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_F 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 0.000 176.596 176.600 -0.006 0.000 1.382 229 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 229 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 230 N N 1.558 120.256 118.700 -0.004 0.000 2.401 230 N HA 0.277 5.017 4.740 -0.000 0.000 0.255 230 N C 0.774 176.280 175.510 -0.006 0.000 1.110 230 N CA -0.110 52.941 53.050 0.002 0.000 0.949 230 N CB 1.157 39.647 38.487 0.006 0.000 1.110 230 N HN 0.521 nan 8.380 nan 0.000 0.490 231 L N 1.195 122.415 121.223 -0.005 0.000 2.638 231 L HA 0.481 4.821 4.340 -0.000 0.000 0.232 231 L C 1.078 177.934 176.870 -0.024 0.000 1.099 231 L CA 0.361 55.180 54.840 -0.035 0.000 0.883 231 L CB -0.412 41.600 42.059 -0.079 0.000 1.136 231 L HN 0.168 nan 8.230 nan 0.000 0.492 232 D N 1.271 121.690 120.400 0.032 0.000 2.190 232 D HA -0.136 4.503 4.640 -0.000 0.000 0.200 232 D C 2.248 178.567 176.300 0.031 0.000 0.992 232 D CA 1.544 55.582 54.000 0.063 0.000 0.854 232 D CB 0.090 40.935 40.800 0.074 0.000 0.936 232 D HN 0.309 nan 8.370 nan 0.000 0.462 233 V N 0.226 120.148 119.914 0.014 0.000 2.626 233 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 233 V C 2.532 178.630 176.094 0.006 0.000 1.067 233 V CA 0.714 63.021 62.300 0.012 0.000 1.081 233 V CB -0.296 31.532 31.823 0.008 0.000 0.686 233 V HN 0.064 nan 8.190 nan 0.000 0.468 234 V N 0.207 120.110 119.914 -0.018 0.000 2.244 234 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 234 V C 2.454 178.538 176.094 -0.016 0.000 1.042 234 V CA 2.024 64.304 62.300 -0.032 0.000 1.006 234 V CB -0.512 31.264 31.823 -0.079 0.000 0.641 234 V HN 0.436 nan 8.190 nan 0.000 0.446 235 V N 1.177 121.072 119.914 -0.032 0.000 2.546 235 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 235 V C 2.688 178.815 176.094 0.055 0.000 1.076 235 V CA 2.191 64.492 62.300 0.002 0.000 1.087 235 V CB -1.317 30.513 31.823 0.012 0.000 0.674 235 V HN 0.737 nan 8.190 nan 0.000 0.470 236 S N 0.196 115.926 115.700 0.050 0.000 2.368 236 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 236 S C 1.964 176.613 174.600 0.081 0.000 1.029 236 S CA 1.367 59.600 58.200 0.055 0.000 0.988 236 S CB -0.444 62.779 63.200 0.038 0.000 0.838 236 S HN 0.534 nan 8.310 nan 0.000 0.462 237 L N 1.265 122.543 121.223 0.091 0.000 2.072 237 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 237 L C 3.267 180.296 176.870 0.264 0.000 1.079 237 L CA 1.148 56.088 54.840 0.165 0.000 0.752 237 L CB -0.946 41.193 42.059 0.133 0.000 0.906 237 L HN 0.498 nan 8.230 nan 0.000 0.436 238 A N -0.333 122.569 122.820 0.136 0.000 1.978 238 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 238 A C 2.142 179.878 177.584 0.253 0.000 1.170 238 A CA 1.570 53.689 52.037 0.136 0.000 0.636 238 A CB -0.368 18.665 19.000 0.055 0.000 0.810 238 A HN 0.446 nan 8.150 nan 0.000 0.448 239 E N -0.963 119.371 120.200 0.225 0.000 2.216 239 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 239 E C 2.677 179.451 176.600 0.289 0.000 0.988 239 E CA 0.799 57.366 56.400 0.278 0.000 0.834 239 E CB -0.166 29.620 29.700 0.144 0.000 0.772 239 E HN 0.664 nan 8.360 nan 0.000 0.479 240 R N 0.875 121.503 120.500 0.214 0.000 2.083 240 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 240 R C 1.805 178.186 176.300 0.134 0.000 1.137 240 R CA 2.149 58.325 56.100 0.126 0.000 0.951 240 R CB -1.681 28.656 30.300 0.062 0.000 0.851 240 R HN 0.279 nan 8.270 nan 0.000 0.434 241 H N -2.000 117.152 119.070 0.136 0.000 2.462 241 H HA 0.057 4.613 4.556 -0.000 0.000 0.292 241 H C 1.763 177.151 175.328 0.100 0.000 1.049 241 H CA 1.407 57.503 56.048 0.081 0.000 1.334 241 H CB -0.309 29.499 29.762 0.076 0.000 1.404 241 H HN 0.678 nan 8.280 nan 0.000 0.544 242 Y N -0.550 119.925 120.300 0.293 0.000 2.263 242 Y HA -0.238 4.312 4.550 -0.000 0.000 0.292 242 Y C 1.441 177.541 175.900 0.334 0.000 1.130 242 Y CA 1.170 59.486 58.100 0.361 0.000 1.179 242 Y CB -0.049 38.699 38.460 0.480 0.000 0.998 242 Y HN 0.182 nan 8.280 nan 0.000 0.532 243 Y N -0.453 119.923 120.300 0.126 0.000 2.365 243 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 243 Y C 1.471 177.367 175.900 -0.008 0.000 1.119 243 Y CA 0.590 58.757 58.100 0.110 0.000 1.203 243 Y CB -0.038 38.549 38.460 0.212 0.000 1.026 243 Y HN 0.102 nan 8.280 nan 0.000 0.549 244 N N -1.137 117.598 118.700 0.057 0.000 2.383 244 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 244 N C 0.243 175.595 175.510 -0.264 0.000 1.141 244 N CA 0.529 53.518 53.050 -0.102 0.000 0.851 244 N CB -0.194 38.215 38.487 -0.132 0.000 0.976 244 N HN 0.254 nan 8.380 nan 0.000 0.465 245 C N -0.302 118.738 119.300 -0.433 0.000 4.593 245 C HA -0.188 4.272 4.460 -0.000 0.000 0.263 245 C C 0.297 174.558 174.990 -1.215 0.000 1.378 245 C CA -0.119 58.316 59.018 -0.971 0.000 1.666 245 C CB -2.284 25.144 27.740 -0.520 0.000 1.603 245 C HN 0.484 nan 8.230 nan 0.000 0.704 246 D N 0.191 120.204 120.400 -0.645 0.000 2.508 246 D HA 0.405 5.045 4.640 -0.000 0.000 0.224 246 D C 0.548 176.742 176.300 -0.177 0.000 1.171 246 D CA -0.306 53.508 54.000 -0.310 0.000 1.006 246 D CB -0.216 40.568 40.800 -0.027 0.000 1.073 246 D HN 0.445 nan 8.370 nan 0.000 0.513 247 F N 1.566 121.622 119.950 0.176 0.000 2.335 247 F HA 0.135 4.662 4.527 0.000 0.000 0.296 247 F C 1.855 177.768 175.800 0.188 0.000 1.091 247 F CA -0.070 58.062 58.000 0.220 0.000 1.399 247 F CB -0.612 38.512 39.000 0.207 0.000 1.067 247 F HN 0.143 nan 8.300 nan 0.000 0.520 251 Y N 3.978 124.352 120.300 0.124 0.000 2.128 251 Y HA -0.088 4.462 4.550 -0.000 0.000 0.284 251 Y C 2.168 178.126 175.900 0.097 0.000 1.154 251 Y CA 2.802 60.985 58.100 0.139 0.000 1.149 251 Y CB -0.266 38.272 38.460 0.129 0.000 0.976 251 Y HN 0.577 nan 8.280 nan 0.000 0.505 252 K N -0.168 120.079 120.400 -0.255 0.000 2.288 252 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 252 K C 1.988 178.451 176.600 -0.229 0.000 1.048 252 K CA 1.410 57.490 56.287 -0.346 0.000 0.956 252 K CB -0.411 32.002 32.500 -0.146 0.000 0.746 252 K HN 0.381 nan 8.250 nan 0.000 0.461 253 L N 1.992 123.120 121.223 -0.158 0.000 2.156 253 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 253 L C 2.732 179.521 176.870 -0.136 0.000 1.095 253 L CA 1.687 56.441 54.840 -0.143 0.000 0.770 253 L CB -0.596 41.370 42.059 -0.154 0.000 0.914 253 L HN 0.481 nan 8.230 nan 0.000 0.439 254 T N -4.539 109.945 114.554 -0.116 0.000 2.953 254 T HA -0.087 4.263 4.350 -0.000 0.000 0.247 254 T C 2.013 176.540 174.700 -0.288 0.000 1.029 254 T CA 0.708 62.734 62.100 -0.124 0.000 1.144 254 T CB -0.463 68.450 68.868 0.075 0.000 0.870 254 T HN 0.322 nan 8.240 nan 0.000 0.446 255 S N 1.376 116.866 115.700 -0.350 0.000 2.465 255 S HA -0.067 4.403 4.470 -0.000 0.000 0.241 255 S C 1.909 176.336 174.600 -0.288 0.000 1.000 255 S CA 0.847 58.806 58.200 -0.400 0.000 0.964 255 S CB -1.093 61.852 63.200 -0.425 0.000 0.763 255 S HN 0.364 nan 8.310 nan 0.000 0.512 256 V N 1.362 121.127 119.914 -0.248 0.000 2.302 256 V HA -0.006 4.114 4.120 -0.000 0.000 0.243 256 V C 1.750 177.727 176.094 -0.195 0.000 1.036 256 V CA 0.888 63.074 62.300 -0.189 0.000 1.020 256 V CB -0.591 31.137 31.823 -0.158 0.000 0.657 256 V HN 0.428 nan 8.190 nan 0.000 0.453 260 K N 0.229 120.555 120.400 -0.123 0.000 2.005 260 K HA 0.036 4.356 4.320 -0.000 0.000 0.206 260 K C -0.256 176.262 176.600 -0.137 0.000 1.044 260 K CA 1.476 57.697 56.287 -0.109 0.000 0.942 260 K CB 0.047 32.480 32.500 -0.111 0.000 0.727 260 K HN 0.001 nan 8.250 nan 0.000 0.439 261 D N -0.376 119.907 120.400 -0.196 0.000 2.346 261 D HA 0.194 4.834 4.640 -0.000 0.000 0.255 261 D C -2.228 173.868 176.300 -0.340 0.000 1.276 261 D CA -2.087 51.714 54.000 -0.332 0.000 0.941 261 D CB 1.631 42.266 40.800 -0.275 0.000 1.199 261 D HN -0.198 nan 8.370 nan 0.000 0.537 262 P HA -0.079 nan 4.420 nan 0.000 0.213 262 P C 1.226 178.449 177.300 -0.129 0.000 1.170 262 P CA 0.932 63.946 63.100 -0.144 0.000 0.898 262 P CB -0.191 31.504 31.700 -0.009 0.000 0.787 263 F N -2.477 117.405 119.950 -0.114 0.000 2.772 263 F HA 0.088 4.615 4.527 0.000 0.000 0.301 263 F C 0.727 176.481 175.800 -0.077 0.000 1.250 263 F CA -0.470 57.407 58.000 -0.206 0.000 1.441 263 F CB -2.327 36.389 39.000 -0.473 0.000 1.112 263 F HN -0.045 nan 8.300 nan 0.000 0.563 264 H N 1.569 120.463 119.070 -0.293 0.000 3.444 264 H HA 0.238 4.794 4.556 -0.000 0.000 0.224 264 H C 1.471 176.785 175.328 -0.024 0.000 1.034 264 H CA -0.096 55.847 56.048 -0.176 0.000 1.416 264 H CB 0.587 30.243 29.762 -0.176 0.000 1.591 264 H HN 0.391 nan 8.280 nan 0.000 0.522 265 A N 3.042 125.831 122.820 -0.052 0.000 2.178 265 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 265 A C 2.232 179.885 177.584 0.116 0.000 1.157 265 A CA 1.481 53.553 52.037 0.058 0.000 0.689 265 A CB -0.294 18.736 19.000 0.049 0.000 0.787 265 A HN 0.733 nan 8.150 nan 0.000 0.465 266 S N -2.658 113.102 115.700 0.101 0.000 2.499 266 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 266 S C 1.809 176.556 174.600 0.245 0.000 1.050 266 S CA 0.720 59.024 58.200 0.172 0.000 0.928 266 S CB -0.847 62.434 63.200 0.135 0.000 0.803 266 S HN 0.550 nan 8.310 nan 0.000 0.506 267 C N 1.098 120.623 119.300 0.376 0.000 2.485 267 C HA 0.415 4.875 4.460 -0.000 0.000 0.277 267 C C 2.433 177.523 174.990 0.167 0.000 1.376 267 C CA -0.137 58.991 59.018 0.183 0.000 1.759 267 C CB -1.683 26.029 27.740 -0.047 0.000 1.970 267 C HN 0.642 nan 8.230 nan 0.000 0.509 268 L N 1.438 122.781 121.223 0.199 0.000 1.970 268 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 268 L C -0.394 176.639 176.870 0.272 0.000 1.071 268 L CA 1.982 56.959 54.840 0.228 0.000 0.751 268 L CB -1.712 40.475 42.059 0.213 0.000 0.889 268 L HN 0.161 nan 8.230 nan 0.000 0.432 269 P HA -0.163 nan 4.420 nan 0.000 0.218 269 P C 1.539 178.956 177.300 0.195 0.000 1.146 269 P CA 1.290 64.579 63.100 0.316 0.000 0.820 269 P CB 0.021 31.783 31.700 0.103 0.000 0.778 270 V N -1.872 118.105 119.914 0.104 0.000 2.426 270 V HA -0.145 3.975 4.120 -0.000 0.000 0.242 270 V C 2.398 178.465 176.094 -0.046 0.000 1.036 270 V CA 1.568 63.828 62.300 -0.068 0.000 1.044 270 V CB -1.672 30.159 31.823 0.014 0.000 0.688 270 V HN 0.096 nan 8.190 nan 0.000 0.462 271 H N 0.639 119.713 119.070 0.007 0.000 2.422 271 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 271 H C 1.952 177.308 175.328 0.048 0.000 1.098 271 H CA 2.121 58.194 56.048 0.043 0.000 1.315 271 H CB -0.258 29.533 29.762 0.047 0.000 1.382 271 H HN 0.399 nan 8.280 nan 0.000 0.523 272 I N -0.372 120.168 120.570 -0.050 0.000 2.233 272 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 272 I C 2.788 178.826 176.117 -0.133 0.000 1.093 272 I CA 1.075 62.301 61.300 -0.124 0.000 1.380 272 I CB -0.553 37.451 38.000 0.007 0.000 1.067 272 I HN 0.469 nan 8.210 nan 0.000 0.413 273 G N 0.548 109.291 108.800 -0.095 0.000 2.440 273 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 273 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 273 G C 1.726 176.577 174.900 -0.083 0.000 1.154 273 G CA 1.658 46.695 45.100 -0.105 0.000 0.767 273 G HN 0.463 nan 8.290 nan 0.000 0.552 274 T N -0.626 113.862 114.554 -0.111 0.000 2.985 274 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 274 T C 2.409 177.083 174.700 -0.044 0.000 1.076 274 T CA 0.683 62.814 62.100 0.051 0.000 1.135 274 T CB -0.194 68.805 68.868 0.219 0.000 0.890 274 T HN 0.193 nan 8.240 nan 0.000 0.480 275 L N 0.709 121.846 121.223 -0.143 0.000 2.017 275 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 275 L C 2.933 179.711 176.870 -0.154 0.000 1.073 275 L CA 1.006 55.735 54.840 -0.185 0.000 0.745 275 L CB -0.826 41.088 42.059 -0.243 0.000 0.894 275 L HN 0.162 nan 8.230 nan 0.000 0.432 276 V N -0.005 119.824 119.914 -0.142 0.000 2.219 276 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 276 V C 2.576 178.579 176.094 -0.151 0.000 1.053 276 V CA 1.991 64.211 62.300 -0.134 0.000 1.009 276 V CB -0.582 31.171 31.823 -0.117 0.000 0.636 276 V HN 0.482 nan 8.190 nan 0.000 0.445 277 E N 0.066 120.148 120.200 -0.197 0.000 2.130 277 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 277 E C 1.958 178.451 176.600 -0.179 0.000 0.998 277 E CA 1.263 57.492 56.400 -0.286 0.000 0.806 277 E CB -0.337 28.946 29.700 -0.695 0.000 0.738 277 E HN 0.542 nan 8.360 nan 0.000 0.459 278 L N 0.461 121.598 121.223 -0.143 0.000 2.612 278 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 278 L C 0.029 176.837 176.870 -0.104 0.000 1.140 278 L CA -0.144 54.635 54.840 -0.102 0.000 0.896 278 L CB -0.465 41.518 42.059 -0.127 0.000 1.065 278 L HN 0.043 nan 8.230 nan 0.000 0.447 279 N N 0.574 119.211 118.700 -0.105 0.000 2.693 279 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 279 N C 0.180 175.631 175.510 -0.099 0.000 1.119 279 N CA 0.778 53.772 53.050 -0.094 0.000 0.717 279 N CB -1.005 37.440 38.487 -0.069 0.000 1.071 279 N HN 0.139 nan 8.380 nan 0.000 0.555 280 K N 0.114 120.439 120.400 -0.125 0.000 2.978 280 K HA 0.217 4.537 4.320 -0.000 0.000 0.261 280 K C 1.332 177.882 176.600 -0.083 0.000 1.181 280 K CA 0.512 56.727 56.287 -0.119 0.000 1.164 280 K CB -0.556 31.844 32.500 -0.166 0.000 1.331 280 K HN 0.413 nan 8.250 nan 0.000 0.266 281 A N 0.782 123.560 122.820 -0.070 0.000 2.070 281 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 281 A C 1.501 179.063 177.584 -0.036 0.000 1.159 281 A CA 1.467 53.488 52.037 -0.026 0.000 0.656 281 A CB -0.238 18.724 19.000 -0.063 0.000 0.800 281 A HN 0.485 nan 8.150 nan 0.000 0.453 282 N N 0.127 118.763 118.700 -0.107 0.000 2.085 282 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 282 N C 1.640 176.953 175.510 -0.329 0.000 1.058 282 N CA 1.513 54.415 53.050 -0.246 0.000 0.849 282 N CB -0.467 37.971 38.487 -0.082 0.000 1.038 282 N HN 0.524 nan 8.380 nan 0.000 0.434 283 E N -0.100 120.065 120.200 -0.057 0.000 2.136 283 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 283 E C 1.532 178.128 176.600 -0.006 0.000 1.019 283 E CA 0.986 57.435 56.400 0.081 0.000 0.819 283 E CB -0.204 29.563 29.700 0.111 0.000 0.739 283 E HN 0.164 nan 8.360 nan 0.000 0.458 284 L N 0.159 121.343 121.223 -0.065 0.000 2.492 284 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 284 L C 1.660 178.432 176.870 -0.164 0.000 1.132 284 L CA 0.822 55.613 54.840 -0.082 0.000 0.850 284 L CB -0.168 41.859 42.059 -0.052 0.000 0.966 284 L HN 0.016 nan 8.230 nan 0.000 0.454 285 F N -0.925 118.759 119.950 -0.443 0.000 2.118 285 F HA -0.130 4.397 4.527 -0.000 0.000 0.293 285 F C 1.918 177.493 175.800 -0.376 0.000 1.102 285 F CA 1.447 58.992 58.000 -0.757 0.000 1.247 285 F CB -0.573 37.978 39.000 -0.748 0.000 1.017 285 F HN 0.107 nan 8.300 nan 0.000 0.475 286 Y N 0.211 120.336 120.300 -0.291 0.000 2.145 286 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 286 Y C 2.369 178.120 175.900 -0.249 0.000 1.145 286 Y CA 1.374 59.283 58.100 -0.319 0.000 1.148 286 Y CB -1.571 36.813 38.460 -0.126 0.000 0.981 286 Y HN 0.192 nan 8.280 nan 0.000 0.507 287 L N 0.327 121.541 121.223 -0.015 0.000 1.994 287 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 287 L C 2.492 179.271 176.870 -0.151 0.000 1.071 287 L CA 2.348 57.166 54.840 -0.037 0.000 0.745 287 L CB -1.320 40.751 42.059 0.021 0.000 0.892 287 L HN 0.296 nan 8.230 nan 0.000 0.431 288 S N -1.366 114.167 115.700 -0.279 0.000 2.353 288 S HA -0.283 4.187 4.470 -0.000 0.000 0.222 288 S C 1.959 176.266 174.600 -0.489 0.000 1.035 288 S CA 1.609 59.562 58.200 -0.412 0.000 1.025 288 S CB -1.298 61.576 63.200 -0.543 0.000 0.902 288 S HN 0.700 nan 8.310 nan 0.000 0.440 289 H N 1.480 120.327 119.070 -0.372 0.000 2.428 289 H HA 0.162 4.718 4.556 -0.000 0.000 0.296 289 H C 2.214 177.391 175.328 -0.253 0.000 1.062 289 H CA 1.471 57.314 56.048 -0.342 0.000 1.350 289 H CB -0.085 29.422 29.762 -0.424 0.000 1.403 289 H HN 0.529 nan 8.280 nan 0.000 0.533 290 K N 1.103 121.434 120.400 -0.114 0.000 2.057 290 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 290 K C 1.821 178.374 176.600 -0.078 0.000 1.050 290 K CA 0.875 57.114 56.287 -0.080 0.000 0.935 290 K CB -0.118 32.348 32.500 -0.056 0.000 0.715 290 K HN 0.213 nan 8.250 nan 0.000 0.439 291 L N 0.677 121.834 121.223 -0.111 0.000 2.046 291 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 291 L C 2.175 178.952 176.870 -0.155 0.000 1.077 291 L CA 0.929 55.711 54.840 -0.097 0.000 0.747 291 L CB -0.258 41.728 42.059 -0.121 0.000 0.896 291 L HN 0.071 nan 8.230 nan 0.000 0.432 292 V N -0.722 119.014 119.914 -0.296 0.000 3.141 292 V HA -0.211 3.909 4.120 -0.000 0.000 0.265 292 V C 1.888 177.837 176.094 -0.242 0.000 1.126 292 V CA 1.506 63.531 62.300 -0.459 0.000 1.141 292 V CB -0.373 31.054 31.823 -0.660 0.000 0.743 292 V HN 0.431 nan 8.190 nan 0.000 0.492 293 D N 1.250 121.570 120.400 -0.133 0.000 2.110 293 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 293 D C 1.571 177.843 176.300 -0.045 0.000 0.975 293 D CA 1.225 55.184 54.000 -0.068 0.000 0.839 293 D CB 0.028 40.797 40.800 -0.051 0.000 0.996 293 D HN 0.476 nan 8.370 nan 0.000 0.464 294 L N -2.821 118.392 121.223 -0.016 0.000 2.667 294 L HA 0.404 4.744 4.340 -0.000 0.000 0.232 294 L C -0.427 176.419 176.870 -0.040 0.000 1.138 294 L CA -0.018 54.811 54.840 -0.018 0.000 0.921 294 L CB -0.340 41.735 42.059 0.027 0.000 1.180 294 L HN -0.067 nan 8.230 nan 0.000 0.487 295 Y N -0.241 120.004 120.300 -0.093 0.000 2.994 295 Y HA 0.352 4.902 4.550 -0.000 0.000 0.245 295 Y C -2.206 173.650 175.900 -0.074 0.000 0.902 295 Y CA -1.135 56.917 58.100 -0.080 0.000 1.129 295 Y CB 0.946 39.358 38.460 -0.080 0.000 1.224 295 Y HN 0.048 nan 8.280 nan 0.000 0.649 296 P HA 0.045 nan 4.420 nan 0.000 0.269 296 P C 0.713 178.290 177.300 0.462 0.000 1.601 296 P CA 0.832 64.036 63.100 0.174 0.000 0.831 296 P CB -0.019 31.826 31.700 0.241 0.000 1.688 297 S N -3.247 112.645 115.700 0.321 0.000 2.741 297 S HA 0.104 4.574 4.470 -0.000 0.000 0.245 297 S C 0.885 175.627 174.600 0.236 0.000 1.083 297 S CA -0.188 58.157 58.200 0.241 0.000 0.873 297 S CB -0.593 62.673 63.200 0.111 0.000 0.814 297 S HN 0.047 nan 8.310 nan 0.000 0.476 298 N N 3.457 122.304 118.700 0.246 0.000 2.497 298 N HA 0.351 5.091 4.740 -0.000 0.000 0.271 298 N C -2.271 173.324 175.510 0.141 0.000 1.142 298 N CA -1.889 51.234 53.050 0.121 0.000 0.965 298 N CB 1.355 39.881 38.487 0.065 0.000 1.077 298 N HN -0.029 nan 8.380 nan 0.000 0.462 299 P HA -0.092 nan 4.420 nan 0.000 0.223 299 P C 1.119 178.395 177.300 -0.041 0.000 1.144 299 P CA 0.616 63.700 63.100 -0.026 0.000 0.783 299 P CB 0.340 31.862 31.700 -0.297 0.000 0.771 300 V N -0.734 119.057 119.914 -0.205 0.000 2.720 300 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 300 V C 2.171 178.369 176.094 0.173 0.000 1.082 300 V CA 2.056 64.387 62.300 0.050 0.000 1.101 300 V CB -1.403 30.445 31.823 0.043 0.000 0.693 300 V HN 0.205 nan 8.190 nan 0.000 0.479 301 S N -1.357 114.386 115.700 0.072 0.000 2.371 301 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 301 S C 1.641 176.093 174.600 -0.245 0.000 1.029 301 S CA 1.161 59.259 58.200 -0.171 0.000 0.978 301 S CB -0.250 62.685 63.200 -0.441 0.000 0.833 301 S HN 0.695 nan 8.310 nan 0.000 0.466 302 W N 0.558 121.884 121.300 0.043 0.000 2.523 302 W HA 0.144 4.804 4.660 0.000 0.000 0.278 302 W C 1.973 178.563 176.519 0.119 0.000 1.236 302 W CA -0.227 57.148 57.345 0.050 0.000 1.306 302 W CB -0.762 28.760 29.460 0.102 0.000 1.101 302 W HN 0.295 nan 8.180 nan 0.000 0.577 303 F N 2.018 122.113 119.950 0.241 0.000 2.115 303 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 303 F C 2.262 178.138 175.800 0.127 0.000 1.092 303 F CA 2.535 60.658 58.000 0.205 0.000 1.245 303 F CB -0.777 38.396 39.000 0.288 0.000 0.995 303 F HN -0.191 nan 8.300 nan 0.000 0.481 304 A N -0.794 121.980 122.820 -0.076 0.000 1.929 304 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 304 A C 2.317 179.755 177.584 -0.243 0.000 1.176 304 A CA 1.615 53.502 52.037 -0.250 0.000 0.628 304 A CB -1.216 17.703 19.000 -0.135 0.000 0.816 304 A HN 0.353 nan 8.150 nan 0.000 0.444 305 V N -0.628 119.148 119.914 -0.230 0.000 2.992 305 V HA 0.090 4.210 4.120 -0.000 0.000 0.250 305 V C 2.320 178.464 176.094 0.084 0.000 1.090 305 V CA 1.507 63.669 62.300 -0.229 0.000 1.101 305 V CB -0.227 31.275 31.823 -0.535 0.000 0.743 305 V HN 0.524 nan 8.190 nan 0.000 0.468 306 G N -1.016 107.859 108.800 0.125 0.000 2.432 306 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.219 306 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.219 306 G C 1.594 176.589 174.900 0.158 0.000 1.135 306 G CA 1.350 46.628 45.100 0.296 0.000 0.767 306 G HN 0.573 nan 8.290 nan 0.000 0.550 307 C N -0.840 118.434 119.300 -0.042 0.000 2.468 307 C HA 0.117 4.577 4.460 -0.000 0.000 0.277 307 C C 2.271 177.226 174.990 -0.057 0.000 1.400 307 C CA 0.244 59.188 59.018 -0.123 0.000 1.770 307 C CB -1.050 26.476 27.740 -0.356 0.000 1.905 307 C HN 0.559 nan 8.230 nan 0.000 0.519 308 Y N 0.695 120.900 120.300 -0.159 0.000 2.163 308 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 308 Y C 2.004 177.772 175.900 -0.220 0.000 1.136 308 Y CA 1.591 59.544 58.100 -0.245 0.000 1.147 308 Y CB -0.697 37.526 38.460 -0.395 0.000 0.987 308 Y HN 0.450 nan 8.280 nan 0.000 0.509 309 Y N -0.095 120.116 120.300 -0.149 0.000 2.561 309 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 309 Y C 1.169 176.976 175.900 -0.156 0.000 1.141 309 Y CA -0.006 57.975 58.100 -0.198 0.000 1.303 309 Y CB -0.197 38.296 38.460 0.054 0.000 1.015 309 Y HN 0.004 nan 8.280 nan 0.000 0.547 313 G N 0.821 109.497 108.800 -0.205 0.000 2.460 313 G HA2 0.065 4.025 3.960 -0.000 0.000 0.230 313 G HA3 0.065 4.025 3.960 -0.000 0.000 0.230 313 G C 0.176 175.103 174.900 0.046 0.000 1.248 313 G CA 0.954 46.014 45.100 -0.067 0.000 0.863 313 G HN 0.925 nan 8.290 nan 0.000 0.549 314 H N 1.496 120.545 119.070 -0.035 0.000 2.832 314 H HA 0.139 4.695 4.556 0.000 0.000 0.297 314 H C 1.982 177.316 175.328 0.010 0.000 1.103 314 H CA 0.764 56.800 56.048 -0.020 0.000 1.201 314 H CB -0.681 29.067 29.762 -0.023 0.000 1.291 314 H HN 0.608 nan 8.280 nan 0.000 0.614 315 K N 0.638 121.153 120.400 0.192 0.000 3.025 315 K HA 0.016 4.336 4.320 -0.000 0.000 0.260 315 K C 1.481 178.179 176.600 0.164 0.000 1.023 315 K CA 0.365 56.732 56.287 0.134 0.000 1.194 315 K CB -0.908 31.586 32.500 -0.010 0.000 1.094 315 K HN 0.376 nan 8.250 nan 0.000 0.460 316 N N 1.817 120.644 118.700 0.211 0.000 2.192 316 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 316 N C 1.290 176.810 175.510 0.018 0.000 1.013 316 N CA 2.057 55.178 53.050 0.118 0.000 0.863 316 N CB 0.106 38.693 38.487 0.167 0.000 0.990 316 N HN 0.775 nan 8.380 nan 0.000 0.430 317 E N -0.954 119.251 120.200 0.008 0.000 2.077 317 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 317 E C 1.946 178.460 176.600 -0.142 0.000 0.989 317 E CA 1.052 57.406 56.400 -0.077 0.000 0.800 317 E CB -0.285 29.361 29.700 -0.089 0.000 0.746 317 E HN 0.565 nan 8.360 nan 0.000 0.452 318 H N 0.153 119.100 119.070 -0.205 0.000 2.299 318 H HA -0.014 4.542 4.556 0.000 0.000 0.302 318 H C 2.264 177.456 175.328 -0.228 0.000 1.078 318 H CA 1.311 57.142 56.048 -0.361 0.000 1.323 318 H CB -0.179 29.243 29.762 -0.568 0.000 1.381 318 H HN 0.252 nan 8.280 nan 0.000 0.498 319 A N 1.454 124.349 122.820 0.126 0.000 1.873 319 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 319 A C 2.393 180.072 177.584 0.158 0.000 1.193 319 A CA 1.924 54.114 52.037 0.255 0.000 0.629 319 A CB -0.770 18.355 19.000 0.208 0.000 0.826 319 A HN 0.344 nan 8.150 nan 0.000 0.447 320 R N -0.719 119.793 120.500 0.020 0.000 2.170 320 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 320 R C 2.351 178.734 176.300 0.139 0.000 1.145 320 R CA 1.741 57.854 56.100 0.021 0.000 0.984 320 R CB -0.212 29.948 30.300 -0.232 0.000 0.869 320 R HN 0.589 nan 8.270 nan 0.000 0.455 321 R N -1.133 119.343 120.500 -0.040 0.000 2.100 321 R HA -0.074 4.266 4.340 -0.000 0.000 0.220 321 R C 1.481 177.707 176.300 -0.122 0.000 1.091 321 R CA 0.952 56.964 56.100 -0.147 0.000 0.986 321 R CB -0.045 30.041 30.300 -0.357 0.000 0.888 321 R HN 0.224 nan 8.270 nan 0.000 0.444 322 Y N 0.734 121.085 120.300 0.085 0.000 2.220 322 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 322 Y C 2.058 178.030 175.900 0.120 0.000 1.129 322 Y CA 0.897 59.104 58.100 0.179 0.000 1.161 322 Y CB -0.340 38.313 38.460 0.323 0.000 0.997 322 Y HN -0.013 nan 8.280 nan 0.000 0.522 323 L N -1.274 120.108 121.223 0.265 0.000 2.042 323 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 323 L C 2.676 179.428 176.870 -0.197 0.000 1.076 323 L CA 1.723 56.634 54.840 0.118 0.000 0.749 323 L CB -0.738 41.452 42.059 0.219 0.000 0.893 323 L HN 0.176 nan 8.230 nan 0.000 0.432 324 S N 0.023 115.565 115.700 -0.263 0.000 2.370 324 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 324 S C 2.250 176.661 174.600 -0.314 0.000 1.033 324 S CA 1.893 59.839 58.200 -0.424 0.000 1.011 324 S CB -0.137 62.924 63.200 -0.232 0.000 0.852 324 S HN 0.445 nan 8.310 nan 0.000 0.457 325 K N 0.449 120.697 120.400 -0.252 0.000 2.515 325 K HA 0.402 4.722 4.320 -0.000 0.000 0.196 325 K C 1.943 178.309 176.600 -0.390 0.000 1.038 325 K CA 1.290 57.353 56.287 -0.374 0.000 0.967 325 K CB -1.013 31.161 32.500 -0.544 0.000 0.780 325 K HN 0.596 nan 8.250 nan 0.000 0.483 326 A N 0.934 123.627 122.820 -0.211 0.000 1.862 326 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 326 A C 2.669 180.144 177.584 -0.182 0.000 1.220 326 A CA 2.193 54.169 52.037 -0.101 0.000 0.616 326 A CB -0.993 18.055 19.000 0.079 0.000 0.878 326 A HN 0.670 nan 8.150 nan 0.000 0.453 327 T N -0.818 113.525 114.554 -0.351 0.000 2.624 327 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 327 T C 1.283 175.885 174.700 -0.163 0.000 1.041 327 T CA 2.258 64.098 62.100 -0.433 0.000 1.159 327 T CB -1.565 66.737 68.868 -0.943 0.000 0.863 327 T HN 0.400 nan 8.240 nan 0.000 0.434 328 T N 1.002 115.443 114.554 -0.189 0.000 3.535 328 T HA 0.511 4.861 4.350 -0.000 0.000 0.238 328 T C 0.805 175.428 174.700 -0.127 0.000 0.909 328 T CA -0.088 61.944 62.100 -0.114 0.000 0.928 328 T CB 0.049 68.843 68.868 -0.125 0.000 1.134 328 T HN 0.297 nan 8.240 nan 0.000 0.627 329 L N -0.106 121.052 121.223 -0.109 0.000 2.753 329 L HA 0.498 4.838 4.340 -0.000 0.000 0.238 329 L C 0.008 176.855 176.870 -0.038 0.000 1.028 329 L CA 0.464 55.241 54.840 -0.105 0.000 0.966 329 L CB 0.914 42.878 42.059 -0.157 0.000 1.681 329 L HN 0.321 nan 8.230 nan 0.000 0.511 330 E N 0.082 120.277 120.200 -0.008 0.000 2.646 330 E HA 0.127 4.477 4.350 -0.000 0.000 0.336 330 E C -0.222 176.455 176.600 0.129 0.000 1.027 330 E CA -0.180 56.252 56.400 0.053 0.000 0.765 330 E CB 0.712 30.436 29.700 0.040 0.000 1.545 330 E HN -0.011 nan 8.360 nan 0.000 0.382 331 K N 0.920 121.417 120.400 0.161 0.000 2.442 331 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 331 K C 1.318 178.167 176.600 0.415 0.000 1.044 331 K CA 1.456 57.933 56.287 0.317 0.000 0.948 331 K CB -0.040 32.623 32.500 0.272 0.000 0.762 331 K HN 0.510 nan 8.250 nan 0.000 0.472 332 T N -2.542 112.173 114.554 0.270 0.000 3.244 332 T HA 0.025 4.375 4.350 -0.000 0.000 0.254 332 T C -0.009 174.862 174.700 0.285 0.000 1.024 332 T CA -0.518 61.724 62.100 0.237 0.000 0.920 332 T CB -0.485 68.474 68.868 0.151 0.000 1.042 332 T HN -0.016 nan 8.240 nan 0.000 0.572 333 Y N 2.076 122.477 120.300 0.168 0.000 2.518 333 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 333 Y C 1.373 177.363 175.900 0.150 0.000 0.982 333 Y CA -1.517 56.634 58.100 0.085 0.000 1.234 333 Y CB 0.484 38.939 38.460 -0.009 0.000 1.114 333 Y HN 0.186 nan 8.280 nan 0.000 0.515 334 G N 5.453 114.186 108.800 -0.113 0.000 2.421 334 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 334 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 334 G C -0.768 174.043 174.900 -0.149 0.000 1.171 334 G CA 0.432 45.526 45.100 -0.011 0.000 0.775 334 G HN 0.541 nan 8.290 nan 0.000 0.543 335 P HA 0.031 nan 4.420 nan 0.000 0.223 335 P C 1.700 178.803 177.300 -0.329 0.000 1.144 335 P CA 1.490 64.275 63.100 -0.526 0.000 0.783 335 P CB 0.011 31.082 31.700 -1.048 0.000 0.771 336 A N -2.519 120.145 122.820 -0.261 0.000 2.030 336 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 336 A C 1.814 179.407 177.584 0.015 0.000 1.164 336 A CA 0.400 52.476 52.037 0.065 0.000 0.697 336 A CB -1.369 17.677 19.000 0.076 0.000 0.827 336 A HN 0.203 nan 8.150 nan 0.000 0.457 337 W N -0.804 120.538 121.300 0.070 0.000 2.658 337 W HA 0.178 4.838 4.660 -0.000 0.000 0.263 337 W C 1.845 178.414 176.519 0.084 0.000 1.274 337 W CA 0.297 57.697 57.345 0.090 0.000 1.343 337 W CB 0.115 29.607 29.460 0.054 0.000 1.106 337 W HN 0.308 nan 8.180 nan 0.000 0.615 338 I N -0.044 120.684 120.570 0.264 0.000 2.333 338 I HA -0.160 4.010 4.170 -0.000 0.000 0.246 338 I C 2.437 178.499 176.117 -0.091 0.000 1.106 338 I CA 1.393 62.763 61.300 0.117 0.000 1.411 338 I CB -0.318 37.740 38.000 0.096 0.000 1.082 338 I HN -0.069 nan 8.210 nan 0.000 0.420 339 A N 0.248 123.136 122.820 0.113 0.000 1.883 339 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 339 A C 2.232 179.908 177.584 0.154 0.000 1.186 339 A CA 1.768 53.916 52.037 0.184 0.000 0.624 339 A CB -1.266 17.937 19.000 0.338 0.000 0.822 339 A HN 0.592 nan 8.150 nan 0.000 0.444 340 Y N 0.842 121.162 120.300 0.034 0.000 2.128 340 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 340 Y C 2.599 178.534 175.900 0.058 0.000 1.154 340 Y CA 1.314 59.431 58.100 0.028 0.000 1.149 340 Y CB -0.944 37.554 38.460 0.062 0.000 0.976 340 Y HN 0.251 nan 8.280 nan 0.000 0.505 341 G N -1.580 107.223 108.800 0.006 0.000 2.440 341 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 341 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 341 G C 1.418 176.208 174.900 -0.183 0.000 1.154 341 G CA 1.271 46.156 45.100 -0.359 0.000 0.767 341 G HN 0.623 nan 8.290 nan 0.000 0.552 342 H N 0.691 119.734 119.070 -0.046 0.000 2.422 342 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 342 H C 2.957 178.211 175.328 -0.123 0.000 1.098 342 H CA 1.121 57.156 56.048 -0.023 0.000 1.315 342 H CB 0.237 29.980 29.762 -0.031 0.000 1.382 342 H HN 0.551 nan 8.280 nan 0.000 0.523 343 S N 0.253 115.869 115.700 -0.141 0.000 2.406 343 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 343 S C 1.631 175.959 174.600 -0.453 0.000 1.020 343 S CA 0.852 58.837 58.200 -0.358 0.000 0.965 343 S CB -0.353 62.509 63.200 -0.564 0.000 0.798 343 S HN 0.258 nan 8.310 nan 0.000 0.488 344 F N 2.129 121.964 119.950 -0.191 0.000 2.387 344 F HA 0.441 4.968 4.527 -0.000 0.000 0.294 344 F C 2.721 178.441 175.800 -0.133 0.000 1.093 344 F CA 0.118 58.006 58.000 -0.187 0.000 1.420 344 F CB -0.874 37.979 39.000 -0.244 0.000 1.086 344 F HN 0.249 nan 8.300 nan 0.000 0.531 345 A N 0.403 123.281 122.820 0.097 0.000 2.019 345 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 345 A C 2.205 179.821 177.584 0.053 0.000 1.164 345 A CA 2.085 54.195 52.037 0.122 0.000 0.644 345 A CB -1.209 17.949 19.000 0.263 0.000 0.805 345 A HN 0.293 nan 8.150 nan 0.000 0.449 346 V N -3.845 116.068 119.914 -0.001 0.000 2.992 346 V HA 0.091 4.211 4.120 -0.000 0.000 0.250 346 V C 1.504 177.573 176.094 -0.043 0.000 1.090 346 V CA 1.242 63.522 62.300 -0.033 0.000 1.101 346 V CB -0.406 31.372 31.823 -0.074 0.000 0.743 346 V HN 0.345 nan 8.190 nan 0.000 0.468 347 E N 0.449 120.622 120.200 -0.045 0.000 2.502 347 E HA 0.140 4.490 4.350 -0.000 0.000 0.194 347 E C 1.350 177.917 176.600 -0.054 0.000 1.062 347 E CA 0.762 57.143 56.400 -0.032 0.000 0.867 347 E CB 0.596 30.285 29.700 -0.019 0.000 0.888 347 E HN 0.750 nan 8.360 nan 0.000 0.510 348 S N -0.206 115.428 115.700 -0.110 0.000 1.646 348 S HA -0.190 4.280 4.470 -0.000 0.000 0.244 348 S C 0.130 174.397 174.600 -0.556 0.000 0.878 348 S CA 0.997 59.016 58.200 -0.301 0.000 1.313 348 S CB -0.807 62.287 63.200 -0.177 0.000 1.591 348 S HN 0.298 nan 8.310 nan 0.000 0.522 349 E N 2.464 122.522 120.200 -0.236 0.000 2.734 349 E HA -0.008 4.342 4.350 -0.000 0.000 0.235 349 E C 0.912 177.387 176.600 -0.208 0.000 1.107 349 E CA 0.332 56.619 56.400 -0.188 0.000 0.951 349 E CB -0.012 29.647 29.700 -0.069 0.000 0.955 349 E HN 0.503 nan 8.360 nan 0.000 0.515 350 H N 1.984 121.050 119.070 -0.007 0.000 2.512 350 H HA -0.023 4.533 4.556 -0.000 0.000 0.279 350 H C 0.696 175.985 175.328 -0.065 0.000 0.999 350 H CA 0.561 56.599 56.048 -0.016 0.000 1.283 350 H CB 0.489 30.254 29.762 0.005 0.000 1.421 350 H HN 0.449 nan 8.280 nan 0.000 0.554 351 D N 1.144 121.551 120.400 0.012 0.000 2.085 351 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 351 D C 2.178 178.394 176.300 -0.140 0.000 0.981 351 D CA 0.878 54.852 54.000 -0.043 0.000 0.834 351 D CB -0.051 40.722 40.800 -0.046 0.000 0.992 351 D HN 0.478 nan 8.370 nan 0.000 0.457 352 Q N 0.849 120.479 119.800 -0.284 0.000 2.124 352 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 352 Q C 1.182 176.881 176.000 -0.502 0.000 0.977 352 Q CA 0.766 56.241 55.803 -0.547 0.000 0.850 352 Q CB -0.043 28.025 28.738 -1.118 0.000 0.901 352 Q HN 0.122 nan 8.270 nan 0.000 0.429 356 A N -0.527 122.276 122.820 -0.027 0.000 1.969 356 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 356 A C 1.860 179.475 177.584 0.050 0.000 1.169 356 A CA 1.945 54.049 52.037 0.112 0.000 0.635 356 A CB -0.713 18.385 19.000 0.164 0.000 0.810 356 A HN 0.677 nan 8.150 nan 0.000 0.445 357 Y N -1.999 118.305 120.300 0.006 0.000 2.286 357 Y HA 0.035 4.585 4.550 0.000 0.000 0.293 357 Y C 2.025 177.872 175.900 -0.089 0.000 1.124 357 Y CA 0.221 58.269 58.100 -0.086 0.000 1.178 357 Y CB -0.850 37.475 38.460 -0.224 0.000 1.010 357 Y HN 0.306 nan 8.280 nan 0.000 0.536 358 F N 0.607 120.599 119.950 0.070 0.000 2.186 358 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 358 F C 2.587 178.360 175.800 -0.045 0.000 1.090 358 F CA 1.738 59.740 58.000 0.004 0.000 1.307 358 F CB -1.266 37.710 39.000 -0.041 0.000 1.019 358 F HN 0.104 nan 8.300 nan 0.000 0.489 359 T N -2.065 112.517 114.554 0.046 0.000 2.833 359 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 359 T C 2.124 176.760 174.700 -0.107 0.000 1.054 359 T CA 1.019 62.992 62.100 -0.211 0.000 1.135 359 T CB -0.849 67.595 68.868 -0.707 0.000 0.869 359 T HN 0.183 nan 8.240 nan 0.000 0.466 360 A N 1.295 124.147 122.820 0.052 0.000 2.066 360 A HA 0.546 4.866 4.320 -0.000 0.000 0.218 360 A C 2.639 180.299 177.584 0.126 0.000 1.157 360 A CA 1.178 53.296 52.037 0.135 0.000 0.670 360 A CB -0.954 18.177 19.000 0.217 0.000 0.804 360 A HN 0.666 nan 8.150 nan 0.000 0.453 361 A N -0.843 122.063 122.820 0.145 0.000 1.970 361 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 361 A C 2.035 179.696 177.584 0.129 0.000 1.170 361 A CA 1.280 53.419 52.037 0.169 0.000 0.645 361 A CB -0.243 18.912 19.000 0.259 0.000 0.816 361 A HN 0.449 nan 8.150 nan 0.000 0.447 362 Q N -0.016 119.837 119.800 0.089 0.000 2.187 362 Q HA 0.141 4.481 4.340 -0.000 0.000 0.199 362 Q C 0.948 176.975 176.000 0.046 0.000 0.957 362 Q CA 0.503 56.338 55.803 0.052 0.000 0.857 362 Q CB -0.546 28.196 28.738 0.006 0.000 0.929 362 Q HN 0.620 nan 8.270 nan 0.000 0.453 366 G N 0.643 109.512 108.800 0.116 0.000 2.241 366 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 366 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 366 G C 0.150 175.160 174.900 0.183 0.000 0.998 366 G CA 0.111 45.281 45.100 0.118 0.000 0.621 366 G HN 0.729 nan 8.290 nan 0.000 0.519 367 C N 2.961 122.395 119.300 0.224 0.000 2.527 367 C HA 0.635 5.095 4.460 -0.000 0.000 0.396 367 C C 2.108 177.280 174.990 0.303 0.000 1.289 367 C CA 0.283 59.512 59.018 0.351 0.000 2.047 367 C CB -0.005 27.927 27.740 0.320 0.000 2.568 367 C HN 0.570 nan 8.230 nan 0.000 0.573 368 H N 4.345 123.595 119.070 0.300 0.000 2.562 368 H HA 0.043 4.599 4.556 0.000 0.000 0.267 368 H C 1.548 176.950 175.328 0.124 0.000 0.959 368 H CA 0.776 56.935 56.048 0.186 0.000 1.204 368 H CB -0.198 29.668 29.762 0.173 0.000 1.430 368 H HN 0.718 nan 8.280 nan 0.000 0.545 369 L N 0.749 121.770 121.223 -0.338 0.000 2.017 369 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 369 L C -1.027 175.866 176.870 0.038 0.000 1.073 369 L CA 0.242 54.979 54.840 -0.173 0.000 0.745 369 L CB -1.366 40.634 42.059 -0.099 0.000 0.894 369 L HN 0.252 nan 8.230 nan 0.000 0.432 373 Y N 1.627 121.749 120.300 -0.297 0.000 2.517 373 Y HA 0.292 4.842 4.550 -0.000 0.000 0.281 373 Y C 2.279 177.798 175.900 -0.634 0.000 1.125 373 Y CA 1.370 59.143 58.100 -0.544 0.000 1.283 373 Y CB -0.112 37.745 38.460 -1.005 0.000 1.042 373 Y HN 0.281 nan 8.280 nan 0.000 0.547 374 I N -3.246 116.997 120.570 -0.545 0.000 2.716 374 I HA 0.098 4.268 4.170 -0.000 0.000 0.259 374 I C 2.306 178.003 176.117 -0.700 0.000 1.172 374 I CA 1.136 61.978 61.300 -0.764 0.000 1.478 374 I CB -1.047 36.184 38.000 -1.282 0.000 1.104 374 I HN 0.116 nan 8.210 nan 0.000 0.439 375 G N 2.431 110.911 108.800 -0.533 0.000 2.421 375 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 375 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 375 G C 1.651 176.146 174.900 -0.675 0.000 1.171 375 G CA 0.901 45.588 45.100 -0.688 0.000 0.775 375 G HN 0.353 nan 8.290 nan 0.000 0.543 376 L N 0.639 121.669 121.223 -0.321 0.000 2.005 376 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 376 L C 2.447 179.320 176.870 0.006 0.000 1.072 376 L CA 1.984 56.860 54.840 0.061 0.000 0.744 376 L CB -0.596 41.581 42.059 0.197 0.000 0.895 376 L HN 0.116 nan 8.230 nan 0.000 0.433 377 E N -1.016 119.144 120.200 -0.068 0.000 2.265 377 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 377 E C 2.091 178.592 176.600 -0.164 0.000 0.996 377 E CA 1.019 57.367 56.400 -0.088 0.000 0.832 377 E CB -0.298 29.378 29.700 -0.040 0.000 0.756 377 E HN 0.571 nan 8.360 nan 0.000 0.491 378 Y N 0.565 120.766 120.300 -0.165 0.000 2.206 378 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 378 Y C 2.610 178.449 175.900 -0.102 0.000 1.123 378 Y CA 1.114 59.128 58.100 -0.144 0.000 1.142 378 Y CB -0.847 37.506 38.460 -0.179 0.000 1.006 378 Y HN 0.073 nan 8.280 nan 0.000 0.518 379 G N -0.434 108.420 108.800 0.089 0.000 2.448 379 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 379 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 379 G C 1.545 176.479 174.900 0.056 0.000 1.127 379 G CA 0.752 45.903 45.100 0.084 0.000 0.766 379 G HN 0.364 nan 8.290 nan 0.000 0.552 380 L N 0.855 122.082 121.223 0.007 0.000 2.418 380 L HA 0.082 4.422 4.340 -0.000 0.000 0.218 380 L C 2.531 179.330 176.870 -0.119 0.000 1.125 380 L CA 1.352 56.161 54.840 -0.052 0.000 0.835 380 L CB -0.106 41.888 42.059 -0.108 0.000 0.953 380 L HN 0.353 nan 8.230 nan 0.000 0.454 381 T N -4.331 110.163 114.554 -0.101 0.000 3.176 381 T HA 0.141 4.491 4.350 -0.000 0.000 0.263 381 T C 0.614 175.321 174.700 0.011 0.000 1.021 381 T CA -0.353 61.711 62.100 -0.061 0.000 0.905 381 T CB -0.078 68.756 68.868 -0.057 0.000 1.057 381 T HN 0.293 nan 8.240 nan 0.000 0.558 382 N N 1.222 119.932 118.700 0.017 0.000 2.850 382 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 382 N C -0.485 175.034 175.510 0.014 0.000 1.060 382 N CA 0.616 53.676 53.050 0.018 0.000 0.825 382 N CB -2.090 36.406 38.487 0.015 0.000 1.132 382 N HN 0.550 nan 8.380 nan 0.000 0.564 383 N N 0.901 119.620 118.700 0.031 0.000 2.843 383 N HA 0.072 4.812 4.740 -0.000 0.000 0.284 383 N C 1.225 176.696 175.510 -0.065 0.000 1.274 383 N CA 0.614 53.650 53.050 -0.022 0.000 1.045 383 N CB 0.161 38.647 38.487 -0.002 0.000 1.370 383 N HN 0.440 nan 8.380 nan 0.000 0.525 384 S N 0.164 115.847 115.700 -0.028 0.000 2.407 384 S HA -0.242 4.228 4.470 -0.000 0.000 0.235 384 S C 1.810 176.386 174.600 -0.039 0.000 1.036 384 S CA 1.038 59.228 58.200 -0.016 0.000 1.013 384 S CB -0.048 63.148 63.200 -0.007 0.000 0.820 384 S HN 0.383 nan 8.310 nan 0.000 0.476 385 K N 0.818 121.177 120.400 -0.068 0.000 2.155 385 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 385 K C 1.873 178.418 176.600 -0.093 0.000 1.052 385 K CA 0.954 57.202 56.287 -0.066 0.000 0.948 385 K CB -0.194 32.268 32.500 -0.062 0.000 0.728 385 K HN 0.429 nan 8.250 nan 0.000 0.448 386 L N -0.041 121.066 121.223 -0.194 0.000 2.558 386 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 386 L C 2.070 178.893 176.870 -0.078 0.000 1.128 386 L CA 0.255 54.958 54.840 -0.230 0.000 0.868 386 L CB 0.091 41.751 42.059 -0.664 0.000 1.006 386 L HN 0.197 nan 8.230 nan 0.000 0.454 387 A N -0.548 122.208 122.820 -0.108 0.000 1.975 387 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 387 A C 2.271 179.756 177.584 -0.166 0.000 1.170 387 A CA 0.877 52.820 52.037 -0.156 0.000 0.656 387 A CB -0.139 18.802 19.000 -0.098 0.000 0.821 387 A HN 0.260 nan 8.150 nan 0.000 0.449 388 E N 0.330 120.537 120.200 0.012 0.000 2.216 388 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 388 E C 2.112 178.744 176.600 0.053 0.000 0.988 388 E CA 0.425 56.880 56.400 0.091 0.000 0.834 388 E CB -0.172 29.561 29.700 0.056 0.000 0.772 388 E HN 0.576 nan 8.360 nan 0.000 0.479 389 R N -0.835 119.668 120.500 0.004 0.000 2.073 389 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 389 R C 2.181 178.397 176.300 -0.140 0.000 1.134 389 R CA 1.443 57.495 56.100 -0.081 0.000 0.952 389 R CB -0.232 29.982 30.300 -0.144 0.000 0.850 389 R HN 0.158 nan 8.270 nan 0.000 0.433 390 F N -1.175 118.731 119.950 -0.074 0.000 2.710 390 F HA 0.003 4.530 4.527 0.000 0.000 0.298 390 F C 1.542 177.301 175.800 -0.068 0.000 1.137 390 F CA 0.330 58.284 58.000 -0.077 0.000 1.444 390 F CB 0.125 39.058 39.000 -0.113 0.000 1.111 390 F HN -0.067 nan 8.300 nan 0.000 0.580 391 F N 0.132 120.148 119.950 0.111 0.000 2.179 391 F HA -0.114 4.413 4.527 0.000 0.000 0.292 391 F C 2.780 178.574 175.800 -0.010 0.000 1.089 391 F CA 1.051 59.051 58.000 -0.000 0.000 1.295 391 F CB -1.354 37.581 39.000 -0.108 0.000 1.041 391 F HN -0.081 nan 8.300 nan 0.000 0.487 392 S N -0.587 115.221 115.700 0.180 0.000 2.447 392 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 392 S C 1.756 176.395 174.600 0.065 0.000 1.006 392 S CA 0.823 59.085 58.200 0.102 0.000 0.957 392 S CB -0.641 62.601 63.200 0.070 0.000 0.773 392 S HN 0.479 nan 8.310 nan 0.000 0.507 393 Q N 1.128 120.952 119.800 0.040 0.000 2.046 393 Q HA 0.102 4.442 4.340 -0.000 0.000 0.200 393 Q C 2.592 178.642 176.000 0.083 0.000 0.975 393 Q CA 1.418 57.233 55.803 0.020 0.000 0.836 393 Q CB -0.460 28.241 28.738 -0.061 0.000 0.896 393 Q HN 0.760 nan 8.270 nan 0.000 0.428 394 A N 0.602 123.506 122.820 0.139 0.000 2.014 394 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 394 A C 2.021 179.656 177.584 0.086 0.000 1.163 394 A CA 0.689 52.833 52.037 0.179 0.000 0.652 394 A CB -0.483 18.672 19.000 0.259 0.000 0.808 394 A HN 0.260 nan 8.150 nan 0.000 0.449 395 L N 0.531 121.805 121.223 0.086 0.000 2.017 395 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 395 L C 2.117 179.003 176.870 0.026 0.000 1.073 395 L CA 1.531 56.402 54.840 0.053 0.000 0.745 395 L CB -0.415 41.700 42.059 0.094 0.000 0.894 395 L HN 0.550 nan 8.230 nan 0.000 0.432 396 S N -1.120 114.603 115.700 0.039 0.000 3.033 396 S HA 0.214 4.684 4.470 -0.000 0.000 0.258 396 S C 0.821 175.436 174.600 0.025 0.000 1.207 396 S CA -0.045 58.171 58.200 0.027 0.000 1.248 396 S CB -0.349 62.868 63.200 0.028 0.000 0.932 396 S HN 0.395 nan 8.310 nan 0.000 0.472 397 I N -1.353 119.220 120.570 0.006 0.000 4.886 397 I HA 0.297 4.467 4.170 -0.000 0.000 0.312 397 I C 0.729 176.816 176.117 -0.049 0.000 1.161 397 I CA 0.131 61.440 61.300 0.015 0.000 1.393 397 I CB 0.379 38.434 38.000 0.093 0.000 1.647 397 I HN 0.391 nan 8.210 nan 0.000 0.496 398 A N 1.217 123.934 122.820 -0.171 0.000 3.410 398 A HA 0.515 4.835 4.320 -0.000 0.000 0.276 398 A C -2.190 175.297 177.584 -0.162 0.000 0.995 398 A CA -0.775 51.132 52.037 -0.218 0.000 0.934 398 A CB -0.330 18.390 19.000 -0.468 0.000 1.191 398 A HN -0.024 nan 8.150 nan 0.000 0.511 399 P HA -0.151 nan 4.420 nan 0.000 0.220 399 P C 0.616 177.898 177.300 -0.030 0.000 1.144 399 P CA 1.276 64.359 63.100 -0.028 0.000 0.800 399 P CB 0.325 32.018 31.700 -0.012 0.000 0.772 400 E N -0.469 119.696 120.200 -0.058 0.000 2.335 400 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 400 E C -0.118 176.430 176.600 -0.087 0.000 1.077 400 E CA 0.126 56.487 56.400 -0.065 0.000 1.010 400 E CB -0.755 28.901 29.700 -0.073 0.000 1.141 400 E HN 0.233 nan 8.360 nan 0.000 0.452 401 D N 1.109 121.464 120.400 -0.075 0.000 2.347 401 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 401 D C -1.745 174.534 176.300 -0.036 0.000 1.149 401 D CA -2.280 51.679 54.000 -0.069 0.000 0.850 401 D CB 1.690 42.468 40.800 -0.036 0.000 1.061 401 D HN -0.130 nan 8.370 nan 0.000 0.487 402 P HA 0.022 nan 4.420 nan 0.000 0.227 402 P C 1.140 178.481 177.300 0.069 0.000 1.161 402 P CA 0.351 63.407 63.100 -0.072 0.000 0.788 402 P CB 0.188 31.751 31.700 -0.227 0.000 0.822 403 F N -0.721 119.274 119.950 0.075 0.000 2.259 403 F HA -0.040 4.487 4.527 0.000 0.000 0.298 403 F C 1.639 177.476 175.800 0.062 0.000 1.088 403 F CA -0.060 57.982 58.000 0.071 0.000 1.358 403 F CB -1.434 37.596 39.000 0.050 0.000 1.040 403 F HN -0.295 nan 8.300 nan 0.000 0.505 407 E N 1.644 122.030 120.200 0.310 0.000 2.160 407 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 407 E C 2.308 178.728 176.600 -0.299 0.000 0.991 407 E CA 1.320 57.795 56.400 0.124 0.000 0.810 407 E CB -0.139 29.611 29.700 0.085 0.000 0.742 407 E HN 0.329 nan 8.360 nan 0.000 0.466 408 V N 0.866 120.331 119.914 -0.749 0.000 2.427 408 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 408 V C 2.372 177.993 176.094 -0.788 0.000 1.051 408 V CA 1.886 63.451 62.300 -1.225 0.000 1.048 408 V CB -1.090 29.768 31.823 -1.608 0.000 0.666 408 V HN 0.320 nan 8.190 nan 0.000 0.456 409 G N -0.246 108.187 108.800 -0.611 0.000 2.404 409 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 409 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 409 G C 1.714 176.299 174.900 -0.525 0.000 1.174 409 G CA 1.026 45.633 45.100 -0.822 0.000 0.780 409 G HN 0.310 nan 8.290 nan 0.000 0.537 410 V N 0.461 120.346 119.914 -0.049 0.000 2.278 410 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 410 V C 3.075 179.274 176.094 0.175 0.000 1.062 410 V CA 1.878 64.330 62.300 0.254 0.000 1.038 410 V CB -0.462 31.505 31.823 0.240 0.000 0.646 410 V HN 0.238 nan 8.190 nan 0.000 0.447 411 V N -0.253 119.708 119.914 0.078 0.000 2.343 411 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 411 V C 2.615 178.748 176.094 0.065 0.000 1.051 411 V CA 2.044 64.412 62.300 0.114 0.000 1.036 411 V CB -0.965 30.976 31.823 0.197 0.000 0.654 411 V HN 0.605 nan 8.190 nan 0.000 0.451 412 A N -0.707 122.089 122.820 -0.040 0.000 1.933 412 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 412 A C 2.111 179.701 177.584 0.010 0.000 1.175 412 A CA 1.988 53.991 52.037 -0.057 0.000 0.628 412 A CB -0.750 18.174 19.000 -0.126 0.000 0.814 412 A HN 0.564 nan 8.150 nan 0.000 0.444 413 F N 0.710 120.645 119.950 -0.024 0.000 2.126 413 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 413 F C 2.307 178.186 175.800 0.132 0.000 1.096 413 F CA 2.273 60.358 58.000 0.141 0.000 1.255 413 F CB -0.135 39.019 39.000 0.257 0.000 0.997 413 F HN 0.303 nan 8.300 nan 0.000 0.479 414 Q N -0.289 119.691 119.800 0.299 0.000 2.444 414 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 414 Q C 1.071 177.079 176.000 0.013 0.000 0.948 414 Q CA 0.308 56.227 55.803 0.194 0.000 0.946 414 Q CB -0.109 28.781 28.738 0.252 0.000 1.027 414 Q HN 0.422 nan 8.270 nan 0.000 0.513 415 N N -0.297 118.362 118.700 -0.069 0.000 2.422 415 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 415 N C 1.004 176.326 175.510 -0.314 0.000 1.080 415 N CA 1.006 53.972 53.050 -0.139 0.000 0.893 415 N CB 0.903 39.324 38.487 -0.110 0.000 0.973 415 N HN 0.374 nan 8.380 nan 0.000 0.456 416 G N 0.853 109.333 108.800 -0.533 0.000 2.157 416 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 416 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 416 G C 0.031 174.095 174.900 -1.394 0.000 0.979 416 G CA -0.094 44.299 45.100 -1.178 0.000 0.650 416 G HN 0.415 nan 8.290 nan 0.000 0.529 417 E N 0.721 120.496 120.200 -0.709 0.000 2.452 417 E HA 0.152 4.502 4.350 -0.000 0.000 0.293 417 E C 1.428 177.887 176.600 -0.234 0.000 1.535 417 E CA -0.677 55.475 56.400 -0.413 0.000 1.816 417 E CB -0.172 29.407 29.700 -0.202 0.000 1.494 417 E HN 0.586 nan 8.360 nan 0.000 0.464 418 W N 0.975 122.226 121.300 -0.082 0.000 2.305 418 W HA -0.328 4.332 4.660 -0.000 0.000 0.308 418 W C 2.449 178.968 176.519 0.001 0.000 1.226 418 W CA 1.606 58.926 57.345 -0.041 0.000 1.253 418 W CB -1.130 28.293 29.460 -0.062 0.000 1.146 418 W HN 0.360 nan 8.180 nan 0.000 0.507 419 K N 0.803 121.315 120.400 0.188 0.000 2.044 419 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 419 K C 1.867 178.507 176.600 0.068 0.000 1.049 419 K CA 2.895 59.247 56.287 0.109 0.000 0.927 419 K CB -1.751 30.786 32.500 0.063 0.000 0.713 419 K HN 0.434 nan 8.250 nan 0.000 0.443 420 T N -2.726 111.858 114.554 0.049 0.000 3.014 420 T HA 0.365 4.715 4.350 -0.000 0.000 0.263 420 T C 2.329 177.090 174.700 0.103 0.000 1.078 420 T CA 0.994 63.130 62.100 0.061 0.000 1.135 420 T CB -0.067 68.853 68.868 0.087 0.000 0.895 420 T HN 0.499 nan 8.240 nan 0.000 0.480 421 A N 1.915 124.763 122.820 0.046 0.000 1.978 421 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 421 A C 2.273 179.721 177.584 -0.227 0.000 1.170 421 A CA 1.805 53.764 52.037 -0.130 0.000 0.636 421 A CB -0.800 18.191 19.000 -0.015 0.000 0.810 421 A HN 0.671 nan 8.150 nan 0.000 0.448 422 E N 0.288 120.496 120.200 0.013 0.000 2.150 422 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 422 E C 1.939 178.555 176.600 0.026 0.000 0.985 422 E CA 1.393 57.839 56.400 0.077 0.000 0.814 422 E CB -0.104 29.657 29.700 0.102 0.000 0.752 422 E HN 0.797 nan 8.360 nan 0.000 0.466 423 K N -0.595 119.770 120.400 -0.058 0.000 2.097 423 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 423 K C 1.627 178.086 176.600 -0.236 0.000 1.050 423 K CA 1.491 57.666 56.287 -0.187 0.000 0.938 423 K CB -0.526 31.773 32.500 -0.334 0.000 0.718 423 K HN 0.146 nan 8.250 nan 0.000 0.442 424 W N -0.005 121.206 121.300 -0.148 0.000 2.418 424 W HA 0.104 4.764 4.660 0.000 0.000 0.292 424 W C 1.715 178.227 176.519 -0.010 0.000 1.213 424 W CA -0.070 57.187 57.345 -0.146 0.000 1.283 424 W CB -0.243 29.048 29.460 -0.281 0.000 1.119 424 W HN -0.061 nan 8.180 nan 0.000 0.542 425 F N 0.164 120.198 119.950 0.141 0.000 2.186 425 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 425 F C 2.091 177.921 175.800 0.050 0.000 1.090 425 F CA 0.866 58.893 58.000 0.045 0.000 1.307 425 F CB -1.375 37.604 39.000 -0.035 0.000 1.019 425 F HN -0.153 nan 8.300 nan 0.000 0.489 426 L N -0.643 120.708 121.223 0.214 0.000 2.072 426 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 426 L C 2.093 179.012 176.870 0.082 0.000 1.079 426 L CA 1.227 56.144 54.840 0.129 0.000 0.752 426 L CB -0.705 41.401 42.059 0.078 0.000 0.906 426 L HN 0.014 nan 8.230 nan 0.000 0.436 427 D N 0.464 120.886 120.400 0.036 0.000 2.144 427 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 427 D C 2.182 178.513 176.300 0.051 0.000 0.984 427 D CA 1.455 55.453 54.000 -0.004 0.000 0.834 427 D CB 0.110 40.849 40.800 -0.101 0.000 0.955 427 D HN 0.297 nan 8.370 nan 0.000 0.465 428 A N 0.746 123.643 122.820 0.129 0.000 1.898 428 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 428 A C 2.144 179.784 177.584 0.093 0.000 1.181 428 A CA 0.768 52.886 52.037 0.134 0.000 0.620 428 A CB -0.647 18.505 19.000 0.253 0.000 0.819 428 A HN 0.216 nan 8.150 nan 0.000 0.442 429 L N 0.451 121.751 121.223 0.128 0.000 2.012 429 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 429 L C 2.208 179.111 176.870 0.055 0.000 1.073 429 L CA 2.432 57.339 54.840 0.112 0.000 0.748 429 L CB -0.809 41.340 42.059 0.150 0.000 0.891 429 L HN 0.555 nan 8.230 nan 0.000 0.431 430 E N -0.150 120.075 120.200 0.041 0.000 2.007 430 E HA -0.323 4.027 4.350 -0.000 0.000 0.203 430 E C 2.220 178.811 176.600 -0.015 0.000 1.020 430 E CA 2.029 58.435 56.400 0.010 0.000 0.845 430 E CB -0.538 29.160 29.700 -0.004 0.000 0.779 430 E HN 0.557 nan 8.360 nan 0.000 0.466 431 K N 1.026 121.411 120.400 -0.026 0.000 1.980 431 K HA -0.227 4.093 4.320 -0.000 0.000 0.223 431 K C 2.445 178.996 176.600 -0.081 0.000 1.052 431 K CA 2.445 58.700 56.287 -0.054 0.000 0.974 431 K CB -2.150 30.315 32.500 -0.058 0.000 0.734 431 K HN 0.267 nan 8.250 nan 0.000 0.447 432 I N 0.858 121.367 120.570 -0.102 0.000 2.730 432 I HA 0.008 4.178 4.170 -0.000 0.000 0.266 432 I C 2.715 178.749 176.117 -0.138 0.000 1.228 432 I CA 3.306 64.506 61.300 -0.167 0.000 1.445 432 I CB -2.344 35.529 38.000 -0.212 0.000 1.102 432 I HN 0.796 nan 8.210 nan 0.000 0.464 433 K N -0.335 120.020 120.400 -0.075 0.000 2.190 433 K HA 0.612 4.932 4.320 -0.000 0.000 0.202 433 K C 2.463 179.035 176.600 -0.047 0.000 1.045 433 K CA 1.329 57.586 56.287 -0.051 0.000 0.976 433 K CB -0.987 31.508 32.500 -0.009 0.000 0.849 433 K HN 1.058 nan 8.250 nan 0.000 0.468 434 A N 0.957 123.751 122.820 -0.042 0.000 1.881 434 A HA 0.390 4.710 4.320 -0.000 0.000 0.210 434 A C 2.684 180.239 177.584 -0.050 0.000 1.239 434 A CA 1.863 53.877 52.037 -0.038 0.000 0.629 434 A CB -0.944 18.039 19.000 -0.029 0.000 0.906 434 A HN 1.083 nan 8.150 nan 0.000 0.460 435 I N -0.636 119.899 120.570 -0.059 0.000 2.191 435 I HA 0.135 4.305 4.170 -0.000 0.000 0.248 435 I C 1.490 177.563 176.117 -0.073 0.000 1.061 435 I CA 2.111 63.370 61.300 -0.068 0.000 1.329 435 I CB -1.426 36.524 38.000 -0.084 0.000 1.024 435 I HN 1.246 nan 8.210 nan 0.000 0.423 436 G N -1.302 107.448 108.800 -0.082 0.000 1.882 436 G HA2 0.619 4.579 3.960 -0.000 0.000 0.256 436 G HA3 0.619 4.579 3.960 -0.000 0.000 0.256 436 G C -0.789 174.059 174.900 -0.086 0.000 2.065 436 G CA 0.437 45.492 45.100 -0.075 0.000 0.882 436 G HN 1.464 nan 8.290 nan 0.000 0.574 437 N N -0.848 117.812 118.700 -0.066 0.000 2.434 437 N HA 0.917 5.657 4.740 -0.000 0.000 0.266 437 N C 0.685 176.170 175.510 -0.042 0.000 1.223 437 N CA 0.575 53.584 53.050 -0.069 0.000 0.972 437 N CB 1.042 39.496 38.487 -0.055 0.000 1.207 437 N HN 1.713 nan 8.380 nan 0.000 0.525 438 E N -2.118 118.062 120.200 -0.034 0.000 2.671 438 E HA 0.631 4.981 4.350 -0.000 0.000 0.204 438 E C 0.762 177.369 176.600 0.012 0.000 0.940 438 E CA 0.967 57.368 56.400 0.002 0.000 1.328 438 E CB -0.667 29.047 29.700 0.024 0.000 1.214 438 E HN 2.545 nan 8.360 nan 0.000 0.624 439 V N -0.764 119.147 119.914 -0.005 0.000 6.548 439 V HA -0.068 4.052 4.120 -0.000 0.000 0.355 439 V C 1.665 177.765 176.094 0.009 0.000 0.393 439 V CA 2.084 64.391 62.300 0.012 0.000 0.714 439 V CB -2.980 28.862 31.823 0.032 0.000 0.276 439 V HN 1.281 nan 8.190 nan 0.000 1.300 440 T N -1.016 113.500 114.554 -0.063 0.000 3.118 440 T HA 0.397 4.747 4.350 -0.000 0.000 0.269 440 T C 2.364 177.039 174.700 -0.042 0.000 1.166 440 T CA 2.723 64.756 62.100 -0.111 0.000 1.073 440 T CB -0.299 68.383 68.868 -0.309 0.000 0.884 440 T HN 2.461 nan 8.240 nan 0.000 0.550 441 V N 0.932 120.914 119.914 0.113 0.000 3.330 441 V HA 0.288 4.408 4.120 -0.000 0.000 0.273 441 V C 1.216 177.489 176.094 0.297 0.000 1.179 441 V CA 1.344 63.895 62.300 0.418 0.000 1.174 441 V CB -2.023 30.008 31.823 0.347 0.000 0.794 441 V HN 0.725 nan 8.190 nan 0.000 0.527 442 D N 0.766 121.273 120.400 0.177 0.000 2.419 442 D HA 0.483 5.123 4.640 -0.000 0.000 0.281 442 D C 1.164 177.540 176.300 0.127 0.000 1.398 442 D CA 1.076 55.144 54.000 0.112 0.000 1.047 442 D CB -1.278 39.557 40.800 0.059 0.000 1.115 442 D HN 2.016 nan 8.370 nan 0.000 0.540 443 K N -0.180 120.276 120.400 0.094 0.000 2.975 443 K HA -0.098 4.222 4.320 -0.000 0.000 0.257 443 K C -0.014 176.653 176.600 0.112 0.000 1.005 443 K CA 1.679 57.999 56.287 0.055 0.000 0.738 443 K CB -2.638 29.863 32.500 0.003 0.000 1.236 443 K HN 1.523 nan 8.250 nan 0.000 0.483 444 W N -0.761 120.523 121.300 -0.026 0.000 2.799 444 W HA 0.658 5.318 4.660 -0.000 0.000 0.349 444 W C 0.826 177.337 176.519 -0.013 0.000 1.100 444 W CA -0.099 57.234 57.345 -0.019 0.000 1.174 444 W CB 1.614 31.085 29.460 0.018 0.000 1.427 444 W HN 0.310 nan 8.180 nan 0.000 0.547 445 E N 2.349 121.540 120.200 -1.682 0.000 1.833 445 E HA -0.009 4.341 4.350 -0.000 0.000 0.220 445 E C -1.539 174.204 176.600 -1.429 0.000 1.055 445 E CA 0.260 55.719 56.400 -1.569 0.000 1.368 445 E CB -0.234 29.090 29.700 -0.625 0.000 4.088 445 E HN 0.237 nan 8.360 nan 0.000 0.925 446 P HA -0.206 nan 4.420 nan 0.000 0.218 446 P C 1.783 178.902 177.300 -0.303 0.000 1.165 446 P CA 1.795 64.613 63.100 -0.469 0.000 0.922 446 P CB -0.270 31.260 31.700 -0.283 0.000 0.794 447 L N -1.229 119.954 121.223 -0.067 0.000 2.151 447 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 447 L C 2.067 178.864 176.870 -0.122 0.000 1.084 447 L CA 1.899 56.799 54.840 0.099 0.000 0.764 447 L CB -1.145 41.220 42.059 0.509 0.000 0.891 447 L HN -0.064 nan 8.230 nan 0.000 0.435 448 L N -0.822 120.348 121.223 -0.087 0.000 2.162 448 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 448 L C 2.391 179.134 176.870 -0.212 0.000 1.086 448 L CA 1.046 55.848 54.840 -0.063 0.000 0.778 448 L CB -1.135 40.985 42.059 0.102 0.000 0.928 448 L HN 0.439 nan 8.230 nan 0.000 0.446 449 N N 1.087 119.650 118.700 -0.229 0.000 2.205 449 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 449 N C 1.354 176.726 175.510 -0.230 0.000 1.015 449 N CA 1.607 54.531 53.050 -0.210 0.000 0.862 449 N CB -0.199 38.202 38.487 -0.144 0.000 0.986 449 N HN 0.373 nan 8.380 nan 0.000 0.429 450 N N 0.889 119.361 118.700 -0.379 0.000 2.135 450 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 450 N C 1.912 177.177 175.510 -0.407 0.000 1.027 450 N CA 0.649 53.391 53.050 -0.512 0.000 0.849 450 N CB -0.455 37.441 38.487 -0.986 0.000 1.002 450 N HN 0.295 nan 8.380 nan 0.000 0.425 451 L N 0.573 121.464 121.223 -0.554 0.000 2.353 451 L HA -0.017 4.323 4.340 -0.000 0.000 0.220 451 L C 2.273 178.720 176.870 -0.705 0.000 1.133 451 L CA 0.830 55.246 54.840 -0.708 0.000 0.798 451 L CB -0.537 40.709 42.059 -1.356 0.000 0.922 451 L HN 0.196 nan 8.230 nan 0.000 0.445 452 G N -1.627 106.849 108.800 -0.540 0.000 2.421 452 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 452 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 452 G C 1.455 176.244 174.900 -0.186 0.000 1.143 452 G CA 0.299 45.090 45.100 -0.515 0.000 0.784 452 G HN 0.419 nan 8.290 nan 0.000 0.541 453 H N -0.244 118.734 119.070 -0.154 0.000 2.415 453 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 453 H C 2.801 178.212 175.328 0.138 0.000 1.048 453 H CA 1.139 57.203 56.048 0.028 0.000 1.365 453 H CB 0.257 29.971 29.762 -0.080 0.000 1.421 453 H HN 0.207 nan 8.280 nan 0.000 0.533 454 V N 0.261 120.321 119.914 0.244 0.000 2.343 454 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 454 V C 2.679 178.824 176.094 0.084 0.000 1.051 454 V CA 1.414 63.890 62.300 0.293 0.000 1.036 454 V CB -0.762 31.255 31.823 0.323 0.000 0.654 454 V HN 0.482 nan 8.190 nan 0.000 0.451 455 C N -0.436 118.874 119.300 0.017 0.000 2.464 455 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 455 C C 2.868 177.817 174.990 -0.069 0.000 1.375 455 C CA 0.713 59.726 59.018 -0.008 0.000 1.761 455 C CB -1.120 26.651 27.740 0.052 0.000 1.944 455 C HN 0.538 nan 8.230 nan 0.000 0.509 456 R N 1.021 121.500 120.500 -0.036 0.000 2.148 456 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 456 R C 2.010 178.226 176.300 -0.139 0.000 1.088 456 R CA 0.974 57.060 56.100 -0.024 0.000 0.985 456 R CB -0.050 30.263 30.300 0.021 0.000 0.880 456 R HN 0.361 nan 8.270 nan 0.000 0.451 457 K N 0.501 120.759 120.400 -0.236 0.000 2.116 457 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 457 K C 1.796 178.080 176.600 -0.526 0.000 1.052 457 K CA 0.836 56.770 56.287 -0.589 0.000 0.952 457 K CB 0.023 31.891 32.500 -1.054 0.000 0.729 457 K HN 0.268 nan 8.250 nan 0.000 0.446 458 L N 0.842 121.902 121.223 -0.271 0.000 2.627 458 L HA 0.050 4.390 4.340 -0.000 0.000 0.233 458 L C 0.311 177.044 176.870 -0.229 0.000 1.144 458 L CA 0.288 55.044 54.840 -0.139 0.000 0.892 458 L CB -0.311 41.730 42.059 -0.030 0.000 1.039 458 L HN 0.167 nan 8.230 nan 0.000 0.442 459 K N -1.003 119.168 120.400 -0.381 0.000 3.446 459 K HA -0.203 4.117 4.320 -0.000 0.000 0.312 459 K C 0.427 176.477 176.600 -0.916 0.000 1.329 459 K CA 0.750 56.571 56.287 -0.776 0.000 0.935 459 K CB -1.319 30.865 32.500 -0.526 0.000 1.281 459 K HN 0.296 nan 8.250 nan 0.000 0.457 460 K N 0.823 120.947 120.400 -0.461 0.000 2.878 460 K HA -0.024 4.296 4.320 -0.000 0.000 0.242 460 K C 0.581 177.079 176.600 -0.170 0.000 0.985 460 K CA 0.078 56.210 56.287 -0.259 0.000 1.168 460 K CB -0.232 32.213 32.500 -0.091 0.000 0.993 460 K HN 0.199 nan 8.250 nan 0.000 0.476 461 Y N 0.705 120.972 120.300 -0.054 0.000 2.136 461 Y HA -0.418 4.132 4.550 -0.000 0.000 0.271 461 Y C 2.438 178.304 175.900 -0.058 0.000 1.252 461 Y CA 1.316 59.368 58.100 -0.080 0.000 1.117 461 Y CB -1.392 37.001 38.460 -0.111 0.000 0.932 461 Y HN 0.284 nan 8.280 nan 0.000 0.512 462 A N 0.233 123.108 122.820 0.092 0.000 1.863 462 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 462 A C 2.215 179.815 177.584 0.027 0.000 1.233 462 A CA 2.444 54.507 52.037 0.043 0.000 0.655 462 A CB -1.099 17.912 19.000 0.018 0.000 0.839 462 A HN 0.583 nan 8.150 nan 0.000 0.454 463 E N -0.810 119.408 120.200 0.030 0.000 2.153 463 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 463 E C 2.317 179.000 176.600 0.137 0.000 0.988 463 E CA 0.758 57.189 56.400 0.051 0.000 0.811 463 E CB -0.264 29.503 29.700 0.112 0.000 0.746 463 E HN 0.626 nan 8.360 nan 0.000 0.466 464 A N 1.100 124.002 122.820 0.138 0.000 1.858 464 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 464 A C 2.156 179.824 177.584 0.140 0.000 1.190 464 A CA 1.132 53.264 52.037 0.158 0.000 0.617 464 A CB -0.719 18.355 19.000 0.123 0.000 0.827 464 A HN 0.162 nan 8.150 nan 0.000 0.443 465 L N -0.148 121.119 121.223 0.073 0.000 2.127 465 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 465 L C 2.082 178.958 176.870 0.009 0.000 1.089 465 L CA 1.411 56.263 54.840 0.019 0.000 0.757 465 L CB -0.683 41.345 42.059 -0.053 0.000 0.899 465 L HN 0.359 nan 8.230 nan 0.000 0.434 466 D N -0.562 119.814 120.400 -0.039 0.000 2.087 466 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 466 D C 2.145 178.355 176.300 -0.151 0.000 0.993 466 D CA 1.752 55.666 54.000 -0.144 0.000 0.828 466 D CB -0.285 40.331 40.800 -0.307 0.000 0.968 466 D HN 0.332 nan 8.370 nan 0.000 0.448 467 Y N 0.641 120.886 120.300 -0.092 0.000 2.242 467 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 467 Y C 2.629 178.424 175.900 -0.174 0.000 1.137 467 Y CA 1.016 59.025 58.100 -0.152 0.000 1.181 467 Y CB -0.419 37.902 38.460 -0.232 0.000 0.989 467 Y HN 0.210 nan 8.280 nan 0.000 0.527 468 H N -0.412 118.697 119.070 0.064 0.000 2.462 468 H HA -0.060 4.496 4.556 -0.000 0.000 0.292 468 H C 2.329 177.621 175.328 -0.061 0.000 1.049 468 H CA 1.348 57.378 56.048 -0.031 0.000 1.334 468 H CB -0.067 29.643 29.762 -0.086 0.000 1.404 468 H HN 0.323 nan 8.280 nan 0.000 0.544 469 R N 1.177 121.716 120.500 0.066 0.000 2.092 469 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 469 R C 1.735 178.035 176.300 -0.000 0.000 1.119 469 R CA 1.380 57.493 56.100 0.022 0.000 0.970 469 R CB 0.142 30.450 30.300 0.013 0.000 0.864 469 R HN 0.343 nan 8.270 nan 0.000 0.440 470 Q N -0.434 119.363 119.800 -0.006 0.000 2.212 470 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 470 Q C 2.014 178.006 176.000 -0.013 0.000 0.950 470 Q CA 1.015 56.814 55.803 -0.006 0.000 0.863 470 Q CB 0.179 28.912 28.738 -0.008 0.000 0.944 470 Q HN 0.420 nan 8.270 nan 0.000 0.465 471 A N 0.632 123.437 122.820 -0.024 0.000 2.067 471 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 471 A C 1.868 179.401 177.584 -0.086 0.000 1.158 471 A CA 0.850 52.843 52.037 -0.074 0.000 0.661 471 A CB -0.325 18.629 19.000 -0.077 0.000 0.801 471 A HN 0.302 nan 8.150 nan 0.000 0.452 472 L N -0.904 120.275 121.223 -0.073 0.000 2.446 472 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 472 L C 2.152 178.985 176.870 -0.062 0.000 1.116 472 L CA 0.218 54.992 54.840 -0.109 0.000 0.844 472 L CB 0.021 41.981 42.059 -0.166 0.000 0.970 472 L HN 0.229 nan 8.230 nan 0.000 0.457 473 V N 0.215 120.110 119.914 -0.032 0.000 2.515 473 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 473 V C 2.173 178.265 176.094 -0.004 0.000 1.058 473 V CA 1.406 63.702 62.300 -0.008 0.000 1.064 473 V CB -0.138 31.690 31.823 0.008 0.000 0.675 473 V HN 0.380 nan 8.190 nan 0.000 0.461 474 L N -1.022 120.189 121.223 -0.020 0.000 2.249 474 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 474 L C 0.736 177.584 176.870 -0.037 0.000 1.090 474 L CA 0.995 55.826 54.840 -0.014 0.000 0.802 474 L CB 0.155 42.191 42.059 -0.038 0.000 0.947 474 L HN 0.199 nan 8.230 nan 0.000 0.453 475 I N 0.173 120.704 120.570 -0.065 0.000 2.719 475 I HA 0.165 4.335 4.170 -0.000 0.000 0.275 475 I C -2.111 173.968 176.117 -0.063 0.000 1.228 475 I CA -1.098 60.164 61.300 -0.062 0.000 1.035 475 I CB 1.867 39.812 38.000 -0.092 0.000 1.286 475 I HN -0.201 nan 8.210 nan 0.000 0.531 476 P HA -0.123 nan 4.420 nan 0.000 0.233 476 P C 1.020 178.351 177.300 0.051 0.000 1.167 476 P CA 0.882 63.974 63.100 -0.014 0.000 0.770 476 P CB 0.144 31.856 31.700 0.020 0.000 0.837 477 Q N -1.658 118.175 119.800 0.055 0.000 2.204 477 Q HA 0.091 4.431 4.340 -0.000 0.000 0.209 477 Q C -0.099 175.971 176.000 0.118 0.000 0.861 477 Q CA 0.023 55.897 55.803 0.119 0.000 0.971 477 Q CB -0.735 28.044 28.738 0.068 0.000 1.095 477 Q HN 0.053 nan 8.270 nan 0.000 0.486 478 N N 1.516 120.238 118.700 0.036 0.000 2.399 478 N HA 0.204 4.944 4.740 -0.000 0.000 0.259 478 N C 0.528 176.093 175.510 0.091 0.000 1.160 478 N CA 0.370 53.425 53.050 0.009 0.000 0.946 478 N CB 1.290 39.732 38.487 -0.074 0.000 1.156 478 N HN 0.315 nan 8.380 nan 0.000 0.489 479 A N 2.689 125.610 122.820 0.168 0.000 1.972 479 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 479 A C 2.134 179.820 177.584 0.170 0.000 1.169 479 A CA 1.830 54.018 52.037 0.251 0.000 0.635 479 A CB -0.540 18.555 19.000 0.158 0.000 0.810 479 A HN 0.721 nan 8.150 nan 0.000 0.446 480 S N 0.326 116.068 115.700 0.070 0.000 2.368 480 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 480 S C 1.997 176.595 174.600 -0.002 0.000 1.030 480 S CA 2.087 60.304 58.200 0.027 0.000 0.999 480 S CB -1.588 61.610 63.200 -0.004 0.000 0.844 480 S HN 0.762 nan 8.310 nan 0.000 0.459 481 T N -1.241 113.288 114.554 -0.041 0.000 2.867 481 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 481 T C 1.600 176.204 174.700 -0.160 0.000 1.057 481 T CA 1.038 63.067 62.100 -0.119 0.000 1.136 481 T CB -0.835 67.962 68.868 -0.119 0.000 0.874 481 T HN 0.399 nan 8.240 nan 0.000 0.466 482 Y N 1.795 122.103 120.300 0.014 0.000 2.224 482 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 482 Y C 3.218 179.143 175.900 0.043 0.000 1.146 482 Y CA 0.746 58.902 58.100 0.093 0.000 1.182 482 Y CB -0.718 37.809 38.460 0.111 0.000 0.983 482 Y HN 0.349 nan 8.280 nan 0.000 0.524 483 S N -0.326 115.490 115.700 0.193 0.000 2.387 483 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 483 S C 2.300 176.923 174.600 0.038 0.000 1.026 483 S CA 0.889 59.221 58.200 0.219 0.000 0.972 483 S CB -0.485 62.858 63.200 0.237 0.000 0.814 483 S HN 0.384 nan 8.310 nan 0.000 0.477 484 A N 1.804 124.526 122.820 -0.163 0.000 1.877 484 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 484 A C 2.137 179.424 177.584 -0.496 0.000 1.186 484 A CA 1.583 53.390 52.037 -0.383 0.000 0.620 484 A CB -0.901 17.679 19.000 -0.700 0.000 0.822 484 A HN 0.625 nan 8.150 nan 0.000 0.443 485 I N -0.223 119.990 120.570 -0.595 0.000 2.286 485 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 485 I C 2.642 178.286 176.117 -0.787 0.000 1.115 485 I CA 1.016 61.900 61.300 -0.693 0.000 1.392 485 I CB -0.602 36.983 38.000 -0.692 0.000 1.065 485 I HN 0.416 nan 8.210 nan 0.000 0.418 486 G N 0.072 108.470 108.800 -0.670 0.000 2.433 486 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 486 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 486 G C 1.614 176.149 174.900 -0.609 0.000 1.186 486 G CA 0.524 45.089 45.100 -0.893 0.000 0.779 486 G HN 0.286 nan 8.290 nan 0.000 0.543 487 Y N 1.556 121.665 120.300 -0.318 0.000 2.207 487 Y HA -0.083 4.467 4.550 0.000 0.000 0.287 487 Y C 2.585 178.420 175.900 -0.109 0.000 1.156 487 Y CA 0.834 59.051 58.100 0.195 0.000 1.182 487 Y CB -0.275 38.382 38.460 0.328 0.000 0.979 487 Y HN 0.219 nan 8.280 nan 0.000 0.521 488 I N -1.032 119.337 120.570 -0.334 0.000 2.394 488 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 488 I C 2.171 177.934 176.117 -0.590 0.000 1.136 488 I CA 1.111 62.108 61.300 -0.504 0.000 1.425 488 I CB -0.475 37.262 38.000 -0.437 0.000 1.079 488 I HN 0.231 nan 8.210 nan 0.000 0.425 489 H N -0.145 118.674 119.070 -0.419 0.000 2.428 489 H HA -0.001 4.555 4.556 -0.000 0.000 0.296 489 H C 2.564 177.588 175.328 -0.507 0.000 1.062 489 H CA 1.048 56.845 56.048 -0.418 0.000 1.350 489 H CB -0.099 29.443 29.762 -0.366 0.000 1.403 489 H HN 0.207 nan 8.280 nan 0.000 0.533 490 S N 0.464 115.978 115.700 -0.310 0.000 2.399 490 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 490 S C 1.312 175.656 174.600 -0.427 0.000 1.022 490 S CA 0.363 58.337 58.200 -0.377 0.000 0.983 490 S CB -0.087 63.175 63.200 0.104 0.000 0.803 490 S HN 0.135 nan 8.310 nan 0.000 0.480 494 N N 0.728 119.204 118.700 -0.374 0.000 2.851 494 N HA 0.425 5.165 4.740 -0.000 0.000 0.248 494 N C 0.435 175.794 175.510 -0.252 0.000 1.221 494 N CA -0.735 52.186 53.050 -0.215 0.000 0.847 494 N CB 0.804 39.153 38.487 -0.230 0.000 1.150 494 N HN 0.147 nan 8.380 nan 0.000 0.507 495 F N 0.623 120.587 119.950 0.023 0.000 2.149 495 F HA 0.075 4.602 4.527 -0.000 0.000 0.294 495 F C 2.061 177.889 175.800 0.046 0.000 1.095 495 F CA 0.765 58.802 58.000 0.062 0.000 1.276 495 F CB 0.140 39.189 39.000 0.082 0.000 1.023 495 F HN 0.309 nan 8.300 nan 0.000 0.480 496 E N 0.207 120.527 120.200 0.201 0.000 2.070 496 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 496 E C 1.907 178.539 176.600 0.053 0.000 1.004 496 E CA 1.449 57.913 56.400 0.107 0.000 0.805 496 E CB -0.284 29.462 29.700 0.076 0.000 0.744 496 E HN 0.210 nan 8.360 nan 0.000 0.451 497 N N 0.281 118.968 118.700 -0.021 0.000 2.120 497 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 497 N C 1.586 177.084 175.510 -0.021 0.000 1.024 497 N CA 1.360 54.349 53.050 -0.102 0.000 0.852 497 N CB -0.229 38.033 38.487 -0.374 0.000 1.003 497 N HN 0.157 nan 8.380 nan 0.000 0.424 498 A N -0.031 122.756 122.820 -0.056 0.000 1.972 498 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 498 A C 2.431 180.033 177.584 0.030 0.000 1.169 498 A CA 1.277 53.291 52.037 -0.039 0.000 0.635 498 A CB -0.623 18.372 19.000 -0.009 0.000 0.810 498 A HN 0.157 nan 8.150 nan 0.000 0.446 499 V N 0.288 120.279 119.914 0.128 0.000 2.548 499 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 499 V C 2.292 178.401 176.094 0.026 0.000 1.055 499 V CA 2.170 64.515 62.300 0.074 0.000 1.065 499 V CB -0.574 31.270 31.823 0.035 0.000 0.681 499 V HN 0.673 nan 8.190 nan 0.000 0.462 500 D N -0.637 119.819 120.400 0.093 0.000 2.149 500 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 500 D C 1.904 178.191 176.300 -0.021 0.000 0.990 500 D CA 1.737 55.773 54.000 0.060 0.000 0.839 500 D CB -0.142 40.637 40.800 -0.036 0.000 0.948 500 D HN 0.568 nan 8.370 nan 0.000 0.460 501 Y N -1.315 118.949 120.300 -0.059 0.000 2.314 501 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 501 Y C 1.894 177.767 175.900 -0.045 0.000 1.119 501 Y CA 0.450 58.502 58.100 -0.079 0.000 1.179 501 Y CB -0.182 38.192 38.460 -0.142 0.000 1.025 501 Y HN -0.073 nan 8.280 nan 0.000 0.541 502 F N -0.899 119.147 119.950 0.161 0.000 2.451 502 F HA -0.163 4.364 4.527 0.000 0.000 0.299 502 F C 2.162 177.964 175.800 0.002 0.000 1.101 502 F CA 0.876 58.913 58.000 0.063 0.000 1.436 502 F CB -0.558 38.442 39.000 0.000 0.000 1.074 502 F HN 0.219 nan 8.300 nan 0.000 0.553 503 H N -0.601 118.572 119.070 0.171 0.000 2.343 503 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 503 H C 2.312 177.623 175.328 -0.028 0.000 1.068 503 H CA 2.052 58.131 56.048 0.052 0.000 1.359 503 H CB -0.834 28.928 29.762 -0.000 0.000 1.402 503 H HN 0.176 nan 8.280 nan 0.000 0.515 504 T N -1.130 113.433 114.554 0.015 0.000 3.113 504 T HA 0.128 4.478 4.350 -0.000 0.000 0.263 504 T C 2.052 176.623 174.700 -0.215 0.000 1.143 504 T CA 0.679 62.650 62.100 -0.216 0.000 1.090 504 T CB -0.138 68.428 68.868 -0.502 0.000 0.922 504 T HN 0.294 nan 8.240 nan 0.000 0.521 505 A N 1.588 124.407 122.820 -0.001 0.000 1.903 505 A HA 0.352 4.672 4.320 -0.000 0.000 0.213 505 A C 2.184 179.822 177.584 0.091 0.000 1.185 505 A CA 0.545 52.648 52.037 0.110 0.000 0.628 505 A CB -0.547 18.597 19.000 0.240 0.000 0.830 505 A HN 0.503 nan 8.150 nan 0.000 0.446 506 L N -0.549 120.732 121.223 0.096 0.000 2.313 506 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 506 L C 2.450 179.343 176.870 0.038 0.000 1.119 506 L CA 0.611 55.495 54.840 0.075 0.000 0.809 506 L CB -0.364 41.751 42.059 0.092 0.000 0.933 506 L HN 0.434 nan 8.230 nan 0.000 0.449 507 G N -0.397 108.411 108.800 0.013 0.000 2.708 507 G HA2 0.005 3.965 3.960 -0.000 0.000 0.210 507 G HA3 0.005 3.965 3.960 -0.000 0.000 0.210 507 G C 1.187 176.073 174.900 -0.023 0.000 1.141 507 G CA 0.500 45.585 45.100 -0.024 0.000 0.788 507 G HN 0.215 nan 8.290 nan 0.000 0.531 508 L N -1.127 120.097 121.223 0.001 0.000 3.635 508 L HA 0.355 4.695 4.340 -0.000 0.000 0.185 508 L C 1.315 178.203 176.870 0.031 0.000 1.293 508 L CA -0.733 54.119 54.840 0.020 0.000 1.200 508 L CB -0.072 42.016 42.059 0.048 0.000 1.655 508 L HN -0.014 nan 8.230 nan 0.000 0.762 509 R N 1.214 121.743 120.500 0.049 0.000 2.442 509 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 509 R C 0.112 176.438 176.300 0.043 0.000 1.069 509 R CA 0.063 56.190 56.100 0.045 0.000 1.022 509 R CB 0.987 31.319 30.300 0.054 0.000 0.976 509 R HN 0.298 nan 8.270 nan 0.000 0.443 510 R N 0.981 121.501 120.500 0.032 0.000 2.254 510 R HA 0.008 4.348 4.340 -0.000 0.000 0.193 510 R C 0.136 176.452 176.300 0.028 0.000 0.929 510 R CA 0.427 56.545 56.100 0.029 0.000 1.038 510 R CB 0.270 30.581 30.300 0.019 0.000 1.009 510 R HN 0.641 nan 8.270 nan 0.000 0.512 511 D N 1.185 121.602 120.400 0.028 0.000 3.134 511 D HA -0.025 4.615 4.640 -0.000 0.000 0.248 511 D C -0.937 175.386 176.300 0.037 0.000 1.273 511 D CA -0.013 54.003 54.000 0.027 0.000 0.904 511 D CB -0.241 40.573 40.800 0.023 0.000 1.089 511 D HN -0.091 nan 8.370 nan 0.000 0.478 512 D N 0.042 120.469 120.400 0.046 0.000 2.456 512 D HA 0.018 4.658 4.640 -0.000 0.000 0.219 512 D C 1.266 177.598 176.300 0.053 0.000 1.126 512 D CA -0.076 53.964 54.000 0.067 0.000 0.890 512 D CB 1.071 41.928 40.800 0.094 0.000 1.025 512 D HN 0.050 nan 8.370 nan 0.000 0.511 513 T N 2.589 117.175 114.554 0.053 0.000 2.788 513 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 513 T C 1.722 176.425 174.700 0.005 0.000 1.044 513 T CA 1.037 63.149 62.100 0.021 0.000 1.139 513 T CB -0.346 68.538 68.868 0.028 0.000 0.867 513 T HN 0.433 nan 8.240 nan 0.000 0.454 514 F N 1.477 121.371 119.950 -0.094 0.000 2.031 514 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 514 F C 2.768 178.416 175.800 -0.254 0.000 1.133 514 F CA 1.950 59.857 58.000 -0.156 0.000 1.188 514 F CB -0.612 38.310 39.000 -0.130 0.000 0.974 514 F HN 0.106 nan 8.300 nan 0.000 0.473 515 S N -0.078 115.712 115.700 0.151 0.000 2.402 515 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 515 S C 2.053 176.460 174.600 -0.322 0.000 1.030 515 S CA 1.372 59.494 58.200 -0.129 0.000 1.003 515 S CB -0.627 62.659 63.200 0.144 0.000 0.813 515 S HN 0.282 nan 8.310 nan 0.000 0.477 516 V N 1.825 121.628 119.914 -0.186 0.000 2.453 516 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 516 V C 1.697 177.627 176.094 -0.273 0.000 1.048 516 V CA 1.516 63.709 62.300 -0.179 0.000 1.049 516 V CB -1.211 30.552 31.823 -0.100 0.000 0.672 516 V HN 0.676 nan 8.190 nan 0.000 0.457 520 G N 0.175 108.824 108.800 -0.252 0.000 2.552 520 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 520 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 520 G C 1.070 175.901 174.900 -0.116 0.000 1.240 520 G CA 1.221 46.190 45.100 -0.219 0.000 0.796 520 G HN 0.347 nan 8.290 nan 0.000 0.568 521 H N -0.115 118.927 119.070 -0.046 0.000 2.426 521 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 521 H C 2.727 178.072 175.328 0.029 0.000 1.107 521 H CA 0.988 57.034 56.048 -0.003 0.000 1.298 521 H CB -0.882 28.889 29.762 0.016 0.000 1.377 521 H HN 0.297 nan 8.280 nan 0.000 0.519 522 C N 0.076 119.477 119.300 0.168 0.000 2.432 522 C HA -0.062 4.398 4.460 -0.000 0.000 0.282 522 C C 2.805 177.849 174.990 0.091 0.000 1.388 522 C CA 0.386 59.515 59.018 0.185 0.000 1.777 522 C CB -0.999 26.898 27.740 0.261 0.000 1.882 522 C HN 0.406 nan 8.230 nan 0.000 0.520 523 I N -0.378 120.234 120.570 0.069 0.000 3.081 523 I HA 0.102 4.272 4.170 -0.000 0.000 0.274 523 I C 1.391 177.574 176.117 0.111 0.000 1.178 523 I CA 0.732 62.087 61.300 0.092 0.000 1.460 523 I CB -0.349 37.679 38.000 0.046 0.000 1.137 523 I HN 0.151 nan 8.210 nan 0.000 0.443 527 I N 2.768 123.276 120.570 -0.103 0.000 2.397 527 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 527 I C 0.845 176.869 176.117 -0.155 0.000 1.125 527 I CA 1.298 62.500 61.300 -0.164 0.000 1.961 527 I CB -0.600 37.372 38.000 -0.047 0.000 1.508 527 I HN 0.590 nan 8.210 nan 0.000 0.886 528 G N 2.038 110.708 108.800 -0.217 0.000 5.005 528 G HA2 0.003 3.963 3.960 -0.000 0.000 0.222 528 G HA3 0.003 3.963 3.960 -0.000 0.000 0.222 528 G C -0.233 174.566 174.900 -0.168 0.000 1.437 528 G CA -0.724 44.285 45.100 -0.152 0.000 0.894 528 G HN 0.335 nan 8.290 nan 0.000 0.394 529 D N 0.000 120.254 120.400 -0.243 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.874 54.000 -0.211 0.000 0.868 529 D CB 0.000 40.667 40.800 -0.222 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683