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 3kmg_1_D DATA FIRST_RESID 208 DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKTTDKSPF VIYDMNSLMM DATA SEQUENCE GEDKXXXXXX XXXXXXXKEV AIRIFQGCQF RSVEAVQEIT EYAKSIPGFV DATA SEQUENCE NLDLNDQVTL LKYGVHEIIY TMLASLMNKD GVLISEGQGF MTREFLKSLR DATA SEQUENCE KPFGDFMEPK FEFAVKFNAL ELDDSDLAIF IAVIILSGDR PGLLNVKPIE DATA SEQUENCE DIQDNLLQAL ELQLKLNHPE SSQLFAKLLQ KMTDLRQIVT EHVQLLQVIK DATA SEQUENCE KTETDMSLHP LLQEIYKDL 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.597 174.600 -0.004 0.000 1.055 208 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 208 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 209 A N 1.917 124.736 122.820 -0.002 0.000 1.397 209 A HA -0.274 4.047 4.320 0.002 0.000 0.299 209 A C 1.293 178.881 177.584 0.007 0.000 2.079 209 A CA 1.294 53.332 52.037 0.002 0.000 1.087 209 A CB -1.887 17.113 19.000 0.001 0.000 1.467 209 A HN 0.514 nan 8.150 nan 0.000 0.719 210 D N 0.582 120.986 120.400 0.006 0.000 2.149 210 D HA -0.082 4.560 4.640 0.002 0.000 0.198 210 D C 1.943 178.253 176.300 0.017 0.000 0.990 210 D CA 1.652 55.657 54.000 0.009 0.000 0.839 210 D CB -0.325 40.478 40.800 0.005 0.000 0.948 210 D HN 0.608 nan 8.370 nan 0.000 0.460 211 L N 0.423 121.655 121.223 0.014 0.000 2.083 211 L HA -0.130 4.211 4.340 0.002 0.000 0.209 211 L C 2.520 179.406 176.870 0.027 0.000 1.083 211 L CA 0.857 55.709 54.840 0.020 0.000 0.752 211 L CB -0.221 41.841 42.059 0.006 0.000 0.899 211 L HN -0.076 nan 8.230 nan 0.000 0.433 212 R N 0.239 120.751 120.500 0.019 0.000 2.073 212 R HA 0.000 4.341 4.340 0.002 0.000 0.229 212 R C 2.330 178.655 176.300 0.043 0.000 1.120 212 R CA 1.342 57.455 56.100 0.022 0.000 0.967 212 R CB -0.990 29.315 30.300 0.009 0.000 0.862 212 R HN 0.313 nan 8.270 nan 0.000 0.436 213 A N 1.411 124.257 122.820 0.043 0.000 1.933 213 A HA -0.137 4.184 4.320 0.002 0.000 0.218 213 A C 2.169 179.812 177.584 0.098 0.000 1.175 213 A CA 1.158 53.232 52.037 0.061 0.000 0.628 213 A CB -0.511 18.512 19.000 0.038 0.000 0.814 213 A HN 0.214 nan 8.150 nan 0.000 0.444 214 L N -0.144 121.129 121.223 0.085 0.000 2.046 214 L HA -0.051 4.291 4.340 0.002 0.000 0.208 214 L C 2.632 179.603 176.870 0.168 0.000 1.077 214 L CA 2.238 57.152 54.840 0.123 0.000 0.747 214 L CB -0.965 41.145 42.059 0.085 0.000 0.896 214 L HN 0.335 nan 8.230 nan 0.000 0.432 215 A N -0.333 122.560 122.820 0.121 0.000 1.883 215 A HA -0.301 4.020 4.320 0.002 0.000 0.217 215 A C 2.472 180.146 177.584 0.150 0.000 1.186 215 A CA 2.183 54.291 52.037 0.119 0.000 0.624 215 A CB -0.689 18.351 19.000 0.066 0.000 0.822 215 A HN 0.551 nan 8.150 nan 0.000 0.444 216 K N -1.109 119.375 120.400 0.140 0.000 2.026 216 K HA -0.251 4.070 4.320 0.002 0.000 0.208 216 K C 2.032 178.761 176.600 0.216 0.000 1.048 216 K CA 1.844 58.233 56.287 0.170 0.000 0.929 216 K CB -0.380 32.197 32.500 0.128 0.000 0.713 216 K HN 0.689 nan 8.250 nan 0.000 0.439 217 H N 0.429 119.569 119.070 0.116 0.000 2.352 217 H HA -0.091 4.466 4.556 0.002 0.000 0.299 217 H C 1.794 177.203 175.328 0.136 0.000 1.097 217 H CA 2.117 58.225 56.048 0.101 0.000 1.311 217 H CB -0.143 29.655 29.762 0.061 0.000 1.377 217 H HN 0.183 nan 8.280 nan 0.000 0.504 218 L N -0.857 120.410 121.223 0.073 0.000 2.056 218 L HA -0.164 4.177 4.340 0.002 0.000 0.207 218 L C 2.283 179.301 176.870 0.247 0.000 1.078 218 L CA 1.372 56.284 54.840 0.120 0.000 0.749 218 L CB -0.584 41.622 42.059 0.246 0.000 0.901 218 L HN 0.347 nan 8.230 nan 0.000 0.433 219 Y N 1.251 121.603 120.300 0.087 0.000 2.145 219 Y HA -0.293 4.259 4.550 0.002 0.000 0.286 219 Y C 2.263 178.239 175.900 0.127 0.000 1.145 219 Y CA 1.770 59.905 58.100 0.058 0.000 1.148 219 Y CB -0.274 38.190 38.460 0.007 0.000 0.981 219 Y HN 0.218 nan 8.280 nan 0.000 0.507 220 D N -0.682 119.725 120.400 0.011 0.000 2.144 220 D HA -0.149 4.492 4.640 0.002 0.000 0.199 220 D C 2.329 178.582 176.300 -0.077 0.000 0.984 220 D CA 1.635 55.585 54.000 -0.084 0.000 0.834 220 D CB -0.271 40.538 40.800 0.015 0.000 0.955 220 D HN 0.356 nan 8.370 nan 0.000 0.465 221 S N -0.087 115.578 115.700 -0.057 0.000 2.368 221 S HA -0.174 4.297 4.470 0.002 0.000 0.224 221 S C 1.851 176.565 174.600 0.190 0.000 1.029 221 S CA 0.539 58.743 58.200 0.006 0.000 0.988 221 S CB -0.447 62.686 63.200 -0.112 0.000 0.838 221 S HN 0.359 nan 8.310 nan 0.000 0.462 222 Y N 2.424 122.816 120.300 0.153 0.000 2.165 222 Y HA -0.148 4.403 4.550 0.002 0.000 0.286 222 Y C 1.909 177.797 175.900 -0.019 0.000 1.155 222 Y CA 1.187 59.315 58.100 0.047 0.000 1.164 222 Y CB -0.348 38.098 38.460 -0.023 0.000 0.978 222 Y HN 0.113 nan 8.280 nan 0.000 0.513 223 I N 0.707 121.310 120.570 0.056 0.000 2.286 223 I HA -0.269 3.902 4.170 0.002 0.000 0.248 223 I C 2.121 178.183 176.117 -0.092 0.000 1.115 223 I CA 1.540 62.797 61.300 -0.072 0.000 1.392 223 I CB -1.116 36.748 38.000 -0.227 0.000 1.065 223 I HN 0.305 nan 8.210 nan 0.000 0.418 224 K N 0.209 120.553 120.400 -0.093 0.000 2.148 224 K HA -0.051 4.270 4.320 0.002 0.000 0.204 224 K C 2.164 178.658 176.600 -0.177 0.000 1.050 224 K CA 1.320 57.544 56.287 -0.106 0.000 0.942 224 K CB 0.031 32.482 32.500 -0.082 0.000 0.724 224 K HN 0.188 nan 8.250 nan 0.000 0.446 225 S N 0.032 115.560 115.700 -0.287 0.000 2.456 225 S HA 0.107 4.578 4.470 0.002 0.000 0.224 225 S C 0.098 174.264 174.600 -0.724 0.000 1.035 225 S CA 0.337 58.203 58.200 -0.557 0.000 0.940 225 S CB 0.169 62.892 63.200 -0.795 0.000 0.799 225 S HN 0.059 nan 8.310 nan 0.000 0.508 226 F N 1.899 121.662 119.950 -0.311 0.000 2.311 226 F HA 0.419 4.947 4.527 0.002 0.000 0.371 226 F C -2.040 173.616 175.800 -0.240 0.000 1.083 226 F CA -2.543 55.247 58.000 -0.350 0.000 1.113 226 F CB 1.020 39.642 39.000 -0.629 0.000 1.349 226 F HN -0.042 nan 8.300 nan 0.000 0.470 227 P HA -0.145 nan 4.420 nan 0.000 0.217 227 P C 0.159 177.467 177.300 0.012 0.000 1.150 227 P CA 0.932 64.025 63.100 -0.012 0.000 0.832 227 P CB 0.428 32.120 31.700 -0.014 0.000 0.787 228 L N 0.914 122.149 121.223 0.020 0.000 2.255 228 L HA 0.327 4.668 4.340 0.002 0.000 0.289 228 L C 0.259 177.137 176.870 0.013 0.000 1.046 228 L CA -0.413 54.442 54.840 0.026 0.000 0.816 228 L CB 0.046 42.123 42.059 0.031 0.000 1.197 228 L HN -0.061 nan 8.230 nan 0.000 0.427 229 T N 0.460 115.044 114.554 0.051 0.000 2.936 229 T HA 0.322 4.673 4.350 0.002 0.000 0.282 229 T C 1.006 175.775 174.700 0.114 0.000 1.003 229 T CA -0.559 61.602 62.100 0.102 0.000 1.005 229 T CB 1.270 70.247 68.868 0.180 0.000 1.097 229 T HN 0.613 nan 8.240 nan 0.000 0.532 230 K N 0.246 120.740 120.400 0.156 0.000 2.057 230 K HA -0.062 4.259 4.320 0.002 0.000 0.207 230 K C 2.436 179.105 176.600 0.115 0.000 1.049 230 K CA 1.287 57.652 56.287 0.131 0.000 0.931 230 K CB -0.852 31.734 32.500 0.144 0.000 0.714 230 K HN 0.716 nan 8.250 nan 0.000 0.440 231 A N 1.573 124.470 122.820 0.128 0.000 1.883 231 A HA -0.229 4.092 4.320 0.002 0.000 0.217 231 A C 1.915 179.551 177.584 0.087 0.000 1.186 231 A CA 1.942 54.042 52.037 0.104 0.000 0.624 231 A CB -0.418 18.654 19.000 0.119 0.000 0.822 231 A HN 0.336 nan 8.150 nan 0.000 0.444 232 K N -0.435 120.019 120.400 0.090 0.000 2.026 232 K HA -0.024 4.297 4.320 0.002 0.000 0.208 232 K C 2.363 179.007 176.600 0.073 0.000 1.048 232 K CA 1.128 57.460 56.287 0.074 0.000 0.929 232 K CB -0.360 32.183 32.500 0.070 0.000 0.713 232 K HN 0.432 nan 8.250 nan 0.000 0.439 233 A N 1.563 124.432 122.820 0.082 0.000 1.902 233 A HA -0.172 4.149 4.320 0.002 0.000 0.217 233 A C 2.080 179.715 177.584 0.085 0.000 1.181 233 A CA 1.461 53.551 52.037 0.089 0.000 0.623 233 A CB -0.325 18.732 19.000 0.096 0.000 0.818 233 A HN 0.077 nan 8.150 nan 0.000 0.443 234 R N -0.127 120.420 120.500 0.078 0.000 2.092 234 R HA 0.044 4.385 4.340 0.002 0.000 0.231 234 R C 2.359 178.688 176.300 0.048 0.000 1.119 234 R CA 1.346 57.486 56.100 0.065 0.000 0.970 234 R CB -1.390 28.947 30.300 0.062 0.000 0.864 234 R HN 0.512 nan 8.270 nan 0.000 0.440 235 A N 0.467 123.315 122.820 0.047 0.000 1.908 235 A HA -0.133 4.188 4.320 0.002 0.000 0.218 235 A C 2.228 179.828 177.584 0.027 0.000 1.181 235 A CA 1.468 53.526 52.037 0.035 0.000 0.627 235 A CB -0.536 18.487 19.000 0.038 0.000 0.818 235 A HN 0.242 nan 8.150 nan 0.000 0.445 236 I N -0.640 119.953 120.570 0.037 0.000 2.233 236 I HA -0.209 3.963 4.170 0.002 0.000 0.243 236 I C 2.265 178.382 176.117 -0.000 0.000 1.093 236 I CA 1.009 62.326 61.300 0.029 0.000 1.380 236 I CB -0.314 37.720 38.000 0.057 0.000 1.067 236 I HN 0.242 nan 8.210 nan 0.000 0.413 237 L N 0.344 121.577 121.223 0.017 0.000 2.191 237 L HA -0.163 4.178 4.340 0.002 0.000 0.212 237 L C 2.440 179.283 176.870 -0.044 0.000 1.103 237 L CA 1.685 56.514 54.840 -0.018 0.000 0.769 237 L CB -0.771 41.324 42.059 0.061 0.000 0.908 237 L HN 0.449 nan 8.230 nan 0.000 0.438 238 T N -4.535 110.009 114.554 -0.017 0.000 3.107 238 T HA 0.227 4.578 4.350 0.002 0.000 0.249 238 T C 1.499 176.182 174.700 -0.029 0.000 1.096 238 T CA 0.381 62.470 62.100 -0.019 0.000 1.012 238 T CB 0.520 69.388 68.868 -0.000 0.000 0.977 238 T HN 0.410 nan 8.240 nan 0.000 0.527 239 G N 1.248 110.028 108.800 -0.034 0.000 2.168 239 G HA2 -0.293 3.668 3.960 0.002 0.000 0.263 239 G HA3 -0.293 3.668 3.960 0.002 0.000 0.263 239 G C 0.282 175.173 174.900 -0.015 0.000 0.977 239 G CA 0.227 45.308 45.100 -0.032 0.000 0.659 239 G HN 0.648 nan 8.290 nan 0.000 0.533 240 K N 0.523 120.920 120.400 -0.006 0.000 2.333 240 K HA 0.621 4.942 4.320 0.002 0.000 0.241 240 K C 0.270 176.875 176.600 0.008 0.000 1.193 240 K CA 0.493 56.781 56.287 0.001 0.000 1.142 240 K CB 0.853 33.356 32.500 0.004 0.000 1.731 240 K HN 0.893 nan 8.250 nan 0.000 0.344 241 T N -1.294 113.264 114.554 0.007 0.000 3.047 241 T HA 0.130 4.481 4.350 0.002 0.000 0.340 241 T C 0.898 175.605 174.700 0.012 0.000 1.421 241 T CA -0.277 61.831 62.100 0.013 0.000 1.090 241 T CB 1.961 70.841 68.868 0.019 0.000 1.292 241 T HN 0.264 nan 8.240 nan 0.000 0.480 242 T N 2.217 116.780 114.554 0.015 0.000 3.072 242 T HA 0.198 4.549 4.350 0.002 0.000 0.266 242 T C 0.754 175.465 174.700 0.018 0.000 1.127 242 T CA 1.633 63.742 62.100 0.015 0.000 1.107 242 T CB -1.115 67.762 68.868 0.015 0.000 0.910 242 T HN 0.895 nan 8.240 nan 0.000 0.513 243 D N 1.226 121.639 120.400 0.022 0.000 2.424 243 D HA 0.319 4.960 4.640 0.002 0.000 0.244 243 D C 0.123 176.440 176.300 0.028 0.000 1.134 243 D CA -0.325 53.692 54.000 0.027 0.000 0.881 243 D CB 0.137 40.957 40.800 0.033 0.000 1.191 243 D HN 0.301 nan 8.370 nan 0.000 0.445 244 K N 1.256 121.676 120.400 0.033 0.000 2.524 244 K HA 0.299 4.620 4.320 0.002 0.000 0.279 244 K C 1.046 177.671 176.600 0.042 0.000 0.993 244 K CA 0.084 56.393 56.287 0.037 0.000 1.030 244 K CB 0.997 33.525 32.500 0.046 0.000 0.891 244 K HN 0.765 nan 8.250 nan 0.000 0.488 245 S N 3.655 119.374 115.700 0.032 0.000 2.558 245 S HA 0.085 4.556 4.470 0.002 0.000 0.291 245 S C -1.705 172.933 174.600 0.063 0.000 1.306 245 S CA -1.134 57.081 58.200 0.024 0.000 1.056 245 S CB 0.016 63.213 63.200 -0.004 0.000 0.836 245 S HN 0.548 nan 8.310 nan 0.000 0.504 246 P HA 0.121 nan 4.420 nan 0.000 0.271 246 P C -0.414 176.996 177.300 0.182 0.000 1.216 246 P CA -0.337 62.853 63.100 0.150 0.000 0.771 246 P CB 0.097 31.908 31.700 0.186 0.000 0.864 247 F N 3.699 123.703 119.950 0.090 0.000 2.578 247 F HA 0.037 4.565 4.527 0.002 0.000 0.376 247 F C 0.071 175.955 175.800 0.141 0.000 1.085 247 F CA 0.305 58.359 58.000 0.090 0.000 1.260 247 F CB 0.440 39.474 39.000 0.057 0.000 1.095 247 F HN 0.041 nan 8.300 nan 0.000 0.573 248 V N 8.104 127.911 119.914 -0.179 0.000 2.439 248 V HA 0.263 4.384 4.120 0.002 0.000 0.282 248 V C 0.256 176.399 176.094 0.081 0.000 1.039 248 V CA -0.657 61.697 62.300 0.091 0.000 0.913 248 V CB 1.298 33.188 31.823 0.112 0.000 0.983 248 V HN 0.505 nan 8.190 nan 0.000 0.460 249 I N 6.175 126.832 120.570 0.145 0.000 2.354 249 I HA 0.308 4.479 4.170 0.002 0.000 0.286 249 I C 0.103 176.123 176.117 -0.162 0.000 1.007 249 I CA -0.336 60.920 61.300 -0.074 0.000 1.167 249 I CB 0.880 38.844 38.000 -0.060 0.000 1.320 249 I HN 0.865 nan 8.210 nan 0.000 0.458 250 Y N 3.176 123.306 120.300 -0.284 0.000 2.471 250 Y HA 0.389 4.941 4.550 0.002 0.000 0.249 250 Y C -0.132 175.565 175.900 -0.338 0.000 1.116 250 Y CA -0.718 57.252 58.100 -0.218 0.000 1.240 250 Y CB 0.215 38.632 38.460 -0.073 0.000 1.251 250 Y HN 0.503 nan 8.280 nan 0.000 0.527 251 D N -1.591 118.263 120.400 -0.910 0.000 2.838 251 D HA 0.159 4.800 4.640 0.002 0.000 0.334 251 D C 0.802 176.700 176.300 -0.670 0.000 1.315 251 D CA -0.632 53.010 54.000 -0.596 0.000 0.917 251 D CB 0.177 40.870 40.800 -0.178 0.000 1.435 251 D HN -0.118 nan 8.370 nan 0.000 0.517 252 M N 0.023 119.508 119.600 -0.191 0.000 2.156 252 M HA -0.008 4.473 4.480 0.002 0.000 0.264 252 M C 1.227 177.444 176.300 -0.139 0.000 1.067 252 M CA 1.202 56.457 55.300 -0.075 0.000 1.131 252 M CB -1.362 31.270 32.600 0.053 0.000 1.368 252 M HN 0.396 nan 8.290 nan 0.000 0.416 253 N N 0.945 119.557 118.700 -0.147 0.000 2.166 253 N HA -0.107 4.634 4.740 0.002 0.000 0.186 253 N C 1.840 177.262 175.510 -0.145 0.000 1.019 253 N CA 1.896 54.877 53.050 -0.116 0.000 0.856 253 N CB -0.541 37.901 38.487 -0.075 0.000 0.993 253 N HN 0.453 nan 8.380 nan 0.000 0.426 254 S N 0.387 115.905 115.700 -0.302 0.000 2.428 254 S HA -0.021 4.450 4.470 0.002 0.000 0.230 254 S C 1.974 176.526 174.600 -0.079 0.000 1.014 254 S CA 0.302 58.378 58.200 -0.208 0.000 0.957 254 S CB -0.487 62.316 63.200 -0.661 0.000 0.784 254 S HN 0.222 nan 8.310 nan 0.000 0.499 255 L N 1.125 122.210 121.223 -0.229 0.000 2.046 255 L HA 0.123 4.464 4.340 0.002 0.000 0.208 255 L C 2.515 179.330 176.870 -0.092 0.000 1.077 255 L CA 1.790 56.544 54.840 -0.143 0.000 0.747 255 L CB -0.600 41.382 42.059 -0.129 0.000 0.896 255 L HN 0.280 nan 8.230 nan 0.000 0.432 256 M N -1.482 118.065 119.600 -0.088 0.000 2.086 256 M HA -0.250 4.231 4.480 0.002 0.000 0.261 256 M C 2.355 178.586 176.300 -0.116 0.000 1.067 256 M CA 2.257 57.509 55.300 -0.081 0.000 1.116 256 M CB -0.364 32.201 32.600 -0.058 0.000 1.348 256 M HN 0.370 nan 8.290 nan 0.000 0.407 257 M N -0.253 119.280 119.600 -0.112 0.000 2.279 257 M HA -0.111 4.371 4.480 0.002 0.000 0.264 257 M C 1.755 177.761 176.300 -0.490 0.000 1.062 257 M CA 1.653 56.848 55.300 -0.175 0.000 1.099 257 M CB -0.223 32.383 32.600 0.009 0.000 1.394 257 M HN 0.362 nan 8.290 nan 0.000 0.426 258 G N -0.624 107.842 108.800 -0.557 0.000 2.492 258 G HA2 -0.158 3.804 3.960 0.002 0.000 0.214 258 G HA3 -0.158 3.804 3.960 0.002 0.000 0.214 258 G C 1.191 175.895 174.900 -0.327 0.000 1.147 258 G CA 0.468 45.144 45.100 -0.707 0.000 0.809 258 G HN 0.639 nan 8.290 nan 0.000 0.533 259 E N 1.996 122.073 120.200 -0.204 0.000 2.267 259 E HA -0.205 4.146 4.350 0.002 0.000 0.197 259 E C 1.629 178.150 176.600 -0.132 0.000 0.998 259 E CA 1.533 57.854 56.400 -0.132 0.000 0.830 259 E CB -0.244 29.399 29.700 -0.093 0.000 0.751 259 E HN 0.500 nan 8.360 nan 0.000 0.491 260 D N 0.489 120.796 120.400 -0.156 0.000 2.378 260 D HA -0.040 4.601 4.640 0.002 0.000 0.227 260 D C 0.849 177.074 176.300 -0.125 0.000 1.012 260 D CA 1.062 54.985 54.000 -0.128 0.000 0.905 260 D CB -0.453 40.273 40.800 -0.122 0.000 0.895 260 D HN 0.229 nan 8.370 nan 0.000 0.532 276 E N 0.976 121.128 120.200 -0.079 0.000 2.322 276 E HA 0.296 4.647 4.350 0.002 0.000 0.257 276 E C 1.567 178.099 176.600 -0.113 0.000 1.155 276 E CA -0.001 56.345 56.400 -0.091 0.000 0.936 276 E CB 0.930 30.561 29.700 -0.115 0.000 1.130 276 E HN 0.439 nan 8.360 nan 0.000 0.465 277 V N 1.019 120.879 119.914 -0.089 0.000 2.295 277 V HA -0.270 3.851 4.120 0.002 0.000 0.246 277 V C 2.156 178.147 176.094 -0.171 0.000 1.049 277 V CA 2.918 65.176 62.300 -0.069 0.000 1.024 277 V CB -1.250 30.580 31.823 0.011 0.000 0.648 277 V HN 0.736 nan 8.190 nan 0.000 0.447 278 A N 0.102 122.746 122.820 -0.293 0.000 1.917 278 A HA -0.180 4.141 4.320 0.002 0.000 0.219 278 A C 2.237 179.338 177.584 -0.805 0.000 1.182 278 A CA 2.100 53.782 52.037 -0.592 0.000 0.633 278 A CB -0.515 18.029 19.000 -0.759 0.000 0.819 278 A HN 0.566 nan 8.150 nan 0.000 0.448 279 I N -0.751 119.441 120.570 -0.629 0.000 2.233 279 I HA -0.146 4.025 4.170 0.002 0.000 0.243 279 I C 2.544 178.582 176.117 -0.132 0.000 1.093 279 I CA 1.364 62.422 61.300 -0.403 0.000 1.380 279 I CB -1.298 36.569 38.000 -0.222 0.000 1.067 279 I HN 0.346 nan 8.210 nan 0.000 0.413 280 R N 0.329 120.760 120.500 -0.114 0.000 2.148 280 R HA -0.049 4.292 4.340 0.002 0.000 0.227 280 R C 2.324 178.606 176.300 -0.030 0.000 1.103 280 R CA 0.992 57.063 56.100 -0.048 0.000 0.983 280 R CB -0.096 30.178 30.300 -0.044 0.000 0.874 280 R HN 0.336 nan 8.270 nan 0.000 0.451 281 I N -0.234 120.306 120.570 -0.051 0.000 2.163 281 I HA -0.281 3.891 4.170 0.002 0.000 0.240 281 I C 2.084 178.198 176.117 -0.005 0.000 1.081 281 I CA 1.057 62.348 61.300 -0.015 0.000 1.353 281 I CB -0.307 37.676 38.000 -0.029 0.000 1.054 281 I HN 0.065 nan 8.210 nan 0.000 0.407 282 F N 1.917 121.709 119.950 -0.262 0.000 2.087 282 F HA -0.358 4.170 4.527 0.002 0.000 0.299 282 F C 2.629 178.373 175.800 -0.093 0.000 1.100 282 F CA 2.019 59.850 58.000 -0.281 0.000 1.226 282 F CB -0.439 38.352 39.000 -0.348 0.000 0.983 282 F HN 0.104 nan 8.300 nan 0.000 0.479 283 Q N -0.550 119.265 119.800 0.025 0.000 2.124 283 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 283 Q C 2.565 178.571 176.000 0.009 0.000 0.977 283 Q CA 1.252 57.057 55.803 0.004 0.000 0.850 283 Q CB -0.797 27.968 28.738 0.046 0.000 0.901 283 Q HN 0.599 nan 8.270 nan 0.000 0.429 284 G N 0.370 109.177 108.800 0.011 0.000 2.421 284 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 284 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 284 G C 1.466 176.416 174.900 0.083 0.000 1.171 284 G CA 1.036 46.162 45.100 0.044 0.000 0.775 284 G HN 0.390 nan 8.290 nan 0.000 0.543 285 C N 0.187 119.511 119.300 0.040 0.000 2.425 285 C HA -0.048 4.413 4.460 0.002 0.000 0.277 285 C C 2.929 177.924 174.990 0.009 0.000 1.280 285 C CA 0.939 59.992 59.018 0.058 0.000 1.744 285 C CB -0.976 26.839 27.740 0.125 0.000 1.989 285 C HN 0.523 nan 8.230 nan 0.000 0.491 286 Q N -0.481 119.283 119.800 -0.060 0.000 2.050 286 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 286 Q C 2.059 178.033 176.000 -0.043 0.000 0.980 286 Q CA 1.696 57.460 55.803 -0.065 0.000 0.840 286 Q CB -0.390 28.308 28.738 -0.067 0.000 0.898 286 Q HN 0.763 nan 8.270 nan 0.000 0.424 287 F N 1.360 121.248 119.950 -0.103 0.000 2.095 287 F HA -0.221 4.307 4.527 0.002 0.000 0.298 287 F C 2.211 177.946 175.800 -0.108 0.000 1.104 287 F CA 1.400 59.336 58.000 -0.106 0.000 1.232 287 F CB 0.102 39.069 39.000 -0.055 0.000 0.987 287 F HN -0.118 nan 8.300 nan 0.000 0.475 288 R N 0.392 120.933 120.500 0.069 0.000 2.096 288 R HA -0.092 4.249 4.340 0.002 0.000 0.235 288 R C 2.466 178.678 176.300 -0.148 0.000 1.127 288 R CA 1.514 57.597 56.100 -0.029 0.000 0.968 288 R CB -1.127 29.206 30.300 0.054 0.000 0.861 288 R HN 0.255 nan 8.270 nan 0.000 0.440 289 S N -0.427 115.185 115.700 -0.148 0.000 2.383 289 S HA -0.067 4.405 4.470 0.002 0.000 0.227 289 S C 1.993 176.431 174.600 -0.271 0.000 1.026 289 S CA 1.170 59.250 58.200 -0.200 0.000 0.981 289 S CB -0.178 62.920 63.200 -0.169 0.000 0.818 289 S HN 0.047 nan 8.310 nan 0.000 0.472 290 V N 2.169 121.874 119.914 -0.348 0.000 2.343 290 V HA -0.191 3.930 4.120 0.002 0.000 0.247 290 V C 2.377 178.247 176.094 -0.374 0.000 1.051 290 V CA 1.657 63.699 62.300 -0.430 0.000 1.036 290 V CB -0.667 30.752 31.823 -0.675 0.000 0.654 290 V HN 0.494 nan 8.190 nan 0.000 0.451 291 E N 0.297 120.245 120.200 -0.420 0.000 2.058 291 E HA -0.228 4.123 4.350 0.002 0.000 0.194 291 E C 2.372 178.848 176.600 -0.206 0.000 0.997 291 E CA 1.377 57.581 56.400 -0.326 0.000 0.801 291 E CB -0.355 29.147 29.700 -0.331 0.000 0.746 291 E HN 0.598 nan 8.360 nan 0.000 0.450 292 A N 1.092 123.807 122.820 -0.175 0.000 1.883 292 A HA -0.177 4.144 4.320 0.002 0.000 0.217 292 A C 2.543 180.063 177.584 -0.107 0.000 1.186 292 A CA 1.450 53.426 52.037 -0.101 0.000 0.624 292 A CB -0.819 18.102 19.000 -0.132 0.000 0.822 292 A HN 0.128 nan 8.150 nan 0.000 0.444 293 V N -0.007 119.803 119.914 -0.173 0.000 2.332 293 V HA -0.349 3.772 4.120 0.002 0.000 0.248 293 V C 2.655 178.668 176.094 -0.135 0.000 1.055 293 V CA 2.355 64.558 62.300 -0.163 0.000 1.038 293 V CB -0.983 30.723 31.823 -0.195 0.000 0.651 293 V HN 0.667 nan 8.190 nan 0.000 0.450 294 Q N -0.338 119.370 119.800 -0.154 0.000 2.084 294 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 294 Q C 2.280 178.182 176.000 -0.162 0.000 0.978 294 Q CA 1.966 57.682 55.803 -0.145 0.000 0.844 294 Q CB -0.200 28.444 28.738 -0.157 0.000 0.898 294 Q HN 0.707 nan 8.270 nan 0.000 0.426 295 E N 0.449 120.538 120.200 -0.186 0.000 2.072 295 E HA -0.144 4.208 4.350 0.002 0.000 0.191 295 E C 1.963 178.355 176.600 -0.346 0.000 0.985 295 E CA 0.828 57.029 56.400 -0.332 0.000 0.801 295 E CB -0.040 29.460 29.700 -0.333 0.000 0.750 295 E HN 0.340 nan 8.360 nan 0.000 0.452 296 I N 0.940 121.468 120.570 -0.069 0.000 2.226 296 I HA -0.248 3.923 4.170 0.002 0.000 0.245 296 I C 2.355 178.457 176.117 -0.024 0.000 1.100 296 I CA 1.083 62.425 61.300 0.070 0.000 1.374 296 I CB -0.306 37.730 38.000 0.060 0.000 1.057 296 I HN 0.095 nan 8.210 nan 0.000 0.413 297 T N -0.433 114.074 114.554 -0.079 0.000 2.708 297 T HA -0.222 4.129 4.350 0.002 0.000 0.266 297 T C 1.955 176.592 174.700 -0.105 0.000 1.037 297 T CA 1.719 63.769 62.100 -0.083 0.000 1.146 297 T CB -0.265 68.570 68.868 -0.057 0.000 0.865 297 T HN 0.388 nan 8.240 nan 0.000 0.435 298 E N 0.358 120.483 120.200 -0.124 0.000 2.058 298 E HA -0.183 4.169 4.350 0.002 0.000 0.194 298 E C 1.958 178.478 176.600 -0.134 0.000 0.997 298 E CA 1.268 57.589 56.400 -0.133 0.000 0.801 298 E CB -0.769 28.826 29.700 -0.175 0.000 0.746 298 E HN 0.765 nan 8.360 nan 0.000 0.450 299 Y N 0.738 120.866 120.300 -0.286 0.000 2.145 299 Y HA -0.051 4.500 4.550 0.002 0.000 0.286 299 Y C 2.425 178.209 175.900 -0.193 0.000 1.145 299 Y CA 1.886 59.848 58.100 -0.231 0.000 1.148 299 Y CB -1.028 37.319 38.460 -0.188 0.000 0.981 299 Y HN 0.285 nan 8.280 nan 0.000 0.507 300 A N 0.462 123.078 122.820 -0.341 0.000 1.948 300 A HA -0.263 4.058 4.320 0.002 0.000 0.220 300 A C 2.163 179.367 177.584 -0.634 0.000 1.177 300 A CA 2.139 53.751 52.037 -0.709 0.000 0.636 300 A CB -0.653 17.729 19.000 -1.029 0.000 0.815 300 A HN 0.562 nan 8.150 nan 0.000 0.449 301 K N 0.412 120.634 120.400 -0.297 0.000 2.360 301 K HA -0.092 4.229 4.320 0.002 0.000 0.201 301 K C 2.011 178.581 176.600 -0.051 0.000 1.046 301 K CA 1.328 57.589 56.287 -0.043 0.000 0.945 301 K CB -0.135 32.367 32.500 0.003 0.000 0.750 301 K HN 0.682 nan 8.250 nan 0.000 0.464 302 S N 0.385 115.982 115.700 -0.171 0.000 2.562 302 S HA 0.069 4.540 4.470 0.002 0.000 0.221 302 S C 0.740 175.354 174.600 0.024 0.000 0.975 302 S CA -0.183 57.973 58.200 -0.073 0.000 0.918 302 S CB -0.254 62.815 63.200 -0.218 0.000 0.772 302 S HN 0.096 nan 8.310 nan 0.000 0.531 303 I N 3.476 123.960 120.570 -0.143 0.000 2.421 303 I HA 0.255 4.426 4.170 0.002 0.000 0.291 303 I C -2.469 173.685 176.117 0.062 0.000 1.089 303 I CA -2.375 58.890 61.300 -0.057 0.000 1.354 303 I CB 0.514 38.428 38.000 -0.143 0.000 1.413 303 I HN -0.019 nan 8.210 nan 0.000 0.513 304 P HA 0.008 nan 4.420 nan 0.000 0.262 304 P C 0.891 178.227 177.300 0.060 0.000 1.182 304 P CA 0.757 63.871 63.100 0.023 0.000 0.761 304 P CB 0.624 32.306 31.700 -0.031 0.000 0.795 305 G N 2.528 111.363 108.800 0.059 0.000 2.241 305 G HA2 -0.374 3.587 3.960 0.002 0.000 0.244 305 G HA3 -0.374 3.587 3.960 0.002 0.000 0.244 305 G C 0.833 175.778 174.900 0.076 0.000 0.998 305 G CA 0.205 45.337 45.100 0.053 0.000 0.621 305 G HN 0.503 nan 8.290 nan 0.000 0.519 306 F N 2.233 122.172 119.950 -0.017 0.000 2.113 306 F HA 0.033 4.561 4.527 0.002 0.000 0.297 306 F C 2.649 178.439 175.800 -0.016 0.000 1.103 306 F CA 2.927 60.917 58.000 -0.017 0.000 1.248 306 F CB -0.196 38.788 39.000 -0.027 0.000 0.999 306 F HN 0.476 nan 8.300 nan 0.000 0.475 307 V N -1.458 118.509 119.914 0.089 0.000 3.380 307 V HA -0.084 4.037 4.120 0.002 0.000 0.268 307 V C 1.019 177.070 176.094 -0.073 0.000 1.168 307 V CA 1.811 64.105 62.300 -0.009 0.000 1.156 307 V CB -1.391 30.481 31.823 0.082 0.000 0.785 307 V HN 0.359 nan 8.190 nan 0.000 0.487 308 N N 0.443 119.102 118.700 -0.068 0.000 2.412 308 N HA 0.298 5.039 4.740 0.002 0.000 0.184 308 N C 0.352 175.803 175.510 -0.099 0.000 1.101 308 N CA 0.044 53.055 53.050 -0.065 0.000 0.881 308 N CB -0.041 38.425 38.487 -0.035 0.000 0.969 308 N HN 0.453 nan 8.380 nan 0.000 0.459 309 L N 0.656 121.776 121.223 -0.171 0.000 2.436 309 L HA 0.076 4.417 4.340 0.002 0.000 0.265 309 L C 0.741 177.509 176.870 -0.170 0.000 1.168 309 L CA -0.480 54.249 54.840 -0.185 0.000 0.815 309 L CB 0.364 42.250 42.059 -0.289 0.000 1.109 309 L HN 0.223 nan 8.230 nan 0.000 0.462 310 D N 1.417 121.744 120.400 -0.123 0.000 2.586 310 D HA -0.114 4.528 4.640 0.002 0.000 0.234 310 D C 0.842 177.069 176.300 -0.121 0.000 1.132 310 D CA -0.001 53.941 54.000 -0.097 0.000 0.860 310 D CB 0.996 41.755 40.800 -0.068 0.000 1.159 310 D HN 0.383 nan 8.370 nan 0.000 0.490 311 L N 5.944 127.108 121.223 -0.097 0.000 2.079 311 L HA -0.223 4.118 4.340 0.002 0.000 0.210 311 L C 1.865 178.692 176.870 -0.072 0.000 1.081 311 L CA 1.602 56.386 54.840 -0.094 0.000 0.752 311 L CB -0.562 41.463 42.059 -0.057 0.000 0.896 311 L HN 0.461 nan 8.230 nan 0.000 0.433 312 N N -0.025 118.646 118.700 -0.049 0.000 2.104 312 N HA -0.201 4.540 4.740 0.002 0.000 0.190 312 N C 1.452 176.947 175.510 -0.024 0.000 1.024 312 N CA 1.758 54.793 53.050 -0.025 0.000 0.853 312 N CB -0.398 38.080 38.487 -0.015 0.000 1.008 312 N HN 0.445 nan 8.380 nan 0.000 0.424 313 D N 1.076 121.444 120.400 -0.054 0.000 2.144 313 D HA -0.083 4.558 4.640 0.002 0.000 0.200 313 D C 2.051 178.301 176.300 -0.084 0.000 0.978 313 D CA 0.736 54.702 54.000 -0.056 0.000 0.833 313 D CB -0.219 40.533 40.800 -0.079 0.000 0.961 313 D HN 0.388 nan 8.370 nan 0.000 0.470 314 Q N 0.147 119.828 119.800 -0.197 0.000 2.061 314 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 314 Q C 2.333 178.360 176.000 0.046 0.000 0.984 314 Q CA 0.985 56.624 55.803 -0.273 0.000 0.846 314 Q CB -0.095 28.377 28.738 -0.443 0.000 0.902 314 Q HN 0.163 nan 8.270 nan 0.000 0.421 315 V N 0.615 120.543 119.914 0.023 0.000 2.295 315 V HA -0.267 3.854 4.120 0.002 0.000 0.246 315 V C 2.212 178.354 176.094 0.080 0.000 1.049 315 V CA 2.206 64.539 62.300 0.055 0.000 1.024 315 V CB -0.811 31.027 31.823 0.025 0.000 0.648 315 V HN 0.453 nan 8.190 nan 0.000 0.447 316 T N 0.398 115.007 114.554 0.092 0.000 2.708 316 T HA -0.153 4.198 4.350 0.002 0.000 0.266 316 T C 1.892 176.728 174.700 0.227 0.000 1.037 316 T CA 1.569 63.773 62.100 0.173 0.000 1.146 316 T CB -0.315 68.642 68.868 0.148 0.000 0.865 316 T HN 0.287 nan 8.240 nan 0.000 0.435 317 L N 0.297 121.627 121.223 0.178 0.000 2.042 317 L HA -0.090 4.251 4.340 0.002 0.000 0.210 317 L C 2.506 179.487 176.870 0.186 0.000 1.076 317 L CA 1.247 56.210 54.840 0.204 0.000 0.749 317 L CB -0.593 41.631 42.059 0.274 0.000 0.893 317 L HN 0.273 nan 8.230 nan 0.000 0.432 318 L N -0.397 120.930 121.223 0.173 0.000 2.027 318 L HA -0.224 4.117 4.340 0.002 0.000 0.206 318 L C 2.716 179.591 176.870 0.008 0.000 1.074 318 L CA 1.215 56.104 54.840 0.081 0.000 0.745 318 L CB -0.508 41.600 42.059 0.082 0.000 0.898 318 L HN 0.245 nan 8.230 nan 0.000 0.433 319 K N -0.117 120.281 120.400 -0.003 0.000 2.044 319 K HA -0.243 4.079 4.320 0.002 0.000 0.210 319 K C 1.988 178.458 176.600 -0.217 0.000 1.049 319 K CA 2.014 58.215 56.287 -0.143 0.000 0.927 319 K CB -0.188 32.200 32.500 -0.186 0.000 0.713 319 K HN 0.204 nan 8.250 nan 0.000 0.443 320 Y N -1.005 119.299 120.300 0.007 0.000 2.500 320 Y HA 0.135 4.687 4.550 0.002 0.000 0.270 320 Y C 2.110 178.009 175.900 -0.002 0.000 1.134 320 Y CA 0.652 58.758 58.100 0.009 0.000 1.293 320 Y CB 0.448 38.913 38.460 0.008 0.000 1.063 320 Y HN 0.209 nan 8.280 nan 0.000 0.534 321 G N -0.496 108.364 108.800 0.099 0.000 2.510 321 G HA2 -0.106 3.855 3.960 0.002 0.000 0.212 321 G HA3 -0.106 3.855 3.960 0.002 0.000 0.212 321 G C 1.693 176.556 174.900 -0.061 0.000 1.151 321 G CA 0.847 45.962 45.100 0.024 0.000 0.817 321 G HN 0.283 nan 8.290 nan 0.000 0.534 322 V N -0.810 119.041 119.914 -0.105 0.000 2.392 322 V HA -0.241 3.880 4.120 0.002 0.000 0.249 322 V C 2.303 178.181 176.094 -0.359 0.000 1.059 322 V CA 2.449 64.615 62.300 -0.224 0.000 1.051 322 V CB -1.282 30.376 31.823 -0.275 0.000 0.658 322 V HN 0.370 nan 8.190 nan 0.000 0.455 323 H N 0.881 119.742 119.070 -0.349 0.000 2.321 323 H HA -0.066 4.491 4.556 0.002 0.000 0.300 323 H C 2.447 177.442 175.328 -0.555 0.000 1.087 323 H CA 2.293 58.011 56.048 -0.550 0.000 1.319 323 H CB -0.173 29.387 29.762 -0.336 0.000 1.379 323 H HN 0.550 nan 8.280 nan 0.000 0.501 324 E N 0.090 120.192 120.200 -0.162 0.000 2.085 324 E HA -0.165 4.186 4.350 0.002 0.000 0.194 324 E C 2.098 178.565 176.600 -0.223 0.000 0.994 324 E CA 1.340 57.644 56.400 -0.160 0.000 0.801 324 E CB -0.075 29.561 29.700 -0.106 0.000 0.743 324 E HN 0.460 nan 8.360 nan 0.000 0.453 325 I N 0.734 121.164 120.570 -0.234 0.000 2.252 325 I HA -0.245 3.926 4.170 0.002 0.000 0.245 325 I C 2.312 178.265 176.117 -0.273 0.000 1.102 325 I CA 0.914 62.076 61.300 -0.230 0.000 1.385 325 I CB -0.132 37.757 38.000 -0.184 0.000 1.064 325 I HN 0.090 nan 8.210 nan 0.000 0.414 326 I N -0.307 120.034 120.570 -0.382 0.000 2.286 326 I HA -0.310 3.861 4.170 0.002 0.000 0.248 326 I C 2.264 178.205 176.117 -0.293 0.000 1.115 326 I CA 1.530 62.583 61.300 -0.412 0.000 1.392 326 I CB -0.292 37.352 38.000 -0.592 0.000 1.065 326 I HN 0.191 nan 8.210 nan 0.000 0.418 327 Y N 0.404 120.571 120.300 -0.221 0.000 2.337 327 Y HA -0.100 4.451 4.550 0.002 0.000 0.293 327 Y C 2.802 178.598 175.900 -0.172 0.000 1.123 327 Y CA 0.655 58.617 58.100 -0.229 0.000 1.201 327 Y CB -1.517 36.742 38.460 -0.336 0.000 1.011 327 Y HN 0.093 nan 8.280 nan 0.000 0.545 328 T N 0.220 114.723 114.554 -0.085 0.000 2.652 328 T HA -0.227 4.125 4.350 0.002 0.000 0.267 328 T C 1.986 176.628 174.700 -0.096 0.000 1.039 328 T CA 1.866 63.868 62.100 -0.163 0.000 1.153 328 T CB -0.342 68.461 68.868 -0.108 0.000 0.863 328 T HN 0.272 nan 8.240 nan 0.000 0.428 329 M N 0.172 119.712 119.600 -0.100 0.000 2.349 329 M HA 0.089 4.571 4.480 0.002 0.000 0.266 329 M C 2.184 178.451 176.300 -0.054 0.000 1.076 329 M CA 0.665 55.902 55.300 -0.104 0.000 1.126 329 M CB -0.344 32.096 32.600 -0.266 0.000 1.392 329 M HN 0.145 nan 8.290 nan 0.000 0.440 330 L N 1.107 122.310 121.223 -0.034 0.000 2.083 330 L HA -0.063 4.278 4.340 0.002 0.000 0.209 330 L C 2.538 179.417 176.870 0.014 0.000 1.083 330 L CA 1.902 56.738 54.840 -0.006 0.000 0.752 330 L CB -0.839 41.236 42.059 0.026 0.000 0.899 330 L HN 0.211 nan 8.230 nan 0.000 0.433 331 A N -1.422 121.430 122.820 0.053 0.000 1.986 331 A HA -0.225 4.096 4.320 0.002 0.000 0.220 331 A C 2.370 180.021 177.584 0.112 0.000 1.171 331 A CA 1.985 54.078 52.037 0.093 0.000 0.640 331 A CB -0.922 18.163 19.000 0.140 0.000 0.811 331 A HN 0.547 nan 8.150 nan 0.000 0.451 332 S N -0.279 115.484 115.700 0.105 0.000 2.419 332 S HA -0.050 4.421 4.470 0.002 0.000 0.233 332 S C 1.434 176.094 174.600 0.100 0.000 1.016 332 S CA 1.305 59.570 58.200 0.109 0.000 0.974 332 S CB -0.309 62.948 63.200 0.095 0.000 0.786 332 S HN 0.559 nan 8.310 nan 0.000 0.492 333 L N -0.064 121.208 121.223 0.082 0.000 2.592 333 L HA 0.300 4.641 4.340 0.002 0.000 0.227 333 L C 0.323 177.279 176.870 0.143 0.000 1.127 333 L CA 0.164 55.066 54.840 0.102 0.000 0.884 333 L CB -0.243 41.858 42.059 0.070 0.000 1.065 333 L HN 0.251 nan 8.230 nan 0.000 0.457 334 M N 0.600 120.281 119.600 0.134 0.000 2.508 334 M HA 0.285 4.767 4.480 0.002 0.000 0.327 334 M C -0.468 175.978 176.300 0.242 0.000 1.160 334 M CA -0.556 54.860 55.300 0.194 0.000 0.980 334 M CB 1.974 34.629 32.600 0.092 0.000 1.693 334 M HN 0.041 nan 8.290 nan 0.000 0.452 335 N N 1.241 120.140 118.700 0.332 0.000 2.906 335 N HA 0.345 5.086 4.740 0.002 0.000 0.327 335 N C -0.048 175.641 175.510 0.298 0.000 1.344 335 N CA -0.982 52.228 53.050 0.267 0.000 0.823 335 N CB 0.343 38.965 38.487 0.225 0.000 1.351 335 N HN 0.610 nan 8.380 nan 0.000 0.604 336 K N -1.699 118.820 120.400 0.199 0.000 2.442 336 K HA -0.003 4.319 4.320 0.002 0.000 0.198 336 K C -0.456 176.181 176.600 0.061 0.000 1.042 336 K CA 1.276 57.650 56.287 0.144 0.000 0.958 336 K CB -0.100 32.451 32.500 0.084 0.000 0.766 336 K HN 0.410 nan 8.250 nan 0.000 0.474 337 D N 0.218 120.696 120.400 0.131 0.000 2.433 337 D HA 0.184 4.825 4.640 0.002 0.000 0.211 337 D C 0.540 176.882 176.300 0.070 0.000 1.114 337 D CA 0.582 54.634 54.000 0.088 0.000 0.837 337 D CB 1.350 42.262 40.800 0.186 0.000 0.984 337 D HN 0.428 nan 8.370 nan 0.000 0.505 338 G N -0.220 108.673 108.800 0.156 0.000 2.320 338 G HA2 0.350 4.311 3.960 0.002 0.000 0.296 338 G HA3 0.350 4.311 3.960 0.002 0.000 0.296 338 G C -2.137 172.840 174.900 0.129 0.000 1.306 338 G CA -0.411 44.617 45.100 -0.120 0.000 0.836 338 G HN 0.021 nan 8.290 nan 0.000 0.517 339 V N 0.322 120.119 119.914 -0.195 0.000 2.760 339 V HA 0.680 4.802 4.120 0.002 0.000 0.309 339 V C -0.232 175.868 176.094 0.010 0.000 1.077 339 V CA -0.903 61.418 62.300 0.034 0.000 0.910 339 V CB 1.528 33.374 31.823 0.038 0.000 1.008 339 V HN 0.813 nan 8.190 nan 0.000 0.424 340 L N 7.045 128.381 121.223 0.190 0.000 2.453 340 L HA 0.393 4.734 4.340 0.002 0.000 0.272 340 L C 0.158 177.108 176.870 0.133 0.000 1.182 340 L CA 0.374 55.345 54.840 0.218 0.000 0.858 340 L CB 0.677 42.861 42.059 0.208 0.000 1.120 340 L HN 0.706 nan 8.230 nan 0.000 0.474 341 I N -0.459 120.194 120.570 0.139 0.000 3.108 341 I HA 0.498 4.669 4.170 0.002 0.000 0.312 341 I C 0.517 176.697 176.117 0.106 0.000 1.095 341 I CA -0.860 60.507 61.300 0.110 0.000 1.000 341 I CB 1.972 40.034 38.000 0.104 0.000 1.229 341 I HN 0.567 nan 8.210 nan 0.000 0.454 342 S N 2.192 117.945 115.700 0.087 0.000 3.628 342 S HA -0.211 4.261 4.470 0.002 0.000 0.373 342 S C 0.357 175.002 174.600 0.075 0.000 0.968 342 S CA 1.426 59.669 58.200 0.072 0.000 1.215 342 S CB -1.696 61.535 63.200 0.052 0.000 0.912 342 S HN 1.053 nan 8.310 nan 0.000 0.495 343 E N -1.494 118.753 120.200 0.079 0.000 2.389 343 E HA -0.218 4.133 4.350 0.002 0.000 0.243 343 E C 1.002 177.648 176.600 0.077 0.000 1.154 343 E CA 0.887 57.329 56.400 0.071 0.000 0.723 343 E CB -2.030 27.707 29.700 0.061 0.000 1.261 343 E HN 1.807 nan 8.360 nan 0.000 0.390 344 G N -0.211 108.646 108.800 0.095 0.000 2.184 344 G HA2 -0.437 3.525 3.960 0.002 0.000 0.264 344 G HA3 -0.437 3.525 3.960 0.002 0.000 0.264 344 G C 0.709 175.680 174.900 0.118 0.000 0.975 344 G CA 0.722 45.889 45.100 0.111 0.000 0.642 344 G HN 0.452 nan 8.290 nan 0.000 0.536 345 Q N -0.157 119.707 119.800 0.108 0.000 2.378 345 Q HA 0.321 4.662 4.340 0.002 0.000 0.205 345 Q C 1.491 177.587 176.000 0.159 0.000 0.954 345 Q CA 0.837 56.706 55.803 0.111 0.000 0.901 345 Q CB 0.300 29.085 28.738 0.078 0.000 0.981 345 Q HN 0.690 nan 8.270 nan 0.000 0.483 346 G N -0.220 108.689 108.800 0.183 0.000 2.605 346 G HA2 0.528 4.489 3.960 0.002 0.000 0.296 346 G HA3 0.528 4.489 3.960 0.002 0.000 0.296 346 G C -2.021 173.064 174.900 0.308 0.000 1.304 346 G CA -0.569 44.679 45.100 0.247 0.000 0.941 346 G HN 0.094 nan 8.290 nan 0.000 0.475 347 F N 1.462 121.504 119.950 0.152 0.000 2.612 347 F HA 0.653 5.181 4.527 0.002 0.000 0.332 347 F C -0.334 175.564 175.800 0.163 0.000 1.167 347 F CA -1.080 57.006 58.000 0.144 0.000 0.970 347 F CB 2.019 41.086 39.000 0.113 0.000 1.234 347 F HN 0.429 nan 8.300 nan 0.000 0.453 348 M N 6.846 126.283 119.600 -0.271 0.000 2.180 348 M HA 0.351 4.832 4.480 0.002 0.000 0.350 348 M C -0.266 175.878 176.300 -0.260 0.000 1.125 348 M CA -0.481 54.758 55.300 -0.102 0.000 1.031 348 M CB 1.279 33.934 32.600 0.093 0.000 1.623 348 M HN 0.763 nan 8.290 nan 0.000 0.451 349 T N 1.393 115.913 114.554 -0.057 0.000 2.926 349 T HA 0.183 4.534 4.350 0.002 0.000 0.307 349 T C 0.947 175.642 174.700 -0.008 0.000 1.059 349 T CA -0.402 61.674 62.100 -0.040 0.000 1.122 349 T CB 1.067 70.012 68.868 0.128 0.000 0.972 349 T HN 0.964 nan 8.240 nan 0.000 0.545 350 R N 1.174 121.548 120.500 -0.210 0.000 2.081 350 R HA -0.141 4.200 4.340 0.002 0.000 0.235 350 R C 2.292 178.474 176.300 -0.197 0.000 1.131 350 R CA 1.843 57.646 56.100 -0.495 0.000 0.960 350 R CB -0.275 29.442 30.300 -0.971 0.000 0.856 350 R HN 0.955 nan 8.270 nan 0.000 0.436 351 E N -0.480 119.676 120.200 -0.073 0.000 2.077 351 E HA -0.224 4.127 4.350 0.002 0.000 0.193 351 E C 1.693 178.348 176.600 0.092 0.000 0.989 351 E CA 1.200 57.606 56.400 0.009 0.000 0.800 351 E CB -0.207 29.520 29.700 0.044 0.000 0.746 351 E HN 0.371 nan 8.360 nan 0.000 0.452 352 F N 1.212 121.170 119.950 0.013 0.000 2.134 352 F HA -0.146 4.382 4.527 0.002 0.000 0.299 352 F C 1.819 177.648 175.800 0.048 0.000 1.097 352 F CA 1.238 59.261 58.000 0.039 0.000 1.264 352 F CB -0.248 38.781 39.000 0.048 0.000 1.001 352 F HN 0.003 nan 8.300 nan 0.000 0.479 353 L N 0.076 121.232 121.223 -0.112 0.000 2.141 353 L HA -0.171 4.170 4.340 0.002 0.000 0.209 353 L C 2.502 179.330 176.870 -0.070 0.000 1.094 353 L CA 1.280 56.039 54.840 -0.135 0.000 0.763 353 L CB -0.574 41.564 42.059 0.132 0.000 0.908 353 L HN 0.051 nan 8.230 nan 0.000 0.437 354 K N -0.424 119.955 120.400 -0.036 0.000 2.366 354 K HA -0.071 4.250 4.320 0.002 0.000 0.198 354 K C 2.148 178.734 176.600 -0.023 0.000 1.044 354 K CA 1.101 57.386 56.287 -0.004 0.000 0.973 354 K CB 0.185 32.681 32.500 -0.007 0.000 0.767 354 K HN 0.328 nan 8.250 nan 0.000 0.475 355 S N 0.107 115.767 115.700 -0.066 0.000 2.496 355 S HA 0.075 4.546 4.470 0.002 0.000 0.224 355 S C 0.935 175.489 174.600 -0.077 0.000 0.996 355 S CA -0.293 57.880 58.200 -0.044 0.000 0.927 355 S CB -0.243 62.961 63.200 0.007 0.000 0.774 355 S HN 0.102 nan 8.310 nan 0.000 0.524 356 L N 2.708 123.840 121.223 -0.150 0.000 2.499 356 L HA 0.155 4.496 4.340 0.002 0.000 0.281 356 L C 1.011 177.882 176.870 0.002 0.000 1.234 356 L CA -0.411 54.359 54.840 -0.117 0.000 0.839 356 L CB 0.195 42.173 42.059 -0.135 0.000 1.104 356 L HN 0.441 nan 8.230 nan 0.000 0.500 357 R N 1.244 121.765 120.500 0.034 0.000 2.623 357 R HA 0.106 4.448 4.340 0.002 0.000 0.271 357 R C -0.167 176.193 176.300 0.100 0.000 1.043 357 R CA -0.662 55.477 56.100 0.064 0.000 1.083 357 R CB 0.449 30.788 30.300 0.064 0.000 0.974 357 R HN 0.335 nan 8.270 nan 0.000 0.436 358 K N 3.646 124.065 120.400 0.033 0.000 2.485 358 K HA 0.056 4.377 4.320 0.002 0.000 0.277 358 K C -1.753 174.794 176.600 -0.089 0.000 0.990 358 K CA -0.694 55.579 56.287 -0.024 0.000 0.994 358 K CB 0.434 32.913 32.500 -0.035 0.000 0.906 358 K HN 0.804 nan 8.250 nan 0.000 0.488 359 P HA 0.118 nan 4.420 nan 0.000 0.255 359 P C 0.726 177.883 177.300 -0.238 0.000 1.248 359 P CA 0.362 63.294 63.100 -0.279 0.000 0.807 359 P CB 0.026 31.500 31.700 -0.376 0.000 1.150 360 F N 0.870 120.783 119.950 -0.061 0.000 2.451 360 F HA 0.079 4.607 4.527 0.002 0.000 0.299 360 F C 2.530 178.354 175.800 0.041 0.000 1.101 360 F CA 1.314 59.289 58.000 -0.042 0.000 1.436 360 F CB -1.347 37.565 39.000 -0.147 0.000 1.074 360 F HN 0.004 nan 8.300 nan 0.000 0.553 361 G N -0.426 108.466 108.800 0.154 0.000 2.448 361 G HA2 -0.193 3.769 3.960 0.002 0.000 0.219 361 G HA3 -0.193 3.769 3.960 0.002 0.000 0.219 361 G C 1.106 176.079 174.900 0.122 0.000 1.127 361 G CA 0.900 46.062 45.100 0.102 0.000 0.766 361 G HN 0.236 nan 8.290 nan 0.000 0.552 362 D N -0.650 119.820 120.400 0.118 0.000 2.328 362 D HA 0.082 4.723 4.640 0.002 0.000 0.221 362 D C 1.414 177.808 176.300 0.157 0.000 1.072 362 D CA -0.404 53.658 54.000 0.104 0.000 0.850 362 D CB 0.047 40.872 40.800 0.042 0.000 0.922 362 D HN 0.296 nan 8.370 nan 0.000 0.516 363 F N 1.110 121.119 119.950 0.098 0.000 2.084 363 F HA -0.129 4.399 4.527 0.002 0.000 0.296 363 F C 2.008 177.899 175.800 0.153 0.000 1.111 363 F CA 1.250 59.343 58.000 0.155 0.000 1.224 363 F CB 0.136 39.294 39.000 0.264 0.000 0.991 363 F HN -0.171 nan 8.300 nan 0.000 0.471 364 M N -0.346 119.439 119.600 0.309 0.000 2.435 364 M HA -0.027 4.454 4.480 0.002 0.000 0.265 364 M C 1.981 178.413 176.300 0.220 0.000 1.104 364 M CA 0.851 56.276 55.300 0.208 0.000 1.140 364 M CB -0.881 31.953 32.600 0.391 0.000 1.372 364 M HN 0.153 nan 8.290 nan 0.000 0.456 365 E N 1.274 121.622 120.200 0.246 0.000 2.070 365 E HA -0.155 4.196 4.350 0.002 0.000 0.197 365 E C -1.014 175.692 176.600 0.177 0.000 1.004 365 E CA 1.929 58.480 56.400 0.252 0.000 0.805 365 E CB -1.214 28.567 29.700 0.135 0.000 0.744 365 E HN 0.213 nan 8.360 nan 0.000 0.451 366 P HA -0.105 nan 4.420 nan 0.000 0.218 366 P C 0.684 177.979 177.300 -0.008 0.000 1.149 366 P CA 1.590 64.696 63.100 0.011 0.000 0.817 366 P CB 0.072 31.732 31.700 -0.067 0.000 0.785 367 K N -1.305 119.027 120.400 -0.113 0.000 2.057 367 K HA -0.062 4.259 4.320 0.002 0.000 0.206 367 K C 1.742 178.322 176.600 -0.034 0.000 1.050 367 K CA 1.323 57.499 56.287 -0.184 0.000 0.935 367 K CB -1.144 31.131 32.500 -0.375 0.000 0.715 367 K HN 0.079 nan 8.250 nan 0.000 0.439 368 F N 1.600 121.574 119.950 0.039 0.000 2.134 368 F HA -0.163 4.365 4.527 0.002 0.000 0.299 368 F C 2.025 177.866 175.800 0.068 0.000 1.097 368 F CA 1.428 59.464 58.000 0.061 0.000 1.264 368 F CB -0.317 38.712 39.000 0.048 0.000 1.001 368 F HN 0.125 nan 8.300 nan 0.000 0.479 369 E N -0.669 119.685 120.200 0.256 0.000 2.077 369 E HA -0.245 4.106 4.350 0.002 0.000 0.193 369 E C 2.063 178.759 176.600 0.161 0.000 0.989 369 E CA 1.453 57.957 56.400 0.172 0.000 0.800 369 E CB -0.460 29.320 29.700 0.133 0.000 0.746 369 E HN 0.406 nan 8.360 nan 0.000 0.452 370 F N 1.595 121.572 119.950 0.045 0.000 2.102 370 F HA -0.164 4.364 4.527 0.002 0.000 0.298 370 F C 2.233 178.091 175.800 0.097 0.000 1.105 370 F CA 1.470 59.498 58.000 0.046 0.000 1.239 370 F CB -0.436 38.552 39.000 -0.019 0.000 0.991 370 F HN -0.054 nan 8.300 nan 0.000 0.474 371 A N 0.011 122.849 122.820 0.031 0.000 1.940 371 A HA -0.166 4.155 4.320 0.002 0.000 0.219 371 A C 2.315 179.896 177.584 -0.005 0.000 1.176 371 A CA 2.117 54.151 52.037 -0.006 0.000 0.631 371 A CB -1.468 17.580 19.000 0.080 0.000 0.814 371 A HN 0.318 nan 8.150 nan 0.000 0.446 372 V N 0.024 119.962 119.914 0.039 0.000 2.295 372 V HA -0.290 3.831 4.120 0.002 0.000 0.246 372 V C 2.466 178.540 176.094 -0.034 0.000 1.049 372 V CA 2.447 64.768 62.300 0.035 0.000 1.024 372 V CB -0.669 31.194 31.823 0.066 0.000 0.648 372 V HN 0.586 nan 8.190 nan 0.000 0.447 373 K N -0.765 119.587 120.400 -0.080 0.000 2.025 373 K HA -0.150 4.171 4.320 0.002 0.000 0.207 373 K C 2.115 178.606 176.600 -0.183 0.000 1.049 373 K CA 1.746 57.963 56.287 -0.116 0.000 0.933 373 K CB -0.356 32.084 32.500 -0.100 0.000 0.714 373 K HN 0.397 nan 8.250 nan 0.000 0.438 374 F N 2.688 122.347 119.950 -0.485 0.000 2.146 374 F HA -0.143 4.385 4.527 0.002 0.000 0.298 374 F C 1.691 177.338 175.800 -0.256 0.000 1.096 374 F CA 1.322 59.035 58.000 -0.477 0.000 1.275 374 F CB -0.083 38.441 39.000 -0.794 0.000 1.008 374 F HN 0.013 nan 8.300 nan 0.000 0.480 375 N N 0.620 119.283 118.700 -0.061 0.000 2.381 375 N HA -0.093 4.648 4.740 0.002 0.000 0.182 375 N C 1.817 177.253 175.510 -0.123 0.000 1.025 375 N CA 1.043 54.060 53.050 -0.055 0.000 0.888 375 N CB -0.599 37.909 38.487 0.036 0.000 0.965 375 N HN 0.380 nan 8.380 nan 0.000 0.438 376 A N 0.515 123.251 122.820 -0.141 0.000 2.121 376 A HA 0.009 4.330 4.320 0.002 0.000 0.218 376 A C 2.098 179.567 177.584 -0.192 0.000 1.154 376 A CA 0.523 52.481 52.037 -0.132 0.000 0.679 376 A CB -0.474 18.463 19.000 -0.105 0.000 0.795 376 A HN 0.226 nan 8.150 nan 0.000 0.458 377 L N -0.992 120.044 121.223 -0.311 0.000 2.291 377 L HA -0.065 4.277 4.340 0.002 0.000 0.214 377 L C 0.329 176.998 176.870 -0.335 0.000 1.120 377 L CA 0.707 55.318 54.840 -0.382 0.000 0.799 377 L CB -0.638 41.059 42.059 -0.605 0.000 0.925 377 L HN 0.493 nan 8.230 nan 0.000 0.446 378 E N 0.499 120.556 120.200 -0.239 0.000 2.389 378 E HA -0.211 4.140 4.350 0.002 0.000 0.243 378 E C -0.217 176.322 176.600 -0.103 0.000 1.154 378 E CA 0.018 56.345 56.400 -0.121 0.000 0.723 378 E CB -1.931 27.735 29.700 -0.057 0.000 1.261 378 E HN 0.458 nan 8.360 nan 0.000 0.390 379 L N 1.234 122.348 121.223 -0.183 0.000 2.452 379 L HA 0.172 4.513 4.340 0.002 0.000 0.267 379 L C 1.029 177.926 176.870 0.044 0.000 1.188 379 L CA 0.060 54.845 54.840 -0.092 0.000 0.821 379 L CB 0.198 42.155 42.059 -0.170 0.000 1.102 379 L HN 0.163 nan 8.230 nan 0.000 0.470 380 D N -0.939 119.517 120.400 0.092 0.000 2.506 380 D HA 0.134 4.776 4.640 0.002 0.000 0.254 380 D C 0.271 176.590 176.300 0.032 0.000 1.089 380 D CA -0.645 53.392 54.000 0.061 0.000 1.050 380 D CB 0.705 41.520 40.800 0.026 0.000 1.221 380 D HN 0.336 nan 8.370 nan 0.000 0.589 381 D N -0.584 119.839 120.400 0.038 0.000 2.149 381 D HA -0.172 4.469 4.640 0.002 0.000 0.198 381 D C 1.950 178.140 176.300 -0.184 0.000 0.990 381 D CA 2.064 56.033 54.000 -0.052 0.000 0.839 381 D CB -0.206 40.718 40.800 0.206 0.000 0.948 381 D HN 0.509 nan 8.370 nan 0.000 0.460 382 S N 0.786 116.421 115.700 -0.110 0.000 2.402 382 S HA -0.147 4.325 4.470 0.002 0.000 0.229 382 S C 1.492 176.053 174.600 -0.064 0.000 1.021 382 S CA 0.940 59.039 58.200 -0.169 0.000 0.974 382 S CB -0.055 62.876 63.200 -0.447 0.000 0.800 382 S HN 0.065 nan 8.310 nan 0.000 0.484 383 D N 2.147 122.533 120.400 -0.023 0.000 2.084 383 D HA 0.021 4.662 4.640 0.002 0.000 0.196 383 D C 2.068 178.423 176.300 0.091 0.000 0.985 383 D CA 1.095 55.127 54.000 0.053 0.000 0.826 383 D CB -0.526 40.322 40.800 0.079 0.000 0.978 383 D HN 0.375 nan 8.370 nan 0.000 0.456 384 L N 1.004 122.257 121.223 0.049 0.000 2.083 384 L HA -0.153 4.188 4.340 0.002 0.000 0.209 384 L C 2.600 179.514 176.870 0.072 0.000 1.083 384 L CA 0.977 55.902 54.840 0.141 0.000 0.752 384 L CB -0.450 41.680 42.059 0.118 0.000 0.899 384 L HN -0.033 nan 8.230 nan 0.000 0.433 385 A N 0.609 123.310 122.820 -0.198 0.000 1.892 385 A HA -0.221 4.100 4.320 0.002 0.000 0.218 385 A C 2.197 179.918 177.584 0.228 0.000 1.188 385 A CA 1.926 53.922 52.037 -0.069 0.000 0.631 385 A CB -0.687 18.254 19.000 -0.098 0.000 0.822 385 A HN 0.408 nan 8.150 nan 0.000 0.447 386 I N -2.308 118.385 120.570 0.206 0.000 2.286 386 I HA -0.141 4.031 4.170 0.002 0.000 0.245 386 I C 2.357 178.651 176.117 0.294 0.000 1.104 386 I CA 1.210 62.658 61.300 0.246 0.000 1.397 386 I CB -0.458 37.664 38.000 0.204 0.000 1.072 386 I HN 0.376 nan 8.210 nan 0.000 0.417 387 F N 2.868 122.908 119.950 0.151 0.000 2.095 387 F HA -0.233 4.295 4.527 0.002 0.000 0.298 387 F C 2.319 178.212 175.800 0.155 0.000 1.104 387 F CA 1.872 59.970 58.000 0.163 0.000 1.232 387 F CB -0.446 38.663 39.000 0.182 0.000 0.987 387 F HN 0.067 nan 8.300 nan 0.000 0.475 388 I N -1.072 119.516 120.570 0.030 0.000 2.493 388 I HA -0.004 4.167 4.170 0.002 0.000 0.254 388 I C 2.301 178.445 176.117 0.044 0.000 1.160 388 I CA 1.353 62.597 61.300 -0.094 0.000 1.445 388 I CB -1.252 36.731 38.000 -0.027 0.000 1.086 388 I HN 0.073 nan 8.210 nan 0.000 0.433 389 A N 1.634 124.576 122.820 0.204 0.000 1.877 389 A HA -0.099 4.223 4.320 0.002 0.000 0.216 389 A C 2.428 180.055 177.584 0.072 0.000 1.186 389 A CA 2.172 54.315 52.037 0.176 0.000 0.620 389 A CB -1.193 17.929 19.000 0.203 0.000 0.822 389 A HN 0.334 nan 8.150 nan 0.000 0.443 390 V N 0.347 120.297 119.914 0.061 0.000 2.282 390 V HA -0.323 3.798 4.120 0.002 0.000 0.249 390 V C 2.436 178.508 176.094 -0.038 0.000 1.057 390 V CA 2.235 64.560 62.300 0.042 0.000 1.032 390 V CB -0.736 31.153 31.823 0.111 0.000 0.645 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.535 119.930 120.570 -0.174 0.000 2.208 391 I HA -0.278 3.893 4.170 0.002 0.000 0.245 391 I C 2.272 178.353 176.117 -0.059 0.000 1.097 391 I CA 1.836 63.029 61.300 -0.179 0.000 1.363 391 I CB -0.334 37.478 38.000 -0.312 0.000 1.051 391 I HN 0.252 nan 8.210 nan 0.000 0.413 392 I N 0.183 120.736 120.570 -0.027 0.000 2.226 392 I HA -0.237 3.934 4.170 0.002 0.000 0.245 392 I C 1.206 177.374 176.117 0.086 0.000 1.100 392 I CA 0.943 62.257 61.300 0.023 0.000 1.374 392 I CB -0.123 37.867 38.000 -0.018 0.000 1.057 392 I HN 0.156 nan 8.210 nan 0.000 0.413 393 L N 1.760 123.032 121.223 0.082 0.000 2.873 393 L HA 0.176 4.517 4.340 0.002 0.000 0.236 393 L C 0.102 177.013 176.870 0.068 0.000 1.375 393 L CA 0.472 55.377 54.840 0.107 0.000 1.239 393 L CB -1.131 40.996 42.059 0.113 0.000 1.603 393 L HN 0.075 nan 8.230 nan 0.000 0.430 394 S N -0.080 115.651 115.700 0.052 0.000 2.452 394 S HA 0.354 4.825 4.470 0.002 0.000 0.284 394 S C 1.359 175.970 174.600 0.018 0.000 1.171 394 S CA -0.354 57.863 58.200 0.028 0.000 1.064 394 S CB 1.761 64.969 63.200 0.013 0.000 0.967 394 S HN 0.581 nan 8.310 nan 0.000 0.484 395 G N 1.606 110.413 108.800 0.012 0.000 2.744 395 G HA2 -0.087 3.874 3.960 0.002 0.000 0.211 395 G HA3 -0.087 3.874 3.960 0.002 0.000 0.211 395 G C 0.740 175.626 174.900 -0.023 0.000 1.143 395 G CA 0.087 45.187 45.100 0.000 0.000 0.788 395 G HN 0.776 nan 8.290 nan 0.000 0.534 396 D N 0.036 120.416 120.400 -0.033 0.000 2.325 396 D HA 0.037 4.678 4.640 0.002 0.000 0.225 396 D C 0.590 176.819 176.300 -0.119 0.000 1.096 396 D CA -0.462 53.502 54.000 -0.059 0.000 0.844 396 D CB 0.010 40.784 40.800 -0.043 0.000 0.925 396 D HN -0.096 nan 8.370 nan 0.000 0.513 397 R N 1.668 122.084 120.500 -0.140 0.000 2.537 397 R HA 0.277 4.618 4.340 0.002 0.000 0.280 397 R C -2.257 173.842 176.300 -0.336 0.000 1.058 397 R CA -1.894 54.025 56.100 -0.301 0.000 1.057 397 R CB -0.729 29.451 30.300 -0.200 0.000 0.973 397 R HN 0.151 nan 8.270 nan 0.000 0.438 398 P HA 0.095 nan 4.420 nan 0.000 0.269 398 P C 0.642 177.841 177.300 -0.168 0.000 1.209 398 P CA 0.329 63.242 63.100 -0.312 0.000 0.776 398 P CB 0.593 32.102 31.700 -0.318 0.000 0.876 399 G N 1.217 109.977 108.800 -0.068 0.000 2.184 399 G HA2 -0.258 3.703 3.960 0.002 0.000 0.264 399 G HA3 -0.258 3.703 3.960 0.002 0.000 0.264 399 G C 0.029 174.924 174.900 -0.008 0.000 0.975 399 G CA -0.311 44.783 45.100 -0.009 0.000 0.642 399 G HN 0.468 nan 8.290 nan 0.000 0.536 400 L N 0.304 121.509 121.223 -0.030 0.000 2.490 400 L HA 0.255 4.596 4.340 0.002 0.000 0.274 400 L C 2.050 178.909 176.870 -0.019 0.000 1.201 400 L CA -0.263 54.564 54.840 -0.021 0.000 0.869 400 L CB 0.653 42.694 42.059 -0.030 0.000 1.123 400 L HN 0.137 nan 8.230 nan 0.000 0.484 401 L N 2.351 123.563 121.223 -0.018 0.000 2.221 401 L HA 0.068 4.409 4.340 0.002 0.000 0.202 401 L C 0.322 177.181 176.870 -0.019 0.000 1.074 401 L CA 0.805 55.634 54.840 -0.017 0.000 0.795 401 L CB -0.023 42.026 42.059 -0.018 0.000 0.960 401 L HN 0.656 nan 8.230 nan 0.000 0.458 402 N N -0.842 117.844 118.700 -0.023 0.000 2.746 402 N HA 0.192 4.933 4.740 0.002 0.000 0.250 402 N C 0.558 176.057 175.510 -0.018 0.000 1.146 402 N CA -0.259 52.778 53.050 -0.021 0.000 0.828 402 N CB 1.977 40.448 38.487 -0.027 0.000 1.158 402 N HN -0.174 nan 8.380 nan 0.000 0.519 403 V N 0.704 120.610 119.914 -0.014 0.000 2.358 403 V HA -0.234 3.887 4.120 0.002 0.000 0.246 403 V C 2.269 178.362 176.094 -0.002 0.000 1.047 403 V CA 1.524 63.818 62.300 -0.009 0.000 1.035 403 V CB -0.224 31.593 31.823 -0.010 0.000 0.658 403 V HN 0.446 nan 8.190 nan 0.000 0.452 404 K N 0.060 120.459 120.400 -0.002 0.000 2.032 404 K HA -0.096 4.225 4.320 0.002 0.000 0.209 404 K C 0.170 176.773 176.600 0.005 0.000 1.048 404 K CA 1.771 58.060 56.287 0.003 0.000 0.927 404 K CB -2.055 30.446 32.500 0.001 0.000 0.712 404 K HN 0.673 nan 8.250 nan 0.000 0.441 405 P HA -0.015 nan 4.420 nan 0.000 0.221 405 P C 1.360 178.667 177.300 0.010 0.000 1.150 405 P CA 1.162 64.262 63.100 0.001 0.000 0.800 405 P CB -0.167 31.526 31.700 -0.012 0.000 0.787 406 I N 0.279 120.855 120.570 0.011 0.000 2.233 406 I HA -0.179 3.992 4.170 0.002 0.000 0.243 406 I C 2.487 178.628 176.117 0.040 0.000 1.093 406 I CA 1.405 62.723 61.300 0.029 0.000 1.380 406 I CB -0.659 37.356 38.000 0.025 0.000 1.067 406 I HN -0.062 nan 8.210 nan 0.000 0.413 407 E N 0.777 120.995 120.200 0.030 0.000 2.110 407 E HA -0.226 4.125 4.350 0.002 0.000 0.193 407 E C 1.662 178.285 176.600 0.039 0.000 0.988 407 E CA 1.253 57.674 56.400 0.035 0.000 0.804 407 E CB -0.112 29.604 29.700 0.026 0.000 0.745 407 E HN 0.440 nan 8.360 nan 0.000 0.458 408 D N 0.894 121.313 120.400 0.032 0.000 2.106 408 D HA -0.170 4.471 4.640 0.002 0.000 0.191 408 D C 1.972 178.297 176.300 0.042 0.000 0.997 408 D CA 1.015 55.034 54.000 0.032 0.000 0.834 408 D CB -0.261 40.552 40.800 0.022 0.000 0.956 408 D HN 0.179 nan 8.370 nan 0.000 0.448 409 I N 0.467 121.065 120.570 0.047 0.000 2.179 409 I HA -0.270 3.901 4.170 0.002 0.000 0.242 409 I C 2.608 178.768 176.117 0.071 0.000 1.088 409 I CA 1.045 62.381 61.300 0.060 0.000 1.357 409 I CB -0.315 37.729 38.000 0.075 0.000 1.051 409 I HN 0.028 nan 8.210 nan 0.000 0.409 410 Q N 0.788 120.632 119.800 0.074 0.000 2.135 410 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 410 Q C 1.742 177.797 176.000 0.091 0.000 0.981 410 Q CA 1.908 57.762 55.803 0.084 0.000 0.856 410 Q CB 0.013 28.797 28.738 0.077 0.000 0.902 410 Q HN 0.450 nan 8.270 nan 0.000 0.425 411 D N 0.088 120.534 120.400 0.077 0.000 2.104 411 D HA -0.170 4.471 4.640 0.002 0.000 0.194 411 D C 1.575 177.922 176.300 0.077 0.000 0.994 411 D CA 1.346 55.393 54.000 0.078 0.000 0.830 411 D CB -0.442 40.393 40.800 0.059 0.000 0.959 411 D HN 0.266 nan 8.370 nan 0.000 0.452 412 N N -0.065 118.674 118.700 0.065 0.000 2.120 412 N HA -0.070 4.671 4.740 0.002 0.000 0.188 412 N C 1.881 177.435 175.510 0.074 0.000 1.024 412 N CA 0.650 53.734 53.050 0.058 0.000 0.852 412 N CB -0.193 38.323 38.487 0.049 0.000 1.003 412 N HN 0.107 nan 8.380 nan 0.000 0.424 413 L N -0.129 121.150 121.223 0.093 0.000 2.083 413 L HA -0.126 4.215 4.340 0.002 0.000 0.209 413 L C 2.119 179.076 176.870 0.146 0.000 1.083 413 L CA 0.739 55.650 54.840 0.117 0.000 0.752 413 L CB -0.356 41.777 42.059 0.124 0.000 0.899 413 L HN 0.259 nan 8.230 nan 0.000 0.433 414 L N -0.946 120.374 121.223 0.163 0.000 2.056 414 L HA -0.206 4.136 4.340 0.002 0.000 0.207 414 L C 2.716 179.663 176.870 0.128 0.000 1.078 414 L CA 1.157 56.143 54.840 0.243 0.000 0.749 414 L CB -0.387 41.841 42.059 0.281 0.000 0.901 414 L HN 0.309 nan 8.230 nan 0.000 0.433 415 Q N -0.353 119.483 119.800 0.060 0.000 2.084 415 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 415 Q C 2.435 178.408 176.000 -0.044 0.000 0.978 415 Q CA 1.638 57.427 55.803 -0.023 0.000 0.844 415 Q CB -0.313 28.426 28.738 0.002 0.000 0.898 415 Q HN 0.570 nan 8.270 nan 0.000 0.426 416 A N 0.937 123.767 122.820 0.016 0.000 1.902 416 A HA -0.186 4.135 4.320 0.002 0.000 0.217 416 A C 2.050 179.645 177.584 0.018 0.000 1.181 416 A CA 1.258 53.310 52.037 0.025 0.000 0.623 416 A CB -0.587 18.453 19.000 0.067 0.000 0.818 416 A HN 0.340 nan 8.150 nan 0.000 0.443 417 L N 0.053 121.310 121.223 0.057 0.000 2.027 417 L HA -0.108 4.233 4.340 0.002 0.000 0.206 417 L C 2.237 179.062 176.870 -0.075 0.000 1.074 417 L CA 2.663 57.563 54.840 0.099 0.000 0.745 417 L CB -0.805 41.433 42.059 0.297 0.000 0.898 417 L HN 0.605 nan 8.230 nan 0.000 0.433 418 E N -0.775 119.185 120.200 -0.399 0.000 2.049 418 E HA -0.293 4.058 4.350 0.002 0.000 0.198 418 E C 2.200 178.603 176.600 -0.329 0.000 1.007 418 E CA 1.830 57.751 56.400 -0.800 0.000 0.809 418 E CB -0.317 28.764 29.700 -1.032 0.000 0.749 418 E HN 0.413 nan 8.360 nan 0.000 0.450 419 L N 1.281 122.386 121.223 -0.197 0.000 2.017 419 L HA -0.223 4.118 4.340 0.002 0.000 0.208 419 L C 2.498 179.330 176.870 -0.064 0.000 1.073 419 L CA 2.260 57.037 54.840 -0.106 0.000 0.745 419 L CB -0.955 41.062 42.059 -0.070 0.000 0.894 419 L HN 0.212 nan 8.230 nan 0.000 0.432 420 Q N -0.254 119.522 119.800 -0.040 0.000 2.077 420 Q HA -0.226 4.115 4.340 0.002 0.000 0.206 420 Q C 2.095 178.104 176.000 0.015 0.000 0.989 420 Q CA 2.478 58.275 55.803 -0.010 0.000 0.853 420 Q CB -0.675 28.076 28.738 0.021 0.000 0.907 420 Q HN 0.626 nan 8.270 nan 0.000 0.418 421 L N -0.394 120.851 121.223 0.038 0.000 2.141 421 L HA -0.184 4.158 4.340 0.002 0.000 0.209 421 L C 2.511 179.428 176.870 0.078 0.000 1.094 421 L CA 1.428 56.336 54.840 0.113 0.000 0.763 421 L CB -0.409 41.703 42.059 0.089 0.000 0.908 421 L HN 0.052 nan 8.230 nan 0.000 0.437 422 K N 0.161 120.561 120.400 -0.001 0.000 2.025 422 K HA -0.027 4.294 4.320 0.002 0.000 0.207 422 K C 1.985 178.577 176.600 -0.014 0.000 1.049 422 K CA 1.035 57.315 56.287 -0.011 0.000 0.933 422 K CB -0.583 31.890 32.500 -0.045 0.000 0.714 422 K HN 0.314 nan 8.250 nan 0.000 0.438 423 L N 0.760 121.965 121.223 -0.031 0.000 2.109 423 L HA -0.030 4.311 4.340 0.002 0.000 0.207 423 L C 2.384 179.205 176.870 -0.081 0.000 1.086 423 L CA 1.244 56.055 54.840 -0.049 0.000 0.760 423 L CB -0.408 41.620 42.059 -0.051 0.000 0.910 423 L HN 0.258 nan 8.230 nan 0.000 0.437 424 N N -1.106 117.533 118.700 -0.101 0.000 2.376 424 N HA -0.090 4.651 4.740 0.002 0.000 0.177 424 N C 0.563 175.805 175.510 -0.447 0.000 1.024 424 N CA 0.864 53.757 53.050 -0.262 0.000 0.893 424 N CB 0.322 38.642 38.487 -0.278 0.000 0.980 424 N HN 0.271 nan 8.380 nan 0.000 0.439 425 H N -0.687 118.355 119.070 -0.047 0.000 2.439 425 H HA 0.241 4.799 4.556 0.002 0.000 0.230 425 H C -1.777 173.529 175.328 -0.037 0.000 1.420 425 H CA -1.191 54.830 56.048 -0.044 0.000 1.305 425 H CB 1.339 31.071 29.762 -0.049 0.000 1.667 425 H HN 0.285 nan 8.280 nan 0.000 0.515 426 P HA -0.107 nan 4.420 nan 0.000 0.220 426 P C 1.021 178.332 177.300 0.017 0.000 1.148 426 P CA 0.905 64.011 63.100 0.011 0.000 0.803 426 P CB 0.390 32.082 31.700 -0.014 0.000 0.782 427 E N -0.909 119.305 120.200 0.023 0.000 2.465 427 E HA 0.122 4.473 4.350 0.002 0.000 0.191 427 E C 0.817 177.428 176.600 0.018 0.000 1.053 427 E CA -0.101 56.308 56.400 0.015 0.000 0.869 427 E CB -0.185 29.520 29.700 0.009 0.000 0.977 427 E HN 0.169 nan 8.360 nan 0.000 0.483 428 S N 1.252 116.970 115.700 0.031 0.000 2.488 428 S HA 0.302 4.773 4.470 0.002 0.000 0.310 428 S C -0.221 174.377 174.600 -0.004 0.000 1.093 428 S CA -0.358 57.846 58.200 0.006 0.000 1.129 428 S CB 0.833 64.033 63.200 0.000 0.000 0.989 428 S HN 0.263 nan 8.310 nan 0.000 0.479 429 S N 3.872 119.566 115.700 -0.010 0.000 2.488 429 S HA 0.145 4.616 4.470 0.002 0.000 0.278 429 S C 0.338 174.935 174.600 -0.005 0.000 1.259 429 S CA 0.103 58.302 58.200 -0.003 0.000 1.061 429 S CB -0.049 63.149 63.200 -0.004 0.000 0.910 429 S HN 0.793 nan 8.310 nan 0.000 0.491 430 Q N 1.913 121.723 119.800 0.017 0.000 2.494 430 Q HA -0.197 4.145 4.340 0.002 0.000 0.272 430 Q C 0.530 176.538 176.000 0.012 0.000 1.145 430 Q CA 0.554 56.376 55.803 0.032 0.000 0.943 430 Q CB -2.120 26.628 28.738 0.016 0.000 1.338 430 Q HN 0.783 nan 8.270 nan 0.000 0.492 431 L N -0.656 120.567 121.223 -0.000 0.000 2.042 431 L HA -0.110 4.231 4.340 0.002 0.000 0.210 431 L C 1.841 178.707 176.870 -0.007 0.000 1.076 431 L CA 2.264 57.066 54.840 -0.062 0.000 0.749 431 L CB -0.546 41.440 42.059 -0.122 0.000 0.893 431 L HN 0.372 nan 8.230 nan 0.000 0.432 432 F N 0.525 120.426 119.950 -0.082 0.000 2.065 432 F HA -0.270 4.257 4.527 0.001 0.000 0.298 432 F C 2.370 178.147 175.800 -0.038 0.000 1.112 432 F CA 1.774 59.743 58.000 -0.051 0.000 1.212 432 F CB -1.020 37.972 39.000 -0.013 0.000 0.975 432 F HN 0.171 nan 8.300 nan 0.000 0.476 433 A N 0.132 122.920 122.820 -0.053 0.000 1.883 433 A HA -0.251 4.070 4.320 0.002 0.000 0.217 433 A C 2.286 179.789 177.584 -0.136 0.000 1.186 433 A CA 2.131 54.085 52.037 -0.139 0.000 0.624 433 A CB -0.781 18.199 19.000 -0.033 0.000 0.822 433 A HN 0.500 nan 8.150 nan 0.000 0.444 434 K N -1.047 119.289 120.400 -0.106 0.000 2.097 434 K HA -0.081 4.240 4.320 0.002 0.000 0.205 434 K C 1.908 178.418 176.600 -0.151 0.000 1.050 434 K CA 1.225 57.443 56.287 -0.115 0.000 0.938 434 K CB -0.323 32.103 32.500 -0.123 0.000 0.718 434 K HN 0.395 nan 8.250 nan 0.000 0.442 435 L N 1.455 122.553 121.223 -0.209 0.000 2.027 435 L HA -0.124 4.218 4.340 0.002 0.000 0.206 435 L C 1.837 178.630 176.870 -0.129 0.000 1.074 435 L CA 1.549 56.227 54.840 -0.271 0.000 0.745 435 L CB -0.404 41.434 42.059 -0.368 0.000 0.898 435 L HN 0.103 nan 8.230 nan 0.000 0.433 436 L N -0.970 120.154 121.223 -0.164 0.000 2.131 436 L HA -0.231 4.110 4.340 0.002 0.000 0.210 436 L C 2.602 179.475 176.870 0.005 0.000 1.092 436 L CA 1.182 55.973 54.840 -0.082 0.000 0.759 436 L CB -0.594 41.305 42.059 -0.267 0.000 0.903 436 L HN 0.408 nan 8.230 nan 0.000 0.435 437 Q N -0.147 119.641 119.800 -0.020 0.000 2.170 437 Q HA -0.166 4.176 4.340 0.002 0.000 0.203 437 Q C 1.919 177.977 176.000 0.097 0.000 0.976 437 Q CA 0.969 56.785 55.803 0.023 0.000 0.858 437 Q CB 0.067 28.803 28.738 -0.003 0.000 0.907 437 Q HN 0.322 nan 8.270 nan 0.000 0.433 438 K N 0.046 120.536 120.400 0.149 0.000 2.442 438 K HA -0.025 4.297 4.320 0.002 0.000 0.198 438 K C 1.676 178.500 176.600 0.373 0.000 1.042 438 K CA 0.553 57.026 56.287 0.310 0.000 0.958 438 K CB 0.009 32.772 32.500 0.438 0.000 0.766 438 K HN 0.279 nan 8.250 nan 0.000 0.474 439 M N 0.523 120.292 119.600 0.282 0.000 2.213 439 M HA -0.108 4.373 4.480 0.002 0.000 0.263 439 M C 2.247 178.625 176.300 0.129 0.000 1.062 439 M CA 1.771 57.202 55.300 0.218 0.000 1.105 439 M CB -1.446 31.259 32.600 0.174 0.000 1.385 439 M HN 0.267 nan 8.290 nan 0.000 0.417 440 T N -1.542 113.083 114.554 0.119 0.000 2.896 440 T HA -0.100 4.251 4.350 0.002 0.000 0.263 440 T C 1.266 176.020 174.700 0.089 0.000 1.050 440 T CA 1.426 63.575 62.100 0.082 0.000 1.140 440 T CB -0.226 68.681 68.868 0.065 0.000 0.877 440 T HN 0.209 nan 8.240 nan 0.000 0.457 441 D N 1.377 121.870 120.400 0.155 0.000 2.144 441 D HA -0.015 4.626 4.640 0.002 0.000 0.199 441 D C 1.977 178.308 176.300 0.052 0.000 0.984 441 D CA 0.609 54.724 54.000 0.193 0.000 0.834 441 D CB -0.610 40.426 40.800 0.394 0.000 0.955 441 D HN 0.303 nan 8.370 nan 0.000 0.465 442 L N 0.880 122.085 121.223 -0.031 0.000 2.027 442 L HA -0.063 4.278 4.340 0.002 0.000 0.206 442 L C 2.165 178.935 176.870 -0.166 0.000 1.074 442 L CA 1.627 56.254 54.840 -0.355 0.000 0.745 442 L CB -0.286 41.643 42.059 -0.216 0.000 0.898 442 L HN -0.135 nan 8.230 nan 0.000 0.433 443 R N -1.009 119.462 120.500 -0.049 0.000 2.081 443 R HA -0.220 4.122 4.340 0.002 0.000 0.235 443 R C 2.238 178.530 176.300 -0.013 0.000 1.131 443 R CA 1.514 57.605 56.100 -0.014 0.000 0.960 443 R CB -0.409 29.898 30.300 0.011 0.000 0.856 443 R HN 0.419 nan 8.270 nan 0.000 0.436 444 Q N 1.656 121.449 119.800 -0.011 0.000 2.084 444 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 444 Q C 1.967 177.950 176.000 -0.029 0.000 0.978 444 Q CA 1.778 57.578 55.803 -0.005 0.000 0.844 444 Q CB -0.311 28.436 28.738 0.015 0.000 0.898 444 Q HN 0.587 nan 8.270 nan 0.000 0.426 445 I N -3.120 117.403 120.570 -0.078 0.000 2.394 445 I HA -0.098 4.073 4.170 0.002 0.000 0.251 445 I C 1.736 177.803 176.117 -0.083 0.000 1.136 445 I CA 0.880 62.102 61.300 -0.130 0.000 1.425 445 I CB -0.390 37.453 38.000 -0.261 0.000 1.079 445 I HN -0.019 nan 8.210 nan 0.000 0.425 446 V N 1.779 121.686 119.914 -0.010 0.000 2.295 446 V HA -0.238 3.883 4.120 0.002 0.000 0.246 446 V C 2.700 178.828 176.094 0.057 0.000 1.049 446 V CA 2.675 65.023 62.300 0.081 0.000 1.024 446 V CB -1.209 30.642 31.823 0.047 0.000 0.648 446 V HN 0.527 nan 8.190 nan 0.000 0.447 447 T N -0.319 114.250 114.554 0.024 0.000 2.746 447 T HA -0.219 4.132 4.350 0.002 0.000 0.267 447 T C 1.814 176.522 174.700 0.013 0.000 1.039 447 T CA 1.786 63.898 62.100 0.020 0.000 1.142 447 T CB -0.259 68.617 68.868 0.013 0.000 0.866 447 T HN 0.595 nan 8.240 nan 0.000 0.444 448 E N -0.119 120.083 120.200 0.004 0.000 2.110 448 E HA -0.187 4.165 4.350 0.002 0.000 0.193 448 E C 2.074 178.665 176.600 -0.015 0.000 0.988 448 E CA 1.159 57.551 56.400 -0.014 0.000 0.804 448 E CB -0.183 29.501 29.700 -0.027 0.000 0.745 448 E HN 0.617 nan 8.360 nan 0.000 0.458 449 H N 0.355 119.374 119.070 -0.085 0.000 2.353 449 H HA -0.100 4.457 4.556 0.002 0.000 0.300 449 H C 1.934 177.246 175.328 -0.026 0.000 1.090 449 H CA 1.680 57.684 56.048 -0.075 0.000 1.327 449 H CB -0.052 29.695 29.762 -0.024 0.000 1.383 449 H HN -0.058 nan 8.280 nan 0.000 0.508 450 V N 0.157 120.074 119.914 0.004 0.000 2.343 450 V HA -0.278 3.843 4.120 0.002 0.000 0.247 450 V C 2.461 178.482 176.094 -0.122 0.000 1.051 450 V CA 1.945 64.202 62.300 -0.072 0.000 1.036 450 V CB -0.705 31.129 31.823 0.017 0.000 0.654 450 V HN 0.487 nan 8.190 nan 0.000 0.451 451 Q N -0.778 118.974 119.800 -0.080 0.000 2.124 451 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 451 Q C 2.173 178.111 176.000 -0.104 0.000 0.977 451 Q CA 1.607 57.364 55.803 -0.076 0.000 0.850 451 Q CB -0.755 27.954 28.738 -0.049 0.000 0.901 451 Q HN 0.678 nan 8.270 nan 0.000 0.429 452 L N 0.038 121.183 121.223 -0.131 0.000 2.027 452 L HA 0.017 4.358 4.340 0.002 0.000 0.206 452 L C 2.149 178.925 176.870 -0.156 0.000 1.074 452 L CA 1.642 56.402 54.840 -0.134 0.000 0.745 452 L CB -0.732 41.258 42.059 -0.114 0.000 0.898 452 L HN 0.284 nan 8.230 nan 0.000 0.433 453 L N -1.017 120.078 121.223 -0.214 0.000 2.042 453 L HA -0.298 4.043 4.340 0.002 0.000 0.210 453 L C 2.659 179.436 176.870 -0.154 0.000 1.076 453 L CA 1.375 56.105 54.840 -0.184 0.000 0.749 453 L CB -0.306 41.556 42.059 -0.330 0.000 0.893 453 L HN 0.368 nan 8.230 nan 0.000 0.432 454 Q N -0.669 119.041 119.800 -0.149 0.000 2.077 454 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 454 Q C 2.210 178.148 176.000 -0.102 0.000 0.989 454 Q CA 2.539 58.278 55.803 -0.107 0.000 0.853 454 Q CB -0.611 28.077 28.738 -0.084 0.000 0.907 454 Q HN 0.607 nan 8.270 nan 0.000 0.418 455 V N 0.123 119.968 119.914 -0.116 0.000 2.343 455 V HA -0.233 3.888 4.120 0.002 0.000 0.247 455 V C 2.045 178.042 176.094 -0.161 0.000 1.051 455 V CA 2.224 64.449 62.300 -0.125 0.000 1.036 455 V CB -0.721 31.023 31.823 -0.131 0.000 0.654 455 V HN 0.345 nan 8.190 nan 0.000 0.451 456 I N 1.381 121.829 120.570 -0.203 0.000 2.657 456 I HA -0.154 4.017 4.170 0.002 0.000 0.261 456 I C 2.256 178.278 176.117 -0.159 0.000 1.212 456 I CA 1.196 62.338 61.300 -0.263 0.000 1.453 456 I CB -0.649 37.153 38.000 -0.330 0.000 1.092 456 I HN 0.460 nan 8.210 nan 0.000 0.452 457 K N 1.827 122.163 120.400 -0.107 0.000 3.387 457 K HA 0.017 4.338 4.320 0.002 0.000 0.300 457 K C 0.939 177.498 176.600 -0.068 0.000 0.980 457 K CA 0.846 57.092 56.287 -0.069 0.000 1.098 457 K CB -1.264 31.205 32.500 -0.053 0.000 1.227 457 K HN 0.583 nan 8.250 nan 0.000 0.367 458 K N -2.560 117.788 120.400 -0.087 0.000 2.788 458 K HA 0.250 4.571 4.320 0.002 0.000 0.247 458 K C 1.187 177.747 176.600 -0.067 0.000 1.667 458 K CA 0.510 56.754 56.287 -0.071 0.000 0.923 458 K CB -0.871 31.581 32.500 -0.080 0.000 2.066 458 K HN 0.437 nan 8.250 nan 0.000 0.357 459 T N 0.900 115.401 114.554 -0.089 0.000 2.923 459 T HA 0.203 4.554 4.350 0.002 0.000 0.309 459 T C 1.266 175.942 174.700 -0.039 0.000 1.059 459 T CA 1.339 63.401 62.100 -0.062 0.000 1.133 459 T CB 0.406 69.219 68.868 -0.092 0.000 1.053 459 T HN 0.727 nan 8.240 nan 0.000 0.530 460 E N 2.288 122.491 120.200 0.005 0.000 2.290 460 E HA 0.109 4.460 4.350 0.002 0.000 0.197 460 E C 1.710 178.312 176.600 0.003 0.000 0.948 460 E CA 0.745 57.153 56.400 0.014 0.000 0.895 460 E CB -0.263 29.455 29.700 0.030 0.000 0.865 460 E HN 0.711 nan 8.360 nan 0.000 0.486 461 T N 0.111 114.667 114.554 0.003 0.000 3.256 461 T HA 0.366 4.717 4.350 0.002 0.000 0.237 461 T C 1.155 175.867 174.700 0.020 0.000 0.908 461 T CA 1.052 63.156 62.100 0.006 0.000 0.966 461 T CB -0.906 67.964 68.868 0.003 0.000 1.134 461 T HN 0.373 nan 8.240 nan 0.000 0.573 462 D N 0.781 121.195 120.400 0.024 0.000 2.183 462 D HA 0.068 4.709 4.640 0.002 0.000 0.203 462 D C 1.078 177.412 176.300 0.057 0.000 0.969 462 D CA 0.549 54.566 54.000 0.030 0.000 0.842 462 D CB -0.266 40.543 40.800 0.015 0.000 0.957 462 D HN 0.519 nan 8.370 nan 0.000 0.484 463 M N 0.819 120.461 119.600 0.070 0.000 2.303 463 M HA 0.537 5.018 4.480 0.002 0.000 0.350 463 M C 0.659 177.052 176.300 0.155 0.000 1.518 463 M CA -0.038 55.347 55.300 0.143 0.000 1.070 463 M CB -0.313 32.343 32.600 0.093 0.000 1.910 463 M HN 0.646 nan 8.290 nan 0.000 0.458 464 S N 2.248 118.058 115.700 0.184 0.000 2.536 464 S HA 0.873 5.344 4.470 0.002 0.000 0.298 464 S C -0.819 173.893 174.600 0.186 0.000 1.083 464 S CA -0.808 57.480 58.200 0.147 0.000 0.995 464 S CB 0.986 64.243 63.200 0.095 0.000 1.058 464 S HN 0.679 nan 8.310 nan 0.000 0.488 465 L N 3.525 124.846 121.223 0.164 0.000 2.307 465 L HA 0.366 4.708 4.340 0.002 0.000 0.284 465 L C 0.397 177.363 176.870 0.159 0.000 1.023 465 L CA -0.469 54.482 54.840 0.185 0.000 0.810 465 L CB 1.377 43.560 42.059 0.207 0.000 1.231 465 L HN 0.845 nan 8.230 nan 0.000 0.423 466 H N 5.815 124.930 119.070 0.076 0.000 3.038 466 H HA -0.014 4.543 4.556 0.002 0.000 0.338 466 H C -1.822 173.535 175.328 0.047 0.000 1.041 466 H CA -0.570 55.509 56.048 0.051 0.000 1.394 466 H CB 1.204 30.983 29.762 0.027 0.000 1.357 466 H HN 0.464 nan 8.280 nan 0.000 0.600 467 P HA -0.192 nan 4.420 nan 0.000 0.216 467 P C 1.786 179.139 177.300 0.089 0.000 1.150 467 P CA 0.735 63.792 63.100 -0.073 0.000 0.837 467 P CB 0.158 31.747 31.700 -0.185 0.000 0.786 468 L N -0.929 120.467 121.223 0.288 0.000 2.083 468 L HA -0.133 4.208 4.340 0.002 0.000 0.209 468 L C 2.087 179.001 176.870 0.073 0.000 1.083 468 L CA 1.801 56.741 54.840 0.167 0.000 0.752 468 L CB -1.391 40.747 42.059 0.132 0.000 0.899 468 L HN -0.101 nan 8.230 nan 0.000 0.433 469 L N -1.285 120.015 121.223 0.129 0.000 2.072 469 L HA -0.179 4.163 4.340 0.002 0.000 0.205 469 L C 2.619 179.584 176.870 0.157 0.000 1.079 469 L CA 1.076 55.959 54.840 0.071 0.000 0.752 469 L CB -0.706 41.460 42.059 0.178 0.000 0.906 469 L HN 0.347 nan 8.230 nan 0.000 0.436 470 Q N 0.119 120.037 119.800 0.196 0.000 2.112 470 Q HA -0.295 4.047 4.340 0.002 0.000 0.206 470 Q C 2.116 178.186 176.000 0.116 0.000 0.987 470 Q CA 1.823 57.738 55.803 0.187 0.000 0.858 470 Q CB -0.195 28.614 28.738 0.118 0.000 0.905 470 Q HN 0.507 nan 8.270 nan 0.000 0.420 471 E N 0.509 120.742 120.200 0.055 0.000 2.070 471 E HA -0.215 4.136 4.350 0.002 0.000 0.197 471 E C 1.957 178.535 176.600 -0.036 0.000 1.004 471 E CA 1.103 57.509 56.400 0.010 0.000 0.805 471 E CB -0.062 29.636 29.700 -0.003 0.000 0.744 471 E HN 0.342 nan 8.360 nan 0.000 0.451 472 I N -0.236 120.272 120.570 -0.104 0.000 2.252 472 I HA -0.262 3.909 4.170 0.002 0.000 0.245 472 I C 1.863 177.845 176.117 -0.225 0.000 1.102 472 I CA 0.987 62.149 61.300 -0.230 0.000 1.385 472 I CB -0.205 37.577 38.000 -0.362 0.000 1.064 472 I HN 0.188 nan 8.210 nan 0.000 0.414 473 Y N 0.859 121.172 120.300 0.022 0.000 2.439 473 Y HA -0.029 4.523 4.550 0.002 0.000 0.292 473 Y C 1.374 177.271 175.900 -0.004 0.000 1.130 473 Y CA 0.262 58.373 58.100 0.019 0.000 1.254 473 Y CB -0.461 38.040 38.460 0.068 0.000 1.000 473 Y HN 0.017 nan 8.280 nan 0.000 0.554 474 K N 1.988 122.464 120.400 0.127 0.000 2.453 474 K HA -0.087 4.234 4.320 0.002 0.000 0.280 474 K C -0.584 176.045 176.600 0.048 0.000 1.045 474 K CA 0.449 56.783 56.287 0.079 0.000 1.059 474 K CB -0.114 32.418 32.500 0.055 0.000 0.901 474 K HN 0.243 nan 8.250 nan 0.000 0.475 475 D N 0.396 120.833 120.400 0.063 0.000 2.746 475 D HA -0.203 4.438 4.640 0.002 0.000 0.241 475 D C 0.311 176.664 176.300 0.088 0.000 1.140 475 D CA 1.115 55.157 54.000 0.070 0.000 0.707 475 D CB -2.021 38.819 40.800 0.067 0.000 1.034 475 D HN 0.455 nan 8.370 nan 0.000 0.423 476 L N 0.000 121.277 121.223 0.089 0.000 2.949 476 L HA 0.000 4.341 4.340 0.002 0.000 0.249 476 L CA 0.000 54.907 54.840 0.112 0.000 0.813 476 L CB 0.000 42.123 42.059 0.107 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502