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 2i4j_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 2.436 118.133 115.700 -0.005 0.000 2.474 208 S HA -0.078 4.393 4.470 0.002 0.000 0.235 208 S C 1.774 176.373 174.600 -0.001 0.000 0.997 208 S CA 0.832 59.028 58.200 -0.007 0.000 0.949 208 S CB -0.007 63.185 63.200 -0.013 0.000 0.766 208 S HN 0.547 nan 8.310 nan 0.000 0.517 209 A N 2.335 125.156 122.820 0.002 0.000 1.898 209 A HA -0.066 4.255 4.320 0.002 0.000 0.216 209 A C 2.019 179.609 177.584 0.011 0.000 1.181 209 A CA 1.428 53.469 52.037 0.006 0.000 0.620 209 A CB -0.713 18.290 19.000 0.006 0.000 0.819 209 A HN 0.446 nan 8.150 nan 0.000 0.442 210 D N 0.009 120.414 120.400 0.009 0.000 2.178 210 D HA -0.076 4.565 4.640 0.002 0.000 0.202 210 D C 1.879 178.189 176.300 0.018 0.000 0.974 210 D CA 0.873 54.879 54.000 0.011 0.000 0.841 210 D CB -0.142 40.662 40.800 0.007 0.000 0.953 210 D HN 0.456 nan 8.370 nan 0.000 0.478 211 L N 0.347 121.579 121.223 0.015 0.000 2.217 211 L HA -0.056 4.285 4.340 0.002 0.000 0.211 211 L C 2.389 179.276 176.870 0.028 0.000 1.107 211 L CA 0.555 55.407 54.840 0.019 0.000 0.783 211 L CB -0.093 41.968 42.059 0.003 0.000 0.919 211 L HN -0.128 nan 8.230 nan 0.000 0.442 212 R N 0.291 120.805 120.500 0.023 0.000 2.115 212 R HA 0.023 4.364 4.340 0.002 0.000 0.226 212 R C 2.285 178.617 176.300 0.053 0.000 1.100 212 R CA 1.235 57.353 56.100 0.030 0.000 0.980 212 R CB -0.799 29.512 30.300 0.019 0.000 0.875 212 R HN 0.294 nan 8.270 nan 0.000 0.445 213 A N 1.274 124.126 122.820 0.052 0.000 1.898 213 A HA -0.117 4.204 4.320 0.002 0.000 0.216 213 A C 2.157 179.806 177.584 0.108 0.000 1.181 213 A CA 0.991 53.070 52.037 0.070 0.000 0.620 213 A CB -0.484 18.543 19.000 0.045 0.000 0.819 213 A HN 0.206 nan 8.150 nan 0.000 0.442 214 L N -0.098 121.180 121.223 0.091 0.000 2.046 214 L HA -0.064 4.277 4.340 0.002 0.000 0.208 214 L C 2.613 179.587 176.870 0.174 0.000 1.077 214 L CA 2.209 57.124 54.840 0.124 0.000 0.747 214 L CB -0.838 41.270 42.059 0.082 0.000 0.896 214 L HN 0.336 nan 8.230 nan 0.000 0.432 215 A N -0.790 122.106 122.820 0.126 0.000 1.902 215 A HA -0.218 4.103 4.320 0.002 0.000 0.217 215 A C 2.275 179.956 177.584 0.161 0.000 1.181 215 A CA 1.918 54.028 52.037 0.122 0.000 0.623 215 A CB -0.499 18.541 19.000 0.067 0.000 0.818 215 A HN 0.403 nan 8.150 nan 0.000 0.443 216 K N -0.951 119.544 120.400 0.159 0.000 2.057 216 K HA -0.094 4.227 4.320 0.002 0.000 0.206 216 K C 1.914 178.633 176.600 0.199 0.000 1.050 216 K CA 1.652 58.052 56.287 0.188 0.000 0.935 216 K CB -0.573 32.014 32.500 0.145 0.000 0.715 216 K HN 0.773 nan 8.250 nan 0.000 0.439 217 H N 0.329 119.468 119.070 0.116 0.000 2.290 217 H HA -0.028 4.530 4.556 0.003 0.000 0.298 217 H C 1.613 177.027 175.328 0.142 0.000 1.087 217 H CA 1.949 58.057 56.048 0.099 0.000 1.291 217 H CB -0.207 29.594 29.762 0.065 0.000 1.369 217 H HN 0.054 nan 8.280 nan 0.000 0.492 218 L N -0.811 120.468 121.223 0.093 0.000 2.083 218 L HA -0.189 4.152 4.340 0.002 0.000 0.209 218 L C 2.299 179.342 176.870 0.288 0.000 1.083 218 L CA 1.354 56.291 54.840 0.163 0.000 0.752 218 L CB -0.617 41.612 42.059 0.283 0.000 0.899 218 L HN 0.355 nan 8.230 nan 0.000 0.433 219 Y N 1.204 121.556 120.300 0.087 0.000 2.181 219 Y HA -0.296 4.251 4.550 -0.005 0.000 0.288 219 Y C 2.255 178.225 175.900 0.117 0.000 1.146 219 Y CA 1.698 59.832 58.100 0.056 0.000 1.164 219 Y CB -0.483 37.981 38.460 0.008 0.000 0.982 219 Y HN 0.266 nan 8.280 nan 0.000 0.515 220 D N -0.902 119.474 120.400 -0.039 0.000 2.104 220 D HA -0.176 4.465 4.640 0.002 0.000 0.194 220 D C 2.099 178.343 176.300 -0.094 0.000 0.994 220 D CA 2.044 55.960 54.000 -0.140 0.000 0.830 220 D CB -0.099 40.654 40.800 -0.077 0.000 0.959 220 D HN 0.338 nan 8.370 nan 0.000 0.452 221 S N -1.237 114.426 115.700 -0.061 0.000 2.402 221 S HA -0.143 4.328 4.470 0.002 0.000 0.229 221 S C 1.706 176.408 174.600 0.170 0.000 1.021 221 S CA 0.735 58.937 58.200 0.004 0.000 0.974 221 S CB -0.602 62.552 63.200 -0.077 0.000 0.800 221 S HN 0.467 nan 8.310 nan 0.000 0.484 222 Y N 2.385 122.764 120.300 0.133 0.000 2.145 222 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 222 Y C 1.974 177.862 175.900 -0.020 0.000 1.145 222 Y CA 1.345 59.459 58.100 0.023 0.000 1.148 222 Y CB -0.248 38.270 38.460 0.097 0.000 0.981 222 Y HN 0.091 nan 8.280 nan 0.000 0.507 223 I N 0.950 121.601 120.570 0.134 0.000 2.264 223 I HA -0.284 3.887 4.170 0.002 0.000 0.248 223 I C 1.983 178.046 176.117 -0.089 0.000 1.111 223 I CA 1.649 62.940 61.300 -0.016 0.000 1.382 223 I CB -1.168 36.728 38.000 -0.174 0.000 1.060 223 I HN 0.338 nan 8.210 nan 0.000 0.418 224 K N -0.021 120.314 120.400 -0.107 0.000 2.296 224 K HA 0.020 4.341 4.320 0.002 0.000 0.200 224 K C 2.085 178.565 176.600 -0.199 0.000 1.048 224 K CA 0.853 57.065 56.287 -0.124 0.000 0.966 224 K CB 0.077 32.519 32.500 -0.097 0.000 0.754 224 K HN 0.135 nan 8.250 nan 0.000 0.466 225 S N 0.012 115.504 115.700 -0.346 0.000 2.483 225 S HA 0.157 4.628 4.470 0.002 0.000 0.221 225 S C -0.113 174.029 174.600 -0.763 0.000 1.030 225 S CA 0.124 57.965 58.200 -0.599 0.000 0.925 225 S CB 0.240 62.943 63.200 -0.829 0.000 0.795 225 S HN 0.051 nan 8.310 nan 0.000 0.511 226 F N 1.768 121.542 119.950 -0.293 0.000 2.347 226 F HA 0.426 4.953 4.527 -0.001 0.000 0.366 226 F C -1.974 173.693 175.800 -0.222 0.000 1.107 226 F CA -2.644 55.157 58.000 -0.332 0.000 1.058 226 F CB 0.797 39.433 39.000 -0.608 0.000 1.236 226 F HN -0.077 nan 8.300 nan 0.000 0.456 227 P HA -0.157 nan 4.420 nan 0.000 0.216 227 P C 0.013 177.325 177.300 0.020 0.000 1.150 227 P CA 1.070 64.169 63.100 -0.001 0.000 0.837 227 P CB 0.374 32.074 31.700 -0.001 0.000 0.786 228 L N 0.219 121.459 121.223 0.029 0.000 2.324 228 L HA 0.331 4.672 4.340 0.002 0.000 0.274 228 L C 0.295 177.185 176.870 0.033 0.000 1.012 228 L CA -0.563 54.299 54.840 0.037 0.000 0.859 228 L CB 0.300 42.384 42.059 0.043 0.000 1.224 228 L HN -0.116 nan 8.230 nan 0.000 0.429 229 T N 0.003 114.599 114.554 0.069 0.000 2.754 229 T HA 0.201 4.552 4.350 0.002 0.000 0.286 229 T C 1.056 175.838 174.700 0.137 0.000 0.997 229 T CA -0.198 61.982 62.100 0.133 0.000 0.982 229 T CB 0.902 69.903 68.868 0.222 0.000 1.027 229 T HN 0.628 nan 8.240 nan 0.000 0.529 230 K N 0.052 120.564 120.400 0.186 0.000 2.057 230 K HA -0.020 4.301 4.320 0.002 0.000 0.206 230 K C 2.512 179.185 176.600 0.122 0.000 1.050 230 K CA 1.035 57.409 56.287 0.145 0.000 0.935 230 K CB -0.857 31.736 32.500 0.155 0.000 0.715 230 K HN 0.707 nan 8.250 nan 0.000 0.439 231 A N 1.806 124.707 122.820 0.135 0.000 1.892 231 A HA -0.266 4.055 4.320 0.002 0.000 0.218 231 A C 2.060 179.697 177.584 0.088 0.000 1.188 231 A CA 2.167 54.268 52.037 0.106 0.000 0.631 231 A CB -0.547 18.527 19.000 0.124 0.000 0.822 231 A HN 0.410 nan 8.150 nan 0.000 0.447 232 K N -0.549 119.907 120.400 0.093 0.000 2.025 232 K HA 0.008 4.329 4.320 0.002 0.000 0.207 232 K C 2.158 178.803 176.600 0.075 0.000 1.049 232 K CA 1.259 57.592 56.287 0.076 0.000 0.933 232 K CB -0.385 32.159 32.500 0.073 0.000 0.714 232 K HN 0.338 nan 8.250 nan 0.000 0.438 233 A N 1.524 124.396 122.820 0.086 0.000 1.883 233 A HA -0.183 4.138 4.320 0.002 0.000 0.217 233 A C 2.011 179.646 177.584 0.084 0.000 1.186 233 A CA 1.547 53.641 52.037 0.094 0.000 0.624 233 A CB -0.505 18.558 19.000 0.104 0.000 0.822 233 A HN 0.242 nan 8.150 nan 0.000 0.444 234 R N -0.180 120.366 120.500 0.076 0.000 2.115 234 R HA 0.058 4.399 4.340 0.002 0.000 0.230 234 R C 2.276 178.600 176.300 0.040 0.000 1.111 234 R CA 1.292 57.427 56.100 0.058 0.000 0.976 234 R CB -1.571 28.762 30.300 0.055 0.000 0.870 234 R HN 0.534 nan 8.270 nan 0.000 0.445 235 A N 1.090 123.935 122.820 0.042 0.000 1.898 235 A HA -0.064 4.257 4.320 0.002 0.000 0.216 235 A C 2.294 179.891 177.584 0.021 0.000 1.181 235 A CA 1.073 53.128 52.037 0.030 0.000 0.620 235 A CB -0.430 18.591 19.000 0.035 0.000 0.819 235 A HN 0.188 nan 8.150 nan 0.000 0.442 236 I N -0.532 120.057 120.570 0.031 0.000 2.252 236 I HA -0.222 3.949 4.170 0.002 0.000 0.245 236 I C 2.313 178.421 176.117 -0.015 0.000 1.102 236 I CA 1.024 62.337 61.300 0.023 0.000 1.385 236 I CB -0.280 37.752 38.000 0.053 0.000 1.064 236 I HN 0.269 nan 8.210 nan 0.000 0.414 237 L N 0.198 121.414 121.223 -0.011 0.000 2.109 237 L HA -0.143 4.198 4.340 0.002 0.000 0.207 237 L C 2.514 179.339 176.870 -0.075 0.000 1.086 237 L CA 1.707 56.505 54.840 -0.070 0.000 0.760 237 L CB -0.793 41.263 42.059 -0.004 0.000 0.910 237 L HN 0.392 nan 8.230 nan 0.000 0.437 238 T N -3.087 111.448 114.554 -0.032 0.000 3.148 238 T HA 0.296 4.647 4.350 0.002 0.000 0.253 238 T C 1.301 175.981 174.700 -0.033 0.000 1.134 238 T CA 0.240 62.323 62.100 -0.029 0.000 1.051 238 T CB -0.182 68.680 68.868 -0.009 0.000 0.959 238 T HN 0.485 nan 8.240 nan 0.000 0.525 239 G N 2.877 111.653 108.800 -0.039 0.000 2.611 239 G HA2 -0.475 3.486 3.960 0.002 0.000 0.301 239 G HA3 -0.475 3.486 3.960 0.002 0.000 0.301 239 G C 0.399 175.289 174.900 -0.018 0.000 1.233 239 G CA 1.016 46.096 45.100 -0.033 0.000 0.993 239 G HN 0.924 nan 8.290 nan 0.000 0.553 240 K N -0.936 119.453 120.400 -0.018 0.000 3.274 240 K HA -0.198 4.123 4.320 0.002 0.000 0.300 240 K C 0.251 176.848 176.600 -0.005 0.000 1.230 240 K CA 2.328 58.608 56.287 -0.011 0.000 0.884 240 K CB -1.651 30.844 32.500 -0.008 0.000 1.242 240 K HN 1.484 nan 8.250 nan 0.000 0.467 241 T N -1.525 113.026 114.554 -0.006 0.000 2.876 241 T HA 0.455 4.806 4.350 0.002 0.000 0.289 241 T C 0.404 175.106 174.700 0.002 0.000 1.014 241 T CA 0.040 62.141 62.100 0.001 0.000 0.986 241 T CB 2.033 70.904 68.868 0.005 0.000 1.021 241 T HN 0.127 nan 8.240 nan 0.000 0.458 242 T N 2.499 117.057 114.554 0.007 0.000 2.971 242 T HA 0.104 4.455 4.350 0.002 0.000 0.252 242 T C 1.316 176.025 174.700 0.015 0.000 1.022 242 T CA 0.237 62.343 62.100 0.010 0.000 0.980 242 T CB -0.001 68.873 68.868 0.009 0.000 1.044 242 T HN 0.747 nan 8.240 nan 0.000 0.501 243 D N 2.475 122.884 120.400 0.015 0.000 2.097 243 D HA -0.099 4.542 4.640 0.002 0.000 0.195 243 D C 1.249 177.563 176.300 0.023 0.000 0.989 243 D CA 1.028 55.038 54.000 0.017 0.000 0.827 243 D CB 0.239 41.048 40.800 0.016 0.000 0.966 243 D HN 0.299 nan 8.370 nan 0.000 0.456 244 K N -0.039 120.376 120.400 0.026 0.000 3.301 244 K HA 0.266 4.587 4.320 0.002 0.000 0.170 244 K C -0.979 175.645 176.600 0.039 0.000 1.061 244 K CA -0.462 55.846 56.287 0.035 0.000 0.807 244 K CB 0.194 32.716 32.500 0.037 0.000 0.889 244 K HN -0.145 nan 8.250 nan 0.000 0.564 245 S N 3.797 119.518 115.700 0.036 0.000 2.549 245 S HA 0.326 4.797 4.470 0.002 0.000 0.279 245 S C -1.960 172.681 174.600 0.068 0.000 1.321 245 S CA -0.612 57.606 58.200 0.031 0.000 1.054 245 S CB 0.596 63.809 63.200 0.022 0.000 0.899 245 S HN 0.450 nan 8.310 nan 0.000 0.497 246 P HA 0.330 nan 4.420 nan 0.000 0.282 246 P C -0.793 176.620 177.300 0.188 0.000 1.259 246 P CA -0.649 62.542 63.100 0.151 0.000 0.826 246 P CB 0.550 32.351 31.700 0.168 0.000 1.064 247 F N 2.067 122.099 119.950 0.136 0.000 2.399 247 F HA 0.300 4.827 4.527 0.001 0.000 0.342 247 F C -0.554 175.367 175.800 0.201 0.000 1.106 247 F CA -0.267 57.818 58.000 0.142 0.000 1.196 247 F CB 0.778 39.862 39.000 0.139 0.000 1.163 247 F HN 0.000 nan 8.300 nan 0.000 0.547 248 V N 7.264 126.790 119.914 -0.646 0.000 2.398 248 V HA 0.305 4.426 4.120 0.002 0.000 0.286 248 V C -0.126 175.798 176.094 -0.282 0.000 1.026 248 V CA -0.809 61.352 62.300 -0.231 0.000 0.868 248 V CB 1.312 33.109 31.823 -0.044 0.000 0.982 248 V HN 0.451 nan 8.190 nan 0.000 0.443 249 I N 6.775 127.319 120.570 -0.044 0.000 2.307 249 I HA 0.294 4.465 4.170 0.002 0.000 0.289 249 I C 0.159 176.165 176.117 -0.185 0.000 1.021 249 I CA -0.050 61.145 61.300 -0.175 0.000 1.224 249 I CB 0.646 38.551 38.000 -0.158 0.000 1.376 249 I HN 0.910 nan 8.210 nan 0.000 0.470 250 Y N 3.410 123.488 120.300 -0.369 0.000 2.610 250 Y HA 0.437 4.987 4.550 0.002 0.000 0.254 250 Y C -0.496 175.220 175.900 -0.306 0.000 1.110 250 Y CA -0.863 57.096 58.100 -0.235 0.000 1.238 250 Y CB 0.417 38.824 38.460 -0.089 0.000 1.322 250 Y HN 0.481 nan 8.280 nan 0.000 0.547 251 D N -1.911 117.790 120.400 -1.165 0.000 2.738 251 D HA 0.126 4.767 4.640 0.002 0.000 0.308 251 D C 0.575 176.444 176.300 -0.719 0.000 1.311 251 D CA -0.658 52.896 54.000 -0.742 0.000 0.799 251 D CB 0.262 40.750 40.800 -0.520 0.000 1.332 251 D HN -0.127 nan 8.370 nan 0.000 0.441 252 M N 0.248 119.709 119.600 -0.233 0.000 2.108 252 M HA -0.071 4.410 4.480 0.002 0.000 0.261 252 M C 1.558 177.760 176.300 -0.162 0.000 1.066 252 M CA 1.712 56.946 55.300 -0.110 0.000 1.107 252 M CB -1.625 30.980 32.600 0.009 0.000 1.356 252 M HN 0.585 nan 8.290 nan 0.000 0.406 253 N N 0.552 119.144 118.700 -0.180 0.000 2.058 253 N HA -0.128 4.612 4.740 0.002 0.000 0.191 253 N C 1.705 177.145 175.510 -0.118 0.000 1.037 253 N CA 2.230 55.208 53.050 -0.120 0.000 0.848 253 N CB -0.060 38.373 38.487 -0.091 0.000 1.021 253 N HN 0.403 nan 8.380 nan 0.000 0.422 254 S N -0.043 115.504 115.700 -0.256 0.000 2.419 254 S HA -0.140 4.331 4.470 0.002 0.000 0.233 254 S C 1.915 176.526 174.600 0.018 0.000 1.016 254 S CA 0.751 58.896 58.200 -0.092 0.000 0.974 254 S CB -0.551 62.406 63.200 -0.405 0.000 0.786 254 S HN 0.329 nan 8.310 nan 0.000 0.492 255 L N 1.365 122.468 121.223 -0.199 0.000 1.994 255 L HA 0.074 4.415 4.340 0.002 0.000 0.208 255 L C 2.501 179.358 176.870 -0.022 0.000 1.071 255 L CA 1.765 56.521 54.840 -0.139 0.000 0.745 255 L CB -0.731 41.210 42.059 -0.197 0.000 0.892 255 L HN 0.277 nan 8.230 nan 0.000 0.431 256 M N -1.496 118.088 119.600 -0.027 0.000 2.073 256 M HA -0.287 4.194 4.480 0.002 0.000 0.258 256 M C 2.246 178.552 176.300 0.010 0.000 1.070 256 M CA 2.004 57.303 55.300 -0.001 0.000 1.103 256 M CB -0.485 32.110 32.600 -0.007 0.000 1.321 256 M HN 0.296 nan 8.290 nan 0.000 0.405 257 M N -0.090 119.522 119.600 0.020 0.000 2.108 257 M HA -0.123 4.358 4.480 0.002 0.000 0.261 257 M C 2.421 178.602 176.300 -0.198 0.000 1.066 257 M CA 1.900 57.174 55.300 -0.043 0.000 1.107 257 M CB -1.987 30.657 32.600 0.073 0.000 1.356 257 M HN 0.490 nan 8.290 nan 0.000 0.406 258 G N -0.126 108.659 108.800 -0.026 0.000 2.503 258 G HA2 -0.259 3.701 3.960 0.002 0.000 0.221 258 G HA3 -0.259 3.701 3.960 0.002 0.000 0.221 258 G C 1.355 176.346 174.900 0.152 0.000 1.131 258 G CA 0.977 46.093 45.100 0.027 0.000 0.756 258 G HN 0.564 nan 8.290 nan 0.000 0.572 259 E N -0.010 120.295 120.200 0.174 0.000 2.382 259 E HA 0.029 4.380 4.350 0.002 0.000 0.190 259 E C 1.313 177.938 176.600 0.040 0.000 1.125 259 E CA -0.010 56.533 56.400 0.239 0.000 0.929 259 E CB 0.077 29.891 29.700 0.190 0.000 1.053 259 E HN 0.449 nan 8.360 nan 0.000 0.475 260 D N -0.043 120.313 120.400 -0.074 0.000 3.012 260 D HA -0.043 4.598 4.640 0.002 0.000 0.284 260 D C 1.555 177.766 176.300 -0.149 0.000 1.259 260 D CA 0.330 54.259 54.000 -0.118 0.000 1.036 260 D CB 0.186 40.893 40.800 -0.155 0.000 1.167 260 D HN -0.020 nan 8.370 nan 0.000 0.429 261 K N -0.172 120.089 120.400 -0.231 0.000 2.365 261 K HA 0.004 4.325 4.320 0.002 0.000 0.199 261 K C 0.033 176.540 176.600 -0.154 0.000 1.045 261 K CA 0.370 56.549 56.287 -0.181 0.000 0.962 261 K CB 0.258 32.633 32.500 -0.208 0.000 0.759 261 K HN 0.149 nan 8.250 nan 0.000 0.469 262 I N 1.075 121.533 120.570 -0.185 0.000 2.569 262 I HA 0.182 4.353 4.170 0.002 0.000 0.296 262 I C -0.297 175.534 176.117 -0.476 0.000 1.028 262 I CA -0.791 60.317 61.300 -0.319 0.000 1.082 262 I CB 1.796 39.589 38.000 -0.346 0.000 1.264 262 I HN -0.201 nan 8.210 nan 0.000 0.429 263 K N 4.894 124.982 120.400 -0.520 0.000 2.339 263 K HA 0.427 4.748 4.320 0.002 0.000 0.286 263 K C -1.734 174.500 176.600 -0.610 0.000 1.050 263 K CA 0.159 56.204 56.287 -0.402 0.000 0.956 263 K CB 0.338 32.685 32.500 -0.256 0.000 0.990 263 K HN 0.418 nan 8.250 nan 0.000 0.475 264 F N 3.600 123.531 119.950 -0.031 0.000 2.831 264 F HA 0.227 4.755 4.527 0.001 0.000 0.346 264 F C -0.266 175.462 175.800 -0.119 0.000 1.224 264 F CA -0.903 57.084 58.000 -0.022 0.000 1.048 264 F CB 1.745 40.800 39.000 0.092 0.000 1.339 264 F HN 0.401 nan 8.300 nan 0.000 0.514 265 K N 4.471 124.798 120.400 -0.121 0.000 2.199 265 K HA 0.168 4.489 4.320 0.002 0.000 0.226 265 K C -0.408 175.885 176.600 -0.510 0.000 1.237 265 K CA 0.248 56.369 56.287 -0.278 0.000 1.170 265 K CB -0.307 31.990 32.500 -0.338 0.000 1.418 265 K HN 0.557 nan 8.250 nan 0.000 0.255 266 H N -0.344 118.754 119.070 0.046 0.000 3.015 266 H HA 0.369 4.926 4.556 0.001 0.000 0.282 266 H C -0.170 175.167 175.328 0.015 0.000 1.508 266 H CA -0.875 55.184 56.048 0.018 0.000 1.209 266 H CB 0.869 30.631 29.762 0.000 0.000 1.869 266 H HN 0.051 nan 8.280 nan 0.000 0.591 267 I N 0.962 121.627 120.570 0.158 0.000 2.396 267 I HA 0.111 4.282 4.170 0.002 0.000 0.292 267 I C 0.948 177.099 176.117 0.057 0.000 0.999 267 I CA 0.043 61.388 61.300 0.075 0.000 1.310 267 I CB 1.568 39.594 38.000 0.043 0.000 1.404 267 I HN 0.517 nan 8.210 nan 0.000 0.496 268 T N 4.903 119.482 114.554 0.043 0.000 2.904 268 T HA 0.107 4.458 4.350 0.002 0.000 0.243 268 T C -1.324 173.384 174.700 0.014 0.000 1.024 268 T CA 0.303 62.421 62.100 0.030 0.000 1.158 268 T CB -0.581 68.305 68.868 0.029 0.000 0.867 268 T HN 0.502 nan 8.240 nan 0.000 0.429 269 P HA 0.038 nan 4.420 nan 0.000 0.335 269 P C 0.434 177.736 177.300 0.004 0.000 1.416 269 P CA -0.332 62.771 63.100 0.006 0.000 0.828 269 P CB 0.006 31.710 31.700 0.006 0.000 1.966 270 L N 0.716 121.940 121.223 0.003 0.000 2.529 270 L HA -0.124 4.217 4.340 0.002 0.000 0.287 270 L C 1.274 178.143 176.870 -0.002 0.000 1.241 270 L CA 0.972 55.812 54.840 0.001 0.000 0.857 270 L CB 0.459 42.518 42.059 0.001 0.000 1.113 270 L HN 0.465 nan 8.230 nan 0.000 0.504 271 Q N 1.435 121.231 119.800 -0.007 0.000 2.471 271 Q HA 0.111 4.452 4.340 0.002 0.000 0.259 271 Q C 1.184 177.171 176.000 -0.022 0.000 0.850 271 Q CA -0.204 55.589 55.803 -0.017 0.000 0.981 271 Q CB -0.100 28.622 28.738 -0.027 0.000 1.180 271 Q HN 0.539 nan 8.270 nan 0.000 0.571 272 E N 1.815 122.005 120.200 -0.017 0.000 1.998 272 E HA -0.198 4.153 4.350 0.002 0.000 0.221 272 E C 1.459 178.051 176.600 -0.012 0.000 1.018 272 E CA 1.531 57.922 56.400 -0.016 0.000 0.891 272 E CB -0.381 29.314 29.700 -0.008 0.000 0.807 272 E HN 0.396 nan 8.360 nan 0.000 0.523 273 Q N 0.184 119.980 119.800 -0.006 0.000 2.387 273 Q HA 0.076 4.417 4.340 0.002 0.000 0.211 273 Q C -0.146 175.853 176.000 -0.003 0.000 0.952 273 Q CA 0.227 56.028 55.803 -0.004 0.000 0.957 273 Q CB 0.250 28.987 28.738 -0.001 0.000 1.002 273 Q HN 0.017 nan 8.270 nan 0.000 0.502 274 S N 0.607 116.304 115.700 -0.005 0.000 2.440 274 S HA 0.155 4.626 4.470 0.002 0.000 0.142 274 S C -0.534 174.063 174.600 -0.005 0.000 1.578 274 S CA -0.671 57.527 58.200 -0.002 0.000 1.260 274 S CB 0.644 63.844 63.200 0.001 0.000 1.407 274 S HN 0.294 nan 8.310 nan 0.000 0.392 275 K N 2.760 123.155 120.400 -0.009 0.000 5.294 275 K HA -0.191 4.130 4.320 0.002 0.000 0.344 275 K C 0.313 176.888 176.600 -0.041 0.000 0.909 275 K CA 0.563 56.840 56.287 -0.016 0.000 1.081 275 K CB -0.609 31.894 32.500 0.004 0.000 1.814 275 K HN 0.807 nan 8.250 nan 0.000 0.407 276 E N 0.518 120.679 120.200 -0.065 0.000 2.485 276 E HA -0.092 4.259 4.350 0.002 0.000 0.266 276 E C 1.050 177.570 176.600 -0.132 0.000 1.137 276 E CA 0.134 56.478 56.400 -0.093 0.000 1.010 276 E CB 0.570 30.200 29.700 -0.117 0.000 0.986 276 E HN 0.228 nan 8.360 nan 0.000 0.460 277 V N 1.642 121.483 119.914 -0.121 0.000 2.343 277 V HA -0.278 3.843 4.120 0.002 0.000 0.247 277 V C 2.130 178.085 176.094 -0.231 0.000 1.051 277 V CA 2.674 64.899 62.300 -0.125 0.000 1.036 277 V CB -0.900 30.900 31.823 -0.040 0.000 0.654 277 V HN 0.832 nan 8.190 nan 0.000 0.451 278 A N 0.245 122.862 122.820 -0.338 0.000 1.873 278 A HA -0.216 4.105 4.320 0.002 0.000 0.218 278 A C 2.165 179.314 177.584 -0.725 0.000 1.193 278 A CA 2.487 54.171 52.037 -0.588 0.000 0.629 278 A CB -0.757 17.745 19.000 -0.830 0.000 0.826 278 A HN 0.635 nan 8.150 nan 0.000 0.447 279 I N -1.579 118.600 120.570 -0.650 0.000 2.315 279 I HA -0.234 3.937 4.170 0.002 0.000 0.248 279 I C 2.768 178.791 176.117 -0.157 0.000 1.117 279 I CA 1.462 62.533 61.300 -0.382 0.000 1.404 279 I CB -0.340 37.535 38.000 -0.210 0.000 1.071 279 I HN 0.290 nan 8.210 nan 0.000 0.419 280 R N 0.986 121.365 120.500 -0.202 0.000 2.083 280 R HA -0.137 4.204 4.340 0.002 0.000 0.237 280 R C 2.301 178.346 176.300 -0.424 0.000 1.137 280 R CA 1.629 57.569 56.100 -0.268 0.000 0.951 280 R CB -0.235 29.909 30.300 -0.260 0.000 0.851 280 R HN 0.286 nan 8.270 nan 0.000 0.434 281 I N -0.449 119.940 120.570 -0.300 0.000 2.361 281 I HA -0.268 3.903 4.170 0.002 0.000 0.251 281 I C 1.923 177.985 176.117 -0.092 0.000 1.133 281 I CA 0.955 62.123 61.300 -0.221 0.000 1.413 281 I CB -0.200 37.721 38.000 -0.131 0.000 1.073 281 I HN 0.162 nan 8.210 nan 0.000 0.424 282 F N 1.556 121.394 119.950 -0.187 0.000 2.146 282 F HA -0.223 4.305 4.527 0.002 0.000 0.298 282 F C 2.557 178.348 175.800 -0.015 0.000 1.096 282 F CA 1.669 59.615 58.000 -0.090 0.000 1.275 282 F CB -0.211 38.768 39.000 -0.036 0.000 1.008 282 F HN -0.012 nan 8.300 nan 0.000 0.480 283 Q N -0.416 119.444 119.800 0.100 0.000 2.291 283 Q HA -0.041 4.300 4.340 0.002 0.000 0.205 283 Q C 2.426 178.515 176.000 0.149 0.000 0.970 283 Q CA 1.090 56.965 55.803 0.121 0.000 0.876 283 Q CB -0.529 28.332 28.738 0.204 0.000 0.935 283 Q HN 0.562 nan 8.270 nan 0.000 0.455 284 G N -0.147 108.713 108.800 0.100 0.000 2.404 284 G HA2 -0.243 3.718 3.960 0.002 0.000 0.215 284 G HA3 -0.243 3.718 3.960 0.002 0.000 0.215 284 G C 1.404 176.399 174.900 0.159 0.000 1.174 284 G CA 0.909 46.148 45.100 0.232 0.000 0.780 284 G HN 0.401 nan 8.290 nan 0.000 0.537 285 C N -0.140 119.149 119.300 -0.019 0.000 2.429 285 C HA -0.031 4.430 4.460 0.002 0.000 0.277 285 C C 2.724 177.648 174.990 -0.110 0.000 1.262 285 C CA 0.962 59.931 59.018 -0.081 0.000 1.733 285 C CB -1.027 26.599 27.740 -0.191 0.000 2.010 285 C HN 0.561 nan 8.230 nan 0.000 0.483 286 Q N -0.029 119.661 119.800 -0.182 0.000 2.014 286 Q HA -0.273 4.068 4.340 0.002 0.000 0.207 286 Q C 2.054 178.052 176.000 -0.003 0.000 0.993 286 Q CA 2.261 57.995 55.803 -0.115 0.000 0.850 286 Q CB -0.397 28.300 28.738 -0.070 0.000 0.916 286 Q HN 0.732 nan 8.270 nan 0.000 0.417 287 F N 0.920 120.866 119.950 -0.008 0.000 2.126 287 F HA -0.251 4.277 4.527 0.001 0.000 0.299 287 F C 2.283 178.067 175.800 -0.026 0.000 1.096 287 F CA 1.823 59.834 58.000 0.017 0.000 1.255 287 F CB -0.104 38.937 39.000 0.067 0.000 0.997 287 F HN -0.010 nan 8.300 nan 0.000 0.479 288 R N 0.720 121.157 120.500 -0.104 0.000 2.115 288 R HA -0.073 4.268 4.340 0.002 0.000 0.230 288 R C 2.103 178.239 176.300 -0.274 0.000 1.111 288 R CA 1.890 57.869 56.100 -0.202 0.000 0.976 288 R CB -0.992 29.322 30.300 0.022 0.000 0.870 288 R HN 0.324 nan 8.270 nan 0.000 0.445 289 S N -0.137 115.425 115.700 -0.231 0.000 2.355 289 S HA -0.131 4.340 4.470 0.002 0.000 0.222 289 S C 1.935 176.341 174.600 -0.325 0.000 1.031 289 S CA 1.242 59.286 58.200 -0.258 0.000 0.993 289 S CB -0.629 62.459 63.200 -0.187 0.000 0.859 289 S HN 0.351 nan 8.310 nan 0.000 0.453 290 V N 1.753 121.446 119.914 -0.367 0.000 2.343 290 V HA -0.191 3.930 4.120 0.002 0.000 0.247 290 V C 2.093 177.950 176.094 -0.395 0.000 1.051 290 V CA 2.407 64.452 62.300 -0.426 0.000 1.036 290 V CB -0.638 30.810 31.823 -0.624 0.000 0.654 290 V HN 0.554 nan 8.190 nan 0.000 0.451 291 E N 0.230 120.136 120.200 -0.491 0.000 2.085 291 E HA -0.206 4.145 4.350 0.002 0.000 0.194 291 E C 2.196 178.643 176.600 -0.254 0.000 0.994 291 E CA 1.636 57.786 56.400 -0.417 0.000 0.801 291 E CB -0.443 28.930 29.700 -0.544 0.000 0.743 291 E HN 0.768 nan 8.360 nan 0.000 0.453 292 A N 0.291 122.965 122.820 -0.243 0.000 1.930 292 A HA -0.113 4.208 4.320 0.002 0.000 0.217 292 A C 2.385 179.873 177.584 -0.160 0.000 1.175 292 A CA 1.270 53.206 52.037 -0.168 0.000 0.627 292 A CB -0.565 18.308 19.000 -0.210 0.000 0.815 292 A HN 0.219 nan 8.150 nan 0.000 0.443 293 V N 0.111 119.886 119.914 -0.232 0.000 2.332 293 V HA -0.300 3.821 4.120 0.002 0.000 0.248 293 V C 2.753 178.761 176.094 -0.144 0.000 1.055 293 V CA 2.394 64.568 62.300 -0.210 0.000 1.038 293 V CB -0.764 30.914 31.823 -0.242 0.000 0.651 293 V HN 0.707 nan 8.190 nan 0.000 0.450 294 Q N 0.470 120.179 119.800 -0.150 0.000 2.119 294 Q HA -0.180 4.161 4.340 0.002 0.000 0.201 294 Q C 2.053 177.987 176.000 -0.110 0.000 0.972 294 Q CA 1.859 57.590 55.803 -0.119 0.000 0.847 294 Q CB -0.256 28.408 28.738 -0.123 0.000 0.903 294 Q HN 0.753 nan 8.270 nan 0.000 0.433 295 E N -0.309 119.828 120.200 -0.104 0.000 2.046 295 E HA -0.117 4.234 4.350 0.002 0.000 0.190 295 E C 2.066 178.588 176.600 -0.129 0.000 0.982 295 E CA 1.227 57.538 56.400 -0.148 0.000 0.800 295 E CB -0.180 29.486 29.700 -0.055 0.000 0.756 295 E HN 0.389 nan 8.360 nan 0.000 0.449 296 I N 1.368 121.980 120.570 0.070 0.000 2.286 296 I HA -0.245 3.926 4.170 0.002 0.000 0.248 296 I C 2.377 178.502 176.117 0.013 0.000 1.115 296 I CA 1.132 62.524 61.300 0.153 0.000 1.392 296 I CB -0.335 37.704 38.000 0.066 0.000 1.065 296 I HN 0.092 nan 8.210 nan 0.000 0.418 297 T N -0.184 114.335 114.554 -0.058 0.000 2.746 297 T HA -0.229 4.122 4.350 0.002 0.000 0.267 297 T C 1.821 176.463 174.700 -0.097 0.000 1.039 297 T CA 1.542 63.593 62.100 -0.082 0.000 1.142 297 T CB -0.216 68.616 68.868 -0.059 0.000 0.866 297 T HN 0.456 nan 8.240 nan 0.000 0.444 298 E N -0.219 119.919 120.200 -0.103 0.000 2.077 298 E HA -0.195 4.156 4.350 0.002 0.000 0.193 298 E C 2.038 178.561 176.600 -0.128 0.000 0.989 298 E CA 1.018 57.349 56.400 -0.115 0.000 0.800 298 E CB -0.240 29.370 29.700 -0.149 0.000 0.746 298 E HN 0.580 nan 8.360 nan 0.000 0.452 299 Y N 0.989 121.120 120.300 -0.281 0.000 2.145 299 Y HA -0.212 4.341 4.550 0.004 0.000 0.286 299 Y C 2.143 177.938 175.900 -0.175 0.000 1.145 299 Y CA 1.737 59.690 58.100 -0.245 0.000 1.148 299 Y CB -0.833 37.488 38.460 -0.232 0.000 0.981 299 Y HN 0.148 nan 8.280 nan 0.000 0.507 300 A N 0.619 123.237 122.820 -0.337 0.000 1.903 300 A HA -0.316 4.005 4.320 0.002 0.000 0.219 300 A C 2.185 179.425 177.584 -0.574 0.000 1.191 300 A CA 2.481 54.122 52.037 -0.660 0.000 0.638 300 A CB -0.773 17.689 19.000 -0.897 0.000 0.823 300 A HN 0.577 nan 8.150 nan 0.000 0.451 301 K N 0.376 120.622 120.400 -0.257 0.000 2.281 301 K HA -0.120 4.201 4.320 0.002 0.000 0.203 301 K C 2.068 178.657 176.600 -0.020 0.000 1.046 301 K CA 1.447 57.738 56.287 0.007 0.000 0.938 301 K CB -0.201 32.314 32.500 0.025 0.000 0.737 301 K HN 0.703 nan 8.250 nan 0.000 0.458 302 S N 0.273 115.884 115.700 -0.149 0.000 2.501 302 S HA 0.036 4.507 4.470 0.002 0.000 0.220 302 S C 0.668 175.276 174.600 0.013 0.000 0.997 302 S CA -0.217 57.946 58.200 -0.062 0.000 0.919 302 S CB -0.166 62.937 63.200 -0.162 0.000 0.778 302 S HN -0.007 nan 8.310 nan 0.000 0.523 303 I N 3.850 124.337 120.570 -0.138 0.000 2.581 303 I HA 0.280 4.451 4.170 0.002 0.000 0.285 303 I C -2.421 173.736 176.117 0.066 0.000 1.129 303 I CA -2.291 58.983 61.300 -0.044 0.000 1.397 303 I CB -0.227 37.713 38.000 -0.099 0.000 1.399 303 I HN 0.029 nan 8.210 nan 0.000 0.537 304 P HA 0.080 nan 4.420 nan 0.000 0.258 304 P C 0.946 178.275 177.300 0.047 0.000 1.172 304 P CA 0.964 64.068 63.100 0.007 0.000 0.762 304 P CB 0.452 32.119 31.700 -0.054 0.000 0.764 305 G N 2.890 111.717 108.800 0.045 0.000 2.284 305 G HA2 -0.380 3.581 3.960 0.002 0.000 0.230 305 G HA3 -0.380 3.581 3.960 0.002 0.000 0.230 305 G C 0.908 175.840 174.900 0.053 0.000 1.021 305 G CA 0.186 45.308 45.100 0.037 0.000 0.619 305 G HN 0.487 nan 8.290 nan 0.000 0.510 306 F N 2.402 122.338 119.950 -0.024 0.000 2.095 306 F HA -0.075 4.454 4.527 0.003 0.000 0.298 306 F C 2.738 178.526 175.800 -0.021 0.000 1.104 306 F CA 3.296 61.282 58.000 -0.023 0.000 1.232 306 F CB -0.248 38.731 39.000 -0.035 0.000 0.987 306 F HN 0.503 nan 8.300 nan 0.000 0.475 307 V N -1.672 118.259 119.914 0.029 0.000 3.141 307 V HA -0.095 4.026 4.120 0.002 0.000 0.265 307 V C 1.303 177.329 176.094 -0.113 0.000 1.126 307 V CA 1.670 63.931 62.300 -0.064 0.000 1.141 307 V CB -1.045 30.809 31.823 0.052 0.000 0.743 307 V HN 0.394 nan 8.190 nan 0.000 0.492 308 N N 0.683 119.324 118.700 -0.099 0.000 2.398 308 N HA 0.275 5.016 4.740 0.002 0.000 0.188 308 N C 0.478 175.920 175.510 -0.113 0.000 1.122 308 N CA 0.154 53.155 53.050 -0.082 0.000 0.866 308 N CB 0.456 38.914 38.487 -0.048 0.000 0.970 308 N HN 0.474 nan 8.380 nan 0.000 0.462 309 L N 0.588 121.696 121.223 -0.191 0.000 2.456 309 L HA 0.135 4.476 4.340 0.002 0.000 0.257 309 L C 1.029 177.797 176.870 -0.172 0.000 1.162 309 L CA -0.601 54.124 54.840 -0.192 0.000 0.808 309 L CB 0.578 42.466 42.059 -0.286 0.000 1.136 309 L HN 0.018 nan 8.230 nan 0.000 0.466 310 D N 1.157 121.482 120.400 -0.125 0.000 2.531 310 D HA -0.100 4.541 4.640 0.002 0.000 0.239 310 D C 1.019 177.250 176.300 -0.114 0.000 1.144 310 D CA 0.279 54.224 54.000 -0.093 0.000 0.869 310 D CB 0.958 41.719 40.800 -0.065 0.000 1.160 310 D HN 0.498 nan 8.370 nan 0.000 0.484 311 L N 5.324 126.494 121.223 -0.089 0.000 2.129 311 L HA -0.245 4.096 4.340 0.002 0.000 0.212 311 L C 1.877 178.712 176.870 -0.059 0.000 1.087 311 L CA 1.273 56.065 54.840 -0.081 0.000 0.757 311 L CB -0.146 41.884 42.059 -0.048 0.000 0.896 311 L HN 0.454 nan 8.230 nan 0.000 0.434 312 N N -0.041 118.634 118.700 -0.042 0.000 2.188 312 N HA -0.174 4.567 4.740 0.002 0.000 0.184 312 N C 1.232 176.735 175.510 -0.011 0.000 1.018 312 N CA 1.647 54.687 53.050 -0.017 0.000 0.858 312 N CB -0.238 38.244 38.487 -0.009 0.000 0.989 312 N HN 0.466 nan 8.380 nan 0.000 0.426 313 D N 1.118 121.495 120.400 -0.039 0.000 2.194 313 D HA -0.049 4.592 4.640 0.002 0.000 0.204 313 D C 1.971 178.245 176.300 -0.042 0.000 0.964 313 D CA 0.600 54.581 54.000 -0.031 0.000 0.846 313 D CB -0.107 40.661 40.800 -0.053 0.000 0.962 313 D HN 0.345 nan 8.370 nan 0.000 0.490 314 Q N 0.183 119.898 119.800 -0.141 0.000 2.084 314 Q HA -0.092 4.248 4.340 0.002 0.000 0.202 314 Q C 2.291 178.353 176.000 0.103 0.000 0.978 314 Q CA 0.901 56.586 55.803 -0.198 0.000 0.844 314 Q CB 0.017 28.543 28.738 -0.352 0.000 0.898 314 Q HN 0.154 nan 8.270 nan 0.000 0.426 315 V N 0.534 120.479 119.914 0.052 0.000 2.343 315 V HA -0.253 3.868 4.120 0.002 0.000 0.247 315 V C 2.172 178.322 176.094 0.094 0.000 1.051 315 V CA 2.157 64.500 62.300 0.072 0.000 1.036 315 V CB -0.718 31.128 31.823 0.037 0.000 0.654 315 V HN 0.437 nan 8.190 nan 0.000 0.451 316 T N 0.265 114.883 114.554 0.107 0.000 2.821 316 T HA -0.085 4.266 4.350 0.002 0.000 0.267 316 T C 1.873 176.721 174.700 0.246 0.000 1.046 316 T CA 1.328 63.538 62.100 0.182 0.000 1.139 316 T CB -0.249 68.719 68.868 0.167 0.000 0.871 316 T HN 0.293 nan 8.240 nan 0.000 0.454 317 L N 0.242 121.587 121.223 0.204 0.000 2.083 317 L HA -0.033 4.308 4.340 0.002 0.000 0.209 317 L C 2.397 179.381 176.870 0.190 0.000 1.083 317 L CA 1.060 56.036 54.840 0.226 0.000 0.752 317 L CB -0.503 41.745 42.059 0.314 0.000 0.899 317 L HN 0.254 nan 8.230 nan 0.000 0.433 318 L N -0.301 121.025 121.223 0.172 0.000 2.072 318 L HA -0.201 4.140 4.340 0.002 0.000 0.205 318 L C 2.712 179.584 176.870 0.003 0.000 1.079 318 L CA 1.153 56.033 54.840 0.068 0.000 0.752 318 L CB -0.444 41.656 42.059 0.069 0.000 0.906 318 L HN 0.221 nan 8.230 nan 0.000 0.436 319 K N -0.163 120.232 120.400 -0.008 0.000 2.044 319 K HA -0.243 4.078 4.320 0.002 0.000 0.210 319 K C 1.989 178.445 176.600 -0.241 0.000 1.049 319 K CA 1.989 58.182 56.287 -0.157 0.000 0.927 319 K CB -0.203 32.167 32.500 -0.217 0.000 0.713 319 K HN 0.239 nan 8.250 nan 0.000 0.443 320 Y N -0.995 119.298 120.300 -0.011 0.000 2.510 320 Y HA 0.137 4.687 4.550 0.001 0.000 0.273 320 Y C 2.242 178.131 175.900 -0.019 0.000 1.119 320 Y CA 0.679 58.773 58.100 -0.010 0.000 1.286 320 Y CB 0.415 38.878 38.460 0.004 0.000 1.061 320 Y HN 0.221 nan 8.280 nan 0.000 0.542 321 G N -1.166 107.692 108.800 0.097 0.000 2.545 321 G HA2 -0.079 3.882 3.960 0.002 0.000 0.212 321 G HA3 -0.079 3.882 3.960 0.002 0.000 0.212 321 G C 1.672 176.530 174.900 -0.069 0.000 1.144 321 G CA 0.484 45.594 45.100 0.017 0.000 0.813 321 G HN 0.160 nan 8.290 nan 0.000 0.531 322 V N 1.080 120.929 119.914 -0.107 0.000 2.250 322 V HA -0.318 3.803 4.120 0.002 0.000 0.250 322 V C 2.516 178.387 176.094 -0.371 0.000 1.060 322 V CA 2.566 64.728 62.300 -0.230 0.000 1.030 322 V CB -0.685 30.971 31.823 -0.279 0.000 0.643 322 V HN 0.493 nan 8.190 nan 0.000 0.445 323 H N -0.496 118.385 119.070 -0.314 0.000 2.423 323 H HA -0.091 4.467 4.556 0.002 0.000 0.297 323 H C 2.337 177.350 175.328 -0.525 0.000 1.075 323 H CA 1.567 57.321 56.048 -0.490 0.000 1.342 323 H CB -0.013 29.537 29.762 -0.355 0.000 1.395 323 H HN 0.542 nan 8.280 nan 0.000 0.530 324 E N 0.168 120.288 120.200 -0.132 0.000 2.077 324 E HA -0.140 4.211 4.350 0.002 0.000 0.193 324 E C 1.976 178.470 176.600 -0.176 0.000 0.989 324 E CA 1.048 57.397 56.400 -0.084 0.000 0.800 324 E CB -0.002 29.671 29.700 -0.046 0.000 0.746 324 E HN 0.479 nan 8.360 nan 0.000 0.452 325 I N 0.937 121.378 120.570 -0.215 0.000 2.252 325 I HA -0.260 3.911 4.170 0.002 0.000 0.245 325 I C 2.374 178.324 176.117 -0.277 0.000 1.102 325 I CA 0.904 62.074 61.300 -0.216 0.000 1.385 325 I CB -0.176 37.714 38.000 -0.183 0.000 1.064 325 I HN 0.117 nan 8.210 nan 0.000 0.414 326 I N -0.009 120.316 120.570 -0.408 0.000 2.151 326 I HA -0.349 3.822 4.170 0.002 0.000 0.243 326 I C 2.431 178.332 176.117 -0.360 0.000 1.080 326 I CA 1.798 62.818 61.300 -0.467 0.000 1.339 326 I CB -0.401 37.185 38.000 -0.689 0.000 1.039 326 I HN 0.194 nan 8.210 nan 0.000 0.409 327 Y N 0.464 120.665 120.300 -0.165 0.000 2.314 327 Y HA -0.150 4.400 4.550 0.000 0.000 0.293 327 Y C 2.804 178.653 175.900 -0.084 0.000 1.129 327 Y CA 0.979 58.988 58.100 -0.153 0.000 1.201 327 Y CB -1.504 36.798 38.460 -0.262 0.000 0.999 327 Y HN 0.117 nan 8.280 nan 0.000 0.541 328 T N 0.039 114.588 114.554 -0.009 0.000 2.701 328 T HA -0.188 4.163 4.350 0.002 0.000 0.263 328 T C 2.002 176.691 174.700 -0.017 0.000 1.040 328 T CA 1.682 63.749 62.100 -0.055 0.000 1.147 328 T CB -0.330 68.537 68.868 -0.001 0.000 0.865 328 T HN 0.268 nan 8.240 nan 0.000 0.426 329 M N 0.401 119.964 119.600 -0.062 0.000 2.229 329 M HA 0.040 4.521 4.480 0.002 0.000 0.264 329 M C 2.249 178.526 176.300 -0.038 0.000 1.063 329 M CA 0.893 56.142 55.300 -0.085 0.000 1.114 329 M CB -0.447 31.988 32.600 -0.275 0.000 1.387 329 M HN 0.155 nan 8.290 nan 0.000 0.420 330 L N 1.018 122.224 121.223 -0.028 0.000 2.127 330 L HA -0.088 4.253 4.340 0.002 0.000 0.211 330 L C 2.479 179.370 176.870 0.036 0.000 1.089 330 L CA 1.899 56.738 54.840 -0.001 0.000 0.757 330 L CB -0.745 41.330 42.059 0.027 0.000 0.899 330 L HN 0.197 nan 8.230 nan 0.000 0.434 331 A N -1.554 121.314 122.820 0.079 0.000 1.972 331 A HA -0.160 4.161 4.320 0.002 0.000 0.219 331 A C 2.356 180.016 177.584 0.127 0.000 1.169 331 A CA 1.724 53.824 52.037 0.104 0.000 0.635 331 A CB -0.797 18.269 19.000 0.111 0.000 0.810 331 A HN 0.532 nan 8.150 nan 0.000 0.446 332 S N -0.081 115.693 115.700 0.124 0.000 2.419 332 S HA -0.036 4.435 4.470 0.002 0.000 0.233 332 S C 1.345 176.015 174.600 0.117 0.000 1.016 332 S CA 1.202 59.478 58.200 0.126 0.000 0.974 332 S CB -0.304 62.964 63.200 0.114 0.000 0.786 332 S HN 0.568 nan 8.310 nan 0.000 0.492 333 L N 0.228 121.514 121.223 0.104 0.000 2.611 333 L HA 0.329 4.670 4.340 0.002 0.000 0.229 333 L C 0.167 177.146 176.870 0.181 0.000 1.137 333 L CA 0.103 55.021 54.840 0.131 0.000 0.901 333 L CB -0.469 41.649 42.059 0.099 0.000 1.098 333 L HN 0.245 nan 8.230 nan 0.000 0.456 334 M N 0.481 120.186 119.600 0.175 0.000 2.662 334 M HA 0.401 4.882 4.480 0.002 0.000 0.310 334 M C -0.846 175.618 176.300 0.274 0.000 1.204 334 M CA -0.617 54.832 55.300 0.249 0.000 0.891 334 M CB 2.277 34.972 32.600 0.159 0.000 1.732 334 M HN 0.022 nan 8.290 nan 0.000 0.467 335 N N -0.527 118.386 118.700 0.356 0.000 2.902 335 N HA 0.395 5.136 4.740 0.002 0.000 0.268 335 N C -0.284 175.394 175.510 0.279 0.000 1.450 335 N CA -0.895 52.313 53.050 0.264 0.000 0.819 335 N CB 0.615 39.235 38.487 0.222 0.000 1.540 335 N HN 0.297 nan 8.380 nan 0.000 0.545 336 K N -0.502 120.001 120.400 0.171 0.000 2.281 336 K HA -0.059 4.262 4.320 0.002 0.000 0.203 336 K C -0.157 176.450 176.600 0.013 0.000 1.046 336 K CA 1.183 57.528 56.287 0.097 0.000 0.938 336 K CB -0.340 32.194 32.500 0.056 0.000 0.737 336 K HN 0.562 nan 8.250 nan 0.000 0.458 337 D N -0.939 119.525 120.400 0.107 0.000 2.366 337 D HA 0.101 4.742 4.640 0.002 0.000 0.205 337 D C 0.999 177.335 176.300 0.060 0.000 1.022 337 D CA 0.526 54.582 54.000 0.093 0.000 0.868 337 D CB 0.965 41.891 40.800 0.210 0.000 0.953 337 D HN 0.258 nan 8.370 nan 0.000 0.514 338 G N -0.458 108.434 108.800 0.153 0.000 2.325 338 G HA2 0.349 4.310 3.960 0.002 0.000 0.295 338 G HA3 0.349 4.310 3.960 0.002 0.000 0.295 338 G C -2.086 172.841 174.900 0.046 0.000 1.274 338 G CA -0.260 44.736 45.100 -0.173 0.000 0.857 338 G HN 0.059 nan 8.290 nan 0.000 0.499 339 V N 0.196 119.893 119.914 -0.361 0.000 2.841 339 V HA 0.718 4.839 4.120 0.002 0.000 0.310 339 V C -0.294 175.764 176.094 -0.060 0.000 1.090 339 V CA -0.896 61.374 62.300 -0.049 0.000 0.930 339 V CB 1.566 33.388 31.823 -0.001 0.000 1.014 339 V HN 0.829 nan 8.190 nan 0.000 0.425 340 L N 6.625 127.989 121.223 0.234 0.000 2.461 340 L HA 0.468 4.809 4.340 0.002 0.000 0.272 340 L C 0.124 177.110 176.870 0.193 0.000 1.197 340 L CA 0.153 55.174 54.840 0.301 0.000 0.836 340 L CB 0.906 43.132 42.059 0.278 0.000 1.105 340 L HN 0.716 nan 8.230 nan 0.000 0.477 341 I N -0.795 119.915 120.570 0.234 0.000 3.074 341 I HA 0.458 4.629 4.170 0.002 0.000 0.310 341 I C 0.175 176.464 176.117 0.287 0.000 1.153 341 I CA -0.946 60.500 61.300 0.243 0.000 0.993 341 I CB 2.085 40.238 38.000 0.256 0.000 1.237 341 I HN 0.698 nan 8.210 nan 0.000 0.443 342 S N 1.337 117.221 115.700 0.306 0.000 3.242 342 S HA -0.227 4.244 4.470 0.002 0.000 0.357 342 S C 0.424 175.104 174.600 0.132 0.000 0.897 342 S CA 1.319 59.656 58.200 0.228 0.000 1.349 342 S CB -1.843 61.458 63.200 0.168 0.000 0.981 342 S HN 1.127 nan 8.310 nan 0.000 0.558 343 E N 0.041 120.312 120.200 0.118 0.000 3.065 343 E HA -0.280 4.071 4.350 0.002 0.000 0.277 343 E C 1.140 177.797 176.600 0.096 0.000 1.008 343 E CA 1.337 57.789 56.400 0.087 0.000 0.864 343 E CB -1.891 27.843 29.700 0.056 0.000 1.439 343 E HN 2.314 nan 8.360 nan 0.000 0.445 344 G N -0.467 108.413 108.800 0.133 0.000 2.175 344 G HA2 -0.374 3.587 3.960 0.002 0.000 0.244 344 G HA3 -0.374 3.587 3.960 0.002 0.000 0.244 344 G C 0.595 175.587 174.900 0.154 0.000 0.982 344 G CA 0.470 45.657 45.100 0.146 0.000 0.641 344 G HN 0.379 nan 8.290 nan 0.000 0.527 345 Q N -0.131 119.757 119.800 0.147 0.000 2.311 345 Q HA 0.328 4.669 4.340 0.002 0.000 0.203 345 Q C 1.532 177.677 176.000 0.242 0.000 0.954 345 Q CA 0.847 56.737 55.803 0.145 0.000 0.885 345 Q CB 0.391 29.171 28.738 0.070 0.000 0.963 345 Q HN 0.645 nan 8.270 nan 0.000 0.471 346 G N -0.066 108.920 108.800 0.310 0.000 2.600 346 G HA2 0.554 4.514 3.960 0.002 0.000 0.303 346 G HA3 0.554 4.514 3.960 0.002 0.000 0.303 346 G C -1.883 173.261 174.900 0.406 0.000 1.253 346 G CA -0.531 44.813 45.100 0.406 0.000 0.974 346 G HN 0.104 nan 8.290 nan 0.000 0.483 347 F N 0.884 120.944 119.950 0.183 0.000 2.730 347 F HA 0.571 5.100 4.527 0.004 0.000 0.335 347 F C -0.462 175.419 175.800 0.135 0.000 1.212 347 F CA -0.979 57.107 58.000 0.144 0.000 1.016 347 F CB 1.937 40.997 39.000 0.100 0.000 1.290 347 F HN 0.446 nan 8.300 nan 0.000 0.495 348 M N 5.724 125.199 119.600 -0.208 0.000 2.157 348 M HA 0.378 4.859 4.480 0.002 0.000 0.354 348 M C -0.347 175.790 176.300 -0.271 0.000 1.170 348 M CA -0.083 55.154 55.300 -0.106 0.000 1.060 348 M CB 1.111 33.743 32.600 0.053 0.000 1.615 348 M HN 0.674 nan 8.290 nan 0.000 0.460 349 T N 4.315 118.835 114.554 -0.056 0.000 2.930 349 T HA 0.075 4.426 4.350 0.002 0.000 0.306 349 T C 1.148 175.846 174.700 -0.004 0.000 1.045 349 T CA -0.177 61.909 62.100 -0.023 0.000 1.134 349 T CB 0.843 69.801 68.868 0.150 0.000 0.961 349 T HN 0.773 nan 8.240 nan 0.000 0.545 350 R N 1.450 121.831 120.500 -0.198 0.000 2.096 350 R HA -0.126 4.215 4.340 0.002 0.000 0.235 350 R C 1.948 178.148 176.300 -0.167 0.000 1.127 350 R CA 1.555 57.385 56.100 -0.451 0.000 0.968 350 R CB -0.023 29.684 30.300 -0.988 0.000 0.861 350 R HN 0.604 nan 8.270 nan 0.000 0.440 351 E N -0.233 119.932 120.200 -0.059 0.000 2.106 351 E HA -0.159 4.192 4.350 0.002 0.000 0.192 351 E C 1.449 178.105 176.600 0.094 0.000 0.984 351 E CA 1.066 57.476 56.400 0.017 0.000 0.806 351 E CB -0.294 29.437 29.700 0.051 0.000 0.750 351 E HN 0.339 nan 8.360 nan 0.000 0.458 352 F N 0.481 120.434 119.950 0.005 0.000 2.134 352 F HA -0.104 4.424 4.527 0.001 0.000 0.299 352 F C 1.627 177.440 175.800 0.022 0.000 1.097 352 F CA 1.237 59.244 58.000 0.012 0.000 1.264 352 F CB -0.234 38.768 39.000 0.003 0.000 1.001 352 F HN 0.017 nan 8.300 nan 0.000 0.479 353 L N 0.084 121.257 121.223 -0.084 0.000 2.093 353 L HA -0.174 4.167 4.340 0.002 0.000 0.208 353 L C 2.388 179.225 176.870 -0.055 0.000 1.085 353 L CA 1.462 56.237 54.840 -0.109 0.000 0.755 353 L CB -0.603 41.532 42.059 0.127 0.000 0.904 353 L HN 0.038 nan 8.230 nan 0.000 0.435 354 K N -0.077 120.315 120.400 -0.014 0.000 2.525 354 K HA -0.061 4.260 4.320 0.002 0.000 0.192 354 K C 1.632 178.221 176.600 -0.019 0.000 1.029 354 K CA 0.914 57.206 56.287 0.008 0.000 1.029 354 K CB 0.177 32.680 32.500 0.005 0.000 0.814 354 K HN 0.300 nan 8.250 nan 0.000 0.503 355 S N -0.421 115.235 115.700 -0.073 0.000 2.557 355 S HA 0.205 4.676 4.470 0.002 0.000 0.223 355 S C 0.518 175.055 174.600 -0.106 0.000 0.969 355 S CA -0.674 57.486 58.200 -0.067 0.000 0.927 355 S CB -0.105 63.073 63.200 -0.037 0.000 0.806 355 S HN 0.066 nan 8.310 nan 0.000 0.489 356 L N 1.991 123.135 121.223 -0.131 0.000 2.466 356 L HA 0.358 4.699 4.340 0.002 0.000 0.257 356 L C 1.240 178.124 176.870 0.023 0.000 1.189 356 L CA -0.919 53.857 54.840 -0.107 0.000 0.813 356 L CB 0.301 42.298 42.059 -0.102 0.000 1.118 356 L HN 0.271 nan 8.230 nan 0.000 0.471 357 R N 1.355 121.888 120.500 0.054 0.000 2.598 357 R HA -0.134 4.207 4.340 0.002 0.000 0.266 357 R C 0.916 177.310 176.300 0.157 0.000 0.977 357 R CA -0.136 56.038 56.100 0.123 0.000 1.097 357 R CB 0.465 30.875 30.300 0.183 0.000 0.911 357 R HN 0.569 nan 8.270 nan 0.000 0.419 358 K N 3.495 123.940 120.400 0.074 0.000 2.113 358 K HA -0.244 4.077 4.320 0.002 0.000 0.224 358 K C -0.650 175.939 176.600 -0.018 0.000 0.975 358 K CA 2.621 58.919 56.287 0.018 0.000 0.973 358 K CB -1.814 30.681 32.500 -0.007 0.000 0.867 358 K HN 0.662 nan 8.250 nan 0.000 0.470 359 P HA -0.075 nan 4.420 nan 0.000 0.215 359 P C 1.679 178.904 177.300 -0.126 0.000 1.157 359 P CA 1.339 64.303 63.100 -0.226 0.000 0.856 359 P CB -0.211 31.234 31.700 -0.425 0.000 0.786 360 F N 0.953 120.971 119.950 0.113 0.000 2.293 360 F HA 0.054 4.582 4.527 0.001 0.000 0.300 360 F C 2.681 178.582 175.800 0.169 0.000 1.086 360 F CA 1.261 59.398 58.000 0.230 0.000 1.375 360 F CB -1.723 37.302 39.000 0.042 0.000 1.045 360 F HN -0.035 nan 8.300 nan 0.000 0.516 361 G N 0.387 109.324 108.800 0.228 0.000 2.479 361 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 361 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 361 G C 0.589 175.550 174.900 0.102 0.000 1.115 361 G CA 1.403 46.572 45.100 0.115 0.000 0.757 361 G HN 0.516 nan 8.290 nan 0.000 0.560 362 D N -1.897 118.552 120.400 0.083 0.000 2.513 362 D HA 0.188 4.829 4.640 0.002 0.000 0.222 362 D C 1.274 177.598 176.300 0.040 0.000 1.210 362 D CA -0.689 53.334 54.000 0.038 0.000 0.825 362 D CB -0.308 40.464 40.800 -0.046 0.000 1.037 362 D HN 0.172 nan 8.370 nan 0.000 0.506 363 F N 0.865 120.863 119.950 0.080 0.000 2.134 363 F HA -0.036 4.492 4.527 0.001 0.000 0.299 363 F C 2.093 177.983 175.800 0.150 0.000 1.097 363 F CA 1.185 59.260 58.000 0.125 0.000 1.264 363 F CB 0.000 39.133 39.000 0.221 0.000 1.001 363 F HN -0.021 nan 8.300 nan 0.000 0.479 364 M N -1.055 118.759 119.600 0.357 0.000 2.476 364 M HA -0.035 4.446 4.480 0.002 0.000 0.262 364 M C 1.929 178.403 176.300 0.289 0.000 1.111 364 M CA 0.726 56.183 55.300 0.262 0.000 1.127 364 M CB -0.851 31.914 32.600 0.275 0.000 1.376 364 M HN 0.038 nan 8.290 nan 0.000 0.465 365 E N 1.733 122.109 120.200 0.292 0.000 2.070 365 E HA -0.154 4.197 4.350 0.002 0.000 0.197 365 E C -0.883 175.850 176.600 0.222 0.000 1.004 365 E CA 1.974 58.548 56.400 0.289 0.000 0.805 365 E CB -1.205 28.583 29.700 0.148 0.000 0.744 365 E HN 0.255 nan 8.360 nan 0.000 0.451 366 P HA -0.144 nan 4.420 nan 0.000 0.222 366 P C 0.644 177.983 177.300 0.064 0.000 1.147 366 P CA 1.238 64.377 63.100 0.066 0.000 0.790 366 P CB 0.119 31.813 31.700 -0.010 0.000 0.780 367 K N -0.551 119.860 120.400 0.018 0.000 2.062 367 K HA -0.025 4.296 4.320 0.002 0.000 0.205 367 K C 2.084 178.713 176.600 0.049 0.000 1.051 367 K CA 1.002 57.267 56.287 -0.036 0.000 0.941 367 K CB -1.323 31.085 32.500 -0.152 0.000 0.719 367 K HN 0.192 nan 8.250 nan 0.000 0.440 368 F N 2.261 122.277 119.950 0.110 0.000 2.134 368 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 368 F C 2.286 178.141 175.800 0.092 0.000 1.097 368 F CA 1.274 59.332 58.000 0.096 0.000 1.264 368 F CB -0.390 38.653 39.000 0.072 0.000 1.001 368 F HN 0.143 nan 8.300 nan 0.000 0.479 369 E N -0.704 119.670 120.200 0.289 0.000 2.085 369 E HA -0.260 4.091 4.350 0.002 0.000 0.194 369 E C 2.085 178.797 176.600 0.186 0.000 0.994 369 E CA 1.533 58.050 56.400 0.195 0.000 0.801 369 E CB -0.499 29.293 29.700 0.153 0.000 0.743 369 E HN 0.431 nan 8.360 nan 0.000 0.453 370 F N 1.601 121.593 119.950 0.069 0.000 2.113 370 F HA -0.075 4.454 4.527 0.004 0.000 0.297 370 F C 2.243 178.111 175.800 0.114 0.000 1.103 370 F CA 1.295 59.331 58.000 0.060 0.000 1.248 370 F CB -0.463 38.530 39.000 -0.012 0.000 0.999 370 F HN -0.073 nan 8.300 nan 0.000 0.475 371 A N 0.256 123.044 122.820 -0.054 0.000 1.917 371 A HA -0.174 4.147 4.320 0.002 0.000 0.219 371 A C 2.322 179.883 177.584 -0.040 0.000 1.182 371 A CA 2.234 54.214 52.037 -0.095 0.000 0.633 371 A CB -1.505 17.539 19.000 0.073 0.000 0.819 371 A HN 0.307 nan 8.150 nan 0.000 0.448 372 V N 0.173 120.110 119.914 0.039 0.000 2.407 372 V HA -0.280 3.841 4.120 0.002 0.000 0.248 372 V C 2.453 178.537 176.094 -0.017 0.000 1.055 372 V CA 2.383 64.708 62.300 0.041 0.000 1.049 372 V CB -0.642 31.226 31.823 0.075 0.000 0.662 372 V HN 0.583 nan 8.190 nan 0.000 0.455 373 K N -0.868 119.500 120.400 -0.052 0.000 2.021 373 K HA -0.099 4.222 4.320 0.002 0.000 0.205 373 K C 2.160 178.688 176.600 -0.121 0.000 1.047 373 K CA 1.453 57.701 56.287 -0.065 0.000 0.943 373 K CB -0.398 32.084 32.500 -0.029 0.000 0.725 373 K HN 0.368 nan 8.250 nan 0.000 0.439 374 F N 3.330 123.018 119.950 -0.436 0.000 2.126 374 F HA -0.207 4.322 4.527 0.002 0.000 0.299 374 F C 1.726 177.370 175.800 -0.260 0.000 1.096 374 F CA 1.512 59.235 58.000 -0.461 0.000 1.255 374 F CB -0.221 38.247 39.000 -0.886 0.000 0.997 374 F HN 0.034 nan 8.300 nan 0.000 0.479 375 N N 0.510 119.160 118.700 -0.083 0.000 2.364 375 N HA -0.099 4.642 4.740 0.002 0.000 0.183 375 N C 1.816 177.249 175.510 -0.127 0.000 1.022 375 N CA 1.057 54.058 53.050 -0.082 0.000 0.883 375 N CB -0.630 37.867 38.487 0.018 0.000 0.965 375 N HN 0.397 nan 8.380 nan 0.000 0.438 376 A N 0.444 123.186 122.820 -0.131 0.000 2.121 376 A HA 0.024 4.345 4.320 0.002 0.000 0.218 376 A C 2.077 179.566 177.584 -0.158 0.000 1.154 376 A CA 0.489 52.461 52.037 -0.110 0.000 0.679 376 A CB -0.444 18.507 19.000 -0.082 0.000 0.795 376 A HN 0.224 nan 8.150 nan 0.000 0.458 377 L N -0.817 120.244 121.223 -0.270 0.000 2.465 377 L HA -0.046 4.295 4.340 0.002 0.000 0.224 377 L C 0.125 176.834 176.870 -0.269 0.000 1.145 377 L CA 0.472 55.118 54.840 -0.324 0.000 0.834 377 L CB -0.609 41.130 42.059 -0.532 0.000 0.944 377 L HN 0.485 nan 8.230 nan 0.000 0.451 378 E N 0.848 120.928 120.200 -0.200 0.000 2.252 378 E HA -0.213 4.138 4.350 0.002 0.000 0.218 378 E C -0.421 176.151 176.600 -0.047 0.000 1.253 378 E CA 0.044 56.391 56.400 -0.088 0.000 0.705 378 E CB -1.686 28.005 29.700 -0.015 0.000 1.172 378 E HN 0.443 nan 8.360 nan 0.000 0.369 379 L N 1.228 122.361 121.223 -0.150 0.000 2.375 379 L HA 0.338 4.679 4.340 0.002 0.000 0.271 379 L C 0.880 177.748 176.870 -0.004 0.000 1.107 379 L CA -0.560 54.219 54.840 -0.102 0.000 0.806 379 L CB 0.577 42.498 42.059 -0.229 0.000 1.146 379 L HN 0.173 nan 8.230 nan 0.000 0.447 380 D N -1.121 119.290 120.400 0.019 0.000 2.506 380 D HA 0.155 4.796 4.640 0.002 0.000 0.254 380 D C 0.254 176.524 176.300 -0.049 0.000 1.089 380 D CA -0.657 53.341 54.000 -0.003 0.000 1.050 380 D CB 0.680 41.461 40.800 -0.032 0.000 1.221 380 D HN 0.338 nan 8.370 nan 0.000 0.589 381 D N -0.472 119.904 120.400 -0.040 0.000 2.149 381 D HA -0.183 4.458 4.640 0.002 0.000 0.198 381 D C 1.969 178.016 176.300 -0.421 0.000 0.990 381 D CA 2.083 56.001 54.000 -0.137 0.000 0.839 381 D CB -0.261 40.682 40.800 0.237 0.000 0.948 381 D HN 0.508 nan 8.370 nan 0.000 0.460 382 S N 0.883 116.223 115.700 -0.601 0.000 2.399 382 S HA -0.159 4.312 4.470 0.002 0.000 0.231 382 S C 1.523 175.946 174.600 -0.295 0.000 1.022 382 S CA 1.000 58.749 58.200 -0.751 0.000 0.983 382 S CB -0.088 62.584 63.200 -0.881 0.000 0.803 382 S HN 0.084 nan 8.310 nan 0.000 0.480 383 D N 2.046 122.338 120.400 -0.180 0.000 2.091 383 D HA 0.049 4.690 4.640 0.002 0.000 0.199 383 D C 2.064 178.371 176.300 0.012 0.000 0.980 383 D CA 1.025 54.995 54.000 -0.050 0.000 0.831 383 D CB -0.480 40.305 40.800 -0.026 0.000 0.987 383 D HN 0.363 nan 8.370 nan 0.000 0.460 384 L N 1.025 122.238 121.223 -0.016 0.000 2.127 384 L HA -0.162 4.179 4.340 0.002 0.000 0.211 384 L C 2.579 179.481 176.870 0.053 0.000 1.089 384 L CA 1.006 55.914 54.840 0.112 0.000 0.757 384 L CB -0.424 41.707 42.059 0.120 0.000 0.899 384 L HN -0.033 nan 8.230 nan 0.000 0.434 385 A N 0.475 123.156 122.820 -0.231 0.000 1.908 385 A HA -0.198 4.123 4.320 0.002 0.000 0.218 385 A C 2.153 179.868 177.584 0.219 0.000 1.181 385 A CA 1.646 53.639 52.037 -0.074 0.000 0.627 385 A CB -0.506 18.439 19.000 -0.093 0.000 0.818 385 A HN 0.329 nan 8.150 nan 0.000 0.445 386 I N -1.749 118.929 120.570 0.180 0.000 2.353 386 I HA -0.136 4.035 4.170 0.002 0.000 0.248 386 I C 2.349 178.634 176.117 0.281 0.000 1.119 386 I CA 1.128 62.565 61.300 0.228 0.000 1.417 386 I CB -1.504 36.605 38.000 0.182 0.000 1.078 386 I HN 0.390 nan 8.210 nan 0.000 0.421 387 F N 2.324 122.358 119.950 0.140 0.000 2.102 387 F HA -0.158 4.370 4.527 0.002 0.000 0.298 387 F C 2.409 178.307 175.800 0.162 0.000 1.105 387 F CA 1.464 59.559 58.000 0.158 0.000 1.239 387 F CB -0.468 38.634 39.000 0.170 0.000 0.991 387 F HN -0.110 nan 8.300 nan 0.000 0.474 388 I N 0.123 120.718 120.570 0.042 0.000 2.286 388 I HA -0.300 3.871 4.170 0.002 0.000 0.248 388 I C 2.617 178.766 176.117 0.054 0.000 1.115 388 I CA 1.192 62.462 61.300 -0.049 0.000 1.392 388 I CB -0.810 37.234 38.000 0.074 0.000 1.065 388 I HN 0.231 nan 8.210 nan 0.000 0.418 389 A N 0.138 123.084 122.820 0.209 0.000 1.930 389 A HA -0.131 4.190 4.320 0.002 0.000 0.217 389 A C 2.429 180.052 177.584 0.066 0.000 1.175 389 A CA 1.499 53.640 52.037 0.174 0.000 0.627 389 A CB -0.854 18.271 19.000 0.207 0.000 0.815 389 A HN 0.229 nan 8.150 nan 0.000 0.443 390 V N 0.613 120.555 119.914 0.046 0.000 2.343 390 V HA -0.245 3.876 4.120 0.002 0.000 0.247 390 V C 2.447 178.510 176.094 -0.052 0.000 1.051 390 V CA 1.716 64.034 62.300 0.030 0.000 1.036 390 V CB -0.615 31.262 31.823 0.090 0.000 0.654 390 V HN 0.510 nan 8.190 nan 0.000 0.451 391 I N -0.132 120.321 120.570 -0.194 0.000 2.163 391 I HA -0.250 3.921 4.170 0.002 0.000 0.243 391 I C 2.360 178.435 176.117 -0.070 0.000 1.085 391 I CA 2.001 63.183 61.300 -0.195 0.000 1.347 391 I CB -0.947 36.862 38.000 -0.318 0.000 1.044 391 I HN 0.274 nan 8.210 nan 0.000 0.408 392 I N 0.229 120.773 120.570 -0.043 0.000 2.226 392 I HA -0.234 3.937 4.170 0.002 0.000 0.245 392 I C 1.187 177.344 176.117 0.066 0.000 1.100 392 I CA 0.843 62.143 61.300 -0.000 0.000 1.374 392 I CB -0.217 37.748 38.000 -0.059 0.000 1.057 392 I HN 0.080 nan 8.210 nan 0.000 0.413 393 L N 2.127 123.391 121.223 0.068 0.000 2.583 393 L HA 0.162 4.503 4.340 0.002 0.000 0.239 393 L C -0.036 176.872 176.870 0.063 0.000 1.347 393 L CA 0.499 55.399 54.840 0.100 0.000 1.246 393 L CB -0.937 41.187 42.059 0.108 0.000 1.496 393 L HN 0.086 nan 8.230 nan 0.000 0.413 394 S N 0.190 115.920 115.700 0.049 0.000 2.410 394 S HA 0.309 4.779 4.470 0.002 0.000 0.304 394 S C 1.379 175.987 174.600 0.012 0.000 1.095 394 S CA -0.438 57.775 58.200 0.022 0.000 1.089 394 S CB 1.601 64.805 63.200 0.005 0.000 0.968 394 S HN 0.632 nan 8.310 nan 0.000 0.480 395 G N 1.529 110.335 108.800 0.010 0.000 2.679 395 G HA2 -0.049 3.912 3.960 0.002 0.000 0.212 395 G HA3 -0.049 3.912 3.960 0.002 0.000 0.212 395 G C 0.118 175.003 174.900 -0.025 0.000 1.137 395 G CA 0.114 45.213 45.100 -0.001 0.000 0.787 395 G HN 0.584 nan 8.290 nan 0.000 0.534 396 D N 0.095 120.473 120.400 -0.038 0.000 2.395 396 D HA 0.155 4.796 4.640 0.002 0.000 0.226 396 D C 0.759 176.985 176.300 -0.123 0.000 1.146 396 D CA -0.277 53.686 54.000 -0.062 0.000 0.830 396 D CB 0.432 41.205 40.800 -0.045 0.000 0.958 396 D HN -0.060 nan 8.370 nan 0.000 0.501 397 R N 1.295 121.704 120.500 -0.151 0.000 2.490 397 R HA 0.299 4.640 4.340 0.002 0.000 0.280 397 R C -2.375 173.711 176.300 -0.356 0.000 1.077 397 R CA -2.127 53.776 56.100 -0.328 0.000 1.065 397 R CB -0.518 29.643 30.300 -0.231 0.000 1.003 397 R HN 0.003 nan 8.270 nan 0.000 0.470 398 P HA 0.090 nan 4.420 nan 0.000 0.267 398 P C 0.553 177.778 177.300 -0.124 0.000 1.205 398 P CA 0.530 63.450 63.100 -0.300 0.000 0.765 398 P CB 0.588 32.118 31.700 -0.282 0.000 0.828 399 G N 2.028 110.801 108.800 -0.044 0.000 2.176 399 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 399 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 399 G C -0.012 174.893 174.900 0.007 0.000 0.979 399 G CA -0.452 44.654 45.100 0.010 0.000 0.641 399 G HN 0.455 nan 8.290 nan 0.000 0.530 400 L N 0.656 121.869 121.223 -0.016 0.000 2.455 400 L HA 0.291 4.632 4.340 0.002 0.000 0.272 400 L C 2.107 178.972 176.870 -0.010 0.000 1.174 400 L CA -0.484 54.350 54.840 -0.009 0.000 0.869 400 L CB 0.627 42.675 42.059 -0.019 0.000 1.130 400 L HN 0.114 nan 8.230 nan 0.000 0.474 401 L N 2.498 123.715 121.223 -0.009 0.000 2.084 401 L HA -0.004 4.337 4.340 0.002 0.000 0.202 401 L C 0.529 177.391 176.870 -0.014 0.000 1.074 401 L CA 1.085 55.919 54.840 -0.010 0.000 0.757 401 L CB -0.163 41.889 42.059 -0.012 0.000 0.918 401 L HN 0.668 nan 8.230 nan 0.000 0.444 402 N N -0.254 118.435 118.700 -0.018 0.000 2.707 402 N HA 0.174 4.915 4.740 0.002 0.000 0.235 402 N C 0.646 176.146 175.510 -0.016 0.000 1.028 402 N CA -0.368 52.671 53.050 -0.018 0.000 0.906 402 N CB 2.056 40.528 38.487 -0.024 0.000 1.131 402 N HN -0.096 nan 8.380 nan 0.000 0.509 403 V N 1.990 121.897 119.914 -0.012 0.000 2.427 403 V HA -0.224 3.897 4.120 0.002 0.000 0.248 403 V C 2.475 178.568 176.094 -0.003 0.000 1.051 403 V CA 1.541 63.836 62.300 -0.008 0.000 1.048 403 V CB -0.288 31.529 31.823 -0.009 0.000 0.666 403 V HN 0.636 nan 8.190 nan 0.000 0.456 404 K N 0.461 120.859 120.400 -0.003 0.000 2.020 404 K HA -0.178 4.143 4.320 0.002 0.000 0.212 404 K C -0.041 176.561 176.600 0.003 0.000 1.050 404 K CA 2.085 58.373 56.287 0.001 0.000 0.929 404 K CB -1.219 31.281 32.500 -0.001 0.000 0.714 404 K HN 0.426 nan 8.250 nan 0.000 0.443 405 P HA -0.161 nan 4.420 nan 0.000 0.218 405 P C 1.559 178.862 177.300 0.005 0.000 1.148 405 P CA 1.372 64.469 63.100 -0.004 0.000 0.822 405 P CB -0.121 31.568 31.700 -0.018 0.000 0.784 406 I N 0.358 120.932 120.570 0.006 0.000 2.202 406 I HA -0.195 3.976 4.170 0.002 0.000 0.242 406 I C 2.456 178.594 176.117 0.035 0.000 1.091 406 I CA 1.533 62.847 61.300 0.024 0.000 1.368 406 I CB -0.699 37.314 38.000 0.022 0.000 1.058 406 I HN -0.027 nan 8.210 nan 0.000 0.410 407 E N 0.620 120.835 120.200 0.026 0.000 2.204 407 E HA -0.197 4.154 4.350 0.002 0.000 0.194 407 E C 1.515 178.137 176.600 0.035 0.000 0.989 407 E CA 0.897 57.315 56.400 0.031 0.000 0.824 407 E CB -0.048 29.666 29.700 0.023 0.000 0.756 407 E HN 0.461 nan 8.360 nan 0.000 0.477 408 D N 0.782 121.199 120.400 0.029 0.000 2.117 408 D HA -0.099 4.542 4.640 0.002 0.000 0.198 408 D C 1.943 178.266 176.300 0.037 0.000 0.982 408 D CA 0.803 54.820 54.000 0.029 0.000 0.828 408 D CB -0.064 40.748 40.800 0.019 0.000 0.967 408 D HN 0.194 nan 8.370 nan 0.000 0.464 409 I N 0.536 121.131 120.570 0.042 0.000 2.202 409 I HA -0.230 3.941 4.170 0.002 0.000 0.242 409 I C 2.588 178.745 176.117 0.067 0.000 1.091 409 I CA 0.865 62.197 61.300 0.054 0.000 1.368 409 I CB -0.227 37.813 38.000 0.066 0.000 1.058 409 I HN -0.023 nan 8.210 nan 0.000 0.410 410 Q N 0.782 120.623 119.800 0.070 0.000 2.096 410 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 410 Q C 1.716 177.770 176.000 0.090 0.000 0.982 410 Q CA 1.904 57.755 55.803 0.081 0.000 0.850 410 Q CB 0.007 28.788 28.738 0.072 0.000 0.901 410 Q HN 0.451 nan 8.270 nan 0.000 0.422 411 D N -0.092 120.354 120.400 0.076 0.000 2.149 411 D HA -0.167 4.474 4.640 0.002 0.000 0.198 411 D C 1.439 177.786 176.300 0.078 0.000 0.990 411 D CA 0.967 55.015 54.000 0.080 0.000 0.839 411 D CB -0.427 40.410 40.800 0.061 0.000 0.948 411 D HN 0.376 nan 8.370 nan 0.000 0.460 412 N N -0.056 118.683 118.700 0.065 0.000 2.142 412 N HA -0.080 4.661 4.740 0.002 0.000 0.186 412 N C 1.980 177.532 175.510 0.070 0.000 1.023 412 N CA 0.322 53.405 53.050 0.056 0.000 0.852 412 N CB 0.056 38.571 38.487 0.046 0.000 0.998 412 N HN 0.090 nan 8.380 nan 0.000 0.424 413 L N 0.873 122.150 121.223 0.090 0.000 2.046 413 L HA -0.159 4.182 4.340 0.002 0.000 0.208 413 L C 2.318 179.271 176.870 0.138 0.000 1.077 413 L CA 0.793 55.700 54.840 0.113 0.000 0.747 413 L CB -0.376 41.755 42.059 0.120 0.000 0.896 413 L HN 0.249 nan 8.230 nan 0.000 0.432 414 L N -0.741 120.579 121.223 0.162 0.000 2.046 414 L HA -0.242 4.099 4.340 0.002 0.000 0.208 414 L C 2.742 179.683 176.870 0.119 0.000 1.077 414 L CA 1.345 56.334 54.840 0.249 0.000 0.747 414 L CB -0.469 41.766 42.059 0.294 0.000 0.896 414 L HN 0.337 nan 8.230 nan 0.000 0.432 415 Q N -0.387 119.448 119.800 0.057 0.000 2.124 415 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 415 Q C 2.422 178.387 176.000 -0.060 0.000 0.977 415 Q CA 1.472 57.258 55.803 -0.029 0.000 0.850 415 Q CB -0.308 28.429 28.738 -0.001 0.000 0.901 415 Q HN 0.566 nan 8.270 nan 0.000 0.429 416 A N 1.091 123.913 122.820 0.003 0.000 1.902 416 A HA -0.172 4.149 4.320 0.002 0.000 0.217 416 A C 2.070 179.650 177.584 -0.006 0.000 1.181 416 A CA 1.182 53.226 52.037 0.012 0.000 0.623 416 A CB -0.586 18.450 19.000 0.060 0.000 0.818 416 A HN 0.336 nan 8.150 nan 0.000 0.443 417 L N 0.218 121.458 121.223 0.027 0.000 2.046 417 L HA -0.138 4.203 4.340 0.002 0.000 0.208 417 L C 2.279 179.056 176.870 -0.155 0.000 1.077 417 L CA 2.716 57.585 54.840 0.048 0.000 0.747 417 L CB -0.734 41.479 42.059 0.257 0.000 0.896 417 L HN 0.627 nan 8.230 nan 0.000 0.432 418 E N -0.791 119.113 120.200 -0.493 0.000 2.058 418 E HA -0.286 4.065 4.350 0.002 0.000 0.194 418 E C 2.200 178.576 176.600 -0.374 0.000 0.997 418 E CA 1.744 57.620 56.400 -0.874 0.000 0.801 418 E CB -0.311 28.723 29.700 -1.111 0.000 0.746 418 E HN 0.426 nan 8.360 nan 0.000 0.450 419 L N 1.327 122.414 121.223 -0.227 0.000 2.017 419 L HA -0.205 4.136 4.340 0.002 0.000 0.208 419 L C 2.533 179.355 176.870 -0.081 0.000 1.073 419 L CA 2.245 57.011 54.840 -0.124 0.000 0.745 419 L CB -0.933 41.078 42.059 -0.080 0.000 0.894 419 L HN 0.212 nan 8.230 nan 0.000 0.432 420 Q N -0.279 119.483 119.800 -0.063 0.000 2.077 420 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 420 Q C 2.065 178.066 176.000 0.002 0.000 0.989 420 Q CA 2.426 58.213 55.803 -0.028 0.000 0.853 420 Q CB -0.606 28.125 28.738 -0.012 0.000 0.907 420 Q HN 0.636 nan 8.270 nan 0.000 0.418 421 L N -0.043 121.175 121.223 -0.009 0.000 2.156 421 L HA -0.085 4.256 4.340 0.002 0.000 0.208 421 L C 2.584 179.489 176.870 0.058 0.000 1.095 421 L CA 1.400 56.268 54.840 0.047 0.000 0.770 421 L CB -0.493 41.557 42.059 -0.016 0.000 0.914 421 L HN 0.257 nan 8.230 nan 0.000 0.439 422 K N 0.784 121.175 120.400 -0.015 0.000 2.103 422 K HA -0.117 4.204 4.320 0.002 0.000 0.204 422 K C 2.082 178.680 176.600 -0.005 0.000 1.052 422 K CA 1.038 57.317 56.287 -0.013 0.000 0.945 422 K CB 0.097 32.567 32.500 -0.049 0.000 0.722 422 K HN 0.253 nan 8.250 nan 0.000 0.443 423 L N 0.577 121.790 121.223 -0.016 0.000 2.131 423 L HA -0.074 4.267 4.340 0.002 0.000 0.206 423 L C 2.175 179.018 176.870 -0.045 0.000 1.087 423 L CA 0.819 55.642 54.840 -0.028 0.000 0.767 423 L CB -0.333 41.705 42.059 -0.033 0.000 0.917 423 L HN 0.218 nan 8.230 nan 0.000 0.441 424 N N -0.713 117.966 118.700 -0.035 0.000 2.376 424 N HA -0.091 4.650 4.740 0.002 0.000 0.177 424 N C 0.174 175.483 175.510 -0.334 0.000 1.024 424 N CA 0.842 53.804 53.050 -0.147 0.000 0.893 424 N CB 0.186 38.615 38.487 -0.096 0.000 0.980 424 N HN 0.313 nan 8.380 nan 0.000 0.439 425 H N -1.460 117.575 119.070 -0.057 0.000 2.386 425 H HA 0.322 4.883 4.556 0.009 0.000 0.232 425 H C -1.883 173.421 175.328 -0.041 0.000 1.416 425 H CA -1.606 54.411 56.048 -0.052 0.000 1.285 425 H CB 1.310 31.037 29.762 -0.058 0.000 1.625 425 H HN 0.168 nan 8.280 nan 0.000 0.521 426 P HA -0.230 nan 4.420 nan 0.000 0.217 426 P C 1.412 178.721 177.300 0.015 0.000 1.148 426 P CA 1.344 64.448 63.100 0.008 0.000 0.834 426 P CB 0.458 32.148 31.700 -0.017 0.000 0.783 427 E N -0.948 119.263 120.200 0.020 0.000 2.444 427 E HA 0.085 4.436 4.350 0.002 0.000 0.191 427 E C -0.040 176.574 176.600 0.024 0.000 1.041 427 E CA 0.004 56.413 56.400 0.015 0.000 0.883 427 E CB -0.527 29.175 29.700 0.004 0.000 1.024 427 E HN -0.055 nan 8.360 nan 0.000 0.470 428 S N 0.847 116.572 115.700 0.043 0.000 2.512 428 S HA 0.242 4.713 4.470 0.002 0.000 0.291 428 S C -0.441 174.163 174.600 0.006 0.000 1.151 428 S CA -0.426 57.787 58.200 0.022 0.000 1.120 428 S CB 0.135 63.349 63.200 0.024 0.000 1.029 428 S HN 0.217 nan 8.310 nan 0.000 0.485 429 S N 3.373 119.075 115.700 0.003 0.000 2.596 429 S HA 0.065 4.536 4.470 0.002 0.000 0.298 429 S C 0.672 175.275 174.600 0.005 0.000 1.255 429 S CA 0.544 58.748 58.200 0.006 0.000 1.083 429 S CB -0.117 63.085 63.200 0.003 0.000 0.837 429 S HN 0.873 nan 8.310 nan 0.000 0.499 430 Q N 2.116 121.931 119.800 0.025 0.000 2.475 430 Q HA -0.189 4.152 4.340 0.002 0.000 0.280 430 Q C 0.408 176.422 176.000 0.023 0.000 1.234 430 Q CA 0.715 56.542 55.803 0.040 0.000 0.873 430 Q CB -1.752 27.000 28.738 0.022 0.000 1.256 430 Q HN 0.755 nan 8.270 nan 0.000 0.475 431 L N -0.757 120.471 121.223 0.008 0.000 2.046 431 L HA -0.077 4.264 4.340 0.002 0.000 0.208 431 L C 1.591 178.463 176.870 0.004 0.000 1.077 431 L CA 2.377 57.183 54.840 -0.055 0.000 0.747 431 L CB -0.539 41.439 42.059 -0.136 0.000 0.896 431 L HN 0.539 nan 8.230 nan 0.000 0.432 432 F N 0.665 120.560 119.950 -0.093 0.000 2.043 432 F HA -0.306 4.222 4.527 0.000 0.000 0.297 432 F C 2.354 178.133 175.800 -0.035 0.000 1.118 432 F CA 1.844 59.810 58.000 -0.057 0.000 1.202 432 F CB -1.089 37.899 39.000 -0.020 0.000 0.965 432 F HN 0.179 nan 8.300 nan 0.000 0.482 433 A N 0.306 123.078 122.820 -0.079 0.000 1.902 433 A HA -0.177 4.144 4.320 0.002 0.000 0.217 433 A C 2.261 179.768 177.584 -0.128 0.000 1.181 433 A CA 1.672 53.603 52.037 -0.177 0.000 0.623 433 A CB -0.595 18.367 19.000 -0.063 0.000 0.818 433 A HN 0.330 nan 8.150 nan 0.000 0.443 434 K N -0.612 119.736 120.400 -0.086 0.000 2.097 434 K HA -0.103 4.218 4.320 0.002 0.000 0.206 434 K C 1.883 178.420 176.600 -0.105 0.000 1.049 434 K CA 1.186 57.423 56.287 -0.083 0.000 0.933 434 K CB -0.805 31.641 32.500 -0.090 0.000 0.717 434 K HN 0.462 nan 8.250 nan 0.000 0.442 435 L N 1.407 122.533 121.223 -0.162 0.000 2.027 435 L HA -0.081 4.260 4.340 0.002 0.000 0.206 435 L C 2.091 178.892 176.870 -0.115 0.000 1.074 435 L CA 1.391 56.088 54.840 -0.239 0.000 0.745 435 L CB -0.644 41.208 42.059 -0.345 0.000 0.898 435 L HN 0.051 nan 8.230 nan 0.000 0.433 436 L N -0.742 120.417 121.223 -0.107 0.000 2.079 436 L HA -0.264 4.077 4.340 0.002 0.000 0.210 436 L C 2.612 179.513 176.870 0.052 0.000 1.081 436 L CA 1.428 56.260 54.840 -0.013 0.000 0.752 436 L CB -0.672 41.259 42.059 -0.214 0.000 0.896 436 L HN 0.446 nan 8.230 nan 0.000 0.433 437 Q N -0.379 119.430 119.800 0.015 0.000 2.224 437 Q HA -0.146 4.195 4.340 0.002 0.000 0.203 437 Q C 1.961 178.035 176.000 0.123 0.000 0.970 437 Q CA 0.685 56.517 55.803 0.049 0.000 0.865 437 Q CB -0.039 28.712 28.738 0.023 0.000 0.922 437 Q HN 0.331 nan 8.270 nan 0.000 0.445 438 K N 0.693 121.202 120.400 0.182 0.000 2.280 438 K HA -0.034 4.287 4.320 0.002 0.000 0.202 438 K C 1.742 178.539 176.600 0.329 0.000 1.047 438 K CA 0.881 57.368 56.287 0.335 0.000 0.942 438 K CB -0.112 32.688 32.500 0.500 0.000 0.739 438 K HN 0.355 nan 8.250 nan 0.000 0.457 439 M N -0.182 119.592 119.600 0.290 0.000 2.358 439 M HA -0.136 4.345 4.480 0.002 0.000 0.264 439 M C 2.132 178.498 176.300 0.109 0.000 1.064 439 M CA 1.298 56.730 55.300 0.221 0.000 1.093 439 M CB -0.357 32.363 32.600 0.199 0.000 1.401 439 M HN 0.037 nan 8.290 nan 0.000 0.440 440 T N 0.041 114.657 114.554 0.103 0.000 2.896 440 T HA -0.115 4.236 4.350 0.002 0.000 0.263 440 T C 1.334 176.060 174.700 0.044 0.000 1.050 440 T CA 1.269 63.407 62.100 0.062 0.000 1.140 440 T CB -0.130 68.773 68.868 0.058 0.000 0.877 440 T HN 0.356 nan 8.240 nan 0.000 0.457 441 D N 0.864 121.309 120.400 0.075 0.000 2.224 441 D HA 0.010 4.651 4.640 0.002 0.000 0.205 441 D C 2.131 178.329 176.300 -0.171 0.000 0.965 441 D CA 0.652 54.672 54.000 0.034 0.000 0.852 441 D CB -0.024 40.917 40.800 0.235 0.000 0.947 441 D HN 0.411 nan 8.370 nan 0.000 0.494 442 L N 0.578 121.680 121.223 -0.203 0.000 2.005 442 L HA -0.111 4.230 4.340 0.002 0.000 0.207 442 L C 2.686 179.494 176.870 -0.105 0.000 1.072 442 L CA 0.808 55.478 54.840 -0.283 0.000 0.744 442 L CB -0.312 41.649 42.059 -0.163 0.000 0.895 442 L HN -0.115 nan 8.230 nan 0.000 0.433 443 R N 0.129 120.612 120.500 -0.029 0.000 2.103 443 R HA -0.175 4.166 4.340 0.002 0.000 0.242 443 R C 2.268 178.569 176.300 0.002 0.000 1.142 443 R CA 1.336 57.445 56.100 0.015 0.000 0.960 443 R CB -0.563 29.753 30.300 0.026 0.000 0.858 443 R HN 0.475 nan 8.270 nan 0.000 0.439 444 Q N 0.158 119.942 119.800 -0.027 0.000 2.050 444 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 444 Q C 2.198 178.160 176.000 -0.064 0.000 0.980 444 Q CA 0.932 56.717 55.803 -0.031 0.000 0.840 444 Q CB -0.264 28.459 28.738 -0.026 0.000 0.898 444 Q HN 0.309 nan 8.270 nan 0.000 0.424 445 I N 0.400 120.883 120.570 -0.144 0.000 2.208 445 I HA -0.223 3.948 4.170 0.002 0.000 0.245 445 I C 2.447 178.472 176.117 -0.152 0.000 1.097 445 I CA 0.954 62.103 61.300 -0.253 0.000 1.363 445 I CB -1.131 36.542 38.000 -0.546 0.000 1.051 445 I HN -0.007 nan 8.210 nan 0.000 0.413 446 V N 0.740 120.651 119.914 -0.003 0.000 2.237 446 V HA -0.295 3.826 4.120 0.002 0.000 0.245 446 V C 2.585 178.768 176.094 0.149 0.000 1.046 446 V CA 2.471 64.881 62.300 0.183 0.000 1.007 446 V CB -1.157 30.787 31.823 0.202 0.000 0.638 446 V HN 0.413 nan 8.190 nan 0.000 0.445 447 T N -0.726 113.877 114.554 0.082 0.000 2.665 447 T HA -0.288 4.063 4.350 0.002 0.000 0.268 447 T C 1.895 176.607 174.700 0.020 0.000 1.035 447 T CA 2.052 64.185 62.100 0.056 0.000 1.151 447 T CB -0.276 68.611 68.868 0.031 0.000 0.862 447 T HN 0.578 nan 8.240 nan 0.000 0.438 448 E N -0.482 119.715 120.200 -0.004 0.000 2.077 448 E HA -0.202 4.149 4.350 0.002 0.000 0.193 448 E C 2.110 178.672 176.600 -0.062 0.000 0.989 448 E CA 1.117 57.488 56.400 -0.048 0.000 0.800 448 E CB -0.076 29.585 29.700 -0.065 0.000 0.746 448 E HN 0.610 nan 8.360 nan 0.000 0.452 449 H N -0.276 118.740 119.070 -0.089 0.000 2.353 449 H HA -0.098 4.459 4.556 0.003 0.000 0.300 449 H C 1.951 177.243 175.328 -0.061 0.000 1.090 449 H CA 1.816 57.838 56.048 -0.043 0.000 1.327 449 H CB -0.149 29.669 29.762 0.094 0.000 1.383 449 H HN -0.014 nan 8.280 nan 0.000 0.508 450 V N 1.530 121.442 119.914 -0.003 0.000 2.252 450 V HA -0.371 3.750 4.120 0.002 0.000 0.249 450 V C 2.573 178.562 176.094 -0.176 0.000 1.056 450 V CA 2.399 64.621 62.300 -0.129 0.000 1.022 450 V CB -0.824 31.001 31.823 0.003 0.000 0.641 450 V HN 0.734 nan 8.190 nan 0.000 0.445 451 Q N -0.261 119.458 119.800 -0.135 0.000 2.170 451 Q HA -0.233 4.108 4.340 0.002 0.000 0.203 451 Q C 2.185 178.058 176.000 -0.212 0.000 0.976 451 Q CA 1.986 57.702 55.803 -0.144 0.000 0.858 451 Q CB -0.546 28.124 28.738 -0.114 0.000 0.907 451 Q HN 0.531 nan 8.270 nan 0.000 0.433 452 L N 0.410 121.446 121.223 -0.311 0.000 2.141 452 L HA -0.037 4.304 4.340 0.002 0.000 0.209 452 L C 2.023 178.694 176.870 -0.332 0.000 1.094 452 L CA 1.170 55.729 54.840 -0.468 0.000 0.763 452 L CB -0.515 41.025 42.059 -0.864 0.000 0.908 452 L HN 0.266 nan 8.230 nan 0.000 0.437 453 L N -0.786 120.293 121.223 -0.239 0.000 2.141 453 L HA -0.129 4.212 4.340 0.002 0.000 0.209 453 L C 2.465 179.264 176.870 -0.119 0.000 1.094 453 L CA 1.489 56.271 54.840 -0.096 0.000 0.763 453 L CB -0.679 41.233 42.059 -0.245 0.000 0.908 453 L HN 0.340 nan 8.230 nan 0.000 0.437 454 Q N -1.130 118.583 119.800 -0.145 0.000 2.167 454 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 454 Q C 2.339 178.273 176.000 -0.110 0.000 0.970 454 Q CA 1.270 57.007 55.803 -0.109 0.000 0.855 454 Q CB -0.342 28.338 28.738 -0.096 0.000 0.911 454 Q HN 0.390 nan 8.270 nan 0.000 0.438 455 V N 1.049 120.877 119.914 -0.143 0.000 2.307 455 V HA -0.218 3.903 4.120 0.002 0.000 0.245 455 V C 2.318 178.316 176.094 -0.160 0.000 1.045 455 V CA 1.046 63.255 62.300 -0.152 0.000 1.024 455 V CB -0.415 31.291 31.823 -0.195 0.000 0.651 455 V HN 0.261 nan 8.190 nan 0.000 0.449 456 I N 0.394 120.853 120.570 -0.184 0.000 2.151 456 I HA -0.263 3.908 4.170 0.002 0.000 0.243 456 I C 2.520 178.545 176.117 -0.153 0.000 1.080 456 I CA 1.917 63.075 61.300 -0.238 0.000 1.339 456 I CB -1.087 36.743 38.000 -0.284 0.000 1.039 456 I HN 0.341 nan 8.210 nan 0.000 0.409 457 K N 1.483 121.824 120.400 -0.099 0.000 2.113 457 K HA -0.210 4.111 4.320 0.002 0.000 0.208 457 K C 1.943 178.514 176.600 -0.048 0.000 1.047 457 K CA 1.732 57.987 56.287 -0.053 0.000 0.928 457 K CB -0.112 32.365 32.500 -0.039 0.000 0.716 457 K HN 0.290 nan 8.250 nan 0.000 0.446 458 K N -1.198 119.164 120.400 -0.063 0.000 2.211 458 K HA 0.019 4.340 4.320 0.002 0.000 0.201 458 K C 1.815 178.385 176.600 -0.051 0.000 1.052 458 K CA 1.345 57.602 56.287 -0.051 0.000 0.973 458 K CB 0.194 32.662 32.500 -0.053 0.000 0.766 458 K HN 0.386 nan 8.250 nan 0.000 0.466 459 T N -1.471 113.040 114.554 -0.072 0.000 3.067 459 T HA 0.037 4.388 4.350 0.002 0.000 0.257 459 T C 0.592 175.270 174.700 -0.036 0.000 1.105 459 T CA 0.431 62.495 62.100 -0.061 0.000 1.104 459 T CB 0.134 68.948 68.868 -0.091 0.000 0.925 459 T HN -0.121 nan 8.240 nan 0.000 0.498 460 E N 1.793 121.970 120.200 -0.038 0.000 3.108 460 E HA 0.290 4.641 4.350 0.002 0.000 0.228 460 E C 0.948 177.549 176.600 0.003 0.000 1.176 460 E CA -0.205 56.194 56.400 -0.002 0.000 0.881 460 E CB 0.632 30.344 29.700 0.021 0.000 1.354 460 E HN 0.420 nan 8.360 nan 0.000 0.400 461 T N -1.679 112.877 114.554 0.003 0.000 3.007 461 T HA -0.156 4.195 4.350 0.002 0.000 0.270 461 T C 1.132 175.843 174.700 0.017 0.000 1.107 461 T CA 1.057 63.161 62.100 0.007 0.000 1.118 461 T CB 0.008 68.877 68.868 0.003 0.000 0.889 461 T HN 0.322 nan 8.240 nan 0.000 0.506 462 D N -0.098 120.315 120.400 0.022 0.000 2.349 462 D HA 0.089 4.730 4.640 0.002 0.000 0.215 462 D C 0.789 177.113 176.300 0.040 0.000 1.016 462 D CA -0.180 53.836 54.000 0.027 0.000 0.870 462 D CB -0.146 40.668 40.800 0.023 0.000 0.917 462 D HN 0.400 nan 8.370 nan 0.000 0.524 463 M N 1.750 121.380 119.600 0.049 0.000 2.233 463 M HA 0.200 4.681 4.480 0.002 0.000 0.355 463 M C -0.446 175.906 176.300 0.088 0.000 1.191 463 M CA -0.383 54.964 55.300 0.077 0.000 1.101 463 M CB 1.457 34.110 32.600 0.087 0.000 1.592 463 M HN -0.043 nan 8.290 nan 0.000 0.461 464 S N 4.990 120.756 115.700 0.110 0.000 2.549 464 S HA 0.653 5.124 4.470 0.002 0.000 0.297 464 S C -1.009 173.687 174.600 0.160 0.000 1.115 464 S CA -0.962 57.303 58.200 0.108 0.000 1.059 464 S CB 1.751 64.996 63.200 0.075 0.000 1.046 464 S HN 0.737 nan 8.310 nan 0.000 0.506 465 L N 3.156 124.469 121.223 0.151 0.000 2.334 465 L HA 0.477 4.818 4.340 0.002 0.000 0.275 465 L C -0.005 176.971 176.870 0.176 0.000 1.036 465 L CA -0.412 54.542 54.840 0.190 0.000 0.807 465 L CB 1.321 43.490 42.059 0.183 0.000 1.231 465 L HN 0.951 nan 8.230 nan 0.000 0.438 466 H N 5.331 124.468 119.070 0.112 0.000 2.803 466 H HA 0.161 4.719 4.556 0.002 0.000 0.330 466 H C -1.997 173.382 175.328 0.085 0.000 1.057 466 H CA -1.538 54.565 56.048 0.091 0.000 1.458 466 H CB 1.430 31.241 29.762 0.081 0.000 1.470 466 H HN 0.488 nan 8.280 nan 0.000 0.560 467 P HA -0.236 nan 4.420 nan 0.000 0.216 467 P C 2.067 179.516 177.300 0.248 0.000 1.157 467 P CA 0.826 64.033 63.100 0.178 0.000 0.880 467 P CB 0.312 32.049 31.700 0.061 0.000 0.791 468 L N -0.722 120.736 121.223 0.390 0.000 1.989 468 L HA -0.187 4.154 4.340 0.002 0.000 0.211 468 L C 2.180 179.099 176.870 0.082 0.000 1.071 468 L CA 2.115 57.038 54.840 0.138 0.000 0.749 468 L CB -1.242 40.800 42.059 -0.030 0.000 0.890 468 L HN 0.011 nan 8.230 nan 0.000 0.431 469 L N -0.530 120.760 121.223 0.112 0.000 2.083 469 L HA -0.274 4.067 4.340 0.002 0.000 0.209 469 L C 2.693 179.723 176.870 0.266 0.000 1.083 469 L CA 1.457 56.398 54.840 0.169 0.000 0.752 469 L CB -0.485 41.718 42.059 0.240 0.000 0.899 469 L HN 0.469 nan 8.230 nan 0.000 0.433 470 Q N 0.038 119.982 119.800 0.239 0.000 2.119 470 Q HA -0.263 4.078 4.340 0.002 0.000 0.201 470 Q C 2.061 178.153 176.000 0.154 0.000 0.972 470 Q CA 1.675 57.608 55.803 0.216 0.000 0.847 470 Q CB 0.169 29.001 28.738 0.158 0.000 0.903 470 Q HN 0.343 nan 8.270 nan 0.000 0.433 471 E N 0.740 121.000 120.200 0.100 0.000 2.015 471 E HA -0.161 4.190 4.350 0.002 0.000 0.191 471 E C 1.757 178.355 176.600 -0.004 0.000 0.991 471 E CA 1.436 57.864 56.400 0.047 0.000 0.802 471 E CB -0.427 29.294 29.700 0.034 0.000 0.759 471 E HN 0.452 nan 8.360 nan 0.000 0.447 472 I N -0.065 120.472 120.570 -0.055 0.000 2.145 472 I HA -0.280 3.891 4.170 0.002 0.000 0.244 472 I C 0.484 176.460 176.117 -0.236 0.000 1.075 472 I CA 0.896 62.087 61.300 -0.182 0.000 1.332 472 I CB -0.245 37.623 38.000 -0.221 0.000 1.033 472 I HN 0.123 nan 8.210 nan 0.000 0.410 473 Y N 1.441 121.716 120.300 -0.041 0.000 2.411 473 Y HA 0.083 4.634 4.550 0.001 0.000 0.333 473 Y C 0.952 176.827 175.900 -0.042 0.000 1.186 473 Y CA 0.120 58.186 58.100 -0.057 0.000 1.381 473 Y CB 0.522 38.969 38.460 -0.021 0.000 1.273 473 Y HN -0.038 nan 8.280 nan 0.000 0.546 474 K N 1.717 122.217 120.400 0.166 0.000 2.702 474 K HA 0.114 4.435 4.320 0.002 0.000 0.182 474 K C -0.557 176.097 176.600 0.090 0.000 1.167 474 K CA 0.102 56.443 56.287 0.091 0.000 1.128 474 K CB 0.332 32.858 32.500 0.044 0.000 0.838 474 K HN 0.726 nan 8.250 nan 0.000 0.491 475 D N 0.936 121.408 120.400 0.119 0.000 2.978 475 D HA -0.246 4.395 4.640 0.002 0.000 0.205 475 D C 0.600 176.960 176.300 0.100 0.000 1.093 475 D CA 1.329 55.374 54.000 0.076 0.000 1.006 475 D CB -1.590 39.230 40.800 0.034 0.000 1.116 475 D HN 0.459 nan 8.370 nan 0.000 0.419 476 L N 0.000 121.291 121.223 0.113 0.000 2.949 476 L HA 0.000 4.341 4.340 0.002 0.000 0.249 476 L CA 0.000 54.913 54.840 0.122 0.000 0.813 476 L CB 0.000 42.068 42.059 0.015 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502