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 2bt4_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 0.000 176.310 176.300 0.016 0.000 0.893 2202 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2202 R CB 0.000 30.306 30.300 0.011 0.000 0.687 2203 S N 0.397 116.104 115.700 0.013 0.000 2.713 2203 S HA 0.356 4.821 4.470 -0.008 0.000 0.283 2203 S C 1.020 175.631 174.600 0.019 0.000 1.161 2203 S CA -0.812 57.398 58.200 0.017 0.000 0.999 2203 S CB 1.192 64.402 63.200 0.015 0.000 1.039 2203 S HN 0.498 nan 8.310 nan 0.000 0.548 2204 L N 1.129 122.368 121.223 0.027 0.000 2.127 2204 L HA -0.000 4.335 4.340 -0.008 0.000 0.211 2204 L C 2.782 179.666 176.870 0.024 0.000 1.089 2204 L CA 2.073 56.932 54.840 0.033 0.000 0.757 2204 L CB -1.218 40.872 42.059 0.051 0.000 0.899 2204 L HN 0.977 nan 8.230 nan 0.000 0.434 2205 A N -0.937 121.895 122.820 0.020 0.000 2.015 2205 A HA -0.124 4.192 4.320 -0.008 0.000 0.219 2205 A C 1.958 179.542 177.584 0.001 0.000 1.163 2205 A CA 1.592 53.637 52.037 0.012 0.000 0.646 2205 A CB -0.311 18.696 19.000 0.012 0.000 0.806 2205 A HN 0.499 nan 8.150 nan 0.000 0.448 2206 N N -1.026 117.672 118.700 -0.004 0.000 2.250 2206 N HA 0.353 5.089 4.740 -0.008 0.000 0.190 2206 N C -0.040 175.449 175.510 -0.034 0.000 1.116 2206 N CA 0.953 53.994 53.050 -0.015 0.000 0.881 2206 N CB 0.804 39.284 38.487 -0.011 0.000 1.006 2206 N HN 0.436 nan 8.380 nan 0.000 0.491 2207 A N 1.000 123.798 122.820 -0.036 0.000 2.574 2207 A HA 0.596 4.912 4.320 -0.008 0.000 0.297 2207 A C -2.835 174.715 177.584 -0.056 0.000 1.062 2207 A CA -1.099 50.889 52.037 -0.081 0.000 0.686 2207 A CB 1.670 20.614 19.000 -0.093 0.000 1.285 2207 A HN -0.206 nan 8.150 nan 0.000 0.403 2208 P HA 0.389 nan 4.420 nan 0.000 0.272 2208 P C -0.537 176.835 177.300 0.119 0.000 1.230 2208 P CA -0.011 63.096 63.100 0.012 0.000 0.788 2208 P CB 0.407 32.119 31.700 0.019 0.000 0.949 2209 I N 1.494 122.143 120.570 0.133 0.000 2.441 2209 I HA 0.195 4.360 4.170 -0.008 0.000 0.287 2209 I C 0.953 177.165 176.117 0.157 0.000 1.049 2209 I CA -0.630 60.754 61.300 0.140 0.000 1.381 2209 I CB 0.535 38.592 38.000 0.096 0.000 1.409 2209 I HN 0.265 nan 8.210 nan 0.000 0.523 2210 M N 8.141 127.792 119.600 0.085 0.000 2.162 2210 M HA 0.366 4.841 4.480 -0.008 0.000 0.356 2210 M C -0.729 175.534 176.300 -0.061 0.000 1.303 2210 M CA 0.390 55.637 55.300 -0.089 0.000 1.116 2210 M CB 0.243 32.635 32.600 -0.347 0.000 1.632 2210 M HN 0.324 nan 8.290 nan 0.000 0.469 2211 I N 7.656 128.173 120.570 -0.087 0.000 2.354 2211 I HA 0.302 4.468 4.170 -0.008 0.000 0.286 2211 I C -1.132 174.811 176.117 -0.289 0.000 1.007 2211 I CA -0.459 60.768 61.300 -0.121 0.000 1.167 2211 I CB 0.469 38.449 38.000 -0.034 0.000 1.320 2211 I HN 0.650 nan 8.210 nan 0.000 0.458 2212 L N 6.622 127.742 121.223 -0.171 0.000 2.307 2212 L HA 0.521 4.856 4.340 -0.008 0.000 0.284 2212 L C -0.205 176.611 176.870 -0.090 0.000 1.023 2212 L CA -0.524 54.243 54.840 -0.120 0.000 0.810 2212 L CB 1.602 43.660 42.059 -0.002 0.000 1.231 2212 L HN 0.537 nan 8.230 nan 0.000 0.423 2213 N N 1.682 120.338 118.700 -0.074 0.000 2.296 2213 N HA 0.419 5.154 4.740 -0.008 0.000 0.294 2213 N C -0.140 175.405 175.510 0.059 0.000 1.033 2213 N CA -0.269 52.773 53.050 -0.014 0.000 0.839 2213 N CB 2.735 41.179 38.487 -0.071 0.000 1.395 2213 N HN 0.761 nan 8.380 nan 0.000 0.479 2214 G N 1.365 110.196 108.800 0.052 0.000 2.509 2214 G HA2 0.380 4.335 3.960 -0.008 0.000 0.269 2214 G HA3 0.380 4.335 3.960 -0.008 0.000 0.269 2214 G C -2.531 172.360 174.900 -0.015 0.000 1.416 2214 G CA -0.889 44.245 45.100 0.056 0.000 1.052 2214 G HN 0.274 nan 8.290 nan 0.000 0.542 2215 P HA 0.066 nan 4.420 nan 0.000 0.269 2215 P C -0.156 177.071 177.300 -0.122 0.000 1.209 2215 P CA 0.134 63.136 63.100 -0.163 0.000 0.776 2215 P CB 0.875 32.351 31.700 -0.373 0.000 0.876 2216 N N -0.030 118.619 118.700 -0.085 0.000 2.951 2216 N HA -0.167 4.569 4.740 -0.008 0.000 0.213 2216 N C 1.100 176.571 175.510 -0.066 0.000 0.877 2216 N CA 1.023 54.028 53.050 -0.075 0.000 1.042 2216 N CB -1.712 36.720 38.487 -0.093 0.000 1.005 2216 N HN 0.391 nan 8.380 nan 0.000 0.604 2217 L N 2.105 123.300 121.223 -0.046 0.000 2.362 2217 L HA -0.073 4.262 4.340 -0.008 0.000 0.219 2217 L C 2.108 178.978 176.870 -0.001 0.000 1.134 2217 L CA 1.207 56.029 54.840 -0.029 0.000 0.807 2217 L CB -0.472 41.597 42.059 0.017 0.000 0.927 2217 L HN 0.349 nan 8.230 nan 0.000 0.447 2218 N N 1.144 119.851 118.700 0.013 0.000 2.348 2218 N HA -0.221 4.514 4.740 -0.008 0.000 0.185 2218 N C 1.423 176.935 175.510 0.003 0.000 1.019 2218 N CA 1.371 54.437 53.050 0.026 0.000 0.880 2218 N CB -0.412 38.096 38.487 0.035 0.000 0.965 2218 N HN 0.432 nan 8.380 nan 0.000 0.437 2219 L N 0.245 121.455 121.223 -0.021 0.000 2.611 2219 L HA 0.254 4.590 4.340 -0.008 0.000 0.229 2219 L C 0.514 177.357 176.870 -0.046 0.000 1.137 2219 L CA -0.637 54.185 54.840 -0.031 0.000 0.901 2219 L CB -0.216 41.820 42.059 -0.038 0.000 1.098 2219 L HN 0.059 nan 8.230 nan 0.000 0.456 2220 L N 1.035 122.227 121.223 -0.051 0.000 2.525 2220 L HA 0.226 4.561 4.340 -0.008 0.000 0.278 2220 L C 1.209 178.065 176.870 -0.024 0.000 1.218 2220 L CA 1.569 56.373 54.840 -0.060 0.000 0.878 2220 L CB 0.550 42.588 42.059 -0.035 0.000 1.127 2220 L HN 0.325 nan 8.230 nan 0.000 0.492 2221 G N 2.447 111.244 108.800 -0.004 0.000 2.258 2221 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.233 2221 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.233 2221 G C 0.807 175.716 174.900 0.015 0.000 1.006 2221 G CA 0.431 45.539 45.100 0.015 0.000 0.620 2221 G HN 0.636 nan 8.290 nan 0.000 0.511 2222 Q N 0.042 119.845 119.800 0.004 0.000 2.425 2222 Q HA 0.216 4.552 4.340 -0.008 0.000 0.204 2222 Q C 1.189 177.200 176.000 0.018 0.000 0.933 2222 Q CA 1.058 56.865 55.803 0.007 0.000 0.939 2222 Q CB 0.328 29.065 28.738 -0.001 0.000 1.044 2222 Q HN 0.846 nan 8.270 nan 0.000 0.513 2223 R N -1.987 118.532 120.500 0.032 0.000 2.741 2223 R HA 0.192 4.528 4.340 -0.008 0.000 0.276 2223 R C -1.188 175.174 176.300 0.104 0.000 1.028 2223 R CA -0.895 55.236 56.100 0.052 0.000 0.865 2223 R CB 0.441 30.765 30.300 0.040 0.000 1.268 2223 R HN -0.134 nan 8.270 nan 0.000 0.475 2224 Q N -0.097 119.771 119.800 0.114 0.000 2.423 2224 Q HA -0.122 4.214 4.340 -0.008 0.000 0.332 2224 Q C -1.481 174.620 176.000 0.167 0.000 1.355 2224 Q CA 0.468 56.364 55.803 0.155 0.000 0.947 2224 Q CB -0.661 28.235 28.738 0.264 0.000 1.189 2224 Q HN 0.549 nan 8.270 nan 0.000 0.418 2225 P HA -0.182 nan 4.420 nan 0.000 0.220 2225 P C 0.477 177.810 177.300 0.055 0.000 1.148 2225 P CA 1.405 64.559 63.100 0.091 0.000 0.803 2225 P CB 0.218 31.952 31.700 0.057 0.000 0.782 2226 E N -0.091 120.127 120.200 0.029 0.000 2.204 2226 E HA -0.100 4.245 4.350 -0.008 0.000 0.195 2226 E C 2.088 178.661 176.600 -0.046 0.000 0.990 2226 E CA 0.997 57.395 56.400 -0.003 0.000 0.821 2226 E CB -0.927 28.768 29.700 -0.008 0.000 0.750 2226 E HN 0.349 nan 8.360 nan 0.000 0.477 2227 I N -1.472 119.046 120.570 -0.087 0.000 2.810 2227 I HA -0.037 4.128 4.170 -0.008 0.000 0.262 2227 I C 1.125 177.038 176.117 -0.340 0.000 1.131 2227 I CA 0.722 61.846 61.300 -0.293 0.000 1.453 2227 I CB 0.191 37.874 38.000 -0.529 0.000 1.161 2227 I HN 0.043 nan 8.210 nan 0.000 0.444 2228 Y N 0.703 121.023 120.300 0.032 0.000 2.453 2228 Y HA 0.456 5.000 4.550 -0.008 0.000 0.247 2228 Y C 1.138 177.061 175.900 0.038 0.000 1.124 2228 Y CA 0.183 58.309 58.100 0.043 0.000 1.243 2228 Y CB 0.801 39.290 38.460 0.048 0.000 1.213 2228 Y HN 0.176 nan 8.280 nan 0.000 0.523 2229 G N 0.226 109.118 108.800 0.153 0.000 2.757 2229 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.638 2229 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.638 2229 G C 0.358 175.311 174.900 0.087 0.000 1.344 2229 G CA -0.089 45.068 45.100 0.095 0.000 0.855 2229 G HN 0.036 nan 8.290 nan 0.000 0.537 2230 S N -0.018 115.712 115.700 0.051 0.000 2.539 2230 S HA 0.230 4.696 4.470 -0.008 0.000 0.221 2230 S C 0.477 175.088 174.600 0.018 0.000 0.987 2230 S CA 0.225 58.446 58.200 0.035 0.000 0.929 2230 S CB 0.005 63.219 63.200 0.024 0.000 0.832 2230 S HN 0.560 nan 8.310 nan 0.000 0.492 2231 D N 3.170 123.579 120.400 0.016 0.000 2.382 2231 D HA 0.160 4.795 4.640 -0.008 0.000 0.245 2231 D C 0.736 177.028 176.300 -0.013 0.000 1.120 2231 D CA 0.462 54.457 54.000 -0.008 0.000 0.890 2231 D CB 1.259 42.048 40.800 -0.018 0.000 1.201 2231 D HN 0.316 nan 8.370 nan 0.000 0.433 2232 T N -0.722 113.813 114.554 -0.032 0.000 2.810 2232 T HA 0.144 4.489 4.350 -0.008 0.000 0.277 2232 T C 1.363 176.032 174.700 -0.053 0.000 0.973 2232 T CA -0.823 61.257 62.100 -0.034 0.000 0.949 2232 T CB 0.740 69.586 68.868 -0.036 0.000 1.075 2232 T HN 0.129 nan 8.240 nan 0.000 0.537 2233 L N 0.917 122.122 121.223 -0.031 0.000 2.083 2233 L HA 0.123 4.458 4.340 -0.008 0.000 0.209 2233 L C 2.767 179.565 176.870 -0.119 0.000 1.083 2233 L CA 2.124 56.956 54.840 -0.015 0.000 0.752 2233 L CB -1.432 40.672 42.059 0.076 0.000 0.899 2233 L HN 0.925 nan 8.230 nan 0.000 0.433 2234 A N -0.969 121.782 122.820 -0.116 0.000 1.933 2234 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 2234 A C 1.970 179.416 177.584 -0.230 0.000 1.175 2234 A CA 1.833 53.759 52.037 -0.185 0.000 0.628 2234 A CB -0.681 18.253 19.000 -0.109 0.000 0.814 2234 A HN 0.497 nan 8.150 nan 0.000 0.444 2235 D N -0.152 120.148 120.400 -0.167 0.000 2.117 2235 D HA -0.103 4.533 4.640 -0.008 0.000 0.197 2235 D C 2.084 178.251 176.300 -0.221 0.000 0.987 2235 D CA 1.436 55.340 54.000 -0.160 0.000 0.829 2235 D CB -0.462 40.276 40.800 -0.103 0.000 0.961 2235 D HN 0.235 nan 8.370 nan 0.000 0.460 2236 V N 1.197 120.951 119.914 -0.266 0.000 2.332 2236 V HA -0.246 3.869 4.120 -0.008 0.000 0.248 2236 V C 2.496 178.266 176.094 -0.539 0.000 1.055 2236 V CA 1.909 63.990 62.300 -0.365 0.000 1.038 2236 V CB -0.516 31.049 31.823 -0.430 0.000 0.651 2236 V HN 0.234 nan 8.190 nan 0.000 0.450 2237 E N 0.462 120.112 120.200 -0.916 0.000 2.085 2237 E HA -0.255 4.090 4.350 -0.008 0.000 0.194 2237 E C 2.209 178.479 176.600 -0.549 0.000 0.994 2237 E CA 1.539 57.151 56.400 -1.313 0.000 0.801 2237 E CB -0.290 28.575 29.700 -1.392 0.000 0.743 2237 E HN 0.559 nan 8.360 nan 0.000 0.453 2238 A N 1.029 123.626 122.820 -0.372 0.000 1.902 2238 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 2238 A C 2.236 179.728 177.584 -0.153 0.000 1.181 2238 A CA 1.206 53.116 52.037 -0.211 0.000 0.623 2238 A CB -0.680 18.224 19.000 -0.161 0.000 0.818 2238 A HN 0.357 nan 8.150 nan 0.000 0.443 2239 L N -0.855 120.272 121.223 -0.160 0.000 2.046 2239 L HA -0.263 4.072 4.340 -0.008 0.000 0.208 2239 L C 2.718 179.557 176.870 -0.051 0.000 1.077 2239 L CA 1.445 56.229 54.840 -0.094 0.000 0.747 2239 L CB -0.557 41.446 42.059 -0.094 0.000 0.896 2239 L HN 0.519 nan 8.230 nan 0.000 0.432 2240 C N -1.393 117.867 119.300 -0.066 0.000 2.446 2240 C HA -0.103 4.352 4.460 -0.008 0.000 0.277 2240 C C 2.784 177.788 174.990 0.025 0.000 1.275 2240 C CA 0.218 59.254 59.018 0.031 0.000 1.727 2240 C CB -0.460 27.351 27.740 0.119 0.000 2.010 2240 C HN 0.337 nan 8.230 nan 0.000 0.486 2241 V N 1.405 121.300 119.914 -0.030 0.000 2.287 2241 V HA -0.279 3.837 4.120 -0.008 0.000 0.248 2241 V C 2.547 178.644 176.094 0.005 0.000 1.053 2241 V CA 2.315 64.606 62.300 -0.015 0.000 1.027 2241 V CB -0.690 31.102 31.823 -0.051 0.000 0.646 2241 V HN 0.595 nan 8.190 nan 0.000 0.447 2242 K N 0.178 120.573 120.400 -0.008 0.000 2.026 2242 K HA -0.172 4.143 4.320 -0.008 0.000 0.208 2242 K C 2.210 178.834 176.600 0.041 0.000 1.048 2242 K CA 1.615 57.905 56.287 0.005 0.000 0.929 2242 K CB -0.381 32.113 32.500 -0.009 0.000 0.713 2242 K HN 0.405 nan 8.250 nan 0.000 0.439 2243 A N 0.964 123.823 122.820 0.064 0.000 1.933 2243 A HA -0.105 4.211 4.320 -0.008 0.000 0.218 2243 A C 2.303 180.004 177.584 0.195 0.000 1.175 2243 A CA 1.908 54.025 52.037 0.134 0.000 0.628 2243 A CB -0.771 18.303 19.000 0.124 0.000 0.814 2243 A HN 0.511 nan 8.150 nan 0.000 0.444 2244 A N -0.317 122.581 122.820 0.130 0.000 1.930 2244 A HA 0.237 4.553 4.320 -0.008 0.000 0.217 2244 A C 2.447 180.103 177.584 0.120 0.000 1.175 2244 A CA 1.802 53.919 52.037 0.134 0.000 0.627 2244 A CB -0.849 18.207 19.000 0.094 0.000 0.815 2244 A HN 1.012 nan 8.150 nan 0.000 0.443 2245 A N -0.139 122.723 122.820 0.071 0.000 1.969 2245 A HA 0.238 4.553 4.320 -0.008 0.000 0.218 2245 A C 2.394 179.982 177.584 0.006 0.000 1.169 2245 A CA 1.667 53.724 52.037 0.033 0.000 0.635 2245 A CB -0.832 18.174 19.000 0.012 0.000 0.810 2245 A HN 1.026 nan 8.150 nan 0.000 0.445 2246 A N -1.463 121.356 122.820 -0.001 0.000 2.070 2246 A HA -0.152 4.164 4.320 -0.008 0.000 0.220 2246 A C 1.681 179.048 177.584 -0.362 0.000 1.159 2246 A CA 1.384 53.334 52.037 -0.144 0.000 0.656 2246 A CB -0.629 18.298 19.000 -0.121 0.000 0.800 2246 A HN 0.676 nan 8.150 nan 0.000 0.453 2247 H N -1.884 117.201 119.070 0.024 0.000 2.592 2247 H HA 0.303 4.855 4.556 -0.007 0.000 0.279 2247 H C 1.305 176.645 175.328 0.020 0.000 1.089 2247 H CA 0.431 56.494 56.048 0.025 0.000 1.150 2247 H CB 0.269 30.051 29.762 0.033 0.000 1.575 2247 H HN 0.604 nan 8.280 nan 0.000 0.547 2248 G N 1.000 109.838 108.800 0.063 0.000 2.149 2248 G HA2 -0.202 3.754 3.960 -0.008 0.000 0.235 2248 G HA3 -0.202 3.754 3.960 -0.008 0.000 0.235 2248 G C 0.492 175.424 174.900 0.054 0.000 1.018 2248 G CA 0.214 45.341 45.100 0.044 0.000 0.728 2248 G HN 0.733 nan 8.290 nan 0.000 0.508 2249 G N -1.610 107.232 108.800 0.069 0.000 3.105 2249 G HA2 1.034 4.990 3.960 -0.008 0.000 0.277 2249 G HA3 1.034 4.990 3.960 -0.008 0.000 0.277 2249 G C -0.226 174.704 174.900 0.050 0.000 1.375 2249 G CA 0.651 45.786 45.100 0.058 0.000 0.962 2249 G HN 1.419 nan 8.290 nan 0.000 0.541 2250 T N -2.982 111.600 114.554 0.046 0.000 2.865 2250 T HA 0.751 5.097 4.350 -0.008 0.000 0.294 2250 T C -0.452 174.286 174.700 0.063 0.000 1.119 2250 T CA -0.286 61.839 62.100 0.043 0.000 1.007 2250 T CB 1.296 70.178 68.868 0.023 0.000 1.225 2250 T HN 1.639 nan 8.240 nan 0.000 0.515 2251 V N -1.723 118.234 119.914 0.071 0.000 3.074 2251 V HA 0.876 4.991 4.120 -0.008 0.000 0.314 2251 V C -1.599 174.560 176.094 0.107 0.000 1.117 2251 V CA -0.864 61.500 62.300 0.107 0.000 1.014 2251 V CB 1.998 33.905 31.823 0.140 0.000 1.057 2251 V HN 1.031 nan 8.190 nan 0.000 0.438 2252 D N 1.698 122.173 120.400 0.126 0.000 2.440 2252 D HA 0.380 5.016 4.640 -0.008 0.000 0.252 2252 D C -1.601 174.722 176.300 0.039 0.000 1.180 2252 D CA -0.209 53.843 54.000 0.086 0.000 0.894 2252 D CB 1.253 42.145 40.800 0.154 0.000 1.111 2252 D HN 0.596 nan 8.370 nan 0.000 0.544 2253 F N 4.043 123.941 119.950 -0.087 0.000 2.411 2253 F HA 0.541 5.064 4.527 -0.007 0.000 0.352 2253 F C -0.186 175.531 175.800 -0.138 0.000 1.123 2253 F CA -0.438 57.509 58.000 -0.088 0.000 1.044 2253 F CB 0.675 39.636 39.000 -0.065 0.000 1.135 2253 F HN 0.146 nan 8.300 nan 0.000 0.461 2254 R N 4.311 124.547 120.500 -0.441 0.000 2.740 2254 R HA 0.413 4.748 4.340 -0.008 0.000 0.273 2254 R C -1.572 174.619 176.300 -0.182 0.000 0.998 2254 R CA -1.172 54.722 56.100 -0.344 0.000 0.900 2254 R CB 2.468 32.323 30.300 -0.742 0.000 1.223 2254 R HN 0.531 nan 8.270 nan 0.000 0.466 2255 Q N 1.328 121.188 119.800 0.101 0.000 2.359 2255 Q HA 0.496 4.831 4.340 -0.008 0.000 0.274 2255 Q C -1.750 174.468 176.000 0.362 0.000 1.074 2255 Q CA -0.284 55.631 55.803 0.188 0.000 0.810 2255 Q CB 2.784 31.591 28.738 0.116 0.000 1.342 2255 Q HN 0.631 nan 8.270 nan 0.000 0.427 2256 S N 2.278 118.139 115.700 0.269 0.000 2.537 2256 S HA 0.447 4.912 4.470 -0.008 0.000 0.270 2256 S C -0.523 174.147 174.600 0.116 0.000 1.142 2256 S CA -0.495 57.810 58.200 0.175 0.000 0.870 2256 S CB 0.987 64.157 63.200 -0.050 0.000 1.112 2256 S HN 0.686 nan 8.310 nan 0.000 0.466 2257 N N 1.724 120.475 118.700 0.085 0.000 2.336 2257 N HA 0.096 4.831 4.740 -0.008 0.000 0.189 2257 N C -0.537 174.933 175.510 -0.067 0.000 1.113 2257 N CA 0.369 53.393 53.050 -0.043 0.000 0.858 2257 N CB -0.026 38.366 38.487 -0.158 0.000 0.970 2257 N HN 0.594 nan 8.380 nan 0.000 0.471 2258 H N 0.490 119.591 119.070 0.052 0.000 2.504 2258 H HA 0.098 4.650 4.556 -0.007 0.000 0.322 2258 H C 0.831 176.074 175.328 -0.143 0.000 1.055 2258 H CA -0.207 55.823 56.048 -0.030 0.000 1.231 2258 H CB 2.181 31.860 29.762 -0.138 0.000 1.417 2258 H HN 0.201 nan 8.280 nan 0.000 0.472 2259 E N 3.204 123.272 120.200 -0.221 0.000 2.077 2259 E HA -0.130 4.215 4.350 -0.008 0.000 0.193 2259 E C 1.992 178.388 176.600 -0.340 0.000 0.989 2259 E CA 1.215 57.267 56.400 -0.581 0.000 0.800 2259 E CB -0.089 29.106 29.700 -0.842 0.000 0.746 2259 E HN 0.894 nan 8.360 nan 0.000 0.452 2260 G N 0.497 109.150 108.800 -0.244 0.000 2.422 2260 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.218 2260 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.218 2260 G C 1.404 176.118 174.900 -0.310 0.000 1.140 2260 G CA 0.755 45.713 45.100 -0.237 0.000 0.775 2260 G HN 0.362 nan 8.290 nan 0.000 0.545 2261 E N -0.074 119.906 120.200 -0.367 0.000 2.077 2261 E HA -0.056 4.289 4.350 -0.008 0.000 0.193 2261 E C 2.491 178.609 176.600 -0.804 0.000 0.989 2261 E CA 0.510 56.506 56.400 -0.673 0.000 0.800 2261 E CB -0.168 29.043 29.700 -0.816 0.000 0.746 2261 E HN 0.451 nan 8.360 nan 0.000 0.452 2262 L N 0.064 120.991 121.223 -0.493 0.000 2.012 2262 L HA -0.216 4.120 4.340 -0.008 0.000 0.210 2262 L C 2.507 179.253 176.870 -0.208 0.000 1.073 2262 L CA 0.880 55.573 54.840 -0.246 0.000 0.748 2262 L CB -0.526 41.474 42.059 -0.098 0.000 0.891 2262 L HN 0.103 nan 8.230 nan 0.000 0.431 2263 V N -0.022 119.721 119.914 -0.284 0.000 2.252 2263 V HA -0.349 3.767 4.120 -0.008 0.000 0.249 2263 V C 2.195 177.976 176.094 -0.522 0.000 1.056 2263 V CA 2.157 64.235 62.300 -0.369 0.000 1.022 2263 V CB -0.625 30.993 31.823 -0.342 0.000 0.641 2263 V HN 0.466 nan 8.190 nan 0.000 0.445 2264 D N -1.162 118.997 120.400 -0.401 0.000 2.123 2264 D HA -0.193 4.442 4.640 -0.008 0.000 0.196 2264 D C 1.925 178.221 176.300 -0.005 0.000 0.992 2264 D CA 1.281 55.132 54.000 -0.248 0.000 0.833 2264 D CB -0.285 40.401 40.800 -0.191 0.000 0.954 2264 D HN 0.549 nan 8.370 nan 0.000 0.455 2265 W N 0.922 122.134 121.300 -0.146 0.000 2.436 2265 W HA 0.115 4.771 4.660 -0.008 0.000 0.284 2265 W C 2.309 178.756 176.519 -0.120 0.000 1.225 2265 W CA -0.192 57.086 57.345 -0.111 0.000 1.271 2265 W CB -0.922 28.472 29.460 -0.110 0.000 1.114 2265 W HN 0.021 nan 8.180 nan 0.000 0.559 2266 I N -0.890 119.725 120.570 0.075 0.000 2.252 2266 I HA -0.308 3.858 4.170 -0.008 0.000 0.245 2266 I C 2.247 178.439 176.117 0.125 0.000 1.102 2266 I CA 1.428 62.751 61.300 0.039 0.000 1.385 2266 I CB -0.660 37.336 38.000 -0.006 0.000 1.064 2266 I HN 0.023 nan 8.210 nan 0.000 0.414 2267 H N -0.171 118.928 119.070 0.049 0.000 2.387 2267 H HA -0.217 4.334 4.556 -0.008 0.000 0.299 2267 H C 2.173 177.538 175.328 0.061 0.000 1.099 2267 H CA 1.269 57.343 56.048 0.044 0.000 1.315 2267 H CB 0.084 29.867 29.762 0.035 0.000 1.380 2267 H HN 0.407 nan 8.280 nan 0.000 0.513 2268 E N 0.958 121.280 120.200 0.203 0.000 2.072 2268 E HA -0.146 4.199 4.350 -0.008 0.000 0.191 2268 E C 2.448 179.140 176.600 0.155 0.000 0.985 2268 E CA 0.713 57.210 56.400 0.161 0.000 0.801 2268 E CB -0.017 29.772 29.700 0.149 0.000 0.750 2268 E HN 0.446 nan 8.360 nan 0.000 0.452 2269 A N 1.673 124.518 122.820 0.041 0.000 1.933 2269 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 2269 A C 2.190 179.857 177.584 0.138 0.000 1.175 2269 A CA 1.607 53.649 52.037 0.007 0.000 0.628 2269 A CB -0.635 18.287 19.000 -0.129 0.000 0.814 2269 A HN 0.260 nan 8.150 nan 0.000 0.444 2270 R N -0.427 120.141 120.500 0.113 0.000 2.117 2270 R HA -0.117 4.219 4.340 -0.008 0.000 0.243 2270 R C 1.560 177.915 176.300 0.091 0.000 1.143 2270 R CA 1.871 58.030 56.100 0.097 0.000 0.968 2270 R CB -0.297 30.059 30.300 0.094 0.000 0.863 2270 R HN 0.544 nan 8.270 nan 0.000 0.444 2271 L N -0.607 120.681 121.223 0.108 0.000 2.463 2271 L HA 0.114 4.449 4.340 -0.008 0.000 0.219 2271 L C 1.185 178.105 176.870 0.083 0.000 1.088 2271 L CA 0.329 55.217 54.840 0.081 0.000 0.849 2271 L CB 0.085 42.185 42.059 0.069 0.000 1.012 2271 L HN 0.177 nan 8.230 nan 0.000 0.468 2272 N N -2.027 116.763 118.700 0.150 0.000 2.166 2272 N HA 0.120 4.855 4.740 -0.008 0.000 0.213 2272 N C -0.262 175.189 175.510 -0.098 0.000 1.222 2272 N CA 0.067 53.152 53.050 0.058 0.000 0.900 2272 N CB 0.990 39.511 38.487 0.057 0.000 1.055 2272 N HN 0.281 nan 8.380 nan 0.000 0.515 2273 H N -0.757 118.322 119.070 0.013 0.000 2.834 2273 H HA 0.256 4.808 4.556 -0.007 0.000 0.369 2273 H C 0.977 176.313 175.328 0.014 0.000 1.174 2273 H CA -0.980 55.074 56.048 0.010 0.000 1.165 2273 H CB 1.338 31.104 29.762 0.006 0.000 1.820 2273 H HN 0.059 nan 8.280 nan 0.000 0.558 2274 C N -0.640 118.731 119.300 0.119 0.000 2.697 2274 C HA 0.720 5.176 4.460 -0.008 0.000 0.267 2274 C C 0.948 175.981 174.990 0.071 0.000 1.278 2274 C CA 0.371 59.432 59.018 0.072 0.000 1.708 2274 C CB -1.221 26.546 27.740 0.045 0.000 1.860 2274 C HN 0.920 nan 8.230 nan 0.000 0.589 2275 G N -0.169 108.685 108.800 0.090 0.000 2.338 2275 G HA2 0.499 4.455 3.960 -0.008 0.000 0.295 2275 G HA3 0.499 4.455 3.960 -0.008 0.000 0.295 2275 G C -1.878 173.051 174.900 0.049 0.000 1.461 2275 G CA -0.700 44.435 45.100 0.058 0.000 0.817 2275 G HN 0.244 nan 8.290 nan 0.000 0.556 2276 I N 0.427 121.010 120.570 0.022 0.000 2.466 2276 I HA 0.466 4.632 4.170 -0.008 0.000 0.289 2276 I C -0.437 175.677 176.117 -0.006 0.000 1.026 2276 I CA -1.132 60.166 61.300 -0.002 0.000 1.078 2276 I CB 2.287 40.280 38.000 -0.011 0.000 1.249 2276 I HN 0.242 nan 8.210 nan 0.000 0.429 2277 V N 7.305 127.214 119.914 -0.007 0.000 2.370 2277 V HA 0.483 4.598 4.120 -0.008 0.000 0.283 2277 V C -0.266 175.798 176.094 -0.051 0.000 1.023 2277 V CA -0.547 61.740 62.300 -0.021 0.000 0.857 2277 V CB 2.009 33.847 31.823 0.025 0.000 0.985 2277 V HN 0.531 nan 8.190 nan 0.000 0.443 2278 I N 4.517 125.030 120.570 -0.095 0.000 2.499 2278 I HA 0.518 4.684 4.170 -0.008 0.000 0.288 2278 I C -0.804 175.197 176.117 -0.192 0.000 1.048 2278 I CA -0.464 60.775 61.300 -0.102 0.000 1.062 2278 I CB 1.816 39.779 38.000 -0.060 0.000 1.238 2278 I HN 0.612 nan 8.210 nan 0.000 0.426 2279 N N 9.236 127.833 118.700 -0.171 0.000 2.609 2279 N HA 0.432 5.168 4.740 -0.008 0.000 0.234 2279 N C -2.290 173.159 175.510 -0.102 0.000 1.001 2279 N CA -2.433 50.479 53.050 -0.230 0.000 0.926 2279 N CB 1.471 39.870 38.487 -0.147 0.000 1.130 2279 N HN 0.316 nan 8.380 nan 0.000 0.510 2280 P HA 0.125 nan 4.420 nan 0.000 0.241 2280 P C 0.470 177.780 177.300 0.015 0.000 1.191 2280 P CA 0.467 63.574 63.100 0.011 0.000 0.771 2280 P CB 0.184 31.904 31.700 0.032 0.000 0.929 2281 A N 0.797 123.620 122.820 0.004 0.000 5.584 2281 A HA -0.302 4.013 4.320 -0.008 0.000 0.303 2281 A C 2.014 179.556 177.584 -0.070 0.000 1.923 2281 A CA 1.717 53.757 52.037 0.006 0.000 0.717 2281 A CB -2.107 16.864 19.000 -0.048 0.000 1.281 2281 A HN 0.278 nan 8.150 nan 0.000 0.379 2282 A N -2.486 120.262 122.820 -0.121 0.000 2.024 2282 A HA 0.010 4.326 4.320 -0.008 0.000 0.220 2282 A C 1.808 179.358 177.584 -0.056 0.000 1.164 2282 A CA 2.330 54.337 52.037 -0.051 0.000 0.643 2282 A CB -0.784 18.155 19.000 -0.102 0.000 0.806 2282 A HN 0.980 nan 8.150 nan 0.000 0.451 2283 Y N 0.155 120.453 120.300 -0.003 0.000 2.571 2283 Y HA -0.125 4.420 4.550 -0.009 0.000 0.294 2283 Y C 2.752 178.643 175.900 -0.014 0.000 1.141 2283 Y CA 0.338 58.441 58.100 0.005 0.000 1.308 2283 Y CB -0.061 38.393 38.460 -0.011 0.000 1.002 2283 Y HN 0.312 nan 8.280 nan 0.000 0.551 2284 S N -0.566 115.119 115.700 -0.024 0.000 2.374 2284 S HA -0.226 4.239 4.470 -0.008 0.000 0.227 2284 S C 1.394 175.956 174.600 -0.065 0.000 1.037 2284 S CA 1.569 59.693 58.200 -0.128 0.000 1.024 2284 S CB -0.356 62.654 63.200 -0.318 0.000 0.861 2284 S HN 0.589 nan 8.310 nan 0.000 0.456 2285 H N 0.285 119.492 119.070 0.229 0.000 2.525 2285 H HA 0.139 4.691 4.556 -0.007 0.000 0.275 2285 H C 2.313 177.883 175.328 0.403 0.000 0.984 2285 H CA 1.640 57.839 56.048 0.253 0.000 1.264 2285 H CB -0.367 29.542 29.762 0.246 0.000 1.432 2285 H HN 0.628 nan 8.280 nan 0.000 0.549 2286 T N -3.277 111.559 114.554 0.471 0.000 2.955 2286 T HA 0.119 4.465 4.350 -0.008 0.000 0.251 2286 T C 1.037 175.870 174.700 0.223 0.000 1.002 2286 T CA -0.185 62.157 62.100 0.402 0.000 0.970 2286 T CB 0.065 69.113 68.868 0.300 0.000 1.091 2286 T HN 0.013 nan 8.240 nan 0.000 0.495 2287 S N 1.424 117.230 115.700 0.175 0.000 2.415 2287 S HA 0.433 4.898 4.470 -0.008 0.000 0.313 2287 S C 1.126 175.594 174.600 -0.221 0.000 1.067 2287 S CA -0.619 57.545 58.200 -0.060 0.000 1.099 2287 S CB 0.464 63.628 63.200 -0.059 0.000 0.991 2287 S HN 0.254 nan 8.310 nan 0.000 0.491 2288 V N 5.364 125.021 119.914 -0.429 0.000 2.626 2288 V HA -0.109 4.006 4.120 -0.008 0.000 0.252 2288 V C 2.559 178.537 176.094 -0.193 0.000 1.067 2288 V CA 1.965 64.017 62.300 -0.413 0.000 1.081 2288 V CB -1.051 30.516 31.823 -0.427 0.000 0.686 2288 V HN 0.891 nan 8.190 nan 0.000 0.468 2289 A N 0.204 122.923 122.820 -0.168 0.000 1.902 2289 A HA -0.152 4.164 4.320 -0.008 0.000 0.217 2289 A C 2.174 179.695 177.584 -0.105 0.000 1.181 2289 A CA 1.759 53.720 52.037 -0.127 0.000 0.623 2289 A CB -0.445 18.463 19.000 -0.153 0.000 0.818 2289 A HN 0.493 nan 8.150 nan 0.000 0.443 2290 I N -0.785 119.716 120.570 -0.115 0.000 2.252 2290 I HA -0.196 3.970 4.170 -0.008 0.000 0.245 2290 I C 2.417 178.518 176.117 -0.025 0.000 1.102 2290 I CA 0.988 62.243 61.300 -0.075 0.000 1.385 2290 I CB -0.269 37.692 38.000 -0.064 0.000 1.064 2290 I HN 0.403 nan 8.210 nan 0.000 0.414 2291 L N 1.074 122.288 121.223 -0.015 0.000 2.013 2291 L HA -0.273 4.062 4.340 -0.008 0.000 0.212 2291 L C 1.939 178.817 176.870 0.014 0.000 1.073 2291 L CA 2.104 56.956 54.840 0.019 0.000 0.753 2291 L CB -0.876 41.205 42.059 0.037 0.000 0.890 2291 L HN 0.179 nan 8.230 nan 0.000 0.432 2292 D N -0.199 120.197 120.400 -0.007 0.000 2.144 2292 D HA -0.127 4.508 4.640 -0.008 0.000 0.199 2292 D C 2.210 178.535 176.300 0.042 0.000 0.984 2292 D CA 1.442 55.449 54.000 0.011 0.000 0.834 2292 D CB -0.207 40.592 40.800 -0.001 0.000 0.955 2292 D HN 0.528 nan 8.370 nan 0.000 0.465 2293 A N 0.752 123.600 122.820 0.046 0.000 1.883 2293 A HA -0.149 4.166 4.320 -0.008 0.000 0.217 2293 A C 2.383 180.021 177.584 0.089 0.000 1.186 2293 A CA 1.021 53.119 52.037 0.102 0.000 0.624 2293 A CB -0.834 18.168 19.000 0.003 0.000 0.822 2293 A HN 0.226 nan 8.150 nan 0.000 0.444 2294 L N -0.381 120.871 121.223 0.048 0.000 2.083 2294 L HA -0.187 4.148 4.340 -0.008 0.000 0.209 2294 L C 2.181 179.077 176.870 0.044 0.000 1.083 2294 L CA 1.068 55.934 54.840 0.044 0.000 0.752 2294 L CB -0.650 41.427 42.059 0.030 0.000 0.899 2294 L HN 0.344 nan 8.230 nan 0.000 0.433 2295 N N -0.263 118.461 118.700 0.041 0.000 2.289 2295 N HA -0.153 4.582 4.740 -0.008 0.000 0.184 2295 N C 1.909 177.438 175.510 0.032 0.000 1.016 2295 N CA 1.842 54.913 53.050 0.035 0.000 0.872 2295 N CB -0.360 38.146 38.487 0.032 0.000 0.973 2295 N HN 0.448 nan 8.380 nan 0.000 0.433 2296 T N -2.996 111.582 114.554 0.040 0.000 3.072 2296 T HA -0.005 4.341 4.350 -0.008 0.000 0.266 2296 T C 1.278 175.994 174.700 0.027 0.000 1.127 2296 T CA 0.251 62.366 62.100 0.025 0.000 1.107 2296 T CB -0.697 68.177 68.868 0.010 0.000 0.910 2296 T HN 0.086 nan 8.240 nan 0.000 0.513 2297 C N 3.682 123.006 119.300 0.041 0.000 3.089 2297 C HA 0.252 4.708 4.460 -0.008 0.000 0.548 2297 C C 0.429 175.437 174.990 0.030 0.000 1.205 2297 C CA -1.627 57.416 59.018 0.041 0.000 1.398 2297 C CB -2.214 25.555 27.740 0.048 0.000 1.764 2297 C HN 0.509 nan 8.230 nan 0.000 0.638 2298 D N 1.027 121.441 120.400 0.023 0.000 2.493 2298 D HA 0.219 4.854 4.640 -0.008 0.000 0.240 2298 D C 1.300 177.612 176.300 0.020 0.000 1.142 2298 D CA 1.659 55.670 54.000 0.019 0.000 0.872 2298 D CB 0.729 41.537 40.800 0.013 0.000 1.173 2298 D HN 0.724 nan 8.370 nan 0.000 0.467 2299 G N 1.743 110.555 108.800 0.019 0.000 2.212 2299 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.266 2299 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.266 2299 G C 0.203 175.116 174.900 0.022 0.000 0.978 2299 G CA 0.185 45.296 45.100 0.019 0.000 0.632 2299 G HN 0.477 nan 8.290 nan 0.000 0.537 2300 L N 2.732 123.970 121.223 0.026 0.000 2.292 2300 L HA 0.680 5.016 4.340 -0.008 0.000 0.284 2300 L C -1.798 175.087 176.870 0.026 0.000 1.065 2300 L CA -2.338 52.520 54.840 0.030 0.000 0.806 2300 L CB 0.745 42.827 42.059 0.039 0.000 1.175 2300 L HN -0.049 nan 8.230 nan 0.000 0.431 2301 P HA 0.155 nan 4.420 nan 0.000 0.271 2301 P C -1.294 176.017 177.300 0.017 0.000 1.220 2301 P CA -0.048 63.063 63.100 0.019 0.000 0.768 2301 P CB 1.052 32.762 31.700 0.017 0.000 0.848 2302 V N 4.522 124.444 119.914 0.012 0.000 2.577 2302 V HA 0.327 4.442 4.120 -0.008 0.000 0.303 2302 V C -0.065 176.027 176.094 -0.002 0.000 1.042 2302 V CA -0.681 61.623 62.300 0.005 0.000 0.872 2302 V CB 2.460 34.288 31.823 0.008 0.000 0.998 2302 V HN 0.242 nan 8.190 nan 0.000 0.423 2303 V N 3.954 123.859 119.914 -0.014 0.000 2.487 2303 V HA 0.440 4.556 4.120 -0.008 0.000 0.298 2303 V C -0.057 175.999 176.094 -0.063 0.000 1.028 2303 V CA -0.653 61.632 62.300 -0.025 0.000 0.860 2303 V CB 1.841 33.655 31.823 -0.015 0.000 0.991 2303 V HN 0.970 nan 8.190 nan 0.000 0.427 2304 E N 3.860 124.017 120.200 -0.071 0.000 2.283 2304 E HA 0.596 4.942 4.350 -0.008 0.000 0.278 2304 E C -1.512 174.957 176.600 -0.217 0.000 1.027 2304 E CA -0.375 55.938 56.400 -0.145 0.000 0.843 2304 E CB 1.748 31.398 29.700 -0.084 0.000 1.062 2304 E HN 0.471 nan 8.360 nan 0.000 0.401 2305 V N 5.041 124.713 119.914 -0.403 0.000 2.588 2305 V HA 0.305 4.420 4.120 -0.008 0.000 0.304 2305 V C -0.777 174.933 176.094 -0.640 0.000 1.042 2305 V CA -0.836 61.195 62.300 -0.448 0.000 0.877 2305 V CB 1.751 33.188 31.823 -0.642 0.000 0.996 2305 V HN 0.704 nan 8.190 nan 0.000 0.425 2306 H N 4.442 123.452 119.070 -0.099 0.000 2.529 2306 H HA 0.496 5.048 4.556 -0.006 0.000 0.348 2306 H C 0.729 176.063 175.328 0.011 0.000 1.079 2306 H CA -0.511 55.518 56.048 -0.031 0.000 1.198 2306 H CB 2.615 32.370 29.762 -0.011 0.000 1.521 2306 H HN 0.502 nan 8.280 nan 0.000 0.514 2307 I N 1.334 122.021 120.570 0.194 0.000 2.179 2307 I HA -0.200 3.965 4.170 -0.008 0.000 0.242 2307 I C 1.332 177.530 176.117 0.134 0.000 1.088 2307 I CA 1.036 62.462 61.300 0.209 0.000 1.357 2307 I CB 0.044 38.261 38.000 0.361 0.000 1.051 2307 I HN 0.426 nan 8.210 nan 0.000 0.409 2308 S N 1.062 116.830 115.700 0.113 0.000 2.617 2308 S HA 0.116 4.581 4.470 -0.008 0.000 0.269 2308 S C 0.157 174.748 174.600 -0.014 0.000 1.292 2308 S CA -0.732 57.433 58.200 -0.057 0.000 1.010 2308 S CB 1.042 64.115 63.200 -0.212 0.000 0.944 2308 S HN 0.243 nan 8.310 nan 0.000 0.536 2309 N N 1.678 120.347 118.700 -0.052 0.000 2.508 2309 N HA 0.088 4.823 4.740 -0.008 0.000 0.253 2309 N C 1.153 176.576 175.510 -0.144 0.000 1.145 2309 N CA -0.782 52.244 53.050 -0.040 0.000 0.973 2309 N CB -0.539 37.949 38.487 0.002 0.000 1.305 2309 N HN 0.777 nan 8.380 nan 0.000 0.506 2310 I N 0.206 120.613 120.570 -0.271 0.000 2.502 2310 I HA -0.232 3.934 4.170 -0.008 0.000 0.258 2310 I C 0.989 176.808 176.117 -0.496 0.000 1.172 2310 I CA 1.198 62.265 61.300 -0.390 0.000 1.430 2310 I CB -0.352 37.351 38.000 -0.495 0.000 1.086 2310 I HN 0.371 nan 8.210 nan 0.000 0.440 2311 H N 1.403 120.292 119.070 -0.302 0.000 2.524 2311 H HA 0.008 4.558 4.556 -0.010 0.000 0.282 2311 H C 1.354 176.389 175.328 -0.489 0.000 1.016 2311 H CA 1.063 56.781 56.048 -0.550 0.000 1.270 2311 H CB -0.103 29.453 29.762 -0.343 0.000 1.394 2311 H HN 0.661 nan 8.280 nan 0.000 0.568 2312 Q N 0.365 120.062 119.800 -0.170 0.000 2.319 2312 Q HA 0.142 4.477 4.340 -0.008 0.000 0.202 2312 Q C 0.607 176.577 176.000 -0.050 0.000 0.896 2312 Q CA -0.076 55.675 55.803 -0.087 0.000 0.942 2312 Q CB 0.906 29.606 28.738 -0.063 0.000 1.083 2312 Q HN 0.363 nan 8.270 nan 0.000 0.510 2313 R N 0.179 120.649 120.500 -0.051 0.000 2.936 2313 R HA 0.313 4.648 4.340 -0.008 0.000 0.218 2313 R C -0.346 175.931 176.300 -0.039 0.000 1.528 2313 R CA -0.927 55.134 56.100 -0.065 0.000 1.005 2313 R CB 0.380 30.598 30.300 -0.136 0.000 2.099 2313 R HN -0.047 nan 8.270 nan 0.000 0.527 2314 E N 1.677 121.726 120.200 -0.251 0.000 2.415 2314 E HA -0.005 4.340 4.350 -0.008 0.000 0.262 2314 E C -1.848 174.403 176.600 -0.582 0.000 1.038 2314 E CA -0.967 55.195 56.400 -0.397 0.000 0.921 2314 E CB 0.150 29.484 29.700 -0.611 0.000 0.950 2314 E HN 0.244 nan 8.360 nan 0.000 0.438 2315 P HA -0.212 nan 4.420 nan 0.000 0.217 2315 P C 0.876 177.829 177.300 -0.578 0.000 1.151 2315 P CA 1.256 63.847 63.100 -0.848 0.000 0.849 2315 P CB -0.069 31.394 31.700 -0.394 0.000 0.787 2316 F N -0.748 119.032 119.950 -0.284 0.000 2.333 2316 F HA -0.018 4.501 4.527 -0.014 0.000 0.300 2316 F C 1.839 177.444 175.800 -0.326 0.000 1.083 2316 F CA 0.799 58.666 58.000 -0.222 0.000 1.395 2316 F CB -1.333 37.576 39.000 -0.153 0.000 1.056 2316 F HN -0.242 nan 8.300 nan 0.000 0.529 2317 R N -0.145 119.861 120.500 -0.824 0.000 2.276 2317 R HA -0.007 4.329 4.340 -0.008 0.000 0.203 2317 R C 1.682 177.801 176.300 -0.301 0.000 1.017 2317 R CA 0.866 56.455 56.100 -0.852 0.000 1.010 2317 R CB -0.697 29.210 30.300 -0.655 0.000 0.900 2317 R HN 0.575 nan 8.270 nan 0.000 0.469 2318 H N -1.621 117.279 119.070 -0.284 0.000 2.495 2318 H HA -0.069 4.485 4.556 -0.004 0.000 0.287 2318 H C 0.333 175.649 175.328 -0.021 0.000 1.033 2318 H CA 0.321 56.276 56.048 -0.154 0.000 1.307 2318 H CB 0.129 29.873 29.762 -0.030 0.000 1.401 2318 H HN 0.183 nan 8.280 nan 0.000 0.555 2319 H N 0.123 119.236 119.070 0.072 0.000 2.472 2319 H HA 0.332 4.890 4.556 0.003 0.000 0.338 2319 H C -0.882 174.515 175.328 0.115 0.000 1.133 2319 H CA -0.653 55.426 56.048 0.051 0.000 1.216 2319 H CB 1.615 31.357 29.762 -0.034 0.000 1.497 2319 H HN -0.041 nan 8.280 nan 0.000 0.500 2320 S N 4.160 119.443 115.700 -0.694 0.000 2.647 2320 S HA 0.171 4.636 4.470 -0.008 0.000 0.300 2320 S C 0.009 174.207 174.600 -0.669 0.000 1.129 2320 S CA -0.647 57.260 58.200 -0.487 0.000 1.029 2320 S CB 0.343 63.460 63.200 -0.138 0.000 1.007 2320 S HN 0.745 nan 8.310 nan 0.000 0.484 2321 Y N 3.119 123.232 120.300 -0.311 0.000 2.333 2321 Y HA -0.086 4.459 4.550 -0.007 0.000 0.290 2321 Y C 2.284 178.160 175.900 -0.041 0.000 1.144 2321 Y CA 1.179 59.232 58.100 -0.077 0.000 1.228 2321 Y CB 0.068 38.561 38.460 0.055 0.000 0.985 2321 Y HN 0.593 nan 8.280 nan 0.000 0.542 2322 V N -1.370 118.606 119.914 0.103 0.000 2.548 2322 V HA -0.239 3.876 4.120 -0.008 0.000 0.249 2322 V C 2.044 178.165 176.094 0.046 0.000 1.055 2322 V CA 1.884 64.226 62.300 0.071 0.000 1.065 2322 V CB -0.509 31.343 31.823 0.049 0.000 0.681 2322 V HN 0.312 nan 8.190 nan 0.000 0.462 2323 S N -0.343 115.370 115.700 0.022 0.000 2.469 2323 S HA -0.228 4.238 4.470 -0.008 0.000 0.238 2323 S C 1.849 176.471 174.600 0.035 0.000 0.998 2323 S CA 1.078 59.293 58.200 0.025 0.000 0.957 2323 S CB -0.267 62.940 63.200 0.013 0.000 0.764 2323 S HN 0.694 nan 8.310 nan 0.000 0.514 2324 Q N 0.015 119.846 119.800 0.051 0.000 2.369 2324 Q HA 0.018 4.354 4.340 -0.008 0.000 0.206 2324 Q C 2.173 178.208 176.000 0.059 0.000 0.963 2324 Q CA 0.810 56.654 55.803 0.070 0.000 0.894 2324 Q CB 0.027 28.833 28.738 0.113 0.000 0.965 2324 Q HN 0.247 nan 8.270 nan 0.000 0.475 2325 R N 0.466 120.998 120.500 0.052 0.000 2.276 2325 R HA 0.237 4.573 4.340 -0.008 0.000 0.195 2325 R C -0.077 176.242 176.300 0.031 0.000 0.908 2325 R CA 0.633 56.758 56.100 0.041 0.000 1.083 2325 R CB -0.053 30.272 30.300 0.042 0.000 1.182 2325 R HN 0.047 nan 8.270 nan 0.000 0.608 2326 A N 1.650 124.486 122.820 0.027 0.000 2.540 2326 A HA 0.038 4.353 4.320 -0.008 0.000 0.239 2326 A C 0.235 177.829 177.584 0.017 0.000 1.061 2326 A CA 0.372 52.419 52.037 0.017 0.000 0.758 2326 A CB 0.070 19.076 19.000 0.010 0.000 0.991 2326 A HN 0.485 nan 8.150 nan 0.000 0.502 2327 D N 1.950 122.358 120.400 0.013 0.000 2.097 2327 D HA -0.018 4.618 4.640 -0.008 0.000 0.197 2327 D C 1.063 177.369 176.300 0.010 0.000 0.984 2327 D CA 2.029 56.036 54.000 0.012 0.000 0.826 2327 D CB 0.040 40.846 40.800 0.010 0.000 0.973 2327 D HN 0.685 nan 8.370 nan 0.000 0.460 2328 G N -0.468 108.337 108.800 0.008 0.000 2.519 2328 G HA2 0.520 4.475 3.960 -0.008 0.000 0.307 2328 G HA3 0.520 4.475 3.960 -0.008 0.000 0.307 2328 G C -1.257 173.651 174.900 0.013 0.000 1.266 2328 G CA -0.359 44.747 45.100 0.009 0.000 0.970 2328 G HN -0.026 nan 8.290 nan 0.000 0.481 2329 V N 0.689 120.619 119.914 0.026 0.000 2.623 2329 V HA 0.521 4.636 4.120 -0.008 0.000 0.304 2329 V C -0.591 175.541 176.094 0.063 0.000 1.054 2329 V CA -0.697 61.630 62.300 0.046 0.000 0.882 2329 V CB 1.722 33.591 31.823 0.076 0.000 1.002 2329 V HN 0.586 nan 8.190 nan 0.000 0.424 2330 V N 3.694 123.645 119.914 0.062 0.000 2.444 2330 V HA 0.895 5.011 4.120 -0.008 0.000 0.294 2330 V C 0.133 176.295 176.094 0.114 0.000 1.022 2330 V CA -0.331 62.025 62.300 0.092 0.000 0.850 2330 V CB 1.696 33.582 31.823 0.104 0.000 0.992 2330 V HN 1.042 nan 8.190 nan 0.000 0.426 2331 A N 3.197 126.105 122.820 0.147 0.000 2.374 2331 A HA 0.786 5.102 4.320 -0.008 0.000 0.305 2331 A C 0.735 178.394 177.584 0.124 0.000 1.053 2331 A CA 0.014 52.148 52.037 0.163 0.000 0.726 2331 A CB 1.538 20.644 19.000 0.177 0.000 1.229 2331 A HN 2.023 nan 8.150 nan 0.000 0.431 2332 G N 0.080 108.940 108.800 0.100 0.000 2.136 2332 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.242 2332 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.242 2332 G C 0.612 175.560 174.900 0.080 0.000 0.989 2332 G CA 0.396 45.536 45.100 0.067 0.000 0.682 2332 G HN 1.216 nan 8.290 nan 0.000 0.522 2333 C N 1.237 120.601 119.300 0.107 0.000 2.614 2333 C HA 0.610 5.066 4.460 -0.008 0.000 0.299 2333 C C 2.012 177.037 174.990 0.059 0.000 1.293 2333 C CA 0.381 59.475 59.018 0.127 0.000 1.713 2333 C CB -1.466 26.427 27.740 0.254 0.000 1.890 2333 C HN 1.922 nan 8.230 nan 0.000 0.602 2334 G N 1.278 110.117 108.800 0.065 0.000 2.692 2334 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.248 2334 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.248 2334 G C 0.784 175.745 174.900 0.102 0.000 1.340 2334 G CA 0.394 45.540 45.100 0.076 0.000 0.896 2334 G HN 1.028 nan 8.290 nan 0.000 0.570 2335 V N -2.108 117.879 119.914 0.123 0.000 2.913 2335 V HA -0.056 4.059 4.120 -0.008 0.000 0.260 2335 V C 2.407 178.561 176.094 0.101 0.000 1.098 2335 V CA 2.904 65.321 62.300 0.195 0.000 1.121 2335 V CB -0.562 31.313 31.823 0.086 0.000 0.714 2335 V HN 0.858 nan 8.190 nan 0.000 0.487 2336 Q N 1.190 120.951 119.800 -0.066 0.000 2.297 2336 Q HA -0.089 4.246 4.340 -0.008 0.000 0.208 2336 Q C 2.132 177.783 176.000 -0.582 0.000 0.981 2336 Q CA 1.605 57.217 55.803 -0.319 0.000 0.876 2336 Q CB -0.547 27.954 28.738 -0.394 0.000 0.921 2336 Q HN 0.757 nan 8.270 nan 0.000 0.446 2337 G N -0.478 108.152 108.800 -0.284 0.000 2.432 2337 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.219 2337 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.219 2337 G C 0.757 175.576 174.900 -0.134 0.000 1.135 2337 G CA 0.678 45.652 45.100 -0.209 0.000 0.767 2337 G HN 0.415 nan 8.290 nan 0.000 0.550 2338 Y N 0.356 120.595 120.300 -0.101 0.000 2.224 2338 Y HA -0.087 4.459 4.550 -0.007 0.000 0.289 2338 Y C 2.978 178.855 175.900 -0.038 0.000 1.146 2338 Y CA 0.827 58.909 58.100 -0.029 0.000 1.182 2338 Y CB -0.280 38.190 38.460 0.018 0.000 0.983 2338 Y HN 0.063 nan 8.280 nan 0.000 0.524 2339 V N -0.476 119.458 119.914 0.034 0.000 2.343 2339 V HA -0.307 3.809 4.120 -0.008 0.000 0.247 2339 V C 2.023 178.174 176.094 0.094 0.000 1.051 2339 V CA 1.791 64.096 62.300 0.008 0.000 1.036 2339 V CB -0.825 30.939 31.823 -0.098 0.000 0.654 2339 V HN 0.399 nan 8.190 nan 0.000 0.451 2340 F N 0.855 120.836 119.950 0.053 0.000 2.134 2340 F HA -0.102 4.420 4.527 -0.008 0.000 0.299 2340 F C 2.529 178.325 175.800 -0.007 0.000 1.097 2340 F CA 0.853 58.862 58.000 0.014 0.000 1.264 2340 F CB -0.920 38.085 39.000 0.009 0.000 1.001 2340 F HN 0.289 nan 8.300 nan 0.000 0.479 2341 G N 0.451 109.343 108.800 0.154 0.000 2.476 2341 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.218 2341 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.218 2341 G C 1.678 176.613 174.900 0.058 0.000 1.164 2341 G CA 1.253 46.394 45.100 0.068 0.000 0.768 2341 G HN 0.223 nan 8.290 nan 0.000 0.560 2342 V N 0.719 120.677 119.914 0.074 0.000 2.343 2342 V HA -0.166 3.949 4.120 -0.008 0.000 0.247 2342 V C 2.682 178.751 176.094 -0.042 0.000 1.051 2342 V CA 2.233 64.558 62.300 0.041 0.000 1.036 2342 V CB -0.538 31.329 31.823 0.074 0.000 0.654 2342 V HN 0.481 nan 8.190 nan 0.000 0.451 2343 E N -0.189 119.984 120.200 -0.045 0.000 2.110 2343 E HA -0.273 4.072 4.350 -0.008 0.000 0.193 2343 E C 2.409 178.934 176.600 -0.124 0.000 0.988 2343 E CA 1.262 57.555 56.400 -0.179 0.000 0.804 2343 E CB -0.159 29.525 29.700 -0.026 0.000 0.745 2343 E HN 0.297 nan 8.360 nan 0.000 0.458 2344 R N 1.018 121.499 120.500 -0.031 0.000 2.075 2344 R HA -0.089 4.247 4.340 -0.008 0.000 0.232 2344 R C 2.061 178.345 176.300 -0.026 0.000 1.126 2344 R CA 1.055 57.141 56.100 -0.023 0.000 0.963 2344 R CB -0.372 29.929 30.300 0.003 0.000 0.858 2344 R HN 0.112 nan 8.270 nan 0.000 0.435 2345 I N 0.740 121.299 120.570 -0.018 0.000 2.226 2345 I HA -0.178 3.988 4.170 -0.008 0.000 0.245 2345 I C 2.210 178.315 176.117 -0.020 0.000 1.100 2345 I CA 1.607 62.903 61.300 -0.007 0.000 1.374 2345 I CB -1.593 36.414 38.000 0.012 0.000 1.057 2345 I HN 0.240 nan 8.210 nan 0.000 0.413 2346 A N 0.906 123.690 122.820 -0.061 0.000 1.940 2346 A HA -0.121 4.194 4.320 -0.008 0.000 0.219 2346 A C 2.552 180.115 177.584 -0.036 0.000 1.176 2346 A CA 2.046 54.046 52.037 -0.062 0.000 0.631 2346 A CB -0.681 18.201 19.000 -0.197 0.000 0.814 2346 A HN 0.435 nan 8.150 nan 0.000 0.446 2347 A N -0.633 122.156 122.820 -0.052 0.000 1.929 2347 A HA 0.115 4.431 4.320 -0.008 0.000 0.216 2347 A C 2.123 179.704 177.584 -0.005 0.000 1.176 2347 A CA 1.298 53.323 52.037 -0.021 0.000 0.628 2347 A CB -0.413 18.571 19.000 -0.027 0.000 0.816 2347 A HN 0.455 nan 8.150 nan 0.000 0.444 2348 L N -1.095 120.124 121.223 -0.006 0.000 2.162 2348 L HA 0.043 4.379 4.340 -0.008 0.000 0.205 2348 L C 2.090 178.965 176.870 0.009 0.000 1.086 2348 L CA 0.729 55.571 54.840 0.003 0.000 0.778 2348 L CB -0.223 41.838 42.059 0.004 0.000 0.928 2348 L HN 0.351 nan 8.230 nan 0.000 0.446 2349 A N 0.408 123.234 122.820 0.011 0.000 3.019 2349 A HA 0.525 4.841 4.320 -0.008 0.000 0.262 2349 A C 0.574 178.170 177.584 0.019 0.000 1.509 2349 A CA 0.268 52.316 52.037 0.017 0.000 1.159 2349 A CB -0.978 18.035 19.000 0.022 0.000 1.042 2349 A HN 0.307 nan 8.150 nan 0.000 0.641 2350 G N 0.000 108.810 108.800 0.017 0.000 5.446 2350 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 2350 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 2350 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2350 G HN 0.000 nan 8.290 nan 0.000 0.925