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 3g81_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.598 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 L N 2.559 123.779 121.223 -0.004 0.000 2.043 207 L HA 0.155 4.496 4.340 0.002 0.000 0.212 207 L C 2.604 179.472 176.870 -0.004 0.000 1.075 207 L CA 2.417 57.254 54.840 -0.004 0.000 0.752 207 L CB -0.548 41.509 42.059 -0.004 0.000 0.891 207 L HN 0.557 nan 8.230 nan 0.000 0.432 208 R N -1.221 119.277 120.500 -0.003 0.000 2.189 208 R HA -0.194 4.147 4.340 0.002 0.000 0.223 208 R C 2.262 178.561 176.300 -0.003 0.000 1.092 208 R CA 1.488 57.586 56.100 -0.003 0.000 0.989 208 R CB -0.076 30.222 30.300 -0.002 0.000 0.876 208 R HN 0.604 nan 8.270 nan 0.000 0.457 209 Q N -0.056 119.742 119.800 -0.003 0.000 2.089 209 Q HA -0.125 4.216 4.340 0.002 0.000 0.195 209 Q C 1.880 177.877 176.000 -0.004 0.000 0.963 209 Q CA 1.055 56.856 55.803 -0.004 0.000 0.834 209 Q CB 0.202 28.938 28.738 -0.004 0.000 0.906 209 Q HN 0.400 nan 8.270 nan 0.000 0.452 210 Q N -0.434 119.363 119.800 -0.005 0.000 2.135 210 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 210 Q C 2.142 178.139 176.000 -0.005 0.000 0.981 210 Q CA 1.677 57.477 55.803 -0.006 0.000 0.856 210 Q CB 0.035 28.769 28.738 -0.006 0.000 0.902 210 Q HN 0.251 nan 8.270 nan 0.000 0.425 211 V N 1.119 121.031 119.914 -0.004 0.000 2.343 211 V HA -0.271 3.850 4.120 0.002 0.000 0.247 211 V C 2.191 178.284 176.094 -0.002 0.000 1.051 211 V CA 2.039 64.338 62.300 -0.003 0.000 1.036 211 V CB -0.515 31.306 31.823 -0.003 0.000 0.654 211 V HN 0.423 nan 8.190 nan 0.000 0.451 212 E N 0.151 120.351 120.200 -0.001 0.000 2.077 212 E HA -0.219 4.132 4.350 0.002 0.000 0.193 212 E C 2.233 178.833 176.600 0.000 0.000 0.989 212 E CA 1.359 57.759 56.400 0.000 0.000 0.800 212 E CB -0.174 29.526 29.700 -0.001 0.000 0.746 212 E HN 0.568 nan 8.360 nan 0.000 0.452 213 A N 1.058 123.877 122.820 -0.003 0.000 1.898 213 A HA -0.152 4.169 4.320 0.002 0.000 0.216 213 A C 2.136 179.718 177.584 -0.003 0.000 1.181 213 A CA 1.143 53.178 52.037 -0.005 0.000 0.620 213 A CB -0.671 18.324 19.000 -0.009 0.000 0.819 213 A HN 0.367 nan 8.150 nan 0.000 0.442 214 L N -0.185 121.037 121.223 -0.002 0.000 2.042 214 L HA -0.233 4.109 4.340 0.002 0.000 0.210 214 L C 2.537 179.410 176.870 0.005 0.000 1.076 214 L CA 2.305 57.145 54.840 -0.001 0.000 0.749 214 L CB -0.602 41.455 42.059 -0.004 0.000 0.893 214 L HN 0.508 nan 8.230 nan 0.000 0.432 215 Q N -1.000 118.803 119.800 0.006 0.000 2.061 215 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 215 Q C 2.124 178.136 176.000 0.020 0.000 0.984 215 Q CA 1.591 57.400 55.803 0.010 0.000 0.846 215 Q CB -0.638 28.105 28.738 0.008 0.000 0.902 215 Q HN 0.689 nan 8.270 nan 0.000 0.421 216 G N 0.434 109.245 108.800 0.018 0.000 2.440 216 G HA2 -0.310 3.652 3.960 0.002 0.000 0.218 216 G HA3 -0.310 3.652 3.960 0.002 0.000 0.218 216 G C 1.200 176.129 174.900 0.049 0.000 1.154 216 G CA 0.837 45.954 45.100 0.029 0.000 0.767 216 G HN 0.322 nan 8.290 nan 0.000 0.552 217 Q N -0.396 119.424 119.800 0.033 0.000 2.079 217 Q HA -0.031 4.310 4.340 0.002 0.000 0.200 217 Q C 2.859 178.908 176.000 0.081 0.000 0.974 217 Q CA 1.257 57.089 55.803 0.049 0.000 0.840 217 Q CB -0.158 28.590 28.738 0.016 0.000 0.898 217 Q HN 0.403 nan 8.270 nan 0.000 0.430 218 V N 0.946 120.888 119.914 0.046 0.000 2.358 218 V HA -0.236 3.885 4.120 0.002 0.000 0.246 218 V C 2.194 178.313 176.094 0.043 0.000 1.047 218 V CA 1.426 63.745 62.300 0.032 0.000 1.035 218 V CB -0.480 31.349 31.823 0.010 0.000 0.658 218 V HN 0.336 nan 8.190 nan 0.000 0.452 219 Q N -0.199 119.631 119.800 0.051 0.000 2.084 219 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 219 Q C 2.156 178.196 176.000 0.066 0.000 0.978 219 Q CA 2.294 58.127 55.803 0.050 0.000 0.844 219 Q CB -0.770 27.996 28.738 0.046 0.000 0.898 219 Q HN 0.878 nan 8.270 nan 0.000 0.426 220 H N 0.550 119.629 119.070 0.015 0.000 2.321 220 H HA -0.036 4.521 4.556 0.002 0.000 0.300 220 H C 2.006 177.353 175.328 0.032 0.000 1.087 220 H CA 1.537 57.597 56.048 0.020 0.000 1.319 220 H CB -0.215 29.554 29.762 0.012 0.000 1.379 220 H HN 0.121 nan 8.280 nan 0.000 0.501 221 L N 0.088 121.319 121.223 0.013 0.000 2.083 221 L HA -0.210 4.131 4.340 0.002 0.000 0.209 221 L C 2.677 179.539 176.870 -0.013 0.000 1.083 221 L CA 1.552 56.373 54.840 -0.032 0.000 0.752 221 L CB -0.444 41.625 42.059 0.017 0.000 0.899 221 L HN 0.482 nan 8.230 nan 0.000 0.433 222 Q N -0.535 119.272 119.800 0.011 0.000 2.084 222 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 222 Q C 2.407 178.441 176.000 0.056 0.000 0.978 222 Q CA 1.646 57.487 55.803 0.064 0.000 0.844 222 Q CB -0.231 28.534 28.738 0.045 0.000 0.898 222 Q HN 0.580 nan 8.270 nan 0.000 0.426 223 A N 0.935 123.739 122.820 -0.026 0.000 1.897 223 A HA -0.046 4.275 4.320 0.002 0.000 0.215 223 A C 2.272 179.813 177.584 -0.072 0.000 1.181 223 A CA 1.441 53.449 52.037 -0.048 0.000 0.620 223 A CB -0.673 18.288 19.000 -0.066 0.000 0.821 223 A HN 0.383 nan 8.150 nan 0.000 0.443 224 A N -1.253 121.464 122.820 -0.171 0.000 1.898 224 A HA 0.002 4.323 4.320 0.002 0.000 0.216 224 A C 2.027 179.635 177.584 0.041 0.000 1.181 224 A CA 1.545 53.504 52.037 -0.131 0.000 0.620 224 A CB -0.680 18.144 19.000 -0.294 0.000 0.819 224 A HN 0.647 nan 8.150 nan 0.000 0.442 225 F N 0.806 120.721 119.950 -0.059 0.000 2.146 225 F HA -0.101 4.427 4.527 0.002 0.000 0.298 225 F C 2.660 178.528 175.800 0.112 0.000 1.096 225 F CA 1.592 59.610 58.000 0.029 0.000 1.275 225 F CB -0.502 38.490 39.000 -0.013 0.000 1.008 225 F HN 0.231 nan 8.300 nan 0.000 0.480 226 S N -0.347 115.329 115.700 -0.040 0.000 2.368 226 S HA -0.281 4.190 4.470 0.002 0.000 0.225 226 S C 2.194 176.710 174.600 -0.140 0.000 1.030 226 S CA 1.599 59.718 58.200 -0.135 0.000 0.999 226 S CB -0.631 62.553 63.200 -0.027 0.000 0.844 226 S HN 0.697 nan 8.310 nan 0.000 0.459 227 Q N -0.876 118.883 119.800 -0.068 0.000 2.084 227 Q HA -0.204 4.138 4.340 0.002 0.000 0.202 227 Q C 2.012 177.976 176.000 -0.059 0.000 0.978 227 Q CA 1.864 57.633 55.803 -0.056 0.000 0.844 227 Q CB -0.422 28.302 28.738 -0.024 0.000 0.898 227 Q HN 0.842 nan 8.270 nan 0.000 0.426 228 Y N 0.921 121.123 120.300 -0.163 0.000 2.242 228 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 228 Y C 1.743 177.516 175.900 -0.213 0.000 1.137 228 Y CA 1.647 59.659 58.100 -0.148 0.000 1.181 228 Y CB -0.023 38.380 38.460 -0.095 0.000 0.989 228 Y HN -0.024 nan 8.280 nan 0.000 0.527 229 K N 0.585 120.705 120.400 -0.467 0.000 2.063 229 K HA -0.185 4.136 4.320 0.002 0.000 0.208 229 K C 2.058 178.435 176.600 -0.371 0.000 1.048 229 K CA 1.992 57.951 56.287 -0.547 0.000 0.928 229 K CB -0.162 32.048 32.500 -0.485 0.000 0.713 229 K HN 0.362 nan 8.250 nan 0.000 0.442 230 K N 0.581 120.831 120.400 -0.251 0.000 2.057 230 K HA -0.115 4.206 4.320 0.002 0.000 0.207 230 K C 2.121 178.644 176.600 -0.128 0.000 1.049 230 K CA 1.257 57.451 56.287 -0.154 0.000 0.931 230 K CB -0.177 32.249 32.500 -0.123 0.000 0.714 230 K HN -0.056 nan 8.250 nan 0.000 0.440 231 V N 1.655 121.465 119.914 -0.173 0.000 2.295 231 V HA -0.251 3.870 4.120 0.002 0.000 0.246 231 V C 2.404 178.419 176.094 -0.132 0.000 1.049 231 V CA 2.138 64.373 62.300 -0.109 0.000 1.024 231 V CB -0.451 31.307 31.823 -0.108 0.000 0.648 231 V HN 0.371 nan 8.190 nan 0.000 0.447 232 E N 0.730 120.720 120.200 -0.350 0.000 2.077 232 E HA -0.193 4.158 4.350 0.002 0.000 0.193 232 E C 1.944 178.448 176.600 -0.161 0.000 0.989 232 E CA 1.634 57.840 56.400 -0.323 0.000 0.800 232 E CB -0.480 28.878 29.700 -0.571 0.000 0.746 232 E HN 0.576 nan 8.360 nan 0.000 0.452 233 L N -0.345 120.801 121.223 -0.128 0.000 2.376 233 L HA 0.050 4.391 4.340 0.002 0.000 0.219 233 L C 0.726 177.608 176.870 0.020 0.000 1.133 233 L CA -0.154 54.657 54.840 -0.049 0.000 0.816 233 L CB -0.247 41.790 42.059 -0.037 0.000 0.933 233 L HN 0.107 nan 8.230 nan 0.000 0.449 234 F N 3.334 123.227 119.950 -0.096 0.000 2.424 234 F HA 0.292 4.820 4.527 0.001 0.000 0.356 234 F C -1.563 174.204 175.800 -0.055 0.000 1.110 234 F CA -2.401 55.560 58.000 -0.065 0.000 1.161 234 F CB 0.810 39.770 39.000 -0.065 0.000 1.115 234 F HN -0.171 nan 8.300 nan 0.000 0.507 235 P HA 0.182 nan 4.420 nan 0.000 0.282 235 P C -0.444 176.699 177.300 -0.262 0.000 1.373 235 P CA 0.250 62.936 63.100 -0.690 0.000 1.001 235 P CB 0.481 31.618 31.700 -0.939 0.000 1.489 236 N N 0.158 118.751 118.700 -0.178 0.000 2.203 236 N HA 0.180 4.921 4.740 0.002 0.000 0.207 236 N C 0.774 176.264 175.510 -0.033 0.000 1.130 236 N CA 0.306 53.295 53.050 -0.102 0.000 0.861 236 N CB 1.162 39.587 38.487 -0.104 0.000 1.005 236 N HN 0.168 nan 8.380 nan 0.000 0.507 237 G N -0.339 108.454 108.800 -0.012 0.000 2.533 237 G HA2 0.613 4.574 3.960 0.002 0.000 0.304 237 G HA3 0.613 4.574 3.960 0.002 0.000 0.304 237 G C -1.048 173.891 174.900 0.064 0.000 1.263 237 G CA -0.216 44.908 45.100 0.040 0.000 0.964 237 G HN -0.159 nan 8.290 nan 0.000 0.479 238 Q N -0.113 119.757 119.800 0.116 0.000 2.284 238 Q HA 0.444 4.785 4.340 0.002 0.000 0.269 238 Q C -1.123 174.944 176.000 0.111 0.000 1.026 238 Q CA -0.590 55.289 55.803 0.127 0.000 0.831 238 Q CB 2.179 31.032 28.738 0.191 0.000 1.322 238 Q HN 0.559 nan 8.270 nan 0.000 0.419 239 S N 1.331 117.065 115.700 0.056 0.000 2.489 239 S HA 0.709 5.180 4.470 0.002 0.000 0.291 239 S C -1.082 173.531 174.600 0.021 0.000 1.151 239 S CA -0.507 57.702 58.200 0.015 0.000 1.082 239 S CB 1.092 64.291 63.200 -0.001 0.000 1.019 239 S HN 0.397 nan 8.310 nan 0.000 0.492 240 V N 6.140 126.045 119.914 -0.015 0.000 2.610 240 V HA 0.658 4.780 4.120 0.002 0.000 0.298 240 V C 0.590 176.661 176.094 -0.039 0.000 1.067 240 V CA 0.716 63.015 62.300 -0.003 0.000 0.894 240 V CB 0.495 32.350 31.823 0.053 0.000 1.015 240 V HN 1.476 nan 8.190 nan 0.000 0.432 241 G N 6.123 114.909 108.800 -0.023 0.000 2.622 241 G HA2 -0.301 3.660 3.960 0.002 0.000 0.307 241 G HA3 -0.301 3.660 3.960 0.002 0.000 0.307 241 G C 0.444 175.324 174.900 -0.033 0.000 1.226 241 G CA 0.884 45.967 45.100 -0.029 0.000 0.997 241 G HN 0.921 nan 8.290 nan 0.000 0.551 242 E N 0.897 121.070 120.200 -0.044 0.000 2.463 242 E HA 0.180 4.531 4.350 0.002 0.000 0.193 242 E C 0.954 177.515 176.600 -0.065 0.000 1.041 242 E CA 0.182 56.559 56.400 -0.038 0.000 0.879 242 E CB 0.358 30.040 29.700 -0.030 0.000 0.997 242 E HN 0.431 nan 8.360 nan 0.000 0.478 243 K N 1.489 121.818 120.400 -0.119 0.000 2.123 243 K HA 0.434 4.755 4.320 0.002 0.000 0.259 243 K C -0.935 175.526 176.600 -0.232 0.000 0.960 243 K CA -0.423 55.735 56.287 -0.215 0.000 0.872 243 K CB 0.986 33.274 32.500 -0.353 0.000 1.079 243 K HN -0.097 nan 8.250 nan 0.000 0.440 244 I N 4.155 124.599 120.570 -0.210 0.000 2.447 244 I HA 0.286 4.457 4.170 0.002 0.000 0.287 244 I C -1.016 175.023 176.117 -0.131 0.000 1.023 244 I CA -0.886 60.347 61.300 -0.112 0.000 1.083 244 I CB 1.220 39.243 38.000 0.039 0.000 1.245 244 I HN 0.485 nan 8.210 nan 0.000 0.434 245 F N 5.198 125.194 119.950 0.076 0.000 2.394 245 F HA 0.530 5.058 4.527 0.002 0.000 0.340 245 F C 0.324 176.178 175.800 0.089 0.000 1.105 245 F CA -0.515 57.521 58.000 0.061 0.000 1.124 245 F CB 1.190 40.197 39.000 0.012 0.000 1.145 245 F HN 0.293 nan 8.300 nan 0.000 0.505 246 K N 1.197 121.785 120.400 0.314 0.000 2.513 246 K HA 0.368 4.689 4.320 0.002 0.000 0.251 246 K C -0.888 175.778 176.600 0.111 0.000 0.939 246 K CA -0.522 55.878 56.287 0.189 0.000 0.793 246 K CB 1.910 34.522 32.500 0.187 0.000 1.241 246 K HN 0.678 nan 8.250 nan 0.000 0.431 247 T N 1.826 116.390 114.554 0.016 0.000 2.909 247 T HA 0.414 4.766 4.350 0.002 0.000 0.286 247 T C 0.978 175.595 174.700 -0.139 0.000 1.002 247 T CA 0.041 62.098 62.100 -0.071 0.000 1.074 247 T CB 1.222 70.032 68.868 -0.096 0.000 0.984 247 T HN 0.660 nan 8.240 nan 0.000 0.495 248 A N 2.496 125.141 122.820 -0.291 0.000 2.167 248 A HA 0.415 4.736 4.320 0.002 0.000 0.214 248 A C 1.883 179.167 177.584 -0.500 0.000 1.151 248 A CA 0.968 52.704 52.037 -0.502 0.000 0.735 248 A CB -0.940 17.449 19.000 -1.018 0.000 0.802 248 A HN 1.850 nan 8.150 nan 0.000 0.467 249 G N -1.881 106.711 108.800 -0.346 0.000 2.159 249 G HA2 -0.264 3.697 3.960 0.002 0.000 0.256 249 G HA3 -0.264 3.697 3.960 0.002 0.000 0.256 249 G C 0.067 174.940 174.900 -0.044 0.000 0.977 249 G CA 0.653 45.662 45.100 -0.153 0.000 0.652 249 G HN 1.343 nan 8.290 nan 0.000 0.531 250 F N -1.059 118.892 119.950 0.002 0.000 2.664 250 F HA 0.860 5.387 4.527 0.001 0.000 0.329 250 F C 0.027 175.835 175.800 0.013 0.000 1.090 250 F CA -1.700 56.304 58.000 0.006 0.000 0.978 250 F CB 1.089 40.095 39.000 0.009 0.000 1.378 250 F HN 0.574 nan 8.300 nan 0.000 0.495 251 V N -0.301 119.821 119.914 0.346 0.000 2.612 251 V HA 0.827 4.948 4.120 0.002 0.000 0.301 251 V C -0.808 175.465 176.094 0.298 0.000 1.046 251 V CA -0.724 61.711 62.300 0.225 0.000 0.946 251 V CB 1.505 33.398 31.823 0.118 0.000 1.003 251 V HN 0.856 nan 8.190 nan 0.000 0.459 252 K N 2.865 123.424 120.400 0.265 0.000 2.536 252 K HA 0.619 4.940 4.320 0.002 0.000 0.269 252 K C -3.076 173.707 176.600 0.305 0.000 0.965 252 K CA -1.887 54.548 56.287 0.247 0.000 0.860 252 K CB 2.493 35.140 32.500 0.245 0.000 1.423 252 K HN 0.440 nan 8.250 nan 0.000 0.438 253 P HA 0.138 nan 4.420 nan 0.000 0.272 253 P C 0.614 178.016 177.300 0.170 0.000 1.240 253 P CA -0.389 62.889 63.100 0.297 0.000 0.791 253 P CB 0.352 32.154 31.700 0.170 0.000 0.978 254 F N 1.204 121.010 119.950 -0.240 0.000 2.069 254 F HA -0.259 4.270 4.527 0.002 0.000 0.298 254 F C 2.033 177.683 175.800 -0.250 0.000 1.113 254 F CA 2.387 60.013 58.000 -0.624 0.000 1.214 254 F CB -1.166 37.284 39.000 -0.917 0.000 0.978 254 F HN 0.187 nan 8.300 nan 0.000 0.474 255 T N 0.012 114.519 114.554 -0.079 0.000 2.720 255 T HA -0.207 4.144 4.350 0.002 0.000 0.268 255 T C 1.597 176.191 174.700 -0.176 0.000 1.037 255 T CA 1.844 63.866 62.100 -0.130 0.000 1.144 255 T CB -0.303 68.579 68.868 0.022 0.000 0.864 255 T HN 0.241 nan 8.240 nan 0.000 0.444 256 E N 1.128 121.275 120.200 -0.088 0.000 2.072 256 E HA 0.112 4.463 4.350 0.002 0.000 0.191 256 E C 2.392 178.958 176.600 -0.056 0.000 0.985 256 E CA 0.986 57.363 56.400 -0.039 0.000 0.801 256 E CB -0.560 29.156 29.700 0.027 0.000 0.750 256 E HN 0.477 nan 8.360 nan 0.000 0.452 257 A N 0.773 123.538 122.820 -0.092 0.000 1.877 257 A HA -0.303 4.018 4.320 0.002 0.000 0.216 257 A C 2.196 179.653 177.584 -0.210 0.000 1.186 257 A CA 1.908 53.891 52.037 -0.091 0.000 0.620 257 A CB -0.641 18.334 19.000 -0.042 0.000 0.822 257 A HN 0.303 nan 8.150 nan 0.000 0.443 258 Q N -1.088 118.449 119.800 -0.438 0.000 2.124 258 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 258 Q C 1.965 177.835 176.000 -0.216 0.000 0.977 258 Q CA 1.652 57.194 55.803 -0.435 0.000 0.850 258 Q CB -0.197 28.122 28.738 -0.699 0.000 0.901 258 Q HN 0.523 nan 8.270 nan 0.000 0.429 259 L N 0.435 121.562 121.223 -0.162 0.000 2.072 259 L HA -0.105 4.236 4.340 0.002 0.000 0.205 259 L C 2.055 178.903 176.870 -0.036 0.000 1.079 259 L CA 1.348 56.141 54.840 -0.078 0.000 0.752 259 L CB -0.413 41.615 42.059 -0.052 0.000 0.906 259 L HN 0.291 nan 8.230 nan 0.000 0.436 260 L N -1.506 119.707 121.223 -0.017 0.000 2.013 260 L HA -0.344 3.997 4.340 0.002 0.000 0.212 260 L C 2.592 179.477 176.870 0.025 0.000 1.073 260 L CA 1.720 56.580 54.840 0.033 0.000 0.753 260 L CB -0.753 41.352 42.059 0.076 0.000 0.890 260 L HN 0.400 nan 8.230 nan 0.000 0.432 261 c N -0.801 117.781 118.600 -0.030 0.000 2.453 261 c HA -0.145 4.426 4.570 0.002 0.000 0.277 261 c C 3.061 177.124 174.090 -0.046 0.000 1.262 261 c CA 1.386 57.679 56.329 -0.060 0.000 1.718 261 c CB -1.134 41.291 42.510 -0.142 0.000 2.031 261 c HN 0.677 nan 8.230 nan 0.000 0.480 262 T N -0.691 113.833 114.554 -0.050 0.000 2.821 262 T HA -0.186 4.165 4.350 0.002 0.000 0.267 262 T C 1.595 176.302 174.700 0.012 0.000 1.046 262 T CA 1.257 63.340 62.100 -0.029 0.000 1.139 262 T CB -0.473 68.373 68.868 -0.036 0.000 0.871 262 T HN 0.642 nan 8.240 nan 0.000 0.454 263 Q N 0.983 120.796 119.800 0.021 0.000 2.224 263 Q HA 0.191 4.532 4.340 0.002 0.000 0.203 263 Q C 2.520 178.563 176.000 0.071 0.000 0.970 263 Q CA 1.134 56.961 55.803 0.039 0.000 0.865 263 Q CB -0.303 28.455 28.738 0.033 0.000 0.922 263 Q HN 0.731 nan 8.270 nan 0.000 0.445 264 A N 0.129 123.014 122.820 0.108 0.000 2.235 264 A HA 0.244 4.565 4.320 0.002 0.000 0.208 264 A C 1.465 179.201 177.584 0.253 0.000 1.172 264 A CA 0.846 52.994 52.037 0.184 0.000 0.786 264 A CB -0.277 18.893 19.000 0.282 0.000 0.804 264 A HN 0.456 nan 8.150 nan 0.000 0.479 265 G N -2.644 106.256 108.800 0.167 0.000 2.141 265 G HA2 0.020 3.981 3.960 0.002 0.000 0.242 265 G HA3 0.020 3.981 3.960 0.002 0.000 0.242 265 G C 0.672 175.664 174.900 0.153 0.000 0.982 265 G CA 0.417 45.610 45.100 0.154 0.000 0.662 265 G HN 1.401 nan 8.290 nan 0.000 0.527 266 G N -0.950 107.860 108.800 0.015 0.000 3.211 266 G HA2 0.893 4.854 3.960 0.002 0.000 0.167 266 G HA3 0.893 4.854 3.960 0.002 0.000 0.167 266 G C -0.314 174.425 174.900 -0.267 0.000 1.212 266 G CA 0.484 45.382 45.100 -0.337 0.000 0.928 266 G HN 1.293 nan 8.290 nan 0.000 0.607 267 Q N -1.592 117.998 119.800 -0.349 0.000 2.648 267 Q HA 0.563 4.904 4.340 0.002 0.000 0.300 267 Q C -1.262 174.625 176.000 -0.189 0.000 0.954 267 Q CA -0.941 54.743 55.803 -0.198 0.000 0.757 267 Q CB 1.239 29.909 28.738 -0.113 0.000 1.482 267 Q HN 0.392 nan 8.270 nan 0.000 0.437 268 L N 1.572 122.729 121.223 -0.111 0.000 2.483 268 L HA 0.319 4.661 4.340 0.002 0.000 0.276 268 L C 0.465 177.337 176.870 0.004 0.000 1.213 268 L CA 0.014 54.817 54.840 -0.062 0.000 0.843 268 L CB 0.445 42.481 42.059 -0.039 0.000 1.107 268 L HN 0.866 nan 8.230 nan 0.000 0.487 269 A N 2.554 125.404 122.820 0.051 0.000 2.580 269 A HA 0.144 4.465 4.320 0.002 0.000 0.244 269 A C 0.299 177.963 177.584 0.134 0.000 1.045 269 A CA 0.287 52.431 52.037 0.178 0.000 0.761 269 A CB -0.181 18.825 19.000 0.010 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.238 121.081 115.700 0.238 0.000 2.112 270 S HA 0.359 4.830 4.470 0.002 0.000 0.151 270 S C -2.821 171.935 174.600 0.259 0.000 1.723 270 S CA -0.820 57.499 58.200 0.197 0.000 1.263 270 S CB 0.833 64.124 63.200 0.153 0.000 1.194 270 S HN 0.694 nan 8.310 nan 0.000 0.419 271 P HA 0.231 nan 4.420 nan 0.000 0.267 271 P C -0.165 177.325 177.300 0.318 0.000 1.209 271 P CA -0.172 63.122 63.100 0.324 0.000 0.763 271 P CB 0.731 32.616 31.700 0.308 0.000 0.816 272 R N 1.056 121.624 120.500 0.114 0.000 2.508 272 R HA 0.229 4.570 4.340 0.002 0.000 0.300 272 R C 0.419 176.614 176.300 -0.175 0.000 0.970 272 R CA 0.003 56.158 56.100 0.092 0.000 1.102 272 R CB 0.459 30.778 30.300 0.033 0.000 1.246 272 R HN 0.654 nan 8.270 nan 0.000 0.539 273 S N -2.490 112.860 115.700 -0.585 0.000 2.587 273 S HA 0.444 4.915 4.470 0.002 0.000 0.269 273 S C 0.460 174.466 174.600 -0.989 0.000 1.154 273 S CA -0.416 57.332 58.200 -0.754 0.000 0.824 273 S CB 1.385 64.421 63.200 -0.272 0.000 1.118 273 S HN -0.034 nan 8.310 nan 0.000 0.462 274 A N 1.151 123.596 122.820 -0.626 0.000 1.972 274 A HA 0.267 4.588 4.320 0.002 0.000 0.219 274 A C 2.289 179.797 177.584 -0.128 0.000 1.169 274 A CA 2.149 54.041 52.037 -0.242 0.000 0.635 274 A CB -1.585 17.407 19.000 -0.014 0.000 0.810 274 A HN 1.625 nan 8.150 nan 0.000 0.446 275 A N -0.139 122.612 122.820 -0.114 0.000 1.877 275 A HA -0.168 4.153 4.320 0.002 0.000 0.216 275 A C 1.941 179.527 177.584 0.005 0.000 1.186 275 A CA 1.582 53.596 52.037 -0.038 0.000 0.620 275 A CB -0.518 18.464 19.000 -0.031 0.000 0.822 275 A HN 0.626 nan 8.150 nan 0.000 0.443 276 E N -0.611 119.585 120.200 -0.007 0.000 2.077 276 E HA -0.214 4.137 4.350 0.002 0.000 0.193 276 E C 1.962 178.653 176.600 0.152 0.000 0.989 276 E CA 1.256 57.753 56.400 0.162 0.000 0.800 276 E CB -0.245 29.556 29.700 0.169 0.000 0.746 276 E HN 0.689 nan 8.360 nan 0.000 0.452 277 N N 0.591 119.310 118.700 0.031 0.000 2.120 277 N HA -0.145 4.596 4.740 0.002 0.000 0.188 277 N C 1.678 177.209 175.510 0.035 0.000 1.024 277 N CA 1.401 54.500 53.050 0.080 0.000 0.852 277 N CB -0.044 38.566 38.487 0.205 0.000 1.003 277 N HN 0.138 nan 8.380 nan 0.000 0.424 278 A N 0.177 123.017 122.820 0.034 0.000 1.933 278 A HA 0.047 4.369 4.320 0.002 0.000 0.218 278 A C 2.282 179.878 177.584 0.021 0.000 1.175 278 A CA 1.722 53.776 52.037 0.028 0.000 0.628 278 A CB -1.094 17.923 19.000 0.027 0.000 0.814 278 A HN 0.418 nan 8.150 nan 0.000 0.444 279 A N -0.310 122.541 122.820 0.052 0.000 1.877 279 A HA -0.040 4.281 4.320 0.002 0.000 0.216 279 A C 2.125 179.696 177.584 -0.022 0.000 1.186 279 A CA 1.731 53.822 52.037 0.088 0.000 0.620 279 A CB -0.708 18.435 19.000 0.239 0.000 0.822 279 A HN 0.739 nan 8.150 nan 0.000 0.443 280 L N 0.010 121.083 121.223 -0.251 0.000 2.042 280 L HA -0.232 4.109 4.340 0.002 0.000 0.210 280 L C 2.499 179.222 176.870 -0.245 0.000 1.076 280 L CA 2.722 57.224 54.840 -0.563 0.000 0.749 280 L CB -0.801 40.736 42.059 -0.869 0.000 0.893 280 L HN 0.624 nan 8.230 nan 0.000 0.432 281 Q N -1.040 118.685 119.800 -0.125 0.000 2.181 281 Q HA -0.273 4.068 4.340 0.002 0.000 0.205 281 Q C 2.129 178.107 176.000 -0.036 0.000 0.980 281 Q CA 1.967 57.740 55.803 -0.051 0.000 0.862 281 Q CB -0.098 28.641 28.738 0.003 0.000 0.905 281 Q HN 0.710 nan 8.270 nan 0.000 0.429 282 Q N -0.004 119.778 119.800 -0.029 0.000 2.096 282 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 282 Q C 2.232 178.218 176.000 -0.023 0.000 0.982 282 Q CA 1.419 57.215 55.803 -0.011 0.000 0.850 282 Q CB -0.101 28.643 28.738 0.010 0.000 0.901 282 Q HN 0.435 nan 8.270 nan 0.000 0.422 283 L N -0.120 121.076 121.223 -0.046 0.000 2.056 283 L HA -0.164 4.177 4.340 0.002 0.000 0.207 283 L C 2.380 179.216 176.870 -0.057 0.000 1.078 283 L CA 0.680 55.489 54.840 -0.052 0.000 0.749 283 L CB -0.484 41.535 42.059 -0.068 0.000 0.901 283 L HN 0.085 nan 8.230 nan 0.000 0.433 284 V N -0.650 119.223 119.914 -0.067 0.000 2.343 284 V HA -0.251 3.870 4.120 0.002 0.000 0.247 284 V C 2.435 178.515 176.094 -0.023 0.000 1.051 284 V CA 1.533 63.803 62.300 -0.051 0.000 1.036 284 V CB -0.289 31.505 31.823 -0.048 0.000 0.654 284 V HN 0.195 nan 8.190 nan 0.000 0.451 285 V N 0.229 120.134 119.914 -0.014 0.000 2.343 285 V HA -0.247 3.874 4.120 0.002 0.000 0.247 285 V C 2.688 178.778 176.094 -0.008 0.000 1.051 285 V CA 1.989 64.288 62.300 -0.003 0.000 1.036 285 V CB -1.043 30.782 31.823 0.004 0.000 0.654 285 V HN 0.565 nan 8.190 nan 0.000 0.451 286 A N -0.491 122.320 122.820 -0.015 0.000 1.933 286 A HA -0.164 4.157 4.320 0.002 0.000 0.218 286 A C 2.139 179.709 177.584 -0.024 0.000 1.175 286 A CA 1.482 53.508 52.037 -0.018 0.000 0.628 286 A CB -0.271 18.714 19.000 -0.026 0.000 0.814 286 A HN 0.418 nan 8.150 nan 0.000 0.444 287 K N -0.943 119.439 120.400 -0.030 0.000 2.393 287 K HA 0.027 4.348 4.320 0.002 0.000 0.193 287 K C 0.395 176.985 176.600 -0.017 0.000 1.026 287 K CA 0.442 56.712 56.287 -0.029 0.000 1.064 287 K CB -0.396 32.080 32.500 -0.040 0.000 0.833 287 K HN 0.507 nan 8.250 nan 0.000 0.521 288 N N 2.228 120.920 118.700 -0.013 0.000 2.727 288 N HA -0.180 4.561 4.740 0.002 0.000 0.249 288 N C -1.376 174.132 175.510 -0.004 0.000 1.048 288 N CA 0.663 53.710 53.050 -0.005 0.000 0.714 288 N CB -0.560 37.925 38.487 -0.004 0.000 0.959 288 N HN 0.152 nan 8.380 nan 0.000 0.544 289 E N -0.616 119.578 120.200 -0.010 0.000 2.260 289 E HA 0.509 4.860 4.350 0.002 0.000 0.266 289 E C -0.339 176.246 176.600 -0.024 0.000 0.887 289 E CA -0.452 55.940 56.400 -0.014 0.000 0.777 289 E CB 1.429 31.115 29.700 -0.022 0.000 1.205 289 E HN 0.376 nan 8.360 nan 0.000 0.414 290 A N 2.130 124.946 122.820 -0.007 0.000 2.483 290 A HA 0.515 4.836 4.320 0.002 0.000 0.238 290 A C 0.021 177.519 177.584 -0.144 0.000 1.070 290 A CA 0.366 52.385 52.037 -0.031 0.000 0.770 290 A CB 0.334 19.362 19.000 0.048 0.000 1.008 290 A HN 0.580 nan 8.150 nan 0.000 0.497 291 A N 1.196 123.905 122.820 -0.185 0.000 2.380 291 A HA 0.730 5.051 4.320 0.002 0.000 0.315 291 A C -0.663 176.783 177.584 -0.231 0.000 1.101 291 A CA -0.586 51.332 52.037 -0.198 0.000 0.771 291 A CB 0.479 19.392 19.000 -0.145 0.000 1.287 291 A HN 0.639 nan 8.150 nan 0.000 0.436 292 F N 1.110 121.022 119.950 -0.063 0.000 2.484 292 F HA 0.371 4.899 4.527 0.002 0.000 0.360 292 F C 0.715 176.456 175.800 -0.098 0.000 1.101 292 F CA 0.104 58.084 58.000 -0.034 0.000 1.251 292 F CB 0.504 39.569 39.000 0.108 0.000 1.132 292 F HN 0.363 nan 8.300 nan 0.000 0.570 293 L N 1.726 122.999 121.223 0.083 0.000 2.448 293 L HA 0.292 4.633 4.340 0.002 0.000 0.258 293 L C 1.367 178.305 176.870 0.114 0.000 1.104 293 L CA -0.368 54.435 54.840 -0.061 0.000 0.800 293 L CB 0.945 42.767 42.059 -0.395 0.000 1.241 293 L HN 0.696 nan 8.230 nan 0.000 0.472 294 S N -0.796 114.955 115.700 0.086 0.000 2.496 294 S HA 0.075 4.547 4.470 0.002 0.000 0.224 294 S C 0.578 175.305 174.600 0.212 0.000 0.996 294 S CA 0.024 58.335 58.200 0.186 0.000 0.927 294 S CB -0.106 63.178 63.200 0.141 0.000 0.774 294 S HN 0.419 nan 8.310 nan 0.000 0.524 295 M N 2.779 122.432 119.600 0.087 0.000 2.274 295 M HA 0.483 4.964 4.480 0.002 0.000 0.344 295 M C 0.242 176.616 176.300 0.123 0.000 1.161 295 M CA 0.222 55.565 55.300 0.072 0.000 1.126 295 M CB 1.535 34.111 32.600 -0.041 0.000 1.522 295 M HN 0.363 nan 8.290 nan 0.000 0.461 296 T N -2.639 111.983 114.554 0.114 0.000 2.883 296 T HA 0.561 4.912 4.350 0.002 0.000 0.301 296 T C -0.757 173.781 174.700 -0.269 0.000 1.158 296 T CA -0.967 61.124 62.100 -0.015 0.000 1.007 296 T CB 1.495 70.219 68.868 -0.240 0.000 1.186 296 T HN 0.745 nan 8.240 nan 0.000 0.499 297 D N 0.411 120.364 120.400 -0.745 0.000 2.643 297 D HA 0.223 4.864 4.640 0.002 0.000 0.244 297 D C 1.022 177.069 176.300 -0.421 0.000 1.257 297 D CA -0.485 53.042 54.000 -0.788 0.000 0.831 297 D CB 0.066 40.031 40.800 -1.391 0.000 1.043 297 D HN 0.356 nan 8.370 nan 0.000 0.488 298 S N 0.590 116.117 115.700 -0.288 0.000 2.383 298 S HA -0.188 4.283 4.470 0.002 0.000 0.229 298 S C 1.669 176.184 174.600 -0.141 0.000 1.030 298 S CA 1.215 59.301 58.200 -0.190 0.000 1.002 298 S CB 0.069 63.180 63.200 -0.148 0.000 0.829 298 S HN 0.478 nan 8.310 nan 0.000 0.467 299 K N 0.510 120.833 120.400 -0.128 0.000 2.021 299 K HA 0.001 4.322 4.320 0.002 0.000 0.205 299 K C -0.275 176.268 176.600 -0.095 0.000 1.047 299 K CA 1.049 57.283 56.287 -0.088 0.000 0.943 299 K CB 0.161 32.624 32.500 -0.062 0.000 0.725 299 K HN 0.157 nan 8.250 nan 0.000 0.439 300 T N 1.780 116.260 114.554 -0.123 0.000 2.934 300 T HA 0.106 4.457 4.350 0.002 0.000 0.328 300 T C -1.425 173.177 174.700 -0.164 0.000 1.068 300 T CA -0.612 61.421 62.100 -0.112 0.000 1.018 300 T CB 1.431 70.252 68.868 -0.078 0.000 1.009 300 T HN 0.164 nan 8.240 nan 0.000 0.471 301 E N 1.942 122.051 120.200 -0.152 0.000 2.608 301 E HA 0.272 4.623 4.350 0.002 0.000 0.259 301 E C 1.429 177.937 176.600 -0.153 0.000 0.951 301 E CA 1.792 58.087 56.400 -0.175 0.000 0.945 301 E CB -0.231 29.400 29.700 -0.116 0.000 0.916 301 E HN 0.882 nan 8.360 nan 0.000 0.477 302 G N 4.076 112.764 108.800 -0.187 0.000 2.199 302 G HA2 -0.330 3.631 3.960 0.002 0.000 0.254 302 G HA3 -0.330 3.631 3.960 0.002 0.000 0.254 302 G C 0.217 175.097 174.900 -0.033 0.000 0.982 302 G CA 0.499 45.552 45.100 -0.078 0.000 0.632 302 G HN 0.580 nan 8.290 nan 0.000 0.529 303 K N 0.401 120.725 120.400 -0.126 0.000 2.521 303 K HA 0.590 4.911 4.320 0.002 0.000 0.248 303 K C -0.786 175.750 176.600 -0.108 0.000 0.978 303 K CA -0.865 55.401 56.287 -0.035 0.000 0.947 303 K CB 0.236 32.716 32.500 -0.033 0.000 1.165 303 K HN -0.016 nan 8.250 nan 0.000 0.445 304 F N 1.885 121.856 119.950 0.036 0.000 2.412 304 F HA 0.219 4.747 4.527 0.002 0.000 0.348 304 F C 1.101 176.869 175.800 -0.053 0.000 1.102 304 F CA 0.256 58.275 58.000 0.031 0.000 1.196 304 F CB 1.574 40.674 39.000 0.167 0.000 1.144 304 F HN 0.417 nan 8.300 nan 0.000 0.541 305 T N -0.184 114.394 114.554 0.040 0.000 2.903 305 T HA 0.549 4.900 4.350 0.002 0.000 0.299 305 T C -0.793 173.854 174.700 -0.088 0.000 1.093 305 T CA -0.901 61.165 62.100 -0.057 0.000 1.002 305 T CB 0.918 69.790 68.868 0.007 0.000 1.127 305 T HN 0.249 nan 8.240 nan 0.000 0.488 306 Y N 1.448 121.814 120.300 0.110 0.000 2.335 306 Y HA 0.293 4.844 4.550 0.002 0.000 0.348 306 Y C -1.283 174.658 175.900 0.069 0.000 1.280 306 Y CA -1.635 56.517 58.100 0.086 0.000 1.504 306 Y CB -0.165 38.340 38.460 0.075 0.000 1.366 306 Y HN 0.463 nan 8.280 nan 0.000 0.621 307 P HA -0.117 nan 4.420 nan 0.000 0.230 307 P C 1.223 178.590 177.300 0.112 0.000 1.158 307 P CA 1.837 65.022 63.100 0.142 0.000 0.769 307 P CB -0.083 31.684 31.700 0.111 0.000 0.807 308 T N -5.165 109.470 114.554 0.134 0.000 2.942 308 T HA 0.182 4.533 4.350 0.002 0.000 0.265 308 T C 1.692 176.449 174.700 0.094 0.000 1.062 308 T CA 1.340 63.497 62.100 0.096 0.000 1.139 308 T CB -0.666 68.252 68.868 0.083 0.000 0.883 308 T HN 0.209 nan 8.240 nan 0.000 0.468 309 G N 0.770 109.645 108.800 0.125 0.000 2.336 309 G HA2 -0.172 3.789 3.960 0.002 0.000 0.194 309 G HA3 -0.172 3.789 3.960 0.002 0.000 0.194 309 G C -0.115 174.855 174.900 0.117 0.000 0.999 309 G CA 0.063 45.218 45.100 0.093 0.000 0.669 309 G HN 0.812 nan 8.290 nan 0.000 0.482 310 E N 1.657 121.967 120.200 0.183 0.000 2.442 310 E HA 0.395 4.746 4.350 0.002 0.000 0.262 310 E C 0.478 177.216 176.600 0.231 0.000 1.004 310 E CA 0.351 56.890 56.400 0.232 0.000 0.928 310 E CB 0.284 30.166 29.700 0.302 0.000 0.937 310 E HN 0.260 nan 8.360 nan 0.000 0.446 311 S N 3.229 119.028 115.700 0.164 0.000 2.593 311 S HA 0.179 4.650 4.470 0.002 0.000 0.269 311 S C 0.227 174.901 174.600 0.123 0.000 1.334 311 S CA -0.709 57.550 58.200 0.099 0.000 1.015 311 S CB 0.477 63.736 63.200 0.097 0.000 0.912 311 S HN 0.425 nan 8.310 nan 0.000 0.541 312 L N 2.224 123.448 121.223 0.001 0.000 2.499 312 L HA 0.077 4.418 4.340 0.002 0.000 0.273 312 L C 1.348 178.364 176.870 0.244 0.000 1.195 312 L CA -0.289 54.562 54.840 0.018 0.000 0.882 312 L CB 0.248 42.328 42.059 0.035 0.000 1.133 312 L HN 0.663 nan 8.230 nan 0.000 0.483 313 V N 1.208 121.373 119.914 0.418 0.000 3.660 313 V HA 0.175 4.296 4.120 0.002 0.000 0.276 313 V C -0.142 176.134 176.094 0.302 0.000 1.317 313 V CA 0.105 62.588 62.300 0.305 0.000 1.097 313 V CB -0.413 31.571 31.823 0.268 0.000 0.863 313 V HN 0.703 nan 8.190 nan 0.000 0.438 314 Y N 0.753 121.154 120.300 0.168 0.000 2.552 314 Y HA 0.690 5.241 4.550 0.002 0.000 0.337 314 Y C -0.796 175.056 175.900 -0.079 0.000 1.094 314 Y CA -0.140 57.988 58.100 0.046 0.000 1.028 314 Y CB 1.863 40.368 38.460 0.076 0.000 1.321 314 Y HN 0.236 nan 8.280 nan 0.000 0.456 315 S N 3.183 118.150 115.700 -1.223 0.000 2.579 315 S HA 0.491 4.962 4.470 0.002 0.000 0.272 315 S C -1.553 171.795 174.600 -2.088 0.000 1.141 315 S CA -0.906 56.264 58.200 -1.716 0.000 0.843 315 S CB 1.891 64.528 63.200 -0.937 0.000 1.122 315 S HN 0.687 nan 8.310 nan 0.000 0.468 316 N N 0.346 117.464 118.700 -2.636 0.000 2.622 316 N HA 0.320 5.061 4.740 0.002 0.000 0.304 316 N C -1.687 173.186 175.510 -1.062 0.000 1.844 316 N CA -0.575 51.516 53.050 -1.599 0.000 0.886 316 N CB 0.083 37.803 38.487 -1.277 0.000 1.366 316 N HN 0.722 nan 8.380 nan 0.000 0.491 317 W N 1.667 122.592 121.300 -0.624 0.000 2.223 317 W HA 0.362 5.023 4.660 0.002 0.000 0.334 317 W C 1.155 177.591 176.519 -0.139 0.000 1.334 317 W CA -0.726 56.471 57.345 -0.247 0.000 1.246 317 W CB 0.475 29.825 29.460 -0.184 0.000 1.184 317 W HN 0.156 nan 8.180 nan 0.000 0.563 318 A N 5.314 128.288 122.820 0.256 0.000 2.448 318 A HA 0.276 4.597 4.320 0.002 0.000 0.239 318 A C -2.147 175.526 177.584 0.148 0.000 1.080 318 A CA -1.151 51.008 52.037 0.203 0.000 0.779 318 A CB -0.529 18.660 19.000 0.314 0.000 1.026 318 A HN 0.415 nan 8.150 nan 0.000 0.499 319 P HA 0.271 nan 4.420 nan 0.000 0.264 319 P C 1.008 178.333 177.300 0.042 0.000 1.193 319 P CA 1.815 64.945 63.100 0.051 0.000 0.763 319 P CB 0.637 32.358 31.700 0.035 0.000 0.810 320 G N 1.480 110.283 108.800 0.005 0.000 2.241 320 G HA2 -0.187 3.774 3.960 0.002 0.000 0.244 320 G HA3 -0.187 3.774 3.960 0.002 0.000 0.244 320 G C 0.116 174.979 174.900 -0.060 0.000 0.998 320 G CA -0.272 44.816 45.100 -0.020 0.000 0.621 320 G HN 0.526 nan 8.290 nan 0.000 0.519 321 E N 1.726 121.895 120.200 -0.052 0.000 2.283 321 E HA 0.495 4.846 4.350 0.002 0.000 0.271 321 E C -2.365 173.890 176.600 -0.575 0.000 1.031 321 E CA -1.816 54.485 56.400 -0.165 0.000 0.868 321 E CB 1.427 31.172 29.700 0.075 0.000 1.094 321 E HN 0.286 nan 8.360 nan 0.000 0.401 322 P HA 0.137 nan 4.420 nan 0.000 0.278 322 P C -0.022 177.107 177.300 -0.285 0.000 1.238 322 P CA -0.284 62.404 63.100 -0.686 0.000 0.794 322 P CB 0.592 31.727 31.700 -0.942 0.000 0.955 323 N N 0.335 118.960 118.700 -0.124 0.000 2.170 323 N HA -0.005 4.736 4.740 0.002 0.000 0.222 323 N C 0.016 175.513 175.510 -0.021 0.000 1.218 323 N CA -0.236 52.776 53.050 -0.063 0.000 0.889 323 N CB -0.759 37.707 38.487 -0.035 0.000 1.083 323 N HN 0.212 nan 8.380 nan 0.000 0.520 324 D N 1.033 121.436 120.400 0.005 0.000 2.706 324 D HA -0.235 4.406 4.640 0.002 0.000 0.230 324 D C -0.878 175.431 176.300 0.015 0.000 1.184 324 D CA 0.735 54.747 54.000 0.020 0.000 0.628 324 D CB -1.139 39.660 40.800 -0.002 0.000 1.019 324 D HN 0.386 nan 8.370 nan 0.000 0.415 325 D N -0.338 120.077 120.400 0.025 0.000 2.533 325 D HA 0.318 4.959 4.640 0.002 0.000 0.236 325 D C 1.700 178.013 176.300 0.022 0.000 1.137 325 D CA 1.765 55.779 54.000 0.024 0.000 0.867 325 D CB 0.088 40.910 40.800 0.036 0.000 1.170 325 D HN 0.505 nan 8.370 nan 0.000 0.474 326 G N 2.598 111.406 108.800 0.014 0.000 2.168 326 G HA2 -0.231 3.730 3.960 0.002 0.000 0.263 326 G HA3 -0.231 3.730 3.960 0.002 0.000 0.263 326 G C 1.078 175.982 174.900 0.005 0.000 0.977 326 G CA 0.593 45.700 45.100 0.011 0.000 0.659 326 G HN 1.578 nan 8.290 nan 0.000 0.533 327 G N -1.327 107.475 108.800 0.002 0.000 2.155 327 G HA2 0.084 4.045 3.960 0.002 0.000 0.257 327 G HA3 0.084 4.045 3.960 0.002 0.000 0.257 327 G C 0.662 175.556 174.900 -0.009 0.000 0.983 327 G CA 1.594 46.690 45.100 -0.007 0.000 0.676 327 G HN 2.446 nan 8.290 nan 0.000 0.528 328 S N -1.106 114.596 115.700 0.002 0.000 2.598 328 S HA 0.514 4.985 4.470 0.002 0.000 0.209 328 S C -0.467 174.143 174.600 0.016 0.000 1.029 328 S CA -0.434 57.766 58.200 -0.000 0.000 1.172 328 S CB 0.655 63.856 63.200 0.003 0.000 1.427 328 S HN 0.384 nan 8.310 nan 0.000 0.418 329 E N 1.278 121.496 120.200 0.030 0.000 2.183 329 E HA 0.283 4.635 4.350 0.002 0.000 0.250 329 E C -0.828 175.824 176.600 0.087 0.000 0.901 329 E CA -0.430 56.013 56.400 0.071 0.000 0.741 329 E CB 0.948 30.707 29.700 0.098 0.000 1.182 329 E HN 0.290 nan 8.360 nan 0.000 0.425 330 D N 0.932 121.345 120.400 0.022 0.000 2.433 330 D HA 0.089 4.730 4.640 0.002 0.000 0.211 330 D C 0.227 176.520 176.300 -0.011 0.000 1.114 330 D CA 0.062 54.031 54.000 -0.052 0.000 0.837 330 D CB 0.375 41.072 40.800 -0.172 0.000 0.984 330 D HN 0.246 nan 8.370 nan 0.000 0.505 331 c N 0.109 118.715 118.600 0.011 0.000 2.423 331 c HA 0.732 5.303 4.570 0.002 0.000 0.378 331 c C 0.159 174.363 174.090 0.190 0.000 1.244 331 c CA -0.645 55.650 56.329 -0.058 0.000 1.978 331 c CB 2.185 44.498 42.510 -0.327 0.000 2.252 331 c HN -0.079 nan 8.230 nan 0.000 0.526 332 V N 1.531 121.534 119.914 0.149 0.000 2.638 332 V HA 0.444 4.565 4.120 0.002 0.000 0.306 332 V C -0.389 175.696 176.094 -0.014 0.000 1.052 332 V CA -0.424 61.888 62.300 0.019 0.000 0.885 332 V CB 1.566 33.235 31.823 -0.257 0.000 0.999 332 V HN 0.992 nan 8.190 nan 0.000 0.424 333 E N 4.874 124.978 120.200 -0.160 0.000 2.221 333 E HA 0.750 5.101 4.350 0.002 0.000 0.268 333 E C -1.068 175.232 176.600 -0.500 0.000 0.933 333 E CA -0.831 55.374 56.400 -0.324 0.000 0.809 333 E CB 3.156 32.642 29.700 -0.357 0.000 1.190 333 E HN 0.627 nan 8.360 nan 0.000 0.406 334 I N 2.623 122.934 120.570 -0.431 0.000 2.378 334 I HA 0.350 4.521 4.170 0.002 0.000 0.291 334 I C -1.231 174.761 176.117 -0.208 0.000 0.992 334 I CA -0.953 60.146 61.300 -0.335 0.000 1.154 334 I CB 0.527 38.386 38.000 -0.235 0.000 1.315 334 I HN 0.497 nan 8.210 nan 0.000 0.448 335 F N 3.740 123.704 119.950 0.022 0.000 2.375 335 F HA 0.234 4.762 4.527 0.002 0.000 0.313 335 F C 2.104 177.903 175.800 -0.002 0.000 1.176 335 F CA -0.472 57.530 58.000 0.004 0.000 1.142 335 F CB 0.526 39.541 39.000 0.025 0.000 1.275 335 F HN 0.588 nan 8.300 nan 0.000 0.544 336 T N -2.314 112.366 114.554 0.210 0.000 2.977 336 T HA -0.201 4.150 4.350 0.002 0.000 0.271 336 T C 1.104 175.861 174.700 0.094 0.000 1.105 336 T CA 1.369 63.528 62.100 0.098 0.000 1.116 336 T CB -0.681 68.218 68.868 0.052 0.000 0.878 336 T HN 0.576 nan 8.240 nan 0.000 0.509 337 N N 1.254 120.037 118.700 0.138 0.000 2.398 337 N HA 0.226 4.967 4.740 0.002 0.000 0.188 337 N C 1.586 177.168 175.510 0.120 0.000 1.122 337 N CA 0.681 53.796 53.050 0.108 0.000 0.866 337 N CB -0.434 38.109 38.487 0.093 0.000 0.970 337 N HN 0.620 nan 8.380 nan 0.000 0.462 338 G N -0.436 108.452 108.800 0.148 0.000 2.225 338 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 338 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 338 G C -0.019 174.985 174.900 0.174 0.000 0.988 338 G CA 0.254 45.435 45.100 0.135 0.000 0.625 338 G HN 0.376 nan 8.290 nan 0.000 0.527 339 K N -0.256 120.257 120.400 0.189 0.000 2.168 339 K HA 0.414 4.735 4.320 0.002 0.000 0.258 339 K C -0.039 176.681 176.600 0.201 0.000 1.010 339 K CA -0.272 56.107 56.287 0.154 0.000 0.929 339 K CB 0.537 33.169 32.500 0.219 0.000 0.998 339 K HN 0.226 nan 8.250 nan 0.000 0.479 340 W N 0.574 121.755 121.300 -0.199 0.000 2.570 340 W HA 0.337 4.998 4.660 0.002 0.000 0.337 340 W C 0.301 176.732 176.519 -0.147 0.000 1.067 340 W CA -0.817 56.312 57.345 -0.359 0.000 1.229 340 W CB 0.298 29.378 29.460 -0.633 0.000 1.355 340 W HN 0.529 nan 8.180 nan 0.000 0.555 341 N N 1.540 120.222 118.700 -0.029 0.000 2.287 341 N HA 0.174 4.915 4.740 0.002 0.000 0.289 341 N C -1.416 174.195 175.510 0.169 0.000 1.066 341 N CA -0.510 52.617 53.050 0.128 0.000 0.841 341 N CB 1.315 39.815 38.487 0.022 0.000 1.599 341 N HN 0.329 nan 8.380 nan 0.000 0.476 342 D N 1.513 122.055 120.400 0.236 0.000 2.382 342 D HA 0.356 4.997 4.640 0.002 0.000 0.245 342 D C -0.299 176.095 176.300 0.157 0.000 1.120 342 D CA 0.077 54.196 54.000 0.199 0.000 0.890 342 D CB 1.168 42.088 40.800 0.200 0.000 1.201 342 D HN 0.470 nan 8.370 nan 0.000 0.433 343 R N 0.443 121.047 120.500 0.173 0.000 2.707 343 R HA 0.645 4.986 4.340 0.002 0.000 0.272 343 R C -1.264 175.140 176.300 0.175 0.000 1.011 343 R CA -0.730 55.467 56.100 0.162 0.000 0.893 343 R CB 1.839 32.229 30.300 0.149 0.000 1.233 343 R HN 0.579 nan 8.270 nan 0.000 0.464 344 A N 1.614 124.522 122.820 0.145 0.000 2.520 344 A HA 0.093 4.414 4.320 0.002 0.000 0.245 344 A C 0.940 178.626 177.584 0.170 0.000 1.072 344 A CA -0.069 52.039 52.037 0.117 0.000 0.761 344 A CB -0.233 18.824 19.000 0.095 0.000 1.004 344 A HN 0.983 nan 8.150 nan 0.000 0.499 345 c N 2.237 120.871 118.600 0.057 0.000 2.419 345 c HA -0.030 4.542 4.570 0.002 0.000 0.283 345 c C 2.505 176.666 174.090 0.119 0.000 1.373 345 c CA 1.076 57.391 56.329 -0.023 0.000 1.781 345 c CB -1.370 41.033 42.510 -0.179 0.000 1.886 345 c HN 0.995 nan 8.230 nan 0.000 0.520 346 G N 0.062 108.942 108.800 0.134 0.000 2.813 346 G HA2 0.009 3.970 3.960 0.002 0.000 0.209 346 G HA3 0.009 3.970 3.960 0.002 0.000 0.209 346 G C 0.588 175.604 174.900 0.193 0.000 1.150 346 G CA 0.136 45.321 45.100 0.142 0.000 0.785 346 G HN 0.489 nan 8.290 nan 0.000 0.535 347 E N 0.645 121.001 120.200 0.260 0.000 2.392 347 E HA 0.227 4.578 4.350 0.002 0.000 0.256 347 E C -0.217 176.566 176.600 0.306 0.000 1.145 347 E CA 0.114 56.649 56.400 0.226 0.000 0.929 347 E CB 0.890 30.694 29.700 0.172 0.000 0.998 347 E HN 0.162 nan 8.360 nan 0.000 0.442 348 K N 2.225 122.725 120.400 0.168 0.000 2.213 348 K HA 0.390 4.711 4.320 0.002 0.000 0.270 348 K C 0.109 176.710 176.600 0.000 0.000 1.002 348 K CA -0.627 55.756 56.287 0.161 0.000 0.868 348 K CB 1.260 33.831 32.500 0.119 0.000 1.093 348 K HN 0.139 nan 8.250 nan 0.000 0.454 349 R N 1.557 122.015 120.500 -0.070 0.000 2.836 349 R HA 0.346 4.687 4.340 0.002 0.000 0.269 349 R C -0.775 175.473 176.300 -0.086 0.000 1.010 349 R CA -1.373 54.554 56.100 -0.289 0.000 0.930 349 R CB 0.896 30.613 30.300 -0.971 0.000 1.218 349 R HN 0.419 nan 8.270 nan 0.000 0.473 350 L N 1.422 122.582 121.223 -0.105 0.000 2.540 350 L HA 0.034 4.375 4.340 0.002 0.000 0.276 350 L C -0.518 176.326 176.870 -0.043 0.000 1.212 350 L CA 0.410 55.212 54.840 -0.063 0.000 0.893 350 L CB 0.520 42.528 42.059 -0.085 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.466 126.334 119.914 -0.077 0.000 2.432 351 V HA 0.355 4.476 4.120 0.002 0.000 0.271 351 V C -0.105 175.920 176.094 -0.116 0.000 1.046 351 V CA -0.400 61.852 62.300 -0.080 0.000 0.945 351 V CB 1.119 32.849 31.823 -0.155 0.000 0.992 351 V HN 0.539 nan 8.190 nan 0.000 0.471 352 V N 4.706 124.585 119.914 -0.057 0.000 2.525 352 V HA 0.418 4.539 4.120 0.002 0.000 0.299 352 V C -0.158 175.936 176.094 -0.001 0.000 1.034 352 V CA -0.501 61.779 62.300 -0.033 0.000 0.863 352 V CB 1.778 33.565 31.823 -0.061 0.000 0.999 352 V HN 0.964 nan 8.190 nan 0.000 0.423 353 c N 3.613 122.222 118.600 0.015 0.000 2.401 353 c HA 0.802 5.373 4.570 0.002 0.000 0.356 353 c C 0.194 174.209 174.090 -0.125 0.000 1.192 353 c CA -0.705 55.552 56.329 -0.120 0.000 2.028 353 c CB 1.254 43.618 42.510 -0.244 0.000 2.344 353 c HN 1.019 nan 8.230 nan 0.000 0.525 354 E N 0.341 120.316 120.200 -0.376 0.000 2.256 354 E HA 0.801 5.152 4.350 0.002 0.000 0.267 354 E C -1.661 174.487 176.600 -0.753 0.000 0.892 354 E CA -0.360 55.815 56.400 -0.376 0.000 0.775 354 E CB 1.419 30.959 29.700 -0.266 0.000 1.207 354 E HN 0.530 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.884 119.950 -0.110 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574