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 3g49_1_B DATA FIRST_RESID 264 DATA SEQUENCE KFRPEMLQGK KVIVTGASKG IGREIAYHLA KMGAHVVVTA RSKEALQKVV DATA SEQUENCE ARCLELGAAS AHYIAGSMED MTFAEEFVAE AGNLMGGLDM LILNHVLYNR DATA SEQUENCE LTFFHGEIDN VRKSMEVNFH SFVVLSVAAM PMLMQSQGSI AVVSSVAGKI DATA SEQUENCE TYPLIAPYSA SKFALDGFFS TLRSEFLVNK VNVSITLCIL GLIDTETAIK DATA SEQUENCE ATSGIYLGPA SPKEECALEI IKGTALRQDE MYYVGSRWVP YLLGNPGRKI DATA SEQUENCE MEFLSAAEYN WDN 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 264 K HA 0.000 nan 4.320 nan 0.000 0.191 264 K C 0.000 176.661 176.600 0.102 0.000 0.988 264 K CA 0.000 56.332 56.287 0.075 0.000 0.838 264 K CB 0.000 32.527 32.500 0.045 0.000 1.064 265 F N 3.320 123.264 119.950 -0.009 0.000 2.553 265 F HA 0.307 4.831 4.527 -0.006 0.000 0.356 265 F C -0.074 175.717 175.800 -0.014 0.000 1.142 265 F CA 0.765 58.756 58.000 -0.014 0.000 1.322 265 F CB 0.562 39.550 39.000 -0.021 0.000 1.126 265 F HN 0.451 nan 8.300 nan 0.000 0.599 266 R N 5.331 125.283 120.500 -0.912 0.000 2.604 266 R HA 0.310 4.646 4.340 -0.006 0.000 0.281 266 R C -2.383 173.203 176.300 -1.191 0.000 1.020 266 R CA -1.804 53.773 56.100 -0.871 0.000 0.899 266 R CB 0.893 30.979 30.300 -0.357 0.000 1.205 266 R HN 0.258 nan 8.270 nan 0.000 0.450 267 P HA -0.214 nan 4.420 nan 0.000 0.221 267 P C 0.000 177.183 177.300 -0.196 0.000 1.141 267 P CA 1.279 64.223 63.100 -0.260 0.000 0.794 267 P CB 0.339 32.026 31.700 -0.023 0.000 0.764 268 E N -0.779 119.289 120.200 -0.220 0.000 2.347 268 E HA -0.005 4.341 4.350 -0.006 0.000 0.196 268 E C 1.819 178.341 176.600 -0.129 0.000 1.008 268 E CA 0.636 56.956 56.400 -0.133 0.000 0.852 268 E CB -0.782 28.854 29.700 -0.107 0.000 0.783 268 E HN 0.297 nan 8.360 nan 0.000 0.505 269 M N -0.090 119.391 119.600 -0.198 0.000 2.706 269 M HA -0.064 4.413 4.480 -0.006 0.000 0.251 269 M C 0.576 176.845 176.300 -0.052 0.000 1.070 269 M CA 0.826 56.048 55.300 -0.130 0.000 1.073 269 M CB 0.184 32.687 32.600 -0.162 0.000 1.449 269 M HN 0.107 nan 8.290 nan 0.000 0.531 270 L N -1.589 119.611 121.223 -0.039 0.000 2.840 270 L HA 0.185 4.522 4.340 -0.006 0.000 0.249 270 L C 0.873 177.733 176.870 -0.016 0.000 1.119 270 L CA 0.210 55.055 54.840 0.007 0.000 0.930 270 L CB 0.169 42.264 42.059 0.061 0.000 1.295 270 L HN 0.136 nan 8.230 nan 0.000 0.534 271 Q N 1.316 121.094 119.800 -0.037 0.000 2.804 271 Q HA 0.034 4.370 4.340 -0.006 0.000 0.334 271 Q C 1.131 177.093 176.000 -0.063 0.000 1.105 271 Q CA 1.025 56.795 55.803 -0.055 0.000 1.128 271 Q CB -0.130 28.579 28.738 -0.050 0.000 0.972 271 Q HN 0.479 nan 8.270 nan 0.000 0.403 272 G N 3.440 112.158 108.800 -0.136 0.000 2.283 272 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.280 272 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.280 272 G C -0.346 174.570 174.900 0.027 0.000 1.029 272 G CA 0.209 45.214 45.100 -0.159 0.000 0.840 272 G HN 0.460 nan 8.290 nan 0.000 0.505 273 K N 0.036 120.445 120.400 0.015 0.000 2.118 273 K HA 0.405 4.722 4.320 -0.006 0.000 0.267 273 K C 0.442 177.117 176.600 0.125 0.000 0.991 273 K CA -0.423 55.908 56.287 0.074 0.000 0.916 273 K CB 1.249 33.775 32.500 0.042 0.000 1.041 273 K HN 0.364 nan 8.250 nan 0.000 0.455 274 K N 1.454 121.935 120.400 0.135 0.000 2.281 274 K HA 0.374 4.690 4.320 -0.006 0.000 0.272 274 K C -0.574 176.065 176.600 0.065 0.000 1.048 274 K CA -0.543 55.819 56.287 0.123 0.000 0.898 274 K CB 1.130 33.664 32.500 0.058 0.000 1.128 274 K HN 0.133 nan 8.250 nan 0.000 0.460 275 V N 4.649 124.607 119.914 0.073 0.000 2.656 275 V HA 0.412 4.529 4.120 -0.006 0.000 0.307 275 V C -0.209 175.922 176.094 0.061 0.000 1.051 275 V CA -0.930 61.404 62.300 0.056 0.000 0.893 275 V CB 1.859 33.720 31.823 0.063 0.000 0.999 275 V HN 0.670 nan 8.190 nan 0.000 0.426 276 I N 3.822 124.423 120.570 0.052 0.000 2.385 276 I HA 0.479 4.646 4.170 -0.006 0.000 0.294 276 I C -0.704 175.473 176.117 0.101 0.000 0.988 276 I CA -0.571 60.788 61.300 0.098 0.000 1.265 276 I CB 1.879 39.945 38.000 0.110 0.000 1.388 276 I HN 0.283 nan 8.210 nan 0.000 0.480 277 V N 4.829 124.824 119.914 0.135 0.000 2.443 277 V HA 0.283 4.400 4.120 -0.006 0.000 0.293 277 V C 0.184 176.332 176.094 0.089 0.000 1.021 277 V CA -0.599 61.752 62.300 0.086 0.000 0.848 277 V CB 1.894 33.756 31.823 0.065 0.000 0.998 277 V HN 0.848 nan 8.190 nan 0.000 0.424 278 T N 1.208 115.793 114.554 0.052 0.000 2.922 278 T HA 0.608 4.955 4.350 -0.006 0.000 0.285 278 T C 0.894 175.635 174.700 0.068 0.000 1.005 278 T CA 0.421 62.547 62.100 0.044 0.000 1.061 278 T CB 1.484 70.426 68.868 0.123 0.000 1.007 278 T HN 2.045 nan 8.240 nan 0.000 0.502 279 G N 0.790 109.632 108.800 0.069 0.000 2.225 279 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.264 279 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.264 279 G C 0.625 175.539 174.900 0.023 0.000 1.060 279 G CA -0.027 45.119 45.100 0.078 0.000 0.833 279 G HN 1.510 nan 8.290 nan 0.000 0.498 280 A N -0.217 122.607 122.820 0.006 0.000 2.308 280 A HA 0.541 4.858 4.320 -0.006 0.000 0.217 280 A C 2.299 179.855 177.584 -0.047 0.000 1.216 280 A CA 1.596 53.623 52.037 -0.017 0.000 0.864 280 A CB -0.190 18.819 19.000 0.015 0.000 0.902 280 A HN 1.613 nan 8.150 nan 0.000 0.499 281 S N -0.008 115.669 115.700 -0.038 0.000 2.489 281 S HA 0.115 4.582 4.470 -0.006 0.000 0.228 281 S C 0.647 175.206 174.600 -0.069 0.000 0.995 281 S CA 0.570 58.739 58.200 -0.052 0.000 0.934 281 S CB -0.223 62.951 63.200 -0.043 0.000 0.771 281 S HN 0.656 nan 8.310 nan 0.000 0.522 282 K N -1.510 118.849 120.400 -0.068 0.000 2.499 282 K HA 0.712 5.029 4.320 -0.006 0.000 0.284 282 K C 0.412 176.968 176.600 -0.074 0.000 1.039 282 K CA -0.830 55.407 56.287 -0.082 0.000 0.873 282 K CB 0.132 32.608 32.500 -0.040 0.000 1.545 282 K HN 0.275 nan 8.250 nan 0.000 0.402 283 G N 0.471 109.231 108.800 -0.067 0.000 2.496 283 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.243 283 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.243 283 G C 0.572 175.445 174.900 -0.046 0.000 1.176 283 G CA 0.035 45.120 45.100 -0.025 0.000 0.940 283 G HN 0.562 nan 8.290 nan 0.000 0.573 284 I N 1.986 122.549 120.570 -0.012 0.000 2.406 284 I HA 0.075 4.241 4.170 -0.006 0.000 0.249 284 I C 2.969 179.057 176.117 -0.049 0.000 1.122 284 I CA 1.712 62.997 61.300 -0.026 0.000 1.431 284 I CB -0.512 37.486 38.000 -0.004 0.000 1.087 284 I HN 0.639 nan 8.210 nan 0.000 0.424 285 G N 0.496 109.272 108.800 -0.040 0.000 2.408 285 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.217 285 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.217 285 G C 1.736 176.581 174.900 -0.092 0.000 1.150 285 G CA 0.423 45.496 45.100 -0.044 0.000 0.776 285 G HN 0.245 nan 8.290 nan 0.000 0.542 286 R N 0.296 120.695 120.500 -0.167 0.000 2.083 286 R HA -0.112 4.224 4.340 -0.006 0.000 0.237 286 R C 2.329 178.327 176.300 -0.504 0.000 1.137 286 R CA 1.687 57.566 56.100 -0.370 0.000 0.951 286 R CB -0.151 29.872 30.300 -0.462 0.000 0.851 286 R HN 0.179 nan 8.270 nan 0.000 0.434 287 E N 0.449 120.445 120.200 -0.340 0.000 2.204 287 E HA -0.163 4.183 4.350 -0.006 0.000 0.195 287 E C 1.994 178.544 176.600 -0.084 0.000 0.990 287 E CA 0.952 57.207 56.400 -0.242 0.000 0.821 287 E CB -0.148 29.477 29.700 -0.125 0.000 0.750 287 E HN 0.504 nan 8.360 nan 0.000 0.477 288 I N 0.832 121.379 120.570 -0.037 0.000 2.252 288 I HA -0.240 3.926 4.170 -0.006 0.000 0.245 288 I C 2.369 178.532 176.117 0.077 0.000 1.102 288 I CA 0.987 62.316 61.300 0.048 0.000 1.385 288 I CB -0.248 37.760 38.000 0.013 0.000 1.064 288 I HN 0.008 nan 8.210 nan 0.000 0.414 289 A N 0.489 123.329 122.820 0.033 0.000 1.845 289 A HA -0.248 4.068 4.320 -0.006 0.000 0.215 289 A C 2.221 179.911 177.584 0.177 0.000 1.195 289 A CA 1.544 53.636 52.037 0.092 0.000 0.616 289 A CB -1.154 17.889 19.000 0.071 0.000 0.832 289 A HN 0.355 nan 8.150 nan 0.000 0.443 290 Y N 0.038 120.327 120.300 -0.019 0.000 2.139 290 Y HA -0.285 4.261 4.550 -0.006 0.000 0.282 290 Y C 2.399 178.264 175.900 -0.058 0.000 1.179 290 Y CA 1.586 59.645 58.100 -0.068 0.000 1.161 290 Y CB -1.403 36.971 38.460 -0.143 0.000 0.970 290 Y HN 0.604 nan 8.280 nan 0.000 0.511 291 H N -1.189 117.975 119.070 0.156 0.000 2.403 291 H HA -0.021 4.532 4.556 -0.006 0.000 0.298 291 H C 2.231 177.605 175.328 0.076 0.000 1.059 291 H CA 0.795 56.897 56.048 0.089 0.000 1.363 291 H CB -0.177 29.613 29.762 0.047 0.000 1.410 291 H HN 0.162 nan 8.280 nan 0.000 0.528 292 L N 0.052 121.397 121.223 0.205 0.000 2.131 292 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 292 L C 2.680 179.609 176.870 0.099 0.000 1.092 292 L CA 0.718 55.637 54.840 0.133 0.000 0.759 292 L CB -0.402 41.721 42.059 0.107 0.000 0.903 292 L HN 0.360 nan 8.230 nan 0.000 0.435 293 A N 0.585 123.467 122.820 0.103 0.000 1.832 293 A HA -0.215 4.101 4.320 -0.006 0.000 0.214 293 A C 2.290 179.899 177.584 0.042 0.000 1.200 293 A CA 1.661 53.735 52.037 0.062 0.000 0.610 293 A CB -0.428 18.607 19.000 0.059 0.000 0.842 293 A HN 0.277 nan 8.150 nan 0.000 0.444 294 K N -0.693 119.740 120.400 0.055 0.000 2.107 294 K HA -0.221 4.095 4.320 -0.006 0.000 0.211 294 K C 1.873 178.503 176.600 0.050 0.000 1.049 294 K CA 2.174 58.492 56.287 0.051 0.000 0.927 294 K CB -0.404 32.147 32.500 0.086 0.000 0.714 294 K HN 0.567 nan 8.250 nan 0.000 0.452 295 M N -0.996 118.645 119.600 0.068 0.000 2.558 295 M HA 0.071 4.548 4.480 -0.006 0.000 0.255 295 M C 0.885 177.187 176.300 0.004 0.000 1.113 295 M CA 0.882 56.210 55.300 0.046 0.000 1.097 295 M CB 0.571 33.216 32.600 0.076 0.000 1.426 295 M HN 0.426 nan 8.290 nan 0.000 0.488 296 G N 1.011 109.806 108.800 -0.009 0.000 2.140 296 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.211 296 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.211 296 G C 0.038 174.867 174.900 -0.118 0.000 1.013 296 G CA -0.110 44.956 45.100 -0.058 0.000 0.705 296 G HN 0.673 nan 8.290 nan 0.000 0.508 297 A N 0.240 123.016 122.820 -0.073 0.000 2.287 297 A HA 0.690 5.007 4.320 -0.006 0.000 0.273 297 A C 0.445 177.950 177.584 -0.132 0.000 1.091 297 A CA -0.418 51.561 52.037 -0.096 0.000 0.817 297 A CB 0.318 19.324 19.000 0.010 0.000 1.069 297 A HN 0.485 nan 8.150 nan 0.000 0.492 298 H N 0.043 119.144 119.070 0.052 0.000 2.580 298 H HA 0.414 4.966 4.556 -0.006 0.000 0.322 298 H C -0.150 175.223 175.328 0.075 0.000 1.082 298 H CA 0.092 56.180 56.048 0.067 0.000 1.383 298 H CB 1.060 30.848 29.762 0.043 0.000 1.450 298 H HN 0.564 nan 8.280 nan 0.000 0.505 299 V N 1.049 121.087 119.914 0.207 0.000 2.656 299 V HA 0.541 4.657 4.120 -0.006 0.000 0.307 299 V C -0.511 175.704 176.094 0.202 0.000 1.051 299 V CA -0.826 61.577 62.300 0.172 0.000 0.893 299 V CB 1.697 33.610 31.823 0.150 0.000 0.999 299 V HN 0.398 nan 8.190 nan 0.000 0.426 300 V N 5.683 125.696 119.914 0.164 0.000 2.409 300 V HA 0.651 4.767 4.120 -0.006 0.000 0.291 300 V C 0.178 176.430 176.094 0.263 0.000 1.020 300 V CA -0.381 62.040 62.300 0.201 0.000 0.848 300 V CB 1.376 33.249 31.823 0.084 0.000 0.990 300 V HN 1.099 nan 8.190 nan 0.000 0.430 301 V N 1.619 121.704 119.914 0.285 0.000 2.483 301 V HA 0.897 5.013 4.120 -0.006 0.000 0.295 301 V C -0.078 176.170 176.094 0.256 0.000 1.035 301 V CA -0.226 62.217 62.300 0.238 0.000 0.896 301 V CB 1.564 33.485 31.823 0.164 0.000 0.986 301 V HN 0.865 nan 8.190 nan 0.000 0.447 302 T N 2.480 117.103 114.554 0.114 0.000 2.908 302 T HA 0.934 5.280 4.350 -0.006 0.000 0.290 302 T C -0.355 174.319 174.700 -0.042 0.000 1.034 302 T CA 0.346 62.432 62.100 -0.022 0.000 1.010 302 T CB 1.645 70.200 68.868 -0.522 0.000 1.068 302 T HN 2.060 nan 8.240 nan 0.000 0.481 303 A N 2.978 125.779 122.820 -0.032 0.000 2.483 303 A HA 0.633 4.949 4.320 -0.006 0.000 0.306 303 A C 0.596 178.130 177.584 -0.082 0.000 1.137 303 A CA -0.585 51.415 52.037 -0.060 0.000 0.626 303 A CB 0.469 19.450 19.000 -0.032 0.000 1.352 303 A HN 0.790 nan 8.150 nan 0.000 0.508 304 R N 0.075 120.519 120.500 -0.093 0.000 2.075 304 R HA 0.048 4.385 4.340 -0.006 0.000 0.226 304 R C 0.945 177.197 176.300 -0.079 0.000 1.114 304 R CA 1.464 57.493 56.100 -0.118 0.000 0.972 304 R CB -0.031 30.214 30.300 -0.092 0.000 0.869 304 R HN 0.657 nan 8.270 nan 0.000 0.437 305 S N 0.937 116.600 115.700 -0.060 0.000 2.411 305 S HA 0.078 4.544 4.470 -0.006 0.000 0.294 305 S C 0.919 175.466 174.600 -0.087 0.000 1.115 305 S CA -0.623 57.541 58.200 -0.060 0.000 1.071 305 S CB 1.280 64.449 63.200 -0.052 0.000 0.967 305 S HN 0.273 nan 8.310 nan 0.000 0.488 306 K N 4.519 124.872 120.400 -0.079 0.000 2.062 306 K HA -0.150 4.167 4.320 -0.006 0.000 0.205 306 K C 1.444 177.907 176.600 -0.227 0.000 1.051 306 K CA 1.847 58.052 56.287 -0.137 0.000 0.941 306 K CB -0.283 32.229 32.500 0.020 0.000 0.719 306 K HN 0.879 nan 8.250 nan 0.000 0.440 307 E N 0.824 120.947 120.200 -0.128 0.000 2.031 307 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 307 E C 2.098 178.618 176.600 -0.134 0.000 0.994 307 E CA 1.127 57.456 56.400 -0.118 0.000 0.800 307 E CB -0.475 29.187 29.700 -0.063 0.000 0.752 307 E HN 0.351 nan 8.360 nan 0.000 0.447 308 A N 1.185 123.941 122.820 -0.106 0.000 2.070 308 A HA -0.082 4.235 4.320 -0.006 0.000 0.220 308 A C 2.232 179.749 177.584 -0.112 0.000 1.159 308 A CA 0.994 52.980 52.037 -0.086 0.000 0.656 308 A CB -0.633 18.333 19.000 -0.058 0.000 0.800 308 A HN 0.225 nan 8.150 nan 0.000 0.453 309 L N -1.566 119.540 121.223 -0.194 0.000 2.072 309 L HA -0.189 4.147 4.340 -0.006 0.000 0.205 309 L C 2.758 179.427 176.870 -0.334 0.000 1.079 309 L CA 1.352 56.038 54.840 -0.256 0.000 0.752 309 L CB -0.518 41.329 42.059 -0.352 0.000 0.906 309 L HN 0.358 nan 8.230 nan 0.000 0.436 310 Q N 0.273 119.792 119.800 -0.468 0.000 2.152 310 Q HA -0.246 4.091 4.340 -0.006 0.000 0.206 310 Q C 2.110 178.053 176.000 -0.094 0.000 0.985 310 Q CA 1.714 57.356 55.803 -0.269 0.000 0.863 310 Q CB -0.031 28.591 28.738 -0.193 0.000 0.904 310 Q HN 0.415 nan 8.270 nan 0.000 0.422 311 K N -0.593 119.763 120.400 -0.073 0.000 2.211 311 K HA -0.077 4.240 4.320 -0.006 0.000 0.203 311 K C 1.890 178.528 176.600 0.063 0.000 1.050 311 K CA 1.122 57.407 56.287 -0.004 0.000 0.945 311 K CB 0.078 32.582 32.500 0.006 0.000 0.732 311 K HN 0.046 nan 8.250 nan 0.000 0.451 312 V N 0.874 120.828 119.914 0.067 0.000 2.591 312 V HA -0.159 3.957 4.120 -0.006 0.000 0.249 312 V C 2.161 178.364 176.094 0.182 0.000 1.053 312 V CA 1.090 63.502 62.300 0.187 0.000 1.068 312 V CB 0.032 31.914 31.823 0.099 0.000 0.689 312 V HN 0.056 nan 8.190 nan 0.000 0.462 313 V N 0.367 120.344 119.914 0.105 0.000 2.229 313 V HA -0.217 3.900 4.120 -0.006 0.000 0.243 313 V C 2.762 178.885 176.094 0.048 0.000 1.042 313 V CA 1.947 64.305 62.300 0.096 0.000 1.000 313 V CB -1.298 30.599 31.823 0.124 0.000 0.637 313 V HN 0.520 nan 8.190 nan 0.000 0.446 314 A N 0.206 123.043 122.820 0.027 0.000 1.909 314 A HA -0.401 3.916 4.320 -0.006 0.000 0.221 314 A C 2.326 179.897 177.584 -0.023 0.000 1.223 314 A CA 3.003 55.040 52.037 0.001 0.000 0.658 314 A CB -0.731 18.266 19.000 -0.005 0.000 0.831 314 A HN 0.499 nan 8.150 nan 0.000 0.462 315 R N -0.846 119.635 120.500 -0.031 0.000 2.092 315 R HA -0.118 4.218 4.340 -0.006 0.000 0.231 315 R C 2.078 178.281 176.300 -0.162 0.000 1.119 315 R CA 1.969 57.979 56.100 -0.150 0.000 0.970 315 R CB -0.743 29.368 30.300 -0.316 0.000 0.864 315 R HN 0.668 nan 8.270 nan 0.000 0.440 316 C N -0.095 119.185 119.300 -0.034 0.000 2.446 316 C HA 0.085 4.541 4.460 -0.006 0.000 0.279 316 C C 2.408 177.391 174.990 -0.010 0.000 1.366 316 C CA 0.021 59.041 59.018 0.003 0.000 1.763 316 C CB -0.958 26.846 27.740 0.106 0.000 1.929 316 C HN 0.473 nan 8.230 nan 0.000 0.509 317 L N 1.403 122.621 121.223 -0.009 0.000 2.083 317 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 317 L C 1.814 178.665 176.870 -0.031 0.000 1.083 317 L CA 1.538 56.370 54.840 -0.013 0.000 0.752 317 L CB -0.595 41.456 42.059 -0.013 0.000 0.899 317 L HN 0.580 nan 8.230 nan 0.000 0.433 318 E N -0.263 119.904 120.200 -0.054 0.000 2.325 318 E HA 0.159 4.505 4.350 -0.006 0.000 0.295 318 E C 0.596 177.150 176.600 -0.076 0.000 1.461 318 E CA 0.017 56.381 56.400 -0.061 0.000 1.698 318 E CB 0.263 29.922 29.700 -0.068 0.000 1.496 318 E HN 0.441 nan 8.360 nan 0.000 0.474 319 L N -0.805 120.383 121.223 -0.058 0.000 3.756 319 L HA 0.194 4.530 4.340 -0.006 0.000 0.396 319 L C 1.057 177.909 176.870 -0.030 0.000 0.950 319 L CA 0.364 55.167 54.840 -0.061 0.000 1.666 319 L CB 0.783 42.784 42.059 -0.096 0.000 2.391 319 L HN 0.526 nan 8.230 nan 0.000 0.600 320 G N 0.939 109.726 108.800 -0.023 0.000 2.173 320 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.142 320 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.142 320 G C 0.292 175.181 174.900 -0.018 0.000 1.019 320 G CA -0.101 44.988 45.100 -0.017 0.000 0.699 320 G HN 0.388 nan 8.290 nan 0.000 0.495 321 A N 0.844 123.660 122.820 -0.007 0.000 2.496 321 A HA 0.670 4.987 4.320 -0.006 0.000 0.278 321 A C 1.932 179.509 177.584 -0.013 0.000 1.137 321 A CA 1.165 53.202 52.037 -0.001 0.000 0.805 321 A CB 0.051 19.072 19.000 0.035 0.000 1.077 321 A HN 1.915 nan 8.150 nan 0.000 0.513 322 A N 2.835 125.606 122.820 -0.082 0.000 2.131 322 A HA 0.055 4.372 4.320 -0.006 0.000 0.224 322 A C 1.178 178.824 177.584 0.103 0.000 1.172 322 A CA 2.059 54.031 52.037 -0.107 0.000 0.672 322 A CB -0.758 17.907 19.000 -0.559 0.000 0.815 322 A HN 2.446 nan 8.150 nan 0.000 0.477 323 S N -4.617 111.170 115.700 0.145 0.000 2.756 323 S HA 0.560 5.027 4.470 -0.006 0.000 0.295 323 S C -0.972 173.763 174.600 0.225 0.000 0.945 323 S CA -0.111 58.238 58.200 0.247 0.000 0.838 323 S CB 0.308 63.784 63.200 0.459 0.000 1.042 323 S HN 1.921 nan 8.310 nan 0.000 0.467 324 A N 2.019 124.923 122.820 0.139 0.000 2.442 324 A HA 0.829 5.145 4.320 -0.006 0.000 0.284 324 A C -1.243 176.359 177.584 0.029 0.000 1.058 324 A CA -0.557 51.568 52.037 0.147 0.000 0.738 324 A CB 0.719 19.773 19.000 0.091 0.000 1.242 324 A HN 0.964 nan 8.150 nan 0.000 0.421 325 H N 0.005 119.153 119.070 0.131 0.000 2.797 325 H HA 0.698 5.251 4.556 -0.006 0.000 0.372 325 H C -0.858 174.605 175.328 0.226 0.000 1.168 325 H CA -0.450 55.678 56.048 0.132 0.000 1.163 325 H CB 1.538 31.330 29.762 0.049 0.000 1.778 325 H HN 0.772 nan 8.280 nan 0.000 0.551 326 Y N -0.507 119.926 120.300 0.221 0.000 2.524 326 Y HA 0.782 5.329 4.550 -0.006 0.000 0.344 326 Y C -1.456 174.583 175.900 0.232 0.000 1.012 326 Y CA -1.233 56.990 58.100 0.204 0.000 1.068 326 Y CB 1.268 39.809 38.460 0.135 0.000 1.249 326 Y HN 0.451 nan 8.280 nan 0.000 0.468 327 I N 3.197 123.998 120.570 0.385 0.000 2.533 327 I HA 0.707 4.874 4.170 -0.006 0.000 0.290 327 I C -0.635 175.735 176.117 0.422 0.000 1.056 327 I CA -1.343 60.166 61.300 0.349 0.000 1.057 327 I CB 2.044 40.348 38.000 0.507 0.000 1.240 327 I HN 0.917 nan 8.210 nan 0.000 0.423 328 A N 4.268 127.294 122.820 0.342 0.000 2.306 328 A HA 0.982 5.299 4.320 -0.006 0.000 0.314 328 A C 0.065 177.523 177.584 -0.209 0.000 1.164 328 A CA -0.334 51.782 52.037 0.131 0.000 0.822 328 A CB 1.241 20.330 19.000 0.148 0.000 1.130 328 A HN 1.013 nan 8.150 nan 0.000 0.496 329 G N -0.553 107.924 108.800 -0.538 0.000 2.361 329 G HA2 0.458 4.414 3.960 -0.006 0.000 0.299 329 G HA3 0.458 4.414 3.960 -0.006 0.000 0.299 329 G C -0.941 173.392 174.900 -0.945 0.000 1.544 329 G CA 0.032 44.245 45.100 -1.478 0.000 0.860 329 G HN 1.122 nan 8.290 nan 0.000 0.610 330 S N 0.699 115.966 115.700 -0.722 0.000 2.475 330 S HA 0.421 4.888 4.470 -0.006 0.000 0.281 330 S C 1.453 176.020 174.600 -0.055 0.000 1.198 330 S CA -0.698 57.337 58.200 -0.276 0.000 1.063 330 S CB 0.517 63.618 63.200 -0.165 0.000 0.972 330 S HN 0.444 nan 8.310 nan 0.000 0.486 331 M N 3.672 123.254 119.600 -0.030 0.000 2.682 331 M HA 0.044 4.521 4.480 -0.006 0.000 0.235 331 M C 1.573 177.935 176.300 0.103 0.000 1.114 331 M CA 0.532 55.852 55.300 0.034 0.000 1.053 331 M CB -1.036 31.408 32.600 -0.260 0.000 1.599 331 M HN 0.798 nan 8.290 nan 0.000 0.520 332 E N 0.650 120.898 120.200 0.079 0.000 2.285 332 E HA -0.115 4.232 4.350 -0.006 0.000 0.194 332 E C 0.052 176.711 176.600 0.098 0.000 0.997 332 E CA 0.328 56.782 56.400 0.091 0.000 0.845 332 E CB 0.404 30.138 29.700 0.057 0.000 0.782 332 E HN 0.210 nan 8.360 nan 0.000 0.491 333 D N 0.385 120.849 120.400 0.107 0.000 2.347 333 D HA 0.028 4.665 4.640 -0.006 0.000 0.235 333 D C 0.883 177.286 176.300 0.173 0.000 1.149 333 D CA -0.192 53.887 54.000 0.132 0.000 0.850 333 D CB 0.980 41.856 40.800 0.125 0.000 1.061 333 D HN 0.027 nan 8.370 nan 0.000 0.487 334 M N 2.284 121.956 119.600 0.120 0.000 2.492 334 M HA -0.045 4.431 4.480 -0.006 0.000 0.262 334 M C 1.481 177.827 176.300 0.076 0.000 1.090 334 M CA 0.568 55.924 55.300 0.093 0.000 1.110 334 M CB -0.754 31.881 32.600 0.059 0.000 1.407 334 M HN 0.285 nan 8.290 nan 0.000 0.470 335 T N 0.734 115.344 114.554 0.093 0.000 2.770 335 T HA -0.089 4.258 4.350 -0.006 0.000 0.263 335 T C 1.537 176.293 174.700 0.093 0.000 1.039 335 T CA 0.942 63.090 62.100 0.079 0.000 1.142 335 T CB -0.459 68.460 68.868 0.084 0.000 0.868 335 T HN 0.306 nan 8.240 nan 0.000 0.435 336 F N 2.612 122.584 119.950 0.038 0.000 2.161 336 F HA -0.072 4.451 4.527 -0.006 0.000 0.300 336 F C 2.415 178.265 175.800 0.085 0.000 1.089 336 F CA 0.966 58.995 58.000 0.050 0.000 1.282 336 F CB -0.645 38.365 39.000 0.016 0.000 1.010 336 F HN 0.145 nan 8.300 nan 0.000 0.485 337 A N -0.299 122.447 122.820 -0.123 0.000 1.940 337 A HA -0.210 4.106 4.320 -0.006 0.000 0.219 337 A C 2.296 179.821 177.584 -0.100 0.000 1.176 337 A CA 1.889 53.836 52.037 -0.151 0.000 0.631 337 A CB -0.821 18.194 19.000 0.025 0.000 0.814 337 A HN 0.564 nan 8.150 nan 0.000 0.446 338 E N -0.625 119.533 120.200 -0.070 0.000 2.051 338 E HA -0.135 4.212 4.350 -0.006 0.000 0.189 338 E C 2.017 178.565 176.600 -0.086 0.000 0.979 338 E CA 0.978 57.350 56.400 -0.046 0.000 0.803 338 E CB -0.055 29.635 29.700 -0.017 0.000 0.761 338 E HN 0.742 nan 8.360 nan 0.000 0.451 339 E N 0.089 120.229 120.200 -0.101 0.000 2.110 339 E HA -0.182 4.165 4.350 -0.006 0.000 0.193 339 E C 1.849 178.346 176.600 -0.172 0.000 0.988 339 E CA 0.757 57.096 56.400 -0.103 0.000 0.804 339 E CB -0.217 29.459 29.700 -0.039 0.000 0.745 339 E HN 0.180 nan 8.360 nan 0.000 0.458 340 F N 1.242 120.900 119.950 -0.486 0.000 2.087 340 F HA -0.272 4.251 4.527 -0.006 0.000 0.299 340 F C 2.037 177.670 175.800 -0.280 0.000 1.100 340 F CA 1.268 58.952 58.000 -0.527 0.000 1.226 340 F CB -0.387 38.081 39.000 -0.886 0.000 0.983 340 F HN -0.188 nan 8.300 nan 0.000 0.479 341 V N 0.149 119.825 119.914 -0.398 0.000 2.759 341 V HA -0.207 3.909 4.120 -0.006 0.000 0.256 341 V C 2.494 178.368 176.094 -0.365 0.000 1.080 341 V CA 1.462 63.495 62.300 -0.445 0.000 1.101 341 V CB -1.129 30.602 31.823 -0.154 0.000 0.698 341 V HN 0.539 nan 8.190 nan 0.000 0.477 342 A N -0.772 121.884 122.820 -0.272 0.000 1.878 342 A HA -0.116 4.200 4.320 -0.006 0.000 0.213 342 A C 2.168 179.619 177.584 -0.222 0.000 1.192 342 A CA 1.198 53.114 52.037 -0.202 0.000 0.619 342 A CB -0.419 18.500 19.000 -0.135 0.000 0.837 342 A HN 0.498 nan 8.150 nan 0.000 0.446 343 E N -0.039 120.023 120.200 -0.230 0.000 2.068 343 E HA -0.284 4.063 4.350 -0.006 0.000 0.207 343 E C 2.146 178.572 176.600 -0.290 0.000 1.032 343 E CA 1.651 57.922 56.400 -0.215 0.000 0.839 343 E CB -0.254 29.356 29.700 -0.150 0.000 0.758 343 E HN 0.557 nan 8.360 nan 0.000 0.457 344 A N 0.238 122.781 122.820 -0.463 0.000 1.969 344 A HA -0.065 4.251 4.320 -0.006 0.000 0.218 344 A C 2.339 179.733 177.584 -0.317 0.000 1.169 344 A CA 1.640 53.413 52.037 -0.440 0.000 0.635 344 A CB -0.904 17.697 19.000 -0.666 0.000 0.810 344 A HN 0.455 nan 8.150 nan 0.000 0.445 345 G N 0.076 108.704 108.800 -0.286 0.000 2.402 345 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.216 345 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.216 345 G C 1.451 176.242 174.900 -0.181 0.000 1.162 345 G CA 0.989 45.967 45.100 -0.203 0.000 0.777 345 G HN 0.500 nan 8.290 nan 0.000 0.539 346 N N 0.740 119.334 118.700 -0.176 0.000 2.018 346 N HA -0.104 4.633 4.740 -0.006 0.000 0.196 346 N C 2.341 177.744 175.510 -0.178 0.000 1.043 346 N CA 1.070 54.029 53.050 -0.152 0.000 0.856 346 N CB -0.670 37.737 38.487 -0.134 0.000 1.042 346 N HN 0.292 nan 8.380 nan 0.000 0.423 347 L N 0.650 121.732 121.223 -0.235 0.000 1.965 347 L HA -0.236 4.101 4.340 -0.006 0.000 0.226 347 L C 2.353 179.024 176.870 -0.331 0.000 1.083 347 L CA 1.599 56.236 54.840 -0.339 0.000 0.790 347 L CB -0.439 41.305 42.059 -0.525 0.000 0.898 347 L HN 0.208 nan 8.230 nan 0.000 0.439 348 M N -0.890 118.528 119.600 -0.304 0.000 2.562 348 M HA 0.050 4.527 4.480 -0.006 0.000 0.257 348 M C 1.110 177.256 176.300 -0.256 0.000 1.099 348 M CA 0.832 55.963 55.300 -0.281 0.000 1.099 348 M CB -0.145 32.339 32.600 -0.193 0.000 1.427 348 M HN 0.528 nan 8.290 nan 0.000 0.489 349 G N 1.633 110.316 108.800 -0.194 0.000 2.295 349 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.287 349 G HA3 -0.017 3.939 3.960 -0.006 0.000 0.287 349 G C 0.252 175.079 174.900 -0.121 0.000 1.055 349 G CA 0.130 45.142 45.100 -0.148 0.000 0.922 349 G HN 0.878 nan 8.290 nan 0.000 0.503 350 G N -1.854 106.876 108.800 -0.116 0.000 2.346 350 G HA2 0.525 4.482 3.960 -0.006 0.000 0.294 350 G HA3 0.525 4.482 3.960 -0.006 0.000 0.294 350 G C -1.508 173.344 174.900 -0.080 0.000 1.294 350 G CA -0.088 44.960 45.100 -0.086 0.000 0.962 350 G HN 1.757 nan 8.290 nan 0.000 0.508 351 L N -0.052 121.139 121.223 -0.053 0.000 2.588 351 L HA 0.654 4.991 4.340 -0.006 0.000 0.263 351 L C -0.200 176.661 176.870 -0.016 0.000 0.935 351 L CA -0.422 54.395 54.840 -0.039 0.000 0.891 351 L CB 1.942 43.968 42.059 -0.054 0.000 1.318 351 L HN 0.708 nan 8.230 nan 0.000 0.409 352 D N 3.475 123.876 120.400 0.002 0.000 2.463 352 D HA 0.205 4.841 4.640 -0.006 0.000 0.237 352 D C -0.080 176.228 176.300 0.015 0.000 1.013 352 D CA 0.611 54.618 54.000 0.013 0.000 0.910 352 D CB 0.925 41.740 40.800 0.026 0.000 1.080 352 D HN 0.461 nan 8.370 nan 0.000 0.498 353 M N 1.475 121.084 119.600 0.015 0.000 2.271 353 M HA 0.310 4.786 4.480 -0.006 0.000 0.285 353 M C -2.230 174.073 176.300 0.005 0.000 1.059 353 M CA -0.760 54.547 55.300 0.012 0.000 0.940 353 M CB 2.641 35.252 32.600 0.020 0.000 1.636 353 M HN -0.148 nan 8.290 nan 0.000 0.460 354 L N 7.009 128.226 121.223 -0.009 0.000 2.316 354 L HA 0.666 5.003 4.340 -0.006 0.000 0.280 354 L C -1.809 175.023 176.870 -0.063 0.000 1.006 354 L CA -0.161 54.668 54.840 -0.019 0.000 0.836 354 L CB 1.211 43.265 42.059 -0.009 0.000 1.221 354 L HN 0.695 nan 8.230 nan 0.000 0.418 355 I N 6.448 126.984 120.570 -0.056 0.000 2.339 355 I HA 0.313 4.479 4.170 -0.006 0.000 0.290 355 I C -0.700 175.320 176.117 -0.162 0.000 0.994 355 I CA -0.514 60.725 61.300 -0.102 0.000 1.191 355 I CB 1.360 39.328 38.000 -0.053 0.000 1.343 355 I HN 0.508 nan 8.210 nan 0.000 0.458 356 L N 6.916 127.942 121.223 -0.329 0.000 2.301 356 L HA 0.377 4.714 4.340 -0.006 0.000 0.278 356 L C 0.680 177.199 176.870 -0.584 0.000 1.022 356 L CA -0.082 54.333 54.840 -0.709 0.000 0.854 356 L CB 0.808 42.097 42.059 -1.283 0.000 1.226 356 L HN 0.688 nan 8.230 nan 0.000 0.429 357 N N 1.491 120.023 118.700 -0.280 0.000 2.324 357 N HA -0.055 4.681 4.740 -0.006 0.000 0.235 357 N C 0.549 176.070 175.510 0.019 0.000 1.162 357 N CA -0.256 52.758 53.050 -0.061 0.000 0.834 357 N CB 0.584 39.053 38.487 -0.030 0.000 1.354 357 N HN 0.671 nan 8.380 nan 0.000 0.471 358 H N 0.931 120.024 119.070 0.039 0.000 2.983 358 H HA 0.293 4.845 4.556 -0.006 0.000 0.361 358 H C -0.347 175.057 175.328 0.127 0.000 1.145 358 H CA 0.282 56.370 56.048 0.067 0.000 1.404 358 H CB 0.763 30.557 29.762 0.053 0.000 1.356 358 H HN -0.036 nan 8.280 nan 0.000 0.612 359 V N 2.401 122.340 119.914 0.042 0.000 3.264 359 V HA 0.273 4.389 4.120 -0.006 0.000 0.294 359 V C -1.496 174.557 176.094 -0.069 0.000 1.429 359 V CA -1.061 61.185 62.300 -0.090 0.000 1.053 359 V CB 2.446 34.110 31.823 -0.264 0.000 1.128 359 V HN 0.773 nan 8.190 nan 0.000 0.452 360 L N 4.357 125.553 121.223 -0.046 0.000 2.262 360 L HA 0.617 4.954 4.340 -0.006 0.000 0.288 360 L C -1.148 175.710 176.870 -0.020 0.000 1.035 360 L CA 0.198 55.038 54.840 0.000 0.000 0.820 360 L CB 0.706 42.796 42.059 0.051 0.000 1.204 360 L HN 0.626 nan 8.230 nan 0.000 0.424 361 Y N 3.905 124.247 120.300 0.070 0.000 2.319 361 Y HA 0.359 4.906 4.550 -0.006 0.000 0.328 361 Y C 0.798 176.697 175.900 -0.001 0.000 1.133 361 Y CA -0.352 57.749 58.100 0.001 0.000 1.265 361 Y CB 0.565 38.967 38.460 -0.098 0.000 1.218 361 Y HN 0.578 nan 8.280 nan 0.000 0.508 362 N N 1.627 120.415 118.700 0.147 0.000 2.476 362 N HA 0.238 4.974 4.740 -0.006 0.000 0.276 362 N C -0.438 175.092 175.510 0.034 0.000 1.204 362 N CA -1.031 52.069 53.050 0.083 0.000 0.974 362 N CB 0.927 39.464 38.487 0.084 0.000 1.204 362 N HN 0.565 nan 8.380 nan 0.000 0.543 363 R N 1.181 121.693 120.500 0.021 0.000 2.730 363 R HA -0.130 4.206 4.340 -0.006 0.000 0.327 363 R C -0.391 175.889 176.300 -0.034 0.000 0.825 363 R CA -0.184 55.912 56.100 -0.007 0.000 1.130 363 R CB -0.234 30.068 30.300 0.004 0.000 0.883 363 R HN 0.326 nan 8.270 nan 0.000 0.407 364 L N 4.459 125.638 121.223 -0.074 0.000 2.615 364 L HA 0.033 4.369 4.340 -0.006 0.000 0.271 364 L C 0.492 177.293 176.870 -0.115 0.000 1.183 364 L CA 1.634 56.407 54.840 -0.111 0.000 0.933 364 L CB 0.750 42.725 42.059 -0.139 0.000 1.199 364 L HN 0.794 nan 8.230 nan 0.000 0.487 365 T N 3.512 117.983 114.554 -0.138 0.000 2.893 365 T HA 0.383 4.730 4.350 -0.006 0.000 0.337 365 T C -0.545 174.034 174.700 -0.202 0.000 1.587 365 T CA -0.767 61.237 62.100 -0.160 0.000 1.066 365 T CB 0.210 69.061 68.868 -0.028 0.000 1.414 365 T HN 0.034 nan 8.240 nan 0.000 0.488 366 F N 2.739 122.708 119.950 0.032 0.000 2.602 366 F HA 0.335 4.859 4.527 -0.006 0.000 0.367 366 F C 0.582 176.346 175.800 -0.060 0.000 1.126 366 F CA -0.171 57.806 58.000 -0.039 0.000 1.321 366 F CB 0.158 39.094 39.000 -0.108 0.000 1.094 366 F HN 0.477 nan 8.300 nan 0.000 0.594 367 F N 3.458 123.388 119.950 -0.032 0.000 2.456 367 F HA 0.208 4.732 4.527 -0.006 0.000 0.358 367 F C 0.487 176.192 175.800 -0.158 0.000 1.095 367 F CA -0.089 57.876 58.000 -0.058 0.000 1.216 367 F CB 0.104 39.078 39.000 -0.043 0.000 1.125 367 F HN 0.533 nan 8.300 nan 0.000 0.549 368 H N 3.219 121.769 119.070 -0.867 0.000 3.346 368 H HA 0.271 4.824 4.556 -0.006 0.000 0.253 368 H C 0.692 175.674 175.328 -0.577 0.000 1.204 368 H CA 0.128 55.900 56.048 -0.459 0.000 0.996 368 H CB 0.578 30.246 29.762 -0.156 0.000 2.713 368 H HN 0.839 nan 8.280 nan 0.000 0.690 369 G N 0.905 109.063 108.800 -1.069 0.000 2.273 369 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.162 369 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.162 369 G C -0.326 174.412 174.900 -0.271 0.000 1.006 369 G CA -0.657 44.147 45.100 -0.494 0.000 0.704 369 G HN 0.180 nan 8.290 nan 0.000 0.487 370 E N 1.301 121.278 120.200 -0.373 0.000 1.856 370 E HA 0.540 4.886 4.350 -0.006 0.000 0.263 370 E C 1.517 178.220 176.600 0.171 0.000 1.137 370 E CA -0.422 55.955 56.400 -0.039 0.000 1.007 370 E CB 0.278 29.955 29.700 -0.038 0.000 1.117 370 E HN 0.468 nan 8.360 nan 0.000 0.438 371 I N 1.617 122.280 120.570 0.155 0.000 2.286 371 I HA -0.259 3.908 4.170 -0.006 0.000 0.245 371 I C 1.760 177.938 176.117 0.103 0.000 1.104 371 I CA 0.956 62.351 61.300 0.157 0.000 1.397 371 I CB -0.288 37.780 38.000 0.113 0.000 1.072 371 I HN 0.428 nan 8.210 nan 0.000 0.417 372 D N 1.297 121.743 120.400 0.076 0.000 2.157 372 D HA -0.300 4.336 4.640 -0.006 0.000 0.191 372 D C 1.453 177.793 176.300 0.066 0.000 1.004 372 D CA 2.083 56.118 54.000 0.059 0.000 0.854 372 D CB -1.109 39.718 40.800 0.046 0.000 0.936 372 D HN 0.493 nan 8.370 nan 0.000 0.446 373 N N -0.058 118.692 118.700 0.085 0.000 2.062 373 N HA -0.086 4.650 4.740 -0.006 0.000 0.191 373 N C 2.139 177.697 175.510 0.081 0.000 1.042 373 N CA 1.299 54.402 53.050 0.088 0.000 0.845 373 N CB 0.058 38.619 38.487 0.122 0.000 1.024 373 N HN 0.017 nan 8.380 nan 0.000 0.424 374 V N 1.580 121.557 119.914 0.104 0.000 2.380 374 V HA -0.273 3.843 4.120 -0.006 0.000 0.251 374 V C 2.341 178.439 176.094 0.008 0.000 1.063 374 V CA 1.647 63.975 62.300 0.047 0.000 1.055 374 V CB -0.597 31.251 31.823 0.042 0.000 0.657 374 V HN 0.305 nan 8.190 nan 0.000 0.455 375 R N -0.035 120.483 120.500 0.029 0.000 2.062 375 R HA -0.164 4.173 4.340 -0.006 0.000 0.231 375 R C 2.492 178.805 176.300 0.021 0.000 1.136 375 R CA 1.819 57.931 56.100 0.020 0.000 0.948 375 R CB -0.227 30.097 30.300 0.040 0.000 0.845 375 R HN 0.430 nan 8.270 nan 0.000 0.430 376 K N -0.309 120.114 120.400 0.038 0.000 2.026 376 K HA -0.091 4.225 4.320 -0.006 0.000 0.208 376 K C 2.110 178.730 176.600 0.033 0.000 1.048 376 K CA 1.868 58.182 56.287 0.045 0.000 0.929 376 K CB -0.028 32.502 32.500 0.050 0.000 0.713 376 K HN 0.095 nan 8.250 nan 0.000 0.439 377 S N 0.849 116.565 115.700 0.026 0.000 2.365 377 S HA -0.224 4.242 4.470 -0.006 0.000 0.225 377 S C 1.778 176.351 174.600 -0.044 0.000 1.039 377 S CA 1.736 59.941 58.200 0.009 0.000 1.033 377 S CB -0.240 62.974 63.200 0.025 0.000 0.887 377 S HN 0.265 nan 8.310 nan 0.000 0.447 378 M N 1.505 121.057 119.600 -0.081 0.000 2.175 378 M HA -0.018 4.458 4.480 -0.006 0.000 0.264 378 M C 1.726 177.939 176.300 -0.145 0.000 1.063 378 M CA 1.298 56.492 55.300 -0.177 0.000 1.119 378 M CB -0.533 31.902 32.600 -0.276 0.000 1.377 378 M HN 0.002 nan 8.290 nan 0.000 0.415 379 E N -0.324 119.857 120.200 -0.032 0.000 2.013 379 E HA -0.175 4.171 4.350 -0.006 0.000 0.202 379 E C 2.177 178.855 176.600 0.132 0.000 1.018 379 E CA 1.849 58.314 56.400 0.108 0.000 0.834 379 E CB -1.160 28.615 29.700 0.126 0.000 0.770 379 E HN 0.352 nan 8.360 nan 0.000 0.459 380 V N 1.890 121.868 119.914 0.107 0.000 2.287 380 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 380 V C 1.865 178.054 176.094 0.160 0.000 1.053 380 V CA 2.213 64.614 62.300 0.168 0.000 1.027 380 V CB -0.587 31.324 31.823 0.146 0.000 0.646 380 V HN 0.303 nan 8.190 nan 0.000 0.447 381 N N -1.820 116.864 118.700 -0.026 0.000 2.336 381 N HA 0.009 4.745 4.740 -0.006 0.000 0.177 381 N C 1.596 176.791 175.510 -0.525 0.000 1.018 381 N CA 1.097 53.965 53.050 -0.305 0.000 0.878 381 N CB 0.095 38.401 38.487 -0.302 0.000 0.997 381 N HN 0.507 nan 8.380 nan 0.000 0.433 382 F N 0.892 120.621 119.950 -0.369 0.000 2.484 382 F HA 0.193 4.716 4.527 -0.006 0.000 0.268 382 F C 2.330 178.101 175.800 -0.047 0.000 0.965 382 F CA 0.490 58.313 58.000 -0.295 0.000 1.119 382 F CB -0.434 38.380 39.000 -0.311 0.000 1.153 382 F HN -0.143 nan 8.300 nan 0.000 0.689 383 H N 0.951 120.118 119.070 0.162 0.000 2.272 383 H HA -0.228 4.325 4.556 -0.006 0.000 0.289 383 H C 2.594 177.898 175.328 -0.040 0.000 1.100 383 H CA 2.087 58.117 56.048 -0.030 0.000 1.209 383 H CB -1.341 28.486 29.762 0.107 0.000 1.348 383 H HN 0.409 nan 8.280 nan 0.000 0.481 384 S N 0.616 116.473 115.700 0.263 0.000 2.374 384 S HA -0.198 4.269 4.470 -0.006 0.000 0.227 384 S C 2.133 176.958 174.600 0.375 0.000 1.037 384 S CA 1.598 59.985 58.200 0.311 0.000 1.024 384 S CB -0.801 62.640 63.200 0.402 0.000 0.861 384 S HN 0.197 nan 8.310 nan 0.000 0.456 385 F N 1.993 121.987 119.950 0.073 0.000 2.216 385 F HA 0.055 4.579 4.527 -0.006 0.000 0.300 385 F C 2.562 178.467 175.800 0.174 0.000 1.085 385 F CA -0.280 57.789 58.000 0.114 0.000 1.326 385 F CB -1.208 37.851 39.000 0.099 0.000 1.027 385 F HN 0.100 nan 8.300 nan 0.000 0.497 386 V N -0.967 119.001 119.914 0.089 0.000 2.270 386 V HA -0.228 3.889 4.120 -0.006 0.000 0.245 386 V C 2.389 178.513 176.094 0.051 0.000 1.043 386 V CA 1.396 63.651 62.300 -0.075 0.000 1.014 386 V CB -1.023 30.454 31.823 -0.577 0.000 0.645 386 V HN 0.128 nan 8.190 nan 0.000 0.447 387 V N -0.176 119.765 119.914 0.045 0.000 2.515 387 V HA -0.194 3.923 4.120 -0.006 0.000 0.250 387 V C 2.242 178.383 176.094 0.078 0.000 1.058 387 V CA 1.675 64.005 62.300 0.050 0.000 1.064 387 V CB -0.477 31.372 31.823 0.044 0.000 0.675 387 V HN 0.439 nan 8.190 nan 0.000 0.461 388 L N -0.973 120.319 121.223 0.115 0.000 2.179 388 L HA -0.065 4.272 4.340 -0.006 0.000 0.208 388 L C 2.535 179.470 176.870 0.109 0.000 1.096 388 L CA 1.057 55.961 54.840 0.106 0.000 0.779 388 L CB -0.371 41.758 42.059 0.117 0.000 0.922 388 L HN 0.250 nan 8.230 nan 0.000 0.443 389 S N -0.629 115.170 115.700 0.165 0.000 2.345 389 S HA -0.118 4.348 4.470 -0.006 0.000 0.219 389 S C 2.041 176.740 174.600 0.165 0.000 1.031 389 S CA 1.008 59.333 58.200 0.209 0.000 0.984 389 S CB -0.102 63.336 63.200 0.396 0.000 0.874 389 S HN 0.108 nan 8.310 nan 0.000 0.451 390 V N 2.420 122.423 119.914 0.148 0.000 2.282 390 V HA -0.278 3.838 4.120 -0.006 0.000 0.249 390 V C 2.653 178.786 176.094 0.066 0.000 1.057 390 V CA 1.953 64.317 62.300 0.106 0.000 1.032 390 V CB -1.252 30.624 31.823 0.088 0.000 0.645 390 V HN 0.547 nan 8.190 nan 0.000 0.447 391 A N -0.196 122.654 122.820 0.049 0.000 1.933 391 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 391 A C 2.320 179.907 177.584 0.004 0.000 1.175 391 A CA 2.023 54.069 52.037 0.015 0.000 0.628 391 A CB -0.700 18.299 19.000 -0.001 0.000 0.814 391 A HN 0.629 nan 8.150 nan 0.000 0.444 392 A N -1.667 121.167 122.820 0.023 0.000 2.168 392 A HA 0.098 4.415 4.320 -0.006 0.000 0.215 392 A C 1.966 179.563 177.584 0.021 0.000 1.152 392 A CA 1.640 53.682 52.037 0.009 0.000 0.716 392 A CB -0.437 18.578 19.000 0.025 0.000 0.794 392 A HN 0.476 nan 8.150 nan 0.000 0.465 393 M N 0.528 120.155 119.600 0.045 0.000 2.065 393 M HA -0.046 4.431 4.480 -0.006 0.000 0.259 393 M C -0.943 175.357 176.300 -0.000 0.000 1.069 393 M CA 1.825 57.154 55.300 0.048 0.000 1.110 393 M CB -1.035 31.615 32.600 0.083 0.000 1.328 393 M HN 0.138 nan 8.290 nan 0.000 0.405 394 P HA -0.136 nan 4.420 nan 0.000 0.215 394 P C 1.706 178.984 177.300 -0.037 0.000 1.153 394 P CA 1.616 64.697 63.100 -0.032 0.000 0.853 394 P CB -0.265 31.417 31.700 -0.031 0.000 0.788 395 M N -1.648 117.930 119.600 -0.036 0.000 2.149 395 M HA -0.155 4.321 4.480 -0.006 0.000 0.261 395 M C 1.850 178.131 176.300 -0.032 0.000 1.064 395 M CA 1.753 57.029 55.300 -0.040 0.000 1.102 395 M CB -0.771 31.798 32.600 -0.052 0.000 1.369 395 M HN -0.054 nan 8.290 nan 0.000 0.408 396 L N -1.323 119.888 121.223 -0.020 0.000 2.209 396 L HA -0.055 4.281 4.340 -0.006 0.000 0.207 396 L C 2.326 179.177 176.870 -0.031 0.000 1.094 396 L CA 0.559 55.393 54.840 -0.011 0.000 0.790 396 L CB -0.393 41.677 42.059 0.019 0.000 0.932 396 L HN 0.263 nan 8.230 nan 0.000 0.447 397 M N -0.760 118.808 119.600 -0.053 0.000 2.296 397 M HA -0.201 4.275 4.480 -0.006 0.000 0.265 397 M C 2.144 178.405 176.300 -0.065 0.000 1.064 397 M CA 1.651 56.899 55.300 -0.088 0.000 1.109 397 M CB -0.103 32.429 32.600 -0.114 0.000 1.396 397 M HN 0.177 nan 8.290 nan 0.000 0.430 398 Q N -0.894 118.876 119.800 -0.050 0.000 2.331 398 Q HA -0.014 4.323 4.340 -0.006 0.000 0.203 398 Q C 1.803 177.782 176.000 -0.034 0.000 0.944 398 Q CA 1.334 57.112 55.803 -0.042 0.000 0.892 398 Q CB 0.336 29.050 28.738 -0.041 0.000 0.983 398 Q HN 0.510 nan 8.270 nan 0.000 0.482 399 S N -0.575 115.108 115.700 -0.029 0.000 2.535 399 S HA 0.042 4.508 4.470 -0.006 0.000 0.214 399 S C 0.118 174.708 174.600 -0.017 0.000 0.980 399 S CA -0.310 57.878 58.200 -0.020 0.000 0.907 399 S CB 0.219 63.411 63.200 -0.013 0.000 0.790 399 S HN 0.278 nan 8.310 nan 0.000 0.510 400 Q N 1.041 120.826 119.800 -0.024 0.000 2.416 400 Q HA -0.155 4.181 4.340 -0.006 0.000 0.319 400 Q C 0.696 176.695 176.000 -0.001 0.000 1.318 400 Q CA 0.358 56.151 55.803 -0.018 0.000 0.915 400 Q CB -2.298 26.429 28.738 -0.019 0.000 1.184 400 Q HN 0.738 nan 8.270 nan 0.000 0.444 401 G N -0.107 108.696 108.800 0.004 0.000 2.546 401 G HA2 0.532 4.489 3.960 -0.006 0.000 0.239 401 G HA3 0.532 4.489 3.960 -0.006 0.000 0.239 401 G C -0.328 174.590 174.900 0.030 0.000 1.476 401 G CA -0.166 44.943 45.100 0.015 0.000 1.064 401 G HN 0.198 nan 8.290 nan 0.000 0.561 402 S N -1.347 114.371 115.700 0.030 0.000 2.536 402 S HA 0.526 4.992 4.470 -0.006 0.000 0.271 402 S C -0.970 173.640 174.600 0.016 0.000 1.134 402 S CA -0.318 57.899 58.200 0.030 0.000 0.897 402 S CB 1.615 64.826 63.200 0.018 0.000 1.094 402 S HN 0.443 nan 8.310 nan 0.000 0.473 403 I N 2.095 122.668 120.570 0.004 0.000 2.404 403 I HA 0.620 4.787 4.170 -0.006 0.000 0.293 403 I C -0.006 176.047 176.117 -0.108 0.000 0.992 403 I CA -0.675 60.593 61.300 -0.053 0.000 1.149 403 I CB 1.667 39.636 38.000 -0.051 0.000 1.315 403 I HN 0.690 nan 8.210 nan 0.000 0.446 404 A N 6.732 129.471 122.820 -0.137 0.000 2.253 404 A HA 0.659 4.975 4.320 -0.006 0.000 0.316 404 A C -0.513 176.930 177.584 -0.235 0.000 1.327 404 A CA -0.479 51.463 52.037 -0.158 0.000 0.917 404 A CB 0.480 19.411 19.000 -0.115 0.000 1.162 404 A HN 0.459 nan 8.150 nan 0.000 0.535 405 V N 3.812 123.564 119.914 -0.270 0.000 2.364 405 V HA 0.248 4.364 4.120 -0.006 0.000 0.272 405 V C 0.085 176.121 176.094 -0.097 0.000 1.036 405 V CA -0.479 61.675 62.300 -0.244 0.000 0.880 405 V CB 1.178 32.737 31.823 -0.440 0.000 0.991 405 V HN 0.558 nan 8.190 nan 0.000 0.460 406 V N 4.905 124.828 119.914 0.015 0.000 2.364 406 V HA 0.532 4.649 4.120 -0.006 0.000 0.272 406 V C 0.389 176.502 176.094 0.032 0.000 1.036 406 V CA 0.492 62.799 62.300 0.012 0.000 0.880 406 V CB 1.285 33.113 31.823 0.008 0.000 0.991 406 V HN 1.007 nan 8.190 nan 0.000 0.460 407 S N 3.906 119.593 115.700 -0.021 0.000 3.255 407 S HA 0.855 5.321 4.470 -0.006 0.000 0.305 407 S C -0.331 174.272 174.600 0.005 0.000 1.067 407 S CA -0.075 58.097 58.200 -0.047 0.000 0.966 407 S CB 2.066 65.221 63.200 -0.075 0.000 1.366 407 S HN 0.752 nan 8.310 nan 0.000 0.717 408 S N -0.629 115.081 115.700 0.017 0.000 2.671 408 S HA 0.436 4.902 4.470 -0.006 0.000 0.277 408 S C 0.752 175.428 174.600 0.126 0.000 1.165 408 S CA -0.463 57.798 58.200 0.102 0.000 0.822 408 S CB 0.828 64.148 63.200 0.199 0.000 1.150 408 S HN 0.459 nan 8.310 nan 0.000 0.479 409 V N 1.083 121.111 119.914 0.188 0.000 2.282 409 V HA -0.212 3.905 4.120 -0.006 0.000 0.249 409 V C 2.439 178.754 176.094 0.368 0.000 1.057 409 V CA 2.586 65.051 62.300 0.275 0.000 1.032 409 V CB -1.189 30.832 31.823 0.329 0.000 0.645 409 V HN 1.026 nan 8.190 nan 0.000 0.447 410 A N 0.017 123.100 122.820 0.438 0.000 2.252 410 A HA 0.257 4.574 4.320 -0.006 0.000 0.207 410 A C 1.931 179.746 177.584 0.385 0.000 1.194 410 A CA 0.940 53.292 52.037 0.525 0.000 0.809 410 A CB -0.645 18.659 19.000 0.507 0.000 0.814 410 A HN 0.563 nan 8.150 nan 0.000 0.482 411 G N -1.414 107.508 108.800 0.204 0.000 3.126 411 G HA2 0.177 4.133 3.960 -0.006 0.000 0.224 411 G HA3 0.177 4.133 3.960 -0.006 0.000 0.224 411 G C 1.220 175.911 174.900 -0.348 0.000 1.142 411 G CA 0.022 45.143 45.100 0.036 0.000 0.759 411 G HN 0.271 nan 8.290 nan 0.000 0.550 412 K N -0.178 120.157 120.400 -0.108 0.000 2.424 412 K HA 0.307 4.623 4.320 -0.006 0.000 0.198 412 K C 0.835 177.473 176.600 0.064 0.000 1.190 412 K CA 0.185 56.360 56.287 -0.187 0.000 0.935 412 K CB 0.798 33.303 32.500 0.008 0.000 1.087 412 K HN 0.535 nan 8.250 nan 0.000 0.524 413 I N -1.019 119.694 120.570 0.238 0.000 3.042 413 I HA 0.460 4.627 4.170 -0.006 0.000 0.310 413 I C -0.230 176.022 176.117 0.224 0.000 1.117 413 I CA -1.028 60.393 61.300 0.202 0.000 1.003 413 I CB 2.120 40.124 38.000 0.007 0.000 1.228 413 I HN -0.137 nan 8.210 nan 0.000 0.443 414 T N -0.431 114.154 114.554 0.053 0.000 2.934 414 T HA 0.631 4.978 4.350 -0.006 0.000 0.283 414 T C -1.074 173.535 174.700 -0.151 0.000 1.005 414 T CA -0.467 61.650 62.100 0.028 0.000 1.041 414 T CB 1.115 69.958 68.868 -0.042 0.000 1.042 414 T HN 0.536 nan 8.240 nan 0.000 0.505 415 Y N 0.612 120.942 120.300 0.049 0.000 2.421 415 Y HA 0.469 5.016 4.550 -0.006 0.000 0.339 415 Y C -2.332 173.577 175.900 0.015 0.000 0.996 415 Y CA -2.319 55.798 58.100 0.028 0.000 1.046 415 Y CB 1.946 40.402 38.460 -0.007 0.000 1.226 415 Y HN 0.559 nan 8.280 nan 0.000 0.445 416 P HA 0.222 nan 4.420 nan 0.000 0.269 416 P C 0.152 177.456 177.300 0.006 0.000 1.215 416 P CA 0.164 63.329 63.100 0.108 0.000 0.780 416 P CB 0.713 32.510 31.700 0.161 0.000 0.898 417 L N -0.605 120.553 121.223 -0.108 0.000 4.892 417 L HA -0.192 4.144 4.340 -0.006 0.000 0.403 417 L C 0.635 177.445 176.870 -0.099 0.000 0.913 417 L CA 0.687 55.382 54.840 -0.240 0.000 1.653 417 L CB -1.792 40.081 42.059 -0.310 0.000 1.780 417 L HN 0.531 nan 8.230 nan 0.000 0.597 418 I N -4.547 116.018 120.570 -0.007 0.000 2.860 418 I HA 0.562 4.728 4.170 -0.006 0.000 0.331 418 I C 1.283 177.460 176.117 0.100 0.000 1.447 418 I CA 0.099 61.422 61.300 0.038 0.000 0.847 418 I CB 0.722 38.725 38.000 0.006 0.000 1.938 418 I HN 0.008 nan 8.210 nan 0.000 0.564 419 A N 2.640 125.493 122.820 0.055 0.000 1.898 419 A HA 0.133 4.450 4.320 -0.006 0.000 0.216 419 A C -0.113 177.453 177.584 -0.030 0.000 1.181 419 A CA 1.608 53.631 52.037 -0.023 0.000 0.620 419 A CB -1.556 17.357 19.000 -0.144 0.000 0.819 419 A HN 0.511 nan 8.150 nan 0.000 0.442 420 P HA -0.170 nan 4.420 nan 0.000 0.218 420 P C 1.432 178.760 177.300 0.046 0.000 1.149 420 P CA 1.237 64.344 63.100 0.011 0.000 0.817 420 P CB -0.184 31.565 31.700 0.081 0.000 0.785 421 Y N -0.013 120.272 120.300 -0.025 0.000 2.220 421 Y HA -0.081 4.465 4.550 -0.006 0.000 0.291 421 Y C 2.672 178.569 175.900 -0.005 0.000 1.129 421 Y CA 1.646 59.735 58.100 -0.018 0.000 1.161 421 Y CB -0.716 37.758 38.460 0.023 0.000 0.997 421 Y HN -0.139 nan 8.280 nan 0.000 0.522 422 S N 0.298 116.078 115.700 0.133 0.000 2.359 422 S HA -0.261 4.206 4.470 -0.006 0.000 0.224 422 S C 2.285 176.873 174.600 -0.020 0.000 1.035 422 S CA 1.479 59.724 58.200 0.076 0.000 1.018 422 S CB -0.949 62.305 63.200 0.090 0.000 0.876 422 S HN 0.687 nan 8.310 nan 0.000 0.448 423 A N 1.327 124.071 122.820 -0.127 0.000 1.873 423 A HA -0.157 4.160 4.320 -0.006 0.000 0.218 423 A C 2.514 180.011 177.584 -0.146 0.000 1.193 423 A CA 2.834 54.764 52.037 -0.179 0.000 0.629 423 A CB -1.530 17.350 19.000 -0.200 0.000 0.826 423 A HN 0.875 nan 8.150 nan 0.000 0.447 424 S N -0.831 114.756 115.700 -0.188 0.000 2.383 424 S HA -0.146 4.321 4.470 -0.006 0.000 0.227 424 S C 1.863 176.345 174.600 -0.196 0.000 1.026 424 S CA 1.429 59.489 58.200 -0.233 0.000 0.981 424 S CB -0.239 62.819 63.200 -0.237 0.000 0.818 424 S HN 0.426 nan 8.310 nan 0.000 0.472 425 K N 0.548 120.806 120.400 -0.235 0.000 2.103 425 K HA 0.161 4.477 4.320 -0.006 0.000 0.204 425 K C 1.644 178.242 176.600 -0.004 0.000 1.052 425 K CA 0.741 56.916 56.287 -0.188 0.000 0.945 425 K CB -0.810 31.517 32.500 -0.287 0.000 0.722 425 K HN 0.465 nan 8.250 nan 0.000 0.443 426 F N 1.463 121.344 119.950 -0.115 0.000 2.186 426 F HA -0.136 4.387 4.527 -0.006 0.000 0.299 426 F C 2.329 178.114 175.800 -0.025 0.000 1.090 426 F CA 1.132 59.099 58.000 -0.055 0.000 1.307 426 F CB -0.531 38.427 39.000 -0.070 0.000 1.019 426 F HN 0.007 nan 8.300 nan 0.000 0.489 427 A N -0.063 122.804 122.820 0.078 0.000 1.933 427 A HA -0.144 4.172 4.320 -0.006 0.000 0.218 427 A C 2.276 180.065 177.584 0.342 0.000 1.175 427 A CA 1.396 53.421 52.037 -0.020 0.000 0.628 427 A CB -1.038 17.576 19.000 -0.644 0.000 0.814 427 A HN 0.387 nan 8.150 nan 0.000 0.444 428 L N -0.577 120.889 121.223 0.405 0.000 1.989 428 L HA -0.225 4.111 4.340 -0.006 0.000 0.211 428 L C 2.501 179.595 176.870 0.374 0.000 1.071 428 L CA 1.754 56.898 54.840 0.506 0.000 0.749 428 L CB -0.638 41.575 42.059 0.256 0.000 0.890 428 L HN 0.380 nan 8.230 nan 0.000 0.431 429 D N 0.059 120.553 120.400 0.158 0.000 2.133 429 D HA -0.173 4.463 4.640 -0.006 0.000 0.195 429 D C 2.018 178.388 176.300 0.117 0.000 0.997 429 D CA 1.654 55.699 54.000 0.075 0.000 0.840 429 D CB -0.064 40.682 40.800 -0.090 0.000 0.947 429 D HN 0.314 nan 8.370 nan 0.000 0.452 430 G N -1.026 107.864 108.800 0.150 0.000 2.408 430 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.215 430 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.215 430 G C 1.552 176.553 174.900 0.169 0.000 1.156 430 G CA 0.404 45.588 45.100 0.139 0.000 0.793 430 G HN 0.344 nan 8.290 nan 0.000 0.535 431 F N 0.638 120.648 119.950 0.101 0.000 2.053 431 F HA 0.169 4.693 4.527 -0.006 0.000 0.292 431 F C 2.242 177.947 175.800 -0.158 0.000 1.125 431 F CA 1.119 59.105 58.000 -0.025 0.000 1.193 431 F CB -0.135 38.888 39.000 0.039 0.000 0.996 431 F HN 0.076 nan 8.300 nan 0.000 0.470 432 F N 0.535 120.495 119.950 0.016 0.000 2.293 432 F HA -0.115 4.408 4.527 -0.006 0.000 0.300 432 F C 2.623 178.320 175.800 -0.171 0.000 1.086 432 F CA 1.400 59.313 58.000 -0.145 0.000 1.375 432 F CB -1.031 37.978 39.000 0.014 0.000 1.045 432 F HN -0.066 nan 8.300 nan 0.000 0.516 433 S N -1.136 114.597 115.700 0.055 0.000 2.453 433 S HA -0.111 4.356 4.470 -0.006 0.000 0.231 433 S C 2.052 176.605 174.600 -0.078 0.000 1.005 433 S CA 1.411 59.607 58.200 -0.007 0.000 0.949 433 S CB -0.334 62.878 63.200 0.020 0.000 0.774 433 S HN 0.353 nan 8.310 nan 0.000 0.510 434 T N 2.215 116.686 114.554 -0.139 0.000 2.852 434 T HA 0.102 4.449 4.350 -0.006 0.000 0.256 434 T C 1.719 176.258 174.700 -0.268 0.000 1.038 434 T CA 0.496 62.503 62.100 -0.155 0.000 1.141 434 T CB -0.299 68.489 68.868 -0.133 0.000 0.869 434 T HN 0.172 nan 8.240 nan 0.000 0.439 435 L N 1.855 122.797 121.223 -0.470 0.000 2.042 435 L HA -0.004 4.332 4.340 -0.006 0.000 0.210 435 L C 2.456 178.905 176.870 -0.702 0.000 1.076 435 L CA 1.774 56.225 54.840 -0.648 0.000 0.749 435 L CB -0.627 40.904 42.059 -0.881 0.000 0.893 435 L HN 0.096 nan 8.230 nan 0.000 0.432 436 R N -0.506 119.726 120.500 -0.447 0.000 2.097 436 R HA -0.201 4.136 4.340 -0.006 0.000 0.236 436 R C 2.483 178.684 176.300 -0.165 0.000 1.135 436 R CA 2.151 58.077 56.100 -0.289 0.000 0.934 436 R CB -0.548 29.681 30.300 -0.119 0.000 0.846 436 R HN 0.644 nan 8.270 nan 0.000 0.431 437 S N -0.129 115.499 115.700 -0.120 0.000 2.419 437 S HA -0.122 4.344 4.470 -0.006 0.000 0.233 437 S C 1.614 176.185 174.600 -0.049 0.000 1.016 437 S CA 1.263 59.427 58.200 -0.060 0.000 0.974 437 S CB -0.212 62.965 63.200 -0.038 0.000 0.786 437 S HN 0.510 nan 8.310 nan 0.000 0.492 438 E N 0.220 120.383 120.200 -0.063 0.000 2.107 438 E HA -0.030 4.316 4.350 -0.006 0.000 0.191 438 E C 1.547 178.265 176.600 0.197 0.000 0.982 438 E CA 0.920 57.337 56.400 0.027 0.000 0.809 438 E CB -0.225 29.479 29.700 0.006 0.000 0.756 438 E HN 0.545 nan 8.360 nan 0.000 0.459 439 F N 0.880 120.794 119.950 -0.059 0.000 2.146 439 F HA -0.079 4.445 4.527 -0.006 0.000 0.298 439 F C 2.197 177.955 175.800 -0.070 0.000 1.096 439 F CA 0.644 58.612 58.000 -0.054 0.000 1.275 439 F CB -0.982 37.996 39.000 -0.035 0.000 1.008 439 F HN -0.008 nan 8.300 nan 0.000 0.480 440 L N -0.721 120.560 121.223 0.096 0.000 2.079 440 L HA -0.222 4.114 4.340 -0.006 0.000 0.210 440 L C 2.406 179.232 176.870 -0.075 0.000 1.081 440 L CA 0.708 55.550 54.840 0.003 0.000 0.752 440 L CB -0.704 41.340 42.059 -0.024 0.000 0.896 440 L HN -0.077 nan 8.230 nan 0.000 0.433 441 V N -0.471 119.371 119.914 -0.119 0.000 2.307 441 V HA -0.227 3.890 4.120 -0.006 0.000 0.245 441 V C 1.691 177.689 176.094 -0.160 0.000 1.045 441 V CA 1.670 63.822 62.300 -0.246 0.000 1.024 441 V CB -0.521 31.079 31.823 -0.371 0.000 0.651 441 V HN 0.480 nan 8.190 nan 0.000 0.449 442 N N 0.460 119.121 118.700 -0.064 0.000 2.383 442 N HA 0.009 4.746 4.740 -0.006 0.000 0.192 442 N C 0.343 175.809 175.510 -0.073 0.000 1.141 442 N CA 0.086 53.102 53.050 -0.055 0.000 0.851 442 N CB -0.073 38.402 38.487 -0.019 0.000 0.976 442 N HN 0.517 nan 8.380 nan 0.000 0.465 443 K N -0.800 119.558 120.400 -0.070 0.000 3.078 443 K HA -0.155 4.162 4.320 -0.006 0.000 0.261 443 K C -0.499 176.047 176.600 -0.089 0.000 0.947 443 K CA 0.282 56.530 56.287 -0.065 0.000 0.702 443 K CB -2.686 29.774 32.500 -0.066 0.000 1.318 443 K HN -0.034 nan 8.250 nan 0.000 0.473 444 V N 2.319 122.160 119.914 -0.122 0.000 2.508 444 V HA 0.001 4.117 4.120 -0.006 0.000 0.281 444 V C 1.279 177.280 176.094 -0.154 0.000 1.041 444 V CA -0.210 61.926 62.300 -0.273 0.000 1.016 444 V CB 0.793 32.190 31.823 -0.711 0.000 0.984 444 V HN 0.390 nan 8.190 nan 0.000 0.478 445 N N 4.064 122.685 118.700 -0.132 0.000 2.920 445 N HA 0.200 4.937 4.740 -0.006 0.000 0.310 445 N C -0.872 174.623 175.510 -0.024 0.000 1.384 445 N CA -0.207 52.814 53.050 -0.049 0.000 1.083 445 N CB 1.058 39.520 38.487 -0.043 0.000 1.389 445 N HN 0.406 nan 8.380 nan 0.000 0.521 446 V N 1.048 120.971 119.914 0.016 0.000 2.409 446 V HA 0.265 4.381 4.120 -0.006 0.000 0.291 446 V C 0.422 176.648 176.094 0.219 0.000 1.020 446 V CA -0.832 61.539 62.300 0.119 0.000 0.848 446 V CB 1.373 33.277 31.823 0.135 0.000 0.990 446 V HN 0.368 nan 8.190 nan 0.000 0.430 447 S N 5.366 121.141 115.700 0.126 0.000 2.617 447 S HA 0.804 5.270 4.470 -0.006 0.000 0.283 447 S C -0.586 174.058 174.600 0.074 0.000 1.189 447 S CA -0.709 57.548 58.200 0.095 0.000 1.036 447 S CB 1.644 64.875 63.200 0.051 0.000 1.014 447 S HN 0.527 nan 8.310 nan 0.000 0.522 448 I N 1.889 122.480 120.570 0.036 0.000 2.439 448 I HA 0.253 4.419 4.170 -0.006 0.000 0.283 448 I C -0.632 175.459 176.117 -0.043 0.000 1.023 448 I CA -0.356 60.940 61.300 -0.006 0.000 1.100 448 I CB 1.964 39.969 38.000 0.008 0.000 1.238 448 I HN 0.626 nan 8.210 nan 0.000 0.445 449 T N 7.136 121.644 114.554 -0.077 0.000 2.801 449 T HA 0.372 4.718 4.350 -0.006 0.000 0.306 449 T C 0.044 174.666 174.700 -0.130 0.000 1.020 449 T CA -0.349 61.697 62.100 -0.090 0.000 0.948 449 T CB 0.787 69.607 68.868 -0.080 0.000 0.962 449 T HN 0.322 nan 8.240 nan 0.000 0.465 450 L N 3.629 124.775 121.223 -0.129 0.000 2.433 450 L HA 0.231 4.568 4.340 -0.006 0.000 0.275 450 L C -0.146 176.602 176.870 -0.204 0.000 1.128 450 L CA -0.423 54.326 54.840 -0.152 0.000 0.875 450 L CB 0.141 42.121 42.059 -0.131 0.000 1.171 450 L HN 0.760 nan 8.230 nan 0.000 0.463 451 C N 5.963 125.160 119.300 -0.171 0.000 2.223 451 C HA 0.380 4.837 4.460 -0.006 0.000 0.324 451 C C 0.422 175.320 174.990 -0.154 0.000 1.196 451 C CA -1.129 57.785 59.018 -0.174 0.000 1.628 451 C CB -0.546 27.125 27.740 -0.116 0.000 2.229 451 C HN 0.402 nan 8.230 nan 0.000 0.486 452 I N 5.362 125.787 120.570 -0.242 0.000 2.291 452 I HA 0.352 4.519 4.170 -0.006 0.000 0.292 452 I C -0.016 176.117 176.117 0.026 0.000 1.064 452 I CA 0.094 61.322 61.300 -0.121 0.000 1.269 452 I CB 0.147 38.028 38.000 -0.199 0.000 1.418 452 I HN 0.556 nan 8.210 nan 0.000 0.485 453 L N 5.372 126.646 121.223 0.084 0.000 2.362 453 L HA 0.758 5.094 4.340 -0.006 0.000 0.271 453 L C 0.866 177.823 176.870 0.144 0.000 1.002 453 L CA -0.661 54.268 54.840 0.149 0.000 0.818 453 L CB 1.774 43.918 42.059 0.140 0.000 1.298 453 L HN 0.544 nan 8.230 nan 0.000 0.420 454 G N 1.181 110.067 108.800 0.143 0.000 2.504 454 G HA2 0.386 4.342 3.960 -0.006 0.000 0.257 454 G HA3 0.386 4.342 3.960 -0.006 0.000 0.257 454 G C -0.593 174.348 174.900 0.068 0.000 1.451 454 G CA -0.666 44.490 45.100 0.095 0.000 1.059 454 G HN 0.387 nan 8.290 nan 0.000 0.550 455 L N 0.253 121.493 121.223 0.029 0.000 2.453 455 L HA 0.303 4.639 4.340 -0.006 0.000 0.272 455 L C -0.330 176.584 176.870 0.072 0.000 1.182 455 L CA -0.113 54.733 54.840 0.010 0.000 0.858 455 L CB 0.411 42.475 42.059 0.008 0.000 1.120 455 L HN 0.130 nan 8.230 nan 0.000 0.474 456 I N 3.385 123.993 120.570 0.063 0.000 2.530 456 I HA 0.231 4.397 4.170 -0.006 0.000 0.297 456 I C 0.077 176.218 176.117 0.039 0.000 1.011 456 I CA -0.865 60.486 61.300 0.085 0.000 1.107 456 I CB 1.452 39.508 38.000 0.094 0.000 1.285 456 I HN 0.611 nan 8.210 nan 0.000 0.436 457 D N 1.638 122.065 120.400 0.045 0.000 2.841 457 D HA -0.007 4.629 4.640 -0.006 0.000 0.244 457 D C 0.574 176.877 176.300 0.005 0.000 1.228 457 D CA -0.320 53.692 54.000 0.020 0.000 0.872 457 D CB -0.733 40.084 40.800 0.029 0.000 1.082 457 D HN 0.570 nan 8.370 nan 0.000 0.457 458 T N -3.747 110.806 114.554 -0.002 0.000 2.898 458 T HA 0.115 4.461 4.350 -0.006 0.000 0.301 458 T C 1.130 175.814 174.700 -0.026 0.000 1.049 458 T CA -0.667 61.430 62.100 -0.005 0.000 1.095 458 T CB 1.732 70.608 68.868 0.013 0.000 0.976 458 T HN 0.111 nan 8.240 nan 0.000 0.539 459 E N 1.003 121.189 120.200 -0.022 0.000 2.097 459 E HA -0.160 4.186 4.350 -0.006 0.000 0.196 459 E C 2.162 178.724 176.600 -0.063 0.000 1.000 459 E CA 1.784 58.164 56.400 -0.033 0.000 0.804 459 E CB -0.334 29.353 29.700 -0.022 0.000 0.740 459 E HN 0.789 nan 8.360 nan 0.000 0.454 460 T N 0.799 115.314 114.554 -0.065 0.000 2.643 460 T HA -0.190 4.157 4.350 -0.006 0.000 0.264 460 T C 1.995 176.541 174.700 -0.257 0.000 1.045 460 T CA 1.429 63.455 62.100 -0.122 0.000 1.155 460 T CB -0.331 68.518 68.868 -0.032 0.000 0.863 460 T HN 0.270 nan 8.240 nan 0.000 0.420 461 A N 1.101 123.749 122.820 -0.288 0.000 1.883 461 A HA -0.055 4.261 4.320 -0.006 0.000 0.217 461 A C 2.316 179.772 177.584 -0.213 0.000 1.186 461 A CA 1.479 53.305 52.037 -0.352 0.000 0.624 461 A CB -0.881 17.968 19.000 -0.252 0.000 0.822 461 A HN 0.540 nan 8.150 nan 0.000 0.444 462 I N -0.864 119.633 120.570 -0.123 0.000 2.315 462 I HA -0.241 3.925 4.170 -0.006 0.000 0.248 462 I C 2.512 178.581 176.117 -0.079 0.000 1.117 462 I CA 1.508 62.763 61.300 -0.075 0.000 1.404 462 I CB -0.235 37.741 38.000 -0.041 0.000 1.071 462 I HN 0.268 nan 8.210 nan 0.000 0.419 463 K N 0.883 121.229 120.400 -0.091 0.000 2.001 463 K HA -0.101 4.216 4.320 -0.006 0.000 0.208 463 K C 2.330 178.878 176.600 -0.087 0.000 1.048 463 K CA 1.436 57.679 56.287 -0.072 0.000 0.932 463 K CB -0.264 32.198 32.500 -0.063 0.000 0.715 463 K HN 0.281 nan 8.250 nan 0.000 0.437 464 A N 0.961 123.700 122.820 -0.134 0.000 1.940 464 A HA -0.166 4.151 4.320 -0.006 0.000 0.219 464 A C 2.054 179.560 177.584 -0.130 0.000 1.176 464 A CA 2.318 54.264 52.037 -0.153 0.000 0.631 464 A CB -0.948 17.901 19.000 -0.251 0.000 0.814 464 A HN 0.508 nan 8.150 nan 0.000 0.446 465 T N -2.664 111.816 114.554 -0.123 0.000 3.129 465 T HA 0.216 4.562 4.350 -0.006 0.000 0.251 465 T C 0.779 175.469 174.700 -0.017 0.000 1.117 465 T CA 0.553 62.616 62.100 -0.062 0.000 1.034 465 T CB -0.415 68.443 68.868 -0.017 0.000 0.968 465 T HN 0.255 nan 8.240 nan 0.000 0.526 466 S N 1.181 116.862 115.700 -0.031 0.000 2.506 466 S HA 0.415 4.882 4.470 -0.006 0.000 0.291 466 S C 1.598 176.192 174.600 -0.010 0.000 1.230 466 S CA 0.631 58.820 58.200 -0.018 0.000 1.107 466 S CB -0.904 62.281 63.200 -0.024 0.000 0.942 466 S HN 1.076 nan 8.310 nan 0.000 0.502 467 G N 4.122 112.920 108.800 -0.002 0.000 2.195 467 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.224 467 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.224 467 G C 0.559 175.464 174.900 0.008 0.000 0.990 467 G CA 0.321 45.420 45.100 -0.001 0.000 0.639 467 G HN 0.653 nan 8.290 nan 0.000 0.514 468 I N -1.695 118.889 120.570 0.022 0.000 3.518 468 I HA 0.328 4.494 4.170 -0.006 0.000 0.260 468 I C 0.721 176.894 176.117 0.094 0.000 1.148 468 I CA -0.015 61.311 61.300 0.044 0.000 1.440 468 I CB 0.419 38.432 38.000 0.022 0.000 1.485 468 I HN 0.096 nan 8.210 nan 0.000 0.456 469 Y N 1.745 122.026 120.300 -0.032 0.000 2.335 469 Y HA 0.448 4.994 4.550 -0.006 0.000 0.338 469 Y C 0.366 176.257 175.900 -0.014 0.000 0.977 469 Y CA -0.379 57.711 58.100 -0.017 0.000 1.114 469 Y CB 1.359 39.795 38.460 -0.040 0.000 1.182 469 Y HN -0.026 nan 8.280 nan 0.000 0.463 470 L N 4.724 125.657 121.223 -0.483 0.000 2.554 470 L HA 0.317 4.653 4.340 -0.006 0.000 0.225 470 L C 1.412 178.086 176.870 -0.327 0.000 1.104 470 L CA 0.255 54.919 54.840 -0.293 0.000 0.866 470 L CB -0.094 41.836 42.059 -0.216 0.000 1.047 470 L HN 0.830 nan 8.230 nan 0.000 0.468 471 G N 0.567 108.993 108.800 -0.623 0.000 2.594 471 G HA2 0.364 4.321 3.960 -0.006 0.000 0.243 471 G HA3 0.364 4.321 3.960 -0.006 0.000 0.243 471 G C -2.474 172.432 174.900 0.009 0.000 1.229 471 G CA -0.532 44.424 45.100 -0.240 0.000 0.843 471 G HN -0.045 nan 8.290 nan 0.000 0.578 472 P HA 0.578 nan 4.420 nan 0.000 0.280 472 P C -0.906 176.440 177.300 0.077 0.000 1.272 472 P CA -0.546 62.582 63.100 0.047 0.000 0.819 472 P CB 1.711 33.426 31.700 0.025 0.000 1.122 473 A N 0.650 123.507 122.820 0.062 0.000 2.343 473 A HA 0.603 4.920 4.320 -0.006 0.000 0.308 473 A C -0.132 177.495 177.584 0.071 0.000 1.092 473 A CA -0.427 51.651 52.037 0.068 0.000 0.751 473 A CB 0.602 19.635 19.000 0.055 0.000 1.203 473 A HN 0.403 nan 8.150 nan 0.000 0.452 474 S N 2.822 118.578 115.700 0.094 0.000 2.603 474 S HA 0.484 4.950 4.470 -0.006 0.000 0.268 474 S C -2.446 172.274 174.600 0.200 0.000 1.317 474 S CA -0.703 57.584 58.200 0.145 0.000 1.012 474 S CB 0.268 63.549 63.200 0.135 0.000 0.926 474 S HN 0.614 nan 8.310 nan 0.000 0.539 475 P HA 0.135 nan 4.420 nan 0.000 0.268 475 P C 0.321 177.672 177.300 0.085 0.000 1.205 475 P CA -0.382 62.794 63.100 0.126 0.000 0.771 475 P CB 0.369 32.134 31.700 0.108 0.000 0.858 476 K N 1.848 122.273 120.400 0.041 0.000 2.074 476 K HA -0.248 4.069 4.320 -0.006 0.000 0.209 476 K C 1.266 177.856 176.600 -0.016 0.000 1.048 476 K CA 1.740 58.028 56.287 0.000 0.000 0.926 476 K CB -0.476 32.021 32.500 -0.005 0.000 0.713 476 K HN 0.310 nan 8.250 nan 0.000 0.444 477 E N 1.129 121.344 120.200 0.024 0.000 2.046 477 E HA -0.191 4.155 4.350 -0.006 0.000 0.190 477 E C 2.062 178.746 176.600 0.140 0.000 0.982 477 E CA 1.724 58.177 56.400 0.089 0.000 0.800 477 E CB -0.023 29.737 29.700 0.100 0.000 0.756 477 E HN 0.667 nan 8.360 nan 0.000 0.449 478 E N -0.017 120.187 120.200 0.007 0.000 2.230 478 E HA -0.099 4.248 4.350 -0.006 0.000 0.192 478 E C 1.991 178.325 176.600 -0.443 0.000 0.987 478 E CA 0.780 57.108 56.400 -0.121 0.000 0.841 478 E CB -0.401 29.286 29.700 -0.022 0.000 0.783 478 E HN 0.241 nan 8.360 nan 0.000 0.481 479 C N 0.993 119.897 119.300 -0.659 0.000 2.376 479 C HA -0.169 4.287 4.460 -0.006 0.000 0.275 479 C C 2.973 177.719 174.990 -0.408 0.000 1.200 479 C CA 1.771 60.274 59.018 -0.857 0.000 1.756 479 C CB -1.262 26.200 27.740 -0.463 0.000 2.050 479 C HN 0.674 nan 8.230 nan 0.000 0.460 480 A N -0.411 122.294 122.820 -0.192 0.000 1.908 480 A HA -0.130 4.187 4.320 -0.006 0.000 0.218 480 A C 2.079 179.576 177.584 -0.145 0.000 1.181 480 A CA 1.987 53.978 52.037 -0.077 0.000 0.627 480 A CB -0.819 18.233 19.000 0.087 0.000 0.818 480 A HN 0.628 nan 8.150 nan 0.000 0.445 481 L N -0.292 120.788 121.223 -0.238 0.000 2.027 481 L HA -0.109 4.228 4.340 -0.006 0.000 0.206 481 L C 2.308 178.960 176.870 -0.364 0.000 1.074 481 L CA 2.081 56.673 54.840 -0.415 0.000 0.745 481 L CB -0.651 41.062 42.059 -0.576 0.000 0.898 481 L HN 0.347 nan 8.230 nan 0.000 0.433 482 E N 0.028 120.031 120.200 -0.329 0.000 2.070 482 E HA -0.254 4.093 4.350 -0.006 0.000 0.197 482 E C 2.292 178.752 176.600 -0.234 0.000 1.004 482 E CA 1.845 58.086 56.400 -0.267 0.000 0.805 482 E CB -0.456 29.116 29.700 -0.214 0.000 0.744 482 E HN 0.556 nan 8.360 nan 0.000 0.451 483 I N 1.164 121.605 120.570 -0.215 0.000 2.065 483 I HA -0.364 3.802 4.170 -0.006 0.000 0.236 483 I C 2.570 178.595 176.117 -0.153 0.000 1.028 483 I CA 1.460 62.664 61.300 -0.158 0.000 1.299 483 I CB -0.646 37.278 38.000 -0.127 0.000 1.015 483 I HN 0.070 nan 8.210 nan 0.000 0.396 484 I N 0.547 121.024 120.570 -0.155 0.000 2.113 484 I HA -0.401 3.765 4.170 -0.006 0.000 0.242 484 I C 2.621 178.621 176.117 -0.196 0.000 1.057 484 I CA 1.829 63.049 61.300 -0.135 0.000 1.314 484 I CB -0.738 37.197 38.000 -0.108 0.000 1.022 484 I HN 0.295 nan 8.210 nan 0.000 0.408 485 K N 0.779 120.930 120.400 -0.416 0.000 2.026 485 K HA -0.124 4.193 4.320 -0.006 0.000 0.208 485 K C 2.223 178.692 176.600 -0.218 0.000 1.048 485 K CA 1.712 57.621 56.287 -0.629 0.000 0.929 485 K CB -0.589 31.421 32.500 -0.817 0.000 0.713 485 K HN 0.508 nan 8.250 nan 0.000 0.439 486 G N 0.546 109.247 108.800 -0.165 0.000 2.448 486 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.218 486 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.218 486 G C 1.407 176.277 174.900 -0.050 0.000 1.135 486 G CA 0.851 45.901 45.100 -0.084 0.000 0.784 486 G HN 0.212 nan 8.290 nan 0.000 0.543 487 T N 1.492 116.011 114.554 -0.059 0.000 2.857 487 T HA 0.099 4.446 4.350 -0.006 0.000 0.266 487 T C 2.764 177.473 174.700 0.015 0.000 1.048 487 T CA 1.205 63.287 62.100 -0.031 0.000 1.139 487 T CB -0.165 68.676 68.868 -0.044 0.000 0.874 487 T HN 0.329 nan 8.240 nan 0.000 0.455 488 A N 1.176 124.028 122.820 0.053 0.000 1.968 488 A HA 0.199 4.516 4.320 -0.006 0.000 0.217 488 A C 1.938 179.589 177.584 0.111 0.000 1.169 488 A CA 0.780 52.887 52.037 0.117 0.000 0.638 488 A CB -0.592 18.565 19.000 0.262 0.000 0.812 488 A HN 0.485 nan 8.150 nan 0.000 0.446 489 L N -1.180 120.105 121.223 0.103 0.000 2.645 489 L HA 0.160 4.496 4.340 -0.006 0.000 0.234 489 L C 0.481 177.378 176.870 0.045 0.000 1.165 489 L CA -0.170 54.721 54.840 0.085 0.000 0.944 489 L CB -0.247 41.867 42.059 0.091 0.000 1.149 489 L HN 0.345 nan 8.230 nan 0.000 0.446 490 R N 0.393 120.913 120.500 0.034 0.000 3.516 490 R HA -0.201 4.136 4.340 -0.006 0.000 0.271 490 R C -0.174 176.136 176.300 0.016 0.000 1.098 490 R CA 0.395 56.510 56.100 0.024 0.000 0.732 490 R CB -1.702 28.616 30.300 0.029 0.000 1.152 490 R HN 0.551 nan 8.270 nan 0.000 0.455 491 Q N -0.183 119.620 119.800 0.005 0.000 2.354 491 Q HA 0.078 4.414 4.340 -0.006 0.000 0.244 491 Q C 0.545 176.537 176.000 -0.014 0.000 0.969 491 Q CA -0.703 55.099 55.803 -0.001 0.000 0.885 491 Q CB 0.772 29.506 28.738 -0.007 0.000 1.241 491 Q HN 0.026 nan 8.270 nan 0.000 0.461 492 D N 1.015 121.411 120.400 -0.007 0.000 2.097 492 D HA -0.088 4.549 4.640 -0.006 0.000 0.197 492 D C -0.094 176.172 176.300 -0.057 0.000 0.984 492 D CA 1.442 55.432 54.000 -0.017 0.000 0.826 492 D CB 0.362 41.165 40.800 0.006 0.000 0.973 492 D HN 0.462 nan 8.370 nan 0.000 0.460 493 E N -0.662 119.495 120.200 -0.071 0.000 2.336 493 E HA 0.447 4.793 4.350 -0.006 0.000 0.267 493 E C -0.564 175.904 176.600 -0.220 0.000 0.906 493 E CA -0.780 55.505 56.400 -0.191 0.000 0.781 493 E CB 2.630 32.186 29.700 -0.240 0.000 1.261 493 E HN -0.111 nan 8.360 nan 0.000 0.436 494 M N 2.397 121.774 119.600 -0.372 0.000 2.206 494 M HA 0.280 4.756 4.480 -0.006 0.000 0.272 494 M C -2.290 173.765 176.300 -0.407 0.000 1.012 494 M CA -0.653 54.494 55.300 -0.255 0.000 0.986 494 M CB 0.915 33.428 32.600 -0.146 0.000 1.740 494 M HN 0.516 nan 8.290 nan 0.000 0.472 495 Y N 4.652 124.939 120.300 -0.022 0.000 2.350 495 Y HA 0.372 4.920 4.550 -0.005 0.000 0.340 495 Y C -0.855 175.078 175.900 0.056 0.000 1.006 495 Y CA 0.026 58.120 58.100 -0.009 0.000 1.166 495 Y CB 0.803 39.212 38.460 -0.084 0.000 1.168 495 Y HN 0.547 nan 8.280 nan 0.000 0.502 496 Y N 3.942 124.293 120.300 0.084 0.000 2.628 496 Y HA 0.438 4.985 4.550 -0.005 0.000 0.354 496 Y C -0.534 175.403 175.900 0.062 0.000 1.061 496 Y CA -0.999 57.127 58.100 0.043 0.000 1.251 496 Y CB 0.796 39.258 38.460 0.003 0.000 1.098 496 Y HN 0.401 nan 8.280 nan 0.000 0.626 497 V N 1.641 121.493 119.914 -0.103 0.000 2.838 497 V HA 0.577 4.694 4.120 -0.006 0.000 0.363 497 V C 0.953 176.982 176.094 -0.110 0.000 1.324 497 V CA 0.312 62.593 62.300 -0.031 0.000 1.220 497 V CB 0.324 32.194 31.823 0.078 0.000 1.328 497 V HN 0.965 nan 8.190 nan 0.000 0.595 498 G N 0.940 109.579 108.800 -0.267 0.000 2.270 498 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.268 498 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.268 498 G C 0.440 175.276 174.900 -0.108 0.000 0.982 498 G CA 1.303 46.304 45.100 -0.165 0.000 0.628 498 G HN 1.997 nan 8.290 nan 0.000 0.544 499 S N -1.497 114.145 115.700 -0.098 0.000 2.671 499 S HA 0.685 5.151 4.470 -0.006 0.000 0.277 499 S C 1.111 175.608 174.600 -0.170 0.000 1.165 499 S CA 0.315 58.457 58.200 -0.096 0.000 0.822 499 S CB 1.257 64.470 63.200 0.023 0.000 1.150 499 S HN 0.888 nan 8.310 nan 0.000 0.479 500 R N -0.443 119.866 120.500 -0.319 0.000 2.127 500 R HA 0.148 4.484 4.340 -0.006 0.000 0.217 500 R C 0.927 177.016 176.300 -0.351 0.000 1.074 500 R CA 0.829 56.666 56.100 -0.439 0.000 0.991 500 R CB -0.484 29.413 30.300 -0.672 0.000 0.895 500 R HN 0.713 nan 8.270 nan 0.000 0.450 501 W N 0.578 121.921 121.300 0.072 0.000 2.905 501 W HA 0.210 4.868 4.660 -0.003 0.000 0.251 501 W C 1.721 178.290 176.519 0.083 0.000 1.305 501 W CA -0.446 56.993 57.345 0.156 0.000 1.465 501 W CB 0.128 29.644 29.460 0.094 0.000 1.122 501 W HN -0.170 nan 8.180 nan 0.000 0.659 502 V N 1.825 121.817 119.914 0.130 0.000 2.488 502 V HA -0.137 3.980 4.120 -0.006 0.000 0.246 502 V C -0.395 175.603 176.094 -0.161 0.000 1.046 502 V CA 1.519 63.839 62.300 0.034 0.000 1.053 502 V CB -1.540 30.309 31.823 0.042 0.000 0.679 502 V HN -0.094 nan 8.190 nan 0.000 0.458 503 P HA -0.177 nan 4.420 nan 0.000 0.217 503 P C 0.993 177.848 177.300 -0.743 0.000 1.148 503 P CA 1.687 64.205 63.100 -0.970 0.000 0.828 503 P CB -0.130 30.890 31.700 -1.134 0.000 0.783 504 Y N -1.911 118.270 120.300 -0.198 0.000 2.517 504 Y HA 0.087 4.635 4.550 -0.004 0.000 0.281 504 Y C 2.081 177.939 175.900 -0.070 0.000 1.125 504 Y CA 0.298 58.333 58.100 -0.109 0.000 1.283 504 Y CB -0.954 37.498 38.460 -0.012 0.000 1.042 504 Y HN -0.141 nan 8.280 nan 0.000 0.547 505 L N -0.853 120.411 121.223 0.068 0.000 2.341 505 L HA -0.055 4.281 4.340 -0.006 0.000 0.214 505 L C 1.665 178.532 176.870 -0.005 0.000 1.115 505 L CA 0.917 55.781 54.840 0.039 0.000 0.820 505 L CB -0.188 41.902 42.059 0.052 0.000 0.944 505 L HN 0.246 nan 8.230 nan 0.000 0.452 506 L N -1.523 119.652 121.223 -0.079 0.000 2.463 506 L HA 0.188 4.524 4.340 -0.006 0.000 0.219 506 L C 2.154 179.029 176.870 0.008 0.000 1.088 506 L CA 0.676 55.499 54.840 -0.028 0.000 0.849 506 L CB -0.404 41.663 42.059 0.014 0.000 1.012 506 L HN 0.251 nan 8.230 nan 0.000 0.468 507 G N -1.177 107.587 108.800 -0.061 0.000 2.921 507 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.213 507 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.213 507 G C 0.198 175.134 174.900 0.059 0.000 1.143 507 G CA -0.059 45.068 45.100 0.045 0.000 0.764 507 G HN 0.339 nan 8.290 nan 0.000 0.542 508 N N -0.365 118.361 118.700 0.043 0.000 2.781 508 N HA -0.091 4.645 4.740 -0.006 0.000 0.267 508 N C -1.958 173.583 175.510 0.051 0.000 1.172 508 N CA 0.415 53.494 53.050 0.048 0.000 0.659 508 N CB -0.726 37.791 38.487 0.049 0.000 0.941 508 N HN 0.123 nan 8.380 nan 0.000 0.563 509 P HA 0.067 nan 4.420 nan 0.000 0.220 509 P C 1.541 178.862 177.300 0.036 0.000 1.152 509 P CA 1.409 64.534 63.100 0.042 0.000 0.812 509 P CB -0.094 31.629 31.700 0.038 0.000 0.792 510 G N 1.095 109.918 108.800 0.037 0.000 2.672 510 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.218 510 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.218 510 G C 1.772 176.703 174.900 0.051 0.000 1.238 510 G CA 1.474 46.598 45.100 0.041 0.000 0.791 510 G HN 0.242 nan 8.290 nan 0.000 0.606 511 R N 0.580 121.112 120.500 0.053 0.000 2.097 511 R HA -0.140 4.196 4.340 -0.006 0.000 0.236 511 R C 2.638 178.980 176.300 0.071 0.000 1.135 511 R CA 2.101 58.237 56.100 0.061 0.000 0.934 511 R CB -0.366 29.967 30.300 0.055 0.000 0.846 511 R HN 0.355 nan 8.270 nan 0.000 0.431 512 K N 0.076 120.514 120.400 0.064 0.000 2.052 512 K HA -0.226 4.090 4.320 -0.006 0.000 0.215 512 K C 2.186 178.835 176.600 0.082 0.000 1.053 512 K CA 2.292 58.619 56.287 0.066 0.000 0.934 512 K CB -0.382 32.143 32.500 0.042 0.000 0.717 512 K HN 0.319 nan 8.250 nan 0.000 0.450 513 I N 0.815 121.424 120.570 0.065 0.000 2.226 513 I HA -0.275 3.892 4.170 -0.006 0.000 0.245 513 I C 2.387 178.594 176.117 0.150 0.000 1.100 513 I CA 1.003 62.350 61.300 0.077 0.000 1.374 513 I CB -0.132 37.894 38.000 0.043 0.000 1.057 513 I HN 0.200 nan 8.210 nan 0.000 0.413 514 M N -0.336 119.335 119.600 0.119 0.000 2.319 514 M HA -0.130 4.347 4.480 -0.006 0.000 0.265 514 M C 2.019 178.406 176.300 0.146 0.000 1.068 514 M CA 1.473 56.846 55.300 0.123 0.000 1.118 514 M CB -1.076 31.578 32.600 0.091 0.000 1.395 514 M HN 0.285 nan 8.290 nan 0.000 0.435 515 E N -0.015 120.276 120.200 0.152 0.000 2.051 515 E HA -0.178 4.169 4.350 -0.006 0.000 0.192 515 E C 1.890 178.600 176.600 0.183 0.000 0.991 515 E CA 1.157 57.644 56.400 0.146 0.000 0.799 515 E CB -0.250 29.521 29.700 0.118 0.000 0.748 515 E HN 0.366 nan 8.360 nan 0.000 0.449 516 F N 1.687 121.668 119.950 0.052 0.000 2.026 516 F HA -0.221 4.303 4.527 -0.005 0.000 0.296 516 F C 2.167 178.011 175.800 0.073 0.000 1.133 516 F CA 1.441 59.474 58.000 0.055 0.000 1.188 516 F CB -0.193 38.834 39.000 0.045 0.000 0.968 516 F HN -0.086 nan 8.300 nan 0.000 0.476 517 L N -0.570 120.834 121.223 0.300 0.000 2.263 517 L HA -0.261 4.076 4.340 -0.006 0.000 0.216 517 L C 2.152 179.071 176.870 0.082 0.000 1.111 517 L CA 1.313 56.250 54.840 0.161 0.000 0.773 517 L CB -0.823 41.347 42.059 0.185 0.000 0.906 517 L HN 0.181 nan 8.230 nan 0.000 0.439 518 S N -0.522 115.239 115.700 0.101 0.000 2.486 518 S HA 0.109 4.575 4.470 -0.006 0.000 0.220 518 S C 2.193 176.882 174.600 0.148 0.000 1.011 518 S CA 0.566 58.844 58.200 0.132 0.000 0.921 518 S CB 0.186 63.480 63.200 0.157 0.000 0.785 518 S HN 0.448 nan 8.310 nan 0.000 0.517 519 A N 1.480 124.336 122.820 0.060 0.000 2.104 519 A HA -0.085 4.232 4.320 -0.006 0.000 0.223 519 A C 2.051 179.773 177.584 0.229 0.000 1.164 519 A CA 1.829 53.929 52.037 0.104 0.000 0.659 519 A CB -0.613 18.378 19.000 -0.014 0.000 0.808 519 A HN 0.543 nan 8.150 nan 0.000 0.465 520 A N -1.560 121.328 122.820 0.113 0.000 2.252 520 A HA 0.205 4.521 4.320 -0.006 0.000 0.213 520 A C 1.541 179.155 177.584 0.050 0.000 1.188 520 A CA 0.433 52.526 52.037 0.094 0.000 0.863 520 A CB 0.069 19.084 19.000 0.026 0.000 0.893 520 A HN 0.462 nan 8.150 nan 0.000 0.495 521 E N -0.871 119.369 120.200 0.068 0.000 2.489 521 E HA 0.060 4.407 4.350 -0.006 0.000 0.193 521 E C -0.833 175.709 176.600 -0.097 0.000 1.057 521 E CA -0.009 56.390 56.400 -0.002 0.000 0.866 521 E CB 0.082 29.783 29.700 0.002 0.000 0.916 521 E HN 0.662 nan 8.360 nan 0.000 0.500 522 Y N 0.840 120.897 120.300 -0.405 0.000 2.335 522 Y HA 0.164 4.710 4.550 -0.006 0.000 0.323 522 Y C 0.884 176.351 175.900 -0.722 0.000 1.224 522 Y CA -0.901 56.784 58.100 -0.692 0.000 1.241 522 Y CB 0.608 38.228 38.460 -1.399 0.000 1.235 522 Y HN -0.185 nan 8.280 nan 0.000 0.492 523 N N 2.123 120.589 118.700 -0.391 0.000 2.678 523 N HA 0.047 4.784 4.740 -0.006 0.000 0.231 523 N C -0.140 175.306 175.510 -0.106 0.000 1.038 523 N CA -0.321 52.606 53.050 -0.205 0.000 0.932 523 N CB -0.042 38.378 38.487 -0.111 0.000 1.176 523 N HN 0.723 nan 8.380 nan 0.000 0.511 524 W N 1.477 122.822 121.300 0.074 0.000 2.388 524 W HA -0.078 4.578 4.660 -0.006 0.000 0.294 524 W C 1.410 177.948 176.519 0.032 0.000 1.212 524 W CA -0.065 57.310 57.345 0.050 0.000 1.271 524 W CB 0.249 29.720 29.460 0.018 0.000 1.126 524 W HN 0.382 nan 8.180 nan 0.000 0.535 525 D N 0.040 120.580 120.400 0.233 0.000 2.172 525 D HA -0.158 4.479 4.640 -0.006 0.000 0.196 525 D C 0.382 176.751 176.300 0.115 0.000 0.999 525 D CA 1.273 55.356 54.000 0.138 0.000 0.856 525 D CB -0.668 40.185 40.800 0.089 0.000 0.934 525 D HN 0.425 nan 8.370 nan 0.000 0.453 526 N N 0.000 118.761 118.700 0.101 0.000 1.763 526 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 526 N CA 0.000 53.095 53.050 0.075 0.000 0.885 526 N CB 0.000 38.507 38.487 0.034 0.000 1.341 526 N HN 0.000 nan 8.380 nan 0.000 0.667