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 3hym_1_J DATA FIRST_RESID 229 DATA SEQUENCE ENLDVVVSLA ERHYYNCDFK XCYKLTSVVX EKDPFHASCL PVHIGTLVEL DATA SEQUENCE NKANELFYLS HKLVDLYPSN PVSWFAVGCY YLXVGHKNEH ARRYLSKATT DATA SEQUENCE LEKTYGPAWI AYGHSFAVES EHDQAXAAYF TAAQLXKGCH LPXLYIGLEY DATA SEQUENCE GLTNNSKLAE RFFSQALSIA PEDPFVXHEV GVVAFQNGEW KTAEKWFLDA DATA SEQUENCE LEKIKAIGNE VTVDKWEPLL NNLGHVCRKL KKYAEALDYH RQALVLIPQN DATA SEQUENCE ASTYSAIGYI HSLXGNFENA VDYFHTALGL RRDDTFSVTX LGHCIEXYIG DATA SEQUENCE D 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 229 E HA 0.000 nan 4.350 nan 0.000 0.291 229 E C 0.000 176.594 176.600 -0.010 0.000 1.382 229 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 229 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 230 N N 1.533 120.229 118.700 -0.007 0.000 2.401 230 N HA 0.310 5.050 4.740 -0.000 0.000 0.255 230 N C 0.826 176.328 175.510 -0.015 0.000 1.110 230 N CA -0.189 52.859 53.050 -0.004 0.000 0.949 230 N CB 1.177 39.665 38.487 0.001 0.000 1.110 230 N HN 0.525 nan 8.380 nan 0.000 0.490 231 L N 0.929 122.140 121.223 -0.021 0.000 2.609 231 L HA 0.513 4.853 4.340 -0.000 0.000 0.230 231 L C 1.139 177.971 176.870 -0.062 0.000 1.087 231 L CA 0.532 55.340 54.840 -0.054 0.000 0.874 231 L CB -0.680 41.323 42.059 -0.092 0.000 1.114 231 L HN 0.206 nan 8.230 nan 0.000 0.488 232 D N 1.210 121.602 120.400 -0.014 0.000 2.239 232 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 232 D C 2.268 178.565 176.300 -0.005 0.000 0.993 232 D CA 1.536 55.543 54.000 0.011 0.000 0.874 232 D CB 0.062 40.900 40.800 0.063 0.000 0.922 232 D HN 0.269 nan 8.370 nan 0.000 0.464 233 V N 0.219 120.128 119.914 -0.007 0.000 2.287 233 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 233 V C 2.649 178.741 176.094 -0.005 0.000 1.053 233 V CA 1.354 63.653 62.300 -0.002 0.000 1.027 233 V CB -0.653 31.169 31.823 -0.002 0.000 0.646 233 V HN 0.090 nan 8.190 nan 0.000 0.447 234 V N 0.064 119.962 119.914 -0.028 0.000 2.255 234 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 234 V C 2.449 178.534 176.094 -0.015 0.000 1.051 234 V CA 2.053 64.337 62.300 -0.027 0.000 1.018 234 V CB -0.908 30.874 31.823 -0.067 0.000 0.641 234 V HN 0.430 nan 8.190 nan 0.000 0.445 235 V N 1.479 121.358 119.914 -0.058 0.000 2.370 235 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 235 V C 2.743 178.857 176.094 0.034 0.000 1.068 235 V CA 2.470 64.747 62.300 -0.038 0.000 1.061 235 V CB -1.366 30.413 31.823 -0.073 0.000 0.656 235 V HN 0.774 nan 8.190 nan 0.000 0.455 236 S N 0.270 115.990 115.700 0.032 0.000 2.371 236 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 236 S C 1.922 176.566 174.600 0.074 0.000 1.029 236 S CA 1.417 59.643 58.200 0.043 0.000 0.978 236 S CB -0.536 62.678 63.200 0.023 0.000 0.833 236 S HN 0.542 nan 8.310 nan 0.000 0.466 237 L N 1.296 122.574 121.223 0.090 0.000 2.179 237 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 237 L C 3.186 180.227 176.870 0.285 0.000 1.096 237 L CA 0.785 55.724 54.840 0.165 0.000 0.779 237 L CB -0.851 41.297 42.059 0.149 0.000 0.922 237 L HN 0.455 nan 8.230 nan 0.000 0.443 238 A N 0.484 123.415 122.820 0.186 0.000 1.865 238 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 238 A C 2.185 179.956 177.584 0.312 0.000 1.191 238 A CA 1.817 53.978 52.037 0.206 0.000 0.623 238 A CB -0.495 18.571 19.000 0.109 0.000 0.826 238 A HN 0.441 nan 8.150 nan 0.000 0.444 239 E N -0.813 119.542 120.200 0.259 0.000 2.153 239 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 239 E C 2.552 179.397 176.600 0.409 0.000 0.988 239 E CA 1.256 57.869 56.400 0.355 0.000 0.811 239 E CB -0.296 29.543 29.700 0.231 0.000 0.746 239 E HN 0.646 nan 8.360 nan 0.000 0.466 240 R N 0.856 121.503 120.500 0.246 0.000 2.096 240 R HA -0.165 4.174 4.340 -0.000 0.000 0.235 240 R C 1.661 178.030 176.300 0.114 0.000 1.127 240 R CA 2.038 58.204 56.100 0.110 0.000 0.968 240 R CB -1.416 28.874 30.300 -0.016 0.000 0.861 240 R HN 0.332 nan 8.270 nan 0.000 0.440 241 H N -2.488 116.730 119.070 0.246 0.000 2.525 241 H HA 0.169 4.725 4.556 -0.000 0.000 0.275 241 H C 1.636 177.174 175.328 0.350 0.000 0.984 241 H CA 1.007 57.196 56.048 0.234 0.000 1.264 241 H CB -0.086 29.799 29.762 0.204 0.000 1.432 241 H HN 0.628 nan 8.280 nan 0.000 0.549 242 Y N -0.100 120.480 120.300 0.467 0.000 2.153 242 Y HA -0.269 4.281 4.550 -0.000 0.000 0.289 242 Y C 1.509 177.686 175.900 0.463 0.000 1.127 242 Y CA 1.471 59.881 58.100 0.516 0.000 1.131 242 Y CB -0.299 38.394 38.460 0.389 0.000 0.995 242 Y HN 0.140 nan 8.280 nan 0.000 0.505 243 Y N 0.105 120.629 120.300 0.373 0.000 2.333 243 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 243 Y C 1.368 177.323 175.900 0.091 0.000 1.144 243 Y CA 1.112 59.377 58.100 0.276 0.000 1.228 243 Y CB -0.215 38.401 38.460 0.261 0.000 0.985 243 Y HN 0.195 nan 8.280 nan 0.000 0.542 244 N N -1.393 117.409 118.700 0.170 0.000 2.268 244 N HA 0.065 4.805 4.740 -0.000 0.000 0.204 244 N C 0.013 175.445 175.510 -0.131 0.000 1.124 244 N CA 0.299 53.346 53.050 -0.005 0.000 0.838 244 N CB -0.096 38.366 38.487 -0.041 0.000 0.994 244 N HN 0.190 nan 8.380 nan 0.000 0.489 245 C N 0.363 119.545 119.300 -0.196 0.000 4.358 245 C HA -0.194 4.265 4.460 -0.000 0.000 0.287 245 C C 0.238 174.816 174.990 -0.687 0.000 1.414 245 C CA 0.008 58.650 59.018 -0.626 0.000 1.949 245 C CB -2.260 25.088 27.740 -0.653 0.000 1.274 245 C HN 0.450 nan 8.230 nan 0.000 0.793 246 D N -0.258 119.989 120.400 -0.255 0.000 2.564 246 D HA 0.451 5.091 4.640 -0.000 0.000 0.226 246 D C 0.668 177.066 176.300 0.163 0.000 1.149 246 D CA -0.475 53.486 54.000 -0.064 0.000 0.994 246 D CB -0.047 40.839 40.800 0.144 0.000 1.029 246 D HN 0.281 nan 8.370 nan 0.000 0.517 247 F N 1.143 121.151 119.950 0.096 0.000 2.293 247 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 247 F C 1.779 177.674 175.800 0.158 0.000 1.089 247 F CA 0.162 58.250 58.000 0.146 0.000 1.377 247 F CB -0.873 38.185 39.000 0.095 0.000 1.051 247 F HN 0.184 nan 8.300 nan 0.000 0.511 251 Y N 3.512 123.902 120.300 0.151 0.000 2.145 251 Y HA 0.001 4.551 4.550 -0.000 0.000 0.286 251 Y C 2.142 178.102 175.900 0.101 0.000 1.145 251 Y CA 2.619 60.812 58.100 0.154 0.000 1.148 251 Y CB -0.267 38.281 38.460 0.146 0.000 0.981 251 Y HN 0.474 nan 8.280 nan 0.000 0.507 252 K N -0.083 120.242 120.400 -0.125 0.000 2.211 252 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 252 K C 2.111 178.610 176.600 -0.168 0.000 1.050 252 K CA 1.392 57.537 56.287 -0.236 0.000 0.945 252 K CB -0.344 32.083 32.500 -0.121 0.000 0.732 252 K HN 0.366 nan 8.250 nan 0.000 0.451 253 L N 1.624 122.787 121.223 -0.100 0.000 2.005 253 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 253 L C 2.894 179.708 176.870 -0.093 0.000 1.072 253 L CA 1.964 56.754 54.840 -0.082 0.000 0.744 253 L CB -1.232 40.800 42.059 -0.044 0.000 0.895 253 L HN 0.368 nan 8.230 nan 0.000 0.433 254 T N -2.829 111.695 114.554 -0.050 0.000 2.746 254 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 254 T C 2.046 176.578 174.700 -0.280 0.000 1.039 254 T CA 1.346 63.391 62.100 -0.093 0.000 1.142 254 T CB -0.728 68.222 68.868 0.136 0.000 0.866 254 T HN 0.444 nan 8.240 nan 0.000 0.444 255 S N 1.408 116.926 115.700 -0.304 0.000 2.399 255 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 255 S C 2.036 176.488 174.600 -0.245 0.000 1.022 255 S CA 0.961 58.959 58.200 -0.338 0.000 0.983 255 S CB -1.137 61.825 63.200 -0.397 0.000 0.803 255 S HN 0.384 nan 8.310 nan 0.000 0.480 256 V N 2.103 121.894 119.914 -0.205 0.000 2.237 256 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 256 V C 1.870 177.868 176.094 -0.159 0.000 1.046 256 V CA 1.281 63.488 62.300 -0.155 0.000 1.007 256 V CB -0.985 30.761 31.823 -0.128 0.000 0.638 256 V HN 0.470 nan 8.190 nan 0.000 0.445 260 K N 0.026 120.365 120.400 -0.103 0.000 1.995 260 K HA 0.035 4.355 4.320 -0.000 0.000 0.207 260 K C -0.256 176.275 176.600 -0.116 0.000 1.041 260 K CA 1.423 57.654 56.287 -0.093 0.000 0.942 260 K CB 0.068 32.509 32.500 -0.098 0.000 0.731 260 K HN -0.042 nan 8.250 nan 0.000 0.439 261 D N -0.513 119.786 120.400 -0.169 0.000 2.402 261 D HA 0.179 4.819 4.640 -0.000 0.000 0.252 261 D C -2.261 173.867 176.300 -0.286 0.000 1.294 261 D CA -2.150 51.673 54.000 -0.295 0.000 0.948 261 D CB 1.735 42.349 40.800 -0.310 0.000 1.202 261 D HN -0.189 nan 8.370 nan 0.000 0.561 262 P HA -0.023 nan 4.420 nan 0.000 0.213 262 P C 1.102 178.351 177.300 -0.085 0.000 1.170 262 P CA 0.730 63.774 63.100 -0.094 0.000 0.893 262 P CB -0.221 31.496 31.700 0.028 0.000 0.784 263 F N -1.852 118.041 119.950 -0.095 0.000 2.712 263 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 263 F C 0.514 176.272 175.800 -0.069 0.000 1.278 263 F CA -0.694 57.204 58.000 -0.169 0.000 1.441 263 F CB -2.190 36.563 39.000 -0.411 0.000 1.063 263 F HN -0.044 nan 8.300 nan 0.000 0.511 264 H N 1.266 120.186 119.070 -0.250 0.000 3.215 264 H HA 0.381 4.937 4.556 -0.000 0.000 0.253 264 H C 1.428 176.742 175.328 -0.023 0.000 1.102 264 H CA -0.091 55.857 56.048 -0.167 0.000 1.482 264 H CB 1.006 30.666 29.762 -0.170 0.000 1.542 264 H HN 0.406 nan 8.280 nan 0.000 0.498 265 A N 3.137 125.914 122.820 -0.071 0.000 1.917 265 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 265 A C 2.322 179.973 177.584 0.112 0.000 1.182 265 A CA 1.969 54.039 52.037 0.056 0.000 0.633 265 A CB -0.637 18.389 19.000 0.044 0.000 0.819 265 A HN 0.739 nan 8.150 nan 0.000 0.448 266 S N -2.215 113.563 115.700 0.131 0.000 2.558 266 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 266 S C 1.639 176.367 174.600 0.214 0.000 0.975 266 S CA 0.668 58.971 58.200 0.172 0.000 0.912 266 S CB -0.721 62.578 63.200 0.164 0.000 0.776 266 S HN 0.769 nan 8.310 nan 0.000 0.526 267 C N 0.720 120.196 119.300 0.294 0.000 2.487 267 C HA 0.410 4.870 4.460 -0.000 0.000 0.311 267 C C 2.306 177.368 174.990 0.121 0.000 1.367 267 C CA -0.186 58.906 59.018 0.123 0.000 1.865 267 C CB -1.395 26.319 27.740 -0.045 0.000 2.277 267 C HN 0.601 nan 8.230 nan 0.000 0.521 268 L N 1.597 122.914 121.223 0.158 0.000 2.013 268 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 268 L C -0.351 176.650 176.870 0.218 0.000 1.073 268 L CA 2.086 57.048 54.840 0.203 0.000 0.753 268 L CB -1.949 40.233 42.059 0.205 0.000 0.890 268 L HN 0.228 nan 8.230 nan 0.000 0.432 269 P HA -0.181 nan 4.420 nan 0.000 0.217 269 P C 1.805 179.140 177.300 0.058 0.000 1.151 269 P CA 1.423 64.594 63.100 0.118 0.000 0.849 269 P CB 0.018 31.671 31.700 -0.078 0.000 0.787 270 V N -1.808 118.099 119.914 -0.011 0.000 2.488 270 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 270 V C 2.407 178.468 176.094 -0.054 0.000 1.046 270 V CA 1.777 63.974 62.300 -0.172 0.000 1.053 270 V CB -1.364 30.417 31.823 -0.069 0.000 0.679 270 V HN 0.143 nan 8.190 nan 0.000 0.458 271 H N 0.512 119.582 119.070 0.000 0.000 2.326 271 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 271 H C 2.069 177.436 175.328 0.065 0.000 1.081 271 H CA 1.948 58.031 56.048 0.059 0.000 1.334 271 H CB -0.195 29.610 29.762 0.072 0.000 1.385 271 H HN 0.328 nan 8.280 nan 0.000 0.504 272 I N -0.051 120.523 120.570 0.007 0.000 2.208 272 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 272 I C 2.707 178.772 176.117 -0.086 0.000 1.097 272 I CA 1.192 62.459 61.300 -0.056 0.000 1.363 272 I CB -0.720 37.330 38.000 0.083 0.000 1.051 272 I HN 0.462 nan 8.210 nan 0.000 0.413 273 G N 1.049 109.822 108.800 -0.044 0.000 2.545 273 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 273 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 273 G C 1.739 176.599 174.900 -0.066 0.000 1.218 273 G CA 1.912 46.975 45.100 -0.062 0.000 0.787 273 G HN 0.454 nan 8.290 nan 0.000 0.571 274 T N -0.014 114.498 114.554 -0.070 0.000 2.778 274 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 274 T C 2.411 177.006 174.700 -0.174 0.000 1.050 274 T CA 1.348 63.388 62.100 -0.100 0.000 1.137 274 T CB -0.348 68.581 68.868 0.102 0.000 0.860 274 T HN 0.179 nan 8.240 nan 0.000 0.468 275 L N 0.468 121.569 121.223 -0.202 0.000 2.083 275 L HA -0.056 4.283 4.340 -0.000 0.000 0.209 275 L C 2.933 179.709 176.870 -0.156 0.000 1.083 275 L CA 1.092 55.800 54.840 -0.219 0.000 0.752 275 L CB -0.506 41.408 42.059 -0.241 0.000 0.899 275 L HN 0.248 nan 8.230 nan 0.000 0.433 276 V N -0.971 118.859 119.914 -0.139 0.000 2.407 276 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 276 V C 2.355 178.383 176.094 -0.109 0.000 1.041 276 V CA 1.233 63.463 62.300 -0.117 0.000 1.040 276 V CB -0.444 31.311 31.823 -0.113 0.000 0.671 276 V HN 0.377 nan 8.190 nan 0.000 0.455 277 E N 0.408 120.514 120.200 -0.155 0.000 2.265 277 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 277 E C 1.889 178.498 176.600 0.015 0.000 0.996 277 E CA 0.969 57.292 56.400 -0.129 0.000 0.832 277 E CB -0.091 29.259 29.700 -0.582 0.000 0.756 277 E HN 0.518 nan 8.360 nan 0.000 0.491 278 L N 0.317 121.515 121.223 -0.043 0.000 2.607 278 L HA 0.125 4.465 4.340 -0.000 0.000 0.228 278 L C 0.015 176.864 176.870 -0.036 0.000 1.123 278 L CA -0.155 54.676 54.840 -0.014 0.000 0.890 278 L CB -0.035 41.964 42.059 -0.100 0.000 1.103 278 L HN -0.026 nan 8.230 nan 0.000 0.468 279 N N 0.448 119.122 118.700 -0.044 0.000 2.818 279 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 279 N C 0.103 175.584 175.510 -0.049 0.000 1.108 279 N CA 0.625 53.649 53.050 -0.043 0.000 0.745 279 N CB -0.935 37.542 38.487 -0.017 0.000 1.104 279 N HN 0.083 nan 8.380 nan 0.000 0.557 280 K N 0.733 121.091 120.400 -0.071 0.000 2.989 280 K HA 0.309 4.629 4.320 -0.000 0.000 0.264 280 K C 1.415 178.016 176.600 0.002 0.000 1.228 280 K CA 0.526 56.784 56.287 -0.048 0.000 1.186 280 K CB -0.613 31.829 32.500 -0.097 0.000 1.409 280 K HN 0.388 nan 8.250 nan 0.000 0.271 281 A N 0.638 123.460 122.820 0.003 0.000 1.940 281 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 281 A C 1.692 179.331 177.584 0.092 0.000 1.176 281 A CA 1.871 53.935 52.037 0.045 0.000 0.631 281 A CB -0.320 18.658 19.000 -0.036 0.000 0.814 281 A HN 0.519 nan 8.150 nan 0.000 0.446 282 N N -0.263 118.466 118.700 0.049 0.000 2.047 282 N HA -0.091 4.648 4.740 -0.000 0.000 0.193 282 N C 1.724 177.313 175.510 0.132 0.000 1.055 282 N CA 1.516 54.598 53.050 0.054 0.000 0.847 282 N CB -0.402 38.194 38.487 0.180 0.000 1.038 282 N HN 0.564 nan 8.380 nan 0.000 0.427 283 E N 0.137 120.470 120.200 0.222 0.000 2.095 283 E HA -0.265 4.084 4.350 -0.000 0.000 0.212 283 E C 1.888 178.579 176.600 0.152 0.000 1.044 283 E CA 1.313 57.861 56.400 0.247 0.000 0.857 283 E CB -0.373 29.419 29.700 0.153 0.000 0.764 283 E HN 0.149 nan 8.360 nan 0.000 0.462 284 L N 0.576 121.841 121.223 0.071 0.000 2.079 284 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 284 L C 2.134 178.972 176.870 -0.054 0.000 1.081 284 L CA 1.544 56.398 54.840 0.025 0.000 0.752 284 L CB -0.622 41.469 42.059 0.055 0.000 0.896 284 L HN 0.118 nan 8.230 nan 0.000 0.433 285 F N -0.729 119.040 119.950 -0.301 0.000 2.046 285 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 285 F C 2.110 177.662 175.800 -0.414 0.000 1.123 285 F CA 1.880 59.467 58.000 -0.688 0.000 1.199 285 F CB -0.838 37.724 39.000 -0.731 0.000 0.972 285 F HN 0.169 nan 8.300 nan 0.000 0.474 286 Y N -0.057 120.122 120.300 -0.202 0.000 2.060 286 Y HA -0.202 4.348 4.550 -0.000 0.000 0.276 286 Y C 2.390 178.170 175.900 -0.199 0.000 1.127 286 Y CA 1.597 59.547 58.100 -0.251 0.000 1.104 286 Y CB -1.640 36.769 38.460 -0.085 0.000 0.983 286 Y HN 0.154 nan 8.280 nan 0.000 0.483 287 L N 0.377 121.647 121.223 0.080 0.000 2.064 287 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 287 L C 2.378 179.204 176.870 -0.074 0.000 1.077 287 L CA 2.495 57.352 54.840 0.028 0.000 0.766 287 L CB -1.092 41.015 42.059 0.081 0.000 0.890 287 L HN 0.377 nan 8.230 nan 0.000 0.435 288 S N -2.509 113.083 115.700 -0.179 0.000 2.395 288 S HA -0.159 4.310 4.470 -0.000 0.000 0.225 288 S C 1.905 176.250 174.600 -0.426 0.000 1.027 288 S CA 0.982 59.005 58.200 -0.294 0.000 0.965 288 S CB -0.838 62.140 63.200 -0.371 0.000 0.812 288 S HN 0.688 nan 8.310 nan 0.000 0.482 289 H N 1.547 120.382 119.070 -0.391 0.000 2.482 289 H HA 0.250 4.806 4.556 -0.000 0.000 0.286 289 H C 2.580 177.751 175.328 -0.260 0.000 1.017 289 H CA 1.460 57.281 56.048 -0.378 0.000 1.322 289 H CB -0.194 29.255 29.762 -0.522 0.000 1.426 289 H HN 0.579 nan 8.280 nan 0.000 0.546 290 K N 1.354 121.690 120.400 -0.106 0.000 2.009 290 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 290 K C 1.971 178.530 176.600 -0.069 0.000 1.049 290 K CA 1.653 57.901 56.287 -0.067 0.000 0.929 290 K CB -1.331 31.149 32.500 -0.033 0.000 0.714 290 K HN 0.279 nan 8.250 nan 0.000 0.440 291 L N 1.181 122.350 121.223 -0.089 0.000 2.189 291 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 291 L C 2.547 179.329 176.870 -0.146 0.000 1.097 291 L CA 1.197 55.989 54.840 -0.079 0.000 0.764 291 L CB -0.638 41.366 42.059 -0.092 0.000 0.900 291 L HN 0.288 nan 8.230 nan 0.000 0.436 292 V N -1.724 118.040 119.914 -0.251 0.000 2.591 292 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 292 V C 2.102 178.075 176.094 -0.202 0.000 1.053 292 V CA 1.502 63.575 62.300 -0.378 0.000 1.068 292 V CB -0.498 31.063 31.823 -0.436 0.000 0.689 292 V HN 0.369 nan 8.190 nan 0.000 0.462 293 D N 1.947 122.280 120.400 -0.111 0.000 2.077 293 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 293 D C 1.713 177.985 176.300 -0.046 0.000 0.983 293 D CA 2.122 56.086 54.000 -0.060 0.000 0.841 293 D CB -0.166 40.609 40.800 -0.043 0.000 0.992 293 D HN 0.479 nan 8.370 nan 0.000 0.450 294 L N -2.812 118.403 121.223 -0.013 0.000 2.567 294 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 294 L C 0.046 176.879 176.870 -0.062 0.000 1.119 294 L CA 0.364 55.194 54.840 -0.018 0.000 0.871 294 L CB -0.475 41.608 42.059 0.040 0.000 1.036 294 L HN -0.053 nan 8.230 nan 0.000 0.459 295 Y N 0.446 120.689 120.300 -0.095 0.000 2.558 295 Y HA 0.422 4.972 4.550 -0.000 0.000 0.316 295 Y C -2.170 173.680 175.900 -0.084 0.000 0.967 295 Y CA -1.665 56.386 58.100 -0.082 0.000 1.126 295 Y CB 0.961 39.372 38.460 -0.081 0.000 1.155 295 Y HN 0.026 nan 8.280 nan 0.000 0.628 296 P HA 0.046 nan 4.420 nan 0.000 0.258 296 P C 0.780 178.351 177.300 0.451 0.000 1.559 296 P CA 0.741 63.915 63.100 0.123 0.000 0.855 296 P CB 0.185 31.965 31.700 0.134 0.000 1.594 297 S N -3.257 112.638 115.700 0.325 0.000 2.930 297 S HA 0.111 4.581 4.470 -0.000 0.000 0.253 297 S C 0.878 175.640 174.600 0.271 0.000 1.083 297 S CA -0.170 58.186 58.200 0.260 0.000 0.836 297 S CB -0.723 62.542 63.200 0.108 0.000 0.814 297 S HN -0.020 nan 8.310 nan 0.000 0.467 298 N N 3.985 122.857 118.700 0.287 0.000 2.405 298 N HA 0.346 5.086 4.740 -0.000 0.000 0.260 298 N C -2.377 173.231 175.510 0.162 0.000 1.152 298 N CA -1.855 51.299 53.050 0.174 0.000 0.948 298 N CB 1.263 39.838 38.487 0.148 0.000 1.111 298 N HN 0.090 nan 8.380 nan 0.000 0.485 299 P HA -0.080 nan 4.420 nan 0.000 0.234 299 P C 0.959 178.137 177.300 -0.202 0.000 1.162 299 P CA 0.480 63.554 63.100 -0.044 0.000 0.759 299 P CB 0.316 31.784 31.700 -0.386 0.000 0.813 300 V N -1.428 118.346 119.914 -0.233 0.000 2.970 300 V HA -0.145 3.975 4.120 -0.000 0.000 0.260 300 V C 2.227 178.409 176.094 0.148 0.000 1.100 300 V CA 1.734 64.029 62.300 -0.009 0.000 1.122 300 V CB -1.199 30.667 31.823 0.072 0.000 0.721 300 V HN 0.195 nan 8.190 nan 0.000 0.483 301 S N -0.959 114.779 115.700 0.063 0.000 2.355 301 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 301 S C 1.652 176.122 174.600 -0.216 0.000 1.031 301 S CA 1.281 59.375 58.200 -0.177 0.000 0.993 301 S CB -0.264 62.635 63.200 -0.501 0.000 0.859 301 S HN 0.697 nan 8.310 nan 0.000 0.453 302 W N 0.544 121.870 121.300 0.043 0.000 2.476 302 W HA 0.044 4.704 4.660 -0.000 0.000 0.281 302 W C 2.011 178.601 176.519 0.117 0.000 1.230 302 W CA -0.036 57.363 57.345 0.090 0.000 1.287 302 W CB -0.782 28.746 29.460 0.115 0.000 1.108 302 W HN 0.295 nan 8.180 nan 0.000 0.567 303 F N 1.902 121.978 119.950 0.210 0.000 2.065 303 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 303 F C 2.414 178.272 175.800 0.097 0.000 1.112 303 F CA 2.550 60.650 58.000 0.167 0.000 1.212 303 F CB -0.895 38.236 39.000 0.218 0.000 0.975 303 F HN -0.189 nan 8.300 nan 0.000 0.476 304 A N -0.073 122.750 122.820 0.004 0.000 1.859 304 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 304 A C 2.404 179.843 177.584 -0.241 0.000 1.198 304 A CA 2.570 54.508 52.037 -0.164 0.000 0.629 304 A CB -1.679 17.265 19.000 -0.094 0.000 0.830 304 A HN 0.456 nan 8.150 nan 0.000 0.446 305 V N -0.082 119.663 119.914 -0.280 0.000 2.548 305 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 305 V C 2.334 178.355 176.094 -0.123 0.000 1.055 305 V CA 2.293 64.364 62.300 -0.382 0.000 1.065 305 V CB -0.919 30.489 31.823 -0.692 0.000 0.681 305 V HN 0.567 nan 8.190 nan 0.000 0.462 306 G N -0.847 107.944 108.800 -0.014 0.000 2.459 306 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 306 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 306 G C 1.747 176.673 174.900 0.043 0.000 1.183 306 G CA 1.354 46.548 45.100 0.157 0.000 0.776 306 G HN 0.555 nan 8.290 nan 0.000 0.552 307 C N -0.628 118.574 119.300 -0.164 0.000 2.401 307 C HA -0.049 4.411 4.460 -0.000 0.000 0.286 307 C C 2.338 177.250 174.990 -0.130 0.000 1.332 307 C CA 0.701 59.579 59.018 -0.233 0.000 1.795 307 C CB -1.156 26.297 27.740 -0.478 0.000 1.922 307 C HN 0.558 nan 8.230 nan 0.000 0.520 308 Y N -0.508 119.650 120.300 -0.236 0.000 2.243 308 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 308 Y C 2.025 177.758 175.900 -0.278 0.000 1.124 308 Y CA 1.470 59.394 58.100 -0.294 0.000 1.159 308 Y CB -0.612 37.595 38.460 -0.422 0.000 1.008 308 Y HN 0.420 nan 8.280 nan 0.000 0.527 309 Y N 0.242 120.461 120.300 -0.135 0.000 2.571 309 Y HA -0.008 4.542 4.550 -0.000 0.000 0.294 309 Y C 1.000 176.812 175.900 -0.146 0.000 1.141 309 Y CA 0.284 58.298 58.100 -0.142 0.000 1.308 309 Y CB -0.345 38.139 38.460 0.040 0.000 1.002 309 Y HN -0.001 nan 8.280 nan 0.000 0.551 313 G N 0.889 109.599 108.800 -0.149 0.000 2.322 313 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 313 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 313 G C 0.786 175.760 174.900 0.124 0.000 0.992 313 G CA 1.724 46.807 45.100 -0.028 0.000 0.624 313 G HN 2.539 nan 8.290 nan 0.000 0.543 314 H N -0.397 118.666 119.070 -0.012 0.000 2.968 314 H HA -0.281 4.275 4.556 -0.000 0.000 0.301 314 H C 1.643 177.010 175.328 0.066 0.000 1.049 314 H CA 2.777 58.833 56.048 0.013 0.000 1.191 314 H CB -1.430 28.332 29.762 -0.000 0.000 1.344 314 H HN 1.482 nan 8.280 nan 0.000 0.347 315 K N 0.973 121.523 120.400 0.250 0.000 3.358 315 K HA 0.121 4.440 4.320 -0.000 0.000 0.297 315 K C 1.477 178.213 176.600 0.228 0.000 1.064 315 K CA 0.597 57.031 56.287 0.246 0.000 1.144 315 K CB -0.815 31.809 32.500 0.206 0.000 1.289 315 K HN 0.541 nan 8.250 nan 0.000 0.372 316 N N 1.390 120.224 118.700 0.223 0.000 2.430 316 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 316 N C 1.123 176.652 175.510 0.031 0.000 1.032 316 N CA 1.807 54.942 53.050 0.141 0.000 0.893 316 N CB 0.219 38.822 38.487 0.194 0.000 0.957 316 N HN 0.733 nan 8.380 nan 0.000 0.442 317 E N -0.892 119.314 120.200 0.010 0.000 2.046 317 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 317 E C 1.889 178.404 176.600 -0.142 0.000 0.982 317 E CA 1.067 57.409 56.400 -0.097 0.000 0.800 317 E CB -0.437 29.167 29.700 -0.160 0.000 0.756 317 E HN 0.531 nan 8.360 nan 0.000 0.449 318 H N 0.514 119.501 119.070 -0.139 0.000 2.267 318 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 318 H C 2.162 177.463 175.328 -0.044 0.000 1.080 318 H CA 1.491 57.415 56.048 -0.206 0.000 1.278 318 H CB -0.399 29.093 29.762 -0.450 0.000 1.365 318 H HN 0.260 nan 8.280 nan 0.000 0.489 319 A N 1.414 124.322 122.820 0.146 0.000 1.892 319 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 319 A C 2.443 180.149 177.584 0.203 0.000 1.188 319 A CA 2.000 54.206 52.037 0.280 0.000 0.631 319 A CB -0.762 18.369 19.000 0.220 0.000 0.822 319 A HN 0.331 nan 8.150 nan 0.000 0.447 320 R N -0.956 119.566 120.500 0.037 0.000 2.159 320 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 320 R C 2.383 178.741 176.300 0.098 0.000 1.131 320 R CA 1.518 57.606 56.100 -0.019 0.000 0.982 320 R CB -0.195 29.957 30.300 -0.248 0.000 0.868 320 R HN 0.565 nan 8.270 nan 0.000 0.453 321 R N -1.115 119.376 120.500 -0.015 0.000 2.153 321 R HA -0.088 4.251 4.340 -0.000 0.000 0.218 321 R C 1.277 177.477 176.300 -0.167 0.000 1.072 321 R CA 1.083 57.098 56.100 -0.141 0.000 0.990 321 R CB 0.072 30.183 30.300 -0.314 0.000 0.889 321 R HN 0.273 nan 8.270 nan 0.000 0.452 322 Y N -0.106 120.256 120.300 0.104 0.000 2.314 322 Y HA -0.031 4.518 4.550 -0.000 0.000 0.294 322 Y C 1.938 177.925 175.900 0.145 0.000 1.119 322 Y CA 0.713 58.940 58.100 0.212 0.000 1.179 322 Y CB -0.069 38.564 38.460 0.289 0.000 1.025 322 Y HN -0.041 nan 8.280 nan 0.000 0.541 323 L N -0.375 121.003 121.223 0.259 0.000 2.083 323 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 323 L C 2.370 179.115 176.870 -0.209 0.000 1.083 323 L CA 1.676 56.591 54.840 0.124 0.000 0.752 323 L CB -0.662 41.560 42.059 0.272 0.000 0.899 323 L HN 0.254 nan 8.230 nan 0.000 0.433 324 S N -0.577 114.969 115.700 -0.257 0.000 2.603 324 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 324 S C 2.023 176.417 174.600 -0.343 0.000 0.972 324 S CA 0.865 58.806 58.200 -0.431 0.000 0.935 324 S CB -0.260 62.780 63.200 -0.267 0.000 0.769 324 S HN 0.407 nan 8.310 nan 0.000 0.536 325 K N 1.226 121.438 120.400 -0.313 0.000 2.137 325 K HA 0.557 4.877 4.320 -0.000 0.000 0.202 325 K C 2.361 178.590 176.600 -0.619 0.000 1.052 325 K CA 0.939 56.896 56.287 -0.549 0.000 0.961 325 K CB -1.346 30.673 32.500 -0.802 0.000 0.741 325 K HN 0.598 nan 8.250 nan 0.000 0.452 326 A N 1.640 124.254 122.820 -0.343 0.000 1.930 326 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 326 A C 2.626 180.029 177.584 -0.302 0.000 1.175 326 A CA 2.558 54.447 52.037 -0.246 0.000 0.627 326 A CB -0.958 18.016 19.000 -0.043 0.000 0.815 326 A HN 0.673 nan 8.150 nan 0.000 0.443 327 T N -1.756 112.551 114.554 -0.412 0.000 2.639 327 T HA -0.159 4.191 4.350 -0.000 0.000 0.261 327 T C 1.787 176.337 174.700 -0.249 0.000 1.053 327 T CA 2.104 63.933 62.100 -0.452 0.000 1.158 327 T CB -1.608 66.766 68.868 -0.822 0.000 0.863 327 T HN 0.496 nan 8.240 nan 0.000 0.413 328 T N 0.299 114.698 114.554 -0.258 0.000 3.139 328 T HA 0.133 4.482 4.350 -0.000 0.000 0.267 328 T C 1.536 176.125 174.700 -0.185 0.000 1.164 328 T CA 0.484 62.478 62.100 -0.176 0.000 1.075 328 T CB -0.360 68.403 68.868 -0.175 0.000 0.904 328 T HN 0.197 nan 8.240 nan 0.000 0.540 329 L N 0.372 121.453 121.223 -0.236 0.000 2.265 329 L HA 0.453 4.793 4.340 -0.000 0.000 0.195 329 L C 0.838 177.636 176.870 -0.120 0.000 1.083 329 L CA 1.021 55.729 54.840 -0.221 0.000 0.798 329 L CB 0.315 42.165 42.059 -0.348 0.000 0.989 329 L HN 0.239 nan 8.230 nan 0.000 0.472 330 E N -0.487 119.650 120.200 -0.106 0.000 2.518 330 E HA 0.125 4.475 4.350 -0.000 0.000 0.240 330 E C 0.282 176.912 176.600 0.050 0.000 0.996 330 E CA -0.196 56.200 56.400 -0.005 0.000 0.768 330 E CB 0.594 30.305 29.700 0.019 0.000 1.329 330 E HN 0.003 nan 8.360 nan 0.000 0.408 331 K N 0.790 121.243 120.400 0.087 0.000 2.360 331 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 331 K C 1.473 178.294 176.600 0.368 0.000 1.046 331 K CA 1.506 57.931 56.287 0.230 0.000 0.945 331 K CB -0.013 32.614 32.500 0.211 0.000 0.750 331 K HN 0.507 nan 8.250 nan 0.000 0.464 332 T N -3.029 111.669 114.554 0.240 0.000 3.081 332 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 332 T C 0.610 175.454 174.700 0.239 0.000 1.100 332 T CA -0.322 61.913 62.100 0.224 0.000 1.038 332 T CB -0.345 68.608 68.868 0.142 0.000 0.962 332 T HN 0.012 nan 8.240 nan 0.000 0.516 333 Y N 2.889 123.247 120.300 0.096 0.000 2.624 333 Y HA 0.511 5.060 4.550 -0.000 0.000 0.354 333 Y C 1.491 177.438 175.900 0.079 0.000 1.051 333 Y CA -1.008 57.107 58.100 0.025 0.000 1.377 333 Y CB 0.114 38.538 38.460 -0.060 0.000 1.168 333 Y HN 0.157 nan 8.280 nan 0.000 0.525 334 G N 5.488 114.231 108.800 -0.095 0.000 2.402 334 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 334 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 334 G C -0.735 174.147 174.900 -0.030 0.000 1.162 334 G CA 0.275 45.420 45.100 0.076 0.000 0.777 334 G HN 0.526 nan 8.290 nan 0.000 0.539 335 P HA -0.015 nan 4.420 nan 0.000 0.221 335 P C 1.900 179.196 177.300 -0.007 0.000 1.145 335 P CA 1.587 64.501 63.100 -0.311 0.000 0.795 335 P CB -0.019 31.183 31.700 -0.830 0.000 0.775 336 A N -2.218 120.627 122.820 0.040 0.000 1.970 336 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 336 A C 1.976 179.633 177.584 0.120 0.000 1.170 336 A CA 0.731 52.920 52.037 0.253 0.000 0.645 336 A CB -1.560 17.537 19.000 0.161 0.000 0.816 336 A HN 0.217 nan 8.150 nan 0.000 0.447 337 W N -0.595 120.779 121.300 0.123 0.000 2.418 337 W HA 0.052 4.712 4.660 -0.000 0.000 0.292 337 W C 1.988 178.537 176.519 0.050 0.000 1.213 337 W CA 0.513 57.915 57.345 0.094 0.000 1.283 337 W CB -0.046 29.448 29.460 0.056 0.000 1.119 337 W HN 0.261 nan 8.180 nan 0.000 0.542 338 I N 0.190 120.917 120.570 0.261 0.000 2.394 338 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 338 I C 2.291 178.294 176.117 -0.190 0.000 1.136 338 I CA 1.525 62.875 61.300 0.083 0.000 1.425 338 I CB -0.186 37.884 38.000 0.115 0.000 1.079 338 I HN -0.023 nan 8.210 nan 0.000 0.425 339 A N -0.468 122.386 122.820 0.056 0.000 1.975 339 A HA -0.227 4.092 4.320 -0.000 0.000 0.215 339 A C 2.112 179.760 177.584 0.107 0.000 1.170 339 A CA 0.742 52.844 52.037 0.109 0.000 0.656 339 A CB -0.875 18.297 19.000 0.287 0.000 0.821 339 A HN 0.543 nan 8.150 nan 0.000 0.449 340 Y N 1.194 121.498 120.300 0.005 0.000 2.165 340 Y HA -0.127 4.422 4.550 -0.000 0.000 0.286 340 Y C 2.425 178.296 175.900 -0.049 0.000 1.155 340 Y CA 1.292 59.377 58.100 -0.025 0.000 1.164 340 Y CB -0.767 37.713 38.460 0.033 0.000 0.978 340 Y HN 0.247 nan 8.280 nan 0.000 0.513 341 G N -1.318 107.433 108.800 -0.082 0.000 2.433 341 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 341 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 341 G C 1.391 176.185 174.900 -0.176 0.000 1.186 341 G CA 1.223 46.095 45.100 -0.380 0.000 0.779 341 G HN 0.620 nan 8.290 nan 0.000 0.543 342 H N 0.579 119.607 119.070 -0.070 0.000 2.407 342 H HA -0.217 4.339 4.556 -0.000 0.000 0.293 342 H C 2.991 178.255 175.328 -0.107 0.000 1.122 342 H CA 1.499 57.530 56.048 -0.027 0.000 1.232 342 H CB 0.113 29.846 29.762 -0.048 0.000 1.361 342 H HN 0.558 nan 8.280 nan 0.000 0.498 343 S N 0.321 115.969 115.700 -0.087 0.000 2.383 343 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 343 S C 1.851 176.262 174.600 -0.315 0.000 1.026 343 S CA 1.117 59.163 58.200 -0.256 0.000 0.981 343 S CB -0.386 62.555 63.200 -0.431 0.000 0.818 343 S HN 0.262 nan 8.310 nan 0.000 0.472 344 F N 2.308 122.148 119.950 -0.183 0.000 2.149 344 F HA 0.379 4.906 4.527 -0.000 0.000 0.294 344 F C 2.928 178.650 175.800 -0.130 0.000 1.095 344 F CA 0.329 58.228 58.000 -0.170 0.000 1.276 344 F CB -1.173 37.703 39.000 -0.208 0.000 1.023 344 F HN 0.303 nan 8.300 nan 0.000 0.480 345 A N 0.260 123.143 122.820 0.104 0.000 2.032 345 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 345 A C 2.258 179.826 177.584 -0.025 0.000 1.165 345 A CA 2.131 54.196 52.037 0.047 0.000 0.645 345 A CB -1.371 17.749 19.000 0.200 0.000 0.807 345 A HN 0.325 nan 8.150 nan 0.000 0.453 346 V N -3.562 116.337 119.914 -0.025 0.000 2.951 346 V HA 0.043 4.163 4.120 -0.000 0.000 0.255 346 V C 1.484 177.548 176.094 -0.050 0.000 1.088 346 V CA 1.577 63.844 62.300 -0.055 0.000 1.109 346 V CB -0.427 31.346 31.823 -0.083 0.000 0.724 346 V HN 0.367 nan 8.190 nan 0.000 0.471 347 E N 0.608 120.790 120.200 -0.030 0.000 2.502 347 E HA 0.145 4.494 4.350 -0.000 0.000 0.194 347 E C 1.107 177.694 176.600 -0.021 0.000 1.062 347 E CA 0.707 57.106 56.400 -0.002 0.000 0.867 347 E CB 0.349 30.071 29.700 0.036 0.000 0.888 347 E HN 0.739 nan 8.360 nan 0.000 0.510 348 S N 0.570 116.214 115.700 -0.094 0.000 3.490 348 S HA -0.186 4.284 4.470 -0.000 0.000 0.301 348 S C -0.078 174.361 174.600 -0.268 0.000 1.233 348 S CA 0.713 58.773 58.200 -0.233 0.000 0.914 348 S CB -1.362 61.798 63.200 -0.067 0.000 1.047 348 S HN 0.398 nan 8.310 nan 0.000 0.602 349 E N 0.838 120.951 120.200 -0.144 0.000 1.964 349 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 349 E C 1.068 177.604 176.600 -0.106 0.000 1.120 349 E CA -0.521 55.837 56.400 -0.070 0.000 1.061 349 E CB 0.117 29.818 29.700 0.002 0.000 1.190 349 E HN 0.526 nan 8.360 nan 0.000 0.459 350 H N 1.468 120.537 119.070 -0.002 0.000 2.387 350 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 350 H C 0.828 176.123 175.328 -0.055 0.000 1.099 350 H CA 1.309 57.352 56.048 -0.007 0.000 1.315 350 H CB 0.281 30.039 29.762 -0.008 0.000 1.380 350 H HN 0.414 nan 8.280 nan 0.000 0.513 351 D N 0.923 121.347 120.400 0.040 0.000 2.097 351 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 351 D C 2.263 178.489 176.300 -0.122 0.000 0.989 351 D CA 0.979 54.960 54.000 -0.032 0.000 0.827 351 D CB -0.375 40.400 40.800 -0.042 0.000 0.966 351 D HN 0.541 nan 8.370 nan 0.000 0.456 352 Q N 0.419 120.049 119.800 -0.282 0.000 2.245 352 Q HA 0.168 4.507 4.340 -0.000 0.000 0.201 352 Q C 1.081 176.819 176.000 -0.436 0.000 0.955 352 Q CA 0.574 56.039 55.803 -0.563 0.000 0.870 352 Q CB 0.099 28.082 28.738 -1.257 0.000 0.945 352 Q HN 0.166 nan 8.270 nan 0.000 0.461 356 A N -0.407 122.398 122.820 -0.025 0.000 1.930 356 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 356 A C 1.861 179.415 177.584 -0.049 0.000 1.175 356 A CA 1.895 53.940 52.037 0.012 0.000 0.627 356 A CB -0.784 18.281 19.000 0.109 0.000 0.815 356 A HN 0.667 nan 8.150 nan 0.000 0.443 357 Y N -1.474 118.835 120.300 0.015 0.000 2.293 357 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 357 Y C 2.039 177.876 175.900 -0.105 0.000 1.137 357 Y CA 0.780 58.833 58.100 -0.079 0.000 1.202 357 Y CB -0.797 37.546 38.460 -0.195 0.000 0.990 357 Y HN 0.325 nan 8.280 nan 0.000 0.537 358 F N 0.012 120.046 119.950 0.141 0.000 2.206 358 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 358 F C 2.639 178.424 175.800 -0.025 0.000 1.090 358 F CA 1.627 59.675 58.000 0.079 0.000 1.323 358 F CB -1.289 37.740 39.000 0.047 0.000 1.028 358 F HN 0.099 nan 8.300 nan 0.000 0.492 359 T N -2.029 112.535 114.554 0.017 0.000 2.788 359 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 359 T C 2.142 176.741 174.700 -0.168 0.000 1.044 359 T CA 1.100 63.040 62.100 -0.268 0.000 1.139 359 T CB -0.801 67.551 68.868 -0.860 0.000 0.867 359 T HN 0.166 nan 8.240 nan 0.000 0.454 360 A N 1.683 124.501 122.820 -0.005 0.000 1.929 360 A HA 0.524 4.844 4.320 -0.000 0.000 0.216 360 A C 2.800 180.454 177.584 0.117 0.000 1.176 360 A CA 1.382 53.490 52.037 0.119 0.000 0.628 360 A CB -1.264 17.862 19.000 0.210 0.000 0.816 360 A HN 0.724 nan 8.150 nan 0.000 0.444 361 A N -0.682 122.218 122.820 0.133 0.000 2.024 361 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 361 A C 2.095 179.745 177.584 0.111 0.000 1.164 361 A CA 1.664 53.786 52.037 0.141 0.000 0.643 361 A CB -0.364 18.750 19.000 0.189 0.000 0.806 361 A HN 0.526 nan 8.150 nan 0.000 0.451 362 Q N -0.206 119.647 119.800 0.088 0.000 2.049 362 Q HA 0.094 4.434 4.340 -0.000 0.000 0.198 362 Q C 1.103 177.132 176.000 0.049 0.000 0.971 362 Q CA 0.541 56.377 55.803 0.056 0.000 0.833 362 Q CB -0.576 28.176 28.738 0.023 0.000 0.896 362 Q HN 0.634 nan 8.270 nan 0.000 0.434 366 G N 0.870 109.715 108.800 0.074 0.000 2.559 366 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 366 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 366 G C 0.499 175.476 174.900 0.128 0.000 1.126 366 G CA 0.618 45.759 45.100 0.068 0.000 0.778 366 G HN 0.353 nan 8.290 nan 0.000 0.543 367 C N 1.118 120.539 119.300 0.200 0.000 2.459 367 C HA 0.516 4.976 4.460 -0.000 0.000 0.374 367 C C 1.790 176.978 174.990 0.330 0.000 1.241 367 C CA -0.523 58.713 59.018 0.364 0.000 2.352 367 C CB 0.598 28.556 27.740 0.363 0.000 2.490 367 C HN 0.639 nan 8.230 nan 0.000 0.583 368 H N 3.540 122.789 119.070 0.297 0.000 2.740 368 H HA 0.115 4.671 4.556 -0.000 0.000 0.265 368 H C 1.548 176.970 175.328 0.156 0.000 0.978 368 H CA 0.463 56.624 56.048 0.189 0.000 1.198 368 H CB -0.313 29.558 29.762 0.181 0.000 1.467 368 H HN 0.679 nan 8.280 nan 0.000 0.511 369 L N 0.875 121.844 121.223 -0.425 0.000 2.012 369 L HA -0.015 4.324 4.340 -0.000 0.000 0.210 369 L C -1.062 175.817 176.870 0.015 0.000 1.073 369 L CA 0.562 55.223 54.840 -0.298 0.000 0.748 369 L CB -1.452 40.559 42.059 -0.080 0.000 0.891 369 L HN 0.262 nan 8.230 nan 0.000 0.431 373 Y N 1.170 121.348 120.300 -0.203 0.000 2.347 373 Y HA 0.272 4.822 4.550 -0.000 0.000 0.294 373 Y C 2.371 177.915 175.900 -0.594 0.000 1.117 373 Y CA 1.668 59.495 58.100 -0.454 0.000 1.184 373 Y CB -0.347 37.631 38.460 -0.803 0.000 1.047 373 Y HN 0.224 nan 8.280 nan 0.000 0.546 374 I N -1.667 118.637 120.570 -0.444 0.000 2.286 374 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 374 I C 2.553 178.371 176.117 -0.498 0.000 1.115 374 I CA 1.553 62.528 61.300 -0.542 0.000 1.392 374 I CB -1.243 36.305 38.000 -0.753 0.000 1.065 374 I HN 0.168 nan 8.210 nan 0.000 0.418 375 G N 1.922 110.431 108.800 -0.485 0.000 2.442 375 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 375 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 375 G C 1.679 176.170 174.900 -0.682 0.000 1.141 375 G CA 0.935 45.586 45.100 -0.749 0.000 0.763 375 G HN 0.335 nan 8.290 nan 0.000 0.554 376 L N 0.445 121.468 121.223 -0.334 0.000 2.005 376 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 376 L C 2.548 179.452 176.870 0.056 0.000 1.072 376 L CA 1.770 56.664 54.840 0.090 0.000 0.744 376 L CB -0.379 41.817 42.059 0.230 0.000 0.895 376 L HN 0.081 nan 8.230 nan 0.000 0.433 377 E N -1.154 119.023 120.200 -0.038 0.000 2.265 377 E HA -0.209 4.140 4.350 -0.000 0.000 0.196 377 E C 2.056 178.592 176.600 -0.106 0.000 0.996 377 E CA 1.009 57.406 56.400 -0.005 0.000 0.832 377 E CB -0.241 29.448 29.700 -0.018 0.000 0.756 377 E HN 0.566 nan 8.360 nan 0.000 0.491 378 Y N 0.409 120.621 120.300 -0.147 0.000 2.206 378 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 378 Y C 2.582 178.431 175.900 -0.084 0.000 1.123 378 Y CA 1.178 59.184 58.100 -0.155 0.000 1.142 378 Y CB -0.785 37.500 38.460 -0.291 0.000 1.006 378 Y HN 0.085 nan 8.280 nan 0.000 0.518 379 G N -0.033 108.835 108.800 0.114 0.000 2.450 379 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 379 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 379 G C 1.541 176.510 174.900 0.116 0.000 1.130 379 G CA 1.101 46.285 45.100 0.140 0.000 0.760 379 G HN 0.372 nan 8.290 nan 0.000 0.557 380 L N 1.000 122.282 121.223 0.099 0.000 2.395 380 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 380 L C 2.496 179.330 176.870 -0.060 0.000 1.130 380 L CA 1.347 56.228 54.840 0.068 0.000 0.826 380 L CB -0.214 41.934 42.059 0.150 0.000 0.941 380 L HN 0.353 nan 8.230 nan 0.000 0.451 381 T N -4.731 109.783 114.554 -0.066 0.000 3.176 381 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 381 T C 0.618 175.313 174.700 -0.007 0.000 1.021 381 T CA -0.398 61.641 62.100 -0.101 0.000 0.905 381 T CB -0.073 68.720 68.868 -0.124 0.000 1.057 381 T HN 0.261 nan 8.240 nan 0.000 0.558 382 N N 1.285 119.999 118.700 0.024 0.000 2.782 382 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 382 N C -0.670 174.864 175.510 0.040 0.000 1.101 382 N CA 0.469 53.538 53.050 0.033 0.000 0.764 382 N CB -1.998 36.500 38.487 0.019 0.000 1.122 382 N HN 0.486 nan 8.380 nan 0.000 0.561 383 N N 0.744 119.485 118.700 0.067 0.000 3.250 383 N HA 0.095 4.835 4.740 -0.000 0.000 0.307 383 N C 1.115 176.624 175.510 -0.002 0.000 1.355 383 N CA 0.450 53.525 53.050 0.041 0.000 1.192 383 N CB 0.112 38.663 38.487 0.107 0.000 1.478 383 N HN 0.401 nan 8.380 nan 0.000 0.543 384 S N -0.671 115.038 115.700 0.015 0.000 2.465 384 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 384 S C 1.698 176.302 174.600 0.007 0.000 1.000 384 S CA 0.859 59.075 58.200 0.026 0.000 0.964 384 S CB 0.159 63.376 63.200 0.028 0.000 0.763 384 S HN 0.390 nan 8.310 nan 0.000 0.512 385 K N 0.698 121.083 120.400 -0.024 0.000 2.137 385 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 385 K C 1.930 178.497 176.600 -0.056 0.000 1.052 385 K CA 0.561 56.831 56.287 -0.028 0.000 0.961 385 K CB -0.117 32.366 32.500 -0.029 0.000 0.741 385 K HN 0.378 nan 8.250 nan 0.000 0.452 386 L N 0.400 121.532 121.223 -0.152 0.000 2.418 386 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 386 L C 2.281 178.991 176.870 -0.266 0.000 1.125 386 L CA 0.541 55.219 54.840 -0.270 0.000 0.835 386 L CB -0.177 41.460 42.059 -0.704 0.000 0.953 386 L HN 0.235 nan 8.230 nan 0.000 0.454 387 A N -0.414 122.291 122.820 -0.192 0.000 1.968 387 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 387 A C 2.243 179.792 177.584 -0.059 0.000 1.169 387 A CA 1.134 53.063 52.037 -0.180 0.000 0.638 387 A CB -0.242 18.751 19.000 -0.011 0.000 0.812 387 A HN 0.307 nan 8.150 nan 0.000 0.446 388 E N 0.527 120.763 120.200 0.060 0.000 2.017 388 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 388 E C 2.233 178.894 176.600 0.102 0.000 0.997 388 E CA 1.106 57.575 56.400 0.116 0.000 0.804 388 E CB -0.308 29.430 29.700 0.062 0.000 0.757 388 E HN 0.580 nan 8.360 nan 0.000 0.448 389 R N -0.807 119.744 120.500 0.084 0.000 2.119 389 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 389 R C 2.522 178.835 176.300 0.021 0.000 1.146 389 R CA 1.954 58.084 56.100 0.049 0.000 0.962 389 R CB -0.456 29.872 30.300 0.047 0.000 0.863 389 R HN 0.248 nan 8.270 nan 0.000 0.442 390 F N -1.057 118.814 119.950 -0.132 0.000 2.187 390 F HA -0.088 4.439 4.527 0.000 0.000 0.295 390 F C 2.038 177.783 175.800 -0.091 0.000 1.091 390 F CA 0.499 58.415 58.000 -0.140 0.000 1.308 390 F CB -0.239 38.628 39.000 -0.221 0.000 1.030 390 F HN -0.108 nan 8.300 nan 0.000 0.487 391 F N 0.723 120.754 119.950 0.134 0.000 2.134 391 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 391 F C 2.878 178.650 175.800 -0.047 0.000 1.097 391 F CA 1.291 59.295 58.000 0.007 0.000 1.264 391 F CB -1.505 37.464 39.000 -0.051 0.000 1.001 391 F HN -0.025 nan 8.300 nan 0.000 0.479 392 S N -0.524 115.258 115.700 0.137 0.000 2.402 392 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 392 S C 1.846 176.446 174.600 0.000 0.000 1.021 392 S CA 1.080 59.292 58.200 0.020 0.000 0.974 392 S CB -0.737 62.462 63.200 -0.002 0.000 0.800 392 S HN 0.516 nan 8.310 nan 0.000 0.484 393 Q N 0.770 120.565 119.800 -0.008 0.000 2.167 393 Q HA 0.070 4.409 4.340 -0.000 0.000 0.202 393 Q C 2.505 178.518 176.000 0.022 0.000 0.970 393 Q CA 1.338 57.118 55.803 -0.038 0.000 0.855 393 Q CB -0.414 28.242 28.738 -0.138 0.000 0.911 393 Q HN 0.817 nan 8.270 nan 0.000 0.438 394 A N 0.320 123.190 122.820 0.083 0.000 1.930 394 A HA -0.047 4.272 4.320 -0.000 0.000 0.215 394 A C 1.965 179.597 177.584 0.079 0.000 1.176 394 A CA 0.564 52.698 52.037 0.163 0.000 0.632 394 A CB -0.330 18.820 19.000 0.249 0.000 0.819 394 A HN 0.247 nan 8.150 nan 0.000 0.445 395 L N 0.604 121.840 121.223 0.022 0.000 2.093 395 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 395 L C 2.772 179.603 176.870 -0.065 0.000 1.085 395 L CA 1.473 56.281 54.840 -0.053 0.000 0.755 395 L CB -0.303 41.691 42.059 -0.109 0.000 0.904 395 L HN 0.545 nan 8.230 nan 0.000 0.435 396 S N -0.840 114.833 115.700 -0.045 0.000 2.547 396 S HA -0.045 4.424 4.470 -0.000 0.000 0.235 396 S C 1.623 176.193 174.600 -0.050 0.000 0.980 396 S CA 0.657 58.831 58.200 -0.044 0.000 0.941 396 S CB -0.378 62.801 63.200 -0.034 0.000 0.763 396 S HN 0.363 nan 8.310 nan 0.000 0.532 397 I N 0.851 121.384 120.570 -0.061 0.000 3.025 397 I HA 0.244 4.414 4.170 -0.000 0.000 0.236 397 I C 1.350 177.357 176.117 -0.184 0.000 1.063 397 I CA 0.505 61.751 61.300 -0.090 0.000 1.476 397 I CB -0.216 37.771 38.000 -0.021 0.000 1.331 397 I HN 0.318 nan 8.210 nan 0.000 0.457 398 A N 1.618 124.226 122.820 -0.355 0.000 2.937 398 A HA 0.433 4.753 4.320 -0.000 0.000 0.338 398 A C -2.004 175.466 177.584 -0.191 0.000 1.273 398 A CA -1.265 50.577 52.037 -0.326 0.000 0.937 398 A CB -0.357 18.308 19.000 -0.559 0.000 1.133 398 A HN 0.099 nan 8.150 nan 0.000 0.491 399 P HA -0.093 nan 4.420 nan 0.000 0.225 399 P C 0.567 177.821 177.300 -0.077 0.000 1.148 399 P CA 1.053 64.099 63.100 -0.090 0.000 0.779 399 P CB 0.371 32.032 31.700 -0.065 0.000 0.780 400 E N -0.371 119.778 120.200 -0.085 0.000 2.368 400 E HA 0.048 4.398 4.350 -0.000 0.000 0.188 400 E C -0.013 176.521 176.600 -0.110 0.000 1.061 400 E CA 0.171 56.521 56.400 -0.083 0.000 0.933 400 E CB -0.602 29.050 29.700 -0.080 0.000 1.091 400 E HN 0.303 nan 8.360 nan 0.000 0.458 401 D N 1.358 121.698 120.400 -0.100 0.000 2.347 401 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 401 D C -1.695 174.517 176.300 -0.147 0.000 1.149 401 D CA -2.190 51.744 54.000 -0.109 0.000 0.850 401 D CB 1.935 42.758 40.800 0.038 0.000 1.061 401 D HN -0.162 nan 8.370 nan 0.000 0.487 402 P HA -0.154 nan 4.420 nan 0.000 0.213 402 P C 1.376 178.617 177.300 -0.099 0.000 1.170 402 P CA 1.014 63.950 63.100 -0.275 0.000 0.902 402 P CB 0.032 31.384 31.700 -0.580 0.000 0.789 403 F N -0.711 119.246 119.950 0.012 0.000 2.091 403 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 403 F C 1.783 177.581 175.800 -0.003 0.000 1.103 403 F CA 0.255 58.263 58.000 0.012 0.000 1.228 403 F CB -2.049 36.941 39.000 -0.017 0.000 0.984 403 F HN -0.250 nan 8.300 nan 0.000 0.477 407 E N 1.720 122.026 120.200 0.176 0.000 2.147 407 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 407 E C 2.278 178.610 176.600 -0.446 0.000 1.005 407 E CA 1.438 57.841 56.400 0.006 0.000 0.810 407 E CB -0.575 29.147 29.700 0.037 0.000 0.736 407 E HN 0.258 nan 8.360 nan 0.000 0.460 408 V N 1.404 120.807 119.914 -0.851 0.000 2.282 408 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 408 V C 2.437 178.201 176.094 -0.550 0.000 1.057 408 V CA 2.286 63.963 62.300 -1.038 0.000 1.032 408 V CB -1.183 30.110 31.823 -0.884 0.000 0.645 408 V HN 0.416 nan 8.190 nan 0.000 0.447 409 G N -0.760 107.675 108.800 -0.609 0.000 2.433 409 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 409 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 409 G C 1.699 176.187 174.900 -0.686 0.000 1.186 409 G CA 1.097 45.692 45.100 -0.841 0.000 0.779 409 G HN 0.326 nan 8.290 nan 0.000 0.543 410 V N 0.613 120.162 119.914 -0.609 0.000 2.222 410 V HA -0.279 3.840 4.120 -0.000 0.000 0.252 410 V C 3.091 179.264 176.094 0.130 0.000 1.060 410 V CA 2.086 64.401 62.300 0.026 0.000 1.027 410 V CB -0.789 31.133 31.823 0.166 0.000 0.644 410 V HN 0.249 nan 8.190 nan 0.000 0.448 411 V N 0.023 119.982 119.914 0.074 0.000 2.282 411 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 411 V C 2.669 178.840 176.094 0.128 0.000 1.057 411 V CA 2.329 64.717 62.300 0.146 0.000 1.032 411 V CB -1.295 30.660 31.823 0.221 0.000 0.645 411 V HN 0.634 nan 8.190 nan 0.000 0.447 412 A N -0.864 121.988 122.820 0.053 0.000 1.978 412 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 412 A C 2.106 179.739 177.584 0.082 0.000 1.170 412 A CA 2.160 54.221 52.037 0.041 0.000 0.636 412 A CB -0.769 18.234 19.000 0.006 0.000 0.810 412 A HN 0.564 nan 8.150 nan 0.000 0.448 413 F N 0.619 120.613 119.950 0.073 0.000 2.095 413 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 413 F C 2.470 178.334 175.800 0.106 0.000 1.104 413 F CA 2.336 60.447 58.000 0.185 0.000 1.232 413 F CB -0.146 39.057 39.000 0.338 0.000 0.987 413 F HN 0.305 nan 8.300 nan 0.000 0.475 414 Q N -0.188 119.837 119.800 0.375 0.000 2.472 414 Q HA -0.088 4.252 4.340 -0.000 0.000 0.208 414 Q C 1.497 177.541 176.000 0.073 0.000 0.958 414 Q CA 0.399 56.366 55.803 0.273 0.000 0.932 414 Q CB -0.179 28.724 28.738 0.277 0.000 1.007 414 Q HN 0.480 nan 8.270 nan 0.000 0.508 415 N N -0.178 118.510 118.700 -0.020 0.000 2.207 415 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 415 N C 1.355 176.720 175.510 -0.241 0.000 1.020 415 N CA 1.608 54.603 53.050 -0.092 0.000 0.858 415 N CB 0.483 38.921 38.487 -0.082 0.000 0.991 415 N HN 0.422 nan 8.380 nan 0.000 0.427 416 G N 0.082 108.579 108.800 -0.506 0.000 2.672 416 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.197 416 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.197 416 G C -0.250 173.801 174.900 -1.414 0.000 0.995 416 G CA -0.433 44.070 45.100 -0.995 0.000 0.754 416 G HN 0.244 nan 8.290 nan 0.000 0.505 417 E N 1.769 121.513 120.200 -0.760 0.000 2.346 417 E HA 0.194 4.543 4.350 -0.000 0.000 0.317 417 E C 1.230 177.630 176.600 -0.332 0.000 1.404 417 E CA -0.636 55.480 56.400 -0.472 0.000 1.534 417 E CB -0.264 29.309 29.700 -0.213 0.000 1.309 417 E HN 0.560 nan 8.360 nan 0.000 0.499 418 W N 0.945 122.173 121.300 -0.120 0.000 2.341 418 W HA -0.269 4.391 4.660 -0.000 0.000 0.283 418 W C 2.211 178.733 176.519 0.004 0.000 1.215 418 W CA 1.316 58.595 57.345 -0.109 0.000 1.211 418 W CB -0.872 28.468 29.460 -0.200 0.000 1.131 418 W HN 0.395 nan 8.180 nan 0.000 0.552 419 K N 1.082 121.584 120.400 0.169 0.000 2.002 419 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 419 K C 1.880 178.523 176.600 0.071 0.000 1.048 419 K CA 2.498 58.852 56.287 0.112 0.000 0.930 419 K CB -1.733 30.807 32.500 0.068 0.000 0.714 419 K HN 0.334 nan 8.250 nan 0.000 0.438 420 T N -2.213 112.367 114.554 0.043 0.000 3.055 420 T HA 0.318 4.668 4.350 -0.000 0.000 0.265 420 T C 2.239 176.988 174.700 0.082 0.000 1.111 420 T CA 1.026 63.149 62.100 0.038 0.000 1.118 420 T CB -0.097 68.796 68.868 0.042 0.000 0.909 420 T HN 0.476 nan 8.240 nan 0.000 0.501 421 A N 2.309 125.208 122.820 0.132 0.000 1.883 421 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 421 A C 2.284 180.036 177.584 0.280 0.000 1.186 421 A CA 1.812 53.976 52.037 0.212 0.000 0.624 421 A CB -0.975 18.277 19.000 0.420 0.000 0.822 421 A HN 0.659 nan 8.150 nan 0.000 0.444 422 E N 0.315 120.671 120.200 0.259 0.000 2.273 422 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 422 E C 1.854 178.504 176.600 0.083 0.000 1.002 422 E CA 1.615 58.132 56.400 0.195 0.000 0.828 422 E CB -0.135 29.632 29.700 0.112 0.000 0.747 422 E HN 0.787 nan 8.360 nan 0.000 0.491 423 K N -0.431 119.947 120.400 -0.036 0.000 1.995 423 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 423 K C 1.635 178.088 176.600 -0.244 0.000 1.041 423 K CA 1.333 57.472 56.287 -0.247 0.000 0.942 423 K CB -0.735 31.465 32.500 -0.499 0.000 0.731 423 K HN 0.154 nan 8.250 nan 0.000 0.439 424 W N -0.357 120.922 121.300 -0.034 0.000 2.699 424 W HA 0.090 4.750 4.660 -0.000 0.000 0.249 424 W C 1.414 177.885 176.519 -0.081 0.000 1.280 424 W CA -0.564 56.727 57.345 -0.089 0.000 1.345 424 W CB -0.031 29.325 29.460 -0.173 0.000 1.128 424 W HN 0.062 nan 8.180 nan 0.000 0.642 425 F N -0.211 119.786 119.950 0.078 0.000 2.456 425 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 425 F C 1.826 177.606 175.800 -0.033 0.000 1.104 425 F CA 0.995 58.981 58.000 -0.023 0.000 1.435 425 F CB -0.462 38.500 39.000 -0.065 0.000 1.078 425 F HN -0.147 nan 8.300 nan 0.000 0.546 426 L N -1.250 120.070 121.223 0.162 0.000 2.357 426 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 426 L C 1.707 178.623 176.870 0.076 0.000 1.075 426 L CA 0.381 55.271 54.840 0.084 0.000 0.830 426 L CB -0.346 41.733 42.059 0.034 0.000 0.996 426 L HN -0.182 nan 8.230 nan 0.000 0.467 427 D N 0.716 121.162 120.400 0.077 0.000 2.263 427 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 427 D C 2.135 178.499 176.300 0.105 0.000 0.971 427 D CA 1.169 55.224 54.000 0.092 0.000 0.867 427 D CB 0.147 41.056 40.800 0.181 0.000 0.929 427 D HN 0.294 nan 8.370 nan 0.000 0.492 428 A N 0.736 123.634 122.820 0.129 0.000 1.873 428 A HA -0.129 4.190 4.320 -0.000 0.000 0.215 428 A C 1.977 179.589 177.584 0.046 0.000 1.186 428 A CA 0.752 52.852 52.037 0.106 0.000 0.616 428 A CB -0.555 18.563 19.000 0.197 0.000 0.823 428 A HN 0.216 nan 8.150 nan 0.000 0.442 429 L N 0.590 121.858 121.223 0.075 0.000 2.465 429 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 429 L C 0.696 177.567 176.870 0.001 0.000 1.145 429 L CA 1.141 56.005 54.840 0.040 0.000 0.834 429 L CB -0.930 41.187 42.059 0.096 0.000 0.944 429 L HN 0.457 nan 8.230 nan 0.000 0.451 430 E N 0.281 120.487 120.200 0.011 0.000 2.594 430 E HA 0.257 4.607 4.350 -0.000 0.000 0.300 430 E C 1.017 177.598 176.600 -0.031 0.000 1.568 430 E CA 0.594 56.992 56.400 -0.005 0.000 1.811 430 E CB -0.138 29.569 29.700 0.011 0.000 1.458 430 E HN 0.423 nan 8.360 nan 0.000 0.470 431 K N -1.068 119.289 120.400 -0.071 0.000 1.266 431 K HA 0.051 4.371 4.320 -0.000 0.000 0.084 431 K C 1.246 177.729 176.600 -0.194 0.000 2.319 431 K CA 0.482 56.699 56.287 -0.116 0.000 0.984 431 K CB -1.458 30.976 32.500 -0.111 0.000 2.557 431 K HN 0.136 nan 8.250 nan 0.000 0.330 432 I N 0.420 120.864 120.570 -0.210 0.000 2.703 432 I HA 0.657 4.827 4.170 -0.000 0.000 0.259 432 I C 2.185 178.119 176.117 -0.304 0.000 1.151 432 I CA 2.639 63.742 61.300 -0.329 0.000 1.470 432 I CB -0.121 37.676 38.000 -0.339 0.000 1.112 432 I HN 1.094 nan 8.210 nan 0.000 0.437 433 K N -0.491 119.795 120.400 -0.190 0.000 2.614 433 K HA 0.779 5.099 4.320 -0.000 0.000 0.198 433 K C 1.552 178.108 176.600 -0.074 0.000 1.338 433 K CA 0.948 57.150 56.287 -0.142 0.000 1.066 433 K CB -0.792 31.634 32.500 -0.125 0.000 1.119 433 K HN 1.194 nan 8.250 nan 0.000 0.609 434 A N 0.702 123.481 122.820 -0.068 0.000 1.850 434 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 434 A C 2.509 180.066 177.584 -0.045 0.000 1.208 434 A CA 2.496 54.509 52.037 -0.041 0.000 0.609 434 A CB -0.373 18.608 19.000 -0.031 0.000 0.860 434 A HN 1.211 nan 8.150 nan 0.000 0.448 435 I N -2.001 118.532 120.570 -0.062 0.000 3.345 435 I HA 0.458 4.628 4.170 -0.000 0.000 0.258 435 I C 2.268 178.343 176.117 -0.070 0.000 1.134 435 I CA 1.122 62.389 61.300 -0.055 0.000 1.457 435 I CB -1.574 36.396 38.000 -0.049 0.000 1.425 435 I HN 0.387 nan 8.210 nan 0.000 0.461 436 G N 2.048 110.784 108.800 -0.107 0.000 3.028 436 G HA2 0.265 4.225 3.960 -0.000 0.000 0.205 436 G HA3 0.265 4.225 3.960 -0.000 0.000 0.205 436 G C 0.604 175.412 174.900 -0.153 0.000 1.182 436 G CA 0.725 45.743 45.100 -0.136 0.000 0.860 436 G HN 1.205 nan 8.290 nan 0.000 0.507 437 N N -0.255 118.376 118.700 -0.115 0.000 2.412 437 N HA 0.463 5.203 4.740 -0.000 0.000 0.258 437 N C 0.384 175.848 175.510 -0.078 0.000 1.236 437 N CA 0.647 53.633 53.050 -0.106 0.000 0.882 437 N CB -0.117 38.330 38.487 -0.066 0.000 1.066 437 N HN 0.770 nan 8.380 nan 0.000 0.465 438 E N -0.408 119.742 120.200 -0.084 0.000 3.554 438 E HA 0.696 5.046 4.350 -0.000 0.000 0.286 438 E C 0.509 177.096 176.600 -0.022 0.000 1.173 438 E CA 0.251 56.628 56.400 -0.037 0.000 1.117 438 E CB -0.465 29.218 29.700 -0.028 0.000 1.323 438 E HN 2.508 nan 8.360 nan 0.000 0.394 439 V N -0.306 119.602 119.914 -0.011 0.000 6.016 439 V HA 0.048 4.167 4.120 -0.000 0.000 0.265 439 V C 0.998 177.098 176.094 0.010 0.000 0.621 439 V CA 1.996 64.307 62.300 0.019 0.000 0.592 439 V CB -2.330 29.517 31.823 0.040 0.000 0.298 439 V HN 1.891 nan 8.190 nan 0.000 0.615 440 T N 0.094 114.606 114.554 -0.070 0.000 2.640 440 T HA 0.668 5.018 4.350 -0.000 0.000 0.252 440 T C 1.311 176.085 174.700 0.123 0.000 1.038 440 T CA 1.727 63.694 62.100 -0.221 0.000 1.307 440 T CB 0.080 68.625 68.868 -0.538 0.000 1.014 440 T HN 2.601 nan 8.240 nan 0.000 0.523 441 V N 0.081 120.140 119.914 0.241 0.000 3.410 441 V HA 0.488 4.608 4.120 -0.000 0.000 0.257 441 V C 0.603 176.864 176.094 0.280 0.000 1.757 441 V CA 0.517 63.026 62.300 0.349 0.000 1.047 441 V CB -0.738 31.200 31.823 0.192 0.000 0.915 441 V HN 0.925 nan 8.190 nan 0.000 0.371 442 D N 1.045 121.580 120.400 0.225 0.000 2.317 442 D HA 0.626 5.266 4.640 -0.000 0.000 0.252 442 D C 0.934 177.357 176.300 0.206 0.000 1.174 442 D CA 0.642 54.742 54.000 0.167 0.000 0.866 442 D CB 0.702 41.576 40.800 0.123 0.000 1.127 442 D HN 2.129 nan 8.370 nan 0.000 0.467 443 K N -0.246 120.233 120.400 0.133 0.000 2.975 443 K HA -0.051 4.269 4.320 -0.000 0.000 0.257 443 K C -0.097 176.620 176.600 0.195 0.000 1.005 443 K CA 1.816 58.162 56.287 0.098 0.000 0.738 443 K CB -2.511 30.015 32.500 0.044 0.000 1.236 443 K HN 1.499 nan 8.250 nan 0.000 0.483 444 W N -1.474 119.828 121.300 0.003 0.000 3.074 444 W HA 0.604 5.264 4.660 0.000 0.000 0.332 444 W C 0.606 177.139 176.519 0.024 0.000 1.253 444 W CA 0.181 57.539 57.345 0.021 0.000 1.180 444 W CB 1.250 30.747 29.460 0.063 0.000 1.445 444 W HN 0.456 nan 8.180 nan 0.000 0.573 445 E N 1.315 120.514 120.200 -1.669 0.000 1.257 445 E HA -0.092 4.258 4.350 -0.000 0.000 0.215 445 E C -1.704 174.134 176.600 -1.269 0.000 1.056 445 E CA 0.769 56.292 56.400 -1.462 0.000 1.083 445 E CB -0.918 28.445 29.700 -0.562 0.000 4.721 445 E HN 0.232 nan 8.360 nan 0.000 0.671 446 P HA -0.226 nan 4.420 nan 0.000 0.218 446 P C 1.913 179.097 177.300 -0.193 0.000 1.132 446 P CA 2.566 65.466 63.100 -0.334 0.000 0.968 446 P CB -0.422 31.188 31.700 -0.150 0.000 0.783 447 L N -1.110 120.138 121.223 0.042 0.000 2.167 447 L HA -0.282 4.058 4.340 -0.000 0.000 0.241 447 L C 2.376 179.212 176.870 -0.057 0.000 1.123 447 L CA 2.018 57.007 54.840 0.248 0.000 0.849 447 L CB -1.612 40.821 42.059 0.625 0.000 0.947 447 L HN -0.042 nan 8.230 nan 0.000 0.449 448 L N -0.166 121.004 121.223 -0.088 0.000 1.990 448 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 448 L C 2.481 179.197 176.870 -0.257 0.000 1.072 448 L CA 2.084 56.846 54.840 -0.130 0.000 0.755 448 L CB -0.950 41.082 42.059 -0.045 0.000 0.889 448 L HN 0.718 nan 8.230 nan 0.000 0.432 449 N N 0.036 118.607 118.700 -0.216 0.000 2.258 449 N HA -0.248 4.492 4.740 -0.000 0.000 0.187 449 N C 1.214 176.577 175.510 -0.245 0.000 1.012 449 N CA 1.821 54.732 53.050 -0.231 0.000 0.870 449 N CB -0.722 37.776 38.487 0.020 0.000 0.977 449 N HN 0.515 nan 8.380 nan 0.000 0.434 450 N N 0.735 119.258 118.700 -0.295 0.000 2.080 450 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 450 N C 1.690 176.837 175.510 -0.605 0.000 1.036 450 N CA 1.397 54.176 53.050 -0.451 0.000 0.846 450 N CB -0.274 37.792 38.487 -0.702 0.000 1.015 450 N HN 0.232 nan 8.380 nan 0.000 0.423 451 L N 0.830 121.581 121.223 -0.786 0.000 2.447 451 L HA -0.036 4.303 4.340 -0.000 0.000 0.225 451 L C 2.385 178.901 176.870 -0.592 0.000 1.148 451 L CA 1.086 55.436 54.840 -0.816 0.000 0.808 451 L CB -0.736 40.579 42.059 -1.239 0.000 0.928 451 L HN 0.185 nan 8.230 nan 0.000 0.448 452 G N -2.056 106.423 108.800 -0.535 0.000 2.453 452 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 452 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 452 G C 1.474 176.222 174.900 -0.253 0.000 1.147 452 G CA 0.014 44.832 45.100 -0.470 0.000 0.802 452 G HN 0.434 nan 8.290 nan 0.000 0.535 453 H N -0.082 118.897 119.070 -0.153 0.000 2.502 453 H HA 0.063 4.619 4.556 -0.000 0.000 0.283 453 H C 2.617 178.062 175.328 0.196 0.000 1.015 453 H CA 0.894 56.960 56.048 0.029 0.000 1.298 453 H CB 0.363 30.045 29.762 -0.134 0.000 1.411 453 H HN 0.207 nan 8.280 nan 0.000 0.556 454 V N -0.120 119.913 119.914 0.199 0.000 2.302 454 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 454 V C 2.623 178.797 176.094 0.133 0.000 1.036 454 V CA 1.340 63.824 62.300 0.307 0.000 1.020 454 V CB -0.512 31.399 31.823 0.148 0.000 0.657 454 V HN 0.449 nan 8.190 nan 0.000 0.453 455 C N -0.198 119.130 119.300 0.047 0.000 2.464 455 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 455 C C 2.818 177.792 174.990 -0.026 0.000 1.375 455 C CA 0.632 59.660 59.018 0.016 0.000 1.761 455 C CB -1.143 26.628 27.740 0.051 0.000 1.944 455 C HN 0.548 nan 8.230 nan 0.000 0.509 456 R N 1.319 121.841 120.500 0.037 0.000 2.189 456 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 456 R C 1.907 178.216 176.300 0.016 0.000 1.092 456 R CA 1.124 57.290 56.100 0.111 0.000 0.989 456 R CB -0.129 30.268 30.300 0.163 0.000 0.876 456 R HN 0.472 nan 8.270 nan 0.000 0.457 457 K N 0.176 120.514 120.400 -0.102 0.000 2.314 457 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 457 K C 1.653 177.978 176.600 -0.458 0.000 1.045 457 K CA 0.394 56.444 56.287 -0.395 0.000 0.988 457 K CB 0.241 32.285 32.500 -0.761 0.000 0.783 457 K HN 0.219 nan 8.250 nan 0.000 0.484 458 L N 0.583 121.659 121.223 -0.245 0.000 2.610 458 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 458 L C 0.623 177.352 176.870 -0.236 0.000 1.149 458 L CA 0.600 55.347 54.840 -0.156 0.000 0.872 458 L CB -0.174 41.853 42.059 -0.053 0.000 0.992 458 L HN 0.131 nan 8.230 nan 0.000 0.447 459 K N -1.131 119.053 120.400 -0.360 0.000 3.587 459 K HA -0.209 4.111 4.320 -0.000 0.000 0.294 459 K C 0.183 176.209 176.600 -0.956 0.000 1.279 459 K CA 0.998 56.865 56.287 -0.701 0.000 1.004 459 K CB -0.934 31.292 32.500 -0.457 0.000 1.276 459 K HN 0.202 nan 8.250 nan 0.000 0.459 460 K N 1.468 121.586 120.400 -0.468 0.000 1.981 460 K HA -0.063 4.257 4.320 -0.000 0.000 0.220 460 K C 0.300 176.758 176.600 -0.237 0.000 1.176 460 K CA 0.136 56.243 56.287 -0.301 0.000 1.181 460 K CB -0.138 32.286 32.500 -0.126 0.000 1.218 460 K HN 0.184 nan 8.250 nan 0.000 0.260 461 Y N 0.714 120.968 120.300 -0.076 0.000 2.206 461 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 461 Y C 2.443 178.287 175.900 -0.094 0.000 1.123 461 Y CA 0.659 58.698 58.100 -0.102 0.000 1.142 461 Y CB -0.825 37.553 38.460 -0.136 0.000 1.006 461 Y HN 0.539 nan 8.280 nan 0.000 0.518 462 A N 0.495 123.346 122.820 0.052 0.000 1.894 462 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 462 A C 2.093 179.657 177.584 -0.034 0.000 1.237 462 A CA 2.471 54.504 52.037 -0.007 0.000 0.660 462 A CB -0.958 18.025 19.000 -0.028 0.000 0.835 462 A HN 0.551 nan 8.150 nan 0.000 0.461 463 E N -1.253 118.930 120.200 -0.028 0.000 2.511 463 E HA 0.173 4.523 4.350 -0.000 0.000 0.196 463 E C 1.805 178.433 176.600 0.047 0.000 1.066 463 E CA 0.424 56.809 56.400 -0.025 0.000 0.871 463 E CB -0.080 29.637 29.700 0.027 0.000 0.863 463 E HN 0.640 nan 8.360 nan 0.000 0.520 464 A N 0.016 122.866 122.820 0.049 0.000 1.963 464 A HA 0.052 4.371 4.320 -0.000 0.000 0.207 464 A C 1.882 179.479 177.584 0.022 0.000 1.243 464 A CA -0.050 52.031 52.037 0.074 0.000 0.728 464 A CB -0.167 18.875 19.000 0.070 0.000 0.895 464 A HN 0.144 nan 8.150 nan 0.000 0.467 465 L N 0.559 121.767 121.223 -0.024 0.000 2.137 465 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 465 L C 1.828 178.651 176.870 -0.079 0.000 1.085 465 L CA 1.719 56.511 54.840 -0.080 0.000 0.760 465 L CB -0.537 41.454 42.059 -0.113 0.000 0.893 465 L HN 0.320 nan 8.230 nan 0.000 0.434 466 D N -1.281 119.045 120.400 -0.124 0.000 2.077 466 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 466 D C 2.145 178.313 176.300 -0.220 0.000 0.986 466 D CA 1.575 55.441 54.000 -0.223 0.000 0.829 466 D CB -0.428 40.133 40.800 -0.400 0.000 0.983 466 D HN 0.270 nan 8.370 nan 0.000 0.453 467 Y N 0.687 120.904 120.300 -0.137 0.000 2.145 467 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 467 Y C 2.629 178.417 175.900 -0.187 0.000 1.145 467 Y CA 1.103 59.093 58.100 -0.183 0.000 1.148 467 Y CB -0.604 37.694 38.460 -0.269 0.000 0.981 467 Y HN 0.209 nan 8.280 nan 0.000 0.507 468 H N -0.029 119.047 119.070 0.010 0.000 2.422 468 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 468 H C 2.389 177.667 175.328 -0.084 0.000 1.098 468 H CA 1.525 57.525 56.048 -0.079 0.000 1.315 468 H CB -0.158 29.517 29.762 -0.146 0.000 1.382 468 H HN 0.309 nan 8.280 nan 0.000 0.523 469 R N 1.142 121.663 120.500 0.036 0.000 2.103 469 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 469 R C 2.097 178.393 176.300 -0.008 0.000 1.132 469 R CA 1.947 58.047 56.100 -0.001 0.000 0.925 469 R CB -0.144 30.140 30.300 -0.027 0.000 0.842 469 R HN 0.367 nan 8.270 nan 0.000 0.430 470 Q N -0.487 119.305 119.800 -0.013 0.000 2.181 470 Q HA -0.136 4.203 4.340 -0.000 0.000 0.205 470 Q C 2.043 178.031 176.000 -0.020 0.000 0.980 470 Q CA 1.755 57.555 55.803 -0.005 0.000 0.862 470 Q CB -0.115 28.633 28.738 0.015 0.000 0.905 470 Q HN 0.517 nan 8.270 nan 0.000 0.429 471 A N 0.370 123.173 122.820 -0.029 0.000 1.969 471 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 471 A C 1.949 179.480 177.584 -0.089 0.000 1.169 471 A CA 0.861 52.854 52.037 -0.074 0.000 0.635 471 A CB -0.434 18.538 19.000 -0.047 0.000 0.810 471 A HN 0.314 nan 8.150 nan 0.000 0.445 472 L N -0.591 120.590 121.223 -0.071 0.000 2.109 472 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 472 L C 2.441 179.271 176.870 -0.066 0.000 1.086 472 L CA 0.816 55.595 54.840 -0.101 0.000 0.760 472 L CB -0.405 41.592 42.059 -0.103 0.000 0.910 472 L HN 0.241 nan 8.230 nan 0.000 0.437 473 V N 0.493 120.384 119.914 -0.037 0.000 2.453 473 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 473 V C 2.204 178.287 176.094 -0.019 0.000 1.068 473 V CA 1.680 63.971 62.300 -0.017 0.000 1.070 473 V CB -0.376 31.446 31.823 -0.000 0.000 0.664 473 V HN 0.403 nan 8.190 nan 0.000 0.461 474 L N -1.556 119.639 121.223 -0.046 0.000 2.316 474 L HA 0.284 4.624 4.340 -0.000 0.000 0.207 474 L C 0.817 177.647 176.870 -0.066 0.000 1.070 474 L CA 0.764 55.573 54.840 -0.050 0.000 0.820 474 L CB 0.176 42.169 42.059 -0.111 0.000 0.992 474 L HN 0.166 nan 8.230 nan 0.000 0.466 475 I N 0.531 121.044 120.570 -0.096 0.000 2.641 475 I HA 0.181 4.350 4.170 -0.000 0.000 0.275 475 I C -1.945 174.106 176.117 -0.110 0.000 1.129 475 I CA -1.279 59.966 61.300 -0.092 0.000 1.094 475 I CB 1.978 39.911 38.000 -0.112 0.000 1.232 475 I HN -0.218 nan 8.210 nan 0.000 0.503 476 P HA -0.189 nan 4.420 nan 0.000 0.219 476 P C 0.873 178.101 177.300 -0.120 0.000 1.146 476 P CA 1.206 64.251 63.100 -0.090 0.000 0.808 476 P CB 0.102 31.785 31.700 -0.027 0.000 0.779 477 Q N -1.257 118.499 119.800 -0.073 0.000 2.242 477 Q HA 0.116 4.455 4.340 -0.000 0.000 0.246 477 Q C -0.354 175.618 176.000 -0.047 0.000 0.883 477 Q CA -0.088 55.707 55.803 -0.014 0.000 0.984 477 Q CB -0.840 27.915 28.738 0.028 0.000 1.096 477 Q HN 0.074 nan 8.270 nan 0.000 0.452 478 N N 0.913 119.495 118.700 -0.196 0.000 2.414 478 N HA 0.313 5.052 4.740 -0.000 0.000 0.256 478 N C 0.449 175.893 175.510 -0.110 0.000 1.029 478 N CA 0.244 53.202 53.050 -0.153 0.000 0.948 478 N CB 1.584 39.965 38.487 -0.177 0.000 1.102 478 N HN 0.270 nan 8.380 nan 0.000 0.496 479 A N 2.945 125.798 122.820 0.054 0.000 1.858 479 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 479 A C 2.140 179.798 177.584 0.123 0.000 1.190 479 A CA 2.178 54.320 52.037 0.175 0.000 0.617 479 A CB -0.980 18.094 19.000 0.124 0.000 0.827 479 A HN 0.757 nan 8.150 nan 0.000 0.443 480 S N 0.428 116.144 115.700 0.027 0.000 2.365 480 S HA -0.279 4.191 4.470 -0.000 0.000 0.221 480 S C 2.133 176.695 174.600 -0.063 0.000 1.037 480 S CA 2.650 60.843 58.200 -0.012 0.000 1.060 480 S CB -1.955 61.232 63.200 -0.022 0.000 0.974 480 S HN 0.966 nan 8.310 nan 0.000 0.427 481 T N -0.830 113.655 114.554 -0.115 0.000 2.721 481 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 481 T C 1.616 176.197 174.700 -0.198 0.000 1.038 481 T CA 1.630 63.599 62.100 -0.218 0.000 1.145 481 T CB -1.015 67.735 68.868 -0.197 0.000 0.858 481 T HN 0.390 nan 8.240 nan 0.000 0.459 482 Y N 2.009 122.279 120.300 -0.049 0.000 2.049 482 Y HA -0.084 4.465 4.550 -0.000 0.000 0.277 482 Y C 3.318 179.212 175.900 -0.011 0.000 1.143 482 Y CA 0.669 58.787 58.100 0.030 0.000 1.115 482 Y CB -1.414 37.097 38.460 0.085 0.000 0.975 482 Y HN 0.391 nan 8.280 nan 0.000 0.487 483 S N 0.035 115.868 115.700 0.223 0.000 2.380 483 S HA -0.352 4.118 4.470 -0.000 0.000 0.229 483 S C 2.337 176.932 174.600 -0.008 0.000 1.050 483 S CA 2.215 60.544 58.200 0.214 0.000 1.100 483 S CB -0.921 62.370 63.200 0.152 0.000 0.984 483 S HN 0.485 nan 8.310 nan 0.000 0.434 484 A N 1.061 123.751 122.820 -0.216 0.000 1.958 484 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 484 A C 2.239 179.574 177.584 -0.416 0.000 1.178 484 A CA 1.912 53.696 52.037 -0.421 0.000 0.642 484 A CB -0.886 17.541 19.000 -0.955 0.000 0.816 484 A HN 0.705 nan 8.150 nan 0.000 0.453 485 I N -0.895 119.416 120.570 -0.431 0.000 2.353 485 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 485 I C 2.623 178.382 176.117 -0.598 0.000 1.119 485 I CA 0.924 61.905 61.300 -0.532 0.000 1.417 485 I CB -0.449 37.227 38.000 -0.540 0.000 1.078 485 I HN 0.389 nan 8.210 nan 0.000 0.421 486 G N -0.157 108.351 108.800 -0.487 0.000 2.403 486 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 486 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 486 G C 1.603 176.202 174.900 -0.502 0.000 1.154 486 G CA 0.306 45.020 45.100 -0.642 0.000 0.784 486 G HN 0.276 nan 8.290 nan 0.000 0.538 487 Y N 1.728 121.797 120.300 -0.385 0.000 2.181 487 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 487 Y C 2.598 178.396 175.900 -0.169 0.000 1.146 487 Y CA 0.934 59.056 58.100 0.036 0.000 1.164 487 Y CB -0.259 38.319 38.460 0.198 0.000 0.982 487 Y HN 0.211 nan 8.280 nan 0.000 0.515 488 I N -0.772 119.565 120.570 -0.389 0.000 2.264 488 I HA -0.369 3.801 4.170 -0.000 0.000 0.248 488 I C 2.333 178.042 176.117 -0.680 0.000 1.111 488 I CA 1.405 62.350 61.300 -0.591 0.000 1.382 488 I CB -0.693 37.003 38.000 -0.507 0.000 1.060 488 I HN 0.294 nan 8.210 nan 0.000 0.418 489 H N 0.639 119.447 119.070 -0.436 0.000 2.293 489 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 489 H C 2.642 177.624 175.328 -0.577 0.000 1.082 489 H CA 1.598 57.377 56.048 -0.449 0.000 1.308 489 H CB -0.532 29.016 29.762 -0.358 0.000 1.375 489 H HN 0.246 nan 8.280 nan 0.000 0.495 490 S N 0.924 116.429 115.700 -0.325 0.000 2.381 490 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 490 S C 1.452 175.797 174.600 -0.424 0.000 1.052 490 S CA 0.767 58.788 58.200 -0.297 0.000 1.068 490 S CB -0.429 62.831 63.200 0.101 0.000 0.918 490 S HN 0.125 nan 8.310 nan 0.000 0.448 494 N N 0.883 119.311 118.700 -0.454 0.000 2.575 494 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 494 N C 1.216 176.599 175.510 -0.211 0.000 1.202 494 N CA -0.595 52.313 53.050 -0.235 0.000 0.945 494 N CB -0.173 38.222 38.487 -0.153 0.000 1.247 494 N HN 0.298 nan 8.380 nan 0.000 0.510 495 F N 0.958 120.902 119.950 -0.009 0.000 2.111 495 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 495 F C 2.077 177.861 175.800 -0.027 0.000 1.088 495 F CA 1.352 59.358 58.000 0.010 0.000 1.243 495 F CB -0.201 38.824 39.000 0.042 0.000 0.996 495 F HN 0.303 nan 8.300 nan 0.000 0.483 496 E N -0.133 120.140 120.200 0.122 0.000 2.085 496 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 496 E C 2.003 178.582 176.600 -0.035 0.000 0.994 496 E CA 1.266 57.685 56.400 0.031 0.000 0.801 496 E CB -0.277 29.428 29.700 0.009 0.000 0.743 496 E HN 0.359 nan 8.360 nan 0.000 0.453 497 N N 0.402 119.021 118.700 -0.136 0.000 2.106 497 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 497 N C 1.741 177.140 175.510 -0.185 0.000 1.029 497 N CA 1.262 54.162 53.050 -0.251 0.000 0.848 497 N CB -0.282 37.843 38.487 -0.604 0.000 1.007 497 N HN 0.119 nan 8.380 nan 0.000 0.423 498 A N 0.525 123.217 122.820 -0.212 0.000 1.978 498 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 498 A C 2.390 179.953 177.584 -0.035 0.000 1.170 498 A CA 1.309 53.296 52.037 -0.083 0.000 0.636 498 A CB -0.617 18.390 19.000 0.013 0.000 0.810 498 A HN 0.148 nan 8.150 nan 0.000 0.448 499 V N 0.246 120.197 119.914 0.061 0.000 2.719 499 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 499 V C 2.268 178.255 176.094 -0.180 0.000 1.065 499 V CA 1.944 64.230 62.300 -0.023 0.000 1.086 499 V CB -0.559 31.241 31.823 -0.039 0.000 0.700 499 V HN 0.632 nan 8.190 nan 0.000 0.467 500 D N 0.118 120.495 120.400 -0.039 0.000 2.084 500 D HA -0.206 4.433 4.640 -0.000 0.000 0.194 500 D C 1.946 178.158 176.300 -0.147 0.000 0.990 500 D CA 1.773 55.742 54.000 -0.052 0.000 0.826 500 D CB -0.228 40.470 40.800 -0.170 0.000 0.971 500 D HN 0.514 nan 8.370 nan 0.000 0.453 501 Y N -1.015 119.211 120.300 -0.123 0.000 2.439 501 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 501 Y C 1.850 177.695 175.900 -0.092 0.000 1.130 501 Y CA 0.437 58.455 58.100 -0.136 0.000 1.254 501 Y CB -0.135 38.244 38.460 -0.134 0.000 1.000 501 Y HN -0.022 nan 8.280 nan 0.000 0.554 502 F N -1.595 118.396 119.950 0.068 0.000 2.710 502 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 502 F C 1.997 177.754 175.800 -0.072 0.000 1.137 502 F CA 0.434 58.435 58.000 0.002 0.000 1.444 502 F CB -0.397 38.590 39.000 -0.022 0.000 1.111 502 F HN 0.198 nan 8.300 nan 0.000 0.580 503 H N -0.800 118.347 119.070 0.128 0.000 2.370 503 H HA -0.021 4.535 4.556 -0.000 0.000 0.304 503 H C 2.406 177.696 175.328 -0.063 0.000 1.055 503 H CA 2.064 58.123 56.048 0.018 0.000 1.373 503 H CB -0.763 28.977 29.762 -0.037 0.000 1.423 503 H HN 0.186 nan 8.280 nan 0.000 0.533 504 T N -0.743 113.781 114.554 -0.051 0.000 2.788 504 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 504 T C 2.140 176.710 174.700 -0.216 0.000 1.044 504 T CA 1.130 63.066 62.100 -0.273 0.000 1.139 504 T CB -0.493 67.970 68.868 -0.676 0.000 0.867 504 T HN 0.271 nan 8.240 nan 0.000 0.454 505 A N 0.473 123.242 122.820 -0.085 0.000 2.239 505 A HA 0.436 4.756 4.320 -0.000 0.000 0.209 505 A C 2.027 179.680 177.584 0.114 0.000 1.171 505 A CA 0.371 52.469 52.037 0.102 0.000 0.768 505 A CB -0.670 18.479 19.000 0.250 0.000 0.790 505 A HN 0.557 nan 8.150 nan 0.000 0.478 506 L N -1.786 119.489 121.223 0.086 0.000 2.616 506 L HA 0.187 4.526 4.340 -0.000 0.000 0.229 506 L C 2.075 178.974 176.870 0.048 0.000 1.110 506 L CA 0.524 55.409 54.840 0.076 0.000 0.884 506 L CB 0.296 42.407 42.059 0.086 0.000 1.115 506 L HN 0.376 nan 8.230 nan 0.000 0.481 507 G N -0.768 108.046 108.800 0.025 0.000 3.210 507 G HA2 0.239 4.199 3.960 -0.000 0.000 0.220 507 G HA3 0.239 4.199 3.960 -0.000 0.000 0.220 507 G C 0.845 175.761 174.900 0.028 0.000 1.200 507 G CA 0.311 45.415 45.100 0.006 0.000 0.834 507 G HN 0.226 nan 8.290 nan 0.000 0.524 508 L N -1.841 119.415 121.223 0.055 0.000 2.604 508 L HA 0.371 4.711 4.340 -0.000 0.000 0.150 508 L C 1.496 178.406 176.870 0.066 0.000 1.292 508 L CA -0.076 54.809 54.840 0.075 0.000 0.977 508 L CB 0.403 42.540 42.059 0.129 0.000 1.943 508 L HN -0.002 nan 8.230 nan 0.000 0.508 509 R N 1.220 121.767 120.500 0.079 0.000 2.230 509 R HA 0.463 4.803 4.340 -0.000 0.000 0.337 509 R C 0.260 176.597 176.300 0.061 0.000 1.063 509 R CA -0.370 55.769 56.100 0.065 0.000 0.935 509 R CB -0.517 29.825 30.300 0.069 0.000 1.121 509 R HN 0.216 nan 8.270 nan 0.000 0.486 510 R N 0.715 121.244 120.500 0.047 0.000 2.423 510 R HA 0.037 4.377 4.340 -0.000 0.000 0.248 510 R C -0.399 175.922 176.300 0.036 0.000 1.019 510 R CA 0.116 56.240 56.100 0.040 0.000 1.119 510 R CB 0.582 30.901 30.300 0.032 0.000 1.176 510 R HN 0.669 nan 8.270 nan 0.000 0.526 511 D N 0.340 120.765 120.400 0.040 0.000 2.740 511 D HA -0.015 4.625 4.640 -0.000 0.000 0.301 511 D C -0.703 175.626 176.300 0.047 0.000 1.408 511 D CA -0.160 53.862 54.000 0.038 0.000 0.808 511 D CB 0.192 41.012 40.800 0.034 0.000 1.128 511 D HN -0.095 nan 8.370 nan 0.000 0.465 512 D N 0.682 121.117 120.400 0.058 0.000 2.470 512 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 512 D C 1.287 177.634 176.300 0.078 0.000 1.196 512 D CA 0.138 54.185 54.000 0.078 0.000 0.979 512 D CB 0.887 41.745 40.800 0.097 0.000 1.059 512 D HN 0.010 nan 8.370 nan 0.000 0.515 513 T N 2.498 117.098 114.554 0.075 0.000 2.759 513 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 513 T C 1.702 176.435 174.700 0.054 0.000 1.042 513 T CA 1.103 63.233 62.100 0.051 0.000 1.140 513 T CB -0.339 68.557 68.868 0.048 0.000 0.864 513 T HN 0.490 nan 8.240 nan 0.000 0.455 514 F N 1.058 120.973 119.950 -0.059 0.000 2.102 514 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 514 F C 2.660 178.344 175.800 -0.192 0.000 1.105 514 F CA 1.586 59.525 58.000 -0.100 0.000 1.239 514 F CB -0.212 38.736 39.000 -0.086 0.000 0.991 514 F HN 0.112 nan 8.300 nan 0.000 0.474 515 S N -0.340 115.458 115.700 0.163 0.000 2.447 515 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 515 S C 1.938 176.344 174.600 -0.324 0.000 1.006 515 S CA 1.080 59.182 58.200 -0.163 0.000 0.957 515 S CB -0.222 63.014 63.200 0.059 0.000 0.773 515 S HN 0.247 nan 8.310 nan 0.000 0.507 516 V N 1.363 121.186 119.914 -0.151 0.000 2.407 516 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 516 V C 1.425 177.416 176.094 -0.171 0.000 1.041 516 V CA 1.027 63.247 62.300 -0.134 0.000 1.040 516 V CB -1.132 30.651 31.823 -0.066 0.000 0.671 516 V HN 0.407 nan 8.190 nan 0.000 0.455 520 G N -0.383 108.363 108.800 -0.091 0.000 2.404 520 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 520 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 520 G C 1.135 175.970 174.900 -0.108 0.000 1.189 520 G CA 0.809 45.837 45.100 -0.120 0.000 0.789 520 G HN 0.296 nan 8.290 nan 0.000 0.533 521 H N -0.003 119.044 119.070 -0.037 0.000 2.353 521 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 521 H C 2.798 178.115 175.328 -0.018 0.000 1.103 521 H CA 1.399 57.439 56.048 -0.013 0.000 1.293 521 H CB -0.477 29.298 29.762 0.023 0.000 1.372 521 H HN 0.298 nan 8.280 nan 0.000 0.501 522 C N 0.498 119.886 119.300 0.147 0.000 2.432 522 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 522 C C 2.941 177.928 174.990 -0.004 0.000 1.249 522 C CA 0.825 59.895 59.018 0.087 0.000 1.725 522 C CB -0.991 26.877 27.740 0.214 0.000 2.028 522 C HN 0.525 nan 8.230 nan 0.000 0.477 523 I N -0.215 120.375 120.570 0.032 0.000 2.584 523 I HA 0.006 4.176 4.170 -0.000 0.000 0.255 523 I C 1.435 177.591 176.117 0.064 0.000 1.145 523 I CA 0.836 62.182 61.300 0.076 0.000 1.462 523 I CB -0.369 37.678 38.000 0.079 0.000 1.102 523 I HN 0.309 nan 8.210 nan 0.000 0.433 527 I N 3.159 123.616 120.570 -0.188 0.000 2.352 527 I HA 0.436 4.606 4.170 -0.000 0.000 0.303 527 I C 0.771 176.783 176.117 -0.174 0.000 1.194 527 I CA 1.233 62.389 61.300 -0.240 0.000 1.518 527 I CB -0.431 37.500 38.000 -0.115 0.000 1.489 527 I HN 0.614 nan 8.210 nan 0.000 0.702 528 G N 3.647 112.322 108.800 -0.209 0.000 2.467 528 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 528 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 528 G C -0.230 174.603 174.900 -0.111 0.000 1.162 528 G CA -0.975 44.049 45.100 -0.127 0.000 0.838 528 G HN 0.486 nan 8.290 nan 0.000 0.498 529 D N 0.000 120.314 120.400 -0.143 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 529 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683