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 2cjf_1_L DATA FIRST_RESID 2202 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2202 R HA 0.000 nan 4.340 nan 0.000 0.208 2202 R C 0.000 176.313 176.300 0.021 0.000 0.893 2202 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2202 R CB 0.000 30.316 30.300 0.026 0.000 0.687 2203 S N 0.642 116.352 115.700 0.017 0.000 2.697 2203 S HA 0.402 4.872 4.470 0.000 0.000 0.289 2203 S C 0.423 175.034 174.600 0.018 0.000 1.149 2203 S CA -0.800 57.411 58.200 0.019 0.000 0.850 2203 S CB 1.331 64.541 63.200 0.017 0.000 1.151 2203 S HN 0.368 nan 8.310 nan 0.000 0.491 2204 L N 1.572 122.810 121.223 0.026 0.000 2.081 2204 L HA 0.029 4.369 4.340 0.000 0.000 0.212 2204 L C 3.069 179.950 176.870 0.019 0.000 1.080 2204 L CA 2.512 57.370 54.840 0.030 0.000 0.754 2204 L CB -1.795 40.293 42.059 0.048 0.000 0.893 2204 L HN 0.969 nan 8.230 nan 0.000 0.433 2205 A N -0.819 122.011 122.820 0.017 0.000 1.917 2205 A HA -0.245 4.075 4.320 0.000 0.000 0.219 2205 A C 2.211 179.794 177.584 -0.002 0.000 1.182 2205 A CA 2.299 54.342 52.037 0.010 0.000 0.633 2205 A CB -0.432 18.574 19.000 0.010 0.000 0.819 2205 A HN 0.577 nan 8.150 nan 0.000 0.448 2206 N N -1.579 117.117 118.700 -0.007 0.000 2.397 2206 N HA 0.290 5.030 4.740 0.000 0.000 0.190 2206 N C 0.046 175.530 175.510 -0.043 0.000 1.099 2206 N CA 0.844 53.882 53.050 -0.020 0.000 0.876 2206 N CB 0.644 39.123 38.487 -0.014 0.000 1.143 2206 N HN 0.423 nan 8.380 nan 0.000 0.468 2207 A N 1.586 124.379 122.820 -0.046 0.000 2.393 2207 A HA 0.647 4.967 4.320 0.000 0.000 0.306 2207 A C -2.687 174.845 177.584 -0.087 0.000 1.050 2207 A CA -1.366 50.611 52.037 -0.101 0.000 0.724 2207 A CB 1.493 20.439 19.000 -0.090 0.000 1.248 2207 A HN -0.180 nan 8.150 nan 0.000 0.424 2208 P HA 0.150 nan 4.420 nan 0.000 0.268 2208 P C -0.546 176.801 177.300 0.078 0.000 1.208 2208 P CA 0.261 63.319 63.100 -0.069 0.000 0.777 2208 P CB 0.331 31.942 31.700 -0.148 0.000 0.875 2209 I N 2.241 122.897 120.570 0.142 0.000 2.416 2209 I HA 0.143 4.313 4.170 0.000 0.000 0.288 2209 I C 0.866 177.134 176.117 0.252 0.000 1.051 2209 I CA -0.394 61.013 61.300 0.179 0.000 1.375 2209 I CB 0.522 38.596 38.000 0.123 0.000 1.407 2209 I HN 0.295 nan 8.210 nan 0.000 0.516 2210 M N 8.454 128.180 119.600 0.209 0.000 2.200 2210 M HA 0.404 4.884 4.480 0.000 0.000 0.355 2210 M C -0.866 175.448 176.300 0.024 0.000 1.283 2210 M CA 0.564 55.868 55.300 0.008 0.000 1.124 2210 M CB 0.257 32.642 32.600 -0.357 0.000 1.625 2210 M HN 0.341 nan 8.290 nan 0.000 0.463 2211 I N 7.026 127.604 120.570 0.013 0.000 2.448 2211 I HA 0.332 4.502 4.170 0.000 0.000 0.281 2211 I C -1.326 174.687 176.117 -0.173 0.000 1.027 2211 I CA -0.382 60.920 61.300 0.004 0.000 1.111 2211 I CB 0.866 38.973 38.000 0.178 0.000 1.236 2211 I HN 0.573 nan 8.210 nan 0.000 0.452 2212 L N 6.232 127.403 121.223 -0.088 0.000 2.317 2212 L HA 0.557 4.897 4.340 0.000 0.000 0.281 2212 L C -0.313 176.522 176.870 -0.057 0.000 1.024 2212 L CA -0.551 54.258 54.840 -0.052 0.000 0.810 2212 L CB 1.408 43.495 42.059 0.047 0.000 1.240 2212 L HN 0.547 nan 8.230 nan 0.000 0.427 2213 N N 1.640 120.302 118.700 -0.062 0.000 2.354 2213 N HA 0.354 5.094 4.740 0.000 0.000 0.287 2213 N C -0.061 175.458 175.510 0.014 0.000 1.016 2213 N CA -0.257 52.772 53.050 -0.035 0.000 0.871 2213 N CB 2.578 40.992 38.487 -0.122 0.000 1.299 2213 N HN 0.764 nan 8.380 nan 0.000 0.482 2214 G N 1.827 110.628 108.800 0.001 0.000 2.525 2214 G HA2 0.214 4.174 3.960 0.000 0.000 0.276 2214 G HA3 0.214 4.174 3.960 0.000 0.000 0.276 2214 G C -2.380 172.459 174.900 -0.102 0.000 1.388 2214 G CA -0.574 44.508 45.100 -0.030 0.000 1.050 2214 G HN 0.291 nan 8.290 nan 0.000 0.520 2215 P HA 0.108 nan 4.420 nan 0.000 0.271 2215 P C -0.159 177.037 177.300 -0.173 0.000 1.218 2215 P CA -0.001 62.954 63.100 -0.241 0.000 0.780 2215 P CB 1.287 32.723 31.700 -0.440 0.000 0.901 2216 N N -0.162 118.465 118.700 -0.122 0.000 2.915 2216 N HA -0.148 4.592 4.740 0.000 0.000 0.192 2216 N C 1.256 176.710 175.510 -0.094 0.000 1.128 2216 N CA 1.062 54.048 53.050 -0.108 0.000 1.079 2216 N CB -1.849 36.559 38.487 -0.132 0.000 0.964 2216 N HN 0.330 nan 8.380 nan 0.000 0.561 2217 L N 2.445 123.620 121.223 -0.080 0.000 2.191 2217 L HA -0.110 4.230 4.340 0.000 0.000 0.212 2217 L C 2.125 178.985 176.870 -0.016 0.000 1.103 2217 L CA 1.680 56.489 54.840 -0.052 0.000 0.769 2217 L CB -0.473 41.579 42.059 -0.012 0.000 0.908 2217 L HN 0.385 nan 8.230 nan 0.000 0.438 2218 N N 0.852 119.550 118.700 -0.003 0.000 2.258 2218 N HA -0.230 4.510 4.740 0.000 0.000 0.187 2218 N C 1.461 176.974 175.510 0.005 0.000 1.012 2218 N CA 1.438 54.499 53.050 0.018 0.000 0.870 2218 N CB -0.404 38.098 38.487 0.024 0.000 0.977 2218 N HN 0.430 nan 8.380 nan 0.000 0.434 2219 L N 0.281 121.493 121.223 -0.018 0.000 2.628 2219 L HA 0.263 4.603 4.340 0.000 0.000 0.229 2219 L C 0.457 177.312 176.870 -0.026 0.000 1.137 2219 L CA -0.709 54.119 54.840 -0.019 0.000 0.909 2219 L CB -0.104 41.938 42.059 -0.028 0.000 1.137 2219 L HN 0.039 nan 8.230 nan 0.000 0.470 2220 L N 1.026 122.230 121.223 -0.031 0.000 2.605 2220 L HA 0.077 4.417 4.340 0.000 0.000 0.296 2220 L C 1.302 178.175 176.870 0.004 0.000 1.255 2220 L CA 1.847 56.672 54.840 -0.025 0.000 0.879 2220 L CB 0.325 42.381 42.059 -0.004 0.000 1.124 2220 L HN 0.368 nan 8.230 nan 0.000 0.507 2221 G N 2.148 110.962 108.800 0.024 0.000 2.812 2221 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 2221 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 2221 G C 0.837 175.755 174.900 0.030 0.000 1.275 2221 G CA 0.351 45.469 45.100 0.031 0.000 0.769 2221 G HN 0.636 nan 8.290 nan 0.000 0.527 2222 Q N 1.252 121.063 119.800 0.018 0.000 2.576 2222 Q HA 0.184 4.524 4.340 0.000 0.000 0.219 2222 Q C 0.893 176.908 176.000 0.025 0.000 0.976 2222 Q CA 1.256 57.069 55.803 0.017 0.000 0.977 2222 Q CB -0.221 28.522 28.738 0.008 0.000 0.988 2222 Q HN 0.885 nan 8.270 nan 0.000 0.555 2223 R N -3.491 117.034 120.500 0.043 0.000 3.652 2223 R HA -0.013 4.327 4.340 0.000 0.000 0.274 2223 R C -1.299 175.061 176.300 0.101 0.000 0.967 2223 R CA -0.768 55.366 56.100 0.056 0.000 0.907 2223 R CB -0.081 30.245 30.300 0.043 0.000 1.311 2223 R HN -0.037 nan 8.270 nan 0.000 0.552 2224 Q N 0.382 120.241 119.800 0.099 0.000 2.423 2224 Q HA -0.120 4.220 4.340 0.000 0.000 0.332 2224 Q C -1.352 174.730 176.000 0.138 0.000 1.355 2224 Q CA 0.682 56.558 55.803 0.121 0.000 0.947 2224 Q CB -0.371 28.474 28.738 0.178 0.000 1.189 2224 Q HN 0.596 nan 8.270 nan 0.000 0.418 2225 P HA -0.154 nan 4.420 nan 0.000 0.237 2225 P C 0.443 177.766 177.300 0.040 0.000 1.178 2225 P CA 1.242 64.391 63.100 0.082 0.000 0.766 2225 P CB 0.132 31.866 31.700 0.056 0.000 0.876 2226 E N -0.975 119.237 120.200 0.019 0.000 2.427 2226 E HA -0.011 4.339 4.350 0.000 0.000 0.196 2226 E C 1.661 178.220 176.600 -0.068 0.000 1.028 2226 E CA 0.671 57.062 56.400 -0.016 0.000 0.864 2226 E CB -0.434 29.260 29.700 -0.009 0.000 0.813 2226 E HN 0.190 nan 8.360 nan 0.000 0.514 2227 I N -0.928 119.573 120.570 -0.114 0.000 3.812 2227 I HA 0.045 4.215 4.170 0.000 0.000 0.292 2227 I C 0.905 176.739 176.117 -0.473 0.000 1.206 2227 I CA 0.577 61.665 61.300 -0.353 0.000 1.370 2227 I CB -0.297 37.382 38.000 -0.535 0.000 1.328 2227 I HN 0.069 nan 8.210 nan 0.000 0.453 2228 Y N 1.526 121.840 120.300 0.023 0.000 2.481 2228 Y HA 0.554 5.104 4.550 0.000 0.000 0.247 2228 Y C 1.374 177.293 175.900 0.032 0.000 1.151 2228 Y CA 0.172 58.292 58.100 0.034 0.000 1.238 2228 Y CB 0.203 38.689 38.460 0.043 0.000 1.179 2228 Y HN 0.229 nan 8.280 nan 0.000 0.524 2229 G N 0.197 109.075 108.800 0.130 0.000 2.757 2229 G HA2 -0.213 3.747 3.960 0.000 0.000 0.638 2229 G HA3 -0.213 3.747 3.960 0.000 0.000 0.638 2229 G C 0.437 175.386 174.900 0.081 0.000 1.344 2229 G CA -0.110 45.041 45.100 0.084 0.000 0.855 2229 G HN 0.109 nan 8.290 nan 0.000 0.537 2230 S N 0.166 115.895 115.700 0.049 0.000 2.524 2230 S HA 0.203 4.673 4.470 0.000 0.000 0.215 2230 S C 0.471 175.085 174.600 0.025 0.000 0.986 2230 S CA 0.633 58.855 58.200 0.036 0.000 0.911 2230 S CB 0.137 63.351 63.200 0.024 0.000 0.805 2230 S HN 0.699 nan 8.310 nan 0.000 0.501 2231 D N 3.079 123.493 120.400 0.023 0.000 2.423 2231 D HA 0.257 4.897 4.640 0.000 0.000 0.238 2231 D C 0.827 177.129 176.300 0.005 0.000 1.142 2231 D CA 0.339 54.341 54.000 0.003 0.000 0.884 2231 D CB 0.515 41.309 40.800 -0.009 0.000 1.199 2231 D HN 0.264 nan 8.370 nan 0.000 0.438 2232 T N -1.134 113.412 114.554 -0.013 0.000 2.884 2232 T HA 0.233 4.583 4.350 0.000 0.000 0.277 2232 T C 0.953 175.642 174.700 -0.019 0.000 0.976 2232 T CA -0.816 61.279 62.100 -0.008 0.000 0.956 2232 T CB 0.708 69.570 68.868 -0.010 0.000 1.113 2232 T HN 0.168 nan 8.240 nan 0.000 0.554 2233 L N 1.198 122.424 121.223 0.005 0.000 2.093 2233 L HA 0.214 4.554 4.340 0.000 0.000 0.208 2233 L C 2.826 179.684 176.870 -0.020 0.000 1.085 2233 L CA 2.244 57.107 54.840 0.039 0.000 0.755 2233 L CB -1.507 40.615 42.059 0.105 0.000 0.904 2233 L HN 0.922 nan 8.230 nan 0.000 0.435 2234 A N -0.568 122.228 122.820 -0.040 0.000 1.917 2234 A HA -0.271 4.049 4.320 0.000 0.000 0.219 2234 A C 1.985 179.463 177.584 -0.176 0.000 1.182 2234 A CA 2.078 54.050 52.037 -0.108 0.000 0.633 2234 A CB -0.926 18.037 19.000 -0.062 0.000 0.819 2234 A HN 0.527 nan 8.150 nan 0.000 0.448 2235 D N -0.440 119.883 120.400 -0.127 0.000 2.149 2235 D HA -0.113 4.527 4.640 0.000 0.000 0.198 2235 D C 1.969 178.148 176.300 -0.202 0.000 0.990 2235 D CA 1.477 55.398 54.000 -0.132 0.000 0.839 2235 D CB -0.413 40.338 40.800 -0.081 0.000 0.948 2235 D HN 0.249 nan 8.370 nan 0.000 0.460 2236 V N 0.679 120.441 119.914 -0.253 0.000 2.488 2236 V HA -0.157 3.963 4.120 0.000 0.000 0.246 2236 V C 2.400 178.149 176.094 -0.576 0.000 1.046 2236 V CA 1.475 63.558 62.300 -0.361 0.000 1.053 2236 V CB -0.278 31.325 31.823 -0.367 0.000 0.679 2236 V HN 0.213 nan 8.190 nan 0.000 0.458 2237 E N 0.617 120.275 120.200 -0.902 0.000 2.047 2237 E HA -0.200 4.150 4.350 0.000 0.000 0.191 2237 E C 2.253 178.463 176.600 -0.650 0.000 0.987 2237 E CA 1.320 56.823 56.400 -1.494 0.000 0.799 2237 E CB -0.248 28.474 29.700 -1.630 0.000 0.752 2237 E HN 0.508 nan 8.360 nan 0.000 0.449 2238 A N 1.500 124.072 122.820 -0.413 0.000 1.884 2238 A HA -0.238 4.082 4.320 0.000 0.000 0.219 2238 A C 2.269 179.741 177.584 -0.186 0.000 1.197 2238 A CA 1.802 53.698 52.037 -0.234 0.000 0.637 2238 A CB -1.085 17.816 19.000 -0.165 0.000 0.827 2238 A HN 0.376 nan 8.150 nan 0.000 0.450 2239 L N -0.821 120.292 121.223 -0.184 0.000 2.051 2239 L HA -0.336 4.004 4.340 0.000 0.000 0.214 2239 L C 2.801 179.631 176.870 -0.067 0.000 1.076 2239 L CA 1.858 56.633 54.840 -0.109 0.000 0.758 2239 L CB -0.621 41.377 42.059 -0.101 0.000 0.890 2239 L HN 0.576 nan 8.230 nan 0.000 0.433 2240 C N -1.629 117.601 119.300 -0.116 0.000 2.453 2240 C HA -0.110 4.350 4.460 0.000 0.000 0.277 2240 C C 2.753 177.738 174.990 -0.009 0.000 1.262 2240 C CA 0.434 59.439 59.018 -0.022 0.000 1.718 2240 C CB -0.524 27.214 27.740 -0.004 0.000 2.031 2240 C HN 0.369 nan 8.230 nan 0.000 0.480 2241 V N 1.460 121.328 119.914 -0.077 0.000 2.392 2241 V HA -0.249 3.871 4.120 0.000 0.000 0.249 2241 V C 2.554 178.643 176.094 -0.009 0.000 1.059 2241 V CA 2.100 64.374 62.300 -0.042 0.000 1.051 2241 V CB -0.707 31.068 31.823 -0.080 0.000 0.658 2241 V HN 0.594 nan 8.190 nan 0.000 0.455 2242 K N 0.271 120.662 120.400 -0.015 0.000 2.031 2242 K HA -0.085 4.235 4.320 0.000 0.000 0.205 2242 K C 2.249 178.881 176.600 0.055 0.000 1.049 2242 K CA 1.342 57.633 56.287 0.006 0.000 0.939 2242 K CB -0.258 32.236 32.500 -0.010 0.000 0.717 2242 K HN 0.390 nan 8.250 nan 0.000 0.438 2243 A N 1.298 124.175 122.820 0.095 0.000 1.908 2243 A HA -0.119 4.201 4.320 0.000 0.000 0.218 2243 A C 2.326 180.114 177.584 0.340 0.000 1.181 2243 A CA 2.001 54.166 52.037 0.212 0.000 0.627 2243 A CB -0.736 18.370 19.000 0.176 0.000 0.818 2243 A HN 0.493 nan 8.150 nan 0.000 0.445 2244 A N -0.262 122.673 122.820 0.192 0.000 1.898 2244 A HA 0.230 4.550 4.320 0.000 0.000 0.216 2244 A C 2.519 180.202 177.584 0.165 0.000 1.181 2244 A CA 1.918 54.067 52.037 0.187 0.000 0.620 2244 A CB -1.077 17.986 19.000 0.106 0.000 0.819 2244 A HN 1.068 nan 8.150 nan 0.000 0.442 2245 A N 0.283 123.154 122.820 0.086 0.000 1.873 2245 A HA 0.021 4.341 4.320 0.000 0.000 0.218 2245 A C 2.476 180.056 177.584 -0.006 0.000 1.193 2245 A CA 2.497 54.552 52.037 0.031 0.000 0.629 2245 A CB -1.269 17.734 19.000 0.005 0.000 0.826 2245 A HN 1.281 nan 8.150 nan 0.000 0.447 2246 A N -2.023 120.762 122.820 -0.058 0.000 2.194 2246 A HA -0.188 4.132 4.320 0.000 0.000 0.220 2246 A C 1.655 178.981 177.584 -0.431 0.000 1.162 2246 A CA 1.663 53.546 52.037 -0.257 0.000 0.674 2246 A CB -0.722 18.070 19.000 -0.348 0.000 0.789 2246 A HN 0.727 nan 8.150 nan 0.000 0.470 2247 H N -2.389 116.694 119.070 0.021 0.000 2.893 2247 H HA 0.289 4.845 4.556 0.000 0.000 0.270 2247 H C 1.490 176.828 175.328 0.018 0.000 1.095 2247 H CA 0.543 56.605 56.048 0.023 0.000 1.186 2247 H CB 0.447 30.228 29.762 0.032 0.000 1.562 2247 H HN 0.613 nan 8.280 nan 0.000 0.536 2248 G N 0.987 109.829 108.800 0.070 0.000 2.143 2248 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 2248 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 2248 G C 0.617 175.550 174.900 0.054 0.000 0.981 2248 G CA 0.209 45.338 45.100 0.047 0.000 0.665 2248 G HN 0.701 nan 8.290 nan 0.000 0.528 2249 G N -1.167 107.680 108.800 0.078 0.000 2.597 2249 G HA2 0.944 4.904 3.960 0.000 0.000 0.317 2249 G HA3 0.944 4.904 3.960 0.000 0.000 0.317 2249 G C -0.029 174.901 174.900 0.050 0.000 1.230 2249 G CA 0.571 45.710 45.100 0.066 0.000 0.996 2249 G HN 1.249 nan 8.290 nan 0.000 0.490 2250 T N -2.982 111.596 114.554 0.039 0.000 2.888 2250 T HA 0.758 5.108 4.350 0.000 0.000 0.288 2250 T C -0.325 174.407 174.700 0.053 0.000 1.063 2250 T CA -0.394 61.725 62.100 0.032 0.000 1.010 2250 T CB 1.398 70.270 68.868 0.007 0.000 1.214 2250 T HN 1.532 nan 8.240 nan 0.000 0.533 2251 V N -1.765 118.186 119.914 0.061 0.000 3.040 2251 V HA 0.828 4.948 4.120 0.000 0.000 0.312 2251 V C -1.713 174.451 176.094 0.116 0.000 1.115 2251 V CA -0.877 61.488 62.300 0.108 0.000 0.998 2251 V CB 2.075 33.979 31.823 0.134 0.000 1.042 2251 V HN 1.012 nan 8.190 nan 0.000 0.433 2252 D N 2.310 122.811 120.400 0.168 0.000 2.420 2252 D HA 0.339 4.979 4.640 0.000 0.000 0.255 2252 D C -1.511 174.861 176.300 0.121 0.000 1.185 2252 D CA -0.240 53.847 54.000 0.146 0.000 0.904 2252 D CB 1.107 42.076 40.800 0.282 0.000 1.102 2252 D HN 0.559 nan 8.370 nan 0.000 0.534 2253 F N 3.935 123.858 119.950 -0.044 0.000 2.391 2253 F HA 0.469 4.996 4.527 0.000 0.000 0.359 2253 F C 0.014 175.760 175.800 -0.091 0.000 1.122 2253 F CA -0.343 57.628 58.000 -0.048 0.000 1.120 2253 F CB 0.482 39.455 39.000 -0.046 0.000 1.142 2253 F HN 0.139 nan 8.300 nan 0.000 0.483 2254 R N 3.689 123.906 120.500 -0.472 0.000 2.854 2254 R HA 0.503 4.843 4.340 0.000 0.000 0.271 2254 R C -1.391 174.778 176.300 -0.220 0.000 0.994 2254 R CA -1.216 54.677 56.100 -0.344 0.000 0.945 2254 R CB 2.133 32.086 30.300 -0.579 0.000 1.194 2254 R HN 0.478 nan 8.270 nan 0.000 0.476 2255 Q N 1.398 121.239 119.800 0.068 0.000 2.271 2255 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 2255 Q C -1.819 174.372 176.000 0.319 0.000 1.021 2255 Q CA -0.209 55.680 55.803 0.143 0.000 0.802 2255 Q CB 2.563 31.323 28.738 0.038 0.000 1.282 2255 Q HN 0.618 nan 8.270 nan 0.000 0.431 2256 S N 2.793 118.626 115.700 0.223 0.000 2.549 2256 S HA 0.495 4.965 4.470 0.000 0.000 0.280 2256 S C -0.090 174.545 174.600 0.058 0.000 1.109 2256 S CA -0.454 57.815 58.200 0.115 0.000 0.905 2256 S CB 0.977 64.086 63.200 -0.151 0.000 1.081 2256 S HN 0.651 nan 8.310 nan 0.000 0.477 2257 N N 1.564 120.287 118.700 0.038 0.000 2.412 2257 N HA 0.077 4.817 4.740 0.000 0.000 0.184 2257 N C -0.450 175.010 175.510 -0.084 0.000 1.101 2257 N CA 0.542 53.531 53.050 -0.102 0.000 0.881 2257 N CB -0.029 38.327 38.487 -0.218 0.000 0.969 2257 N HN 0.575 nan 8.380 nan 0.000 0.459 2258 H N 0.742 119.848 119.070 0.060 0.000 2.685 2258 H HA 0.077 4.633 4.556 0.000 0.000 0.286 2258 H C 0.785 176.082 175.328 -0.052 0.000 1.102 2258 H CA -0.175 55.881 56.048 0.012 0.000 1.254 2258 H CB 1.235 30.928 29.762 -0.116 0.000 1.397 2258 H HN 0.262 nan 8.280 nan 0.000 0.473 2259 E N 3.170 123.340 120.200 -0.050 0.000 2.200 2259 E HA -0.243 4.107 4.350 0.000 0.000 0.211 2259 E C 1.850 178.258 176.600 -0.321 0.000 1.048 2259 E CA 1.875 57.954 56.400 -0.535 0.000 0.851 2259 E CB 0.014 29.262 29.700 -0.753 0.000 0.747 2259 E HN 0.862 nan 8.360 nan 0.000 0.462 2260 G N -0.044 108.627 108.800 -0.214 0.000 2.426 2260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 2260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 2260 G C 1.339 176.055 174.900 -0.306 0.000 1.156 2260 G CA 0.584 45.549 45.100 -0.224 0.000 0.802 2260 G HN 0.391 nan 8.290 nan 0.000 0.534 2261 E N 0.283 120.259 120.200 -0.373 0.000 2.049 2261 E HA -0.148 4.202 4.350 0.000 0.000 0.198 2261 E C 2.461 178.501 176.600 -0.934 0.000 1.007 2261 E CA 1.013 57.000 56.400 -0.689 0.000 0.809 2261 E CB -0.286 28.946 29.700 -0.781 0.000 0.749 2261 E HN 0.406 nan 8.360 nan 0.000 0.450 2262 L N 0.259 121.066 121.223 -0.692 0.000 2.051 2262 L HA -0.267 4.073 4.340 0.000 0.000 0.214 2262 L C 2.548 179.246 176.870 -0.287 0.000 1.076 2262 L CA 1.127 55.742 54.840 -0.374 0.000 0.758 2262 L CB -0.591 41.366 42.059 -0.169 0.000 0.890 2262 L HN 0.148 nan 8.230 nan 0.000 0.433 2263 V N -0.340 119.372 119.914 -0.338 0.000 2.255 2263 V HA -0.326 3.794 4.120 0.000 0.000 0.247 2263 V C 2.205 177.984 176.094 -0.525 0.000 1.051 2263 V CA 2.104 64.159 62.300 -0.409 0.000 1.018 2263 V CB -0.602 31.017 31.823 -0.340 0.000 0.641 2263 V HN 0.459 nan 8.190 nan 0.000 0.445 2264 D N -0.913 119.266 120.400 -0.369 0.000 2.104 2264 D HA -0.196 4.444 4.640 0.000 0.000 0.194 2264 D C 1.996 178.325 176.300 0.049 0.000 0.994 2264 D CA 1.460 55.362 54.000 -0.163 0.000 0.830 2264 D CB -0.271 40.460 40.800 -0.116 0.000 0.959 2264 D HN 0.547 nan 8.370 nan 0.000 0.452 2265 W N 1.076 122.300 121.300 -0.126 0.000 2.358 2265 W HA 0.007 4.667 4.660 -0.000 0.000 0.303 2265 W C 2.434 178.872 176.519 -0.135 0.000 1.208 2265 W CA -0.111 57.167 57.345 -0.111 0.000 1.274 2265 W CB -1.256 28.141 29.460 -0.105 0.000 1.138 2265 W HN 0.013 nan 8.180 nan 0.000 0.515 2266 I N -0.623 119.974 120.570 0.046 0.000 2.226 2266 I HA -0.325 3.845 4.170 0.000 0.000 0.245 2266 I C 2.264 178.417 176.117 0.060 0.000 1.100 2266 I CA 1.701 62.995 61.300 -0.011 0.000 1.374 2266 I CB -0.773 37.190 38.000 -0.063 0.000 1.057 2266 I HN 0.060 nan 8.210 nan 0.000 0.413 2267 H N -0.384 118.710 119.070 0.039 0.000 2.353 2267 H HA -0.187 4.369 4.556 0.000 0.000 0.300 2267 H C 2.230 177.588 175.328 0.051 0.000 1.090 2267 H CA 1.249 57.318 56.048 0.036 0.000 1.327 2267 H CB 0.034 29.812 29.762 0.027 0.000 1.383 2267 H HN 0.398 nan 8.280 nan 0.000 0.508 2268 E N 1.138 121.446 120.200 0.179 0.000 2.031 2268 E HA -0.197 4.153 4.350 0.000 0.000 0.193 2268 E C 2.500 179.161 176.600 0.101 0.000 0.994 2268 E CA 0.840 57.321 56.400 0.135 0.000 0.800 2268 E CB -0.095 29.685 29.700 0.134 0.000 0.752 2268 E HN 0.445 nan 8.360 nan 0.000 0.447 2269 A N 1.617 124.415 122.820 -0.037 0.000 1.917 2269 A HA -0.273 4.047 4.320 0.000 0.000 0.219 2269 A C 2.180 179.811 177.584 0.078 0.000 1.182 2269 A CA 1.847 53.813 52.037 -0.118 0.000 0.633 2269 A CB -0.746 18.106 19.000 -0.246 0.000 0.819 2269 A HN 0.291 nan 8.150 nan 0.000 0.448 2270 R N -0.641 119.907 120.500 0.081 0.000 2.134 2270 R HA -0.200 4.140 4.340 0.000 0.000 0.248 2270 R C 1.431 177.787 176.300 0.092 0.000 1.143 2270 R CA 2.282 58.435 56.100 0.090 0.000 0.957 2270 R CB -0.377 29.986 30.300 0.104 0.000 0.867 2270 R HN 0.554 nan 8.270 nan 0.000 0.441 2271 L N -0.660 120.627 121.223 0.106 0.000 2.640 2271 L HA 0.203 4.543 4.340 0.000 0.000 0.230 2271 L C 0.834 177.764 176.870 0.100 0.000 1.123 2271 L CA 0.026 54.918 54.840 0.087 0.000 0.900 2271 L CB 0.309 42.408 42.059 0.067 0.000 1.146 2271 L HN 0.085 nan 8.230 nan 0.000 0.484 2272 N N -2.036 116.769 118.700 0.174 0.000 2.168 2272 N HA 0.117 4.857 4.740 0.000 0.000 0.216 2272 N C -0.239 175.313 175.510 0.071 0.000 1.259 2272 N CA 0.036 53.176 53.050 0.151 0.000 0.902 2272 N CB 0.684 39.286 38.487 0.191 0.000 1.079 2272 N HN 0.255 nan 8.380 nan 0.000 0.507 2273 H N -1.248 117.834 119.070 0.021 0.000 2.771 2273 H HA 0.294 4.850 4.556 -0.000 0.000 0.367 2273 H C 0.981 176.322 175.328 0.022 0.000 1.172 2273 H CA -1.094 54.966 56.048 0.020 0.000 1.186 2273 H CB 1.327 31.101 29.762 0.020 0.000 1.790 2273 H HN 0.062 nan 8.280 nan 0.000 0.556 2274 C N -0.579 118.801 119.300 0.133 0.000 2.696 2274 C HA 0.717 5.177 4.460 0.000 0.000 0.264 2274 C C 0.973 176.010 174.990 0.079 0.000 1.288 2274 C CA 0.456 59.522 59.018 0.080 0.000 1.717 2274 C CB -1.204 26.566 27.740 0.049 0.000 1.893 2274 C HN 0.928 nan 8.230 nan 0.000 0.577 2275 G N 0.049 108.909 108.800 0.100 0.000 2.322 2275 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 2275 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 2275 G C -1.818 173.120 174.900 0.063 0.000 1.369 2275 G CA -0.624 44.516 45.100 0.067 0.000 0.821 2275 G HN 0.401 nan 8.290 nan 0.000 0.536 2276 I N -0.378 120.215 120.570 0.037 0.000 2.656 2276 I HA 0.546 4.716 4.170 0.000 0.000 0.292 2276 I C -0.788 175.340 176.117 0.018 0.000 1.144 2276 I CA -1.233 60.080 61.300 0.020 0.000 1.038 2276 I CB 2.360 40.358 38.000 -0.004 0.000 1.244 2276 I HN 0.266 nan 8.210 nan 0.000 0.420 2277 V N 6.371 126.301 119.914 0.026 0.000 2.376 2277 V HA 0.470 4.590 4.120 0.000 0.000 0.287 2277 V C -0.349 175.743 176.094 -0.003 0.000 1.015 2277 V CA -0.442 61.868 62.300 0.017 0.000 0.834 2277 V CB 2.095 33.962 31.823 0.074 0.000 1.001 2277 V HN 0.579 nan 8.190 nan 0.000 0.428 2278 I N 4.254 124.791 120.570 -0.056 0.000 2.433 2278 I HA 0.548 4.718 4.170 0.000 0.000 0.292 2278 I C -0.415 175.603 176.117 -0.165 0.000 1.001 2278 I CA -0.439 60.819 61.300 -0.070 0.000 1.119 2278 I CB 1.750 39.723 38.000 -0.044 0.000 1.289 2278 I HN 0.593 nan 8.210 nan 0.000 0.438 2279 N N 8.937 127.552 118.700 -0.141 0.000 2.609 2279 N HA 0.405 5.145 4.740 0.000 0.000 0.234 2279 N C -2.253 173.205 175.510 -0.088 0.000 1.001 2279 N CA -2.449 50.484 53.050 -0.195 0.000 0.926 2279 N CB 1.422 39.829 38.487 -0.133 0.000 1.130 2279 N HN 0.307 nan 8.380 nan 0.000 0.510 2280 P HA 0.083 nan 4.420 nan 0.000 0.233 2280 P C 0.459 177.751 177.300 -0.013 0.000 1.167 2280 P CA 0.660 63.764 63.100 0.008 0.000 0.770 2280 P CB 0.199 31.922 31.700 0.037 0.000 0.837 2281 A N 0.436 123.251 122.820 -0.009 0.000 5.585 2281 A HA -0.308 4.012 4.320 0.000 0.000 0.295 2281 A C 2.061 179.635 177.584 -0.017 0.000 1.985 2281 A CA 1.728 53.766 52.037 0.003 0.000 0.716 2281 A CB -2.162 16.794 19.000 -0.073 0.000 1.237 2281 A HN 0.284 nan 8.150 nan 0.000 0.371 2282 A N -2.247 120.541 122.820 -0.053 0.000 1.958 2282 A HA -0.131 4.189 4.320 0.000 0.000 0.221 2282 A C 1.899 179.541 177.584 0.097 0.000 1.178 2282 A CA 2.550 54.625 52.037 0.064 0.000 0.642 2282 A CB -1.005 17.962 19.000 -0.055 0.000 0.816 2282 A HN 1.083 nan 8.150 nan 0.000 0.453 2283 Y N 0.866 121.176 120.300 0.018 0.000 2.483 2283 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 2283 Y C 2.827 178.698 175.900 -0.048 0.000 1.143 2283 Y CA 0.365 58.464 58.100 -0.002 0.000 1.289 2283 Y CB -0.236 38.210 38.460 -0.022 0.000 0.983 2283 Y HN 0.385 nan 8.280 nan 0.000 0.556 2284 S N -0.608 115.052 115.700 -0.065 0.000 2.374 2284 S HA -0.236 4.234 4.470 0.000 0.000 0.227 2284 S C 1.195 175.683 174.600 -0.186 0.000 1.037 2284 S CA 1.642 59.714 58.200 -0.214 0.000 1.024 2284 S CB -0.410 62.535 63.200 -0.426 0.000 0.861 2284 S HN 0.601 nan 8.310 nan 0.000 0.456 2285 H N 0.323 119.506 119.070 0.189 0.000 2.592 2285 H HA 0.212 4.768 4.556 0.000 0.000 0.265 2285 H C 2.212 177.744 175.328 0.340 0.000 0.955 2285 H CA 1.498 57.641 56.048 0.159 0.000 1.175 2285 H CB -0.080 29.799 29.762 0.194 0.000 1.433 2285 H HN 0.662 nan 8.280 nan 0.000 0.537 2286 T N -2.793 112.033 114.554 0.454 0.000 2.987 2286 T HA 0.070 4.420 4.350 0.000 0.000 0.248 2286 T C 1.112 175.994 174.700 0.304 0.000 0.997 2286 T CA -0.037 62.313 62.100 0.416 0.000 1.013 2286 T CB 0.029 69.092 68.868 0.326 0.000 1.077 2286 T HN 0.068 nan 8.240 nan 0.000 0.483 2287 S N 1.537 117.370 115.700 0.221 0.000 2.466 2287 S HA 0.430 4.900 4.470 0.000 0.000 0.313 2287 S C 0.991 175.450 174.600 -0.234 0.000 1.078 2287 S CA -0.667 57.500 58.200 -0.054 0.000 1.115 2287 S CB 0.570 63.681 63.200 -0.149 0.000 1.006 2287 S HN 0.222 nan 8.310 nan 0.000 0.487 2288 V N 5.058 124.714 119.914 -0.430 0.000 3.078 2288 V HA -0.069 4.051 4.120 0.000 0.000 0.265 2288 V C 2.418 178.363 176.094 -0.247 0.000 1.122 2288 V CA 1.942 63.942 62.300 -0.501 0.000 1.141 2288 V CB -1.163 30.361 31.823 -0.499 0.000 0.735 2288 V HN 0.895 nan 8.190 nan 0.000 0.498 2289 A N 0.170 122.868 122.820 -0.203 0.000 1.861 2289 A HA -0.022 4.298 4.320 0.000 0.000 0.212 2289 A C 2.112 179.620 177.584 -0.127 0.000 1.199 2289 A CA 1.111 53.058 52.037 -0.151 0.000 0.613 2289 A CB -0.375 18.527 19.000 -0.163 0.000 0.846 2289 A HN 0.410 nan 8.150 nan 0.000 0.446 2290 I N -0.401 120.079 120.570 -0.150 0.000 2.118 2290 I HA -0.305 3.865 4.170 0.000 0.000 0.241 2290 I C 2.449 178.531 176.117 -0.058 0.000 1.070 2290 I CA 1.597 62.831 61.300 -0.110 0.000 1.327 2290 I CB -0.388 37.553 38.000 -0.098 0.000 1.034 2290 I HN 0.429 nan 8.210 nan 0.000 0.405 2291 L N 0.862 122.056 121.223 -0.048 0.000 2.010 2291 L HA -0.345 3.995 4.340 0.000 0.000 0.219 2291 L C 2.035 178.895 176.870 -0.015 0.000 1.077 2291 L CA 2.213 57.044 54.840 -0.015 0.000 0.773 2291 L CB -0.890 41.162 42.059 -0.012 0.000 0.892 2291 L HN 0.263 nan 8.230 nan 0.000 0.436 2292 D N -0.585 119.792 120.400 -0.037 0.000 2.144 2292 D HA -0.111 4.529 4.640 0.000 0.000 0.200 2292 D C 2.195 178.510 176.300 0.025 0.000 0.978 2292 D CA 1.417 55.411 54.000 -0.011 0.000 0.833 2292 D CB -0.211 40.575 40.800 -0.022 0.000 0.961 2292 D HN 0.541 nan 8.370 nan 0.000 0.470 2293 A N 0.918 123.751 122.820 0.021 0.000 1.892 2293 A HA -0.179 4.141 4.320 0.000 0.000 0.218 2293 A C 2.346 179.967 177.584 0.061 0.000 1.188 2293 A CA 1.197 53.269 52.037 0.059 0.000 0.631 2293 A CB -0.899 18.054 19.000 -0.079 0.000 0.822 2293 A HN 0.249 nan 8.150 nan 0.000 0.447 2294 L N -0.417 120.820 121.223 0.023 0.000 2.376 2294 L HA -0.069 4.271 4.340 0.000 0.000 0.219 2294 L C 1.833 178.724 176.870 0.035 0.000 1.133 2294 L CA 0.482 55.338 54.840 0.028 0.000 0.816 2294 L CB -0.353 41.715 42.059 0.015 0.000 0.933 2294 L HN 0.361 nan 8.230 nan 0.000 0.449 2295 N N -0.740 117.981 118.700 0.035 0.000 2.446 2295 N HA -0.080 4.660 4.740 0.000 0.000 0.179 2295 N C 1.913 177.443 175.510 0.032 0.000 1.054 2295 N CA 1.472 54.540 53.050 0.031 0.000 0.905 2295 N CB 0.109 38.612 38.487 0.025 0.000 0.973 2295 N HN 0.390 nan 8.380 nan 0.000 0.448 2296 T N -2.163 112.418 114.554 0.045 0.000 3.023 2296 T HA -0.009 4.341 4.350 0.000 0.000 0.266 2296 T C 1.319 176.043 174.700 0.040 0.000 1.093 2296 T CA 0.207 62.331 62.100 0.040 0.000 1.129 2296 T CB -0.724 68.167 68.868 0.038 0.000 0.899 2296 T HN 0.069 nan 8.240 nan 0.000 0.491 2297 C N 3.741 123.072 119.300 0.052 0.000 2.894 2297 C HA 0.275 4.735 4.460 0.000 0.000 0.430 2297 C C -0.033 174.977 174.990 0.034 0.000 1.048 2297 C CA -1.610 57.436 59.018 0.045 0.000 1.158 2297 C CB -2.646 25.122 27.740 0.047 0.000 1.634 2297 C HN 0.499 nan 8.230 nan 0.000 0.565 2298 D N 1.022 121.438 120.400 0.028 0.000 2.383 2298 D HA 0.424 5.064 4.640 0.000 0.000 0.252 2298 D C 1.244 177.557 176.300 0.023 0.000 1.166 2298 D CA 1.035 55.049 54.000 0.023 0.000 0.879 2298 D CB 0.494 41.304 40.800 0.017 0.000 1.164 2298 D HN 0.720 nan 8.370 nan 0.000 0.462 2299 G N 1.871 110.684 108.800 0.022 0.000 2.225 2299 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 2299 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 2299 G C -0.080 174.835 174.900 0.024 0.000 1.024 2299 G CA -0.236 44.876 45.100 0.021 0.000 0.784 2299 G HN 0.444 nan 8.290 nan 0.000 0.507 2300 L N 1.188 122.427 121.223 0.028 0.000 2.289 2300 L HA 0.625 4.965 4.340 0.000 0.000 0.285 2300 L C -1.813 175.074 176.870 0.028 0.000 1.049 2300 L CA -2.224 52.636 54.840 0.032 0.000 0.804 2300 L CB 1.223 43.305 42.059 0.038 0.000 1.195 2300 L HN -0.092 nan 8.230 nan 0.000 0.428 2301 P HA 0.158 nan 4.420 nan 0.000 0.271 2301 P C -1.234 176.079 177.300 0.022 0.000 1.226 2301 P CA -0.047 63.067 63.100 0.022 0.000 0.765 2301 P CB 0.979 32.691 31.700 0.021 0.000 0.835 2302 V N 4.772 124.697 119.914 0.017 0.000 2.656 2302 V HA 0.406 4.526 4.120 0.000 0.000 0.307 2302 V C -0.125 175.972 176.094 0.006 0.000 1.051 2302 V CA -0.679 61.628 62.300 0.012 0.000 0.893 2302 V CB 2.571 34.401 31.823 0.012 0.000 0.999 2302 V HN 0.215 nan 8.190 nan 0.000 0.426 2303 V N 3.882 123.793 119.914 -0.004 0.000 2.531 2303 V HA 0.453 4.573 4.120 0.000 0.000 0.301 2303 V C -0.226 175.837 176.094 -0.053 0.000 1.034 2303 V CA -0.635 61.657 62.300 -0.015 0.000 0.865 2303 V CB 1.872 33.694 31.823 -0.003 0.000 0.995 2303 V HN 0.968 nan 8.190 nan 0.000 0.424 2304 E N 3.770 123.931 120.200 -0.066 0.000 2.216 2304 E HA 0.663 5.013 4.350 0.000 0.000 0.279 2304 E C -1.676 174.781 176.600 -0.238 0.000 0.997 2304 E CA -0.451 55.860 56.400 -0.147 0.000 0.817 2304 E CB 1.982 31.624 29.700 -0.097 0.000 1.096 2304 E HN 0.450 nan 8.360 nan 0.000 0.393 2305 V N 5.539 125.191 119.914 -0.436 0.000 2.482 2305 V HA 0.265 4.385 4.120 0.000 0.000 0.295 2305 V C -0.928 174.758 176.094 -0.681 0.000 1.026 2305 V CA -0.786 61.217 62.300 -0.495 0.000 0.856 2305 V CB 1.517 32.976 31.823 -0.606 0.000 1.001 2305 V HN 0.700 nan 8.190 nan 0.000 0.424 2306 H N 5.161 124.162 119.070 -0.116 0.000 2.466 2306 H HA 0.492 5.048 4.556 -0.000 0.000 0.338 2306 H C 0.750 176.064 175.328 -0.023 0.000 1.091 2306 H CA -0.521 55.496 56.048 -0.052 0.000 1.207 2306 H CB 2.603 32.349 29.762 -0.027 0.000 1.466 2306 H HN 0.489 nan 8.280 nan 0.000 0.493 2307 I N 1.094 121.757 120.570 0.154 0.000 2.286 2307 I HA -0.160 4.010 4.170 0.000 0.000 0.245 2307 I C 1.207 177.394 176.117 0.116 0.000 1.104 2307 I CA 0.731 62.131 61.300 0.167 0.000 1.397 2307 I CB 0.056 38.240 38.000 0.308 0.000 1.072 2307 I HN 0.399 nan 8.210 nan 0.000 0.417 2308 S N 0.979 116.747 115.700 0.113 0.000 2.652 2308 S HA 0.155 4.625 4.470 0.000 0.000 0.270 2308 S C 0.129 174.714 174.600 -0.025 0.000 1.243 2308 S CA -0.736 57.425 58.200 -0.065 0.000 0.999 2308 S CB 1.116 64.177 63.200 -0.232 0.000 0.973 2308 S HN 0.211 nan 8.310 nan 0.000 0.544 2309 N N 1.294 119.954 118.700 -0.065 0.000 2.439 2309 N HA 0.113 4.853 4.740 0.000 0.000 0.243 2309 N C 1.104 176.524 175.510 -0.150 0.000 1.088 2309 N CA -0.601 52.417 53.050 -0.053 0.000 0.940 2309 N CB 0.167 38.648 38.487 -0.010 0.000 1.180 2309 N HN 0.814 nan 8.380 nan 0.000 0.505 2310 I N 0.977 121.374 120.570 -0.287 0.000 2.567 2310 I HA -0.144 4.026 4.170 0.000 0.000 0.257 2310 I C 0.775 176.630 176.117 -0.437 0.000 1.184 2310 I CA 1.042 62.111 61.300 -0.384 0.000 1.451 2310 I CB -0.277 37.416 38.000 -0.512 0.000 1.089 2310 I HN 0.360 nan 8.210 nan 0.000 0.441 2311 H N 1.695 120.629 119.070 -0.226 0.000 2.563 2311 H HA 0.091 4.647 4.556 -0.000 0.000 0.272 2311 H C 0.930 176.023 175.328 -0.391 0.000 1.005 2311 H CA 0.704 56.495 56.048 -0.428 0.000 1.171 2311 H CB -0.022 29.563 29.762 -0.296 0.000 1.351 2311 H HN 0.700 nan 8.280 nan 0.000 0.602 2312 Q N 0.142 119.861 119.800 -0.136 0.000 2.164 2312 Q HA 0.196 4.536 4.340 0.000 0.000 0.226 2312 Q C 0.484 176.472 176.000 -0.019 0.000 0.813 2312 Q CA -0.132 55.636 55.803 -0.059 0.000 0.978 2312 Q CB 1.433 30.141 28.738 -0.050 0.000 1.149 2312 Q HN 0.294 nan 8.270 nan 0.000 0.489 2313 R N 0.854 121.343 120.500 -0.018 0.000 2.730 2313 R HA 0.302 4.642 4.340 0.000 0.000 0.228 2313 R C -0.330 175.942 176.300 -0.047 0.000 1.312 2313 R CA -1.039 55.022 56.100 -0.065 0.000 1.093 2313 R CB 0.347 30.546 30.300 -0.169 0.000 1.583 2313 R HN -0.051 nan 8.270 nan 0.000 0.535 2314 E N 1.762 121.834 120.200 -0.213 0.000 3.495 2314 E HA -0.164 4.186 4.350 0.000 0.000 0.272 2314 E C -1.897 174.359 176.600 -0.572 0.000 0.845 2314 E CA 0.091 56.276 56.400 -0.358 0.000 0.974 2314 E CB -0.170 29.099 29.700 -0.719 0.000 0.919 2314 E HN 0.316 nan 8.360 nan 0.000 0.556 2315 P HA -0.203 nan 4.420 nan 0.000 0.220 2315 P C 0.796 177.775 177.300 -0.534 0.000 1.144 2315 P CA 1.073 63.620 63.100 -0.921 0.000 0.800 2315 P CB -0.040 31.414 31.700 -0.410 0.000 0.772 2316 F N -0.679 119.078 119.950 -0.321 0.000 2.259 2316 F HA 0.015 4.542 4.527 0.000 0.000 0.298 2316 F C 1.605 177.215 175.800 -0.318 0.000 1.088 2316 F CA 0.663 58.526 58.000 -0.228 0.000 1.358 2316 F CB -1.102 37.806 39.000 -0.153 0.000 1.040 2316 F HN -0.260 nan 8.300 nan 0.000 0.505 2317 R N 0.060 119.965 120.500 -0.991 0.000 2.319 2317 R HA 0.059 4.399 4.340 0.000 0.000 0.204 2317 R C 1.292 177.418 176.300 -0.291 0.000 0.954 2317 R CA 0.495 56.031 56.100 -0.940 0.000 1.066 2317 R CB -0.829 28.958 30.300 -0.855 0.000 0.991 2317 R HN 0.590 nan 8.270 nan 0.000 0.486 2318 H N -1.089 117.820 119.070 -0.268 0.000 2.436 2318 H HA -0.060 4.496 4.556 0.000 0.000 0.294 2318 H C 0.366 175.691 175.328 -0.004 0.000 1.048 2318 H CA 0.439 56.415 56.048 -0.119 0.000 1.353 2318 H CB 0.160 29.915 29.762 -0.012 0.000 1.414 2318 H HN 0.189 nan 8.280 nan 0.000 0.536 2319 H N 0.289 119.418 119.070 0.098 0.000 2.488 2319 H HA 0.330 4.886 4.556 -0.000 0.000 0.322 2319 H C -0.969 174.414 175.328 0.092 0.000 1.078 2319 H CA -0.599 55.474 56.048 0.041 0.000 1.260 2319 H CB 1.437 31.169 29.762 -0.050 0.000 1.425 2319 H HN -0.072 nan 8.280 nan 0.000 0.471 2320 S N 4.409 119.759 115.700 -0.583 0.000 2.519 2320 S HA 0.179 4.649 4.470 0.000 0.000 0.309 2320 S C 0.247 174.459 174.600 -0.645 0.000 1.100 2320 S CA -0.628 57.251 58.200 -0.535 0.000 1.059 2320 S CB 0.332 63.427 63.200 -0.176 0.000 1.008 2320 S HN 0.767 nan 8.310 nan 0.000 0.478 2321 Y N 3.076 123.111 120.300 -0.443 0.000 2.242 2321 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 2321 Y C 2.320 178.182 175.900 -0.063 0.000 1.137 2321 Y CA 1.122 59.139 58.100 -0.138 0.000 1.181 2321 Y CB -0.001 38.445 38.460 -0.023 0.000 0.989 2321 Y HN 0.577 nan 8.280 nan 0.000 0.527 2322 V N -1.033 118.943 119.914 0.103 0.000 2.594 2322 V HA -0.272 3.848 4.120 0.000 0.000 0.253 2322 V C 2.003 178.131 176.094 0.056 0.000 1.069 2322 V CA 1.956 64.297 62.300 0.068 0.000 1.082 2322 V CB -0.633 31.211 31.823 0.035 0.000 0.680 2322 V HN 0.342 nan 8.190 nan 0.000 0.469 2323 S N -0.611 115.117 115.700 0.047 0.000 2.442 2323 S HA -0.247 4.223 4.470 0.000 0.000 0.236 2323 S C 1.933 176.570 174.600 0.062 0.000 1.007 2323 S CA 1.051 59.284 58.200 0.055 0.000 0.965 2323 S CB -0.260 62.973 63.200 0.055 0.000 0.773 2323 S HN 0.591 nan 8.310 nan 0.000 0.504 2324 Q N 0.593 120.442 119.800 0.081 0.000 2.226 2324 Q HA -0.000 4.340 4.340 0.000 0.000 0.204 2324 Q C 2.247 178.290 176.000 0.071 0.000 0.975 2324 Q CA 1.125 56.983 55.803 0.092 0.000 0.866 2324 Q CB 0.008 28.829 28.738 0.139 0.000 0.915 2324 Q HN 0.315 nan 8.270 nan 0.000 0.440 2325 R N -0.336 120.201 120.500 0.062 0.000 2.191 2325 R HA 0.331 4.671 4.340 0.000 0.000 0.196 2325 R C -0.213 176.108 176.300 0.035 0.000 0.991 2325 R CA 0.709 56.836 56.100 0.046 0.000 1.075 2325 R CB -0.205 30.120 30.300 0.041 0.000 1.040 2325 R HN 0.082 nan 8.270 nan 0.000 0.526 2326 A N 1.470 124.310 122.820 0.033 0.000 2.498 2326 A HA 0.048 4.368 4.320 0.000 0.000 0.239 2326 A C 0.225 177.823 177.584 0.024 0.000 1.068 2326 A CA 0.270 52.320 52.037 0.022 0.000 0.766 2326 A CB 0.100 19.107 19.000 0.013 0.000 1.003 2326 A HN 0.498 nan 8.150 nan 0.000 0.497 2327 D N 1.431 121.842 120.400 0.019 0.000 2.218 2327 D HA 0.007 4.647 4.640 0.000 0.000 0.204 2327 D C 0.915 177.226 176.300 0.019 0.000 0.976 2327 D CA 1.925 55.937 54.000 0.019 0.000 0.853 2327 D CB 0.180 40.989 40.800 0.015 0.000 0.939 2327 D HN 0.714 nan 8.370 nan 0.000 0.481 2328 G N -0.642 108.169 108.800 0.019 0.000 2.704 2328 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 2328 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 2328 G C -1.488 173.428 174.900 0.025 0.000 1.421 2328 G CA -0.446 44.668 45.100 0.022 0.000 0.870 2328 G HN -0.040 nan 8.290 nan 0.000 0.492 2329 V N -0.261 119.679 119.914 0.043 0.000 2.841 2329 V HA 0.762 4.882 4.120 0.000 0.000 0.310 2329 V C -0.686 175.457 176.094 0.081 0.000 1.090 2329 V CA -0.810 61.526 62.300 0.061 0.000 0.930 2329 V CB 1.951 33.840 31.823 0.110 0.000 1.014 2329 V HN 0.710 nan 8.190 nan 0.000 0.425 2330 V N 2.367 122.329 119.914 0.081 0.000 2.569 2330 V HA 0.906 5.026 4.120 0.000 0.000 0.301 2330 V C -0.126 176.040 176.094 0.121 0.000 1.044 2330 V CA -0.261 62.103 62.300 0.107 0.000 0.874 2330 V CB 1.729 33.614 31.823 0.105 0.000 1.002 2330 V HN 1.175 nan 8.190 nan 0.000 0.424 2331 A N 2.886 125.799 122.820 0.156 0.000 2.449 2331 A HA 0.840 5.160 4.320 0.000 0.000 0.302 2331 A C 0.755 178.406 177.584 0.112 0.000 1.048 2331 A CA -0.012 52.119 52.037 0.157 0.000 0.708 2331 A CB 1.728 20.829 19.000 0.170 0.000 1.274 2331 A HN 2.171 nan 8.150 nan 0.000 0.410 2332 G N -0.385 108.462 108.800 0.079 0.000 2.143 2332 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 2332 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 2332 G C 0.602 175.531 174.900 0.048 0.000 0.991 2332 G CA 0.487 45.615 45.100 0.048 0.000 0.689 2332 G HN 1.341 nan 8.290 nan 0.000 0.522 2333 C N 0.865 120.192 119.300 0.045 0.000 2.688 2333 C HA 0.642 5.102 4.460 0.000 0.000 0.297 2333 C C 2.023 176.987 174.990 -0.044 0.000 1.308 2333 C CA 0.123 59.149 59.018 0.013 0.000 1.726 2333 C CB -1.290 26.469 27.740 0.032 0.000 1.982 2333 C HN 1.991 nan 8.230 nan 0.000 0.604 2334 G N 1.594 110.397 108.800 0.005 0.000 2.562 2334 G HA2 -0.256 3.704 3.960 0.000 0.000 0.250 2334 G HA3 -0.256 3.704 3.960 0.000 0.000 0.250 2334 G C 0.779 175.720 174.900 0.069 0.000 1.269 2334 G CA 0.629 45.752 45.100 0.037 0.000 0.919 2334 G HN 0.957 nan 8.290 nan 0.000 0.574 2335 V N -1.881 118.093 119.914 0.101 0.000 2.515 2335 V HA -0.073 4.047 4.120 0.000 0.000 0.250 2335 V C 2.596 178.756 176.094 0.110 0.000 1.058 2335 V CA 2.955 65.369 62.300 0.191 0.000 1.064 2335 V CB -0.869 31.006 31.823 0.085 0.000 0.675 2335 V HN 0.913 nan 8.190 nan 0.000 0.461 2336 Q N 1.338 121.089 119.800 -0.082 0.000 2.217 2336 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 2336 Q C 2.194 177.832 176.000 -0.604 0.000 0.988 2336 Q CA 2.245 57.856 55.803 -0.319 0.000 0.878 2336 Q CB -0.801 27.694 28.738 -0.406 0.000 0.909 2336 Q HN 0.752 nan 8.270 nan 0.000 0.424 2337 G N -0.385 108.163 108.800 -0.419 0.000 2.505 2337 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 2337 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 2337 G C 0.801 175.595 174.900 -0.177 0.000 1.145 2337 G CA 1.250 46.156 45.100 -0.324 0.000 0.761 2337 G HN 0.451 nan 8.290 nan 0.000 0.571 2338 Y N 0.427 120.669 120.300 -0.097 0.000 2.114 2338 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 2338 Y C 3.126 179.031 175.900 0.008 0.000 1.143 2338 Y CA 1.175 59.270 58.100 -0.009 0.000 1.135 2338 Y CB -0.717 37.762 38.460 0.030 0.000 0.980 2338 Y HN 0.050 nan 8.280 nan 0.000 0.499 2339 V N -0.124 119.880 119.914 0.151 0.000 2.282 2339 V HA -0.360 3.760 4.120 0.000 0.000 0.249 2339 V C 2.108 178.327 176.094 0.209 0.000 1.057 2339 V CA 1.962 64.333 62.300 0.117 0.000 1.032 2339 V CB -1.015 30.838 31.823 0.049 0.000 0.645 2339 V HN 0.425 nan 8.190 nan 0.000 0.447 2340 F N 0.811 120.799 119.950 0.063 0.000 2.202 2340 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 2340 F C 2.439 178.239 175.800 0.001 0.000 1.082 2340 F CA 0.732 58.746 58.000 0.024 0.000 1.313 2340 F CB -0.675 38.334 39.000 0.016 0.000 1.024 2340 F HN 0.324 nan 8.300 nan 0.000 0.495 2341 G N 0.352 109.263 108.800 0.185 0.000 2.414 2341 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 2341 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 2341 G C 1.674 176.618 174.900 0.072 0.000 1.188 2341 G CA 0.946 46.100 45.100 0.090 0.000 0.783 2341 G HN 0.163 nan 8.290 nan 0.000 0.537 2342 V N 1.175 121.142 119.914 0.089 0.000 2.250 2342 V HA -0.300 3.820 4.120 0.000 0.000 0.250 2342 V C 2.702 178.743 176.094 -0.088 0.000 1.060 2342 V CA 2.556 64.874 62.300 0.031 0.000 1.030 2342 V CB -0.757 31.107 31.823 0.069 0.000 0.643 2342 V HN 0.507 nan 8.190 nan 0.000 0.445 2343 E N -0.558 119.587 120.200 -0.092 0.000 2.160 2343 E HA -0.279 4.071 4.350 0.000 0.000 0.195 2343 E C 2.390 178.921 176.600 -0.114 0.000 0.991 2343 E CA 1.252 57.530 56.400 -0.202 0.000 0.810 2343 E CB -0.181 29.504 29.700 -0.024 0.000 0.742 2343 E HN 0.313 nan 8.360 nan 0.000 0.466 2344 R N 1.141 121.620 120.500 -0.035 0.000 2.073 2344 R HA -0.063 4.277 4.340 0.000 0.000 0.229 2344 R C 2.028 178.314 176.300 -0.023 0.000 1.120 2344 R CA 1.092 57.180 56.100 -0.021 0.000 0.967 2344 R CB -0.455 29.849 30.300 0.006 0.000 0.862 2344 R HN 0.124 nan 8.270 nan 0.000 0.436 2345 I N 0.816 121.375 120.570 -0.019 0.000 2.127 2345 I HA -0.228 3.942 4.170 0.000 0.000 0.241 2345 I C 2.277 178.382 176.117 -0.021 0.000 1.075 2345 I CA 1.589 62.883 61.300 -0.009 0.000 1.334 2345 I CB -1.576 36.430 38.000 0.010 0.000 1.040 2345 I HN 0.220 nan 8.210 nan 0.000 0.405 2346 A N 1.463 124.244 122.820 -0.064 0.000 1.896 2346 A HA -0.266 4.054 4.320 0.000 0.000 0.220 2346 A C 2.545 180.112 177.584 -0.028 0.000 1.206 2346 A CA 2.844 54.843 52.037 -0.064 0.000 0.647 2346 A CB -1.077 17.798 19.000 -0.209 0.000 0.828 2346 A HN 0.485 nan 8.150 nan 0.000 0.455 2347 A N -1.835 120.962 122.820 -0.039 0.000 2.131 2347 A HA 0.125 4.445 4.320 0.000 0.000 0.220 2347 A C 1.924 179.507 177.584 -0.001 0.000 1.158 2347 A CA 1.592 53.623 52.037 -0.011 0.000 0.665 2347 A CB -0.304 18.687 19.000 -0.016 0.000 0.795 2347 A HN 0.519 nan 8.150 nan 0.000 0.460 2348 L N -2.812 118.410 121.223 -0.002 0.000 2.920 2348 L HA 0.300 4.640 4.340 0.000 0.000 0.257 2348 L C 1.856 178.733 176.870 0.011 0.000 1.150 2348 L CA 0.628 55.471 54.840 0.005 0.000 0.959 2348 L CB 0.500 42.562 42.059 0.005 0.000 1.321 2348 L HN 0.267 nan 8.230 nan 0.000 0.555 2349 A N -0.424 122.403 122.820 0.013 0.000 2.387 2349 A HA 0.670 4.990 4.320 0.000 0.000 0.234 2349 A C 0.754 178.350 177.584 0.020 0.000 1.253 2349 A CA 0.457 52.506 52.037 0.019 0.000 0.894 2349 A CB 0.030 19.044 19.000 0.024 0.000 0.963 2349 A HN 0.307 nan 8.150 nan 0.000 0.508 2350 G N 0.000 108.811 108.800 0.018 0.000 5.446 2350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 2350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2350 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2350 G HN 0.000 nan 8.290 nan 0.000 0.925