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 1i4e_1_B DATA FIRST_RESID 2222 DATA SEQUENCE LDKVYQMKSK PRGYCLIINN HNFAKAREKV PKLHSIRDRN GTHLDAGALT DATA SEQUENCE TTFEELHFEI KPHHDCTVEQ IYEILKIYQL MDHSNMDCFI CCILSHGDKG DATA SEQUENCE IIYGTDGQEA PIYELTSQFT GLKCPSLAGK PKVFFIQACQ GDNYQKGIPV DATA SEQUENCE ETDXXXXXXX XXXXXXXXTR YIPDEADFLL GMATVNNCVS YRNPAEGTWY DATA SEQUENCE IQSLCQSLRE RCPRGDDILT ILTEVNYEVS NKDDKKNMGK QMPQPTFTLR DATA SEQUENCE KKLVFPSD 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 2222 L HA 0.000 nan 4.340 nan 0.000 0.249 2222 L C 0.000 176.862 176.870 -0.013 0.000 1.165 2222 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 2222 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 2223 D N -0.951 119.439 120.400 -0.017 0.000 3.010 2223 D HA 0.440 5.080 4.640 0.000 0.000 0.353 2223 D C -1.878 174.399 176.300 -0.038 0.000 1.415 2223 D CA -0.346 53.637 54.000 -0.028 0.000 0.864 2223 D CB 2.428 43.211 40.800 -0.029 0.000 1.445 2223 D HN -0.109 nan 8.370 nan 0.000 0.516 2224 K N 0.511 120.876 120.400 -0.059 0.000 2.622 2224 K HA 0.495 4.816 4.320 0.000 0.000 0.263 2224 K C -1.841 174.678 176.600 -0.134 0.000 0.947 2224 K CA -0.524 55.712 56.287 -0.085 0.000 0.885 2224 K CB 1.561 34.006 32.500 -0.091 0.000 1.362 2224 K HN 0.315 nan 8.250 nan 0.000 0.413 2225 V N -0.275 119.555 119.914 -0.140 0.000 2.924 2225 V HA 0.567 4.687 4.120 0.000 0.000 0.300 2225 V C -1.107 174.926 176.094 -0.102 0.000 1.227 2225 V CA -1.094 61.105 62.300 -0.167 0.000 0.954 2225 V CB 1.191 32.964 31.823 -0.084 0.000 1.055 2225 V HN 0.598 nan 8.190 nan 0.000 0.429 2226 Y N 1.828 122.115 120.300 -0.022 0.000 2.610 2226 Y HA 0.282 4.832 4.550 0.000 0.000 0.332 2226 Y C 1.018 176.920 175.900 0.003 0.000 1.201 2226 Y CA 0.306 58.402 58.100 -0.006 0.000 1.465 2226 Y CB 0.468 38.925 38.460 -0.005 0.000 1.283 2226 Y HN 0.866 nan 8.280 nan 0.000 0.563 2227 Q N 3.095 123.015 119.800 0.200 0.000 2.332 2227 Q HA 0.171 4.511 4.340 0.000 0.000 0.263 2227 Q C -0.353 175.706 176.000 0.098 0.000 0.979 2227 Q CA 0.076 55.943 55.803 0.107 0.000 0.885 2227 Q CB 0.401 29.182 28.738 0.072 0.000 1.218 2227 Q HN 0.675 nan 8.270 nan 0.000 0.405 2228 M N 3.385 123.028 119.600 0.072 0.000 3.340 2228 M HA 0.120 4.600 4.480 0.000 0.000 0.471 2228 M C 0.119 176.423 176.300 0.007 0.000 1.550 2228 M CA 0.072 55.411 55.300 0.065 0.000 0.754 2228 M CB 0.375 33.062 32.600 0.146 0.000 1.485 2228 M HN 0.560 nan 8.290 nan 0.000 0.530 2229 K N 0.908 121.304 120.400 -0.006 0.000 2.001 2229 K HA 0.081 4.401 4.320 0.000 0.000 0.208 2229 K C 0.735 177.300 176.600 -0.059 0.000 1.048 2229 K CA 0.673 56.941 56.287 -0.032 0.000 0.932 2229 K CB -0.113 32.376 32.500 -0.019 0.000 0.715 2229 K HN 0.192 nan 8.250 nan 0.000 0.437 2230 S N 2.323 117.991 115.700 -0.053 0.000 3.566 2230 S HA -0.139 4.331 4.470 0.000 0.000 0.426 2230 S C 0.810 175.351 174.600 -0.098 0.000 1.154 2230 S CA 0.244 58.402 58.200 -0.071 0.000 0.946 2230 S CB 0.130 63.282 63.200 -0.080 0.000 0.666 2230 S HN 0.209 nan 8.310 nan 0.000 0.494 2231 K N 4.066 124.420 120.400 -0.076 0.000 1.977 2231 K HA -0.134 4.186 4.320 0.000 0.000 0.218 2231 K C -1.641 174.912 176.600 -0.079 0.000 1.051 2231 K CA 1.014 57.264 56.287 -0.062 0.000 0.953 2231 K CB -1.118 31.367 32.500 -0.025 0.000 0.727 2231 K HN 0.414 nan 8.250 nan 0.000 0.445 2232 P HA 0.116 nan 4.420 nan 0.000 0.260 2232 P C -0.196 176.933 177.300 -0.285 0.000 1.651 2232 P CA 0.004 63.005 63.100 -0.165 0.000 1.139 2232 P CB 0.842 32.452 31.700 -0.150 0.000 1.756 2233 R N 2.077 122.338 120.500 -0.398 0.000 2.223 2233 R HA -0.089 4.251 4.340 0.000 0.000 0.229 2233 R C 1.222 177.149 176.300 -0.622 0.000 1.105 2233 R CA 1.908 57.630 56.100 -0.629 0.000 0.880 2233 R CB -1.237 28.284 30.300 -1.299 0.000 0.853 2233 R HN 0.543 nan 8.270 nan 0.000 0.429 2234 G N -2.996 105.296 108.800 -0.848 0.000 2.559 2234 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 2234 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 2234 G C -1.511 173.263 174.900 -0.210 0.000 1.424 2234 G CA -0.847 44.010 45.100 -0.405 0.000 0.786 2234 G HN 0.068 nan 8.290 nan 0.000 0.485 2235 Y N -1.170 119.202 120.300 0.120 0.000 2.426 2235 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 2235 Y C 0.999 176.796 175.900 -0.172 0.000 1.256 2235 Y CA -0.291 57.820 58.100 0.017 0.000 1.451 2235 Y CB 1.274 39.746 38.460 0.021 0.000 1.342 2235 Y HN 0.471 nan 8.280 nan 0.000 0.600 2236 C N 3.783 123.048 119.300 -0.057 0.000 3.498 2236 C HA 0.348 4.808 4.460 0.000 0.000 0.218 2236 C C -1.056 173.770 174.990 -0.273 0.000 1.284 2236 C CA -1.066 57.779 59.018 -0.289 0.000 1.343 2236 C CB -1.908 25.698 27.740 -0.224 0.000 1.825 2236 C HN 0.550 nan 8.230 nan 0.000 0.518 2237 L N 4.172 125.146 121.223 -0.416 0.000 2.774 2237 L HA 0.145 4.485 4.340 0.000 0.000 0.279 2237 L C 0.440 177.178 176.870 -0.219 0.000 1.137 2237 L CA 1.155 55.794 54.840 -0.334 0.000 1.021 2237 L CB -0.552 41.247 42.059 -0.432 0.000 1.366 2237 L HN 0.435 nan 8.230 nan 0.000 0.471 2238 I N 4.550 125.072 120.570 -0.081 0.000 2.301 2238 I HA 0.239 4.409 4.170 0.000 0.000 0.292 2238 I C 0.240 176.376 176.117 0.031 0.000 1.046 2238 I CA -0.194 61.091 61.300 -0.026 0.000 1.282 2238 I CB 0.660 38.672 38.000 0.021 0.000 1.409 2238 I HN 0.379 nan 8.210 nan 0.000 0.484 2239 I N 6.106 126.686 120.570 0.016 0.000 2.307 2239 I HA 0.145 4.315 4.170 0.000 0.000 0.287 2239 I C -0.094 176.072 176.117 0.082 0.000 1.054 2239 I CA -0.210 61.118 61.300 0.046 0.000 1.218 2239 I CB 0.714 38.718 38.000 0.006 0.000 1.398 2239 I HN 0.558 nan 8.210 nan 0.000 0.475 2240 N N 6.002 124.767 118.700 0.108 0.000 2.485 2240 N HA 0.219 4.959 4.740 0.000 0.000 0.243 2240 N C -0.806 174.805 175.510 0.169 0.000 0.987 2240 N CA -0.397 52.735 53.050 0.137 0.000 0.940 2240 N CB 0.595 39.164 38.487 0.137 0.000 1.122 2240 N HN 0.352 nan 8.380 nan 0.000 0.509 2241 N N 1.735 120.570 118.700 0.225 0.000 2.426 2241 N HA 0.111 4.851 4.740 0.000 0.000 0.275 2241 N C 0.087 175.868 175.510 0.451 0.000 1.019 2241 N CA -0.158 53.084 53.050 0.320 0.000 0.941 2241 N CB 1.429 40.157 38.487 0.402 0.000 1.123 2241 N HN 0.707 nan 8.380 nan 0.000 0.486 2242 H N 1.906 121.157 119.070 0.301 0.000 2.258 2242 H HA 0.196 4.752 4.556 0.000 0.000 0.250 2242 H C -0.289 175.198 175.328 0.264 0.000 0.908 2242 H CA 0.475 56.660 56.048 0.228 0.000 1.096 2242 H CB 0.252 30.102 29.762 0.146 0.000 1.422 2242 H HN 0.528 nan 8.280 nan 0.000 0.469 2243 N N 0.658 119.356 118.700 -0.004 0.000 2.439 2243 N HA 0.097 4.837 4.740 0.000 0.000 0.249 2243 N C -1.566 174.085 175.510 0.235 0.000 1.003 2243 N CA -0.236 52.782 53.050 -0.053 0.000 0.942 2243 N CB -0.015 38.425 38.487 -0.078 0.000 1.115 2243 N HN 0.094 nan 8.380 nan 0.000 0.505 2244 F N 2.756 122.592 119.950 -0.189 0.000 2.963 2244 F HA 0.447 4.974 4.527 0.000 0.000 0.321 2244 F C 1.329 177.048 175.800 -0.136 0.000 1.234 2244 F CA -0.769 57.127 58.000 -0.173 0.000 1.296 2244 F CB -0.316 38.515 39.000 -0.282 0.000 0.981 2244 F HN 0.672 nan 8.300 nan 0.000 0.507 2245 A N -0.033 122.814 122.820 0.045 0.000 1.874 2245 A HA -0.063 4.257 4.320 0.000 0.000 0.214 2245 A C 2.500 180.084 177.584 0.000 0.000 1.189 2245 A CA 0.996 53.040 52.037 0.013 0.000 0.615 2245 A CB -0.117 18.883 19.000 0.000 0.000 0.830 2245 A HN 0.086 nan 8.150 nan 0.000 0.443 2246 K N 0.097 120.486 120.400 -0.018 0.000 2.127 2246 K HA -0.190 4.130 4.320 0.000 0.000 0.208 2246 K C 2.178 178.761 176.600 -0.029 0.000 1.047 2246 K CA 1.505 57.777 56.287 -0.026 0.000 0.927 2246 K CB -0.574 31.901 32.500 -0.041 0.000 0.716 2246 K HN 0.465 nan 8.250 nan 0.000 0.450 2247 A N 0.661 123.454 122.820 -0.045 0.000 1.898 2247 A HA -0.120 4.200 4.320 0.000 0.000 0.216 2247 A C 2.151 179.728 177.584 -0.012 0.000 1.181 2247 A CA 1.198 53.206 52.037 -0.047 0.000 0.620 2247 A CB -0.382 18.567 19.000 -0.085 0.000 0.819 2247 A HN 0.246 nan 8.150 nan 0.000 0.442 2248 R N -0.247 120.260 120.500 0.011 0.000 2.249 2248 R HA -0.129 4.211 4.340 0.000 0.000 0.230 2248 R C 1.725 178.055 176.300 0.049 0.000 1.121 2248 R CA 1.537 57.660 56.100 0.039 0.000 0.997 2248 R CB -0.059 30.258 30.300 0.029 0.000 0.867 2248 R HN 0.762 nan 8.270 nan 0.000 0.465 2249 E N -0.411 119.801 120.200 0.020 0.000 2.067 2249 E HA -0.020 4.330 4.350 0.000 0.000 0.194 2249 E C 1.442 178.041 176.600 -0.002 0.000 0.950 2249 E CA 0.162 56.570 56.400 0.013 0.000 0.872 2249 E CB 0.046 29.750 29.700 0.006 0.000 0.877 2249 E HN 0.139 nan 8.360 nan 0.000 0.470 2250 K N 1.285 121.681 120.400 -0.008 0.000 1.981 2250 K HA -0.060 4.260 4.320 0.000 0.000 0.227 2250 K C 1.113 177.701 176.600 -0.021 0.000 1.030 2250 K CA 0.725 57.004 56.287 -0.013 0.000 1.042 2250 K CB -0.783 31.711 32.500 -0.010 0.000 0.749 2250 K HN 0.010 nan 8.250 nan 0.000 0.445 2251 V N 4.287 124.191 119.914 -0.017 0.000 2.479 2251 V HA -0.061 4.059 4.120 0.000 0.000 0.284 2251 V C -1.845 174.225 176.094 -0.040 0.000 0.981 2251 V CA -0.710 61.580 62.300 -0.018 0.000 1.139 2251 V CB 0.632 32.452 31.823 -0.005 0.000 0.947 2251 V HN 0.261 nan 8.190 nan 0.000 0.468 2252 P HA -0.196 nan 4.420 nan 0.000 0.213 2252 P C 1.524 178.689 177.300 -0.226 0.000 1.170 2252 P CA 2.099 65.082 63.100 -0.196 0.000 0.902 2252 P CB -0.021 31.574 31.700 -0.175 0.000 0.789 2253 K N -0.675 119.679 120.400 -0.076 0.000 2.160 2253 K HA -0.140 4.180 4.320 0.000 0.000 0.206 2253 K C 0.529 177.221 176.600 0.152 0.000 1.047 2253 K CA 1.403 57.713 56.287 0.038 0.000 0.930 2253 K CB -1.103 31.422 32.500 0.042 0.000 0.720 2253 K HN 0.114 nan 8.250 nan 0.000 0.450 2254 L N 3.021 124.285 121.223 0.068 0.000 2.934 2254 L HA 0.104 4.444 4.340 0.000 0.000 0.233 2254 L C 1.081 178.022 176.870 0.117 0.000 1.358 2254 L CA 0.113 54.970 54.840 0.028 0.000 1.233 2254 L CB -0.260 41.719 42.059 -0.134 0.000 1.594 2254 L HN 0.333 nan 8.230 nan 0.000 0.439 2255 H N -3.754 115.291 119.070 -0.041 0.000 2.681 2255 H HA 0.229 4.785 4.556 0.000 0.000 0.268 2255 H C 1.333 176.647 175.328 -0.023 0.000 0.967 2255 H CA 0.298 56.329 56.048 -0.028 0.000 1.233 2255 H CB 0.289 30.041 29.762 -0.018 0.000 1.445 2255 H HN 0.211 nan 8.280 nan 0.000 0.494 2256 S N 0.627 116.088 115.700 -0.399 0.000 2.677 2256 S HA 0.306 4.776 4.470 0.000 0.000 0.246 2256 S C 0.245 174.763 174.600 -0.136 0.000 1.005 2256 S CA -0.559 57.431 58.200 -0.349 0.000 1.062 2256 S CB -1.103 61.851 63.200 -0.410 0.000 0.778 2256 S HN 0.377 nan 8.310 nan 0.000 0.461 2257 I N 1.613 122.132 120.570 -0.085 0.000 2.412 2257 I HA 0.505 4.675 4.170 0.000 0.000 0.296 2257 I C -0.011 176.066 176.117 -0.066 0.000 0.987 2257 I CA -0.950 60.315 61.300 -0.058 0.000 1.180 2257 I CB 1.125 39.071 38.000 -0.090 0.000 1.340 2257 I HN 0.185 nan 8.210 nan 0.000 0.455 2258 R N 4.033 124.508 120.500 -0.042 0.000 2.705 2258 R HA 0.431 4.771 4.340 0.000 0.000 0.246 2258 R C -1.183 175.045 176.300 -0.121 0.000 1.142 2258 R CA -0.843 55.225 56.100 -0.053 0.000 1.114 2258 R CB 0.581 30.870 30.300 -0.017 0.000 1.256 2258 R HN 0.511 nan 8.270 nan 0.000 0.536 2259 D N 0.519 120.860 120.400 -0.099 0.000 2.253 2259 D HA 0.154 4.794 4.640 0.000 0.000 0.249 2259 D C -0.268 176.022 176.300 -0.016 0.000 1.049 2259 D CA -0.249 53.655 54.000 -0.160 0.000 0.929 2259 D CB 0.869 41.538 40.800 -0.217 0.000 1.176 2259 D HN 0.103 nan 8.370 nan 0.000 0.437 2260 R N 2.283 122.792 120.500 0.015 0.000 3.688 2260 R HA 0.127 4.467 4.340 0.000 0.000 0.194 2260 R C -0.344 176.110 176.300 0.256 0.000 1.677 2260 R CA -0.297 55.874 56.100 0.118 0.000 1.351 2260 R CB -0.608 29.753 30.300 0.100 0.000 1.338 2260 R HN 0.250 nan 8.270 nan 0.000 0.731 2261 N N 0.902 119.725 118.700 0.205 0.000 2.468 2261 N HA 0.033 4.773 4.740 0.000 0.000 0.265 2261 N C 1.209 176.800 175.510 0.135 0.000 1.199 2261 N CA 1.007 54.155 53.050 0.164 0.000 0.928 2261 N CB 1.549 40.117 38.487 0.135 0.000 1.059 2261 N HN 0.741 nan 8.380 nan 0.000 0.467 2262 G N 1.506 110.424 108.800 0.196 0.000 2.352 2262 G HA2 -0.298 3.662 3.960 0.000 0.000 0.204 2262 G HA3 -0.298 3.662 3.960 0.000 0.000 0.204 2262 G C 1.109 176.084 174.900 0.126 0.000 1.004 2262 G CA 0.313 45.543 45.100 0.217 0.000 0.648 2262 G HN 0.507 nan 8.290 nan 0.000 0.491 2263 T N 1.974 116.612 114.554 0.140 0.000 2.751 2263 T HA -0.254 4.096 4.350 0.000 0.000 0.268 2263 T C 2.031 176.774 174.700 0.072 0.000 1.045 2263 T CA 2.224 64.384 62.100 0.100 0.000 1.142 2263 T CB -0.742 68.215 68.868 0.149 0.000 0.851 2263 T HN 0.912 nan 8.240 nan 0.000 0.474 2264 H N 1.484 120.536 119.070 -0.030 0.000 2.421 2264 H HA 0.064 4.620 4.556 0.000 0.000 0.298 2264 H C 2.107 177.426 175.328 -0.014 0.000 1.087 2264 H CA 0.944 56.976 56.048 -0.027 0.000 1.330 2264 H CB -0.916 28.808 29.762 -0.063 0.000 1.388 2264 H HN 0.357 nan 8.280 nan 0.000 0.526 2265 L N 0.516 121.302 121.223 -0.727 0.000 2.291 2265 L HA -0.102 4.238 4.340 0.000 0.000 0.214 2265 L C 1.514 178.257 176.870 -0.211 0.000 1.120 2265 L CA 1.143 55.683 54.840 -0.501 0.000 0.799 2265 L CB -0.110 41.664 42.059 -0.474 0.000 0.925 2265 L HN 0.170 nan 8.230 nan 0.000 0.446 2266 D N -0.454 119.864 120.400 -0.136 0.000 2.327 2266 D HA 0.029 4.669 4.640 0.000 0.000 0.205 2266 D C 2.120 178.394 176.300 -0.044 0.000 0.989 2266 D CA 0.913 54.868 54.000 -0.075 0.000 0.873 2266 D CB 0.302 41.080 40.800 -0.036 0.000 0.955 2266 D HN 0.193 nan 8.370 nan 0.000 0.515 2267 A N 0.528 123.337 122.820 -0.018 0.000 1.930 2267 A HA 0.134 4.454 4.320 0.000 0.000 0.215 2267 A C 2.175 179.761 177.584 0.004 0.000 1.176 2267 A CA 1.465 53.513 52.037 0.019 0.000 0.632 2267 A CB -0.642 18.392 19.000 0.058 0.000 0.819 2267 A HN 0.253 nan 8.150 nan 0.000 0.445 2268 G N -1.429 107.359 108.800 -0.021 0.000 2.920 2268 G HA2 0.316 4.276 3.960 0.000 0.000 0.208 2268 G HA3 0.316 4.276 3.960 0.000 0.000 0.208 2268 G C 1.158 176.024 174.900 -0.056 0.000 1.159 2268 G CA 1.001 46.086 45.100 -0.025 0.000 0.784 2268 G HN 0.661 nan 8.290 nan 0.000 0.535 2269 A N 0.251 123.026 122.820 -0.074 0.000 1.920 2269 A HA 0.373 4.693 4.320 0.000 0.000 0.209 2269 A C 2.154 179.665 177.584 -0.121 0.000 1.229 2269 A CA 0.192 52.166 52.037 -0.105 0.000 0.671 2269 A CB -0.184 18.746 19.000 -0.118 0.000 0.886 2269 A HN 0.239 nan 8.150 nan 0.000 0.461 2270 L N 0.767 121.940 121.223 -0.083 0.000 2.141 2270 L HA -0.137 4.203 4.340 0.000 0.000 0.209 2270 L C 2.877 179.767 176.870 0.032 0.000 1.094 2270 L CA 1.782 56.599 54.840 -0.038 0.000 0.763 2270 L CB -0.785 41.306 42.059 0.053 0.000 0.908 2270 L HN 0.646 nan 8.230 nan 0.000 0.437 2271 T N -4.390 110.175 114.554 0.017 0.000 2.777 2271 T HA -0.152 4.198 4.350 0.000 0.000 0.266 2271 T C 1.821 176.517 174.700 -0.007 0.000 1.040 2271 T CA 1.637 63.758 62.100 0.036 0.000 1.141 2271 T CB -0.662 68.224 68.868 0.029 0.000 0.868 2271 T HN 0.177 nan 8.240 nan 0.000 0.444 2272 T N 2.228 116.748 114.554 -0.056 0.000 2.708 2272 T HA -0.100 4.250 4.350 0.000 0.000 0.266 2272 T C 2.291 176.906 174.700 -0.142 0.000 1.037 2272 T CA 1.870 63.919 62.100 -0.084 0.000 1.146 2272 T CB -0.976 67.837 68.868 -0.092 0.000 0.865 2272 T HN 0.529 nan 8.240 nan 0.000 0.435 2273 T N 2.011 116.420 114.554 -0.242 0.000 2.622 2273 T HA -0.079 4.271 4.350 0.000 0.000 0.266 2273 T C 1.290 175.703 174.700 -0.477 0.000 1.047 2273 T CA 1.164 63.005 62.100 -0.431 0.000 1.159 2273 T CB -0.639 67.807 68.868 -0.704 0.000 0.863 2273 T HN 0.289 nan 8.240 nan 0.000 0.422 2274 F N 1.308 121.149 119.950 -0.182 0.000 2.754 2274 F HA 0.234 4.761 4.527 0.000 0.000 0.303 2274 F C 1.933 177.711 175.800 -0.037 0.000 1.196 2274 F CA -0.103 57.777 58.000 -0.201 0.000 1.416 2274 F CB -0.487 38.312 39.000 -0.336 0.000 1.092 2274 F HN 0.108 nan 8.300 nan 0.000 0.541 2275 E N -0.188 120.030 120.200 0.030 0.000 2.175 2275 E HA -0.020 4.330 4.350 0.000 0.000 0.195 2275 E C 2.123 178.678 176.600 -0.076 0.000 0.934 2275 E CA 0.434 56.837 56.400 0.005 0.000 0.870 2275 E CB -0.038 29.645 29.700 -0.029 0.000 0.838 2275 E HN -0.029 nan 8.360 nan 0.000 0.474 2276 E N 0.315 120.461 120.200 -0.089 0.000 2.268 2276 E HA -0.058 4.292 4.350 0.000 0.000 0.195 2276 E C 1.026 177.631 176.600 0.008 0.000 0.995 2276 E CA 0.474 56.809 56.400 -0.107 0.000 0.836 2276 E CB 0.099 29.760 29.700 -0.064 0.000 0.763 2276 E HN 0.282 nan 8.360 nan 0.000 0.491 2277 L N 0.615 121.900 121.223 0.104 0.000 2.672 2277 L HA 0.056 4.396 4.340 0.000 0.000 0.236 2277 L C -0.380 176.783 176.870 0.489 0.000 1.186 2277 L CA -0.075 54.952 54.840 0.311 0.000 0.977 2277 L CB -0.776 41.368 42.059 0.141 0.000 1.203 2277 L HN 0.138 nan 8.230 nan 0.000 0.448 2278 H N -2.160 116.976 119.070 0.110 0.000 2.713 2278 H HA -0.198 4.358 4.556 0.000 0.000 0.311 2278 H C -0.587 174.680 175.328 -0.101 0.000 1.175 2278 H CA 0.512 56.563 56.048 0.005 0.000 1.143 2278 H CB -2.478 27.251 29.762 -0.055 0.000 1.434 2278 H HN 0.160 nan 8.280 nan 0.000 0.418 2279 F N 0.312 120.270 119.950 0.014 0.000 2.427 2279 F HA 0.199 4.726 4.527 0.000 0.000 0.346 2279 F C 0.974 176.753 175.800 -0.036 0.000 1.120 2279 F CA -0.773 57.204 58.000 -0.038 0.000 1.033 2279 F CB 1.234 40.198 39.000 -0.060 0.000 1.126 2279 F HN 0.203 nan 8.300 nan 0.000 0.462 2280 E N 5.277 125.491 120.200 0.025 0.000 1.775 2280 E HA 0.117 4.467 4.350 0.000 0.000 0.266 2280 E C -0.047 176.646 176.600 0.154 0.000 1.191 2280 E CA -0.426 56.008 56.400 0.057 0.000 1.048 2280 E CB -0.002 29.686 29.700 -0.019 0.000 1.081 2280 E HN 0.360 nan 8.360 nan 0.000 0.434 2281 I N 3.425 124.080 120.570 0.142 0.000 2.880 2281 I HA -0.098 4.072 4.170 0.000 0.000 0.296 2281 I C 0.600 176.814 176.117 0.161 0.000 1.220 2281 I CA 0.899 62.276 61.300 0.128 0.000 1.435 2281 I CB 0.228 38.288 38.000 0.100 0.000 1.339 2281 I HN 0.430 nan 8.210 nan 0.000 0.583 2282 K N 6.141 126.628 120.400 0.145 0.000 2.827 2282 K HA 0.393 4.713 4.320 0.000 0.000 0.186 2282 K C -2.512 174.242 176.600 0.257 0.000 1.093 2282 K CA -1.729 54.683 56.287 0.209 0.000 0.993 2282 K CB 1.255 33.892 32.500 0.228 0.000 1.199 2282 K HN 0.231 nan 8.250 nan 0.000 0.598 2283 P HA 0.112 nan 4.420 nan 0.000 0.269 2283 P C -0.906 176.613 177.300 0.365 0.000 1.215 2283 P CA 0.089 63.331 63.100 0.236 0.000 0.780 2283 P CB 0.475 32.261 31.700 0.142 0.000 0.898 2284 H N 0.270 119.419 119.070 0.131 0.000 3.017 2284 H HA 0.181 4.737 4.556 0.000 0.000 0.340 2284 H C 0.724 176.153 175.328 0.168 0.000 1.014 2284 H CA -0.380 55.789 56.048 0.201 0.000 1.341 2284 H CB 0.486 30.332 29.762 0.140 0.000 1.739 2284 H HN 0.528 nan 8.280 nan 0.000 0.506 2285 H N 1.102 120.245 119.070 0.121 0.000 1.778 2285 H HA -0.073 4.483 4.556 0.000 0.000 0.355 2285 H C -0.652 174.757 175.328 0.135 0.000 2.370 2285 H CA 0.270 56.384 56.048 0.109 0.000 1.268 2285 H CB -0.178 29.625 29.762 0.068 0.000 1.520 2285 H HN 0.509 nan 8.280 nan 0.000 0.397 2286 D N 0.225 120.603 120.400 -0.037 0.000 2.374 2286 D HA 0.275 4.915 4.640 0.000 0.000 0.240 2286 D C -0.344 175.769 176.300 -0.313 0.000 1.229 2286 D CA -0.075 53.882 54.000 -0.072 0.000 0.895 2286 D CB -0.210 40.633 40.800 0.073 0.000 1.046 2286 D HN 0.466 nan 8.370 nan 0.000 0.498 2287 C N 1.771 120.884 119.300 -0.311 0.000 2.397 2287 C HA 0.776 5.236 4.460 0.000 0.000 0.343 2287 C C 0.837 175.745 174.990 -0.137 0.000 1.188 2287 C CA -1.013 57.852 59.018 -0.255 0.000 1.992 2287 C CB 1.033 28.660 27.740 -0.189 0.000 2.358 2287 C HN 0.674 nan 8.230 nan 0.000 0.518 2288 T N -1.017 113.490 114.554 -0.079 0.000 2.934 2288 T HA 0.436 4.786 4.350 0.000 0.000 0.283 2288 T C 1.171 175.862 174.700 -0.015 0.000 1.005 2288 T CA -0.554 61.507 62.100 -0.065 0.000 1.041 2288 T CB 0.815 69.664 68.868 -0.032 0.000 1.042 2288 T HN 0.461 nan 8.240 nan 0.000 0.505 2289 V N 1.178 121.092 119.914 0.001 0.000 2.233 2289 V HA -0.317 3.803 4.120 0.000 0.000 0.256 2289 V C 2.696 178.887 176.094 0.161 0.000 1.069 2289 V CA 2.636 64.973 62.300 0.061 0.000 1.054 2289 V CB -1.317 30.580 31.823 0.124 0.000 0.664 2289 V HN 1.107 nan 8.190 nan 0.000 0.453 2290 E N -0.396 119.902 120.200 0.164 0.000 2.065 2290 E HA -0.326 4.024 4.350 0.000 0.000 0.201 2290 E C 2.341 179.039 176.600 0.164 0.000 1.016 2290 E CA 2.144 58.650 56.400 0.177 0.000 0.818 2290 E CB -0.172 29.586 29.700 0.097 0.000 0.749 2290 E HN 0.761 nan 8.360 nan 0.000 0.453 2291 Q N 0.003 119.870 119.800 0.111 0.000 2.084 2291 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 2291 Q C 2.401 178.470 176.000 0.114 0.000 0.978 2291 Q CA 1.517 57.388 55.803 0.114 0.000 0.844 2291 Q CB -0.155 28.643 28.738 0.100 0.000 0.898 2291 Q HN 0.418 nan 8.270 nan 0.000 0.426 2292 I N -0.256 120.350 120.570 0.059 0.000 2.163 2292 I HA -0.318 3.852 4.170 0.000 0.000 0.243 2292 I C 1.936 178.057 176.117 0.008 0.000 1.085 2292 I CA 1.357 62.654 61.300 -0.005 0.000 1.347 2292 I CB -0.270 37.667 38.000 -0.106 0.000 1.044 2292 I HN 0.196 nan 8.210 nan 0.000 0.408 2293 Y N 1.280 121.618 120.300 0.064 0.000 2.165 2293 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 2293 Y C 2.569 178.509 175.900 0.066 0.000 1.155 2293 Y CA 1.620 59.757 58.100 0.061 0.000 1.164 2293 Y CB -0.420 38.059 38.460 0.033 0.000 0.978 2293 Y HN 0.243 nan 8.280 nan 0.000 0.513 2294 E N -0.180 120.153 120.200 0.221 0.000 2.072 2294 E HA -0.179 4.171 4.350 0.000 0.000 0.191 2294 E C 2.169 178.855 176.600 0.144 0.000 0.985 2294 E CA 1.509 57.998 56.400 0.149 0.000 0.801 2294 E CB -0.370 29.402 29.700 0.121 0.000 0.750 2294 E HN 0.471 nan 8.360 nan 0.000 0.452 2295 I N 1.264 121.931 120.570 0.161 0.000 2.248 2295 I HA -0.294 3.876 4.170 0.000 0.000 0.248 2295 I C 2.368 178.639 176.117 0.256 0.000 1.107 2295 I CA 1.101 62.511 61.300 0.184 0.000 1.373 2295 I CB -0.292 37.769 38.000 0.102 0.000 1.055 2295 I HN 0.117 nan 8.210 nan 0.000 0.418 2296 L N 0.463 121.838 121.223 0.254 0.000 2.102 2296 L HA -0.125 4.215 4.340 0.000 0.000 0.202 2296 L C 2.560 179.563 176.870 0.221 0.000 1.076 2296 L CA 0.980 56.059 54.840 0.399 0.000 0.761 2296 L CB -0.508 41.798 42.059 0.412 0.000 0.921 2296 L HN 0.187 nan 8.230 nan 0.000 0.444 2297 K N 0.812 121.284 120.400 0.120 0.000 2.442 2297 K HA -0.169 4.151 4.320 0.000 0.000 0.199 2297 K C 1.757 178.359 176.600 0.003 0.000 1.044 2297 K CA 1.015 57.315 56.287 0.022 0.000 0.941 2297 K CB 0.039 32.565 32.500 0.043 0.000 0.759 2297 K HN 0.314 nan 8.250 nan 0.000 0.472 2298 I N -0.596 119.998 120.570 0.039 0.000 2.368 2298 I HA -0.176 3.994 4.170 0.000 0.000 0.238 2298 I C 1.120 177.193 176.117 -0.072 0.000 1.076 2298 I CA 0.588 61.852 61.300 -0.061 0.000 1.397 2298 I CB -0.254 37.661 38.000 -0.141 0.000 1.141 2298 I HN 0.031 nan 8.210 nan 0.000 0.430 2299 Y N 1.536 121.909 120.300 0.120 0.000 2.621 2299 Y HA -0.124 4.426 4.550 0.000 0.000 0.330 2299 Y C 2.299 178.338 175.900 0.233 0.000 1.219 2299 Y CA 0.700 58.925 58.100 0.209 0.000 1.286 2299 Y CB -0.545 38.132 38.460 0.361 0.000 1.053 2299 Y HN 0.325 nan 8.280 nan 0.000 0.498 2300 Q N -0.493 119.374 119.800 0.112 0.000 2.423 2300 Q HA 0.056 4.396 4.340 0.000 0.000 0.231 2300 Q C 1.401 177.378 176.000 -0.038 0.000 0.894 2300 Q CA 0.382 56.116 55.803 -0.115 0.000 0.938 2300 Q CB 0.136 28.651 28.738 -0.372 0.000 1.079 2300 Q HN 0.537 nan 8.270 nan 0.000 0.552 2301 L N 0.623 121.829 121.223 -0.029 0.000 2.558 2301 L HA 0.212 4.553 4.340 0.000 0.000 0.225 2301 L C 1.254 178.112 176.870 -0.020 0.000 1.128 2301 L CA -0.107 54.714 54.840 -0.031 0.000 0.868 2301 L CB 0.011 42.042 42.059 -0.046 0.000 1.006 2301 L HN 0.248 nan 8.230 nan 0.000 0.454 2302 M N -0.014 119.582 119.600 -0.008 0.000 2.157 2302 M HA 0.036 4.516 4.480 0.000 0.000 0.304 2302 M C 0.232 176.479 176.300 -0.088 0.000 1.171 2302 M CA 0.268 55.521 55.300 -0.079 0.000 1.157 2302 M CB 0.612 33.121 32.600 -0.152 0.000 1.403 2302 M HN -0.057 nan 8.290 nan 0.000 0.473 2303 D N 0.241 120.550 120.400 -0.152 0.000 2.198 2303 D HA 0.128 4.768 4.640 0.000 0.000 0.245 2303 D C -0.770 175.396 176.300 -0.222 0.000 1.079 2303 D CA -0.080 53.865 54.000 -0.092 0.000 0.854 2303 D CB 0.652 41.428 40.800 -0.040 0.000 1.148 2303 D HN 0.618 nan 8.370 nan 0.000 0.456 2304 H N 2.252 121.366 119.070 0.073 0.000 2.505 2304 H HA 0.093 4.649 4.556 0.000 0.000 0.260 2304 H C 1.308 176.656 175.328 0.032 0.000 1.168 2304 H CA -0.079 56.019 56.048 0.082 0.000 0.945 2304 H CB 0.684 30.496 29.762 0.085 0.000 1.800 2304 H HN 0.402 nan 8.280 nan 0.000 0.586 2305 S N 0.553 116.302 115.700 0.083 0.000 2.357 2305 S HA -0.123 4.347 4.470 0.000 0.000 0.221 2305 S C 1.466 176.082 174.600 0.026 0.000 1.031 2305 S CA 0.502 58.730 58.200 0.047 0.000 0.982 2305 S CB -0.120 63.095 63.200 0.024 0.000 0.853 2305 S HN 0.417 nan 8.310 nan 0.000 0.458 2306 N N 1.721 120.428 118.700 0.012 0.000 2.571 2306 N HA 0.069 4.809 4.740 0.000 0.000 0.189 2306 N C -0.141 175.350 175.510 -0.031 0.000 1.154 2306 N CA 0.589 53.631 53.050 -0.012 0.000 0.907 2306 N CB -0.190 38.285 38.487 -0.019 0.000 0.977 2306 N HN 0.458 nan 8.380 nan 0.000 0.449 2307 M N 0.689 120.288 119.600 -0.002 0.000 2.383 2307 M HA 0.246 4.726 4.480 0.000 0.000 0.325 2307 M C -0.519 175.783 176.300 0.004 0.000 1.092 2307 M CA -0.344 54.945 55.300 -0.018 0.000 0.961 2307 M CB 1.848 34.489 32.600 0.068 0.000 1.672 2307 M HN -0.203 nan 8.290 nan 0.000 0.438 2308 D N 1.573 121.954 120.400 -0.032 0.000 2.670 2308 D HA 0.318 4.958 4.640 0.000 0.000 0.255 2308 D C -0.500 175.808 176.300 0.014 0.000 1.286 2308 D CA 0.252 54.249 54.000 -0.005 0.000 0.830 2308 D CB 0.712 41.515 40.800 0.005 0.000 1.065 2308 D HN 0.594 nan 8.370 nan 0.000 0.486 2309 C N 0.518 119.836 119.300 0.030 0.000 3.136 2309 C HA 0.516 4.976 4.460 0.000 0.000 0.376 2309 C C -2.262 172.829 174.990 0.169 0.000 1.114 2309 C CA -1.148 57.936 59.018 0.109 0.000 1.110 2309 C CB 0.295 28.210 27.740 0.292 0.000 1.452 2309 C HN 0.200 nan 8.230 nan 0.000 0.542 2310 F N 6.214 126.124 119.950 -0.068 0.000 2.585 2310 F HA 0.849 5.376 4.527 0.000 0.000 0.319 2310 F C -1.069 174.525 175.800 -0.344 0.000 1.165 2310 F CA -0.673 57.224 58.000 -0.171 0.000 0.949 2310 F CB 0.833 39.643 39.000 -0.318 0.000 1.218 2310 F HN 0.572 nan 8.300 nan 0.000 0.453 2311 I N 5.501 125.398 120.570 -1.123 0.000 2.603 2311 I HA 0.536 4.706 4.170 0.000 0.000 0.300 2311 I C -1.106 174.133 176.117 -1.463 0.000 1.017 2311 I CA -0.994 59.574 61.300 -1.219 0.000 1.098 2311 I CB 2.064 39.449 38.000 -1.025 0.000 1.279 2311 I HN 0.702 nan 8.210 nan 0.000 0.437 2312 C N 4.819 123.353 119.300 -1.277 0.000 2.516 2312 C HA 0.613 5.073 4.460 0.000 0.000 0.338 2312 C C -0.748 173.955 174.990 -0.479 0.000 1.132 2312 C CA -0.460 57.986 59.018 -0.953 0.000 1.310 2312 C CB 0.057 27.065 27.740 -1.219 0.000 1.898 2312 C HN 0.895 nan 8.230 nan 0.000 0.452 2313 C N 6.283 125.442 119.300 -0.236 0.000 2.345 2313 C HA 0.639 5.099 4.460 0.000 0.000 0.323 2313 C C -0.211 174.796 174.990 0.029 0.000 1.276 2313 C CA -0.492 58.522 59.018 -0.008 0.000 1.543 2313 C CB -0.006 27.752 27.740 0.029 0.000 2.211 2313 C HN 0.785 nan 8.230 nan 0.000 0.493 2314 I N 4.347 124.977 120.570 0.100 0.000 2.378 2314 I HA 0.490 4.660 4.170 0.000 0.000 0.291 2314 I C -0.723 175.469 176.117 0.125 0.000 0.992 2314 I CA -0.293 61.065 61.300 0.096 0.000 1.154 2314 I CB 1.196 39.253 38.000 0.095 0.000 1.315 2314 I HN 0.433 nan 8.210 nan 0.000 0.448 2315 L N 6.534 127.833 121.223 0.127 0.000 2.372 2315 L HA 0.687 5.027 4.340 0.000 0.000 0.274 2315 L C -0.208 176.786 176.870 0.206 0.000 0.988 2315 L CA -0.204 54.724 54.840 0.148 0.000 0.833 2315 L CB 1.657 43.793 42.059 0.129 0.000 1.236 2315 L HN 0.761 nan 8.230 nan 0.000 0.410 2316 S N 0.827 116.670 115.700 0.238 0.000 2.631 2316 S HA 0.306 4.776 4.470 0.000 0.000 0.267 2316 S C -1.242 173.591 174.600 0.389 0.000 1.096 2316 S CA -0.906 57.545 58.200 0.418 0.000 0.911 2316 S CB 0.753 64.253 63.200 0.500 0.000 1.175 2316 S HN 0.651 nan 8.310 nan 0.000 0.478 2317 H N -0.198 119.070 119.070 0.329 0.000 2.534 2317 H HA 0.636 5.192 4.556 0.000 0.000 0.364 2317 H C 0.768 176.298 175.328 0.338 0.000 1.328 2317 H CA -0.143 56.049 56.048 0.239 0.000 1.415 2317 H CB 1.050 30.949 29.762 0.229 0.000 1.573 2317 H HN 0.991 nan 8.280 nan 0.000 0.601 2318 G N -0.708 108.346 108.800 0.424 0.000 2.570 2318 G HA2 0.283 4.243 3.960 0.000 0.000 0.310 2318 G HA3 0.283 4.243 3.960 0.000 0.000 0.310 2318 G C -1.674 173.331 174.900 0.174 0.000 1.266 2318 G CA -0.295 44.940 45.100 0.226 0.000 0.825 2318 G HN 0.608 nan 8.290 nan 0.000 0.483 2319 D N -0.952 119.451 120.400 0.004 0.000 2.769 2319 D HA 0.135 4.775 4.640 0.000 0.000 0.309 2319 D C -0.670 175.602 176.300 -0.047 0.000 1.315 2319 D CA -0.684 53.321 54.000 0.008 0.000 0.780 2319 D CB 1.455 42.299 40.800 0.073 0.000 1.312 2319 D HN 0.497 nan 8.370 nan 0.000 0.437 2320 K N 0.916 121.296 120.400 -0.034 0.000 2.277 2320 K HA -0.112 4.208 4.320 0.000 0.000 0.241 2320 K C 0.759 177.329 176.600 -0.051 0.000 1.338 2320 K CA 1.464 57.728 56.287 -0.039 0.000 1.296 2320 K CB -1.349 31.134 32.500 -0.028 0.000 0.719 2320 K HN 0.649 nan 8.250 nan 0.000 0.537 2321 G N 3.412 112.183 108.800 -0.049 0.000 2.361 2321 G HA2 -0.270 3.690 3.960 0.000 0.000 0.294 2321 G HA3 -0.270 3.690 3.960 0.000 0.000 0.294 2321 G C -0.012 174.853 174.900 -0.058 0.000 1.004 2321 G CA 0.890 45.962 45.100 -0.046 0.000 0.870 2321 G HN 0.819 nan 8.290 nan 0.000 0.510 2322 I N -3.391 117.124 120.570 -0.091 0.000 3.074 2322 I HA 0.866 5.036 4.170 0.000 0.000 0.310 2322 I C -0.387 175.642 176.117 -0.148 0.000 1.153 2322 I CA -2.326 58.891 61.300 -0.139 0.000 0.993 2322 I CB 1.913 39.772 38.000 -0.236 0.000 1.237 2322 I HN -0.049 nan 8.210 nan 0.000 0.443 2323 I N 4.090 124.570 120.570 -0.150 0.000 2.542 2323 I HA 0.315 4.485 4.170 0.000 0.000 0.278 2323 I C -1.045 175.043 176.117 -0.049 0.000 1.069 2323 I CA -0.497 60.769 61.300 -0.057 0.000 1.100 2323 I CB 0.900 38.898 38.000 -0.003 0.000 1.204 2323 I HN 0.530 nan 8.210 nan 0.000 0.470 2324 Y N 3.756 124.108 120.300 0.086 0.000 2.757 2324 Y HA 0.253 4.803 4.550 0.000 0.000 0.344 2324 Y C 1.302 177.160 175.900 -0.070 0.000 1.263 2324 Y CA 0.689 58.811 58.100 0.037 0.000 1.493 2324 Y CB 0.470 39.002 38.460 0.120 0.000 1.342 2324 Y HN 0.541 nan 8.280 nan 0.000 0.627 2325 G N -0.109 108.683 108.800 -0.013 0.000 2.932 2325 G HA2 0.309 4.269 3.960 0.000 0.000 0.283 2325 G HA3 0.309 4.269 3.960 0.000 0.000 0.283 2325 G C 0.550 175.129 174.900 -0.536 0.000 1.336 2325 G CA -0.472 44.504 45.100 -0.206 0.000 1.056 2325 G HN 0.539 nan 8.290 nan 0.000 0.522 2326 T N 0.788 115.048 114.554 -0.489 0.000 2.737 2326 T HA -0.184 4.166 4.350 0.000 0.000 0.269 2326 T C 2.094 176.563 174.700 -0.385 0.000 1.040 2326 T CA 2.151 63.925 62.100 -0.543 0.000 1.142 2326 T CB -0.332 68.386 68.868 -0.250 0.000 0.861 2326 T HN 0.747 nan 8.240 nan 0.000 0.456 2327 D N 0.859 121.128 120.400 -0.218 0.000 2.087 2327 D HA -0.042 4.598 4.640 0.000 0.000 0.192 2327 D C 1.839 178.075 176.300 -0.107 0.000 0.993 2327 D CA 1.667 55.597 54.000 -0.116 0.000 0.828 2327 D CB -0.501 40.270 40.800 -0.048 0.000 0.968 2327 D HN 0.579 nan 8.370 nan 0.000 0.448 2328 G N -0.413 108.337 108.800 -0.083 0.000 2.370 2328 G HA2 -0.163 3.797 3.960 0.000 0.000 0.174 2328 G HA3 -0.163 3.797 3.960 0.000 0.000 0.174 2328 G C -0.013 174.986 174.900 0.165 0.000 1.002 2328 G CA -0.240 44.841 45.100 -0.032 0.000 0.730 2328 G HN 0.362 nan 8.290 nan 0.000 0.497 2329 Q N 1.822 121.722 119.800 0.167 0.000 2.241 2329 Q HA 0.364 4.704 4.340 0.000 0.000 0.254 2329 Q C 0.893 176.992 176.000 0.166 0.000 0.917 2329 Q CA -0.381 55.532 55.803 0.184 0.000 0.919 2329 Q CB 1.114 29.908 28.738 0.094 0.000 1.237 2329 Q HN 0.707 nan 8.270 nan 0.000 0.434 2330 E N 1.447 121.672 120.200 0.041 0.000 2.683 2330 E HA 0.318 4.668 4.350 0.000 0.000 0.266 2330 E C -0.656 175.915 176.600 -0.049 0.000 1.434 2330 E CA -0.199 56.079 56.400 -0.203 0.000 1.137 2330 E CB 0.328 29.859 29.700 -0.282 0.000 0.992 2330 E HN 0.519 nan 8.360 nan 0.000 0.607 2331 A N 0.694 123.474 122.820 -0.066 0.000 2.503 2331 A HA 0.322 4.642 4.320 0.000 0.000 0.275 2331 A C -2.700 174.884 177.584 -0.001 0.000 1.339 2331 A CA -1.066 50.992 52.037 0.035 0.000 0.984 2331 A CB 0.165 19.150 19.000 -0.025 0.000 1.382 2331 A HN 0.269 nan 8.150 nan 0.000 0.609 2332 P HA -0.052 nan 4.420 nan 0.000 0.262 2332 P C 1.238 178.551 177.300 0.022 0.000 1.151 2332 P CA 0.425 63.542 63.100 0.030 0.000 0.757 2332 P CB 0.354 32.103 31.700 0.082 0.000 0.754 2333 I N 2.444 123.008 120.570 -0.010 0.000 2.264 2333 I HA -0.314 3.856 4.170 0.000 0.000 0.248 2333 I C 2.067 178.143 176.117 -0.068 0.000 1.111 2333 I CA 1.566 62.835 61.300 -0.052 0.000 1.382 2333 I CB -0.516 37.449 38.000 -0.058 0.000 1.060 2333 I HN 0.447 nan 8.210 nan 0.000 0.418 2334 Y N 2.380 122.622 120.300 -0.096 0.000 2.151 2334 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 2334 Y C 2.309 178.175 175.900 -0.058 0.000 1.166 2334 Y CA 1.780 59.818 58.100 -0.103 0.000 1.163 2334 Y CB -0.299 38.114 38.460 -0.078 0.000 0.974 2334 Y HN 0.251 nan 8.280 nan 0.000 0.511 2335 E N -0.235 119.897 120.200 -0.113 0.000 2.511 2335 E HA -0.046 4.304 4.350 0.000 0.000 0.196 2335 E C 1.706 178.312 176.600 0.009 0.000 1.066 2335 E CA 0.779 57.140 56.400 -0.065 0.000 0.871 2335 E CB -0.003 29.818 29.700 0.203 0.000 0.863 2335 E HN 0.558 nan 8.360 nan 0.000 0.520 2336 L N -0.459 120.705 121.223 -0.099 0.000 2.467 2336 L HA 0.065 4.405 4.340 0.000 0.000 0.213 2336 L C 2.431 179.269 176.870 -0.054 0.000 1.053 2336 L CA 0.627 55.433 54.840 -0.056 0.000 0.847 2336 L CB 0.119 42.111 42.059 -0.112 0.000 1.075 2336 L HN 0.003 nan 8.230 nan 0.000 0.479 2337 T N -1.838 112.513 114.554 -0.337 0.000 3.067 2337 T HA -0.054 4.296 4.350 0.000 0.000 0.257 2337 T C 1.924 176.493 174.700 -0.218 0.000 1.105 2337 T CA 1.172 62.917 62.100 -0.590 0.000 1.104 2337 T CB 0.142 68.490 68.868 -0.866 0.000 0.925 2337 T HN 0.136 nan 8.240 nan 0.000 0.498 2338 S N 0.127 115.625 115.700 -0.336 0.000 2.489 2338 S HA 0.035 4.505 4.470 0.000 0.000 0.228 2338 S C 1.997 176.550 174.600 -0.077 0.000 0.995 2338 S CA 0.342 58.356 58.200 -0.311 0.000 0.934 2338 S CB -0.304 62.419 63.200 -0.795 0.000 0.771 2338 S HN 0.475 nan 8.310 nan 0.000 0.522 2339 Q N -0.266 119.522 119.800 -0.019 0.000 2.364 2339 Q HA -0.039 4.301 4.340 0.000 0.000 0.209 2339 Q C -0.239 175.517 176.000 -0.408 0.000 0.977 2339 Q CA 0.904 56.604 55.803 -0.172 0.000 0.885 2339 Q CB -0.108 28.527 28.738 -0.172 0.000 0.941 2339 Q HN 0.646 nan 8.270 nan 0.000 0.464 2340 F N 0.440 120.462 119.950 0.121 0.000 2.893 2340 F HA 0.149 4.676 4.527 0.000 0.000 0.340 2340 F C 0.885 176.752 175.800 0.111 0.000 1.300 2340 F CA -0.664 57.379 58.000 0.072 0.000 1.227 2340 F CB -0.064 38.985 39.000 0.082 0.000 1.044 2340 F HN -0.203 nan 8.300 nan 0.000 0.512 2341 T N -3.005 111.672 114.554 0.206 0.000 2.729 2341 T HA 0.350 4.700 4.350 0.000 0.000 0.298 2341 T C 1.700 176.460 174.700 0.099 0.000 1.013 2341 T CA 0.012 62.247 62.100 0.225 0.000 0.957 2341 T CB 0.927 69.888 68.868 0.155 0.000 1.130 2341 T HN 0.288 nan 8.240 nan 0.000 0.526 2342 G N -0.427 108.431 108.800 0.096 0.000 2.408 2342 G HA2 -0.027 3.933 3.960 0.000 0.000 0.217 2342 G HA3 -0.027 3.933 3.960 0.000 0.000 0.217 2342 G C 1.425 176.343 174.900 0.029 0.000 1.150 2342 G CA 0.548 45.676 45.100 0.046 0.000 0.776 2342 G HN 0.640 nan 8.290 nan 0.000 0.542 2343 L N 0.027 121.274 121.223 0.040 0.000 1.973 2343 L HA -0.035 4.305 4.340 0.000 0.000 0.208 2343 L C 2.938 179.806 176.870 -0.003 0.000 1.073 2343 L CA 1.442 56.296 54.840 0.024 0.000 0.746 2343 L CB -0.488 41.591 42.059 0.033 0.000 0.891 2343 L HN 0.106 nan 8.230 nan 0.000 0.433 2344 K N -0.919 119.470 120.400 -0.018 0.000 2.127 2344 K HA -0.217 4.103 4.320 0.000 0.000 0.208 2344 K C 0.783 177.334 176.600 -0.082 0.000 1.047 2344 K CA 1.222 57.470 56.287 -0.065 0.000 0.927 2344 K CB -0.247 32.188 32.500 -0.108 0.000 0.716 2344 K HN 0.312 nan 8.250 nan 0.000 0.450 2345 C N 1.190 120.450 119.300 -0.068 0.000 2.647 2345 C HA 0.336 4.796 4.460 0.000 0.000 0.273 2345 C C -2.020 172.958 174.990 -0.021 0.000 1.088 2345 C CA -2.125 56.860 59.018 -0.056 0.000 1.529 2345 C CB 0.468 28.147 27.740 -0.101 0.000 1.810 2345 C HN 0.180 nan 8.230 nan 0.000 0.422 2346 P HA -0.105 nan 4.420 nan 0.000 0.218 2346 P C 1.626 178.930 177.300 0.007 0.000 1.148 2346 P CA 1.442 64.540 63.100 -0.003 0.000 0.822 2346 P CB 0.219 31.917 31.700 -0.004 0.000 0.784 2347 S N -0.623 115.100 115.700 0.038 0.000 2.399 2347 S HA -0.080 4.390 4.470 0.000 0.000 0.231 2347 S C 1.677 176.312 174.600 0.059 0.000 1.022 2347 S CA 1.010 59.257 58.200 0.077 0.000 0.983 2347 S CB -0.910 62.390 63.200 0.168 0.000 0.803 2347 S HN 0.181 nan 8.310 nan 0.000 0.480 2348 L N 1.044 122.263 121.223 -0.005 0.000 2.592 2348 L HA 0.270 4.610 4.340 0.000 0.000 0.227 2348 L C 0.997 177.819 176.870 -0.080 0.000 1.127 2348 L CA -0.404 54.384 54.840 -0.086 0.000 0.884 2348 L CB -0.396 41.530 42.059 -0.221 0.000 1.065 2348 L HN 0.189 nan 8.230 nan 0.000 0.457 2349 A N 0.079 122.872 122.820 -0.044 0.000 2.524 2349 A HA 0.373 4.693 4.320 0.000 0.000 0.250 2349 A C 1.425 178.988 177.584 -0.034 0.000 1.078 2349 A CA 0.780 52.796 52.037 -0.035 0.000 0.761 2349 A CB -0.228 18.761 19.000 -0.019 0.000 1.012 2349 A HN 0.570 nan 8.150 nan 0.000 0.500 2350 G N 1.977 110.757 108.800 -0.033 0.000 2.199 2350 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 2350 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 2350 G C 0.196 175.050 174.900 -0.076 0.000 0.982 2350 G CA 0.765 45.859 45.100 -0.010 0.000 0.632 2350 G HN 0.872 nan 8.290 nan 0.000 0.529 2351 K N 1.815 122.127 120.400 -0.147 0.000 2.221 2351 K HA 0.521 4.841 4.320 0.000 0.000 0.258 2351 K C -2.534 173.846 176.600 -0.365 0.000 0.944 2351 K CA -2.114 54.030 56.287 -0.239 0.000 0.823 2351 K CB 2.482 34.912 32.500 -0.116 0.000 1.113 2351 K HN 0.040 nan 8.250 nan 0.000 0.431 2352 P HA -0.023 nan 4.420 nan 0.000 0.264 2352 P C -1.224 175.928 177.300 -0.246 0.000 1.193 2352 P CA 0.032 62.847 63.100 -0.474 0.000 0.763 2352 P CB 0.478 31.871 31.700 -0.512 0.000 0.810 2353 K N 2.530 122.764 120.400 -0.277 0.000 2.464 2353 K HA 0.396 4.716 4.320 0.000 0.000 0.252 2353 K C -0.545 175.956 176.600 -0.165 0.000 1.000 2353 K CA -0.798 55.362 56.287 -0.211 0.000 0.951 2353 K CB 1.372 33.642 32.500 -0.383 0.000 1.183 2353 K HN 0.204 nan 8.250 nan 0.000 0.445 2354 V N 3.650 123.370 119.914 -0.323 0.000 2.481 2354 V HA 0.451 4.572 4.120 0.000 0.000 0.286 2354 V C -0.527 175.119 176.094 -0.748 0.000 1.042 2354 V CA -0.588 61.473 62.300 -0.399 0.000 0.928 2354 V CB 0.498 32.048 31.823 -0.454 0.000 0.986 2354 V HN 0.491 nan 8.190 nan 0.000 0.462 2355 F N 3.843 123.499 119.950 -0.490 0.000 2.536 2355 F HA 0.648 5.175 4.527 0.000 0.000 0.322 2355 F C -0.639 174.886 175.800 -0.459 0.000 1.144 2355 F CA -0.488 57.276 58.000 -0.394 0.000 0.924 2355 F CB 1.767 40.695 39.000 -0.121 0.000 1.181 2355 F HN 0.276 nan 8.300 nan 0.000 0.438 2356 F N 4.734 124.757 119.950 0.122 0.000 2.427 2356 F HA 0.525 5.052 4.527 0.000 0.000 0.348 2356 F C -0.119 175.795 175.800 0.190 0.000 1.125 2356 F CA -1.084 57.029 58.000 0.188 0.000 0.989 2356 F CB 1.285 40.348 39.000 0.105 0.000 1.165 2356 F HN 0.211 nan 8.300 nan 0.000 0.442 2357 I N 3.648 124.445 120.570 0.379 0.000 2.428 2357 I HA 0.188 4.358 4.170 0.000 0.000 0.279 2357 I C -0.499 175.739 176.117 0.201 0.000 1.040 2357 I CA -0.827 60.614 61.300 0.234 0.000 1.171 2357 I CB 1.272 39.355 38.000 0.139 0.000 1.312 2357 I HN 0.424 nan 8.210 nan 0.000 0.470 2358 Q N 6.294 126.224 119.800 0.218 0.000 2.361 2358 Q HA 0.695 5.035 4.340 0.000 0.000 0.250 2358 Q C -1.037 175.018 176.000 0.091 0.000 1.023 2358 Q CA -0.132 55.775 55.803 0.174 0.000 0.915 2358 Q CB 0.991 29.843 28.738 0.191 0.000 1.238 2358 Q HN 0.743 nan 8.270 nan 0.000 0.451 2359 A N 2.779 125.616 122.820 0.028 0.000 2.583 2359 A HA 0.489 4.809 4.320 0.000 0.000 0.292 2359 A C -0.640 176.907 177.584 -0.062 0.000 1.045 2359 A CA -0.758 51.284 52.037 0.007 0.000 0.672 2359 A CB 0.355 19.394 19.000 0.065 0.000 1.283 2359 A HN 0.730 nan 8.150 nan 0.000 0.419 2360 C N -0.037 119.212 119.300 -0.085 0.000 2.835 2360 C HA 0.408 4.868 4.460 0.000 0.000 0.340 2360 C C 1.094 176.036 174.990 -0.079 0.000 1.387 2360 C CA 0.528 59.467 59.018 -0.132 0.000 2.196 2360 C CB 0.317 27.986 27.740 -0.119 0.000 2.473 2360 C HN 0.808 nan 8.230 nan 0.000 0.757 2361 Q N -0.243 119.501 119.800 -0.094 0.000 1.870 2361 Q HA 0.251 4.591 4.340 0.000 0.000 0.182 2361 Q C -0.061 175.901 176.000 -0.064 0.000 0.779 2361 Q CA 0.473 56.235 55.803 -0.068 0.000 0.912 2361 Q CB 0.733 29.428 28.738 -0.072 0.000 1.234 2361 Q HN 1.091 nan 8.270 nan 0.000 0.404 2362 G N -0.059 108.694 108.800 -0.078 0.000 2.313 2362 G HA2 0.227 4.187 3.960 0.000 0.000 0.296 2362 G HA3 0.227 4.187 3.960 0.000 0.000 0.296 2362 G C -0.933 173.898 174.900 -0.115 0.000 1.356 2362 G CA -0.422 44.636 45.100 -0.071 0.000 0.833 2362 G HN -0.080 nan 8.290 nan 0.000 0.552 2363 D N -0.256 120.088 120.400 -0.094 0.000 2.417 2363 D HA 0.061 4.701 4.640 0.000 0.000 0.207 2363 D C 0.371 176.570 176.300 -0.168 0.000 1.075 2363 D CA -0.097 53.825 54.000 -0.131 0.000 0.851 2363 D CB 0.287 41.065 40.800 -0.037 0.000 0.976 2363 D HN 0.254 nan 8.370 nan 0.000 0.505 2364 N N 0.994 119.638 118.700 -0.093 0.000 2.482 2364 N HA 0.072 4.812 4.740 0.000 0.000 0.260 2364 N C -0.561 174.907 175.510 -0.071 0.000 1.236 2364 N CA 0.197 53.249 53.050 0.002 0.000 0.938 2364 N CB 0.467 38.972 38.487 0.030 0.000 1.128 2364 N HN 0.033 nan 8.380 nan 0.000 0.448 2365 Y N -0.086 120.213 120.300 -0.001 0.000 2.377 2365 Y HA 0.203 4.753 4.550 0.000 0.000 0.339 2365 Y C 0.624 176.550 175.900 0.043 0.000 1.011 2365 Y CA -0.878 57.236 58.100 0.022 0.000 1.093 2365 Y CB 1.131 39.627 38.460 0.060 0.000 1.201 2365 Y HN 0.381 nan 8.280 nan 0.000 0.455 2366 Q N 3.161 123.082 119.800 0.201 0.000 2.296 2366 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 2366 Q C -0.603 175.493 176.000 0.160 0.000 0.981 2366 Q CA -0.182 55.710 55.803 0.148 0.000 0.905 2366 Q CB 0.589 29.402 28.738 0.126 0.000 1.186 2366 Q HN 0.551 nan 8.270 nan 0.000 0.399 2367 K N 1.518 121.987 120.400 0.116 0.000 2.132 2367 K HA 0.491 4.811 4.320 0.000 0.000 0.240 2367 K C -0.200 176.455 176.600 0.091 0.000 1.036 2367 K CA 0.158 56.502 56.287 0.094 0.000 0.888 2367 K CB 0.625 33.164 32.500 0.066 0.000 1.071 2367 K HN 0.798 nan 8.250 nan 0.000 0.502 2368 G N 1.842 110.687 108.800 0.075 0.000 2.866 2368 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 2368 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 2368 G C -0.535 174.395 174.900 0.050 0.000 1.476 2368 G CA -0.603 44.539 45.100 0.069 0.000 1.048 2368 G HN 0.478 nan 8.290 nan 0.000 0.542 2369 I N 0.860 121.457 120.570 0.045 0.000 2.720 2369 I HA 0.624 4.794 4.170 0.000 0.000 0.287 2369 I C -2.259 173.876 176.117 0.031 0.000 1.090 2369 I CA -2.642 58.679 61.300 0.033 0.000 1.384 2369 I CB 0.001 38.019 38.000 0.029 0.000 1.420 2369 I HN 0.130 nan 8.210 nan 0.000 0.575 2370 P HA 0.192 nan 4.420 nan 0.000 0.280 2370 P C 0.496 177.807 177.300 0.018 0.000 1.300 2370 P CA -0.372 62.741 63.100 0.021 0.000 0.785 2370 P CB 1.413 33.123 31.700 0.016 0.000 0.874 2371 V N 2.754 122.681 119.914 0.020 0.000 2.407 2371 V HA -0.122 3.998 4.120 0.000 0.000 0.245 2371 V C 0.440 176.541 176.094 0.011 0.000 1.041 2371 V CA 1.186 63.495 62.300 0.015 0.000 1.040 2371 V CB -0.820 31.012 31.823 0.014 0.000 0.671 2371 V HN 0.736 nan 8.190 nan 0.000 0.455 2372 E N 1.482 121.690 120.200 0.014 0.000 2.298 2372 E HA -0.141 4.209 4.350 0.000 0.000 0.235 2372 E C 0.268 176.873 176.600 0.010 0.000 1.167 2372 E CA 0.953 57.360 56.400 0.011 0.000 0.708 2372 E CB -2.533 27.172 29.700 0.008 0.000 1.236 2372 E HN 0.942 nan 8.360 nan 0.000 0.386 2373 T N -3.692 110.870 114.554 0.013 0.000 2.671 2373 T HA 0.429 4.779 4.350 0.000 0.000 0.287 2373 T C -0.687 174.027 174.700 0.023 0.000 1.630 2373 T CA -0.287 61.820 62.100 0.011 0.000 1.001 2373 T CB 1.619 70.487 68.868 -0.000 0.000 1.970 2373 T HN -0.026 nan 8.240 nan 0.000 0.437 2391 R N 0.850 121.378 120.500 0.046 0.000 2.867 2391 R HA 0.664 5.004 4.340 0.000 0.000 0.227 2391 R C -1.337 175.014 176.300 0.086 0.000 1.372 2391 R CA -0.573 55.603 56.100 0.126 0.000 1.083 2391 R CB 0.079 30.458 30.300 0.132 0.000 1.596 2391 R HN 0.170 nan 8.270 nan 0.000 0.522 2392 Y N 0.201 120.519 120.300 0.029 0.000 2.341 2392 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 2392 Y C 0.547 176.470 175.900 0.038 0.000 1.014 2392 Y CA -0.941 57.178 58.100 0.032 0.000 1.111 2392 Y CB 1.372 39.849 38.460 0.028 0.000 1.194 2392 Y HN 0.483 nan 8.280 nan 0.000 0.462 2393 I N 1.815 122.483 120.570 0.163 0.000 2.797 2393 I HA 0.683 4.853 4.170 0.000 0.000 0.307 2393 I C -2.282 173.913 176.117 0.129 0.000 1.033 2393 I CA -2.607 58.770 61.300 0.129 0.000 1.071 2393 I CB 1.369 39.430 38.000 0.101 0.000 1.255 2393 I HN 0.363 nan 8.210 nan 0.000 0.445 2394 P HA -0.044 nan 4.420 nan 0.000 0.266 2394 P C -0.189 177.183 177.300 0.120 0.000 1.186 2394 P CA 0.275 63.442 63.100 0.111 0.000 0.767 2394 P CB 0.803 32.565 31.700 0.103 0.000 0.820 2395 D N 0.898 121.368 120.400 0.117 0.000 2.264 2395 D HA -0.124 4.516 4.640 0.000 0.000 0.208 2395 D C 0.532 176.933 176.300 0.169 0.000 0.966 2395 D CA 1.144 55.218 54.000 0.124 0.000 0.864 2395 D CB 0.208 41.072 40.800 0.106 0.000 0.933 2395 D HN 0.484 nan 8.370 nan 0.000 0.499 2396 E N -0.195 120.117 120.200 0.187 0.000 2.939 2396 E HA 0.399 4.749 4.350 0.000 0.000 0.215 2396 E C -0.546 176.253 176.600 0.333 0.000 1.025 2396 E CA -0.453 56.117 56.400 0.285 0.000 1.259 2396 E CB 1.171 30.973 29.700 0.169 0.000 1.228 2396 E HN 0.194 nan 8.360 nan 0.000 0.443 2397 A N 1.314 124.291 122.820 0.261 0.000 2.242 2397 A HA 0.348 4.668 4.320 0.000 0.000 0.304 2397 A C -0.158 177.556 177.584 0.217 0.000 1.100 2397 A CA -0.487 51.691 52.037 0.234 0.000 0.860 2397 A CB 0.393 19.496 19.000 0.171 0.000 1.168 2397 A HN 0.395 nan 8.150 nan 0.000 0.503 2398 D N -1.085 119.448 120.400 0.221 0.000 3.508 2398 D HA -0.164 4.476 4.640 0.000 0.000 0.232 2398 D C -1.331 174.993 176.300 0.041 0.000 1.131 2398 D CA 1.295 55.374 54.000 0.131 0.000 1.040 2398 D CB -1.050 39.710 40.800 -0.067 0.000 0.879 2398 D HN 0.337 nan 8.370 nan 0.000 0.407 2399 F N 1.137 121.184 119.950 0.162 0.000 2.689 2399 F HA 0.335 4.862 4.527 0.000 0.000 0.332 2399 F C -0.677 175.233 175.800 0.184 0.000 1.209 2399 F CA -0.963 57.131 58.000 0.156 0.000 1.028 2399 F CB 1.466 40.544 39.000 0.129 0.000 1.291 2399 F HN 0.129 nan 8.300 nan 0.000 0.500 2400 L N 6.071 127.516 121.223 0.370 0.000 2.307 2400 L HA 0.761 5.101 4.340 0.000 0.000 0.284 2400 L C -1.801 175.210 176.870 0.235 0.000 1.023 2400 L CA -0.813 54.191 54.840 0.273 0.000 0.810 2400 L CB 1.436 43.576 42.059 0.135 0.000 1.231 2400 L HN 0.484 nan 8.230 nan 0.000 0.423 2401 L N 5.347 126.699 121.223 0.214 0.000 2.427 2401 L HA 0.718 5.058 4.340 0.000 0.000 0.264 2401 L C -0.139 176.833 176.870 0.170 0.000 0.989 2401 L CA -0.163 54.773 54.840 0.160 0.000 0.865 2401 L CB 1.208 43.328 42.059 0.102 0.000 1.209 2401 L HN 0.708 nan 8.230 nan 0.000 0.430 2402 G N 5.548 114.473 108.800 0.208 0.000 2.333 2402 G HA2 0.486 4.446 3.960 0.000 0.000 0.290 2402 G HA3 0.486 4.446 3.960 0.000 0.000 0.290 2402 G C -0.310 174.757 174.900 0.278 0.000 1.150 2402 G CA -0.518 44.835 45.100 0.421 0.000 0.895 2402 G HN 0.414 nan 8.290 nan 0.000 0.444 2403 M N 2.790 122.403 119.600 0.022 0.000 2.149 2403 M HA 0.284 4.764 4.480 0.000 0.000 0.342 2403 M C 1.310 177.290 176.300 -0.533 0.000 1.068 2403 M CA -1.035 54.184 55.300 -0.136 0.000 0.991 2403 M CB 1.515 34.069 32.600 -0.078 0.000 1.596 2403 M HN 0.582 nan 8.290 nan 0.000 0.439 2404 A N 2.998 125.476 122.820 -0.570 0.000 2.131 2404 A HA -0.016 4.304 4.320 0.000 0.000 0.220 2404 A C 1.059 178.413 177.584 -0.384 0.000 1.158 2404 A CA 1.975 53.572 52.037 -0.733 0.000 0.665 2404 A CB -0.169 18.740 19.000 -0.152 0.000 0.795 2404 A HN 0.803 nan 8.150 nan 0.000 0.460 2405 T N -2.909 111.495 114.554 -0.249 0.000 2.786 2405 T HA 0.427 4.777 4.350 0.000 0.000 0.316 2405 T C -0.194 174.448 174.700 -0.095 0.000 1.503 2405 T CA -0.093 61.923 62.100 -0.139 0.000 1.019 2405 T CB 0.585 69.377 68.868 -0.126 0.000 1.415 2405 T HN 1.017 nan 8.240 nan 0.000 0.496 2406 V N 1.899 121.780 119.914 -0.055 0.000 3.611 2406 V HA 0.455 4.575 4.120 0.000 0.000 0.296 2406 V C 0.758 176.825 176.094 -0.045 0.000 1.091 2406 V CA -0.547 61.731 62.300 -0.035 0.000 1.103 2406 V CB 0.055 31.872 31.823 -0.011 0.000 1.157 2406 V HN 1.017 nan 8.190 nan 0.000 0.471 2407 N N 1.216 119.895 118.700 -0.035 0.000 2.530 2407 N HA 0.191 4.931 4.740 0.000 0.000 0.277 2407 N C 0.505 175.993 175.510 -0.036 0.000 1.168 2407 N CA 0.310 53.337 53.050 -0.039 0.000 0.979 2407 N CB 0.188 38.655 38.487 -0.033 0.000 1.141 2407 N HN 0.932 nan 8.380 nan 0.000 0.459 2408 N N -0.446 118.228 118.700 -0.043 0.000 2.967 2408 N HA -0.175 4.565 4.740 0.000 0.000 0.212 2408 N C -0.921 174.552 175.510 -0.060 0.000 0.884 2408 N CA 0.708 53.734 53.050 -0.041 0.000 1.030 2408 N CB -1.198 37.276 38.487 -0.022 0.000 1.018 2408 N HN 0.385 nan 8.380 nan 0.000 0.596 2409 C N 0.992 120.246 119.300 -0.077 0.000 2.401 2409 C HA 0.715 5.175 4.460 0.000 0.000 0.356 2409 C C 1.183 176.054 174.990 -0.199 0.000 1.192 2409 C CA -0.971 57.978 59.018 -0.115 0.000 2.028 2409 C CB 1.631 29.333 27.740 -0.065 0.000 2.344 2409 C HN 0.188 nan 8.230 nan 0.000 0.525 2410 V N 0.648 120.367 119.914 -0.325 0.000 2.785 2410 V HA 0.675 4.795 4.120 0.000 0.000 0.300 2410 V C 0.172 175.951 176.094 -0.525 0.000 1.062 2410 V CA -0.081 61.939 62.300 -0.467 0.000 1.029 2410 V CB 1.346 32.740 31.823 -0.715 0.000 1.024 2410 V HN 0.895 nan 8.190 nan 0.000 0.477 2411 S N 1.917 117.309 115.700 -0.513 0.000 2.651 2411 S HA 0.708 5.178 4.470 0.000 0.000 0.291 2411 S C -1.184 172.975 174.600 -0.735 0.000 1.141 2411 S CA -0.477 57.437 58.200 -0.477 0.000 1.027 2411 S CB 0.910 63.946 63.200 -0.273 0.000 1.043 2411 S HN 0.640 nan 8.310 nan 0.000 0.530 2412 Y N 1.801 121.705 120.300 -0.660 0.000 2.352 2412 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 2412 Y C 0.503 175.985 175.900 -0.696 0.000 0.992 2412 Y CA -0.631 56.924 58.100 -0.909 0.000 1.100 2412 Y CB 1.427 38.684 38.460 -2.005 0.000 1.192 2412 Y HN 0.622 nan 8.280 nan 0.000 0.458 2413 R N 2.963 123.335 120.500 -0.213 0.000 2.561 2413 R HA 0.423 4.763 4.340 0.000 0.000 0.297 2413 R C -1.563 174.764 176.300 0.046 0.000 0.969 2413 R CA -0.733 55.326 56.100 -0.067 0.000 0.879 2413 R CB 1.086 31.342 30.300 -0.072 0.000 1.178 2413 R HN 0.823 nan 8.270 nan 0.000 0.445 2414 N N 4.902 123.680 118.700 0.129 0.000 2.408 2414 N HA 0.313 5.053 4.740 0.000 0.000 0.280 2414 N C -1.633 173.938 175.510 0.101 0.000 1.002 2414 N CA -1.922 51.220 53.050 0.154 0.000 0.907 2414 N CB 1.688 40.310 38.487 0.226 0.000 1.161 2414 N HN 0.315 nan 8.380 nan 0.000 0.488 2415 P HA -0.193 nan 4.420 nan 0.000 0.216 2415 P C 0.523 177.876 177.300 0.089 0.000 1.150 2415 P CA 1.257 64.411 63.100 0.089 0.000 0.843 2415 P CB 0.248 31.996 31.700 0.079 0.000 0.787 2416 A N -0.069 122.793 122.820 0.070 0.000 1.878 2416 A HA -0.063 4.257 4.320 0.000 0.000 0.213 2416 A C 2.129 179.729 177.584 0.027 0.000 1.192 2416 A CA 1.150 53.219 52.037 0.053 0.000 0.619 2416 A CB -0.692 18.333 19.000 0.042 0.000 0.837 2416 A HN 0.160 nan 8.150 nan 0.000 0.446 2417 E N -1.664 118.553 120.200 0.028 0.000 2.132 2417 E HA 0.418 4.768 4.350 0.000 0.000 0.193 2417 E C 0.947 177.541 176.600 -0.009 0.000 0.951 2417 E CA 0.427 56.829 56.400 0.003 0.000 0.843 2417 E CB 0.298 30.004 29.700 0.009 0.000 0.807 2417 E HN 0.627 nan 8.360 nan 0.000 0.467 2418 G N 0.441 109.264 108.800 0.038 0.000 2.362 2418 G HA2 0.004 3.964 3.960 0.000 0.000 0.288 2418 G HA3 0.004 3.964 3.960 0.000 0.000 0.288 2418 G C -0.684 174.290 174.900 0.123 0.000 1.305 2418 G CA -0.489 44.630 45.100 0.032 0.000 0.910 2418 G HN 0.120 nan 8.290 nan 0.000 0.518 2419 T N -1.393 113.225 114.554 0.106 0.000 2.909 2419 T HA 0.433 4.783 4.350 0.000 0.000 0.289 2419 T C 1.136 176.019 174.700 0.305 0.000 1.005 2419 T CA 0.388 62.580 62.100 0.154 0.000 1.084 2419 T CB 1.015 69.927 68.868 0.075 0.000 0.975 2419 T HN 0.611 nan 8.240 nan 0.000 0.509 2420 W N 0.803 122.156 121.300 0.088 0.000 2.332 2420 W HA -0.062 4.598 4.660 0.000 0.000 0.321 2420 W C 2.195 178.779 176.519 0.107 0.000 1.219 2420 W CA 0.785 58.180 57.345 0.084 0.000 1.277 2420 W CB -1.820 27.709 29.460 0.116 0.000 1.161 2420 W HN 0.915 nan 8.180 nan 0.000 0.476 2421 Y N 0.964 121.411 120.300 0.246 0.000 2.070 2421 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 2421 Y C 2.389 178.316 175.900 0.046 0.000 1.148 2421 Y CA 1.773 59.952 58.100 0.130 0.000 1.125 2421 Y CB -0.985 37.534 38.460 0.100 0.000 0.975 2421 Y HN -0.233 nan 8.280 nan 0.000 0.492 2422 I N 0.547 121.055 120.570 -0.103 0.000 2.264 2422 I HA -0.319 3.851 4.170 0.000 0.000 0.248 2422 I C 2.278 178.261 176.117 -0.223 0.000 1.111 2422 I CA 1.548 62.687 61.300 -0.267 0.000 1.382 2422 I CB -1.255 36.688 38.000 -0.096 0.000 1.060 2422 I HN 0.432 nan 8.210 nan 0.000 0.418 2423 Q N 0.137 119.884 119.800 -0.089 0.000 2.079 2423 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 2423 Q C 2.434 178.368 176.000 -0.110 0.000 0.974 2423 Q CA 1.433 57.186 55.803 -0.082 0.000 0.840 2423 Q CB -0.218 28.514 28.738 -0.010 0.000 0.898 2423 Q HN 0.442 nan 8.270 nan 0.000 0.430 2424 S N 1.481 117.135 115.700 -0.078 0.000 2.387 2424 S HA -0.101 4.369 4.470 0.000 0.000 0.226 2424 S C 1.877 176.386 174.600 -0.152 0.000 1.026 2424 S CA 0.565 58.719 58.200 -0.076 0.000 0.972 2424 S CB -0.220 62.988 63.200 0.013 0.000 0.814 2424 S HN 0.242 nan 8.310 nan 0.000 0.477 2425 L N 0.863 121.912 121.223 -0.291 0.000 2.353 2425 L HA -0.044 4.296 4.340 0.000 0.000 0.220 2425 L C 1.685 178.347 176.870 -0.347 0.000 1.133 2425 L CA 1.386 55.982 54.840 -0.406 0.000 0.798 2425 L CB -0.558 41.024 42.059 -0.796 0.000 0.922 2425 L HN 0.331 nan 8.230 nan 0.000 0.445 2426 C N -2.059 117.063 119.300 -0.297 0.000 2.480 2426 C HA 0.029 4.489 4.460 0.000 0.000 0.304 2426 C C 2.445 177.313 174.990 -0.203 0.000 1.399 2426 C CA 0.242 59.087 59.018 -0.289 0.000 1.900 2426 C CB -0.359 27.214 27.740 -0.280 0.000 2.194 2426 C HN 0.589 nan 8.230 nan 0.000 0.550 2427 Q N 1.264 120.969 119.800 -0.158 0.000 2.368 2427 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 2427 Q C 1.617 177.557 176.000 -0.101 0.000 0.982 2427 Q CA 1.461 57.193 55.803 -0.119 0.000 0.884 2427 Q CB 0.088 28.765 28.738 -0.102 0.000 0.933 2427 Q HN 0.660 nan 8.270 nan 0.000 0.460 2428 S N -0.468 115.170 115.700 -0.104 0.000 2.514 2428 S HA 0.120 4.590 4.470 0.000 0.000 0.223 2428 S C 1.619 176.181 174.600 -0.064 0.000 1.046 2428 S CA -0.316 57.843 58.200 -0.069 0.000 0.914 2428 S CB 0.278 63.450 63.200 -0.047 0.000 0.807 2428 S HN 0.292 nan 8.310 nan 0.000 0.497 2429 L N 2.256 123.415 121.223 -0.107 0.000 2.084 2429 L HA 0.078 4.418 4.340 0.000 0.000 0.202 2429 L C 2.636 179.447 176.870 -0.099 0.000 1.074 2429 L CA 0.972 55.756 54.840 -0.093 0.000 0.757 2429 L CB -0.234 41.713 42.059 -0.185 0.000 0.918 2429 L HN 0.276 nan 8.230 nan 0.000 0.444 2430 R N -0.420 119.984 120.500 -0.160 0.000 2.303 2430 R HA -0.190 4.150 4.340 0.000 0.000 0.225 2430 R C 1.693 177.945 176.300 -0.079 0.000 1.114 2430 R CA 1.387 57.402 56.100 -0.142 0.000 1.007 2430 R CB -0.224 29.975 30.300 -0.168 0.000 0.861 2430 R HN 0.362 nan 8.270 nan 0.000 0.471 2431 E N 1.331 121.493 120.200 -0.063 0.000 2.290 2431 E HA 0.027 4.377 4.350 0.000 0.000 0.199 2431 E C 1.428 178.018 176.600 -0.017 0.000 0.912 2431 E CA 0.239 56.615 56.400 -0.039 0.000 0.924 2431 E CB 0.180 29.854 29.700 -0.044 0.000 0.901 2431 E HN 0.316 nan 8.360 nan 0.000 0.487 2432 R N -0.375 120.119 120.500 -0.009 0.000 2.310 2432 R HA 0.129 4.469 4.340 0.000 0.000 0.202 2432 R C 1.956 178.273 176.300 0.028 0.000 0.933 2432 R CA 0.153 56.258 56.100 0.008 0.000 1.054 2432 R CB -0.074 30.233 30.300 0.011 0.000 0.985 2432 R HN 0.179 nan 8.270 nan 0.000 0.489 2433 C N 0.114 119.440 119.300 0.042 0.000 2.467 2433 C HA 0.076 4.536 4.460 0.000 0.000 0.279 2433 C C -0.695 174.337 174.990 0.069 0.000 1.347 2433 C CA -0.017 59.053 59.018 0.088 0.000 1.748 2433 C CB -0.494 27.325 27.740 0.132 0.000 1.977 2433 C HN 0.319 nan 8.230 nan 0.000 0.501 2434 P HA -0.083 nan 4.420 nan 0.000 0.214 2434 P C 1.036 178.353 177.300 0.029 0.000 1.162 2434 P CA 1.264 64.385 63.100 0.035 0.000 0.879 2434 P CB -0.138 31.573 31.700 0.018 0.000 0.786 2435 R N -0.405 120.107 120.500 0.020 0.000 2.386 2435 R HA 0.212 4.552 4.340 0.000 0.000 0.216 2435 R C 0.656 176.964 176.300 0.013 0.000 1.119 2435 R CA 0.419 56.528 56.100 0.013 0.000 1.158 2435 R CB -1.136 29.168 30.300 0.008 0.000 1.057 2435 R HN 0.132 nan 8.270 nan 0.000 0.489 2436 G N 2.152 110.965 108.800 0.021 0.000 2.352 2436 G HA2 -0.239 3.721 3.960 0.000 0.000 0.283 2436 G HA3 -0.239 3.721 3.960 0.000 0.000 0.283 2436 G C -1.016 173.882 174.900 -0.004 0.000 0.946 2436 G CA 0.152 45.261 45.100 0.014 0.000 1.317 2436 G HN 0.300 nan 8.290 nan 0.000 0.478 2437 D N 0.791 121.189 120.400 -0.004 0.000 2.362 2437 D HA 0.364 5.004 4.640 0.000 0.000 0.247 2437 D C 0.621 176.891 176.300 -0.049 0.000 1.050 2437 D CA -0.421 53.567 54.000 -0.020 0.000 0.839 2437 D CB 1.389 42.186 40.800 -0.005 0.000 1.283 2437 D HN 0.479 nan 8.370 nan 0.000 0.477 2438 D N 1.298 121.653 120.400 -0.076 0.000 2.362 2438 D HA -0.069 4.571 4.640 0.000 0.000 0.238 2438 D C 1.261 177.502 176.300 -0.099 0.000 1.212 2438 D CA -0.461 53.463 54.000 -0.126 0.000 0.902 2438 D CB 1.504 42.224 40.800 -0.133 0.000 1.180 2438 D HN 0.074 nan 8.370 nan 0.000 0.445 2439 I N 0.462 120.953 120.570 -0.132 0.000 2.286 2439 I HA -0.232 3.938 4.170 0.000 0.000 0.248 2439 I C 2.318 178.436 176.117 0.003 0.000 1.115 2439 I CA 0.568 61.856 61.300 -0.020 0.000 1.392 2439 I CB -0.962 37.054 38.000 0.027 0.000 1.065 2439 I HN 0.370 nan 8.210 nan 0.000 0.418 2440 L N 0.561 121.735 121.223 -0.083 0.000 2.131 2440 L HA -0.178 4.162 4.340 0.000 0.000 0.210 2440 L C 2.498 179.348 176.870 -0.033 0.000 1.092 2440 L CA 1.841 56.615 54.840 -0.110 0.000 0.759 2440 L CB -1.100 40.781 42.059 -0.297 0.000 0.903 2440 L HN 0.201 nan 8.230 nan 0.000 0.435 2441 T N -0.827 113.709 114.554 -0.031 0.000 2.812 2441 T HA -0.057 4.293 4.350 0.000 0.000 0.264 2441 T C 1.978 176.698 174.700 0.033 0.000 1.042 2441 T CA 1.261 63.361 62.100 -0.000 0.000 1.140 2441 T CB -0.090 68.772 68.868 -0.011 0.000 0.870 2441 T HN 0.218 nan 8.240 nan 0.000 0.445 2442 I N 1.001 121.593 120.570 0.038 0.000 2.179 2442 I HA -0.113 4.057 4.170 0.000 0.000 0.242 2442 I C 2.183 178.355 176.117 0.091 0.000 1.088 2442 I CA 1.213 62.548 61.300 0.058 0.000 1.357 2442 I CB -0.446 37.590 38.000 0.060 0.000 1.051 2442 I HN 0.187 nan 8.210 nan 0.000 0.409 2443 L N 0.146 121.442 121.223 0.121 0.000 2.265 2443 L HA -0.182 4.158 4.340 0.000 0.000 0.215 2443 L C 2.539 179.506 176.870 0.162 0.000 1.117 2443 L CA 1.161 56.108 54.840 0.177 0.000 0.782 2443 L CB -0.956 41.236 42.059 0.223 0.000 0.914 2443 L HN 0.310 nan 8.230 nan 0.000 0.441 2444 T N -0.829 113.798 114.554 0.122 0.000 2.701 2444 T HA -0.228 4.122 4.350 0.000 0.000 0.263 2444 T C 1.791 176.576 174.700 0.142 0.000 1.040 2444 T CA 1.498 63.667 62.100 0.115 0.000 1.147 2444 T CB -0.071 68.844 68.868 0.079 0.000 0.865 2444 T HN 0.395 nan 8.240 nan 0.000 0.426 2445 E N 0.661 120.944 120.200 0.139 0.000 2.058 2445 E HA -0.153 4.197 4.350 0.000 0.000 0.194 2445 E C 2.235 178.946 176.600 0.186 0.000 0.997 2445 E CA 1.290 57.798 56.400 0.180 0.000 0.801 2445 E CB -0.171 29.599 29.700 0.116 0.000 0.746 2445 E HN 0.251 nan 8.360 nan 0.000 0.450 2446 V N 1.778 121.781 119.914 0.148 0.000 2.380 2446 V HA -0.324 3.796 4.120 0.000 0.000 0.251 2446 V C 1.782 178.005 176.094 0.215 0.000 1.063 2446 V CA 2.348 64.744 62.300 0.161 0.000 1.055 2446 V CB -0.805 31.128 31.823 0.184 0.000 0.657 2446 V HN 0.365 nan 8.190 nan 0.000 0.455 2447 N N -1.760 117.071 118.700 0.219 0.000 2.459 2447 N HA -0.116 4.624 4.740 0.000 0.000 0.181 2447 N C 1.768 177.422 175.510 0.240 0.000 1.046 2447 N CA 0.841 54.016 53.050 0.207 0.000 0.904 2447 N CB -0.122 38.463 38.487 0.163 0.000 0.964 2447 N HN 0.686 nan 8.380 nan 0.000 0.444 2448 Y N 1.875 122.220 120.300 0.074 0.000 2.176 2448 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 2448 Y C 1.992 177.915 175.900 0.038 0.000 1.122 2448 Y CA 0.587 58.716 58.100 0.049 0.000 1.128 2448 Y CB 0.322 38.803 38.460 0.034 0.000 1.005 2448 Y HN -0.022 nan 8.280 nan 0.000 0.509 2449 E N 0.612 120.859 120.200 0.078 0.000 2.013 2449 E HA -0.221 4.129 4.350 0.000 0.000 0.202 2449 E C 2.249 178.853 176.600 0.007 0.000 1.018 2449 E CA 1.486 57.842 56.400 -0.074 0.000 0.834 2449 E CB -1.099 28.562 29.700 -0.066 0.000 0.770 2449 E HN 0.354 nan 8.360 nan 0.000 0.459 2450 V N 2.302 122.284 119.914 0.112 0.000 2.527 2450 V HA -0.281 3.839 4.120 0.000 0.000 0.255 2450 V C 2.504 178.712 176.094 0.191 0.000 1.081 2450 V CA 2.079 64.499 62.300 0.200 0.000 1.092 2450 V CB -1.017 31.006 31.823 0.332 0.000 0.673 2450 V HN 0.320 nan 8.190 nan 0.000 0.470 2451 S N 0.120 115.926 115.700 0.176 0.000 2.387 2451 S HA -0.147 4.323 4.470 0.000 0.000 0.226 2451 S C 1.786 176.453 174.600 0.111 0.000 1.026 2451 S CA 1.226 59.528 58.200 0.169 0.000 0.972 2451 S CB -0.435 62.877 63.200 0.187 0.000 0.814 2451 S HN 0.615 nan 8.310 nan 0.000 0.477 2452 N N 1.442 120.179 118.700 0.062 0.000 2.207 2452 N HA 0.078 4.818 4.740 0.000 0.000 0.182 2452 N C 0.289 175.726 175.510 -0.122 0.000 1.020 2452 N CA 0.681 53.721 53.050 -0.017 0.000 0.858 2452 N CB -0.381 38.063 38.487 -0.072 0.000 0.991 2452 N HN 0.280 nan 8.380 nan 0.000 0.427 2453 K N 2.303 122.563 120.400 -0.234 0.000 2.530 2453 K HA -0.085 4.236 4.320 0.000 0.000 0.280 2453 K C -0.475 175.856 176.600 -0.448 0.000 1.004 2453 K CA 0.740 56.699 56.287 -0.547 0.000 1.071 2453 K CB 0.050 31.957 32.500 -0.989 0.000 0.876 2453 K HN 0.149 nan 8.250 nan 0.000 0.487 2454 D N 1.437 121.583 120.400 -0.423 0.000 2.879 2454 D HA 0.056 4.696 4.640 0.000 0.000 0.236 2454 D C -1.193 175.033 176.300 -0.123 0.000 1.171 2454 D CA -0.638 53.266 54.000 -0.162 0.000 0.868 2454 D CB 1.236 41.988 40.800 -0.080 0.000 1.598 2454 D HN 0.332 nan 8.370 nan 0.000 0.497 2455 D N 2.894 123.298 120.400 0.007 0.000 2.498 2455 D HA 0.030 4.670 4.640 0.000 0.000 0.229 2455 D C 1.118 177.419 176.300 0.003 0.000 1.188 2455 D CA -0.046 53.940 54.000 -0.024 0.000 1.028 2455 D CB 0.443 41.172 40.800 -0.118 0.000 1.087 2455 D HN 0.154 nan 8.370 nan 0.000 0.510 2456 K N 2.659 123.049 120.400 -0.015 0.000 2.207 2456 K HA -0.270 4.050 4.320 0.000 0.000 0.208 2456 K C 1.488 178.091 176.600 0.006 0.000 1.046 2456 K CA 1.171 57.451 56.287 -0.011 0.000 0.929 2456 K CB -0.138 32.351 32.500 -0.018 0.000 0.720 2456 K HN 0.473 nan 8.250 nan 0.000 0.463 2457 K N 1.118 121.532 120.400 0.023 0.000 2.004 2457 K HA -0.080 4.240 4.320 0.000 0.000 0.217 2457 K C 1.254 177.864 176.600 0.018 0.000 1.026 2457 K CA 0.725 57.030 56.287 0.029 0.000 0.979 2457 K CB -0.142 32.392 32.500 0.055 0.000 0.818 2457 K HN -0.083 nan 8.250 nan 0.000 0.447 2458 N N 1.902 120.620 118.700 0.030 0.000 3.115 2458 N HA -0.039 4.701 4.740 0.000 0.000 0.305 2458 N C -0.346 175.153 175.510 -0.018 0.000 1.305 2458 N CA 0.326 53.352 53.050 -0.039 0.000 1.154 2458 N CB -0.730 37.679 38.487 -0.130 0.000 1.454 2458 N HN 0.457 nan 8.380 nan 0.000 0.551 2459 M N -2.118 117.487 119.600 0.010 0.000 2.199 2459 M HA -0.209 4.271 4.480 0.000 0.000 0.197 2459 M C 0.317 176.673 176.300 0.092 0.000 0.295 2459 M CA 1.079 56.398 55.300 0.032 0.000 0.384 2459 M CB -2.171 30.433 32.600 0.008 0.000 1.159 2459 M HN 0.055 nan 8.290 nan 0.000 0.932 2460 G N 0.653 109.549 108.800 0.161 0.000 2.503 2460 G HA2 0.610 4.570 3.960 0.000 0.000 0.257 2460 G HA3 0.610 4.570 3.960 0.000 0.000 0.257 2460 G C -0.173 174.901 174.900 0.289 0.000 1.214 2460 G CA -0.745 44.546 45.100 0.319 0.000 0.839 2460 G HN 0.305 nan 8.290 nan 0.000 0.559 2461 K N 0.318 120.937 120.400 0.366 0.000 2.468 2461 K HA 0.344 4.664 4.320 0.000 0.000 0.252 2461 K C -0.629 176.207 176.600 0.394 0.000 0.932 2461 K CA -0.594 55.895 56.287 0.336 0.000 0.794 2461 K CB 2.525 35.153 32.500 0.213 0.000 1.241 2461 K HN 0.722 nan 8.250 nan 0.000 0.428 2462 Q N 1.748 121.824 119.800 0.460 0.000 2.297 2462 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 2462 Q C -1.168 174.982 176.000 0.250 0.000 1.045 2462 Q CA -0.761 55.252 55.803 0.349 0.000 0.861 2462 Q CB 1.386 30.393 28.738 0.448 0.000 1.344 2462 Q HN 0.441 nan 8.270 nan 0.000 0.452 2463 M N 3.669 123.359 119.600 0.150 0.000 2.299 2463 M HA 0.410 4.890 4.480 0.000 0.000 0.210 2463 M C -2.702 173.628 176.300 0.051 0.000 0.981 2463 M CA -1.517 53.852 55.300 0.115 0.000 1.014 2463 M CB 1.583 34.240 32.600 0.096 0.000 2.651 2463 M HN 0.340 nan 8.290 nan 0.000 0.426 2464 P HA 0.094 nan 4.420 nan 0.000 0.272 2464 P C -1.466 175.827 177.300 -0.012 0.000 1.243 2464 P CA 0.071 63.127 63.100 -0.074 0.000 0.803 2464 P CB 0.389 32.060 31.700 -0.048 0.000 0.974 2465 Q N 0.657 120.438 119.800 -0.032 0.000 2.821 2465 Q HA 0.202 4.542 4.340 0.000 0.000 0.217 2465 Q C -2.920 173.111 176.000 0.052 0.000 0.775 2465 Q CA -1.356 54.464 55.803 0.028 0.000 0.930 2465 Q CB 1.286 30.031 28.738 0.011 0.000 1.511 2465 Q HN 0.256 nan 8.270 nan 0.000 0.457 2466 P HA 0.373 nan 4.420 nan 0.000 0.278 2466 P C -0.845 176.558 177.300 0.172 0.000 1.258 2466 P CA -0.131 63.077 63.100 0.180 0.000 0.811 2466 P CB 1.651 33.509 31.700 0.262 0.000 1.063 2467 T N 1.468 116.131 114.554 0.181 0.000 2.971 2467 T HA 0.598 4.948 4.350 0.000 0.000 0.304 2467 T C -0.756 174.074 174.700 0.218 0.000 1.038 2467 T CA -0.213 61.953 62.100 0.110 0.000 1.007 2467 T CB 0.493 69.371 68.868 0.017 0.000 1.055 2467 T HN 0.384 nan 8.240 nan 0.000 0.451 2468 F N -0.150 119.857 119.950 0.095 0.000 2.578 2468 F HA 0.736 5.263 4.527 0.000 0.000 0.311 2468 F C 0.471 176.349 175.800 0.130 0.000 1.094 2468 F CA -1.044 57.035 58.000 0.131 0.000 0.923 2468 F CB 1.623 40.702 39.000 0.131 0.000 1.230 2468 F HN 0.459 nan 8.300 nan 0.000 0.450 2469 T N 1.407 116.159 114.554 0.329 0.000 3.331 2469 T HA 0.425 4.775 4.350 0.000 0.000 0.282 2469 T C -0.034 174.877 174.700 0.352 0.000 1.010 2469 T CA -0.258 61.987 62.100 0.242 0.000 0.928 2469 T CB -0.687 68.311 68.868 0.217 0.000 1.154 2469 T HN 0.644 nan 8.240 nan 0.000 0.516 2470 L N 1.093 122.618 121.223 0.503 0.000 2.464 2470 L HA 0.467 4.807 4.340 0.000 0.000 0.264 2470 L C 1.801 178.870 176.870 0.332 0.000 1.199 2470 L CA -0.642 54.462 54.840 0.440 0.000 0.818 2470 L CB 0.645 42.940 42.059 0.394 0.000 1.102 2470 L HN 0.222 nan 8.230 nan 0.000 0.473 2471 R N 0.547 121.209 120.500 0.270 0.000 2.287 2471 R HA 0.190 4.530 4.340 0.000 0.000 0.197 2471 R C -0.355 175.877 176.300 -0.114 0.000 0.900 2471 R CA 0.255 56.416 56.100 0.102 0.000 1.052 2471 R CB 0.563 30.951 30.300 0.147 0.000 1.117 2471 R HN 0.579 nan 8.270 nan 0.000 0.568 2472 K N 0.687 120.812 120.400 -0.458 0.000 2.480 2472 K HA 0.381 4.701 4.320 0.000 0.000 0.258 2472 K C -0.888 175.350 176.600 -0.603 0.000 0.990 2472 K CA -1.160 54.785 56.287 -0.570 0.000 0.857 2472 K CB 1.536 33.620 32.500 -0.693 0.000 1.384 2472 K HN -0.377 nan 8.250 nan 0.000 0.446 2473 K N 1.620 121.804 120.400 -0.360 0.000 2.511 2473 K HA 0.000 4.320 4.320 0.000 0.000 0.280 2473 K C -0.245 176.216 176.600 -0.232 0.000 1.008 2473 K CA -0.070 56.065 56.287 -0.253 0.000 1.050 2473 K CB -0.012 32.383 32.500 -0.174 0.000 0.889 2473 K HN 0.519 nan 8.250 nan 0.000 0.484 2474 L N 4.196 125.342 121.223 -0.128 0.000 2.264 2474 L HA 0.408 4.748 4.340 0.000 0.000 0.289 2474 L C -0.804 175.890 176.870 -0.293 0.000 1.044 2474 L CA -0.375 54.438 54.840 -0.045 0.000 0.807 2474 L CB 1.402 43.473 42.059 0.020 0.000 1.192 2474 L HN 0.307 nan 8.230 nan 0.000 0.425 2475 V N 6.642 126.362 119.914 -0.323 0.000 2.851 2475 V HA 0.630 4.750 4.120 0.000 0.000 0.307 2475 V C -1.568 174.369 176.094 -0.263 0.000 1.129 2475 V CA -0.502 61.568 62.300 -0.384 0.000 0.932 2475 V CB 1.948 33.681 31.823 -0.151 0.000 1.024 2475 V HN 0.606 nan 8.190 nan 0.000 0.426 2476 F N 7.000 127.026 119.950 0.128 0.000 2.499 2476 F HA 0.839 5.366 4.527 0.000 0.000 0.333 2476 F C -2.422 173.444 175.800 0.110 0.000 1.138 2476 F CA -2.003 56.087 58.000 0.150 0.000 0.945 2476 F CB 1.583 40.751 39.000 0.280 0.000 1.181 2476 F HN 0.344 nan 8.300 nan 0.000 0.435 2477 P HA 0.551 nan 4.420 nan 0.000 0.283 2477 P C -0.794 176.575 177.300 0.114 0.000 1.278 2477 P CA -0.341 62.844 63.100 0.142 0.000 0.834 2477 P CB 2.360 34.100 31.700 0.067 0.000 1.150 2478 S N -0.517 115.247 115.700 0.107 0.000 3.939 2478 S HA 0.631 5.101 4.470 0.000 0.000 0.302 2478 S C -1.050 173.649 174.600 0.164 0.000 1.108 2478 S CA -0.525 57.786 58.200 0.186 0.000 1.225 2478 S CB 1.075 64.448 63.200 0.290 0.000 1.467 2478 S HN 0.466 nan 8.310 nan 0.000 0.735 2479 D N 0.000 120.541 120.400 0.236 0.000 6.856 2479 D HA 0.000 4.640 4.640 0.000 0.000 0.175 2479 D CA 0.000 54.081 54.000 0.136 0.000 0.868 2479 D CB 0.000 40.892 40.800 0.153 0.000 0.688 2479 D HN 0.000 nan 8.370 nan 0.000 0.683