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 3n50_1_D DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGMPHNNQEI ILKRAADIAE DATA SEQUENCE ALYS 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.545 177.584 -0.065 0.000 1.274 252 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 252 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 253 T N 1.043 115.563 114.554 -0.056 0.000 2.913 253 T HA 0.658 5.008 4.350 0.000 0.000 0.297 253 T C -2.418 172.180 174.700 -0.169 0.000 1.029 253 T CA -1.361 60.653 62.100 -0.143 0.000 1.104 253 T CB 0.550 69.411 68.868 -0.012 0.000 0.964 253 T HN 0.335 nan 8.240 nan 0.000 0.532 254 P HA 0.410 nan 4.420 nan 0.000 0.271 254 P C -0.454 176.835 177.300 -0.018 0.000 1.218 254 P CA -0.632 62.401 63.100 -0.112 0.000 0.780 254 P CB 0.219 31.855 31.700 -0.106 0.000 0.901 255 C N 0.915 120.246 119.300 0.051 0.000 3.173 255 C HA 0.676 5.136 4.460 0.000 0.000 0.310 255 C C -0.710 174.369 174.990 0.149 0.000 1.306 255 C CA -1.040 58.024 59.018 0.077 0.000 1.426 255 C CB 0.443 28.190 27.740 0.011 0.000 1.800 255 C HN 0.434 nan 8.230 nan 0.000 0.470 256 I N 2.551 123.196 120.570 0.125 0.000 2.328 256 I HA 0.306 4.476 4.170 0.000 0.000 0.287 256 I C 0.597 176.759 176.117 0.075 0.000 1.012 256 I CA -0.132 61.250 61.300 0.137 0.000 1.195 256 I CB 1.467 39.511 38.000 0.074 0.000 1.350 256 I HN 0.766 nan 8.210 nan 0.000 0.464 257 K N 4.308 124.752 120.400 0.073 0.000 2.128 257 K HA 0.344 4.664 4.320 0.000 0.000 0.202 257 K C 0.313 176.938 176.600 0.041 0.000 1.050 257 K CA 0.563 56.874 56.287 0.040 0.000 0.966 257 K CB 0.349 32.864 32.500 0.024 0.000 0.759 257 K HN 0.717 nan 8.250 nan 0.000 0.454 258 A N -0.183 122.673 122.820 0.060 0.000 2.606 258 A HA 0.690 5.010 4.320 0.000 0.000 0.293 258 A C -1.557 176.065 177.584 0.063 0.000 1.082 258 A CA -0.693 51.374 52.037 0.050 0.000 0.685 258 A CB 1.148 20.172 19.000 0.040 0.000 1.284 258 A HN 0.058 nan 8.150 nan 0.000 0.408 259 I N 0.921 121.526 120.570 0.059 0.000 2.478 259 I HA 0.504 4.674 4.170 0.000 0.000 0.287 259 I C -0.291 175.878 176.117 0.086 0.000 1.042 259 I CA -0.304 61.045 61.300 0.081 0.000 1.067 259 I CB 2.181 40.244 38.000 0.106 0.000 1.233 259 I HN 0.468 nan 8.210 nan 0.000 0.431 260 S N 6.895 122.648 115.700 0.087 0.000 2.647 260 S HA 0.599 5.069 4.470 0.000 0.000 0.300 260 S C -2.561 172.091 174.600 0.086 0.000 1.129 260 S CA -1.215 57.027 58.200 0.070 0.000 1.029 260 S CB 1.824 65.051 63.200 0.044 0.000 1.007 260 S HN 0.232 nan 8.310 nan 0.000 0.484 261 P HA 0.219 nan 4.420 nan 0.000 0.274 261 P C -0.106 177.252 177.300 0.097 0.000 1.260 261 P CA -0.377 62.754 63.100 0.050 0.000 0.793 261 P CB 0.429 32.134 31.700 0.008 0.000 1.048 262 S N -2.490 113.182 115.700 -0.047 0.000 2.601 262 S HA 0.270 4.740 4.470 0.000 0.000 0.244 262 S C 0.047 174.272 174.600 -0.624 0.000 1.001 262 S CA -0.274 57.855 58.200 -0.118 0.000 0.984 262 S CB -0.452 62.696 63.200 -0.087 0.000 0.842 262 S HN 0.589 nan 8.310 nan 0.000 0.474 263 E N -0.384 119.344 120.200 -0.787 0.000 2.363 263 E HA 0.599 4.949 4.350 0.000 0.000 0.281 263 E C -0.922 175.206 176.600 -0.786 0.000 0.953 263 E CA -0.745 55.058 56.400 -0.994 0.000 0.778 263 E CB 1.437 30.809 29.700 -0.548 0.000 1.220 263 E HN 0.328 nan 8.360 nan 0.000 0.431 264 G N 2.015 110.368 108.800 -0.746 0.000 2.649 264 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 264 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 264 G C -1.795 172.977 174.900 -0.212 0.000 1.426 264 G CA -0.958 43.960 45.100 -0.304 0.000 0.794 264 G HN 0.444 nan 8.290 nan 0.000 0.483 265 W N 0.053 121.430 121.300 0.128 0.000 2.215 265 W HA 0.376 5.036 4.660 0.000 0.000 0.342 265 W C 1.988 178.667 176.519 0.267 0.000 1.237 265 W CA 0.068 57.477 57.345 0.107 0.000 1.283 265 W CB 1.298 30.739 29.460 -0.032 0.000 1.131 265 W HN 0.688 nan 8.180 nan 0.000 0.606 266 T N -3.647 111.184 114.554 0.462 0.000 2.915 266 T HA -0.239 4.111 4.350 0.000 0.000 0.269 266 T C 1.670 176.458 174.700 0.146 0.000 1.071 266 T CA 1.674 63.916 62.100 0.238 0.000 1.132 266 T CB -0.906 68.012 68.868 0.083 0.000 0.878 266 T HN 0.610 nan 8.240 nan 0.000 0.479 267 T N -0.866 113.792 114.554 0.174 0.000 2.977 267 T HA 0.317 4.667 4.350 0.000 0.000 0.271 267 T C 1.529 176.324 174.700 0.159 0.000 1.105 267 T CA 0.655 62.828 62.100 0.122 0.000 1.116 267 T CB -1.254 67.689 68.868 0.125 0.000 0.878 267 T HN 1.248 nan 8.240 nan 0.000 0.509 268 G N 0.143 109.088 108.800 0.241 0.000 2.693 268 G HA2 0.292 4.252 3.960 0.000 0.000 0.226 268 G HA3 0.292 4.252 3.960 0.000 0.000 0.226 268 G C 0.757 175.767 174.900 0.184 0.000 1.354 268 G CA 0.181 45.394 45.100 0.189 0.000 0.873 268 G HN 1.711 nan 8.290 nan 0.000 0.562 269 G N -1.970 106.887 108.800 0.095 0.000 2.195 269 G HA2 0.247 4.207 3.960 0.000 0.000 0.246 269 G HA3 0.247 4.207 3.960 0.000 0.000 0.246 269 G C 1.126 176.087 174.900 0.101 0.000 0.984 269 G CA 1.291 46.445 45.100 0.091 0.000 0.633 269 G HN 2.615 nan 8.290 nan 0.000 0.525 270 A N 0.245 123.136 122.820 0.119 0.000 2.407 270 A HA 0.642 4.962 4.320 0.000 0.000 0.248 270 A C 0.643 178.258 177.584 0.052 0.000 1.082 270 A CA 1.215 53.322 52.037 0.118 0.000 0.785 270 A CB 0.372 19.457 19.000 0.142 0.000 1.020 270 A HN 0.762 nan 8.150 nan 0.000 0.489 271 T N 1.771 116.364 114.554 0.065 0.000 2.767 271 T HA 0.506 4.856 4.350 0.000 0.000 0.288 271 T C -0.421 174.312 174.700 0.056 0.000 0.963 271 T CA -0.190 61.938 62.100 0.047 0.000 1.019 271 T CB 0.805 69.703 68.868 0.050 0.000 0.923 271 T HN 0.444 nan 8.240 nan 0.000 0.468 272 V N 4.189 124.132 119.914 0.049 0.000 2.735 272 V HA 0.523 4.643 4.120 0.000 0.000 0.310 272 V C -0.657 175.475 176.094 0.064 0.000 1.061 272 V CA -0.894 61.451 62.300 0.076 0.000 0.913 272 V CB 2.199 34.079 31.823 0.094 0.000 1.005 272 V HN 0.712 nan 8.190 nan 0.000 0.428 273 I N 4.988 125.600 120.570 0.069 0.000 2.359 273 I HA 0.438 4.608 4.170 0.000 0.000 0.294 273 I C -0.345 175.808 176.117 0.061 0.000 0.987 273 I CA -0.138 61.197 61.300 0.059 0.000 1.225 273 I CB 1.458 39.496 38.000 0.063 0.000 1.366 273 I HN 0.307 nan 8.210 nan 0.000 0.466 274 I N 7.864 128.457 120.570 0.039 0.000 2.339 274 I HA 0.383 4.553 4.170 0.000 0.000 0.290 274 I C -0.141 176.097 176.117 0.202 0.000 0.994 274 I CA -0.365 60.962 61.300 0.045 0.000 1.191 274 I CB 0.927 38.858 38.000 -0.115 0.000 1.343 274 I HN 0.351 nan 8.210 nan 0.000 0.458 275 I N 5.227 125.927 120.570 0.218 0.000 2.377 275 I HA 0.772 4.942 4.170 0.000 0.000 0.293 275 I C 0.671 176.923 176.117 0.226 0.000 0.987 275 I CA -0.047 61.400 61.300 0.244 0.000 1.185 275 I CB 1.986 40.059 38.000 0.121 0.000 1.341 275 I HN 0.778 nan 8.210 nan 0.000 0.455 276 G N 4.541 113.369 108.800 0.047 0.000 2.435 276 G HA2 0.263 4.223 3.960 0.000 0.000 0.228 276 G HA3 0.263 4.223 3.960 0.000 0.000 0.228 276 G C -2.112 172.437 174.900 -0.584 0.000 1.198 276 G CA -0.471 44.504 45.100 -0.209 0.000 0.948 276 G HN 0.408 nan 8.290 nan 0.000 0.487 277 D N 0.488 120.450 120.400 -0.730 0.000 2.527 277 D HA 0.491 5.131 4.640 0.000 0.000 0.233 277 D C -0.160 175.682 176.300 -0.765 0.000 1.063 277 D CA -0.423 53.169 54.000 -0.679 0.000 0.880 277 D CB 1.664 42.306 40.800 -0.263 0.000 1.457 277 D HN 0.394 nan 8.370 nan 0.000 0.475 278 N N 0.019 118.353 118.700 -0.610 0.000 2.829 278 N HA -0.172 4.569 4.740 0.000 0.000 0.250 278 N C -0.446 175.047 175.510 -0.028 0.000 1.090 278 N CA 0.491 53.384 53.050 -0.262 0.000 0.781 278 N CB -1.379 37.012 38.487 -0.159 0.000 1.124 278 N HN 0.254 nan 8.380 nan 0.000 0.559 279 F N 1.083 120.924 119.950 -0.183 0.000 2.440 279 F HA 0.539 5.066 4.527 0.000 0.000 0.323 279 F C 1.288 177.029 175.800 -0.098 0.000 1.192 279 F CA -0.511 57.336 58.000 -0.255 0.000 1.252 279 F CB 0.067 38.929 39.000 -0.230 0.000 1.214 279 F HN 0.066 nan 8.300 nan 0.000 0.578 280 F N -2.367 117.614 119.950 0.051 0.000 2.831 280 F HA 0.441 4.968 4.527 0.000 0.000 0.318 280 F C -1.269 174.518 175.800 -0.022 0.000 1.174 280 F CA -1.777 56.205 58.000 -0.030 0.000 0.918 280 F CB 0.399 39.328 39.000 -0.119 0.000 1.364 280 F HN 0.221 nan 8.300 nan 0.000 0.475 281 D N 0.085 120.660 120.400 0.292 0.000 2.390 281 D HA 0.437 5.077 4.640 0.000 0.000 0.249 281 D C 0.979 177.457 176.300 0.296 0.000 1.144 281 D CA 2.109 56.231 54.000 0.203 0.000 0.880 281 D CB 0.970 41.871 40.800 0.168 0.000 1.182 281 D HN 1.176 nan 8.370 nan 0.000 0.451 282 G N 2.386 111.328 108.800 0.236 0.000 2.157 282 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 282 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 282 G C 0.217 175.385 174.900 0.445 0.000 0.979 282 G CA 0.139 45.473 45.100 0.390 0.000 0.650 282 G HN 0.538 nan 8.290 nan 0.000 0.529 283 L N 0.454 121.729 121.223 0.087 0.000 2.464 283 L HA 0.678 5.018 4.340 0.000 0.000 0.264 283 L C 0.468 177.337 176.870 -0.002 0.000 1.199 283 L CA 0.339 55.123 54.840 -0.095 0.000 0.818 283 L CB 0.744 42.388 42.059 -0.691 0.000 1.102 283 L HN 0.393 nan 8.230 nan 0.000 0.473 284 Q N 1.615 121.391 119.800 -0.039 0.000 2.397 284 Q HA 0.599 4.939 4.340 0.000 0.000 0.275 284 Q C -1.531 174.390 176.000 -0.131 0.000 1.090 284 Q CA -0.966 54.768 55.803 -0.116 0.000 0.809 284 Q CB 2.528 31.121 28.738 -0.241 0.000 1.362 284 Q HN 0.439 nan 8.270 nan 0.000 0.431 285 V N 1.632 121.469 119.914 -0.128 0.000 2.547 285 V HA 0.436 4.556 4.120 0.000 0.000 0.299 285 V C -0.513 175.515 176.094 -0.109 0.000 1.040 285 V CA -0.705 61.506 62.300 -0.149 0.000 0.913 285 V CB 1.837 33.574 31.823 -0.143 0.000 0.992 285 V HN 0.518 nan 8.190 nan 0.000 0.449 286 V N 4.653 124.462 119.914 -0.175 0.000 2.357 286 V HA 0.427 4.547 4.120 0.000 0.000 0.284 286 V C -0.696 175.285 176.094 -0.189 0.000 1.018 286 V CA -0.389 61.848 62.300 -0.105 0.000 0.841 286 V CB 1.089 32.861 31.823 -0.084 0.000 0.991 286 V HN 0.661 nan 8.190 nan 0.000 0.437 287 F N 4.502 124.421 119.950 -0.051 0.000 2.335 287 F HA 0.605 5.132 4.527 0.000 0.000 0.365 287 F C 1.370 177.192 175.800 0.036 0.000 1.122 287 F CA 0.905 58.900 58.000 -0.008 0.000 1.151 287 F CB 0.939 39.938 39.000 -0.002 0.000 1.282 287 F HN 0.794 nan 8.300 nan 0.000 0.513 288 G N 2.682 111.561 108.800 0.130 0.000 3.581 288 G HA2 -0.430 3.530 3.960 0.000 0.000 0.336 288 G HA3 -0.430 3.530 3.960 0.000 0.000 0.336 288 G C 1.134 176.065 174.900 0.051 0.000 1.259 288 G CA 0.915 46.073 45.100 0.096 0.000 1.001 288 G HN 0.671 nan 8.290 nan 0.000 0.662 289 T N -1.097 113.491 114.554 0.055 0.000 3.003 289 T HA 0.592 4.942 4.350 0.000 0.000 0.261 289 T C 0.965 175.676 174.700 0.019 0.000 1.003 289 T CA 0.672 62.786 62.100 0.023 0.000 0.917 289 T CB 0.247 69.126 68.868 0.018 0.000 1.084 289 T HN 0.489 nan 8.240 nan 0.000 0.522 290 M N 2.302 121.935 119.600 0.054 0.000 2.063 290 M HA 0.458 4.938 4.480 0.000 0.000 0.348 290 M C -1.001 175.321 176.300 0.038 0.000 1.180 290 M CA -0.718 54.607 55.300 0.042 0.000 1.059 290 M CB 1.071 33.708 32.600 0.062 0.000 1.544 290 M HN -0.000 nan 8.290 nan 0.000 0.447 291 L N 4.501 125.695 121.223 -0.049 0.000 2.426 291 L HA 0.460 4.800 4.340 0.000 0.000 0.271 291 L C 0.019 176.804 176.870 -0.143 0.000 1.169 291 L CA 0.048 54.810 54.840 -0.129 0.000 0.836 291 L CB 0.977 42.883 42.059 -0.256 0.000 1.112 291 L HN 0.577 nan 8.230 nan 0.000 0.465 292 V N -0.899 118.938 119.914 -0.128 0.000 3.078 292 V HA 0.572 4.692 4.120 0.000 0.000 0.311 292 V C -0.716 175.298 176.094 -0.132 0.000 1.138 292 V CA -1.089 61.161 62.300 -0.084 0.000 1.007 292 V CB 1.843 33.699 31.823 0.054 0.000 1.045 292 V HN 0.620 nan 8.190 nan 0.000 0.432 293 W N 1.192 122.505 121.300 0.021 0.000 2.141 293 W HA 0.717 5.377 4.660 0.000 0.000 0.354 293 W C 0.500 177.014 176.519 -0.008 0.000 1.297 293 W CA 0.410 57.761 57.345 0.010 0.000 1.380 293 W CB 1.858 31.326 29.460 0.014 0.000 1.168 293 W HN 0.989 nan 8.180 nan 0.000 0.639 294 S N -0.198 115.634 115.700 0.220 0.000 2.570 294 S HA 0.480 4.950 4.470 0.000 0.000 0.286 294 S C -1.082 173.557 174.600 0.066 0.000 1.099 294 S CA -0.974 57.271 58.200 0.074 0.000 0.913 294 S CB 2.650 65.818 63.200 -0.054 0.000 1.085 294 S HN 0.420 nan 8.310 nan 0.000 0.480 295 E N 0.800 121.019 120.200 0.032 0.000 2.175 295 E HA 0.360 4.710 4.350 0.000 0.000 0.278 295 E C -1.150 175.457 176.600 0.011 0.000 0.969 295 E CA -0.802 55.614 56.400 0.028 0.000 0.796 295 E CB 1.544 31.262 29.700 0.030 0.000 1.104 295 E HN 0.525 nan 8.360 nan 0.000 0.395 296 L N 5.379 126.615 121.223 0.021 0.000 2.342 296 L HA 0.202 4.542 4.340 0.000 0.000 0.285 296 L C 0.129 177.027 176.870 0.048 0.000 1.095 296 L CA 0.659 55.517 54.840 0.030 0.000 0.843 296 L CB -0.016 42.069 42.059 0.043 0.000 1.201 296 L HN 0.703 nan 8.230 nan 0.000 0.445 297 I N 2.229 122.836 120.570 0.060 0.000 2.260 297 I HA 0.027 4.197 4.170 0.000 0.000 0.237 297 I C 0.900 177.062 176.117 0.076 0.000 1.075 297 I CA 1.154 62.492 61.300 0.064 0.000 1.376 297 I CB -0.172 37.869 38.000 0.068 0.000 1.107 297 I HN 0.757 nan 8.210 nan 0.000 0.420 298 T N -3.337 111.279 114.554 0.104 0.000 2.841 298 T HA 0.349 4.699 4.350 0.000 0.000 0.296 298 T C -2.475 172.294 174.700 0.116 0.000 1.166 298 T CA -1.665 60.498 62.100 0.106 0.000 1.007 298 T CB 1.552 70.492 68.868 0.120 0.000 1.253 298 T HN -0.267 nan 8.240 nan 0.000 0.511 299 P HA 0.006 nan 4.420 nan 0.000 0.229 299 P C 0.692 177.762 177.300 -0.384 0.000 1.150 299 P CA 0.973 64.012 63.100 -0.102 0.000 0.765 299 P CB -0.133 31.456 31.700 -0.185 0.000 0.783 300 H N -2.593 116.439 119.070 -0.063 0.000 2.893 300 H HA 0.554 5.110 4.556 0.000 0.000 0.270 300 H C 0.310 175.668 175.328 0.050 0.000 1.095 300 H CA -0.008 55.917 56.048 -0.204 0.000 1.186 300 H CB 1.057 30.734 29.762 -0.141 0.000 1.562 300 H HN -0.007 nan 8.280 nan 0.000 0.536 301 A N 1.908 124.938 122.820 0.350 0.000 2.437 301 A HA 0.551 4.872 4.320 0.000 0.000 0.293 301 A C -0.339 177.393 177.584 0.247 0.000 1.038 301 A CA -0.689 51.549 52.037 0.334 0.000 0.708 301 A CB 1.257 20.365 19.000 0.181 0.000 1.251 301 A HN 0.290 nan 8.150 nan 0.000 0.409 302 I N -0.767 119.865 120.570 0.102 0.000 2.846 302 I HA 0.850 5.020 4.170 0.000 0.000 0.307 302 I C -0.348 175.748 176.117 -0.035 0.000 1.053 302 I CA -1.084 60.184 61.300 -0.053 0.000 1.050 302 I CB 2.089 39.918 38.000 -0.286 0.000 1.239 302 I HN 0.733 nan 8.210 nan 0.000 0.439 303 R N 3.281 123.770 120.500 -0.017 0.000 2.711 303 R HA 0.839 5.180 4.340 0.000 0.000 0.284 303 R C -1.337 174.971 176.300 0.012 0.000 0.968 303 R CA -0.532 55.573 56.100 0.009 0.000 0.924 303 R CB 2.184 32.500 30.300 0.026 0.000 1.162 303 R HN 0.775 nan 8.270 nan 0.000 0.465 304 V N -0.294 119.637 119.914 0.029 0.000 3.167 304 V HA 0.548 4.668 4.120 0.000 0.000 0.310 304 V C -1.442 174.662 176.094 0.016 0.000 1.207 304 V CA -1.125 61.201 62.300 0.044 0.000 1.059 304 V CB 2.312 34.193 31.823 0.096 0.000 1.079 304 V HN 0.646 nan 8.190 nan 0.000 0.446 305 Q N 1.913 121.709 119.800 -0.007 0.000 2.348 305 Q HA 0.392 4.732 4.340 0.000 0.000 0.265 305 Q C -0.168 175.722 176.000 -0.184 0.000 0.998 305 Q CA -0.192 55.581 55.803 -0.051 0.000 0.831 305 Q CB 1.642 30.377 28.738 -0.004 0.000 1.251 305 Q HN 1.116 nan 8.270 nan 0.000 0.456 306 T N 1.107 115.475 114.554 -0.310 0.000 2.831 306 T HA 0.200 4.550 4.350 0.000 0.000 0.291 306 T C -2.060 172.432 174.700 -0.347 0.000 0.981 306 T CA -1.004 60.701 62.100 -0.658 0.000 1.174 306 T CB 0.129 68.622 68.868 -0.625 0.000 0.929 306 T HN 0.250 nan 8.240 nan 0.000 0.532 307 P HA 0.332 nan 4.420 nan 0.000 0.274 307 P C -2.731 174.524 177.300 -0.076 0.000 1.237 307 P CA -1.891 61.118 63.100 -0.151 0.000 0.793 307 P CB -0.320 31.306 31.700 -0.123 0.000 0.977 308 P HA 0.346 nan 4.420 nan 0.000 0.274 308 P C -0.403 176.785 177.300 -0.187 0.000 1.231 308 P CA -0.019 63.044 63.100 -0.061 0.000 0.790 308 P CB 0.594 32.284 31.700 -0.017 0.000 0.951 309 R N 1.012 121.310 120.500 -0.338 0.000 2.515 309 R HA 0.202 4.542 4.340 0.000 0.000 0.291 309 R C 1.003 177.134 176.300 -0.281 0.000 1.046 309 R CA -0.468 55.373 56.100 -0.432 0.000 0.914 309 R CB 0.573 30.292 30.300 -0.970 0.000 1.191 309 R HN 0.658 nan 8.270 nan 0.000 0.435 310 H N 3.340 122.317 119.070 -0.155 0.000 2.546 310 H HA 0.124 4.680 4.556 0.000 0.000 0.277 310 H C 0.330 175.616 175.328 -0.070 0.000 1.004 310 H CA 0.718 56.711 56.048 -0.092 0.000 1.231 310 H CB -0.073 29.651 29.762 -0.063 0.000 1.382 310 H HN 0.364 nan 8.280 nan 0.000 0.580 311 I N -1.520 118.758 120.570 -0.487 0.000 2.545 311 I HA 0.517 4.687 4.170 0.000 0.000 0.292 311 I C -2.881 173.139 176.117 -0.161 0.000 1.040 311 I CA -2.993 58.138 61.300 -0.281 0.000 1.068 311 I CB 2.373 40.171 38.000 -0.337 0.000 1.251 311 I HN -0.203 nan 8.210 nan 0.000 0.424 312 P HA 0.548 nan 4.420 nan 0.000 0.274 312 P C 0.176 177.517 177.300 0.069 0.000 1.246 312 P CA 0.203 63.341 63.100 0.064 0.000 0.795 312 P CB 0.960 32.701 31.700 0.069 0.000 1.006 313 G N -1.274 107.599 108.800 0.122 0.000 2.334 313 G HA2 0.108 4.068 3.960 0.000 0.000 0.315 313 G HA3 0.108 4.068 3.960 0.000 0.000 0.315 313 G C -1.247 173.729 174.900 0.127 0.000 1.284 313 G CA -0.699 44.454 45.100 0.087 0.000 0.985 313 G HN 0.415 nan 8.290 nan 0.000 0.504 314 V N -0.064 119.900 119.914 0.084 0.000 2.732 314 V HA 0.668 4.788 4.120 0.000 0.000 0.297 314 V C 1.072 177.254 176.094 0.146 0.000 1.060 314 V CA 0.174 62.527 62.300 0.090 0.000 1.038 314 V CB 0.864 32.713 31.823 0.043 0.000 1.003 314 V HN 1.906 nan 8.190 nan 0.000 0.481 315 V N 0.761 120.789 119.914 0.191 0.000 2.925 315 V HA 0.642 4.762 4.120 0.000 0.000 0.311 315 V C -0.638 175.531 176.094 0.125 0.000 1.104 315 V CA -0.834 61.583 62.300 0.194 0.000 0.954 315 V CB 2.120 34.145 31.823 0.337 0.000 1.022 315 V HN 0.871 nan 8.190 nan 0.000 0.427 316 E N 2.369 122.609 120.200 0.066 0.000 2.089 316 E HA 0.455 4.805 4.350 0.000 0.000 0.284 316 E C -0.818 175.748 176.600 -0.056 0.000 1.023 316 E CA -0.563 55.844 56.400 0.012 0.000 0.819 316 E CB 1.936 31.640 29.700 0.007 0.000 1.076 316 E HN 0.653 nan 8.360 nan 0.000 0.396 317 V N 4.236 124.075 119.914 -0.125 0.000 2.455 317 V HA 0.137 4.257 4.120 0.000 0.000 0.273 317 V C 0.628 176.610 176.094 -0.186 0.000 1.045 317 V CA 0.006 62.128 62.300 -0.296 0.000 0.976 317 V CB 0.595 32.163 31.823 -0.425 0.000 0.993 317 V HN 0.779 nan 8.190 nan 0.000 0.475 318 T N 3.447 117.893 114.554 -0.180 0.000 2.858 318 T HA 0.820 5.170 4.350 0.000 0.000 0.285 318 T C -0.581 174.066 174.700 -0.087 0.000 1.052 318 T CA -0.905 61.143 62.100 -0.085 0.000 1.009 318 T CB 1.645 70.491 68.868 -0.037 0.000 1.241 318 T HN 0.266 nan 8.240 nan 0.000 0.542 319 L N 0.323 121.556 121.223 0.017 0.000 2.271 319 L HA 0.888 5.228 4.340 0.000 0.000 0.265 319 L C -0.043 176.923 176.870 0.159 0.000 1.013 319 L CA -1.132 53.736 54.840 0.047 0.000 0.820 319 L CB 1.890 43.986 42.059 0.062 0.000 1.352 319 L HN 0.890 nan 8.230 nan 0.000 0.443 320 S N -0.284 115.540 115.700 0.206 0.000 2.560 320 S HA 0.499 4.969 4.470 0.000 0.000 0.283 320 S C -2.183 172.617 174.600 0.333 0.000 1.141 320 S CA -0.470 57.851 58.200 0.201 0.000 0.902 320 S CB 1.168 64.371 63.200 0.005 0.000 1.104 320 S HN 0.451 nan 8.310 nan 0.000 0.454 321 Y N 4.279 124.736 120.300 0.260 0.000 2.386 321 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 321 Y C -0.252 175.749 175.900 0.168 0.000 1.002 321 Y CA -0.787 57.485 58.100 0.288 0.000 1.068 321 Y CB 1.045 39.841 38.460 0.560 0.000 1.203 321 Y HN 0.784 nan 8.280 nan 0.000 0.443 322 K N 4.217 124.397 120.400 -0.367 0.000 3.451 322 K HA -0.234 4.086 4.320 0.000 0.000 0.273 322 K C 0.374 176.899 176.600 -0.125 0.000 0.944 322 K CA 1.317 57.428 56.287 -0.292 0.000 0.734 322 K CB -2.071 30.208 32.500 -0.368 0.000 1.437 322 K HN 0.964 nan 8.250 nan 0.000 0.454 323 S N -2.631 113.010 115.700 -0.099 0.000 3.270 323 S HA -0.267 4.204 4.470 0.000 0.000 0.293 323 S C 0.340 174.879 174.600 -0.101 0.000 1.278 323 S CA 1.837 59.983 58.200 -0.089 0.000 1.038 323 S CB -0.870 62.284 63.200 -0.076 0.000 1.218 323 S HN 0.691 nan 8.310 nan 0.000 0.659 324 K N 1.433 121.763 120.400 -0.116 0.000 2.235 324 K HA 0.435 4.755 4.320 0.000 0.000 0.266 324 K C -0.203 176.146 176.600 -0.419 0.000 0.980 324 K CA -0.568 55.576 56.287 -0.239 0.000 0.849 324 K CB 0.956 33.311 32.500 -0.241 0.000 1.098 324 K HN 0.301 nan 8.250 nan 0.000 0.445 325 Q N 3.470 123.031 119.800 -0.398 0.000 2.259 325 Q HA 0.293 4.633 4.340 0.000 0.000 0.249 325 Q C -1.356 174.337 176.000 -0.512 0.000 0.914 325 Q CA -0.462 55.142 55.803 -0.331 0.000 0.904 325 Q CB 0.622 29.265 28.738 -0.158 0.000 1.213 325 Q HN 0.500 nan 8.270 nan 0.000 0.428 326 F N 0.353 120.315 119.950 0.020 0.000 2.577 326 F HA 0.335 4.862 4.527 0.000 0.000 0.318 326 F C 0.377 176.182 175.800 0.008 0.000 1.065 326 F CA -0.750 57.267 58.000 0.028 0.000 0.929 326 F CB 1.662 40.693 39.000 0.052 0.000 1.237 326 F HN 0.787 nan 8.300 nan 0.000 0.468 327 C N 0.738 120.170 119.300 0.221 0.000 4.465 327 C HA -0.199 4.261 4.460 0.000 0.000 0.274 327 C C 2.306 177.333 174.990 0.061 0.000 1.337 327 C CA 0.157 59.245 59.018 0.117 0.000 1.822 327 C CB -2.284 25.514 27.740 0.097 0.000 1.357 327 C HN 1.006 nan 8.230 nan 0.000 0.753 328 K N 1.064 121.493 120.400 0.048 0.000 2.209 328 K HA -0.105 4.215 4.320 0.000 0.000 0.204 328 K C 1.979 178.590 176.600 0.019 0.000 1.048 328 K CA 1.861 58.158 56.287 0.018 0.000 0.940 328 K CB -0.314 32.187 32.500 0.001 0.000 0.729 328 K HN 0.764 nan 8.250 nan 0.000 0.451 329 G N -0.205 108.613 108.800 0.029 0.000 2.453 329 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 329 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 329 G C 0.569 175.484 174.900 0.024 0.000 1.147 329 G CA 0.504 45.619 45.100 0.025 0.000 0.802 329 G HN 0.294 nan 8.290 nan 0.000 0.535 330 A N 1.093 123.931 122.820 0.031 0.000 3.218 330 A HA 0.692 5.012 4.320 0.000 0.000 0.321 330 A C -2.634 174.964 177.584 0.023 0.000 1.012 330 A CA -1.106 50.947 52.037 0.026 0.000 0.948 330 A CB 0.648 19.665 19.000 0.029 0.000 1.050 330 A HN 0.157 nan 8.150 nan 0.000 0.492 331 P HA 0.369 nan 4.420 nan 0.000 0.275 331 P C 0.739 178.037 177.300 -0.003 0.000 1.228 331 P CA 0.205 63.306 63.100 0.001 0.000 0.786 331 P CB 1.105 32.803 31.700 -0.003 0.000 0.927 332 G N 2.185 110.974 108.800 -0.019 0.000 2.580 332 G HA2 0.473 4.433 3.960 0.000 0.000 0.278 332 G HA3 0.473 4.433 3.960 0.000 0.000 0.278 332 G C -0.623 174.272 174.900 -0.008 0.000 1.212 332 G CA -0.623 44.469 45.100 -0.013 0.000 0.939 332 G HN 0.403 nan 8.290 nan 0.000 0.513 333 R N -0.954 119.557 120.500 0.018 0.000 2.621 333 R HA 0.448 4.788 4.340 0.000 0.000 0.284 333 R C -1.927 174.432 176.300 0.100 0.000 0.998 333 R CA -0.612 55.515 56.100 0.045 0.000 0.895 333 R CB 2.476 32.788 30.300 0.021 0.000 1.195 333 R HN 0.477 nan 8.270 nan 0.000 0.450 334 F N 1.759 121.681 119.950 -0.047 0.000 2.588 334 F HA 0.557 5.084 4.527 0.000 0.000 0.310 334 F C -1.354 174.390 175.800 -0.094 0.000 1.082 334 F CA -0.774 57.188 58.000 -0.063 0.000 0.929 334 F CB 1.813 40.816 39.000 0.005 0.000 1.254 334 F HN 0.134 nan 8.300 nan 0.000 0.455 335 V N 5.270 124.692 119.914 -0.819 0.000 2.540 335 V HA 0.343 4.463 4.120 0.000 0.000 0.302 335 V C -1.217 174.522 176.094 -0.593 0.000 1.035 335 V CA -0.768 61.247 62.300 -0.475 0.000 0.873 335 V CB 1.541 33.160 31.823 -0.340 0.000 0.992 335 V HN 0.628 nan 8.190 nan 0.000 0.428 336 Y N 2.277 122.533 120.300 -0.074 0.000 2.320 336 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 336 Y C 0.907 176.791 175.900 -0.026 0.000 1.055 336 Y CA -0.161 57.942 58.100 0.005 0.000 1.143 336 Y CB 1.770 40.292 38.460 0.103 0.000 1.193 336 Y HN 0.609 nan 8.280 nan 0.000 0.477 337 T N 2.128 116.771 114.554 0.147 0.000 2.940 337 T HA 0.726 5.076 4.350 0.000 0.000 0.288 337 T C -0.325 174.569 174.700 0.324 0.000 1.033 337 T CA -0.893 61.298 62.100 0.152 0.000 1.033 337 T CB 1.443 70.318 68.868 0.011 0.000 1.079 337 T HN 0.714 nan 8.240 nan 0.000 0.496 338 A N 1.996 124.970 122.820 0.257 0.000 2.354 338 A HA 0.599 4.919 4.320 0.000 0.000 0.269 338 A C -0.074 177.635 177.584 0.208 0.000 1.109 338 A CA -0.551 51.602 52.037 0.194 0.000 0.800 338 A CB 0.002 19.062 19.000 0.100 0.000 1.045 338 A HN 0.862 nan 8.150 nan 0.000 0.489 339 L N 2.714 123.904 121.223 -0.056 0.000 2.281 339 L HA 0.170 4.510 4.340 0.000 0.000 0.285 339 L C 0.561 177.297 176.870 -0.224 0.000 1.074 339 L CA -0.556 53.993 54.840 -0.486 0.000 0.817 339 L CB 0.817 42.381 42.059 -0.825 0.000 1.168 339 L HN 1.064 nan 8.230 nan 0.000 0.434 340 N N 2.388 120.976 118.700 -0.187 0.000 2.622 340 N HA 0.045 4.785 4.740 0.000 0.000 0.213 340 N C -0.254 175.233 175.510 -0.039 0.000 1.037 340 N CA 0.089 53.109 53.050 -0.051 0.000 0.999 340 N CB 0.205 38.687 38.487 -0.007 0.000 1.342 340 N HN 0.335 nan 8.380 nan 0.000 0.465 341 E N 1.043 121.191 120.200 -0.088 0.000 2.202 341 E HA 0.475 4.825 4.350 0.000 0.000 0.272 341 E C -2.448 174.074 176.600 -0.130 0.000 0.951 341 E CA -1.987 54.353 56.400 -0.099 0.000 0.813 341 E CB 1.121 30.787 29.700 -0.057 0.000 1.151 341 E HN 0.148 nan 8.360 nan 0.000 0.398 342 P HA 0.107 nan 4.420 nan 0.000 0.271 342 P C -0.404 176.901 177.300 0.008 0.000 1.216 342 P CA -0.029 63.020 63.100 -0.086 0.000 0.776 342 P CB 0.614 32.165 31.700 -0.247 0.000 0.881 343 T N -1.392 113.236 114.554 0.124 0.000 2.901 343 T HA 0.472 4.822 4.350 0.000 0.000 0.293 343 T C 1.119 175.928 174.700 0.183 0.000 1.084 343 T CA -0.791 61.397 62.100 0.147 0.000 1.008 343 T CB 0.753 69.739 68.868 0.197 0.000 1.170 343 T HN 0.100 nan 8.240 nan 0.000 0.509 344 I N 0.474 121.149 120.570 0.175 0.000 2.142 344 I HA -0.140 4.030 4.170 0.000 0.000 0.240 344 I C 2.124 178.448 176.117 0.345 0.000 1.078 344 I CA 1.471 62.907 61.300 0.228 0.000 1.343 344 I CB -0.272 37.871 38.000 0.239 0.000 1.046 344 I HN 0.699 nan 8.210 nan 0.000 0.405 345 D N -0.132 120.452 120.400 0.307 0.000 2.182 345 D HA -0.228 4.412 4.640 0.000 0.000 0.201 345 D C 1.875 178.390 176.300 0.359 0.000 0.986 345 D CA 1.296 55.485 54.000 0.314 0.000 0.847 345 D CB -0.182 40.771 40.800 0.254 0.000 0.942 345 D HN 0.342 nan 8.370 nan 0.000 0.467 346 Y N 1.118 121.554 120.300 0.227 0.000 2.153 346 Y HA -0.005 4.545 4.550 0.000 0.000 0.289 346 Y C 2.371 178.353 175.900 0.138 0.000 1.127 346 Y CA 1.869 60.084 58.100 0.192 0.000 1.131 346 Y CB -0.664 37.860 38.460 0.106 0.000 0.995 346 Y HN -0.049 nan 8.280 nan 0.000 0.505 347 G N -0.500 108.309 108.800 0.014 0.000 2.469 347 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 347 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 347 G C 1.576 176.360 174.900 -0.193 0.000 1.136 347 G CA 1.142 46.147 45.100 -0.159 0.000 0.759 347 G HN 0.423 nan 8.290 nan 0.000 0.562 348 F N 0.530 120.459 119.950 -0.034 0.000 2.146 348 F HA 0.005 4.532 4.527 0.000 0.000 0.298 348 F C 2.895 178.670 175.800 -0.042 0.000 1.096 348 F CA 1.574 59.561 58.000 -0.021 0.000 1.275 348 F CB -0.388 38.622 39.000 0.016 0.000 1.008 348 F HN 0.187 nan 8.300 nan 0.000 0.480 349 Q N 0.286 120.171 119.800 0.141 0.000 2.061 349 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 349 Q C 2.405 178.368 176.000 -0.062 0.000 0.984 349 Q CA 1.816 57.654 55.803 0.058 0.000 0.846 349 Q CB -0.142 28.654 28.738 0.097 0.000 0.902 349 Q HN 0.156 nan 8.270 nan 0.000 0.421 350 R N 0.407 120.755 120.500 -0.252 0.000 2.094 350 R HA -0.126 4.214 4.340 0.000 0.000 0.239 350 R C 2.309 178.525 176.300 -0.140 0.000 1.137 350 R CA 1.700 57.621 56.100 -0.298 0.000 0.943 350 R CB -0.710 29.283 30.300 -0.511 0.000 0.850 350 R HN 0.384 nan 8.270 nan 0.000 0.433 351 L N -0.016 121.137 121.223 -0.117 0.000 2.083 351 L HA -0.202 4.138 4.340 0.000 0.000 0.209 351 L C 2.528 179.391 176.870 -0.011 0.000 1.083 351 L CA 1.596 56.395 54.840 -0.069 0.000 0.752 351 L CB -0.420 41.582 42.059 -0.095 0.000 0.899 351 L HN 0.348 nan 8.230 nan 0.000 0.433 352 Q N 0.351 120.165 119.800 0.023 0.000 2.170 352 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 352 Q C 2.112 178.122 176.000 0.016 0.000 0.976 352 Q CA 1.663 57.490 55.803 0.041 0.000 0.858 352 Q CB 0.026 28.801 28.738 0.062 0.000 0.907 352 Q HN 0.262 nan 8.270 nan 0.000 0.433 353 K N -0.858 119.540 120.400 -0.003 0.000 2.007 353 K HA -0.082 4.238 4.320 0.000 0.000 0.206 353 K C 1.821 178.414 176.600 -0.011 0.000 1.047 353 K CA 1.480 57.763 56.287 -0.006 0.000 0.937 353 K CB -0.025 32.467 32.500 -0.012 0.000 0.718 353 K HN 0.282 nan 8.250 nan 0.000 0.438 354 V N -0.523 119.378 119.914 -0.022 0.000 3.129 354 V HA 0.104 4.224 4.120 0.000 0.000 0.259 354 V C 0.891 176.973 176.094 -0.021 0.000 1.116 354 V CA 0.023 62.309 62.300 -0.023 0.000 1.127 354 V CB -0.283 31.522 31.823 -0.030 0.000 0.742 354 V HN 0.046 nan 8.190 nan 0.000 0.474 355 I N 2.663 123.224 120.570 -0.015 0.000 2.618 355 I HA 0.328 4.498 4.170 0.000 0.000 0.284 355 I C -1.881 174.225 176.117 -0.018 0.000 1.146 355 I CA -1.876 59.417 61.300 -0.011 0.000 1.425 355 I CB 0.465 38.469 38.000 0.007 0.000 1.383 355 I HN 0.245 nan 8.210 nan 0.000 0.562 356 P HA 0.282 nan 4.420 nan 0.000 0.272 356 P C -1.156 176.094 177.300 -0.083 0.000 1.223 356 P CA -0.338 62.717 63.100 -0.075 0.000 0.784 356 P CB 0.487 32.120 31.700 -0.112 0.000 0.923 357 R N 1.255 121.692 120.500 -0.104 0.000 2.480 357 R HA 0.391 4.731 4.340 0.000 0.000 0.306 357 R C -0.215 176.015 176.300 -0.116 0.000 0.958 357 R CA -0.664 55.400 56.100 -0.060 0.000 0.861 357 R CB 0.881 31.174 30.300 -0.013 0.000 1.171 357 R HN 0.620 nan 8.270 nan 0.000 0.445 358 H N 2.107 121.180 119.070 0.006 0.000 2.607 358 H HA 0.162 4.718 4.556 0.000 0.000 0.367 358 H C -1.993 173.338 175.328 0.004 0.000 1.181 358 H CA -1.187 54.864 56.048 0.005 0.000 1.402 358 H CB 0.377 30.142 29.762 0.006 0.000 1.474 358 H HN 0.288 nan 8.280 nan 0.000 0.596 359 P HA 0.083 nan 4.420 nan 0.000 0.268 359 P C 0.388 177.726 177.300 0.062 0.000 1.205 359 P CA 0.634 63.774 63.100 0.068 0.000 0.771 359 P CB 0.669 32.401 31.700 0.054 0.000 0.858 360 G N 1.199 110.023 108.800 0.041 0.000 2.198 360 G HA2 -0.183 3.778 3.960 0.000 0.000 0.257 360 G HA3 -0.183 3.778 3.960 0.000 0.000 0.257 360 G C -0.264 174.657 174.900 0.035 0.000 1.042 360 G CA -0.349 44.770 45.100 0.031 0.000 0.791 360 G HN 0.469 nan 8.290 nan 0.000 0.502 361 D N 0.387 120.814 120.400 0.044 0.000 2.348 361 D HA 0.542 5.182 4.640 0.000 0.000 0.249 361 D C -0.943 175.375 176.300 0.030 0.000 1.110 361 D CA -1.114 52.912 54.000 0.044 0.000 0.967 361 D CB 0.451 41.286 40.800 0.058 0.000 1.139 361 D HN 0.140 nan 8.370 nan 0.000 0.466 362 P HA 0.015 nan 4.420 nan 0.000 0.276 362 P C 0.592 177.905 177.300 0.022 0.000 1.264 362 P CA -0.123 62.990 63.100 0.022 0.000 0.815 362 P CB 0.675 32.388 31.700 0.022 0.000 1.121 363 E N -0.497 119.714 120.200 0.019 0.000 2.250 363 E HA -0.041 4.309 4.350 0.000 0.000 0.192 363 E C 0.529 177.141 176.600 0.021 0.000 0.986 363 E CA 0.174 56.585 56.400 0.017 0.000 0.849 363 E CB 0.296 30.005 29.700 0.015 0.000 0.797 363 E HN 0.180 nan 8.360 nan 0.000 0.482 364 R N 1.223 121.736 120.500 0.022 0.000 2.412 364 R HA 0.279 4.619 4.340 0.000 0.000 0.304 364 R C -0.965 175.352 176.300 0.029 0.000 1.066 364 R CA -0.440 55.676 56.100 0.026 0.000 0.923 364 R CB 0.573 30.887 30.300 0.023 0.000 1.156 364 R HN 0.019 nan 8.270 nan 0.000 0.513 365 L N 5.943 127.189 121.223 0.037 0.000 2.525 365 L HA 0.179 4.519 4.340 0.000 0.000 0.278 365 L C -1.817 175.080 176.870 0.045 0.000 1.218 365 L CA -1.569 53.298 54.840 0.045 0.000 0.878 365 L CB 0.290 42.382 42.059 0.055 0.000 1.127 365 L HN 0.417 nan 8.230 nan 0.000 0.492 366 P HA 0.064 nan 4.420 nan 0.000 0.269 366 P C -0.017 177.315 177.300 0.054 0.000 1.209 366 P CA -0.280 62.836 63.100 0.026 0.000 0.776 366 P CB 0.560 32.273 31.700 0.021 0.000 0.876 367 K N 1.571 121.985 120.400 0.024 0.000 2.211 367 K HA -0.193 4.128 4.320 0.000 0.000 0.204 367 K C 1.455 178.170 176.600 0.192 0.000 1.047 367 K CA 1.596 57.948 56.287 0.109 0.000 0.935 367 K CB -0.114 32.248 32.500 -0.231 0.000 0.728 367 K HN 0.559 nan 8.250 nan 0.000 0.452 368 E N 0.655 120.913 120.200 0.096 0.000 2.077 368 E HA -0.147 4.203 4.350 0.000 0.000 0.193 368 E C 2.019 178.669 176.600 0.084 0.000 0.989 368 E CA 1.269 57.721 56.400 0.087 0.000 0.800 368 E CB -0.160 29.570 29.700 0.048 0.000 0.746 368 E HN 0.036 nan 8.360 nan 0.000 0.452 369 V N 1.685 121.645 119.914 0.076 0.000 2.323 369 V HA -0.222 3.898 4.120 0.000 0.000 0.244 369 V C 2.344 178.484 176.094 0.078 0.000 1.041 369 V CA 1.353 63.694 62.300 0.068 0.000 1.025 369 V CB -0.614 31.245 31.823 0.061 0.000 0.656 369 V HN 0.224 nan 8.190 nan 0.000 0.451 370 L N -0.456 120.828 121.223 0.102 0.000 1.990 370 L HA -0.234 4.106 4.340 0.000 0.000 0.213 370 L C 2.526 179.430 176.870 0.056 0.000 1.072 370 L CA 1.773 56.668 54.840 0.091 0.000 0.755 370 L CB -0.752 41.396 42.059 0.148 0.000 0.889 370 L HN 0.278 nan 8.230 nan 0.000 0.432 371 L N -0.419 120.853 121.223 0.080 0.000 2.042 371 L HA -0.261 4.079 4.340 0.000 0.000 0.210 371 L C 2.797 179.684 176.870 0.028 0.000 1.076 371 L CA 1.414 56.275 54.840 0.035 0.000 0.749 371 L CB -0.515 41.589 42.059 0.075 0.000 0.893 371 L HN 0.285 nan 8.230 nan 0.000 0.432 372 K N 0.111 120.537 120.400 0.043 0.000 1.973 372 K HA -0.173 4.148 4.320 0.000 0.000 0.212 372 K C 2.312 178.932 176.600 0.034 0.000 1.047 372 K CA 1.407 57.715 56.287 0.035 0.000 0.937 372 K CB -0.030 32.492 32.500 0.037 0.000 0.721 372 K HN 0.216 nan 8.250 nan 0.000 0.440 373 R N 0.059 120.586 120.500 0.046 0.000 2.105 373 R HA -0.133 4.207 4.340 0.000 0.000 0.239 373 R C 2.344 178.662 176.300 0.031 0.000 1.135 373 R CA 1.124 57.256 56.100 0.054 0.000 0.967 373 R CB -0.405 29.938 30.300 0.072 0.000 0.861 373 R HN 0.253 nan 8.270 nan 0.000 0.442 374 A N 1.690 124.518 122.820 0.014 0.000 1.865 374 A HA -0.145 4.175 4.320 0.000 0.000 0.217 374 A C 2.471 180.053 177.584 -0.003 0.000 1.191 374 A CA 1.848 53.880 52.037 -0.007 0.000 0.623 374 A CB -0.716 18.263 19.000 -0.035 0.000 0.826 374 A HN 0.387 nan 8.150 nan 0.000 0.444 375 A N -0.048 122.772 122.820 -0.000 0.000 1.908 375 A HA -0.209 4.111 4.320 0.000 0.000 0.218 375 A C 1.763 179.356 177.584 0.014 0.000 1.181 375 A CA 2.022 54.060 52.037 0.002 0.000 0.627 375 A CB -0.739 18.263 19.000 0.003 0.000 0.818 375 A HN 0.483 nan 8.150 nan 0.000 0.445 376 D N 0.207 120.620 120.400 0.023 0.000 2.106 376 D HA -0.175 4.465 4.640 0.000 0.000 0.191 376 D C 1.908 178.227 176.300 0.033 0.000 0.997 376 D CA 1.501 55.520 54.000 0.032 0.000 0.834 376 D CB -0.446 40.380 40.800 0.043 0.000 0.956 376 D HN 0.482 nan 8.370 nan 0.000 0.448 377 L N 0.190 121.429 121.223 0.027 0.000 2.109 377 L HA -0.100 4.240 4.340 0.000 0.000 0.207 377 L C 2.507 179.393 176.870 0.026 0.000 1.086 377 L CA 0.432 55.286 54.840 0.024 0.000 0.760 377 L CB -0.304 41.763 42.059 0.013 0.000 0.910 377 L HN -0.060 nan 8.230 nan 0.000 0.437 378 V N -0.207 119.719 119.914 0.020 0.000 2.515 378 V HA -0.228 3.892 4.120 0.000 0.000 0.250 378 V C 2.296 178.420 176.094 0.050 0.000 1.058 378 V CA 1.570 63.884 62.300 0.024 0.000 1.064 378 V CB -0.502 31.322 31.823 0.003 0.000 0.675 378 V HN 0.450 nan 8.190 nan 0.000 0.461 379 E N 0.657 120.887 120.200 0.050 0.000 2.028 379 E HA -0.141 4.210 4.350 0.000 0.000 0.191 379 E C 2.422 179.083 176.600 0.101 0.000 0.988 379 E CA 1.203 57.651 56.400 0.080 0.000 0.799 379 E CB -0.423 29.312 29.700 0.057 0.000 0.755 379 E HN 0.548 nan 8.360 nan 0.000 0.447 380 A N 1.655 124.514 122.820 0.065 0.000 1.958 380 A HA -0.244 4.076 4.320 0.000 0.000 0.221 380 A C 2.219 179.834 177.584 0.051 0.000 1.178 380 A CA 1.551 53.618 52.037 0.050 0.000 0.642 380 A CB -0.860 18.161 19.000 0.035 0.000 0.816 380 A HN 0.316 nan 8.150 nan 0.000 0.453 381 L N -1.975 119.284 121.223 0.061 0.000 1.955 381 L HA -0.231 4.109 4.340 0.000 0.000 0.213 381 L C 2.440 179.363 176.870 0.088 0.000 1.072 381 L CA 2.666 57.542 54.840 0.061 0.000 0.755 381 L CB -0.619 41.476 42.059 0.061 0.000 0.888 381 L HN 0.483 nan 8.230 nan 0.000 0.432 382 Y N 1.007 121.311 120.300 0.007 0.000 2.241 382 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 382 Y C 1.541 177.452 175.900 0.019 0.000 1.166 382 Y CA 1.230 59.338 58.100 0.013 0.000 1.203 382 Y CB -0.679 37.787 38.460 0.010 0.000 0.977 382 Y HN 0.235 nan 8.280 nan 0.000 0.529 383 G N 1.003 109.761 108.800 -0.070 0.000 3.506 383 G HA2 0.406 4.366 3.960 0.000 0.000 0.268 383 G HA3 0.406 4.366 3.960 0.000 0.000 0.268 383 G C -0.416 174.433 174.900 -0.085 0.000 0.959 383 G CA -0.479 44.538 45.100 -0.137 0.000 1.823 383 G HN 0.233 nan 8.290 nan 0.000 0.615 384 M N -0.127 119.414 119.600 -0.099 0.000 2.719 384 M HA 0.336 4.816 4.480 0.000 0.000 0.291 384 M C -1.716 174.566 176.300 -0.030 0.000 1.264 384 M CA -1.973 53.299 55.300 -0.046 0.000 0.811 384 M CB 2.715 35.300 32.600 -0.025 0.000 1.756 384 M HN -0.111 nan 8.290 nan 0.000 0.464 385 P HA -0.125 nan 4.420 nan 0.000 0.236 385 P C 0.333 177.692 177.300 0.097 0.000 1.172 385 P CA 1.250 64.364 63.100 0.023 0.000 0.759 385 P CB -0.222 31.486 31.700 0.013 0.000 0.843 386 H N -1.037 118.004 119.070 -0.049 0.000 5.013 386 H HA -0.304 4.252 4.556 0.000 0.000 0.092 386 H C 1.399 176.714 175.328 -0.021 0.000 0.584 386 H CA 1.977 58.002 56.048 -0.038 0.000 1.167 386 H CB -1.500 28.236 29.762 -0.042 0.000 0.604 386 H HN 0.137 nan 8.280 nan 0.000 0.631 387 N N 1.111 119.828 118.700 0.028 0.000 2.244 387 N HA -0.076 4.665 4.740 0.000 0.000 0.183 387 N C 1.503 176.961 175.510 -0.087 0.000 1.016 387 N CA 1.773 54.809 53.050 -0.024 0.000 0.866 387 N CB -0.230 38.278 38.487 0.035 0.000 0.980 387 N HN 0.511 nan 8.380 nan 0.000 0.430 388 N N 0.279 118.939 118.700 -0.066 0.000 2.220 388 N HA -0.000 4.740 4.740 0.000 0.000 0.182 388 N C 1.517 176.973 175.510 -0.090 0.000 1.023 388 N CA 0.615 53.628 53.050 -0.062 0.000 0.856 388 N CB -0.263 38.204 38.487 -0.034 0.000 0.997 388 N HN 0.332 nan 8.380 nan 0.000 0.429 389 Q N 0.648 120.382 119.800 -0.108 0.000 2.096 389 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 389 Q C 1.772 177.685 176.000 -0.145 0.000 0.993 389 Q CA 1.529 57.269 55.803 -0.106 0.000 0.862 389 Q CB -0.196 28.490 28.738 -0.086 0.000 0.915 389 Q HN 0.516 nan 8.270 nan 0.000 0.416 390 E N 0.292 120.328 120.200 -0.274 0.000 2.077 390 E HA -0.178 4.172 4.350 0.000 0.000 0.193 390 E C 1.983 178.513 176.600 -0.117 0.000 0.989 390 E CA 0.721 56.986 56.400 -0.225 0.000 0.800 390 E CB -0.006 29.499 29.700 -0.325 0.000 0.746 390 E HN 0.326 nan 8.360 nan 0.000 0.452 391 I N 0.741 121.249 120.570 -0.104 0.000 2.113 391 I HA -0.309 3.861 4.170 0.000 0.000 0.238 391 I C 2.432 178.522 176.117 -0.044 0.000 1.070 391 I CA 1.032 62.296 61.300 -0.061 0.000 1.332 391 I CB -0.310 37.660 38.000 -0.050 0.000 1.044 391 I HN 0.166 nan 8.210 nan 0.000 0.402 392 I N 0.675 121.219 120.570 -0.044 0.000 2.145 392 I HA -0.361 3.809 4.170 0.000 0.000 0.244 392 I C 2.557 178.661 176.117 -0.022 0.000 1.075 392 I CA 1.681 62.964 61.300 -0.028 0.000 1.332 392 I CB -0.384 37.602 38.000 -0.023 0.000 1.033 392 I HN 0.253 nan 8.210 nan 0.000 0.410 393 L N 0.268 121.475 121.223 -0.027 0.000 2.081 393 L HA -0.264 4.076 4.340 0.000 0.000 0.212 393 L C 2.690 179.552 176.870 -0.013 0.000 1.080 393 L CA 1.389 56.219 54.840 -0.016 0.000 0.754 393 L CB -0.716 41.332 42.059 -0.018 0.000 0.893 393 L HN 0.297 nan 8.230 nan 0.000 0.433 394 K N 0.673 121.061 120.400 -0.020 0.000 2.057 394 K HA -0.139 4.181 4.320 0.000 0.000 0.206 394 K C 2.198 178.793 176.600 -0.008 0.000 1.050 394 K CA 1.242 57.520 56.287 -0.014 0.000 0.935 394 K CB -0.014 32.475 32.500 -0.018 0.000 0.715 394 K HN 0.274 nan 8.250 nan 0.000 0.439 395 R N 0.032 120.526 120.500 -0.010 0.000 2.091 395 R HA -0.111 4.229 4.340 0.000 0.000 0.238 395 R C 2.399 178.700 176.300 0.000 0.000 1.136 395 R CA 1.353 57.449 56.100 -0.006 0.000 0.959 395 R CB -0.401 29.893 30.300 -0.010 0.000 0.856 395 R HN 0.200 nan 8.270 nan 0.000 0.437 396 A N 1.367 124.188 122.820 0.001 0.000 1.908 396 A HA -0.169 4.151 4.320 0.000 0.000 0.218 396 A C 2.403 179.998 177.584 0.018 0.000 1.181 396 A CA 1.831 53.873 52.037 0.009 0.000 0.627 396 A CB -0.707 18.296 19.000 0.005 0.000 0.818 396 A HN 0.420 nan 8.150 nan 0.000 0.445 397 A N 0.030 122.857 122.820 0.012 0.000 1.883 397 A HA -0.211 4.109 4.320 0.000 0.000 0.217 397 A C 1.790 179.387 177.584 0.022 0.000 1.186 397 A CA 2.045 54.092 52.037 0.016 0.000 0.624 397 A CB -0.703 18.301 19.000 0.008 0.000 0.822 397 A HN 0.465 nan 8.150 nan 0.000 0.444 398 D N 0.051 120.459 120.400 0.013 0.000 2.104 398 D HA -0.133 4.507 4.640 0.000 0.000 0.194 398 D C 1.818 178.127 176.300 0.016 0.000 0.994 398 D CA 1.283 55.289 54.000 0.011 0.000 0.830 398 D CB -0.405 40.396 40.800 0.002 0.000 0.959 398 D HN 0.534 nan 8.370 nan 0.000 0.452 399 I N 0.918 121.499 120.570 0.019 0.000 2.208 399 I HA -0.277 3.893 4.170 0.000 0.000 0.245 399 I C 2.398 178.542 176.117 0.045 0.000 1.097 399 I CA 1.156 62.468 61.300 0.021 0.000 1.363 399 I CB -0.227 37.786 38.000 0.021 0.000 1.051 399 I HN -0.054 nan 8.210 nan 0.000 0.413 400 A N 0.204 123.075 122.820 0.085 0.000 1.930 400 A HA -0.240 4.080 4.320 0.000 0.000 0.217 400 A C 2.296 179.980 177.584 0.167 0.000 1.175 400 A CA 1.725 53.870 52.037 0.180 0.000 0.627 400 A CB -0.581 18.505 19.000 0.143 0.000 0.815 400 A HN 0.484 nan 8.150 nan 0.000 0.443 401 E N -0.115 120.135 120.200 0.084 0.000 2.153 401 E HA -0.105 4.245 4.350 0.000 0.000 0.194 401 E C 1.978 178.598 176.600 0.034 0.000 0.988 401 E CA 1.027 57.463 56.400 0.059 0.000 0.811 401 E CB -0.214 29.506 29.700 0.032 0.000 0.746 401 E HN 0.555 nan 8.360 nan 0.000 0.466 402 A N 0.509 123.335 122.820 0.009 0.000 1.898 402 A HA -0.044 4.276 4.320 0.000 0.000 0.214 402 A C 2.103 179.637 177.584 -0.082 0.000 1.183 402 A CA 0.707 52.729 52.037 -0.025 0.000 0.622 402 A CB -0.378 18.608 19.000 -0.025 0.000 0.824 402 A HN 0.266 nan 8.150 nan 0.000 0.444 403 L N -1.774 119.354 121.223 -0.158 0.000 2.023 403 L HA -0.025 4.315 4.340 0.000 0.000 0.205 403 L C 0.386 176.940 176.870 -0.527 0.000 1.073 403 L CA 0.621 55.204 54.840 -0.429 0.000 0.745 403 L CB -0.517 41.098 42.059 -0.740 0.000 0.900 403 L HN 0.433 nan 8.230 nan 0.000 0.435 404 Y N -1.036 119.232 120.300 -0.053 0.000 2.387 404 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 404 Y C 0.218 176.086 175.900 -0.053 0.000 1.067 404 Y CA -0.651 57.400 58.100 -0.082 0.000 1.114 404 Y CB 1.607 40.015 38.460 -0.086 0.000 1.208 404 Y HN -0.144 nan 8.280 nan 0.000 0.458 405 S N 0.000 115.752 115.700 0.086 0.000 2.498 405 S HA 0.000 4.470 4.470 0.000 0.000 0.327 405 S CA 0.000 58.229 58.200 0.048 0.000 1.107 405 S CB 0.000 63.214 63.200 0.023 0.000 0.593 405 S HN 0.000 nan 8.310 nan 0.000 0.517