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 1zxc_1_B DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYVGSPR ANSHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERSN 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.414 177.300 0.191 0.000 1.155 218 P CA 0.000 63.300 63.100 0.334 0.000 0.800 218 P CB 0.000 31.831 31.700 0.219 0.000 0.726 219 D N 3.873 124.375 120.400 0.171 0.000 2.396 219 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 219 D C -1.299 174.994 176.300 -0.011 0.000 1.121 219 D CA -2.182 51.870 54.000 0.086 0.000 0.853 219 D CB 1.651 42.518 40.800 0.113 0.000 1.043 219 D HN 0.056 nan 8.370 nan 0.000 0.500 220 P HA -0.097 nan 4.420 nan 0.000 0.229 220 P C 1.077 178.349 177.300 -0.046 0.000 1.150 220 P CA 0.764 63.830 63.100 -0.058 0.000 0.765 220 P CB 0.221 31.906 31.700 -0.025 0.000 0.783 221 M N -1.387 118.204 119.600 -0.015 0.000 2.414 221 M HA 0.095 4.575 4.480 -0.000 0.000 0.251 221 M C 0.739 177.051 176.300 0.020 0.000 1.116 221 M CA 0.695 55.996 55.300 0.001 0.000 1.056 221 M CB 0.506 33.115 32.600 0.014 0.000 1.388 221 M HN -0.259 nan 8.290 nan 0.000 0.487 222 K N 0.993 121.410 120.400 0.028 0.000 3.271 222 K HA 0.252 4.572 4.320 -0.000 0.000 0.192 222 K C -0.383 176.288 176.600 0.118 0.000 1.108 222 K CA 0.030 56.385 56.287 0.113 0.000 0.902 222 K CB -0.007 32.569 32.500 0.126 0.000 0.889 222 K HN 0.476 nan 8.250 nan 0.000 0.520 223 N N -1.262 117.396 118.700 -0.070 0.000 2.181 223 N HA 0.014 4.754 4.740 -0.000 0.000 0.207 223 N C -0.354 175.057 175.510 -0.164 0.000 1.182 223 N CA -0.325 52.468 53.050 -0.429 0.000 0.893 223 N CB 0.692 38.766 38.487 -0.689 0.000 1.032 223 N HN -0.193 nan 8.380 nan 0.000 0.513 224 T N 0.924 115.413 114.554 -0.109 0.000 2.792 224 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 224 T C -0.950 173.518 174.700 -0.387 0.000 0.990 224 T CA -0.512 61.470 62.100 -0.196 0.000 0.960 224 T CB 1.957 70.757 68.868 -0.112 0.000 0.939 224 T HN 0.194 nan 8.240 nan 0.000 0.439 225 c N 6.338 124.611 118.600 -0.546 0.000 2.192 225 c HA 0.352 4.922 4.570 -0.000 0.000 0.337 225 c C 0.341 174.295 174.090 -0.227 0.000 1.103 225 c CA -1.098 54.887 56.329 -0.574 0.000 1.581 225 c CB -1.661 40.440 42.510 -0.681 0.000 2.070 225 c HN 0.612 nan 8.230 nan 0.000 0.485 226 K N 5.433 125.743 120.400 -0.149 0.000 2.412 226 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 226 K C -0.253 176.321 176.600 -0.043 0.000 1.027 226 K CA 0.358 56.601 56.287 -0.073 0.000 0.989 226 K CB 0.487 32.958 32.500 -0.048 0.000 0.935 226 K HN 0.712 nan 8.250 nan 0.000 0.475 227 L N 3.112 124.328 121.223 -0.013 0.000 2.334 227 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 227 L C -0.185 176.715 176.870 0.051 0.000 1.014 227 L CA -1.416 53.440 54.840 0.027 0.000 0.815 227 L CB 1.406 43.493 42.059 0.046 0.000 1.268 227 L HN 0.332 nan 8.230 nan 0.000 0.428 228 L N 3.702 124.969 121.223 0.074 0.000 2.265 228 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 228 L C -0.622 176.350 176.870 0.169 0.000 1.058 228 L CA 0.055 54.955 54.840 0.101 0.000 0.809 228 L CB 1.290 43.399 42.059 0.083 0.000 1.179 228 L HN 0.276 nan 8.230 nan 0.000 0.429 229 V N 6.316 126.331 119.914 0.169 0.000 2.384 229 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 229 V C -0.354 175.864 176.094 0.206 0.000 1.020 229 V CA -0.584 61.853 62.300 0.229 0.000 0.850 229 V CB 1.669 33.609 31.823 0.195 0.000 0.987 229 V HN 0.532 nan 8.190 nan 0.000 0.436 230 V N 4.202 124.249 119.914 0.222 0.000 2.448 230 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 230 V C 0.293 176.469 176.094 0.138 0.000 1.025 230 V CA -0.603 61.815 62.300 0.196 0.000 0.859 230 V CB 1.802 33.794 31.823 0.283 0.000 0.988 230 V HN 0.933 nan 8.190 nan 0.000 0.431 231 A N 3.784 126.689 122.820 0.143 0.000 2.258 231 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 231 A C -0.071 177.651 177.584 0.230 0.000 1.279 231 A CA -0.660 51.455 52.037 0.130 0.000 0.876 231 A CB 0.398 19.495 19.000 0.161 0.000 1.170 231 A HN 0.918 nan 8.150 nan 0.000 0.520 232 D N 1.589 122.130 120.400 0.234 0.000 2.414 232 D HA -0.037 4.603 4.640 -0.000 0.000 0.251 232 D C 1.299 177.726 176.300 0.211 0.000 1.252 232 D CA 0.176 54.311 54.000 0.226 0.000 0.999 232 D CB 0.090 40.992 40.800 0.170 0.000 1.093 232 D HN 0.694 nan 8.370 nan 0.000 0.515 233 H N -0.224 118.975 119.070 0.215 0.000 2.457 233 H HA -0.014 4.542 4.556 -0.000 0.000 0.294 233 H C 1.449 176.928 175.328 0.251 0.000 1.064 233 H CA 0.914 57.083 56.048 0.202 0.000 1.330 233 H CB -0.116 29.716 29.762 0.117 0.000 1.395 233 H HN 0.361 nan 8.280 nan 0.000 0.541 234 R N -0.078 120.261 120.500 -0.268 0.000 2.062 234 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 234 R C 2.357 178.815 176.300 0.263 0.000 1.136 234 R CA 1.550 57.724 56.100 0.125 0.000 0.948 234 R CB -0.606 29.783 30.300 0.148 0.000 0.845 234 R HN 0.241 nan 8.270 nan 0.000 0.430 235 F N 0.897 120.929 119.950 0.137 0.000 2.102 235 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 235 F C 2.339 178.155 175.800 0.028 0.000 1.105 235 F CA 1.394 59.461 58.000 0.111 0.000 1.239 235 F CB -0.454 38.636 39.000 0.151 0.000 0.991 235 F HN -0.023 nan 8.300 nan 0.000 0.474 236 Y N 0.988 121.388 120.300 0.167 0.000 2.081 236 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 236 Y C 2.738 178.544 175.900 -0.157 0.000 1.163 236 Y CA 2.485 60.607 58.100 0.037 0.000 1.135 236 Y CB -0.696 37.816 38.460 0.087 0.000 0.970 236 Y HN 0.061 nan 8.280 nan 0.000 0.498 237 R N -0.929 119.474 120.500 -0.162 0.000 2.070 237 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 237 R C 1.969 177.857 176.300 -0.686 0.000 1.138 237 R CA 2.529 58.335 56.100 -0.490 0.000 0.936 237 R CB -0.927 28.979 30.300 -0.658 0.000 0.839 237 R HN 0.531 nan 8.270 nan 0.000 0.429 238 Y N -1.672 118.353 120.300 -0.458 0.000 2.343 238 Y HA 0.091 4.641 4.550 -0.000 0.000 0.294 238 Y C 2.169 177.590 175.900 -0.799 0.000 1.122 238 Y CA 0.292 57.983 58.100 -0.682 0.000 1.173 238 Y CB 0.056 37.851 38.460 -1.108 0.000 1.077 238 Y HN -0.025 nan 8.280 nan 0.000 0.542 239 M N -0.756 118.339 119.600 -0.842 0.000 2.248 239 M HA 0.097 4.577 4.480 -0.000 0.000 0.265 239 M C 2.008 177.843 176.300 -0.776 0.000 1.079 239 M CA 1.252 55.944 55.300 -1.015 0.000 1.150 239 M CB -1.329 30.137 32.600 -1.889 0.000 1.366 239 M HN 0.310 nan 8.290 nan 0.000 0.433 240 G N -0.417 107.983 108.800 -0.667 0.000 3.141 240 G HA2 0.075 4.035 3.960 -0.000 0.000 0.218 240 G HA3 0.075 4.035 3.960 -0.000 0.000 0.218 240 G C 0.623 175.267 174.900 -0.427 0.000 1.170 240 G CA -0.315 44.520 45.100 -0.441 0.000 0.769 240 G HN 0.537 nan 8.290 nan 0.000 0.546 241 R N -1.371 118.871 120.500 -0.431 0.000 3.641 241 R HA -0.207 4.133 4.340 -0.000 0.000 0.286 241 R C 1.492 177.547 176.300 -0.409 0.000 1.153 241 R CA 0.481 56.373 56.100 -0.347 0.000 0.775 241 R CB -2.046 28.116 30.300 -0.231 0.000 1.215 241 R HN 1.047 nan 8.270 nan 0.000 0.474 242 G N -0.145 108.255 108.800 -0.665 0.000 2.203 242 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 242 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 242 G C -0.186 174.286 174.900 -0.713 0.000 1.012 242 G CA 0.897 45.492 45.100 -0.842 0.000 0.749 242 G HN 0.557 nan 8.290 nan 0.000 0.512 243 E N -0.706 119.125 120.200 -0.615 0.000 2.199 243 E HA 0.370 4.720 4.350 -0.000 0.000 0.265 243 E C 0.852 177.421 176.600 -0.053 0.000 0.882 243 E CA -0.610 55.668 56.400 -0.204 0.000 0.759 243 E CB 1.767 31.391 29.700 -0.127 0.000 1.148 243 E HN 0.258 nan 8.360 nan 0.000 0.412 244 E N 2.180 122.507 120.200 0.212 0.000 2.047 244 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 244 E C 1.777 178.463 176.600 0.144 0.000 0.987 244 E CA 1.742 58.312 56.400 0.283 0.000 0.799 244 E CB 0.167 30.008 29.700 0.234 0.000 0.752 244 E HN 0.547 nan 8.360 nan 0.000 0.449 245 S N -0.060 115.693 115.700 0.088 0.000 2.359 245 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 245 S C 2.148 176.783 174.600 0.058 0.000 1.039 245 S CA 1.993 60.230 58.200 0.062 0.000 1.042 245 S CB -1.032 62.191 63.200 0.039 0.000 0.915 245 S HN 0.219 nan 8.310 nan 0.000 0.439 246 T N 1.971 116.543 114.554 0.030 0.000 2.746 246 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 246 T C 2.036 176.776 174.700 0.067 0.000 1.039 246 T CA 1.954 64.067 62.100 0.022 0.000 1.142 246 T CB -1.102 67.739 68.868 -0.046 0.000 0.866 246 T HN 0.623 nan 8.240 nan 0.000 0.444 247 T N 1.840 116.432 114.554 0.064 0.000 2.708 247 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 247 T C 2.301 177.135 174.700 0.224 0.000 1.037 247 T CA 1.739 63.945 62.100 0.176 0.000 1.146 247 T CB -0.746 68.272 68.868 0.249 0.000 0.865 247 T HN 0.407 nan 8.240 nan 0.000 0.435 248 T N 2.749 117.397 114.554 0.158 0.000 2.674 248 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 248 T C 2.066 176.822 174.700 0.093 0.000 1.039 248 T CA 1.136 63.304 62.100 0.114 0.000 1.150 248 T CB -0.450 68.472 68.868 0.090 0.000 0.864 248 T HN 0.317 nan 8.240 nan 0.000 0.427 249 N N 0.607 119.361 118.700 0.090 0.000 2.104 249 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 249 N C 1.580 177.133 175.510 0.071 0.000 1.024 249 N CA 1.174 54.262 53.050 0.063 0.000 0.853 249 N CB -0.705 37.814 38.487 0.053 0.000 1.008 249 N HN 0.516 nan 8.380 nan 0.000 0.424 250 Y N 1.567 121.874 120.300 0.013 0.000 2.128 250 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 250 Y C 2.234 178.117 175.900 -0.028 0.000 1.154 250 Y CA 1.480 59.590 58.100 0.018 0.000 1.149 250 Y CB -0.284 38.214 38.460 0.064 0.000 0.976 250 Y HN -0.018 nan 8.280 nan 0.000 0.505 251 L N -0.564 120.750 121.223 0.151 0.000 2.109 251 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 251 L C 2.359 179.153 176.870 -0.126 0.000 1.086 251 L CA 1.032 55.798 54.840 -0.123 0.000 0.760 251 L CB -0.443 41.480 42.059 -0.227 0.000 0.910 251 L HN 0.305 nan 8.230 nan 0.000 0.437 252 I N -0.219 120.319 120.570 -0.053 0.000 2.226 252 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 252 I C 2.488 178.565 176.117 -0.067 0.000 1.100 252 I CA 1.393 62.667 61.300 -0.044 0.000 1.374 252 I CB -0.206 37.786 38.000 -0.014 0.000 1.057 252 I HN 0.298 nan 8.210 nan 0.000 0.413 253 E N 0.591 120.733 120.200 -0.097 0.000 2.072 253 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 253 E C 2.249 178.762 176.600 -0.145 0.000 0.985 253 E CA 1.093 57.421 56.400 -0.120 0.000 0.801 253 E CB -0.166 29.445 29.700 -0.149 0.000 0.750 253 E HN 0.457 nan 8.360 nan 0.000 0.452 254 L N 1.252 122.345 121.223 -0.216 0.000 1.994 254 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 254 L C 2.289 179.121 176.870 -0.063 0.000 1.071 254 L CA 1.167 55.905 54.840 -0.170 0.000 0.745 254 L CB -0.155 41.781 42.059 -0.205 0.000 0.892 254 L HN 0.093 nan 8.230 nan 0.000 0.431 255 I N 0.338 120.872 120.570 -0.060 0.000 2.208 255 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 255 I C 2.275 178.386 176.117 -0.009 0.000 1.097 255 I CA 2.016 63.307 61.300 -0.014 0.000 1.363 255 I CB -1.471 36.522 38.000 -0.012 0.000 1.051 255 I HN 0.485 nan 8.210 nan 0.000 0.413 256 D N 0.851 121.238 120.400 -0.023 0.000 2.123 256 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 256 D C 2.365 178.667 176.300 0.005 0.000 0.992 256 D CA 1.400 55.394 54.000 -0.011 0.000 0.833 256 D CB 0.050 40.837 40.800 -0.021 0.000 0.954 256 D HN 0.171 nan 8.370 nan 0.000 0.455 257 R N -0.267 120.229 120.500 -0.006 0.000 2.081 257 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 257 R C 2.431 178.762 176.300 0.052 0.000 1.131 257 R CA 1.207 57.312 56.100 0.008 0.000 0.960 257 R CB -0.381 29.910 30.300 -0.015 0.000 0.856 257 R HN 0.196 nan 8.270 nan 0.000 0.436 258 V N 1.321 121.278 119.914 0.072 0.000 2.343 258 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 258 V C 1.918 178.149 176.094 0.227 0.000 1.051 258 V CA 2.039 64.432 62.300 0.154 0.000 1.036 258 V CB -0.535 31.369 31.823 0.135 0.000 0.654 258 V HN 0.291 nan 8.190 nan 0.000 0.451 259 D N 0.265 120.735 120.400 0.116 0.000 2.158 259 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 259 D C 1.776 178.169 176.300 0.154 0.000 0.995 259 D CA 1.408 55.477 54.000 0.114 0.000 0.846 259 D CB -0.168 40.655 40.800 0.038 0.000 0.941 259 D HN 0.422 nan 8.370 nan 0.000 0.456 260 D N -0.192 120.270 120.400 0.104 0.000 2.104 260 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 260 D C 2.316 178.663 176.300 0.079 0.000 0.994 260 D CA 0.683 54.726 54.000 0.072 0.000 0.830 260 D CB -0.340 40.483 40.800 0.039 0.000 0.959 260 D HN 0.372 nan 8.370 nan 0.000 0.452 261 I N -0.005 120.627 120.570 0.103 0.000 2.208 261 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 261 I C 2.236 178.375 176.117 0.036 0.000 1.097 261 I CA 1.129 62.463 61.300 0.056 0.000 1.363 261 I CB -0.301 37.728 38.000 0.049 0.000 1.051 261 I HN 0.010 nan 8.210 nan 0.000 0.413 262 Y N 0.687 121.043 120.300 0.093 0.000 2.109 262 Y HA -0.172 4.378 4.550 -0.000 0.000 0.285 262 Y C 2.832 178.786 175.900 0.090 0.000 1.131 262 Y CA 1.420 59.600 58.100 0.132 0.000 1.121 262 Y CB -0.515 38.011 38.460 0.110 0.000 0.987 262 Y HN -0.066 nan 8.280 nan 0.000 0.495 263 R N 0.091 120.730 120.500 0.231 0.000 2.103 263 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 263 R C 1.569 177.893 176.300 0.041 0.000 1.142 263 R CA 1.712 57.895 56.100 0.138 0.000 0.960 263 R CB -0.338 30.014 30.300 0.086 0.000 0.858 263 R HN 0.405 nan 8.270 nan 0.000 0.439 264 N N -0.239 118.455 118.700 -0.010 0.000 2.463 264 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 264 N C 0.022 175.433 175.510 -0.165 0.000 1.078 264 N CA 0.555 53.567 53.050 -0.064 0.000 0.902 264 N CB 0.177 38.639 38.487 -0.042 0.000 0.970 264 N HN 0.055 nan 8.380 nan 0.000 0.451 265 T N 1.391 115.763 114.554 -0.303 0.000 2.834 265 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 265 T C 0.260 174.536 174.700 -0.705 0.000 0.966 265 T CA -0.310 61.428 62.100 -0.604 0.000 1.141 265 T CB 0.843 69.053 68.868 -1.097 0.000 0.905 265 T HN 0.106 nan 8.240 nan 0.000 0.535 266 A N 3.718 126.257 122.820 -0.469 0.000 2.316 266 A HA 0.351 4.671 4.320 -0.000 0.000 0.311 266 A C 0.685 178.100 177.584 -0.281 0.000 1.339 266 A CA -0.790 51.076 52.037 -0.285 0.000 0.960 266 A CB -0.111 18.814 19.000 -0.125 0.000 1.152 266 A HN 1.119 nan 8.150 nan 0.000 0.547 267 W N 1.127 122.463 121.300 0.061 0.000 2.425 267 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 267 W C 1.264 177.615 176.519 -0.280 0.000 1.231 267 W CA 1.049 58.401 57.345 0.012 0.000 1.248 267 W CB 0.246 29.861 29.460 0.258 0.000 1.117 267 W HN 0.819 nan 8.180 nan 0.000 0.568 268 D N -1.176 119.109 120.400 -0.191 0.000 2.368 268 D HA -0.032 4.607 4.640 -0.000 0.000 0.218 268 D C 0.252 176.429 176.300 -0.205 0.000 1.112 268 D CA 0.138 53.844 54.000 -0.490 0.000 0.834 268 D CB -0.965 39.439 40.800 -0.660 0.000 0.953 268 D HN 0.008 nan 8.370 nan 0.000 0.505 269 N N -0.420 118.208 118.700 -0.120 0.000 2.741 269 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 269 N C 0.242 175.721 175.510 -0.051 0.000 1.112 269 N CA 1.103 54.105 53.050 -0.081 0.000 0.750 269 N CB -1.220 37.224 38.487 -0.071 0.000 1.119 269 N HN 0.607 nan 8.380 nan 0.000 0.561 270 A N -0.570 122.231 122.820 -0.031 0.000 2.841 270 A HA 0.771 5.091 4.320 -0.000 0.000 0.188 270 A C 1.363 178.975 177.584 0.047 0.000 1.149 270 A CA 0.496 52.536 52.037 0.005 0.000 1.384 270 A CB -0.434 18.570 19.000 0.006 0.000 1.874 270 A HN 0.188 nan 8.150 nan 0.000 0.643 271 G N -1.075 107.785 108.800 0.099 0.000 3.126 271 G HA2 0.328 4.288 3.960 -0.000 0.000 0.224 271 G HA3 0.328 4.288 3.960 -0.000 0.000 0.224 271 G C -0.128 174.914 174.900 0.238 0.000 1.142 271 G CA 0.054 45.236 45.100 0.135 0.000 0.759 271 G HN 0.258 nan 8.290 nan 0.000 0.550 272 F N 3.014 123.025 119.950 0.100 0.000 2.659 272 F HA 0.366 4.893 4.527 -0.000 0.000 0.360 272 F C 1.001 176.984 175.800 0.304 0.000 1.218 272 F CA -0.832 57.301 58.000 0.222 0.000 1.317 272 F CB -0.418 38.699 39.000 0.194 0.000 1.697 272 F HN 0.120 nan 8.300 nan 0.000 0.637 273 K N -0.718 119.781 120.400 0.166 0.000 2.409 273 K HA 0.855 5.175 4.320 -0.000 0.000 0.252 273 K C 0.518 177.214 176.600 0.159 0.000 1.036 273 K CA -0.657 55.715 56.287 0.143 0.000 0.871 273 K CB 1.539 34.050 32.500 0.018 0.000 1.374 273 K HN 0.106 nan 8.250 nan 0.000 0.459 274 G N -0.734 108.148 108.800 0.137 0.000 2.176 274 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 274 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 274 G C -0.899 174.022 174.900 0.035 0.000 0.986 274 G CA -0.093 45.035 45.100 0.047 0.000 0.643 274 G HN 0.450 nan 8.290 nan 0.000 0.522 275 Y N 1.214 121.641 120.300 0.213 0.000 2.359 275 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 275 Y C 1.144 177.275 175.900 0.387 0.000 1.058 275 Y CA 1.043 59.353 58.100 0.351 0.000 1.244 275 Y CB 1.550 40.336 38.460 0.543 0.000 1.187 275 Y HN 0.458 nan 8.280 nan 0.000 0.510 276 G N 2.632 111.624 108.800 0.321 0.000 2.664 276 G HA2 0.592 4.552 3.960 -0.000 0.000 0.303 276 G HA3 0.592 4.552 3.960 -0.000 0.000 0.303 276 G C -1.607 173.285 174.900 -0.013 0.000 1.243 276 G CA -0.827 44.375 45.100 0.170 0.000 0.826 276 G HN 0.658 nan 8.290 nan 0.000 0.498 277 I N -2.509 118.005 120.570 -0.092 0.000 2.647 277 I HA 0.800 4.970 4.170 -0.000 0.000 0.295 277 I C -1.415 174.656 176.117 -0.076 0.000 1.078 277 I CA -0.911 60.314 61.300 -0.125 0.000 1.048 277 I CB 2.413 40.294 38.000 -0.199 0.000 1.239 277 I HN 0.482 nan 8.210 nan 0.000 0.421 278 Q N 4.836 124.595 119.800 -0.068 0.000 2.359 278 Q HA 0.559 4.899 4.340 -0.000 0.000 0.274 278 Q C -1.204 174.780 176.000 -0.027 0.000 1.074 278 Q CA -0.903 54.876 55.803 -0.040 0.000 0.810 278 Q CB 3.555 32.270 28.738 -0.038 0.000 1.342 278 Q HN 0.670 nan 8.270 nan 0.000 0.427 279 I N 2.320 122.885 120.570 -0.010 0.000 2.517 279 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 279 I C 1.281 177.400 176.117 0.005 0.000 1.106 279 I CA 0.346 61.651 61.300 0.008 0.000 1.402 279 I CB 0.671 38.682 38.000 0.017 0.000 1.399 279 I HN 0.766 nan 8.210 nan 0.000 0.535 280 E N 5.300 125.505 120.200 0.008 0.000 2.060 280 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 280 E C -0.011 176.598 176.600 0.015 0.000 0.974 280 E CA 1.360 57.763 56.400 0.004 0.000 0.808 280 E CB 0.459 30.157 29.700 -0.003 0.000 0.768 280 E HN 0.494 nan 8.360 nan 0.000 0.453 281 Q N -0.025 119.792 119.800 0.029 0.000 2.309 281 Q HA 0.383 4.723 4.340 -0.000 0.000 0.273 281 Q C -1.001 175.035 176.000 0.059 0.000 1.040 281 Q CA -0.424 55.401 55.803 0.038 0.000 0.834 281 Q CB 2.109 30.867 28.738 0.033 0.000 1.345 281 Q HN 0.217 nan 8.270 nan 0.000 0.414 282 I N 2.138 122.743 120.570 0.059 0.000 2.412 282 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 282 I C 0.034 176.201 176.117 0.084 0.000 0.987 282 I CA -0.833 60.512 61.300 0.075 0.000 1.180 282 I CB 1.264 39.301 38.000 0.062 0.000 1.340 282 I HN 0.148 nan 8.210 nan 0.000 0.455 283 R N 6.553 127.118 120.500 0.109 0.000 2.435 283 R HA 0.486 4.826 4.340 -0.000 0.000 0.308 283 R C -1.119 175.258 176.300 0.128 0.000 0.975 283 R CA -0.847 55.321 56.100 0.114 0.000 0.867 283 R CB 1.969 32.352 30.300 0.139 0.000 1.171 283 R HN 0.435 nan 8.270 nan 0.000 0.470 284 I N 4.957 125.587 120.570 0.101 0.000 2.353 284 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 284 I C 0.455 176.589 176.117 0.028 0.000 0.992 284 I CA -0.838 60.523 61.300 0.103 0.000 1.268 284 I CB 1.069 39.144 38.000 0.126 0.000 1.387 284 I HN 0.380 nan 8.210 nan 0.000 0.478 285 L N 6.875 128.124 121.223 0.044 0.000 2.283 285 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 285 L C 1.311 178.083 176.870 -0.164 0.000 1.033 285 L CA -0.483 54.352 54.840 -0.008 0.000 0.848 285 L CB 0.668 42.792 42.059 0.108 0.000 1.226 285 L HN 0.543 nan 8.230 nan 0.000 0.429 286 K N 0.963 121.120 120.400 -0.406 0.000 2.288 286 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 286 K C 0.576 176.974 176.600 -0.336 0.000 1.048 286 K CA 0.570 56.331 56.287 -0.877 0.000 0.956 286 K CB 0.141 32.185 32.500 -0.761 0.000 0.746 286 K HN 0.697 nan 8.250 nan 0.000 0.461 287 S N 0.199 115.819 115.700 -0.133 0.000 2.588 287 S HA 0.439 4.909 4.470 -0.000 0.000 0.275 287 S C -3.029 171.504 174.600 -0.112 0.000 1.130 287 S CA -1.956 56.200 58.200 -0.073 0.000 0.855 287 S CB 2.132 65.276 63.200 -0.094 0.000 1.116 287 S HN -0.220 nan 8.310 nan 0.000 0.472 288 P HA 0.158 nan 4.420 nan 0.000 0.267 288 P C -0.810 176.361 177.300 -0.215 0.000 1.200 288 P CA -0.018 62.766 63.100 -0.526 0.000 0.772 288 P CB 0.231 31.540 31.700 -0.651 0.000 0.855 289 Q N 1.535 121.242 119.800 -0.155 0.000 2.296 289 Q HA 0.070 4.410 4.340 -0.000 0.000 0.262 289 Q C -0.254 175.661 176.000 -0.140 0.000 0.981 289 Q CA 0.092 55.771 55.803 -0.206 0.000 0.905 289 Q CB 0.164 28.635 28.738 -0.446 0.000 1.186 289 Q HN 0.301 nan 8.270 nan 0.000 0.399 290 E N 2.777 122.900 120.200 -0.128 0.000 2.328 290 E HA 0.244 4.594 4.350 -0.000 0.000 0.265 290 E C -1.041 175.521 176.600 -0.062 0.000 1.057 290 E CA -0.339 56.014 56.400 -0.078 0.000 0.916 290 E CB 0.331 29.991 29.700 -0.067 0.000 0.993 290 E HN 0.479 nan 8.360 nan 0.000 0.446 291 V N 1.967 121.867 119.914 -0.024 0.000 2.459 291 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 291 V C -0.039 176.060 176.094 0.009 0.000 1.029 291 V CA -1.173 61.130 62.300 0.005 0.000 0.874 291 V CB 1.457 33.304 31.823 0.041 0.000 0.985 291 V HN 0.519 nan 8.190 nan 0.000 0.438 292 K N 4.337 124.745 120.400 0.012 0.000 2.440 292 K HA 0.238 4.558 4.320 -0.000 0.000 0.270 292 K C -2.303 174.307 176.600 0.017 0.000 0.980 292 K CA -1.125 55.170 56.287 0.013 0.000 0.953 292 K CB 0.168 32.678 32.500 0.016 0.000 0.925 292 K HN 0.578 nan 8.250 nan 0.000 0.497 293 P HA -0.128 nan 4.420 nan 0.000 0.258 293 P C 0.586 177.897 177.300 0.017 0.000 1.172 293 P CA 0.965 64.074 63.100 0.015 0.000 0.762 293 P CB 0.265 31.972 31.700 0.012 0.000 0.764 294 G N 2.534 111.345 108.800 0.019 0.000 2.213 294 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 294 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 294 G C -0.051 174.854 174.900 0.009 0.000 0.991 294 G CA 0.216 45.327 45.100 0.018 0.000 0.629 294 G HN 0.706 nan 8.290 nan 0.000 0.517 295 E N 0.866 121.075 120.200 0.015 0.000 2.216 295 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 295 E C -0.023 176.591 176.600 0.022 0.000 0.997 295 E CA -1.044 55.367 56.400 0.019 0.000 0.817 295 E CB 1.319 31.049 29.700 0.050 0.000 1.096 295 E HN 0.284 nan 8.360 nan 0.000 0.393 296 K N 3.455 123.850 120.400 -0.008 0.000 2.274 296 K HA 0.310 4.630 4.320 -0.000 0.000 0.262 296 K C -1.733 174.995 176.600 0.214 0.000 0.961 296 K CA -0.730 55.574 56.287 0.029 0.000 0.833 296 K CB 1.443 33.777 32.500 -0.276 0.000 1.102 296 K HN 0.820 nan 8.250 nan 0.000 0.436 297 H N 2.041 121.233 119.070 0.203 0.000 2.573 297 H HA 0.206 4.762 4.556 -0.000 0.000 0.351 297 H C 0.787 176.301 175.328 0.310 0.000 1.163 297 H CA -0.613 55.562 56.048 0.212 0.000 1.205 297 H CB 1.064 30.869 29.762 0.071 0.000 1.605 297 H HN 0.621 nan 8.280 nan 0.000 0.525 298 Y N 1.844 122.071 120.300 -0.122 0.000 2.274 298 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 298 Y C 1.296 177.307 175.900 0.184 0.000 1.145 298 Y CA 1.371 59.404 58.100 -0.112 0.000 1.203 298 Y CB -0.323 38.014 38.460 -0.206 0.000 0.984 298 Y HN 0.507 nan 8.280 nan 0.000 0.533 299 N N 1.081 119.721 118.700 -0.101 0.000 2.268 299 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 299 N C 0.306 176.029 175.510 0.354 0.000 1.124 299 N CA -0.121 53.018 53.050 0.149 0.000 0.838 299 N CB -0.251 38.182 38.487 -0.090 0.000 0.994 299 N HN 0.559 nan 8.380 nan 0.000 0.489 300 M N -1.068 118.760 119.600 0.379 0.000 2.240 300 M HA 0.239 4.719 4.480 -0.000 0.000 0.317 300 M C 0.966 177.478 176.300 0.354 0.000 1.087 300 M CA 0.226 55.689 55.300 0.273 0.000 1.176 300 M CB 0.996 33.763 32.600 0.279 0.000 1.439 300 M HN -0.022 nan 8.290 nan 0.000 0.452 301 A N 2.720 125.625 122.820 0.142 0.000 2.015 301 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 301 A C 0.825 178.566 177.584 0.260 0.000 1.163 301 A CA 0.976 53.109 52.037 0.159 0.000 0.646 301 A CB -0.272 18.726 19.000 -0.003 0.000 0.806 301 A HN 0.853 nan 8.150 nan 0.000 0.448 302 K N 0.712 121.234 120.400 0.204 0.000 2.098 302 K HA 0.449 4.769 4.320 -0.000 0.000 0.261 302 K C -0.314 176.358 176.600 0.119 0.000 0.987 302 K CA -0.366 56.002 56.287 0.135 0.000 0.916 302 K CB 1.173 33.709 32.500 0.061 0.000 1.039 302 K HN 0.158 nan 8.250 nan 0.000 0.455 303 S N 1.199 116.907 115.700 0.014 0.000 2.580 303 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 303 S C -0.942 173.366 174.600 -0.487 0.000 1.329 303 S CA -0.406 57.666 58.200 -0.214 0.000 1.036 303 S CB 0.198 63.374 63.200 -0.039 0.000 0.919 303 S HN 0.474 nan 8.310 nan 0.000 0.515 304 Y N 3.451 123.016 120.300 -1.224 0.000 2.492 304 Y HA 0.442 4.992 4.550 -0.000 0.000 0.346 304 Y C -2.305 173.284 175.900 -0.518 0.000 0.997 304 Y CA -2.182 55.341 58.100 -0.963 0.000 1.025 304 Y CB 2.128 39.739 38.460 -1.414 0.000 1.263 304 Y HN 0.407 nan 8.280 nan 0.000 0.454 305 P HA 0.043 nan 4.420 nan 0.000 0.249 305 P C -0.845 176.128 177.300 -0.546 0.000 1.229 305 P CA 0.702 63.023 63.100 -1.297 0.000 0.788 305 P CB 0.208 31.300 31.700 -1.013 0.000 1.072 306 N N 0.952 119.446 118.700 -0.343 0.000 2.564 306 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 306 N C 1.298 176.728 175.510 -0.134 0.000 0.986 306 N CA -0.391 52.546 53.050 -0.188 0.000 0.921 306 N CB 0.889 39.300 38.487 -0.126 0.000 1.136 306 N HN -0.078 nan 8.380 nan 0.000 0.509 307 E N 2.334 122.472 120.200 -0.104 0.000 2.338 307 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 307 E C 0.177 176.763 176.600 -0.024 0.000 1.007 307 E CA 1.032 57.399 56.400 -0.055 0.000 0.849 307 E CB 0.012 29.695 29.700 -0.030 0.000 0.774 307 E HN 0.710 nan 8.360 nan 0.000 0.506 308 E N 1.216 121.398 120.200 -0.030 0.000 2.358 308 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 308 E C 0.364 176.959 176.600 -0.008 0.000 1.010 308 E CA 0.439 56.830 56.400 -0.014 0.000 0.856 308 E CB 0.102 29.791 29.700 -0.018 0.000 0.795 308 E HN 0.170 nan 8.360 nan 0.000 0.504 309 K N 1.310 121.702 120.400 -0.012 0.000 2.087 309 K HA 0.042 4.362 4.320 -0.000 0.000 0.255 309 K C 0.466 177.073 176.600 0.013 0.000 0.988 309 K CA -0.204 56.082 56.287 -0.002 0.000 0.915 309 K CB 1.308 33.810 32.500 0.003 0.000 1.043 309 K HN -0.146 nan 8.250 nan 0.000 0.457 310 D N 0.821 121.220 120.400 -0.001 0.000 2.144 310 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 310 D C -0.087 176.225 176.300 0.021 0.000 0.984 310 D CA 1.065 55.060 54.000 -0.009 0.000 0.834 310 D CB 0.342 41.096 40.800 -0.077 0.000 0.955 310 D HN 0.565 nan 8.370 nan 0.000 0.465 311 A N -1.211 121.631 122.820 0.035 0.000 2.380 311 A HA 0.529 4.849 4.320 -0.000 0.000 0.315 311 A C -0.963 176.814 177.584 0.322 0.000 1.101 311 A CA -0.771 51.341 52.037 0.124 0.000 0.771 311 A CB 0.444 19.400 19.000 -0.074 0.000 1.287 311 A HN 0.183 nan 8.150 nan 0.000 0.436 312 W N 0.700 122.145 121.300 0.242 0.000 2.034 312 W HA 0.191 4.851 4.660 -0.000 0.000 0.357 312 W C 0.892 177.569 176.519 0.263 0.000 1.326 312 W CA 0.620 58.123 57.345 0.263 0.000 1.318 312 W CB 0.380 30.027 29.460 0.312 0.000 1.193 312 W HN 0.689 nan 8.180 nan 0.000 0.620 313 D N 1.238 121.880 120.400 0.403 0.000 2.401 313 D HA -0.081 4.559 4.640 -0.000 0.000 0.254 313 D C 1.114 177.503 176.300 0.149 0.000 1.192 313 D CA 0.052 54.185 54.000 0.223 0.000 0.885 313 D CB 1.555 42.437 40.800 0.135 0.000 1.147 313 D HN 0.301 nan 8.370 nan 0.000 0.478 314 V N 5.348 125.147 119.914 -0.192 0.000 2.282 314 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 314 V C 2.500 178.421 176.094 -0.289 0.000 1.057 314 V CA 2.492 64.421 62.300 -0.618 0.000 1.032 314 V CB -0.412 30.799 31.823 -1.020 0.000 0.645 314 V HN 0.712 nan 8.190 nan 0.000 0.447 315 K N -1.081 119.225 120.400 -0.156 0.000 2.032 315 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 315 K C 2.199 178.804 176.600 0.008 0.000 1.048 315 K CA 2.388 58.619 56.287 -0.093 0.000 0.927 315 K CB -0.272 32.200 32.500 -0.046 0.000 0.712 315 K HN 0.514 nan 8.250 nan 0.000 0.441 316 M N 0.313 119.992 119.600 0.131 0.000 2.086 316 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 316 M C 2.198 178.641 176.300 0.237 0.000 1.067 316 M CA 1.076 56.548 55.300 0.287 0.000 1.116 316 M CB -0.292 32.606 32.600 0.496 0.000 1.348 316 M HN 0.190 nan 8.290 nan 0.000 0.407 317 L N 0.656 121.949 121.223 0.117 0.000 2.012 317 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 317 L C 2.240 178.979 176.870 -0.218 0.000 1.073 317 L CA 1.698 56.308 54.840 -0.383 0.000 0.748 317 L CB -0.843 40.956 42.059 -0.433 0.000 0.891 317 L HN 0.226 nan 8.230 nan 0.000 0.431 318 L N -0.379 120.756 121.223 -0.146 0.000 2.042 318 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 318 L C 2.386 179.301 176.870 0.075 0.000 1.076 318 L CA 1.889 56.676 54.840 -0.089 0.000 0.749 318 L CB -0.687 41.241 42.059 -0.219 0.000 0.893 318 L HN 0.422 nan 8.230 nan 0.000 0.432 319 E N -1.129 119.130 120.200 0.098 0.000 2.051 319 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 319 E C 2.147 178.829 176.600 0.136 0.000 0.991 319 E CA 1.286 57.784 56.400 0.163 0.000 0.799 319 E CB -0.177 29.616 29.700 0.155 0.000 0.748 319 E HN 0.504 nan 8.360 nan 0.000 0.449 320 Q N 0.488 120.349 119.800 0.102 0.000 2.030 320 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 320 Q C 1.858 177.927 176.000 0.114 0.000 0.986 320 Q CA 1.576 57.448 55.803 0.114 0.000 0.843 320 Q CB -0.446 28.316 28.738 0.040 0.000 0.904 320 Q HN 0.293 nan 8.270 nan 0.000 0.420 321 F N 0.370 120.206 119.950 -0.190 0.000 2.065 321 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 321 F C 2.171 177.837 175.800 -0.224 0.000 1.112 321 F CA 2.043 59.781 58.000 -0.437 0.000 1.212 321 F CB -0.835 37.803 39.000 -0.603 0.000 0.975 321 F HN 0.047 nan 8.300 nan 0.000 0.476 322 S N 0.206 115.794 115.700 -0.186 0.000 2.387 322 S HA -0.268 4.202 4.470 -0.000 0.000 0.230 322 S C 1.878 176.422 174.600 -0.094 0.000 1.035 322 S CA 1.654 59.751 58.200 -0.172 0.000 1.014 322 S CB -0.998 62.232 63.200 0.049 0.000 0.836 322 S HN 0.562 nan 8.310 nan 0.000 0.466 323 F N 2.270 122.149 119.950 -0.118 0.000 2.128 323 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 323 F C 1.827 177.583 175.800 -0.075 0.000 1.100 323 F CA 1.256 59.209 58.000 -0.077 0.000 1.260 323 F CB -0.096 38.882 39.000 -0.036 0.000 1.009 323 F HN 0.059 nan 8.300 nan 0.000 0.476 324 D N 0.150 120.527 120.400 -0.038 0.000 2.269 324 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 324 D C 1.713 177.939 176.300 -0.124 0.000 0.963 324 D CA 0.933 54.903 54.000 -0.051 0.000 0.864 324 D CB 0.074 40.945 40.800 0.118 0.000 0.936 324 D HN 0.320 nan 8.370 nan 0.000 0.505 325 I N -0.100 120.274 120.570 -0.327 0.000 4.018 325 I HA 0.196 4.366 4.170 -0.000 0.000 0.337 325 I C 1.811 177.765 176.117 -0.271 0.000 1.327 325 I CA -0.131 60.956 61.300 -0.356 0.000 1.100 325 I CB -0.009 37.519 38.000 -0.786 0.000 1.025 325 I HN -0.187 nan 8.210 nan 0.000 0.396 326 A N 0.136 122.816 122.820 -0.233 0.000 1.940 326 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 326 A C 2.296 179.867 177.584 -0.022 0.000 1.190 326 A CA 2.331 54.324 52.037 -0.073 0.000 0.647 326 A CB -0.635 18.292 19.000 -0.121 0.000 0.821 326 A HN 0.555 nan 8.150 nan 0.000 0.457 327 E N -0.566 119.585 120.200 -0.081 0.000 2.077 327 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 327 E C 1.871 178.405 176.600 -0.110 0.000 0.989 327 E CA 1.582 57.944 56.400 -0.063 0.000 0.800 327 E CB -0.061 29.605 29.700 -0.057 0.000 0.746 327 E HN 0.728 nan 8.360 nan 0.000 0.452 328 E N 0.002 120.132 120.200 -0.117 0.000 2.216 328 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 328 E C 1.716 178.215 176.600 -0.169 0.000 0.988 328 E CA 0.773 57.104 56.400 -0.115 0.000 0.834 328 E CB -0.015 29.645 29.700 -0.067 0.000 0.772 328 E HN 0.313 nan 8.360 nan 0.000 0.479 329 A N 0.985 123.671 122.820 -0.223 0.000 1.972 329 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 329 A C 2.243 179.549 177.584 -0.463 0.000 1.169 329 A CA 1.767 53.644 52.037 -0.267 0.000 0.635 329 A CB -0.760 18.120 19.000 -0.201 0.000 0.810 329 A HN 0.339 nan 8.150 nan 0.000 0.446 330 S N -0.781 114.484 115.700 -0.726 0.000 2.442 330 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 330 S C 1.569 175.935 174.600 -0.389 0.000 1.007 330 S CA 1.630 59.288 58.200 -0.902 0.000 0.965 330 S CB -0.156 62.578 63.200 -0.775 0.000 0.773 330 S HN 0.464 nan 8.310 nan 0.000 0.504 331 K N 0.884 121.133 120.400 -0.251 0.000 2.367 331 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 331 K C -0.001 176.540 176.600 -0.099 0.000 1.027 331 K CA 0.136 56.340 56.287 -0.138 0.000 1.075 331 K CB 0.822 33.263 32.500 -0.097 0.000 0.845 331 K HN 0.522 nan 8.250 nan 0.000 0.529 332 V N -3.800 116.047 119.914 -0.111 0.000 2.962 332 V HA 0.227 4.347 4.120 -0.000 0.000 0.313 332 V C 1.136 177.202 176.094 -0.048 0.000 1.099 332 V CA -1.344 60.919 62.300 -0.062 0.000 0.971 332 V CB 1.075 32.874 31.823 -0.039 0.000 1.028 332 V HN 0.043 nan 8.190 nan 0.000 0.430 333 c N 2.641 121.225 118.600 -0.026 0.000 2.429 333 c HA 0.237 4.807 4.570 -0.000 0.000 0.277 333 c C 0.669 174.763 174.090 0.006 0.000 1.262 333 c CA 0.970 57.294 56.329 -0.008 0.000 1.733 333 c CB -1.330 41.143 42.510 -0.062 0.000 2.010 333 c HN 0.717 nan 8.230 nan 0.000 0.483 334 L N -0.193 121.039 121.223 0.016 0.000 2.466 334 L HA 0.608 4.948 4.340 -0.000 0.000 0.258 334 L C -0.641 176.285 176.870 0.092 0.000 0.973 334 L CA -0.361 54.520 54.840 0.068 0.000 0.826 334 L CB 1.796 43.919 42.059 0.107 0.000 1.372 334 L HN 0.136 nan 8.230 nan 0.000 0.409 335 A N 0.798 123.696 122.820 0.130 0.000 2.318 335 A HA 0.714 5.034 4.320 -0.000 0.000 0.324 335 A C -1.529 176.236 177.584 0.301 0.000 1.170 335 A CA -0.302 51.852 52.037 0.196 0.000 0.810 335 A CB 0.821 19.889 19.000 0.113 0.000 1.198 335 A HN 0.801 nan 8.150 nan 0.000 0.484 336 H N 1.475 120.637 119.070 0.154 0.000 2.689 336 H HA 0.551 5.107 4.556 -0.000 0.000 0.346 336 H C -1.327 173.850 175.328 -0.251 0.000 1.037 336 H CA -0.491 55.525 56.048 -0.053 0.000 1.234 336 H CB 1.352 31.049 29.762 -0.109 0.000 1.572 336 H HN 0.637 nan 8.280 nan 0.000 0.524 337 L N 5.821 126.502 121.223 -0.903 0.000 2.265 337 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 337 L C -1.581 174.870 176.870 -0.699 0.000 1.058 337 L CA 0.022 54.290 54.840 -0.954 0.000 0.809 337 L CB -0.156 40.887 42.059 -1.694 0.000 1.179 337 L HN 0.531 nan 8.230 nan 0.000 0.429 338 F N 4.034 123.796 119.950 -0.313 0.000 2.404 338 F HA 0.587 5.114 4.527 -0.000 0.000 0.354 338 F C 0.715 176.387 175.800 -0.212 0.000 1.122 338 F CA -0.051 57.758 58.000 -0.319 0.000 1.080 338 F CB 1.801 40.395 39.000 -0.677 0.000 1.131 338 F HN 0.542 nan 8.300 nan 0.000 0.471 339 T N 2.470 117.119 114.554 0.159 0.000 2.838 339 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 339 T C -2.019 172.927 174.700 0.410 0.000 1.113 339 T CA -0.473 61.782 62.100 0.259 0.000 1.008 339 T CB 1.080 69.990 68.868 0.070 0.000 1.259 339 T HN 0.403 nan 8.240 nan 0.000 0.520 340 Y N 2.176 122.562 120.300 0.144 0.000 2.628 340 Y HA 0.515 5.065 4.550 -0.000 0.000 0.354 340 Y C -0.645 175.191 175.900 -0.106 0.000 1.061 340 Y CA -0.379 57.747 58.100 0.043 0.000 1.251 340 Y CB 0.375 38.885 38.460 0.082 0.000 1.098 340 Y HN 0.587 nan 8.280 nan 0.000 0.626 341 Q N 2.033 121.576 119.800 -0.429 0.000 2.418 341 Q HA 0.278 4.618 4.340 -0.000 0.000 0.282 341 Q C -1.810 173.743 176.000 -0.745 0.000 1.044 341 Q CA -1.175 54.314 55.803 -0.524 0.000 0.813 341 Q CB 2.498 30.921 28.738 -0.526 0.000 1.428 341 Q HN 0.313 nan 8.270 nan 0.000 0.402 342 D N 1.703 121.762 120.400 -0.569 0.000 2.499 342 D HA 0.264 4.904 4.640 -0.000 0.000 0.225 342 D C -1.058 175.032 176.300 -0.350 0.000 1.124 342 D CA -0.392 53.329 54.000 -0.466 0.000 0.938 342 D CB 0.077 40.678 40.800 -0.333 0.000 1.014 342 D HN 0.203 nan 8.370 nan 0.000 0.517 343 F N 1.560 121.432 119.950 -0.130 0.000 2.506 343 F HA 0.111 4.638 4.527 -0.000 0.000 0.351 343 F C 1.504 177.220 175.800 -0.140 0.000 1.136 343 F CA -0.327 57.617 58.000 -0.093 0.000 1.298 343 F CB 0.280 39.238 39.000 -0.071 0.000 1.145 343 F HN 0.164 nan 8.300 nan 0.000 0.593 344 D N 2.376 122.848 120.400 0.119 0.000 2.419 344 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 344 D C 0.770 177.066 176.300 -0.006 0.000 1.165 344 D CA 0.436 54.446 54.000 0.018 0.000 0.882 344 D CB 0.290 41.112 40.800 0.037 0.000 1.201 344 D HN 0.571 nan 8.370 nan 0.000 0.443 345 M N 0.431 120.016 119.600 -0.024 0.000 2.461 345 M HA -0.242 4.238 4.480 -0.000 0.000 0.203 345 M C 0.873 177.174 176.300 0.002 0.000 0.428 345 M CA 0.819 56.131 55.300 0.020 0.000 0.509 345 M CB -1.644 30.977 32.600 0.035 0.000 1.851 345 M HN 0.789 nan 8.290 nan 0.000 0.834 346 G N -0.577 108.115 108.800 -0.180 0.000 2.203 346 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 346 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 346 G C 0.090 174.964 174.900 -0.044 0.000 1.012 346 G CA 0.554 45.532 45.100 -0.203 0.000 0.749 346 G HN 0.579 nan 8.290 nan 0.000 0.512 347 T N 0.101 114.653 114.554 -0.003 0.000 2.867 347 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 347 T C 1.729 176.511 174.700 0.138 0.000 0.989 347 T CA 0.582 62.714 62.100 0.053 0.000 1.159 347 T CB 1.016 69.900 68.868 0.027 0.000 0.928 347 T HN 0.269 nan 8.240 nan 0.000 0.538 348 L N 2.279 123.556 121.223 0.090 0.000 2.642 348 L HA 0.431 4.771 4.340 -0.000 0.000 0.233 348 L C 1.244 178.195 176.870 0.134 0.000 1.077 348 L CA -0.018 54.888 54.840 0.110 0.000 0.879 348 L CB 0.447 42.530 42.059 0.041 0.000 1.151 348 L HN 0.794 nan 8.230 nan 0.000 0.495 349 G N -0.297 108.540 108.800 0.061 0.000 2.576 349 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 349 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 349 G C -2.472 172.409 174.900 -0.031 0.000 1.442 349 G CA -0.340 44.775 45.100 0.026 0.000 0.792 349 G HN -0.205 nan 8.290 nan 0.000 0.491 350 L N -0.148 121.031 121.223 -0.073 0.000 2.505 350 L HA 0.926 5.266 4.340 -0.000 0.000 0.259 350 L C -0.525 176.265 176.870 -0.134 0.000 0.952 350 L CA -0.005 54.761 54.840 -0.125 0.000 0.840 350 L CB 1.969 43.864 42.059 -0.273 0.000 1.358 350 L HN 1.764 nan 8.230 nan 0.000 0.409 351 A N 2.445 125.179 122.820 -0.143 0.000 2.606 351 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 351 A C -2.126 175.304 177.584 -0.257 0.000 1.082 351 A CA -0.479 51.480 52.037 -0.129 0.000 0.685 351 A CB 0.929 20.026 19.000 0.162 0.000 1.284 351 A HN 0.498 nan 8.150 nan 0.000 0.408 352 Y N 0.704 121.002 120.300 -0.003 0.000 2.359 352 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 352 Y C 0.693 176.588 175.900 -0.009 0.000 1.058 352 Y CA -0.077 57.997 58.100 -0.044 0.000 1.244 352 Y CB 1.076 39.510 38.460 -0.043 0.000 1.187 352 Y HN 0.384 nan 8.280 nan 0.000 0.510 353 V N 4.499 124.461 119.914 0.080 0.000 2.572 353 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 353 V C 0.934 177.072 176.094 0.073 0.000 1.039 353 V CA -0.233 62.110 62.300 0.071 0.000 1.055 353 V CB 0.336 32.154 31.823 -0.010 0.000 0.969 353 V HN 0.974 nan 8.190 nan 0.000 0.482 354 G N 3.199 112.047 108.800 0.079 0.000 2.588 354 G HA2 0.529 4.489 3.960 -0.000 0.000 0.281 354 G HA3 0.529 4.489 3.960 -0.000 0.000 0.281 354 G C -0.295 174.593 174.900 -0.020 0.000 1.236 354 G CA -0.122 44.992 45.100 0.022 0.000 0.969 354 G HN 0.852 nan 8.290 nan 0.000 0.504 355 S N -1.073 114.589 115.700 -0.062 0.000 2.550 355 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 355 S C -2.075 172.454 174.600 -0.119 0.000 1.145 355 S CA -0.971 57.179 58.200 -0.084 0.000 0.852 355 S CB 2.299 65.449 63.200 -0.084 0.000 1.119 355 S HN 0.275 nan 8.310 nan 0.000 0.465 356 P HA 0.011 nan 4.420 nan 0.000 0.225 356 P C -0.280 176.938 177.300 -0.135 0.000 1.156 356 P CA 0.384 63.392 63.100 -0.154 0.000 0.787 356 P CB -0.079 31.524 31.700 -0.161 0.000 0.802 357 R N 0.754 121.182 120.500 -0.120 0.000 2.402 357 R HA 0.267 4.607 4.340 -0.000 0.000 0.331 357 R C 1.392 177.618 176.300 -0.124 0.000 1.040 357 R CA 0.076 56.108 56.100 -0.114 0.000 0.980 357 R CB -0.054 30.181 30.300 -0.107 0.000 0.967 357 R HN 0.045 nan 8.270 nan 0.000 0.440 358 A N 2.976 125.731 122.820 -0.107 0.000 2.225 358 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 358 A C 1.663 179.191 177.584 -0.093 0.000 1.164 358 A CA 1.151 53.132 52.037 -0.093 0.000 0.710 358 A CB -0.216 18.740 19.000 -0.074 0.000 0.780 358 A HN 0.630 nan 8.150 nan 0.000 0.473 359 N N -0.693 117.932 118.700 -0.125 0.000 2.373 359 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 359 N C 0.632 175.886 175.510 -0.428 0.000 1.082 359 N CA 0.579 53.531 53.050 -0.164 0.000 0.885 359 N CB -0.071 38.352 38.487 -0.106 0.000 0.977 359 N HN 0.274 nan 8.380 nan 0.000 0.462 360 S N -0.302 115.175 115.700 -0.372 0.000 2.592 360 S HA 0.138 4.608 4.470 -0.000 0.000 0.271 360 S C -0.955 173.328 174.600 -0.528 0.000 1.326 360 S CA -0.395 57.531 58.200 -0.457 0.000 1.024 360 S CB 0.169 63.237 63.200 -0.219 0.000 0.921 360 S HN 0.286 nan 8.310 nan 0.000 0.527 361 H N 1.690 120.721 119.070 -0.065 0.000 2.887 361 H HA 0.563 5.119 4.556 -0.000 0.000 0.300 361 H C 0.238 175.415 175.328 -0.252 0.000 1.038 361 H CA -0.491 55.475 56.048 -0.136 0.000 1.352 361 H CB 0.583 30.268 29.762 -0.127 0.000 1.473 361 H HN 0.853 nan 8.280 nan 0.000 0.503 362 G N 0.727 109.482 108.800 -0.076 0.000 2.270 362 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 362 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 362 G C 0.056 174.970 174.900 0.023 0.000 1.732 362 G CA 0.283 45.343 45.100 -0.067 0.000 0.909 362 G HN 0.871 nan 8.290 nan 0.000 0.730 363 G N -0.426 108.431 108.800 0.095 0.000 2.553 363 G HA2 0.234 4.194 3.960 -0.000 0.000 0.242 363 G HA3 0.234 4.194 3.960 -0.000 0.000 0.242 363 G C 0.733 175.668 174.900 0.058 0.000 1.277 363 G CA 0.457 45.620 45.100 0.105 0.000 0.910 363 G HN 2.399 nan 8.290 nan 0.000 0.576 364 V N -2.194 117.726 119.914 0.010 0.000 2.843 364 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 364 V C 1.343 177.445 176.094 0.014 0.000 1.120 364 V CA 0.030 62.321 62.300 -0.015 0.000 1.254 364 V CB -0.629 31.123 31.823 -0.118 0.000 0.901 364 V HN 2.489 nan 8.190 nan 0.000 0.503 365 c N 4.246 122.876 118.600 0.050 0.000 0.399 365 c HA -0.053 4.517 4.570 -0.000 0.000 0.064 365 c C -1.797 172.331 174.090 0.064 0.000 0.220 365 c CA -0.305 56.055 56.329 0.050 0.000 1.056 365 c CB -1.675 40.851 42.510 0.027 0.000 3.131 365 c HN 1.136 nan 8.230 nan 0.000 1.076 366 P HA 0.451 nan 4.420 nan 0.000 0.281 366 P C -0.751 176.710 177.300 0.268 0.000 1.286 366 P CA 0.265 63.441 63.100 0.127 0.000 0.772 366 P CB 0.917 32.538 31.700 -0.132 0.000 0.862 367 K N 3.129 123.733 120.400 0.341 0.000 2.559 367 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 367 K C -0.463 176.199 176.600 0.104 0.000 0.958 367 K CA -0.701 55.756 56.287 0.284 0.000 0.901 367 K CB 0.798 33.506 32.500 0.347 0.000 1.124 367 K HN 0.428 nan 8.250 nan 0.000 0.437 368 A N 4.538 127.320 122.820 -0.063 0.000 2.532 368 A HA -0.025 4.295 4.320 -0.000 0.000 0.269 368 A C -0.799 176.551 177.584 -0.390 0.000 1.079 368 A CA 0.516 52.234 52.037 -0.532 0.000 0.800 368 A CB -0.691 18.094 19.000 -0.358 0.000 1.000 368 A HN 0.735 nan 8.150 nan 0.000 0.522 369 Y N 2.341 122.313 120.300 -0.547 0.000 2.334 369 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 369 Y C -0.303 175.446 175.900 -0.250 0.000 1.130 369 Y CA -0.458 57.382 58.100 -0.434 0.000 1.163 369 Y CB 1.018 39.260 38.460 -0.363 0.000 1.207 369 Y HN 0.649 nan 8.280 nan 0.000 0.471 370 Y N 3.582 123.518 120.300 -0.608 0.000 2.360 370 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 370 Y C -0.512 175.185 175.900 -0.338 0.000 1.039 370 Y CA -0.387 57.484 58.100 -0.381 0.000 1.109 370 Y CB 1.539 39.812 38.460 -0.313 0.000 1.201 370 Y HN 0.494 nan 8.280 nan 0.000 0.458 371 S N 7.823 123.101 115.700 -0.703 0.000 2.566 371 S HA 0.370 4.840 4.470 -0.000 0.000 0.324 371 S C -1.960 172.382 174.600 -0.431 0.000 1.081 371 S CA -1.874 56.089 58.200 -0.395 0.000 1.105 371 S CB 1.054 64.114 63.200 -0.234 0.000 0.981 371 S HN 0.615 nan 8.310 nan 0.000 0.464 372 P HA -0.074 nan 4.420 nan 0.000 0.216 372 P C 1.403 178.662 177.300 -0.069 0.000 1.153 372 P CA 0.738 63.820 63.100 -0.030 0.000 0.848 372 P CB 0.074 31.785 31.700 0.019 0.000 0.787 373 V N -0.477 119.387 119.914 -0.084 0.000 3.380 373 V HA 0.059 4.179 4.120 -0.000 0.000 0.268 373 V C 2.006 178.007 176.094 -0.155 0.000 1.168 373 V CA 1.916 64.163 62.300 -0.088 0.000 1.156 373 V CB -1.017 30.771 31.823 -0.058 0.000 0.785 373 V HN 0.158 nan 8.190 nan 0.000 0.487 374 G N -1.505 107.174 108.800 -0.201 0.000 2.692 374 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 374 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 374 G C 0.478 175.291 174.900 -0.145 0.000 1.166 374 G CA 0.254 45.199 45.100 -0.259 0.000 0.844 374 G HN 0.283 nan 8.290 nan 0.000 0.596 375 K N -0.323 119.937 120.400 -0.233 0.000 3.239 375 K HA -0.092 4.228 4.320 -0.000 0.000 0.266 375 K C -0.390 176.155 176.600 -0.092 0.000 1.217 375 K CA 0.652 56.857 56.287 -0.136 0.000 0.797 375 K CB -1.694 30.820 32.500 0.023 0.000 1.377 375 K HN 0.603 nan 8.250 nan 0.000 0.518 376 K N 0.072 120.238 120.400 -0.391 0.000 2.625 376 K HA 0.239 4.559 4.320 -0.000 0.000 0.284 376 K C -1.219 175.235 176.600 -0.243 0.000 0.984 376 K CA -0.779 55.435 56.287 -0.122 0.000 0.865 376 K CB 0.983 33.492 32.500 0.014 0.000 1.468 376 K HN -0.022 nan 8.250 nan 0.000 0.407 377 N N 3.516 122.198 118.700 -0.030 0.000 2.421 377 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 377 N C -0.051 175.263 175.510 -0.327 0.000 1.173 377 N CA 0.077 53.035 53.050 -0.154 0.000 0.960 377 N CB -0.270 38.125 38.487 -0.153 0.000 1.273 377 N HN 0.407 nan 8.380 nan 0.000 0.497 378 I N -0.475 119.914 120.570 -0.302 0.000 3.244 378 I HA 0.482 4.652 4.170 -0.000 0.000 0.314 378 I C -0.744 175.078 176.117 -0.492 0.000 1.043 378 I CA -0.585 60.577 61.300 -0.230 0.000 1.099 378 I CB 0.637 38.614 38.000 -0.038 0.000 1.449 378 I HN 0.119 nan 8.210 nan 0.000 0.625 379 Y N 0.837 121.094 120.300 -0.072 0.000 2.492 379 Y HA 0.518 5.068 4.550 -0.000 0.000 0.346 379 Y C -0.097 175.717 175.900 -0.142 0.000 0.997 379 Y CA -0.818 57.232 58.100 -0.082 0.000 1.025 379 Y CB 1.835 40.255 38.460 -0.067 0.000 1.263 379 Y HN 0.344 nan 8.280 nan 0.000 0.454 380 L N 2.713 123.891 121.223 -0.075 0.000 2.984 380 L HA 0.214 4.554 4.340 -0.000 0.000 0.246 380 L C 0.218 177.069 176.870 -0.032 0.000 1.268 380 L CA -0.247 54.419 54.840 -0.291 0.000 1.054 380 L CB -0.267 41.291 42.059 -0.835 0.000 1.393 380 L HN 0.593 nan 8.230 nan 0.000 0.532 381 N N 0.363 119.104 118.700 0.068 0.000 3.259 381 N HA 0.033 4.773 4.740 -0.000 0.000 0.308 381 N C -0.251 175.348 175.510 0.148 0.000 1.334 381 N CA -0.072 53.041 53.050 0.103 0.000 1.202 381 N CB 0.047 38.576 38.487 0.069 0.000 1.485 381 N HN 0.258 nan 8.380 nan 0.000 0.549 382 S N -2.096 113.745 115.700 0.235 0.000 2.579 382 S HA 0.940 5.410 4.470 -0.000 0.000 0.272 382 S C -0.313 174.417 174.600 0.218 0.000 1.141 382 S CA -0.579 57.772 58.200 0.252 0.000 0.843 382 S CB 2.100 65.457 63.200 0.261 0.000 1.122 382 S HN 0.534 nan 8.310 nan 0.000 0.468 383 G N -0.099 108.741 108.800 0.066 0.000 2.623 383 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 383 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 383 G C -1.900 172.611 174.900 -0.648 0.000 1.437 383 G CA -0.469 44.554 45.100 -0.127 0.000 0.798 383 G HN 1.572 nan 8.290 nan 0.000 0.488 384 L N -2.445 118.381 121.223 -0.663 0.000 2.424 384 L HA 0.961 5.301 4.340 -0.000 0.000 0.258 384 L C -0.497 176.121 176.870 -0.420 0.000 0.995 384 L CA -0.844 53.481 54.840 -0.859 0.000 0.821 384 L CB 1.811 43.539 42.059 -0.552 0.000 1.383 384 L HN 0.439 nan 8.230 nan 0.000 0.410 385 T N 0.950 115.287 114.554 -0.361 0.000 2.824 385 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 385 T C -0.645 174.087 174.700 0.053 0.000 0.993 385 T CA -0.468 61.607 62.100 -0.042 0.000 0.967 385 T CB 1.531 70.390 68.868 -0.015 0.000 0.960 385 T HN 0.818 nan 8.240 nan 0.000 0.441 386 S N 1.107 116.899 115.700 0.153 0.000 2.509 386 S HA 0.490 4.960 4.470 -0.000 0.000 0.297 386 S C 1.086 175.788 174.600 0.171 0.000 1.118 386 S CA -0.593 57.689 58.200 0.137 0.000 1.074 386 S CB 0.842 64.022 63.200 -0.034 0.000 1.038 386 S HN 0.828 nan 8.310 nan 0.000 0.498 387 T N 0.909 115.609 114.554 0.244 0.000 3.145 387 T HA 0.330 4.680 4.350 -0.000 0.000 0.255 387 T C 0.230 174.953 174.700 0.037 0.000 1.039 387 T CA -0.269 61.980 62.100 0.248 0.000 0.928 387 T CB -0.243 68.880 68.868 0.425 0.000 1.029 387 T HN 0.513 nan 8.240 nan 0.000 0.554 388 K N 1.204 121.409 120.400 -0.325 0.000 2.207 388 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 388 K C -1.456 174.940 176.600 -0.339 0.000 0.941 388 K CA -0.766 55.158 56.287 -0.606 0.000 0.825 388 K CB 0.982 32.664 32.500 -1.362 0.000 1.119 388 K HN 0.121 nan 8.250 nan 0.000 0.430 389 N N 2.274 120.840 118.700 -0.222 0.000 2.431 389 N HA 0.174 4.914 4.740 -0.000 0.000 0.275 389 N C -1.715 173.763 175.510 -0.054 0.000 1.091 389 N CA -0.398 52.541 53.050 -0.185 0.000 0.922 389 N CB 0.530 38.971 38.487 -0.076 0.000 1.666 389 N HN 0.649 nan 8.380 nan 0.000 0.484 390 Y N 2.091 122.345 120.300 -0.076 0.000 3.001 390 Y HA -0.211 4.339 4.550 -0.000 0.000 0.207 390 Y C 1.575 177.437 175.900 -0.064 0.000 1.231 390 Y CA 1.493 59.560 58.100 -0.055 0.000 1.024 390 Y CB -1.544 36.898 38.460 -0.030 0.000 1.267 390 Y HN 0.966 nan 8.280 nan 0.000 0.501 391 G N -1.012 107.781 108.800 -0.013 0.000 2.176 391 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 391 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 391 G C 0.056 174.943 174.900 -0.023 0.000 0.979 391 G CA 0.364 45.449 45.100 -0.026 0.000 0.641 391 G HN 0.703 nan 8.290 nan 0.000 0.530 392 K N -0.191 120.197 120.400 -0.020 0.000 2.533 392 K HA 0.619 4.939 4.320 -0.000 0.000 0.272 392 K C -0.467 176.146 176.600 0.022 0.000 0.985 392 K CA -0.422 55.877 56.287 0.020 0.000 0.876 392 K CB 0.486 33.012 32.500 0.043 0.000 1.452 392 K HN 0.106 nan 8.250 nan 0.000 0.439 393 T N 2.775 117.403 114.554 0.123 0.000 2.871 393 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 393 T C 0.922 175.687 174.700 0.108 0.000 0.998 393 T CA -0.271 61.934 62.100 0.176 0.000 1.162 393 T CB -0.456 68.516 68.868 0.174 0.000 0.947 393 T HN 0.523 nan 8.240 nan 0.000 0.536 394 I N 1.360 121.997 120.570 0.111 0.000 3.004 394 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 394 I C 0.232 176.419 176.117 0.118 0.000 1.144 394 I CA -1.020 60.343 61.300 0.104 0.000 1.353 394 I CB 0.304 38.366 38.000 0.104 0.000 1.417 394 I HN 0.444 nan 8.210 nan 0.000 0.602 395 L N 3.400 124.680 121.223 0.095 0.000 2.485 395 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 395 L C 1.749 178.693 176.870 0.122 0.000 1.207 395 L CA -0.103 54.792 54.840 0.091 0.000 0.855 395 L CB 0.257 42.349 42.059 0.056 0.000 1.114 395 L HN 0.778 nan 8.230 nan 0.000 0.485 396 T N 0.945 115.578 114.554 0.130 0.000 2.685 396 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 396 T C 1.719 176.464 174.700 0.075 0.000 1.034 396 T CA 2.210 64.385 62.100 0.124 0.000 1.149 396 T CB -0.225 68.678 68.868 0.060 0.000 0.860 396 T HN 0.748 nan 8.240 nan 0.000 0.449 397 K N 1.437 121.866 120.400 0.048 0.000 2.148 397 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 397 K C 1.953 178.580 176.600 0.045 0.000 1.050 397 K CA 1.514 57.819 56.287 0.029 0.000 0.942 397 K CB -0.169 32.335 32.500 0.006 0.000 0.724 397 K HN 0.389 nan 8.250 nan 0.000 0.446 398 E N 1.071 121.309 120.200 0.063 0.000 2.072 398 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 398 E C 2.232 178.896 176.600 0.107 0.000 0.982 398 E CA 0.897 57.341 56.400 0.073 0.000 0.803 398 E CB -0.164 29.580 29.700 0.073 0.000 0.755 398 E HN 0.486 nan 8.360 nan 0.000 0.453 399 A N 1.879 124.790 122.820 0.153 0.000 1.940 399 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 399 A C 1.644 179.346 177.584 0.195 0.000 1.176 399 A CA 1.990 54.160 52.037 0.221 0.000 0.631 399 A CB -0.508 18.684 19.000 0.320 0.000 0.814 399 A HN 0.101 nan 8.150 nan 0.000 0.446 400 D N 0.006 120.484 120.400 0.130 0.000 2.104 400 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 400 D C 1.912 178.275 176.300 0.105 0.000 0.994 400 D CA 1.229 55.289 54.000 0.100 0.000 0.830 400 D CB -0.346 40.485 40.800 0.051 0.000 0.959 400 D HN 0.480 nan 8.370 nan 0.000 0.452 401 L N 0.002 121.274 121.223 0.083 0.000 2.056 401 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 401 L C 2.493 179.422 176.870 0.099 0.000 1.078 401 L CA 0.449 55.329 54.840 0.067 0.000 0.749 401 L CB -0.370 41.714 42.059 0.041 0.000 0.901 401 L HN -0.044 nan 8.230 nan 0.000 0.433 402 V N -0.363 119.612 119.914 0.101 0.000 2.233 402 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 402 V C 2.584 178.770 176.094 0.153 0.000 1.050 402 V CA 2.519 64.875 62.300 0.093 0.000 1.010 402 V CB -0.895 30.991 31.823 0.105 0.000 0.637 402 V HN 0.466 nan 8.190 nan 0.000 0.444 403 T N -0.417 114.235 114.554 0.162 0.000 2.720 403 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 403 T C 1.928 176.711 174.700 0.139 0.000 1.037 403 T CA 2.091 64.249 62.100 0.096 0.000 1.144 403 T CB -0.485 68.455 68.868 0.121 0.000 0.864 403 T HN 0.582 nan 8.240 nan 0.000 0.444 404 T N 0.616 115.285 114.554 0.192 0.000 2.665 404 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 404 T C 1.722 176.617 174.700 0.325 0.000 1.035 404 T CA 1.931 64.201 62.100 0.283 0.000 1.151 404 T CB -0.487 68.464 68.868 0.138 0.000 0.862 404 T HN 0.689 nan 8.240 nan 0.000 0.438 405 H N 0.830 119.966 119.070 0.110 0.000 2.326 405 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 405 H C 2.327 177.707 175.328 0.086 0.000 1.081 405 H CA 1.388 57.476 56.048 0.067 0.000 1.334 405 H CB 0.157 29.938 29.762 0.031 0.000 1.385 405 H HN 0.144 nan 8.280 nan 0.000 0.504 406 E N 0.546 120.992 120.200 0.410 0.000 2.051 406 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 406 E C 2.336 179.143 176.600 0.344 0.000 0.991 406 E CA 0.525 57.171 56.400 0.410 0.000 0.799 406 E CB -0.370 29.571 29.700 0.402 0.000 0.748 406 E HN 0.394 nan 8.360 nan 0.000 0.449 407 L N 0.673 122.064 121.223 0.281 0.000 2.127 407 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 407 L C 2.309 179.425 176.870 0.410 0.000 1.089 407 L CA 1.846 56.858 54.840 0.287 0.000 0.757 407 L CB -1.353 40.770 42.059 0.106 0.000 0.899 407 L HN 0.185 nan 8.230 nan 0.000 0.434 408 G N -1.938 107.112 108.800 0.417 0.000 2.418 408 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 408 G C 1.508 176.553 174.900 0.241 0.000 1.158 408 G CA 0.538 45.870 45.100 0.386 0.000 0.771 408 G HN 0.395 nan 8.290 nan 0.000 0.545 409 H N 0.818 120.008 119.070 0.199 0.000 2.289 409 H HA -0.085 4.470 4.556 -0.000 0.000 0.296 409 H C 2.591 178.022 175.328 0.171 0.000 1.091 409 H CA 1.550 57.674 56.048 0.128 0.000 1.274 409 H CB -0.722 29.095 29.762 0.091 0.000 1.364 409 H HN 0.421 nan 8.280 nan 0.000 0.490 410 N N -0.191 118.727 118.700 0.363 0.000 2.192 410 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 410 N C 1.287 176.952 175.510 0.259 0.000 1.013 410 N CA 0.600 53.828 53.050 0.296 0.000 0.863 410 N CB -0.163 38.512 38.487 0.312 0.000 0.990 410 N HN 0.092 nan 8.380 nan 0.000 0.430 411 F N -0.333 119.683 119.950 0.110 0.000 2.748 411 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 411 F C 1.864 177.642 175.800 -0.037 0.000 1.154 411 F CA 0.702 58.725 58.000 0.039 0.000 1.446 411 F CB 0.263 39.274 39.000 0.019 0.000 1.112 411 F HN 0.109 nan 8.300 nan 0.000 0.584 412 G N -0.773 108.113 108.800 0.143 0.000 2.229 412 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.189 412 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.189 412 G C 0.340 175.284 174.900 0.074 0.000 1.000 412 G CA -0.302 44.833 45.100 0.058 0.000 0.663 412 G HN 0.534 nan 8.290 nan 0.000 0.493 413 A N 0.385 123.272 122.820 0.111 0.000 2.371 413 A HA 0.699 5.019 4.320 -0.000 0.000 0.257 413 A C 0.451 178.132 177.584 0.162 0.000 1.089 413 A CA 0.132 52.234 52.037 0.108 0.000 0.794 413 A CB 0.478 19.548 19.000 0.118 0.000 1.029 413 A HN 0.387 nan 8.150 nan 0.000 0.488 414 E N 0.107 120.379 120.200 0.121 0.000 2.303 414 E HA 0.288 4.638 4.350 -0.000 0.000 0.254 414 E C -0.846 175.837 176.600 0.139 0.000 0.979 414 E CA -0.768 55.693 56.400 0.102 0.000 0.843 414 E CB 0.613 30.333 29.700 0.033 0.000 1.245 414 E HN 0.817 nan 8.360 nan 0.000 0.413 415 H N 0.607 119.763 119.070 0.143 0.000 2.815 415 H HA 0.023 4.579 4.556 -0.000 0.000 0.350 415 H C -0.338 175.039 175.328 0.083 0.000 1.080 415 H CA -0.381 55.723 56.048 0.093 0.000 1.433 415 H CB 0.526 30.337 29.762 0.081 0.000 1.432 415 H HN 0.169 nan 8.280 nan 0.000 0.592 416 D N 4.563 125.110 120.400 0.246 0.000 2.425 416 D HA 0.034 4.674 4.640 -0.000 0.000 0.247 416 D C -2.110 174.309 176.300 0.199 0.000 1.147 416 D CA -0.931 53.207 54.000 0.230 0.000 0.879 416 D CB 0.951 41.945 40.800 0.323 0.000 1.179 416 D HN 0.367 nan 8.370 nan 0.000 0.456 417 P HA 0.159 nan 4.420 nan 0.000 0.279 417 P C 0.247 177.643 177.300 0.161 0.000 1.239 417 P CA -0.397 62.781 63.100 0.131 0.000 0.789 417 P CB 1.017 32.776 31.700 0.098 0.000 0.933 418 D N 2.204 122.692 120.400 0.147 0.000 2.224 418 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 418 D C 2.109 178.473 176.300 0.107 0.000 0.965 418 D CA 1.245 55.339 54.000 0.157 0.000 0.852 418 D CB -0.441 40.441 40.800 0.137 0.000 0.947 418 D HN 0.558 nan 8.370 nan 0.000 0.494 419 G N 0.241 109.092 108.800 0.084 0.000 2.509 419 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 419 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 419 G C 0.825 175.762 174.900 0.063 0.000 1.124 419 G CA 0.102 45.241 45.100 0.064 0.000 0.776 419 G HN 0.226 nan 8.290 nan 0.000 0.547 420 L N 1.308 122.577 121.223 0.077 0.000 2.417 420 L HA 0.399 4.739 4.340 -0.000 0.000 0.258 420 L C 1.766 178.687 176.870 0.085 0.000 1.088 420 L CA -0.656 54.227 54.840 0.072 0.000 0.975 420 L CB 1.266 43.365 42.059 0.068 0.000 1.341 420 L HN 0.109 nan 8.230 nan 0.000 0.431 421 A N 1.509 124.372 122.820 0.072 0.000 1.958 421 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 421 A C 2.156 179.789 177.584 0.082 0.000 1.178 421 A CA 2.111 54.190 52.037 0.069 0.000 0.642 421 A CB -0.229 18.798 19.000 0.045 0.000 0.816 421 A HN 0.788 nan 8.150 nan 0.000 0.453 422 E N -1.039 119.211 120.200 0.083 0.000 2.160 422 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 422 E C 1.451 178.160 176.600 0.182 0.000 0.991 422 E CA 1.498 57.962 56.400 0.107 0.000 0.810 422 E CB -0.244 29.500 29.700 0.073 0.000 0.742 422 E HN 0.669 nan 8.360 nan 0.000 0.466 423 c N -0.267 118.425 118.600 0.154 0.000 2.626 423 c HA 0.430 5.000 4.570 -0.000 0.000 0.266 423 c C 1.034 175.302 174.090 0.296 0.000 1.317 423 c CA 0.186 56.628 56.329 0.189 0.000 1.716 423 c CB -0.391 42.187 42.510 0.113 0.000 1.819 423 c HN 0.375 nan 8.230 nan 0.000 0.578 424 A N 0.876 123.819 122.820 0.205 0.000 3.453 424 A HA 0.525 4.845 4.320 -0.000 0.000 0.262 424 A C -2.873 174.692 177.584 -0.032 0.000 1.026 424 A CA -0.567 51.526 52.037 0.094 0.000 0.938 424 A CB -0.013 19.106 19.000 0.199 0.000 1.246 424 A HN 0.239 nan 8.150 nan 0.000 0.546 425 P HA 0.192 nan 4.420 nan 0.000 0.274 425 P C -0.020 177.178 177.300 -0.170 0.000 1.246 425 P CA -0.431 62.612 63.100 -0.094 0.000 0.795 425 P CB 0.573 32.213 31.700 -0.101 0.000 1.006 426 N N -0.169 118.448 118.700 -0.138 0.000 2.408 426 N HA 0.036 4.776 4.740 -0.000 0.000 0.260 426 N C 0.819 176.203 175.510 -0.210 0.000 1.242 426 N CA -0.614 52.338 53.050 -0.163 0.000 0.959 426 N CB 0.615 39.036 38.487 -0.109 0.000 1.201 426 N HN 0.309 nan 8.380 nan 0.000 0.511 427 E N 0.859 120.908 120.200 -0.252 0.000 2.119 427 E HA -0.312 4.038 4.350 -0.000 0.000 0.221 427 E C 1.084 177.552 176.600 -0.219 0.000 1.062 427 E CA 2.372 58.578 56.400 -0.323 0.000 0.894 427 E CB -0.547 28.998 29.700 -0.258 0.000 0.785 427 E HN 0.820 nan 8.360 nan 0.000 0.472 428 D N -0.366 119.951 120.400 -0.140 0.000 2.392 428 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 428 D C 1.241 177.491 176.300 -0.084 0.000 1.003 428 D CA 0.549 54.494 54.000 -0.091 0.000 0.917 428 D CB -0.091 40.670 40.800 -0.065 0.000 0.890 428 D HN 0.088 nan 8.370 nan 0.000 0.532 429 Q N -0.625 119.109 119.800 -0.110 0.000 2.155 429 Q HA 0.327 4.667 4.340 -0.000 0.000 0.220 429 Q C 0.963 176.884 176.000 -0.131 0.000 0.819 429 Q CA 0.438 56.183 55.803 -0.097 0.000 1.032 429 Q CB 0.579 29.267 28.738 -0.083 0.000 1.151 429 Q HN 0.329 nan 8.270 nan 0.000 0.487 430 G N -1.589 107.121 108.800 -0.149 0.000 2.179 430 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 430 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 430 G C 0.576 175.338 174.900 -0.230 0.000 0.990 430 G CA -0.014 44.991 45.100 -0.158 0.000 0.646 430 G HN 1.056 nan 8.290 nan 0.000 0.517 431 G N -0.352 108.272 108.800 -0.294 0.000 2.782 431 G HA2 0.142 4.102 3.960 -0.000 0.000 0.228 431 G HA3 0.142 4.102 3.960 -0.000 0.000 0.228 431 G C -0.013 174.645 174.900 -0.404 0.000 1.372 431 G CA 0.095 44.986 45.100 -0.350 0.000 0.862 431 G HN 0.925 nan 8.290 nan 0.000 0.547 432 K N -0.498 119.670 120.400 -0.386 0.000 2.276 432 K HA 0.364 4.684 4.320 -0.000 0.000 0.259 432 K C 0.214 176.641 176.600 -0.289 0.000 1.001 432 K CA 0.135 56.180 56.287 -0.403 0.000 0.927 432 K CB 0.197 32.333 32.500 -0.607 0.000 0.969 432 K HN 0.454 nan 8.250 nan 0.000 0.490 433 Y N -0.711 119.554 120.300 -0.058 0.000 2.408 433 Y HA 0.036 4.586 4.550 -0.000 0.000 0.324 433 Y C 1.796 177.689 175.900 -0.011 0.000 1.302 433 Y CA -0.329 57.751 58.100 -0.033 0.000 1.384 433 Y CB 0.528 38.984 38.460 -0.007 0.000 1.367 433 Y HN 0.289 nan 8.280 nan 0.000 0.525 434 V N 1.179 121.133 119.914 0.067 0.000 2.490 434 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 434 V C 1.325 177.488 176.094 0.116 0.000 1.061 434 V CA 1.698 63.984 62.300 -0.023 0.000 1.064 434 V CB -0.332 31.307 31.823 -0.307 0.000 0.670 434 V HN 0.659 nan 8.190 nan 0.000 0.461 435 M N -0.494 119.152 119.600 0.076 0.000 2.608 435 M HA 0.187 4.667 4.480 -0.000 0.000 0.224 435 M C 0.009 176.439 176.300 0.216 0.000 1.204 435 M CA -0.601 54.740 55.300 0.068 0.000 0.984 435 M CB -1.352 31.290 32.600 0.070 0.000 1.691 435 M HN 0.359 nan 8.290 nan 0.000 0.469 436 Y N 3.338 123.706 120.300 0.114 0.000 2.359 436 Y HA 0.172 4.722 4.550 -0.000 0.000 0.330 436 Y C -1.221 174.653 175.900 -0.042 0.000 1.143 436 Y CA -1.622 56.514 58.100 0.061 0.000 1.318 436 Y CB 0.730 39.225 38.460 0.058 0.000 1.234 436 Y HN 0.130 nan 8.280 nan 0.000 0.522 437 P HA -0.160 nan 4.420 nan 0.000 0.218 437 P C -0.134 176.964 177.300 -0.337 0.000 1.148 437 P CA 1.521 64.225 63.100 -0.661 0.000 0.822 437 P CB 0.339 31.702 31.700 -0.563 0.000 0.784 438 I N 0.468 120.890 120.570 -0.247 0.000 2.325 438 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 438 I C 0.641 176.833 176.117 0.125 0.000 1.019 438 I CA -1.182 60.128 61.300 0.016 0.000 1.302 438 I CB 1.138 39.219 38.000 0.136 0.000 1.401 438 I HN -0.137 nan 8.210 nan 0.000 0.485 439 A N 7.165 130.017 122.820 0.054 0.000 2.553 439 A HA 0.226 4.546 4.320 -0.000 0.000 0.258 439 A C 0.446 178.082 177.584 0.087 0.000 1.069 439 A CA -0.317 51.747 52.037 0.045 0.000 0.767 439 A CB -0.390 18.621 19.000 0.019 0.000 0.997 439 A HN 0.676 nan 8.150 nan 0.000 0.512 440 V N 2.314 122.285 119.914 0.095 0.000 2.872 440 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 440 V C 1.303 177.428 176.094 0.051 0.000 1.072 440 V CA 0.447 62.794 62.300 0.078 0.000 1.148 440 V CB 0.529 32.390 31.823 0.062 0.000 0.954 440 V HN 1.290 nan 8.190 nan 0.000 0.490 441 S N 1.571 117.299 115.700 0.046 0.000 2.406 441 S HA 0.191 4.661 4.470 -0.000 0.000 0.228 441 S C 1.741 176.324 174.600 -0.027 0.000 1.020 441 S CA 0.929 59.133 58.200 0.008 0.000 0.965 441 S CB -0.396 62.797 63.200 -0.013 0.000 0.798 441 S HN 2.678 nan 8.310 nan 0.000 0.488 442 G N 1.141 109.917 108.800 -0.039 0.000 2.176 442 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 442 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 442 G C 0.336 175.158 174.900 -0.131 0.000 0.979 442 G CA 0.405 45.469 45.100 -0.059 0.000 0.641 442 G HN 0.517 nan 8.290 nan 0.000 0.530 443 D N 0.171 120.416 120.400 -0.258 0.000 2.277 443 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 443 D C 0.995 176.991 176.300 -0.507 0.000 0.962 443 D CA 0.841 54.581 54.000 -0.435 0.000 0.865 443 D CB 0.024 40.437 40.800 -0.644 0.000 0.939 443 D HN 0.648 nan 8.370 nan 0.000 0.510 444 H N -0.122 118.906 119.070 -0.070 0.000 2.533 444 H HA 0.164 4.720 4.556 -0.000 0.000 0.343 444 H C 1.042 176.304 175.328 -0.109 0.000 1.160 444 H CA -0.370 55.622 56.048 -0.093 0.000 1.218 444 H CB 1.872 31.564 29.762 -0.117 0.000 1.566 444 H HN -0.031 nan 8.280 nan 0.000 0.522 445 E N 1.719 121.926 120.200 0.011 0.000 2.097 445 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 445 E C 0.674 177.219 176.600 -0.092 0.000 1.000 445 E CA 1.490 57.862 56.400 -0.046 0.000 0.804 445 E CB 0.192 29.864 29.700 -0.046 0.000 0.740 445 E HN 0.445 nan 8.360 nan 0.000 0.454 446 N N 0.623 119.211 118.700 -0.186 0.000 2.459 446 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 446 N C 1.061 176.441 175.510 -0.218 0.000 1.046 446 N CA 0.883 53.716 53.050 -0.362 0.000 0.904 446 N CB -0.424 37.515 38.487 -0.914 0.000 0.964 446 N HN 0.348 nan 8.380 nan 0.000 0.444 447 N N 0.923 119.547 118.700 -0.126 0.000 2.192 447 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 447 N C 1.089 176.565 175.510 -0.056 0.000 1.013 447 N CA 0.919 53.930 53.050 -0.066 0.000 0.863 447 N CB 0.028 38.497 38.487 -0.030 0.000 0.990 447 N HN 0.472 nan 8.380 nan 0.000 0.430 448 K N -0.014 120.347 120.400 -0.064 0.000 2.399 448 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 448 K C 0.010 176.532 176.600 -0.130 0.000 1.023 448 K CA -0.032 56.200 56.287 -0.091 0.000 1.127 448 K CB 0.423 32.889 32.500 -0.056 0.000 0.856 448 K HN 0.093 nan 8.250 nan 0.000 0.514 449 M N 0.977 120.547 119.600 -0.050 0.000 2.444 449 M HA 0.350 4.830 4.480 -0.000 0.000 0.319 449 M C -0.721 175.560 176.300 -0.032 0.000 1.183 449 M CA -0.940 54.376 55.300 0.026 0.000 1.032 449 M CB 0.903 33.634 32.600 0.218 0.000 1.569 449 M HN -0.152 nan 8.290 nan 0.000 0.468 450 F N 0.593 120.539 119.950 -0.006 0.000 2.396 450 F HA 0.246 4.773 4.527 -0.000 0.000 0.343 450 F C 1.108 176.669 175.800 -0.399 0.000 1.104 450 F CA -0.343 57.600 58.000 -0.094 0.000 1.161 450 F CB 0.966 39.930 39.000 -0.060 0.000 1.146 450 F HN 0.578 nan 8.300 nan 0.000 0.522 451 S N 2.307 117.679 115.700 -0.546 0.000 2.598 451 S HA 0.014 4.484 4.470 -0.000 0.000 0.256 451 S C 1.047 175.435 174.600 -0.353 0.000 1.350 451 S CA -0.695 56.888 58.200 -1.028 0.000 0.984 451 S CB 0.732 63.557 63.200 -0.625 0.000 0.930 451 S HN 0.664 nan 8.310 nan 0.000 0.577 452 Q N 0.064 119.697 119.800 -0.279 0.000 2.084 452 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 452 Q C 2.554 178.544 176.000 -0.017 0.000 0.978 452 Q CA 1.645 57.394 55.803 -0.090 0.000 0.844 452 Q CB -1.208 27.497 28.738 -0.055 0.000 0.898 452 Q HN 0.864 nan 8.270 nan 0.000 0.426 453 c N 0.124 118.714 118.600 -0.017 0.000 2.413 453 c HA -0.083 4.487 4.570 -0.000 0.000 0.276 453 c C 2.978 177.109 174.090 0.067 0.000 1.248 453 c CA 0.938 57.288 56.329 0.036 0.000 1.742 453 c CB -1.004 41.538 42.510 0.053 0.000 2.017 453 c HN 0.458 nan 8.230 nan 0.000 0.481 454 S N 0.460 116.212 115.700 0.086 0.000 2.371 454 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 454 S C 1.854 176.545 174.600 0.152 0.000 1.029 454 S CA 1.172 59.468 58.200 0.161 0.000 0.978 454 S CB -0.210 63.205 63.200 0.358 0.000 0.833 454 S HN 0.635 nan 8.310 nan 0.000 0.466 455 K N 1.218 121.728 120.400 0.183 0.000 2.074 455 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 455 K C 2.430 179.177 176.600 0.245 0.000 1.048 455 K CA 1.430 57.896 56.287 0.299 0.000 0.926 455 K CB -0.189 32.415 32.500 0.173 0.000 0.713 455 K HN 0.328 nan 8.250 nan 0.000 0.444 456 Q N 0.463 120.353 119.800 0.150 0.000 2.002 456 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 456 Q C 2.073 178.138 176.000 0.108 0.000 0.988 456 Q CA 2.467 58.356 55.803 0.145 0.000 0.843 456 Q CB 0.059 28.848 28.738 0.086 0.000 0.908 456 Q HN 0.272 nan 8.270 nan 0.000 0.420 457 S N 0.431 116.164 115.700 0.056 0.000 2.368 457 S HA -0.142 4.327 4.470 -0.000 0.000 0.225 457 S C 1.911 176.484 174.600 -0.046 0.000 1.030 457 S CA 1.308 59.511 58.200 0.004 0.000 0.999 457 S CB -0.336 62.875 63.200 0.018 0.000 0.844 457 S HN 0.352 nan 8.310 nan 0.000 0.459 458 I N 0.275 120.806 120.570 -0.064 0.000 2.315 458 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 458 I C 2.406 178.366 176.117 -0.262 0.000 1.117 458 I CA 1.211 62.376 61.300 -0.224 0.000 1.404 458 I CB -0.418 37.276 38.000 -0.510 0.000 1.071 458 I HN 0.219 nan 8.210 nan 0.000 0.419 459 Y N 2.414 122.585 120.300 -0.215 0.000 2.128 459 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 459 Y C 2.366 178.142 175.900 -0.207 0.000 1.154 459 Y CA 1.708 59.718 58.100 -0.151 0.000 1.149 459 Y CB -0.371 38.086 38.460 -0.005 0.000 0.976 459 Y HN -0.068 nan 8.280 nan 0.000 0.505 460 K N -0.338 119.859 120.400 -0.339 0.000 2.032 460 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 460 K C 2.142 178.539 176.600 -0.338 0.000 1.048 460 K CA 2.253 58.301 56.287 -0.398 0.000 0.927 460 K CB -0.904 31.465 32.500 -0.218 0.000 0.712 460 K HN 0.353 nan 8.250 nan 0.000 0.441 461 T N 0.929 115.327 114.554 -0.260 0.000 2.746 461 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 461 T C 1.850 176.352 174.700 -0.330 0.000 1.039 461 T CA 1.321 63.271 62.100 -0.250 0.000 1.142 461 T CB -0.217 68.535 68.868 -0.192 0.000 0.866 461 T HN 0.097 nan 8.240 nan 0.000 0.444 462 I N 0.671 121.023 120.570 -0.363 0.000 2.233 462 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 462 I C 2.680 178.596 176.117 -0.334 0.000 1.093 462 I CA 1.156 62.204 61.300 -0.421 0.000 1.380 462 I CB -0.447 37.320 38.000 -0.388 0.000 1.067 462 I HN 0.266 nan 8.210 nan 0.000 0.413 463 E N 1.102 121.100 120.200 -0.337 0.000 2.149 463 E HA -0.355 3.995 4.350 -0.000 0.000 0.215 463 E C 2.154 178.602 176.600 -0.252 0.000 1.055 463 E CA 2.882 59.066 56.400 -0.361 0.000 0.870 463 E CB -0.012 29.318 29.700 -0.617 0.000 0.764 463 E HN 0.580 nan 8.360 nan 0.000 0.463 464 S N -1.152 114.385 115.700 -0.272 0.000 2.427 464 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 464 S C 1.677 176.141 174.600 -0.226 0.000 1.047 464 S CA 0.129 58.200 58.200 -0.215 0.000 0.953 464 S CB 0.148 63.232 63.200 -0.195 0.000 0.824 464 S HN 0.049 nan 8.310 nan 0.000 0.502 465 K N 1.631 121.847 120.400 -0.307 0.000 2.400 465 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 465 K C 2.142 178.424 176.600 -0.529 0.000 1.033 465 K CA 0.768 56.850 56.287 -0.342 0.000 1.021 465 K CB -0.472 31.832 32.500 -0.325 0.000 0.808 465 K HN 0.487 nan 8.250 nan 0.000 0.505 466 A N 1.841 124.254 122.820 -0.678 0.000 2.019 466 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 466 A C 2.068 179.480 177.584 -0.286 0.000 1.164 466 A CA 1.211 52.730 52.037 -0.863 0.000 0.644 466 A CB -0.298 18.470 19.000 -0.385 0.000 0.805 466 A HN 0.388 nan 8.150 nan 0.000 0.449 467 Q N -0.533 119.165 119.800 -0.171 0.000 2.119 467 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 467 Q C 1.761 177.741 176.000 -0.033 0.000 0.972 467 Q CA 1.612 57.379 55.803 -0.060 0.000 0.847 467 Q CB -0.217 28.487 28.738 -0.056 0.000 0.903 467 Q HN 0.791 nan 8.270 nan 0.000 0.433 468 E N -0.259 119.904 120.200 -0.061 0.000 2.158 468 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 468 E C 1.811 178.429 176.600 0.030 0.000 0.982 468 E CA 1.298 57.688 56.400 -0.018 0.000 0.823 468 E CB 0.263 29.943 29.700 -0.033 0.000 0.766 468 E HN 0.561 nan 8.360 nan 0.000 0.468 469 c N -1.647 117.004 118.600 0.085 0.000 4.154 469 c HA 0.387 4.957 4.570 -0.000 0.000 0.359 469 c C 0.057 174.315 174.090 0.279 0.000 1.702 469 c CA -0.868 55.552 56.329 0.152 0.000 1.900 469 c CB -0.705 41.879 42.510 0.123 0.000 3.051 469 c HN -0.094 nan 8.230 nan 0.000 0.670 470 F N 3.513 123.453 119.950 -0.016 0.000 2.443 470 F HA 0.554 5.081 4.527 -0.000 0.000 0.353 470 F C 0.856 176.653 175.800 -0.006 0.000 1.101 470 F CA 0.295 58.294 58.000 -0.001 0.000 1.226 470 F CB 0.485 39.508 39.000 0.039 0.000 1.140 470 F HN 0.406 nan 8.300 nan 0.000 0.557 471 Q N 0.407 120.270 119.800 0.105 0.000 3.226 471 Q HA 0.399 4.739 4.340 -0.000 0.000 0.276 471 Q C -0.965 175.040 176.000 0.009 0.000 1.029 471 Q CA -1.122 54.709 55.803 0.046 0.000 0.854 471 Q CB 1.401 30.146 28.738 0.012 0.000 1.567 471 Q HN 0.554 nan 8.270 nan 0.000 0.481 472 E N 0.923 121.119 120.200 -0.006 0.000 2.216 472 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 472 E C -0.910 175.671 176.600 -0.031 0.000 0.997 472 E CA -0.444 55.944 56.400 -0.021 0.000 0.817 472 E CB 1.076 30.769 29.700 -0.011 0.000 1.096 472 E HN 0.249 nan 8.360 nan 0.000 0.393 473 R N 2.222 122.697 120.500 -0.042 0.000 2.537 473 R HA 0.013 4.353 4.340 -0.000 0.000 0.281 473 R C -0.679 175.606 176.300 -0.025 0.000 0.988 473 R CA 0.264 56.341 56.100 -0.038 0.000 1.077 473 R CB 0.441 30.717 30.300 -0.040 0.000 0.932 473 R HN 0.367 nan 8.270 nan 0.000 0.409 474 S N 3.435 119.122 115.700 -0.022 0.000 2.548 474 S HA 0.182 4.652 4.470 -0.000 0.000 0.277 474 S C -0.507 174.085 174.600 -0.013 0.000 1.315 474 S CA 0.218 58.409 58.200 -0.015 0.000 1.050 474 S CB 0.584 63.776 63.200 -0.013 0.000 0.918 474 S HN 0.976 nan 8.310 nan 0.000 0.497 475 N N 0.000 118.694 118.700 -0.010 0.000 1.763 475 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 475 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 475 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667