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 1miz_1_B DATA FIRST_RESID 200 DATA SEQUENCE SDQNVDSRDP VQLNLLYVQA RDDILNGSHP VSFDKACEFA GYQCQIQFGP DATA SEQUENCE HNEQKHKPGF LELKDFLPKE YIKQKGERKI FMAHKNCGNM SEIEAKVRYV DATA SEQUENCE KLARSLKTYG VSFFLVKEKM KGKNKLVPRL LGITKECVMR VDEKTKEVIQ DATA SEQUENCE EWSLTNIKRW AASPKSFTLD FGDYQDGYYS VQTTEGEQIA QLIAGYIDII DATA SEQUENCE L 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 200 S HA 0.000 nan 4.470 nan 0.000 0.327 200 S C 0.000 174.601 174.600 0.002 0.000 1.055 200 S CA 0.000 58.201 58.200 0.002 0.000 1.107 200 S CB 0.000 63.202 63.200 0.003 0.000 0.593 201 D N -0.020 120.382 120.400 0.002 0.000 3.424 201 D HA -0.385 4.253 4.640 -0.002 0.000 0.162 201 D C 0.857 177.158 176.300 0.001 0.000 1.055 201 D CA 2.082 56.083 54.000 0.002 0.000 1.016 201 D CB -1.438 39.363 40.800 0.002 0.000 0.500 201 D HN 1.205 nan 8.370 nan 0.000 0.501 202 Q N -1.878 117.923 119.800 0.001 0.000 2.540 202 Q HA -0.336 4.003 4.340 -0.002 0.000 0.186 202 Q C 0.054 176.054 176.000 -0.000 0.000 2.876 202 Q CA 1.806 57.609 55.803 0.000 0.000 0.213 202 Q CB -1.848 26.890 28.738 0.000 0.000 0.199 202 Q HN 0.848 nan 8.270 nan 0.000 0.403 203 N N 1.994 120.694 118.700 -0.000 0.000 2.402 203 N HA 0.284 5.022 4.740 -0.002 0.000 0.259 203 N C -0.694 174.815 175.510 -0.001 0.000 1.167 203 N CA -0.137 52.913 53.050 -0.001 0.000 0.949 203 N CB 0.482 38.969 38.487 -0.001 0.000 1.212 203 N HN 0.001 nan 8.380 nan 0.000 0.493 204 V N 2.833 122.747 119.914 -0.001 0.000 2.509 204 V HA 0.086 4.205 4.120 -0.002 0.000 0.284 204 V C 0.427 176.519 176.094 -0.003 0.000 1.047 204 V CA -0.565 61.734 62.300 -0.002 0.000 0.952 204 V CB 1.493 33.315 31.823 -0.001 0.000 0.988 204 V HN 0.594 nan 8.190 nan 0.000 0.469 205 D N 2.730 123.128 120.400 -0.004 0.000 2.313 205 D HA 0.224 4.863 4.640 -0.002 0.000 0.239 205 D C 0.336 176.633 176.300 -0.005 0.000 1.142 205 D CA 0.013 54.009 54.000 -0.006 0.000 0.847 205 D CB 1.596 42.391 40.800 -0.008 0.000 1.082 205 D HN 0.515 nan 8.370 nan 0.000 0.480 206 S N 2.987 118.684 115.700 -0.004 0.000 2.575 206 S HA 0.151 4.619 4.470 -0.002 0.000 0.237 206 S C 0.612 175.210 174.600 -0.004 0.000 0.975 206 S CA -0.485 57.713 58.200 -0.003 0.000 0.960 206 S CB 0.392 63.591 63.200 -0.002 0.000 0.822 206 S HN 0.357 nan 8.310 nan 0.000 0.472 207 R N 2.237 122.734 120.500 -0.005 0.000 2.543 207 R HA 0.148 4.487 4.340 -0.002 0.000 0.277 207 R C -0.292 176.005 176.300 -0.005 0.000 1.074 207 R CA -0.340 55.756 56.100 -0.005 0.000 1.076 207 R CB 0.267 30.561 30.300 -0.009 0.000 0.993 207 R HN 0.043 nan 8.270 nan 0.000 0.459 208 D N 4.457 124.856 120.400 -0.002 0.000 2.344 208 D HA 0.036 4.675 4.640 -0.002 0.000 0.253 208 D C -1.330 174.968 176.300 -0.003 0.000 1.255 208 D CA -2.229 51.770 54.000 -0.002 0.000 0.894 208 D CB 1.063 41.864 40.800 0.001 0.000 1.067 208 D HN 0.276 nan 8.370 nan 0.000 0.492 209 P HA -0.160 nan 4.420 nan 0.000 0.219 209 P C 1.520 178.817 177.300 -0.005 0.000 1.146 209 P CA 0.419 63.512 63.100 -0.011 0.000 0.808 209 P CB 0.495 32.186 31.700 -0.015 0.000 0.779 210 V N 0.793 120.707 119.914 -0.001 0.000 2.307 210 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 210 V C 3.076 179.176 176.094 0.010 0.000 1.045 210 V CA 2.069 64.371 62.300 0.004 0.000 1.024 210 V CB -1.324 30.500 31.823 0.003 0.000 0.651 210 V HN 0.172 nan 8.190 nan 0.000 0.449 211 Q N -0.504 119.302 119.800 0.009 0.000 2.079 211 Q HA -0.231 4.107 4.340 -0.002 0.000 0.200 211 Q C 2.246 178.260 176.000 0.023 0.000 0.974 211 Q CA 1.854 57.666 55.803 0.015 0.000 0.840 211 Q CB -0.185 28.560 28.738 0.012 0.000 0.898 211 Q HN 0.526 nan 8.270 nan 0.000 0.430 212 L N 1.516 122.751 121.223 0.019 0.000 2.017 212 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 212 L C 1.974 178.878 176.870 0.056 0.000 1.073 212 L CA 2.432 57.289 54.840 0.027 0.000 0.745 212 L CB -1.050 41.010 42.059 0.001 0.000 0.894 212 L HN 0.320 nan 8.230 nan 0.000 0.432 213 N N -0.739 117.987 118.700 0.043 0.000 2.149 213 N HA -0.221 4.517 4.740 -0.002 0.000 0.188 213 N C 1.833 177.399 175.510 0.094 0.000 1.019 213 N CA 1.855 54.955 53.050 0.084 0.000 0.857 213 N CB -0.302 38.211 38.487 0.043 0.000 0.997 213 N HN 0.476 nan 8.380 nan 0.000 0.426 214 L N -0.183 121.069 121.223 0.049 0.000 2.046 214 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 214 L C 2.174 179.061 176.870 0.029 0.000 1.077 214 L CA 0.867 55.723 54.840 0.026 0.000 0.747 214 L CB -0.467 41.602 42.059 0.017 0.000 0.896 214 L HN 0.265 nan 8.230 nan 0.000 0.432 215 L N -1.633 119.623 121.223 0.055 0.000 2.056 215 L HA -0.252 4.087 4.340 -0.002 0.000 0.207 215 L C 2.650 179.570 176.870 0.083 0.000 1.078 215 L CA 1.176 56.057 54.840 0.069 0.000 0.749 215 L CB -0.729 41.376 42.059 0.078 0.000 0.901 215 L HN 0.202 nan 8.230 nan 0.000 0.433 216 Y N 0.620 120.901 120.300 -0.031 0.000 2.114 216 Y HA -0.235 4.313 4.550 -0.002 0.000 0.284 216 Y C 2.398 178.215 175.900 -0.139 0.000 1.143 216 Y CA 1.639 59.683 58.100 -0.094 0.000 1.135 216 Y CB -0.566 37.808 38.460 -0.143 0.000 0.980 216 Y HN -0.162 nan 8.280 nan 0.000 0.499 217 V N 0.857 120.592 119.914 -0.298 0.000 2.332 217 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 217 V C 2.530 178.459 176.094 -0.276 0.000 1.055 217 V CA 2.230 64.302 62.300 -0.379 0.000 1.038 217 V CB -0.716 31.014 31.823 -0.156 0.000 0.651 217 V HN 0.429 nan 8.190 nan 0.000 0.450 218 Q N -0.221 119.494 119.800 -0.142 0.000 2.046 218 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 218 Q C 2.400 178.363 176.000 -0.062 0.000 0.975 218 Q CA 2.109 57.865 55.803 -0.079 0.000 0.836 218 Q CB -0.526 28.200 28.738 -0.020 0.000 0.896 218 Q HN 0.623 nan 8.270 nan 0.000 0.428 219 A N 1.015 123.821 122.820 -0.023 0.000 1.877 219 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 219 A C 2.204 179.800 177.584 0.019 0.000 1.186 219 A CA 1.690 53.781 52.037 0.091 0.000 0.620 219 A CB -0.635 18.503 19.000 0.232 0.000 0.822 219 A HN 0.344 nan 8.150 nan 0.000 0.443 220 R N -0.414 119.951 120.500 -0.224 0.000 2.083 220 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 220 R C 1.433 177.619 176.300 -0.191 0.000 1.137 220 R CA 2.006 57.923 56.100 -0.305 0.000 0.951 220 R CB -0.438 29.319 30.300 -0.904 0.000 0.851 220 R HN 0.457 nan 8.270 nan 0.000 0.434 221 D N 0.621 120.897 120.400 -0.206 0.000 2.117 221 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 221 D C 1.484 177.733 176.300 -0.084 0.000 0.987 221 D CA 1.167 55.083 54.000 -0.140 0.000 0.829 221 D CB -0.392 40.329 40.800 -0.132 0.000 0.961 221 D HN 0.266 nan 8.370 nan 0.000 0.460 222 D N 0.126 120.494 120.400 -0.055 0.000 2.144 222 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 222 D C 2.260 178.558 176.300 -0.003 0.000 0.984 222 D CA 0.389 54.381 54.000 -0.014 0.000 0.834 222 D CB -0.077 40.736 40.800 0.021 0.000 0.955 222 D HN 0.290 nan 8.370 nan 0.000 0.465 223 I N 0.316 120.860 120.570 -0.044 0.000 2.286 223 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 223 I C 2.343 178.420 176.117 -0.066 0.000 1.104 223 I CA 0.495 61.723 61.300 -0.119 0.000 1.397 223 I CB -0.013 37.806 38.000 -0.302 0.000 1.072 223 I HN -0.054 nan 8.210 nan 0.000 0.417 224 L N 1.257 122.447 121.223 -0.056 0.000 2.141 224 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 224 L C 1.818 178.663 176.870 -0.042 0.000 1.094 224 L CA 1.321 56.139 54.840 -0.037 0.000 0.763 224 L CB -0.656 41.364 42.059 -0.065 0.000 0.908 224 L HN 0.494 nan 8.230 nan 0.000 0.437 225 N N -0.578 118.092 118.700 -0.051 0.000 2.280 225 N HA 0.059 4.798 4.740 -0.002 0.000 0.192 225 N C 1.190 176.669 175.510 -0.051 0.000 1.109 225 N CA 0.717 53.737 53.050 -0.050 0.000 0.855 225 N CB 0.589 39.046 38.487 -0.051 0.000 0.974 225 N HN 0.193 nan 8.380 nan 0.000 0.482 226 G N -0.747 108.022 108.800 -0.052 0.000 2.199 226 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.254 226 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.254 226 G C 1.204 176.080 174.900 -0.040 0.000 0.982 226 G CA 0.495 45.559 45.100 -0.060 0.000 0.632 226 G HN 0.345 nan 8.290 nan 0.000 0.529 227 S N -0.646 115.041 115.700 -0.022 0.000 2.387 227 S HA -0.084 4.385 4.470 -0.002 0.000 0.230 227 S C 1.008 175.650 174.600 0.071 0.000 1.035 227 S CA 1.406 59.602 58.200 -0.007 0.000 1.014 227 S CB -0.167 63.016 63.200 -0.029 0.000 0.836 227 S HN 0.829 nan 8.310 nan 0.000 0.466 228 H N 1.912 120.951 119.070 -0.053 0.000 2.691 228 H HA 0.303 4.858 4.556 -0.002 0.000 0.281 228 H C -3.108 172.183 175.328 -0.062 0.000 1.121 228 H CA -2.834 53.196 56.048 -0.030 0.000 1.254 228 H CB 0.670 30.414 29.762 -0.029 0.000 1.390 228 H HN 0.085 nan 8.280 nan 0.000 0.491 229 P HA -0.029 nan 4.420 nan 0.000 0.271 229 P C -0.740 176.475 177.300 -0.142 0.000 1.226 229 P CA -0.066 62.937 63.100 -0.161 0.000 0.765 229 P CB 1.101 32.572 31.700 -0.381 0.000 0.835 230 V N 0.487 120.364 119.914 -0.062 0.000 3.102 230 V HA 0.777 4.896 4.120 -0.002 0.000 0.312 230 V C 0.121 176.315 176.094 0.166 0.000 1.135 230 V CA -1.106 61.199 62.300 0.008 0.000 1.022 230 V CB 1.683 33.506 31.823 -0.000 0.000 1.056 230 V HN 0.541 nan 8.190 nan 0.000 0.436 231 S N 1.467 117.231 115.700 0.107 0.000 2.608 231 S HA 0.310 4.779 4.470 -0.002 0.000 0.261 231 S C 0.739 175.270 174.600 -0.115 0.000 1.314 231 S CA 0.237 58.488 58.200 0.085 0.000 0.992 231 S CB 0.441 63.655 63.200 0.023 0.000 0.935 231 S HN 1.108 nan 8.310 nan 0.000 0.564 232 F N 1.228 120.820 119.950 -0.596 0.000 2.102 232 F HA -0.078 4.448 4.527 -0.002 0.000 0.298 232 F C 1.941 177.464 175.800 -0.462 0.000 1.105 232 F CA 1.912 59.304 58.000 -1.013 0.000 1.239 232 F CB -0.847 37.694 39.000 -0.765 0.000 0.991 232 F HN 0.668 nan 8.300 nan 0.000 0.474 233 D N 0.271 120.457 120.400 -0.357 0.000 2.097 233 D HA -0.160 4.479 4.640 -0.002 0.000 0.195 233 D C 2.265 178.368 176.300 -0.329 0.000 0.989 233 D CA 1.083 54.851 54.000 -0.387 0.000 0.827 233 D CB -0.099 40.572 40.800 -0.216 0.000 0.966 233 D HN 0.224 nan 8.370 nan 0.000 0.456 234 K N 0.737 121.010 120.400 -0.213 0.000 2.057 234 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 234 K C 2.067 178.632 176.600 -0.059 0.000 1.050 234 K CA 0.742 56.920 56.287 -0.181 0.000 0.935 234 K CB -0.411 32.069 32.500 -0.032 0.000 0.715 234 K HN 0.034 nan 8.250 nan 0.000 0.439 235 A N 0.945 123.776 122.820 0.017 0.000 1.908 235 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 235 A C 2.615 180.220 177.584 0.035 0.000 1.181 235 A CA 1.816 53.942 52.037 0.150 0.000 0.627 235 A CB -0.962 18.133 19.000 0.159 0.000 0.818 235 A HN 0.394 nan 8.150 nan 0.000 0.445 236 C N -1.070 118.096 119.300 -0.223 0.000 2.450 236 C HA -0.005 4.454 4.460 -0.002 0.000 0.279 236 C C 2.593 177.452 174.990 -0.219 0.000 1.335 236 C CA 0.976 59.839 59.018 -0.258 0.000 1.749 236 C CB -1.099 26.346 27.740 -0.492 0.000 1.963 236 C HN 0.798 nan 8.230 nan 0.000 0.501 237 E N 0.252 120.275 120.200 -0.294 0.000 2.072 237 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 237 E C 1.781 178.150 176.600 -0.384 0.000 0.985 237 E CA 1.245 57.396 56.400 -0.414 0.000 0.801 237 E CB -0.234 29.164 29.700 -0.502 0.000 0.750 237 E HN 0.673 nan 8.360 nan 0.000 0.452 238 F N 0.813 120.670 119.950 -0.154 0.000 2.134 238 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 238 F C 2.498 178.431 175.800 0.222 0.000 1.097 238 F CA 0.923 58.877 58.000 -0.077 0.000 1.264 238 F CB -0.299 38.562 39.000 -0.231 0.000 1.001 238 F HN 0.147 nan 8.300 nan 0.000 0.479 239 A N 0.299 123.320 122.820 0.335 0.000 1.978 239 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 239 A C 2.473 180.200 177.584 0.237 0.000 1.170 239 A CA 1.787 54.038 52.037 0.356 0.000 0.636 239 A CB -1.603 17.534 19.000 0.228 0.000 0.810 239 A HN 0.428 nan 8.150 nan 0.000 0.448 240 G N -1.594 107.227 108.800 0.035 0.000 2.418 240 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 240 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 240 G C 1.496 176.434 174.900 0.063 0.000 1.158 240 G CA 1.121 46.196 45.100 -0.041 0.000 0.771 240 G HN 0.640 nan 8.290 nan 0.000 0.545 241 Y N 0.104 120.528 120.300 0.208 0.000 2.242 241 Y HA -0.106 4.443 4.550 -0.003 0.000 0.291 241 Y C 3.128 179.182 175.900 0.256 0.000 1.137 241 Y CA 1.169 59.419 58.100 0.251 0.000 1.181 241 Y CB -0.031 38.661 38.460 0.386 0.000 0.989 241 Y HN 0.213 nan 8.280 nan 0.000 0.527 242 Q N -0.280 119.837 119.800 0.530 0.000 2.050 242 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 242 Q C 2.305 178.480 176.000 0.292 0.000 0.980 242 Q CA 1.929 57.978 55.803 0.410 0.000 0.840 242 Q CB -0.299 28.726 28.738 0.478 0.000 0.898 242 Q HN 0.526 nan 8.270 nan 0.000 0.424 243 C N 0.304 119.760 119.300 0.261 0.000 2.413 243 C HA -0.148 4.311 4.460 -0.002 0.000 0.276 243 C C 2.659 177.563 174.990 -0.142 0.000 1.248 243 C CA 1.116 60.149 59.018 0.025 0.000 1.742 243 C CB -0.883 26.607 27.740 -0.416 0.000 2.017 243 C HN 0.610 nan 8.230 nan 0.000 0.481 244 Q N 0.826 120.588 119.800 -0.063 0.000 2.084 244 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 244 Q C 1.841 177.901 176.000 0.100 0.000 0.978 244 Q CA 1.732 57.637 55.803 0.169 0.000 0.844 244 Q CB -0.358 28.549 28.738 0.281 0.000 0.898 244 Q HN 0.680 nan 8.270 nan 0.000 0.426 245 I N -0.163 120.420 120.570 0.022 0.000 2.202 245 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 245 I C 2.214 178.259 176.117 -0.119 0.000 1.091 245 I CA 1.452 62.703 61.300 -0.083 0.000 1.368 245 I CB -0.215 37.663 38.000 -0.204 0.000 1.058 245 I HN 0.300 nan 8.210 nan 0.000 0.410 246 Q N -0.500 119.164 119.800 -0.227 0.000 2.302 246 Q HA 0.019 4.357 4.340 -0.002 0.000 0.202 246 Q C 1.531 177.246 176.000 -0.476 0.000 0.936 246 Q CA 1.121 56.660 55.803 -0.441 0.000 0.886 246 Q CB 0.241 28.549 28.738 -0.717 0.000 0.986 246 Q HN 0.498 nan 8.270 nan 0.000 0.487 247 F N -0.605 119.438 119.950 0.155 0.000 2.746 247 F HA 0.355 4.880 4.527 -0.002 0.000 0.313 247 F C 1.147 177.077 175.800 0.217 0.000 1.095 247 F CA 0.012 58.128 58.000 0.193 0.000 1.224 247 F CB 1.044 40.125 39.000 0.136 0.000 1.060 247 F HN 0.053 nan 8.300 nan 0.000 0.584 248 G N 0.930 109.920 108.800 0.315 0.000 2.728 248 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.294 248 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.294 248 G C -2.895 172.241 174.900 0.393 0.000 1.342 248 G CA -1.549 43.720 45.100 0.282 0.000 0.866 248 G HN -0.078 nan 8.290 nan 0.000 0.534 249 P HA 0.022 nan 4.420 nan 0.000 0.264 249 P C 0.365 177.759 177.300 0.157 0.000 1.173 249 P CA 0.293 63.514 63.100 0.201 0.000 0.761 249 P CB 0.180 31.943 31.700 0.105 0.000 0.794 250 H N 4.008 122.897 119.070 -0.301 0.000 3.034 250 H HA 0.000 4.555 4.556 -0.002 0.000 0.324 250 H C -0.150 175.085 175.328 -0.154 0.000 1.015 250 H CA 0.599 56.349 56.048 -0.497 0.000 1.429 250 H CB 0.266 29.543 29.762 -0.809 0.000 1.429 250 H HN 0.299 nan 8.280 nan 0.000 0.585 251 N N 4.389 122.705 118.700 -0.640 0.000 2.524 251 N HA 0.003 4.742 4.740 -0.002 0.000 0.261 251 N C 0.146 175.082 175.510 -0.956 0.000 0.998 251 N CA -0.397 52.222 53.050 -0.719 0.000 0.915 251 N CB 1.089 39.129 38.487 -0.746 0.000 1.187 251 N HN 0.633 nan 8.380 nan 0.000 0.507 252 E N 1.760 121.575 120.200 -0.641 0.000 2.160 252 E HA -0.183 4.165 4.350 -0.002 0.000 0.195 252 E C 1.272 177.619 176.600 -0.422 0.000 0.991 252 E CA 1.550 57.673 56.400 -0.462 0.000 0.810 252 E CB 0.188 29.772 29.700 -0.194 0.000 0.742 252 E HN 0.673 nan 8.360 nan 0.000 0.466 253 Q N -0.044 119.517 119.800 -0.398 0.000 2.124 253 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 253 Q C 1.674 177.441 176.000 -0.388 0.000 0.977 253 Q CA 1.723 57.333 55.803 -0.323 0.000 0.850 253 Q CB -0.015 28.565 28.738 -0.263 0.000 0.901 253 Q HN 0.298 nan 8.270 nan 0.000 0.429 254 K N -1.055 118.980 120.400 -0.609 0.000 2.306 254 K HA 0.099 4.418 4.320 -0.002 0.000 0.200 254 K C 0.203 176.270 176.600 -0.889 0.000 1.083 254 K CA 0.242 56.124 56.287 -0.675 0.000 0.959 254 K CB 0.032 32.083 32.500 -0.748 0.000 0.994 254 K HN 0.179 nan 8.250 nan 0.000 0.492 255 H N 2.599 121.054 119.070 -1.025 0.000 3.198 255 H HA 0.176 4.730 4.556 -0.002 0.000 0.255 255 H C -0.809 173.713 175.328 -1.343 0.000 1.729 255 H CA -0.421 54.849 56.048 -1.296 0.000 1.495 255 H CB -0.133 28.965 29.762 -1.108 0.000 1.807 255 H HN 0.112 nan 8.280 nan 0.000 0.554 256 K N 1.937 121.949 120.400 -0.646 0.000 2.395 256 K HA 0.405 4.724 4.320 -0.002 0.000 0.245 256 K C -2.952 173.831 176.600 0.306 0.000 1.017 256 K CA -2.563 53.570 56.287 -0.256 0.000 0.852 256 K CB 0.999 33.432 32.500 -0.112 0.000 1.311 256 K HN 0.064 nan 8.250 nan 0.000 0.452 257 P HA -0.033 nan 4.420 nan 0.000 0.264 257 P C 0.410 177.859 177.300 0.248 0.000 1.193 257 P CA 1.153 64.474 63.100 0.368 0.000 0.763 257 P CB 0.373 32.209 31.700 0.226 0.000 0.810 258 G N 2.411 111.348 108.800 0.228 0.000 2.218 258 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.216 258 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.216 258 G C 0.641 175.648 174.900 0.178 0.000 0.994 258 G CA 0.040 45.234 45.100 0.158 0.000 0.637 258 G HN 0.512 nan 8.290 nan 0.000 0.505 259 F N 1.463 121.477 119.950 0.107 0.000 2.416 259 F HA 0.546 5.072 4.527 -0.002 0.000 0.296 259 F C 1.012 176.826 175.800 0.024 0.000 1.099 259 F CA 0.466 58.498 58.000 0.053 0.000 1.427 259 F CB 0.116 39.145 39.000 0.049 0.000 1.079 259 F HN 0.129 nan 8.300 nan 0.000 0.536 260 L N 0.506 121.730 121.223 0.001 0.000 2.334 260 L HA 0.357 4.696 4.340 -0.002 0.000 0.270 260 L C -0.499 176.373 176.870 0.003 0.000 1.018 260 L CA -1.081 53.692 54.840 -0.112 0.000 0.811 260 L CB 1.236 43.186 42.059 -0.181 0.000 1.271 260 L HN -0.205 nan 8.230 nan 0.000 0.443 261 E N 1.334 121.595 120.200 0.101 0.000 2.042 261 E HA 0.234 4.583 4.350 -0.002 0.000 0.260 261 E C 0.496 177.227 176.600 0.219 0.000 0.975 261 E CA -0.124 56.354 56.400 0.130 0.000 0.799 261 E CB 0.404 30.180 29.700 0.126 0.000 1.131 261 E HN 0.541 nan 8.360 nan 0.000 0.423 262 L N 3.171 124.489 121.223 0.158 0.000 2.270 262 L HA -0.253 4.086 4.340 -0.002 0.000 0.217 262 L C 1.685 178.674 176.870 0.200 0.000 1.107 262 L CA 1.342 56.293 54.840 0.185 0.000 0.772 262 L CB -0.313 41.818 42.059 0.119 0.000 0.902 262 L HN 0.482 nan 8.230 nan 0.000 0.439 263 K N -0.490 119.996 120.400 0.143 0.000 2.362 263 K HA -0.106 4.213 4.320 -0.002 0.000 0.200 263 K C 1.040 177.687 176.600 0.078 0.000 1.046 263 K CA 0.787 57.131 56.287 0.095 0.000 0.952 263 K CB -0.033 32.502 32.500 0.058 0.000 0.753 263 K HN 0.341 nan 8.250 nan 0.000 0.466 264 D N -0.618 119.854 120.400 0.120 0.000 2.350 264 D HA 0.037 4.675 4.640 -0.002 0.000 0.213 264 D C 0.673 176.834 176.300 -0.232 0.000 1.031 264 D CA 0.683 54.658 54.000 -0.042 0.000 0.861 264 D CB 0.322 41.093 40.800 -0.048 0.000 0.926 264 D HN 0.155 nan 8.370 nan 0.000 0.520 265 F N -0.170 119.822 119.950 0.070 0.000 2.767 265 F HA 0.305 4.830 4.527 -0.002 0.000 0.323 265 F C 0.524 176.389 175.800 0.108 0.000 1.091 265 F CA -0.008 58.047 58.000 0.093 0.000 1.192 265 F CB 1.134 40.191 39.000 0.094 0.000 1.056 265 F HN -0.289 nan 8.300 nan 0.000 0.571 266 L N -0.169 121.201 121.223 0.246 0.000 2.409 266 L HA 0.500 4.839 4.340 -0.002 0.000 0.262 266 L C -2.619 174.353 176.870 0.171 0.000 0.992 266 L CA -2.251 52.733 54.840 0.240 0.000 0.817 266 L CB 2.225 44.458 42.059 0.290 0.000 1.350 266 L HN -0.343 nan 8.230 nan 0.000 0.411 267 P HA 0.029 nan 4.420 nan 0.000 0.267 267 P C 0.193 177.480 177.300 -0.022 0.000 1.200 267 P CA -0.165 62.958 63.100 0.038 0.000 0.772 267 P CB 0.740 32.440 31.700 -0.000 0.000 0.855 268 K N 3.077 123.435 120.400 -0.070 0.000 2.089 268 K HA -0.242 4.077 4.320 -0.002 0.000 0.210 268 K C 1.561 178.089 176.600 -0.119 0.000 1.048 268 K CA 1.741 57.987 56.287 -0.069 0.000 0.926 268 K CB -0.104 32.354 32.500 -0.071 0.000 0.714 268 K HN 0.537 nan 8.250 nan 0.000 0.448 269 E N -0.326 119.713 120.200 -0.269 0.000 2.472 269 E HA -0.203 4.146 4.350 -0.002 0.000 0.200 269 E C 0.686 177.102 176.600 -0.307 0.000 1.046 269 E CA 1.186 57.383 56.400 -0.339 0.000 0.871 269 E CB -0.200 29.215 29.700 -0.475 0.000 0.806 269 E HN 0.637 nan 8.360 nan 0.000 0.533 270 Y N -0.124 120.174 120.300 -0.005 0.000 2.481 270 Y HA 0.329 4.878 4.550 -0.002 0.000 0.247 270 Y C 2.071 177.986 175.900 0.025 0.000 1.151 270 Y CA -0.606 57.483 58.100 -0.018 0.000 1.238 270 Y CB 0.349 38.932 38.460 0.205 0.000 1.179 270 Y HN -0.096 nan 8.280 nan 0.000 0.524 271 I N 0.516 121.172 120.570 0.143 0.000 2.315 271 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 271 I C 1.445 177.604 176.117 0.071 0.000 1.117 271 I CA 1.545 62.913 61.300 0.114 0.000 1.404 271 I CB -0.189 37.856 38.000 0.076 0.000 1.071 271 I HN 0.103 nan 8.210 nan 0.000 0.419 272 K N 0.891 121.308 120.400 0.029 0.000 2.569 272 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 272 K C 0.247 176.840 176.600 -0.012 0.000 1.026 272 K CA 0.161 56.453 56.287 0.007 0.000 1.093 272 K CB 0.048 32.542 32.500 -0.011 0.000 0.849 272 K HN 0.448 nan 8.250 nan 0.000 0.509 273 Q N 0.121 119.912 119.800 -0.015 0.000 2.333 273 Q HA 0.259 4.598 4.340 -0.002 0.000 0.266 273 Q C -0.451 175.592 176.000 0.072 0.000 1.053 273 Q CA -0.761 55.007 55.803 -0.058 0.000 0.890 273 Q CB 1.317 29.841 28.738 -0.356 0.000 1.337 273 Q HN -0.069 nan 8.270 nan 0.000 0.474 274 K N 0.997 121.461 120.400 0.107 0.000 3.000 274 K HA 0.073 4.392 4.320 -0.002 0.000 0.265 274 K C 0.832 177.571 176.600 0.231 0.000 1.260 274 K CA -0.023 56.349 56.287 0.141 0.000 1.209 274 K CB -0.274 32.289 32.500 0.105 0.000 1.484 274 K HN 0.743 nan 8.250 nan 0.000 0.283 275 G N 0.767 109.743 108.800 0.292 0.000 2.464 275 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 275 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 275 G C 1.257 176.137 174.900 -0.033 0.000 1.138 275 G CA 0.087 45.323 45.100 0.226 0.000 0.793 275 G HN 0.458 nan 8.290 nan 0.000 0.539 276 E N 0.257 120.427 120.200 -0.051 0.000 2.085 276 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 276 E C 2.421 178.854 176.600 -0.279 0.000 0.994 276 E CA 0.982 57.237 56.400 -0.242 0.000 0.801 276 E CB -0.102 29.524 29.700 -0.124 0.000 0.743 276 E HN 0.415 nan 8.360 nan 0.000 0.453 277 R N 0.496 120.965 120.500 -0.052 0.000 2.073 277 R HA -0.158 4.180 4.340 -0.002 0.000 0.234 277 R C 2.132 178.411 176.300 -0.037 0.000 1.134 277 R CA 1.886 58.006 56.100 0.033 0.000 0.952 277 R CB 0.017 30.351 30.300 0.056 0.000 0.850 277 R HN 0.036 nan 8.270 nan 0.000 0.433 278 K N 0.094 120.431 120.400 -0.104 0.000 2.097 278 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 278 K C 2.090 178.569 176.600 -0.202 0.000 1.049 278 K CA 1.461 57.645 56.287 -0.172 0.000 0.933 278 K CB -0.120 32.204 32.500 -0.294 0.000 0.717 278 K HN 0.254 nan 8.250 nan 0.000 0.442 279 I N 0.232 120.646 120.570 -0.261 0.000 2.226 279 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 279 I C 1.924 177.936 176.117 -0.175 0.000 1.100 279 I CA 1.523 62.654 61.300 -0.283 0.000 1.374 279 I CB -0.247 37.504 38.000 -0.415 0.000 1.057 279 I HN 0.105 nan 8.210 nan 0.000 0.413 280 F N 0.028 119.953 119.950 -0.042 0.000 2.407 280 F HA -0.144 4.382 4.527 -0.003 0.000 0.299 280 F C 2.523 178.174 175.800 -0.249 0.000 1.097 280 F CA 0.509 58.463 58.000 -0.076 0.000 1.422 280 F CB -0.188 38.821 39.000 0.016 0.000 1.067 280 F HN 0.010 nan 8.300 nan 0.000 0.539 281 M N -0.385 119.206 119.600 -0.015 0.000 2.200 281 M HA -0.107 4.372 4.480 -0.002 0.000 0.265 281 M C 2.550 178.781 176.300 -0.114 0.000 1.066 281 M CA 1.426 56.671 55.300 -0.092 0.000 1.127 281 M CB -0.452 32.101 32.600 -0.079 0.000 1.379 281 M HN 0.165 nan 8.290 nan 0.000 0.420 282 A N -0.751 121.999 122.820 -0.116 0.000 1.930 282 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 282 A C 1.886 179.426 177.584 -0.074 0.000 1.175 282 A CA 1.596 53.537 52.037 -0.160 0.000 0.627 282 A CB -1.205 17.652 19.000 -0.240 0.000 0.815 282 A HN 0.601 nan 8.150 nan 0.000 0.443 283 H N -0.582 118.421 119.070 -0.112 0.000 2.353 283 H HA -0.181 4.373 4.556 -0.002 0.000 0.300 283 H C 2.206 177.500 175.328 -0.056 0.000 1.090 283 H CA 1.689 57.728 56.048 -0.015 0.000 1.327 283 H CB 0.113 29.954 29.762 0.131 0.000 1.383 283 H HN 0.379 nan 8.280 nan 0.000 0.508 284 K N 0.983 121.256 120.400 -0.212 0.000 2.063 284 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 284 K C 1.821 178.375 176.600 -0.077 0.000 1.048 284 K CA 1.771 57.914 56.287 -0.240 0.000 0.928 284 K CB -0.263 32.068 32.500 -0.281 0.000 0.713 284 K HN 0.335 nan 8.250 nan 0.000 0.442 285 N N 0.145 118.808 118.700 -0.063 0.000 2.205 285 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 285 N C 1.591 177.117 175.510 0.026 0.000 1.015 285 N CA 1.478 54.509 53.050 -0.032 0.000 0.862 285 N CB -0.691 37.756 38.487 -0.066 0.000 0.986 285 N HN 0.282 nan 8.380 nan 0.000 0.429 286 C N 0.230 119.575 119.300 0.076 0.000 2.422 286 C HA 0.083 4.541 4.460 -0.002 0.000 0.286 286 C C 1.958 177.018 174.990 0.116 0.000 1.412 286 C CA 0.240 59.352 59.018 0.156 0.000 1.786 286 C CB -1.600 26.298 27.740 0.265 0.000 1.835 286 C HN 0.626 nan 8.230 nan 0.000 0.533 287 G N 1.311 110.154 108.800 0.072 0.000 2.622 287 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.307 287 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.307 287 G C 0.434 175.377 174.900 0.070 0.000 1.226 287 G CA 0.736 45.867 45.100 0.052 0.000 0.997 287 G HN 0.462 nan 8.290 nan 0.000 0.551 288 N N 1.134 119.870 118.700 0.060 0.000 2.320 288 N HA 0.169 4.907 4.740 -0.002 0.000 0.237 288 N C 0.981 176.533 175.510 0.069 0.000 1.129 288 N CA 0.115 53.203 53.050 0.063 0.000 0.854 288 N CB 0.159 38.671 38.487 0.041 0.000 1.083 288 N HN 0.605 nan 8.380 nan 0.000 0.504 289 M N 1.702 121.353 119.600 0.085 0.000 2.248 289 M HA -0.066 4.413 4.480 -0.002 0.000 0.343 289 M C 0.702 177.043 176.300 0.069 0.000 1.243 289 M CA 0.324 55.671 55.300 0.079 0.000 1.025 289 M CB 0.522 33.190 32.600 0.113 0.000 1.759 289 M HN 0.150 nan 8.290 nan 0.000 0.452 290 S N 2.902 118.625 115.700 0.038 0.000 2.603 290 S HA 0.073 4.541 4.470 -0.002 0.000 0.268 290 S C 0.793 175.397 174.600 0.005 0.000 1.317 290 S CA -0.144 58.069 58.200 0.023 0.000 1.012 290 S CB 1.268 64.472 63.200 0.006 0.000 0.926 290 S HN 0.919 nan 8.310 nan 0.000 0.539 291 E N 0.485 120.679 120.200 -0.010 0.000 2.085 291 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 291 E C 1.497 178.036 176.600 -0.102 0.000 0.994 291 E CA 1.290 57.658 56.400 -0.054 0.000 0.801 291 E CB -0.130 29.534 29.700 -0.059 0.000 0.743 291 E HN 0.722 nan 8.360 nan 0.000 0.453 292 I N 1.645 122.170 120.570 -0.075 0.000 2.179 292 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 292 I C 2.209 178.275 176.117 -0.086 0.000 1.088 292 I CA 1.425 62.674 61.300 -0.084 0.000 1.357 292 I CB -1.293 36.677 38.000 -0.051 0.000 1.051 292 I HN 0.232 nan 8.210 nan 0.000 0.409 293 E N 0.966 121.130 120.200 -0.060 0.000 2.085 293 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 293 E C 2.326 178.863 176.600 -0.105 0.000 0.994 293 E CA 1.480 57.844 56.400 -0.060 0.000 0.801 293 E CB -0.153 29.530 29.700 -0.027 0.000 0.743 293 E HN 0.498 nan 8.360 nan 0.000 0.453 294 A N 1.767 124.529 122.820 -0.098 0.000 1.877 294 A HA -0.246 4.073 4.320 -0.002 0.000 0.216 294 A C 1.983 179.439 177.584 -0.214 0.000 1.186 294 A CA 1.630 53.586 52.037 -0.135 0.000 0.620 294 A CB -0.351 18.642 19.000 -0.012 0.000 0.822 294 A HN 0.056 nan 8.150 nan 0.000 0.443 295 K N -0.508 119.741 120.400 -0.253 0.000 2.063 295 K HA -0.100 4.219 4.320 -0.002 0.000 0.208 295 K C 1.892 178.452 176.600 -0.065 0.000 1.048 295 K CA 1.468 57.575 56.287 -0.300 0.000 0.928 295 K CB -0.432 31.834 32.500 -0.389 0.000 0.713 295 K HN 0.307 nan 8.250 nan 0.000 0.442 296 V N 1.582 121.444 119.914 -0.086 0.000 2.295 296 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 296 V C 2.325 178.378 176.094 -0.068 0.000 1.049 296 V CA 1.612 63.883 62.300 -0.048 0.000 1.024 296 V CB -0.421 31.368 31.823 -0.056 0.000 0.648 296 V HN 0.284 nan 8.190 nan 0.000 0.447 297 R N -1.073 119.310 120.500 -0.195 0.000 2.096 297 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 297 R C 2.142 178.274 176.300 -0.281 0.000 1.127 297 R CA 1.825 57.718 56.100 -0.344 0.000 0.968 297 R CB -0.908 28.936 30.300 -0.760 0.000 0.861 297 R HN 0.669 nan 8.270 nan 0.000 0.440 298 Y N 1.048 121.167 120.300 -0.302 0.000 2.133 298 Y HA -0.227 4.322 4.550 -0.002 0.000 0.287 298 Y C 2.372 178.424 175.900 0.254 0.000 1.134 298 Y CA 1.435 59.612 58.100 0.128 0.000 1.133 298 Y CB -0.063 38.591 38.460 0.322 0.000 0.987 298 Y HN -0.251 nan 8.280 nan 0.000 0.502 299 V N 0.742 120.912 119.914 0.426 0.000 2.343 299 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 299 V C 2.139 178.299 176.094 0.111 0.000 1.051 299 V CA 2.231 64.698 62.300 0.280 0.000 1.036 299 V CB -0.546 31.386 31.823 0.181 0.000 0.654 299 V HN 0.353 nan 8.190 nan 0.000 0.451 300 K N -0.478 119.955 120.400 0.055 0.000 2.097 300 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 300 K C 2.090 178.695 176.600 0.008 0.000 1.050 300 K CA 1.255 57.538 56.287 -0.007 0.000 0.938 300 K CB -0.323 32.163 32.500 -0.024 0.000 0.718 300 K HN 0.279 nan 8.250 nan 0.000 0.442 301 L N 1.073 122.329 121.223 0.055 0.000 2.056 301 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 301 L C 2.188 179.188 176.870 0.215 0.000 1.078 301 L CA 1.686 56.557 54.840 0.051 0.000 0.749 301 L CB -0.629 41.369 42.059 -0.101 0.000 0.901 301 L HN 0.090 nan 8.230 nan 0.000 0.433 302 A N -0.390 122.655 122.820 0.376 0.000 1.877 302 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 302 A C 2.420 180.068 177.584 0.107 0.000 1.186 302 A CA 1.771 54.051 52.037 0.404 0.000 0.620 302 A CB -0.557 18.610 19.000 0.279 0.000 0.822 302 A HN 0.491 nan 8.150 nan 0.000 0.443 303 R N 0.200 120.515 120.500 -0.309 0.000 2.189 303 R HA -0.082 4.256 4.340 -0.002 0.000 0.223 303 R C 2.360 178.508 176.300 -0.253 0.000 1.092 303 R CA 1.353 56.986 56.100 -0.779 0.000 0.989 303 R CB -0.267 29.672 30.300 -0.602 0.000 0.876 303 R HN 0.721 nan 8.270 nan 0.000 0.457 304 S N 0.235 115.900 115.700 -0.059 0.000 2.489 304 S HA 0.038 4.507 4.470 -0.002 0.000 0.228 304 S C 0.915 175.566 174.600 0.085 0.000 0.995 304 S CA 0.075 58.281 58.200 0.011 0.000 0.934 304 S CB -0.122 63.084 63.200 0.010 0.000 0.771 304 S HN 0.094 nan 8.310 nan 0.000 0.522 305 L N 2.030 123.359 121.223 0.176 0.000 2.426 305 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 305 L C 1.771 178.796 176.870 0.257 0.000 1.169 305 L CA -0.382 54.603 54.840 0.243 0.000 0.836 305 L CB 0.549 42.831 42.059 0.373 0.000 1.112 305 L HN 0.173 nan 8.230 nan 0.000 0.465 306 K N 0.922 121.443 120.400 0.202 0.000 2.209 306 K HA -0.152 4.166 4.320 -0.002 0.000 0.204 306 K C 1.582 178.324 176.600 0.237 0.000 1.048 306 K CA 1.797 58.191 56.287 0.178 0.000 0.940 306 K CB 0.099 32.679 32.500 0.134 0.000 0.729 306 K HN 0.889 nan 8.250 nan 0.000 0.451 307 T N -2.036 112.720 114.554 0.337 0.000 3.113 307 T HA -0.088 4.261 4.350 -0.002 0.000 0.256 307 T C 0.619 175.485 174.700 0.277 0.000 1.131 307 T CA -0.260 62.110 62.100 0.449 0.000 1.074 307 T CB -0.408 68.755 68.868 0.491 0.000 0.944 307 T HN 0.188 nan 8.240 nan 0.000 0.516 308 Y N 2.601 122.938 120.300 0.063 0.000 2.620 308 Y HA 0.358 4.907 4.550 -0.001 0.000 0.330 308 Y C 1.498 177.292 175.900 -0.176 0.000 1.186 308 Y CA 0.583 58.513 58.100 -0.284 0.000 1.467 308 Y CB -0.167 38.241 38.460 -0.087 0.000 1.262 308 Y HN 0.395 nan 8.280 nan 0.000 0.550 309 G N 3.391 111.554 108.800 -1.062 0.000 2.189 309 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.267 309 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.267 309 G C -0.343 174.367 174.900 -0.317 0.000 0.975 309 G CA 0.259 44.961 45.100 -0.663 0.000 0.644 309 G HN 0.715 nan 8.290 nan 0.000 0.537 310 V N 1.243 121.009 119.914 -0.248 0.000 2.546 310 V HA 0.522 4.641 4.120 -0.002 0.000 0.284 310 V C 0.887 176.790 176.094 -0.318 0.000 1.050 310 V CA -0.019 62.121 62.300 -0.268 0.000 0.981 310 V CB 1.742 33.362 31.823 -0.337 0.000 0.990 310 V HN 0.300 nan 8.190 nan 0.000 0.474 311 S N 5.216 120.719 115.700 -0.328 0.000 2.422 311 S HA 0.517 4.986 4.470 -0.002 0.000 0.283 311 S C -0.543 173.765 174.600 -0.486 0.000 1.163 311 S CA -0.074 57.938 58.200 -0.315 0.000 1.054 311 S CB -0.252 62.852 63.200 -0.160 0.000 0.967 311 S HN 0.444 nan 8.310 nan 0.000 0.499 312 F N 2.362 122.121 119.950 -0.318 0.000 2.492 312 F HA 0.638 5.164 4.527 -0.002 0.000 0.327 312 F C -0.307 175.167 175.800 -0.543 0.000 1.079 312 F CA -0.907 56.952 58.000 -0.235 0.000 0.967 312 F CB 1.307 40.248 39.000 -0.098 0.000 1.169 312 F HN 0.395 nan 8.300 nan 0.000 0.472 313 F N 2.838 122.920 119.950 0.220 0.000 2.539 313 F HA 0.416 4.942 4.527 -0.002 0.000 0.318 313 F C -0.764 175.114 175.800 0.130 0.000 1.135 313 F CA -0.947 57.119 58.000 0.111 0.000 0.915 313 F CB 1.640 40.655 39.000 0.025 0.000 1.176 313 F HN 0.099 nan 8.300 nan 0.000 0.440 314 L N 6.110 127.467 121.223 0.223 0.000 2.295 314 L HA 0.613 4.952 4.340 -0.002 0.000 0.288 314 L C -0.306 176.660 176.870 0.159 0.000 1.079 314 L CA -0.273 54.660 54.840 0.154 0.000 0.830 314 L CB 0.022 42.128 42.059 0.078 0.000 1.200 314 L HN 0.456 nan 8.230 nan 0.000 0.438 315 V N 2.333 122.347 119.914 0.167 0.000 3.284 315 V HA 0.702 4.820 4.120 -0.002 0.000 0.309 315 V C -0.414 175.746 176.094 0.111 0.000 1.190 315 V CA -1.086 61.297 62.300 0.137 0.000 1.038 315 V CB 1.753 33.670 31.823 0.157 0.000 1.198 315 V HN 0.646 nan 8.190 nan 0.000 0.465 316 K N 0.604 121.056 120.400 0.087 0.000 2.426 316 K HA 0.593 4.912 4.320 -0.002 0.000 0.254 316 K C -1.125 175.516 176.600 0.067 0.000 0.936 316 K CA -0.388 55.942 56.287 0.072 0.000 0.801 316 K CB 2.232 34.762 32.500 0.050 0.000 1.139 316 K HN 0.798 nan 8.250 nan 0.000 0.424 317 E N 1.945 122.195 120.200 0.084 0.000 2.195 317 E HA 0.216 4.565 4.350 -0.002 0.000 0.271 317 E C -0.974 175.668 176.600 0.070 0.000 0.923 317 E CA -1.050 55.403 56.400 0.087 0.000 0.790 317 E CB 1.924 31.719 29.700 0.158 0.000 1.155 317 E HN 0.133 nan 8.360 nan 0.000 0.402 318 K N 4.053 124.487 120.400 0.057 0.000 2.185 318 K HA 0.409 4.728 4.320 -0.002 0.000 0.269 318 K C -0.773 175.866 176.600 0.066 0.000 0.987 318 K CA -0.256 56.061 56.287 0.050 0.000 0.865 318 K CB 0.600 33.120 32.500 0.033 0.000 1.090 318 K HN 0.588 nan 8.250 nan 0.000 0.450 319 M N 1.076 120.713 119.600 0.062 0.000 2.843 319 M HA 0.415 4.894 4.480 -0.002 0.000 0.273 319 M C 0.309 176.641 176.300 0.052 0.000 1.286 319 M CA -1.159 54.181 55.300 0.068 0.000 0.807 319 M CB 0.850 33.501 32.600 0.085 0.000 1.684 319 M HN 0.530 nan 8.290 nan 0.000 0.458 320 K N 0.529 120.960 120.400 0.053 0.000 2.406 320 K HA -0.251 4.068 4.320 -0.002 0.000 0.099 320 K C 0.841 177.461 176.600 0.033 0.000 0.928 320 K CA 2.529 58.841 56.287 0.042 0.000 0.722 320 K CB -0.879 31.645 32.500 0.040 0.000 0.387 320 K HN 1.064 nan 8.250 nan 0.000 1.052 321 G N 1.443 110.261 108.800 0.029 0.000 3.882 321 G HA2 0.194 4.153 3.960 -0.002 0.000 0.283 321 G HA3 0.194 4.153 3.960 -0.002 0.000 0.283 321 G C -0.778 174.135 174.900 0.023 0.000 1.283 321 G CA -0.099 45.015 45.100 0.024 0.000 1.402 321 G HN 0.188 nan 8.290 nan 0.000 0.618 322 K N 0.351 120.766 120.400 0.026 0.000 2.426 322 K HA 0.263 4.582 4.320 -0.002 0.000 0.254 322 K C -0.004 176.611 176.600 0.024 0.000 0.936 322 K CA -0.879 55.423 56.287 0.025 0.000 0.801 322 K CB 1.739 34.256 32.500 0.029 0.000 1.139 322 K HN -0.081 nan 8.250 nan 0.000 0.424 323 N N 1.625 120.336 118.700 0.020 0.000 2.290 323 N HA -0.038 4.701 4.740 -0.002 0.000 0.179 323 N C -0.261 175.260 175.510 0.018 0.000 1.016 323 N CA 0.922 53.983 53.050 0.018 0.000 0.871 323 N CB 0.338 38.834 38.487 0.014 0.000 0.987 323 N HN 0.377 nan 8.380 nan 0.000 0.431 324 K N 1.321 121.732 120.400 0.019 0.000 2.205 324 K HA 0.268 4.587 4.320 -0.002 0.000 0.279 324 K C 0.137 176.752 176.600 0.025 0.000 1.027 324 K CA -0.387 55.911 56.287 0.019 0.000 0.932 324 K CB 1.444 33.954 32.500 0.017 0.000 1.032 324 K HN -0.015 nan 8.250 nan 0.000 0.466 325 L N 2.279 123.518 121.223 0.026 0.000 2.499 325 L HA 0.033 4.372 4.340 -0.002 0.000 0.281 325 L C -0.009 176.884 176.870 0.037 0.000 1.234 325 L CA -0.214 54.646 54.840 0.033 0.000 0.839 325 L CB 0.310 42.388 42.059 0.031 0.000 1.104 325 L HN 0.277 nan 8.230 nan 0.000 0.500 326 V N 3.192 123.135 119.914 0.049 0.000 2.417 326 V HA 0.305 4.424 4.120 -0.002 0.000 0.291 326 V C -2.132 174.000 176.094 0.062 0.000 1.024 326 V CA -1.797 60.535 62.300 0.052 0.000 0.861 326 V CB 1.580 33.439 31.823 0.060 0.000 0.985 326 V HN 0.613 nan 8.190 nan 0.000 0.436 327 P HA 0.423 nan 4.420 nan 0.000 0.271 327 P C -0.716 176.629 177.300 0.076 0.000 1.216 327 P CA -0.311 62.823 63.100 0.057 0.000 0.776 327 P CB 0.577 32.297 31.700 0.032 0.000 0.881 328 R N 2.370 122.932 120.500 0.103 0.000 2.626 328 R HA 0.494 4.833 4.340 -0.002 0.000 0.274 328 R C -1.558 174.837 176.300 0.160 0.000 1.031 328 R CA -0.598 55.581 56.100 0.132 0.000 0.898 328 R CB 0.918 31.327 30.300 0.183 0.000 1.222 328 R HN 0.331 nan 8.270 nan 0.000 0.455 329 L N 4.291 125.605 121.223 0.152 0.000 2.265 329 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 329 L C -0.555 176.541 176.870 0.378 0.000 1.058 329 L CA -0.820 54.149 54.840 0.215 0.000 0.809 329 L CB 1.172 43.243 42.059 0.021 0.000 1.179 329 L HN 0.453 nan 8.230 nan 0.000 0.429 330 L N 3.890 125.379 121.223 0.444 0.000 2.280 330 L HA 0.655 4.993 4.340 -0.002 0.000 0.287 330 L C 0.224 177.321 176.870 0.378 0.000 1.023 330 L CA 0.122 55.211 54.840 0.414 0.000 0.819 330 L CB 1.229 43.508 42.059 0.367 0.000 1.212 330 L HN 0.487 nan 8.230 nan 0.000 0.420 331 G N 6.028 114.932 108.800 0.174 0.000 2.400 331 G HA2 0.642 4.601 3.960 -0.002 0.000 0.333 331 G HA3 0.642 4.601 3.960 -0.002 0.000 0.333 331 G C -1.033 173.795 174.900 -0.121 0.000 1.143 331 G CA -0.479 44.396 45.100 -0.374 0.000 0.914 331 G HN 0.446 nan 8.290 nan 0.000 0.480 332 I N 1.968 122.459 120.570 -0.131 0.000 2.447 332 I HA 0.383 4.552 4.170 -0.002 0.000 0.287 332 I C 0.435 176.577 176.117 0.042 0.000 1.023 332 I CA -0.585 60.736 61.300 0.034 0.000 1.083 332 I CB 1.082 39.156 38.000 0.123 0.000 1.245 332 I HN 0.646 nan 8.210 nan 0.000 0.434 333 T N 1.792 116.330 114.554 -0.025 0.000 2.883 333 T HA 0.451 4.800 4.350 -0.002 0.000 0.284 333 T C 0.844 175.197 174.700 -0.579 0.000 1.041 333 T CA -0.784 61.196 62.100 -0.201 0.000 1.007 333 T CB 2.005 70.769 68.868 -0.174 0.000 1.220 333 T HN 0.679 nan 8.240 nan 0.000 0.552 334 K N -0.278 119.595 120.400 -0.879 0.000 2.555 334 K HA 0.113 4.432 4.320 -0.002 0.000 0.193 334 K C 0.997 177.359 176.600 -0.397 0.000 1.032 334 K CA 0.926 56.601 56.287 -1.019 0.000 1.004 334 K CB -0.028 32.036 32.500 -0.726 0.000 0.804 334 K HN 0.720 nan 8.250 nan 0.000 0.496 335 E N 0.033 120.087 120.200 -0.245 0.000 2.474 335 E HA 0.095 4.444 4.350 -0.002 0.000 0.215 335 E C 0.272 176.853 176.600 -0.032 0.000 0.867 335 E CA 0.092 56.428 56.400 -0.106 0.000 1.135 335 E CB 0.987 30.638 29.700 -0.083 0.000 1.147 335 E HN 0.532 nan 8.360 nan 0.000 0.534 336 C N -1.920 117.367 119.300 -0.021 0.000 3.295 336 C HA 0.704 5.162 4.460 -0.002 0.000 0.341 336 C C -0.918 174.135 174.990 0.104 0.000 1.418 336 C CA -1.011 58.047 59.018 0.066 0.000 1.240 336 C CB 0.876 28.645 27.740 0.048 0.000 1.562 336 C HN -0.082 nan 8.230 nan 0.000 0.457 337 V N 2.382 122.427 119.914 0.218 0.000 2.513 337 V HA 0.759 4.877 4.120 -0.002 0.000 0.299 337 V C 0.098 176.333 176.094 0.235 0.000 1.035 337 V CA -0.170 62.297 62.300 0.279 0.000 0.889 337 V CB 1.525 33.634 31.823 0.477 0.000 0.988 337 V HN 1.065 nan 8.190 nan 0.000 0.440 338 M N 3.760 123.450 119.600 0.149 0.000 2.457 338 M HA 0.714 5.193 4.480 -0.002 0.000 0.300 338 M C -0.963 175.398 176.300 0.101 0.000 1.141 338 M CA -0.758 54.570 55.300 0.047 0.000 0.901 338 M CB 2.418 35.047 32.600 0.049 0.000 1.687 338 M HN 0.346 nan 8.290 nan 0.000 0.449 339 R N 2.117 122.598 120.500 -0.032 0.000 2.229 339 R HA 0.707 5.045 4.340 -0.002 0.000 0.328 339 R C -1.255 175.089 176.300 0.074 0.000 1.009 339 R CA -0.622 55.509 56.100 0.052 0.000 0.864 339 R CB 1.882 32.143 30.300 -0.065 0.000 1.085 339 R HN 0.631 nan 8.270 nan 0.000 0.453 340 V N 2.669 122.675 119.914 0.155 0.000 2.555 340 V HA 0.097 4.216 4.120 -0.002 0.000 0.302 340 V C 0.052 176.188 176.094 0.070 0.000 1.038 340 V CA -0.898 61.471 62.300 0.115 0.000 0.887 340 V CB 1.972 33.890 31.823 0.158 0.000 0.991 340 V HN 0.709 nan 8.190 nan 0.000 0.434 341 D N 3.167 123.592 120.400 0.042 0.000 2.417 341 D HA -0.026 4.613 4.640 -0.002 0.000 0.250 341 D C 1.022 177.332 176.300 0.016 0.000 1.166 341 D CA 0.195 54.217 54.000 0.035 0.000 0.881 341 D CB 1.216 42.035 40.800 0.031 0.000 1.164 341 D HN 0.795 nan 8.370 nan 0.000 0.467 342 E N 3.931 124.142 120.200 0.019 0.000 2.268 342 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 342 E C 1.294 177.891 176.600 -0.006 0.000 0.995 342 E CA 0.799 57.195 56.400 -0.007 0.000 0.836 342 E CB 0.312 30.013 29.700 0.002 0.000 0.763 342 E HN 0.487 nan 8.360 nan 0.000 0.491 343 K N -0.154 120.261 120.400 0.024 0.000 2.108 343 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 343 K C 2.224 178.892 176.600 0.113 0.000 1.036 343 K CA 1.462 57.784 56.287 0.058 0.000 0.965 343 K CB -0.070 32.458 32.500 0.046 0.000 0.804 343 K HN 0.111 nan 8.250 nan 0.000 0.454 344 T N -1.564 113.035 114.554 0.076 0.000 3.043 344 T HA 0.098 4.447 4.350 -0.002 0.000 0.263 344 T C 0.359 175.098 174.700 0.064 0.000 1.094 344 T CA 0.547 62.693 62.100 0.077 0.000 1.127 344 T CB 0.040 68.937 68.868 0.048 0.000 0.905 344 T HN 0.189 nan 8.240 nan 0.000 0.490 345 K N 0.634 121.055 120.400 0.035 0.000 3.291 345 K HA -0.094 4.225 4.320 -0.002 0.000 0.290 345 K C -0.589 176.021 176.600 0.017 0.000 1.235 345 K CA 0.632 56.916 56.287 -0.004 0.000 0.848 345 K CB -1.730 30.767 32.500 -0.005 0.000 1.295 345 K HN 0.535 nan 8.250 nan 0.000 0.497 346 E N 0.041 120.258 120.200 0.028 0.000 2.266 346 E HA 0.270 4.618 4.350 -0.002 0.000 0.277 346 E C 0.005 176.626 176.600 0.035 0.000 1.018 346 E CA -0.765 55.655 56.400 0.033 0.000 0.840 346 E CB 1.326 31.041 29.700 0.024 0.000 1.082 346 E HN -0.025 nan 8.360 nan 0.000 0.395 347 V N 4.670 124.607 119.914 0.038 0.000 2.521 347 V HA -0.000 4.118 4.120 -0.002 0.000 0.286 347 V C 1.585 177.671 176.094 -0.014 0.000 1.034 347 V CA 0.360 62.676 62.300 0.026 0.000 1.045 347 V CB -0.017 31.819 31.823 0.022 0.000 0.974 347 V HN 0.610 nan 8.190 nan 0.000 0.480 348 I N 1.611 122.160 120.570 -0.035 0.000 3.339 348 I HA 0.361 4.530 4.170 -0.002 0.000 0.285 348 I C 0.664 176.701 176.117 -0.133 0.000 1.201 348 I CA 0.423 61.688 61.300 -0.059 0.000 1.434 348 I CB 0.432 38.413 38.000 -0.032 0.000 1.152 348 I HN 0.647 nan 8.210 nan 0.000 0.443 349 Q N 1.399 121.068 119.800 -0.217 0.000 2.391 349 Q HA 0.429 4.768 4.340 -0.002 0.000 0.279 349 Q C -1.546 174.142 176.000 -0.520 0.000 1.028 349 Q CA -0.620 54.934 55.803 -0.415 0.000 0.836 349 Q CB 2.850 31.237 28.738 -0.585 0.000 1.414 349 Q HN 0.345 nan 8.270 nan 0.000 0.397 350 E N 2.882 122.736 120.200 -0.576 0.000 2.308 350 E HA 0.419 4.768 4.350 -0.002 0.000 0.275 350 E C -1.723 174.619 176.600 -0.431 0.000 0.890 350 E CA -0.603 55.548 56.400 -0.414 0.000 0.754 350 E CB 1.369 30.961 29.700 -0.180 0.000 1.207 350 E HN 0.500 nan 8.360 nan 0.000 0.426 351 W N 2.592 123.882 121.300 -0.016 0.000 2.600 351 W HA 0.294 4.953 4.660 -0.002 0.000 0.325 351 W C 0.116 176.650 176.519 0.025 0.000 1.034 351 W CA -0.882 56.451 57.345 -0.020 0.000 1.226 351 W CB 1.908 31.374 29.460 0.010 0.000 1.379 351 W HN 0.445 nan 8.180 nan 0.000 0.466 352 S N 2.487 118.305 115.700 0.197 0.000 2.562 352 S HA 0.114 4.583 4.470 -0.002 0.000 0.281 352 S C 1.286 176.002 174.600 0.193 0.000 1.333 352 S CA -0.250 58.026 58.200 0.126 0.000 1.052 352 S CB 0.695 63.922 63.200 0.043 0.000 0.884 352 S HN 0.465 nan 8.310 nan 0.000 0.506 353 L N 3.621 124.930 121.223 0.145 0.000 2.191 353 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 353 L C 2.776 179.736 176.870 0.150 0.000 1.103 353 L CA 1.551 56.482 54.840 0.151 0.000 0.769 353 L CB -1.133 40.981 42.059 0.092 0.000 0.908 353 L HN 0.917 nan 8.230 nan 0.000 0.438 354 T N -4.310 110.313 114.554 0.116 0.000 3.007 354 T HA -0.142 4.206 4.350 -0.002 0.000 0.270 354 T C 1.281 176.064 174.700 0.138 0.000 1.107 354 T CA 1.212 63.375 62.100 0.106 0.000 1.118 354 T CB -0.488 68.419 68.868 0.064 0.000 0.889 354 T HN 0.401 nan 8.240 nan 0.000 0.506 355 N N 0.053 118.865 118.700 0.186 0.000 2.336 355 N HA 0.320 5.059 4.740 -0.002 0.000 0.189 355 N C -0.341 175.431 175.510 0.436 0.000 1.113 355 N CA -0.232 52.974 53.050 0.260 0.000 0.858 355 N CB 0.142 38.736 38.487 0.179 0.000 0.970 355 N HN 0.443 nan 8.380 nan 0.000 0.471 356 I N 1.306 122.087 120.570 0.351 0.000 2.352 356 I HA 0.012 4.181 4.170 -0.002 0.000 0.290 356 I C 1.350 177.595 176.117 0.213 0.000 1.036 356 I CA -0.062 61.403 61.300 0.274 0.000 1.336 356 I CB 1.473 39.599 38.000 0.210 0.000 1.407 356 I HN 0.074 nan 8.210 nan 0.000 0.497 357 K N 7.668 128.152 120.400 0.140 0.000 2.044 357 K HA 0.101 4.420 4.320 -0.002 0.000 0.204 357 K C 0.440 177.080 176.600 0.067 0.000 1.045 357 K CA 0.760 57.107 56.287 0.101 0.000 0.951 357 K CB 0.497 33.037 32.500 0.066 0.000 0.738 357 K HN 0.738 nan 8.250 nan 0.000 0.443 358 R N -1.681 118.831 120.500 0.019 0.000 2.741 358 R HA 0.351 4.690 4.340 -0.002 0.000 0.274 358 R C -1.887 174.396 176.300 -0.029 0.000 1.029 358 R CA -1.129 54.902 56.100 -0.114 0.000 0.880 358 R CB 0.515 30.632 30.300 -0.306 0.000 1.264 358 R HN 0.175 nan 8.270 nan 0.000 0.465 359 W N -0.786 120.349 121.300 -0.274 0.000 3.075 359 W HA 0.874 5.533 4.660 -0.002 0.000 0.334 359 W C -1.945 174.331 176.519 -0.404 0.000 1.243 359 W CA -0.910 56.183 57.345 -0.420 0.000 1.170 359 W CB 1.462 30.730 29.460 -0.320 0.000 1.452 359 W HN 0.881 nan 8.180 nan 0.000 0.572 360 A N 1.213 123.806 122.820 -0.379 0.000 2.547 360 A HA 0.932 5.251 4.320 -0.002 0.000 0.297 360 A C -1.571 175.858 177.584 -0.259 0.000 1.056 360 A CA -0.496 51.356 52.037 -0.309 0.000 0.688 360 A CB 1.173 19.970 19.000 -0.339 0.000 1.282 360 A HN 1.784 nan 8.150 nan 0.000 0.400 361 A N 0.931 123.711 122.820 -0.067 0.000 2.386 361 A HA 0.917 5.236 4.320 -0.002 0.000 0.311 361 A C 0.021 177.602 177.584 -0.005 0.000 1.068 361 A CA 0.160 52.218 52.037 0.036 0.000 0.743 361 A CB 1.299 20.410 19.000 0.185 0.000 1.258 361 A HN 2.279 nan 8.150 nan 0.000 0.429 362 S N 1.475 117.175 115.700 -0.000 0.000 2.709 362 S HA 0.771 5.239 4.470 -0.002 0.000 0.302 362 S C -2.194 172.410 174.600 0.007 0.000 1.127 362 S CA -1.082 57.110 58.200 -0.012 0.000 0.905 362 S CB 1.632 64.814 63.200 -0.030 0.000 1.151 362 S HN 0.425 nan 8.310 nan 0.000 0.510 363 P HA 0.050 nan 4.420 nan 0.000 0.228 363 P C 0.107 177.413 177.300 0.010 0.000 1.151 363 P CA 0.951 64.055 63.100 0.006 0.000 0.770 363 P CB -0.103 31.597 31.700 0.001 0.000 0.786 364 K N -0.435 119.970 120.400 0.007 0.000 2.564 364 K HA 0.241 4.559 4.320 -0.002 0.000 0.201 364 K C 0.278 176.885 176.600 0.012 0.000 1.086 364 K CA -0.118 56.176 56.287 0.010 0.000 1.062 364 K CB 0.914 33.416 32.500 0.004 0.000 0.849 364 K HN 0.132 nan 8.250 nan 0.000 0.529 365 S N -0.417 115.295 115.700 0.020 0.000 2.615 365 S HA 0.622 5.091 4.470 -0.002 0.000 0.268 365 S C -1.862 172.788 174.600 0.083 0.000 1.146 365 S CA -0.946 57.269 58.200 0.026 0.000 0.818 365 S CB 1.348 64.534 63.200 -0.023 0.000 1.111 365 S HN 0.105 nan 8.310 nan 0.000 0.465 366 F N 0.649 120.542 119.950 -0.095 0.000 2.596 366 F HA 0.729 5.255 4.527 -0.002 0.000 0.311 366 F C -1.145 174.578 175.800 -0.128 0.000 1.116 366 F CA 0.123 58.066 58.000 -0.095 0.000 0.957 366 F CB 2.217 41.156 39.000 -0.102 0.000 1.250 366 F HN 0.848 nan 8.300 nan 0.000 0.444 367 T N 6.391 120.382 114.554 -0.938 0.000 2.893 367 T HA 0.641 4.990 4.350 -0.002 0.000 0.293 367 T C -1.136 173.100 174.700 -0.773 0.000 1.027 367 T CA -0.636 61.066 62.100 -0.663 0.000 0.988 367 T CB 1.832 70.416 68.868 -0.474 0.000 1.043 367 T HN 0.515 nan 8.240 nan 0.000 0.461 368 L N 2.250 123.186 121.223 -0.478 0.000 2.365 368 L HA 0.613 4.952 4.340 -0.002 0.000 0.273 368 L C -0.869 175.647 176.870 -0.590 0.000 1.000 368 L CA -0.931 53.597 54.840 -0.521 0.000 0.819 368 L CB 1.934 43.657 42.059 -0.560 0.000 1.284 368 L HN 0.579 nan 8.230 nan 0.000 0.418 369 D N 1.703 121.769 120.400 -0.557 0.000 2.471 369 D HA 0.287 4.925 4.640 -0.002 0.000 0.245 369 D C -0.218 175.879 176.300 -0.337 0.000 1.116 369 D CA -0.352 53.476 54.000 -0.286 0.000 0.853 369 D CB 1.066 41.744 40.800 -0.204 0.000 1.123 369 D HN 0.193 nan 8.370 nan 0.000 0.540 370 F N 2.446 122.420 119.950 0.039 0.000 2.692 370 F HA 0.322 4.848 4.527 -0.002 0.000 0.303 370 F C 2.013 177.886 175.800 0.121 0.000 1.114 370 F CA 0.194 58.231 58.000 0.061 0.000 1.361 370 F CB -0.099 38.878 39.000 -0.039 0.000 1.063 370 F HN 0.613 nan 8.300 nan 0.000 0.550 371 G N 0.806 109.730 108.800 0.206 0.000 2.651 371 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.315 371 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.315 371 G C 1.173 176.173 174.900 0.167 0.000 1.258 371 G CA 0.750 45.949 45.100 0.165 0.000 1.002 371 G HN 0.253 nan 8.290 nan 0.000 0.551 372 D N -0.494 120.004 120.400 0.163 0.000 2.149 372 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 372 D C 1.813 178.244 176.300 0.218 0.000 0.990 372 D CA 1.656 55.746 54.000 0.150 0.000 0.839 372 D CB -0.283 40.590 40.800 0.123 0.000 0.948 372 D HN 0.552 nan 8.370 nan 0.000 0.460 373 Y N 1.482 121.849 120.300 0.111 0.000 1.997 373 Y HA -0.313 4.236 4.550 -0.002 0.000 0.265 373 Y C 0.961 176.914 175.900 0.088 0.000 1.193 373 Y CA 1.389 59.549 58.100 0.099 0.000 1.106 373 Y CB 0.244 38.778 38.460 0.123 0.000 0.940 373 Y HN 0.069 nan 8.280 nan 0.000 0.494 374 Q N 0.427 120.225 119.800 -0.003 0.000 2.345 374 Q HA 0.259 4.598 4.340 -0.002 0.000 0.275 374 Q C -1.952 174.022 176.000 -0.042 0.000 1.063 374 Q CA -1.046 54.686 55.803 -0.117 0.000 0.819 374 Q CB 1.918 30.414 28.738 -0.403 0.000 1.356 374 Q HN 0.114 nan 8.270 nan 0.000 0.418 375 D N 1.637 122.013 120.400 -0.040 0.000 2.352 375 D HA 0.452 5.091 4.640 -0.002 0.000 0.245 375 D C -0.182 176.051 176.300 -0.111 0.000 1.224 375 D CA 0.996 54.953 54.000 -0.073 0.000 0.879 375 D CB 1.014 41.783 40.800 -0.051 0.000 1.057 375 D HN 0.874 nan 8.370 nan 0.000 0.491 376 G N 1.898 110.574 108.800 -0.208 0.000 2.957 376 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.636 376 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.636 376 G C -0.960 173.861 174.900 -0.132 0.000 1.401 376 G CA -1.064 43.895 45.100 -0.235 0.000 0.941 376 G HN 0.163 nan 8.290 nan 0.000 0.610 377 Y N 0.357 120.652 120.300 -0.007 0.000 2.260 377 Y HA 0.586 5.135 4.550 -0.002 0.000 0.339 377 Y C 0.594 176.526 175.900 0.053 0.000 1.317 377 Y CA -0.788 57.285 58.100 -0.044 0.000 1.514 377 Y CB 0.500 38.894 38.460 -0.111 0.000 1.382 377 Y HN 0.680 nan 8.280 nan 0.000 0.581 378 Y N 0.621 120.952 120.300 0.052 0.000 2.345 378 Y HA 0.531 5.080 4.550 -0.002 0.000 0.331 378 Y C -0.690 175.220 175.900 0.017 0.000 0.959 378 Y CA -0.898 57.236 58.100 0.057 0.000 1.204 378 Y CB 1.066 39.527 38.460 0.001 0.000 1.135 378 Y HN 0.485 nan 8.280 nan 0.000 0.477 379 S N 5.847 121.327 115.700 -0.367 0.000 2.532 379 S HA 0.834 5.303 4.470 -0.002 0.000 0.299 379 S C -1.276 173.104 174.600 -0.368 0.000 1.105 379 S CA -0.447 57.547 58.200 -0.344 0.000 1.018 379 S CB 0.641 63.751 63.200 -0.150 0.000 1.021 379 S HN 0.865 nan 8.310 nan 0.000 0.483 380 V N 2.685 122.436 119.914 -0.272 0.000 3.040 380 V HA 0.672 4.791 4.120 -0.002 0.000 0.312 380 V C -0.727 175.349 176.094 -0.030 0.000 1.115 380 V CA -0.997 61.221 62.300 -0.137 0.000 0.998 380 V CB 1.703 33.469 31.823 -0.095 0.000 1.042 380 V HN 0.872 nan 8.190 nan 0.000 0.433 381 Q N 1.350 121.151 119.800 0.001 0.000 2.256 381 Q HA 0.656 4.995 4.340 -0.002 0.000 0.254 381 Q C -0.562 175.461 176.000 0.039 0.000 0.916 381 Q CA 0.092 55.906 55.803 0.018 0.000 0.932 381 Q CB 1.368 30.116 28.738 0.017 0.000 1.207 381 Q HN 1.177 nan 8.270 nan 0.000 0.426 382 T N 0.760 115.338 114.554 0.040 0.000 2.827 382 T HA 0.199 4.548 4.350 -0.002 0.000 0.328 382 T C 0.178 174.899 174.700 0.036 0.000 1.598 382 T CA 0.098 62.226 62.100 0.046 0.000 1.043 382 T CB 1.212 70.107 68.868 0.044 0.000 1.447 382 T HN 0.690 nan 8.240 nan 0.000 0.491 383 T N -0.432 114.145 114.554 0.039 0.000 3.069 383 T HA 0.336 4.685 4.350 -0.002 0.000 0.252 383 T C 0.691 175.407 174.700 0.026 0.000 1.053 383 T CA 0.218 62.336 62.100 0.031 0.000 0.964 383 T CB -0.044 68.844 68.868 0.033 0.000 1.005 383 T HN 0.658 nan 8.240 nan 0.000 0.532 384 E N 0.872 121.084 120.200 0.020 0.000 2.437 384 E HA 0.305 4.654 4.350 -0.002 0.000 0.195 384 E C 1.908 178.422 176.600 -0.142 0.000 1.029 384 E CA -0.249 56.140 56.400 -0.019 0.000 0.948 384 E CB 0.039 29.785 29.700 0.077 0.000 1.082 384 E HN 0.611 nan 8.360 nan 0.000 0.456 385 G N 2.522 111.290 108.800 -0.053 0.000 2.513 385 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.219 385 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.219 385 G C 1.464 176.370 174.900 0.010 0.000 1.160 385 G CA 1.260 46.371 45.100 0.018 0.000 0.767 385 G HN 0.457 nan 8.290 nan 0.000 0.571 386 E N -0.212 119.991 120.200 0.005 0.000 2.152 386 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 386 E C 2.327 178.891 176.600 -0.061 0.000 0.983 386 E CA 1.031 57.440 56.400 0.014 0.000 0.818 386 E CB -0.291 29.423 29.700 0.024 0.000 0.758 386 E HN 0.399 nan 8.360 nan 0.000 0.467 387 Q N 1.069 120.801 119.800 -0.113 0.000 2.084 387 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 387 Q C 2.153 177.968 176.000 -0.308 0.000 0.978 387 Q CA 1.464 57.194 55.803 -0.121 0.000 0.844 387 Q CB -0.178 28.560 28.738 0.000 0.000 0.898 387 Q HN 0.409 nan 8.270 nan 0.000 0.426 388 I N -0.001 120.192 120.570 -0.628 0.000 2.252 388 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 388 I C 2.189 177.940 176.117 -0.610 0.000 1.102 388 I CA 0.925 61.663 61.300 -0.937 0.000 1.385 388 I CB -0.467 36.672 38.000 -1.434 0.000 1.064 388 I HN 0.182 nan 8.210 nan 0.000 0.414 389 A N 0.095 122.739 122.820 -0.294 0.000 1.908 389 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 389 A C 2.314 179.823 177.584 -0.124 0.000 1.181 389 A CA 1.571 53.600 52.037 -0.013 0.000 0.627 389 A CB -0.649 18.562 19.000 0.352 0.000 0.818 389 A HN 0.439 nan 8.150 nan 0.000 0.445 390 Q N -0.825 118.917 119.800 -0.096 0.000 2.096 390 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 390 Q C 2.185 178.062 176.000 -0.204 0.000 0.982 390 Q CA 1.414 57.160 55.803 -0.094 0.000 0.850 390 Q CB -0.233 28.462 28.738 -0.071 0.000 0.901 390 Q HN 0.713 nan 8.270 nan 0.000 0.422 391 L N 0.309 121.366 121.223 -0.277 0.000 2.027 391 L HA -0.216 4.123 4.340 -0.002 0.000 0.206 391 L C 2.323 178.903 176.870 -0.484 0.000 1.074 391 L CA 0.697 55.286 54.840 -0.418 0.000 0.745 391 L CB -0.284 41.589 42.059 -0.309 0.000 0.898 391 L HN 0.295 nan 8.230 nan 0.000 0.433 392 I N 0.061 120.392 120.570 -0.399 0.000 2.127 392 I HA -0.310 3.859 4.170 -0.002 0.000 0.241 392 I C 2.873 178.729 176.117 -0.436 0.000 1.075 392 I CA 1.678 62.734 61.300 -0.406 0.000 1.334 392 I CB -1.505 36.106 38.000 -0.648 0.000 1.040 392 I HN 0.243 nan 8.210 nan 0.000 0.405 393 A N 1.033 123.574 122.820 -0.464 0.000 1.892 393 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 393 A C 2.510 180.057 177.584 -0.063 0.000 1.188 393 A CA 2.332 54.272 52.037 -0.162 0.000 0.631 393 A CB -1.460 17.601 19.000 0.101 0.000 0.822 393 A HN 0.464 nan 8.150 nan 0.000 0.447 394 G N -2.109 106.609 108.800 -0.136 0.000 2.418 394 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.217 394 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.217 394 G C 1.547 176.452 174.900 0.010 0.000 1.158 394 G CA 1.057 46.098 45.100 -0.100 0.000 0.771 394 G HN 0.663 nan 8.290 nan 0.000 0.545 395 Y N 0.185 120.448 120.300 -0.062 0.000 2.242 395 Y HA 0.039 4.588 4.550 -0.002 0.000 0.291 395 Y C 2.758 178.640 175.900 -0.031 0.000 1.137 395 Y CA 0.104 58.175 58.100 -0.048 0.000 1.181 395 Y CB 0.016 38.437 38.460 -0.065 0.000 0.989 395 Y HN 0.122 nan 8.280 nan 0.000 0.527 396 I N -0.106 120.532 120.570 0.113 0.000 2.439 396 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 396 I C 1.539 177.720 176.117 0.106 0.000 1.139 396 I CA 0.954 62.309 61.300 0.091 0.000 1.438 396 I CB -0.359 37.680 38.000 0.066 0.000 1.085 396 I HN 0.220 nan 8.210 nan 0.000 0.427 397 D N 1.269 121.730 120.400 0.103 0.000 2.158 397 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 397 D C 2.046 178.393 176.300 0.078 0.000 0.995 397 D CA 1.529 55.584 54.000 0.092 0.000 0.846 397 D CB -0.146 40.701 40.800 0.078 0.000 0.941 397 D HN 0.413 nan 8.370 nan 0.000 0.456 398 I N 0.942 121.562 120.570 0.084 0.000 3.030 398 I HA -0.027 4.142 4.170 -0.002 0.000 0.270 398 I C 2.062 178.211 176.117 0.054 0.000 1.211 398 I CA 0.162 61.502 61.300 0.067 0.000 1.479 398 I CB -0.328 37.718 38.000 0.076 0.000 1.105 398 I HN -0.043 nan 8.210 nan 0.000 0.447 399 I N -0.490 120.116 120.570 0.060 0.000 3.434 399 I HA 0.020 4.189 4.170 -0.002 0.000 0.308 399 I C 0.469 176.612 176.117 0.044 0.000 1.269 399 I CA 0.901 62.228 61.300 0.046 0.000 1.265 399 I CB -0.318 37.714 38.000 0.054 0.000 1.005 399 I HN 0.171 nan 8.210 nan 0.000 0.554 400 L N 0.000 121.249 121.223 0.044 0.000 2.949 400 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 400 L CA 0.000 54.863 54.840 0.039 0.000 0.813 400 L CB 0.000 42.086 42.059 0.044 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502