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 1rj7_1_H DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EA 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 247 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 247 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 248 P HA 0.700 nan 4.420 nan 0.000 0.276 248 P C -0.790 176.540 177.300 0.050 0.000 1.243 248 P CA 0.600 63.706 63.100 0.011 0.000 0.768 248 P CB 1.354 33.063 31.700 0.015 0.000 0.856 249 A N 2.706 125.572 122.820 0.077 0.000 2.312 249 A HA 0.724 5.044 4.320 -0.000 0.000 0.328 249 A C -0.181 177.617 177.584 0.357 0.000 1.158 249 A CA -0.501 51.637 52.037 0.167 0.000 0.821 249 A CB 1.068 20.130 19.000 0.103 0.000 1.170 249 A HN 0.514 nan 8.150 nan 0.000 0.490 250 V N -0.397 119.732 119.914 0.358 0.000 3.078 250 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 250 V C -0.878 175.214 176.094 -0.003 0.000 1.138 250 V CA -0.732 61.711 62.300 0.238 0.000 1.007 250 V CB 1.134 33.041 31.823 0.139 0.000 1.045 250 V HN 1.503 nan 8.190 nan 0.000 0.432 251 V N 1.830 121.512 119.914 -0.387 0.000 2.841 251 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 251 V C -1.547 174.385 176.094 -0.270 0.000 1.090 251 V CA -0.236 61.788 62.300 -0.461 0.000 0.930 251 V CB 2.078 33.326 31.823 -0.958 0.000 1.014 251 V HN 1.337 nan 8.190 nan 0.000 0.425 252 H N 5.549 124.478 119.070 -0.235 0.000 2.970 252 H HA 0.628 5.184 4.556 -0.000 0.000 0.315 252 H C -1.251 173.985 175.328 -0.152 0.000 0.992 252 H CA -0.380 55.572 56.048 -0.159 0.000 1.363 252 H CB 1.228 30.985 29.762 -0.009 0.000 1.532 252 H HN 0.688 nan 8.280 nan 0.000 0.514 253 L N 4.450 125.332 121.223 -0.569 0.000 2.307 253 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 253 L C -0.044 176.686 176.870 -0.234 0.000 1.051 253 L CA -0.589 54.020 54.840 -0.385 0.000 0.804 253 L CB 1.614 43.284 42.059 -0.648 0.000 1.197 253 L HN 0.564 nan 8.230 nan 0.000 0.431 254 Q N 0.829 120.707 119.800 0.130 0.000 2.399 254 Q HA 0.479 4.818 4.340 -0.000 0.000 0.276 254 Q C -0.035 176.239 176.000 0.456 0.000 1.098 254 Q CA -0.881 55.106 55.803 0.306 0.000 0.827 254 Q CB 2.350 31.216 28.738 0.213 0.000 1.386 254 Q HN 0.785 nan 8.270 nan 0.000 0.443 255 G N 0.393 109.415 108.800 0.371 0.000 2.491 255 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.242 255 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.242 255 G C 0.001 174.941 174.900 0.067 0.000 1.266 255 G CA 0.159 45.344 45.100 0.141 0.000 0.844 255 G HN 0.640 nan 8.290 nan 0.000 0.571 256 Q N 0.856 120.657 119.800 0.001 0.000 2.548 256 Q HA 0.171 4.511 4.340 -0.000 0.000 0.230 256 Q C 1.758 177.742 176.000 -0.028 0.000 0.899 256 Q CA 0.495 56.296 55.803 -0.003 0.000 0.936 256 Q CB 0.545 29.285 28.738 0.004 0.000 1.114 256 Q HN 0.659 nan 8.270 nan 0.000 0.606 257 G N 0.281 109.049 108.800 -0.053 0.000 2.630 257 G HA2 0.310 4.270 3.960 -0.000 0.000 0.223 257 G HA3 0.310 4.270 3.960 -0.000 0.000 0.223 257 G C 0.147 175.022 174.900 -0.042 0.000 1.434 257 G CA 0.201 45.272 45.100 -0.049 0.000 1.057 257 G HN 0.346 nan 8.290 nan 0.000 0.570 258 S N -0.917 114.760 115.700 -0.039 0.000 2.505 258 S HA 0.681 5.151 4.470 -0.000 0.000 0.273 258 S C 0.514 175.106 174.600 -0.014 0.000 1.123 258 S CA 0.133 58.315 58.200 -0.029 0.000 1.006 258 S CB 0.457 63.640 63.200 -0.028 0.000 1.243 258 S HN 1.323 nan 8.310 nan 0.000 0.498 259 A N 0.474 123.295 122.820 0.002 0.000 2.454 259 A HA 0.556 4.876 4.320 -0.000 0.000 0.260 259 A C -0.170 177.458 177.584 0.072 0.000 1.106 259 A CA -0.390 51.698 52.037 0.085 0.000 0.780 259 A CB -0.848 18.208 19.000 0.092 0.000 1.044 259 A HN 0.639 nan 8.150 nan 0.000 0.498 260 I N 2.382 122.997 120.570 0.074 0.000 2.404 260 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 260 I C -0.166 175.930 176.117 -0.034 0.000 0.992 260 I CA -0.252 61.042 61.300 -0.011 0.000 1.149 260 I CB 1.853 39.811 38.000 -0.070 0.000 1.315 260 I HN 0.726 nan 8.210 nan 0.000 0.446 261 Q N 4.865 124.629 119.800 -0.059 0.000 2.398 261 Q HA 0.222 4.562 4.340 -0.000 0.000 0.251 261 Q C 0.966 176.909 176.000 -0.094 0.000 0.999 261 Q CA -0.430 55.315 55.803 -0.097 0.000 0.874 261 Q CB 2.254 30.936 28.738 -0.093 0.000 1.215 261 Q HN 0.557 nan 8.270 nan 0.000 0.470 262 V N 3.237 123.084 119.914 -0.112 0.000 2.233 262 V HA -0.414 3.706 4.120 -0.000 0.000 0.252 262 V C 2.258 178.312 176.094 -0.067 0.000 1.063 262 V CA 2.436 64.678 62.300 -0.096 0.000 1.032 262 V CB -0.424 31.333 31.823 -0.111 0.000 0.645 262 V HN 0.812 nan 8.190 nan 0.000 0.446 263 K N -0.169 120.172 120.400 -0.098 0.000 2.044 263 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 263 K C 1.812 178.414 176.600 0.004 0.000 1.049 263 K CA 2.090 58.344 56.287 -0.055 0.000 0.927 263 K CB -0.181 32.249 32.500 -0.117 0.000 0.713 263 K HN 0.564 nan 8.250 nan 0.000 0.443 264 N N 0.123 118.808 118.700 -0.025 0.000 2.405 264 N HA -0.043 4.697 4.740 -0.000 0.000 0.175 264 N C 0.191 175.688 175.510 -0.022 0.000 1.051 264 N CA 0.698 53.738 53.050 -0.017 0.000 0.899 264 N CB 0.433 38.904 38.487 -0.027 0.000 1.000 264 N HN 0.204 nan 8.380 nan 0.000 0.451 265 D N 0.202 120.581 120.400 -0.035 0.000 2.431 265 D HA 0.294 4.934 4.640 -0.000 0.000 0.213 265 D C 0.107 176.378 176.300 -0.050 0.000 1.130 265 D CA 0.121 54.095 54.000 -0.043 0.000 0.834 265 D CB 1.286 42.055 40.800 -0.053 0.000 0.985 265 D HN 0.117 nan 8.370 nan 0.000 0.504 266 L N -0.337 120.863 121.223 -0.039 0.000 2.376 266 L HA 0.429 4.769 4.340 -0.000 0.000 0.258 266 L C -0.301 176.561 176.870 -0.014 0.000 1.013 266 L CA -0.782 54.033 54.840 -0.041 0.000 0.822 266 L CB 2.450 44.475 42.059 -0.057 0.000 1.388 266 L HN -0.377 nan 8.230 nan 0.000 0.413 267 S N 0.283 115.973 115.700 -0.017 0.000 2.429 267 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 267 S C 0.696 175.295 174.600 -0.001 0.000 1.115 267 S CA 0.084 58.281 58.200 -0.006 0.000 1.095 267 S CB 1.275 64.469 63.200 -0.009 0.000 0.987 267 S HN 1.024 nan 8.310 nan 0.000 0.474 268 G N 2.293 111.099 108.800 0.009 0.000 2.321 268 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.287 268 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.287 268 G C 1.075 175.988 174.900 0.021 0.000 1.018 268 G CA 0.451 45.558 45.100 0.012 0.000 0.855 268 G HN 1.862 nan 8.290 nan 0.000 0.507 269 G N -3.018 105.797 108.800 0.026 0.000 2.168 269 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.263 269 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.263 269 G C 0.491 175.371 174.900 -0.033 0.000 0.977 269 G CA 0.641 45.744 45.100 0.005 0.000 0.659 269 G HN 1.683 nan 8.290 nan 0.000 0.533 270 V N 2.205 122.100 119.914 -0.032 0.000 2.427 270 V HA 0.373 4.493 4.120 -0.000 0.000 0.268 270 V C 1.262 177.302 176.094 -0.090 0.000 1.046 270 V CA -0.405 61.870 62.300 -0.042 0.000 0.970 270 V CB 1.236 33.053 31.823 -0.009 0.000 1.001 270 V HN 0.331 nan 8.190 nan 0.000 0.476 271 L N 5.848 126.986 121.223 -0.142 0.000 2.410 271 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 271 L C 0.972 177.671 176.870 -0.285 0.000 1.152 271 L CA -0.016 54.642 54.840 -0.303 0.000 0.855 271 L CB 0.457 42.237 42.059 -0.466 0.000 1.129 271 L HN 0.927 nan 8.230 nan 0.000 0.463 272 N N -0.396 118.065 118.700 -0.399 0.000 2.011 272 N HA -0.048 4.691 4.740 -0.000 0.000 0.228 272 N C 0.107 175.460 175.510 -0.262 0.000 1.378 272 N CA -0.279 52.644 53.050 -0.212 0.000 0.852 272 N CB 0.076 38.530 38.487 -0.056 0.000 1.111 272 N HN 0.394 nan 8.380 nan 0.000 0.497 273 D N 0.871 120.999 120.400 -0.454 0.000 2.994 273 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 273 D C -1.018 175.141 176.300 -0.236 0.000 1.195 273 D CA -0.228 53.607 54.000 -0.274 0.000 0.957 273 D CB -0.508 40.144 40.800 -0.247 0.000 1.105 273 D HN 0.237 nan 8.370 nan 0.000 0.477 274 W N 0.360 121.666 121.300 0.009 0.000 2.449 274 W HA 0.363 5.022 4.660 -0.000 0.000 0.331 274 W C 0.627 177.150 176.519 0.008 0.000 1.119 274 W CA -0.993 56.360 57.345 0.014 0.000 1.240 274 W CB 1.445 30.928 29.460 0.037 0.000 1.251 274 W HN -0.104 nan 8.180 nan 0.000 0.576 275 S N 1.852 117.741 115.700 0.316 0.000 2.521 275 S HA 0.561 5.031 4.470 -0.000 0.000 0.295 275 S C -0.779 173.891 174.600 0.115 0.000 1.098 275 S CA -0.913 57.386 58.200 0.164 0.000 0.999 275 S CB 0.691 63.962 63.200 0.119 0.000 1.034 275 S HN 0.493 nan 8.310 nan 0.000 0.483 276 R N 4.371 124.913 120.500 0.068 0.000 2.204 276 R HA 0.384 4.724 4.340 -0.000 0.000 0.341 276 R C 0.562 176.888 176.300 0.043 0.000 1.035 276 R CA -0.219 55.898 56.100 0.027 0.000 0.887 276 R CB 0.394 30.699 30.300 0.008 0.000 1.114 276 R HN 0.667 nan 8.270 nan 0.000 0.473 277 I N -0.373 120.234 120.570 0.061 0.000 2.585 277 I HA 0.029 4.199 4.170 -0.000 0.000 0.254 277 I C 0.994 177.142 176.117 0.053 0.000 1.129 277 I CA 0.633 61.976 61.300 0.071 0.000 1.455 277 I CB 0.213 38.278 38.000 0.108 0.000 1.111 277 I HN 0.328 nan 8.210 nan 0.000 0.433 278 T N 1.797 116.381 114.554 0.049 0.000 2.971 278 T HA 0.639 4.989 4.350 -0.000 0.000 0.304 278 T C -1.257 173.447 174.700 0.006 0.000 1.038 278 T CA -0.477 61.643 62.100 0.035 0.000 1.007 278 T CB 1.348 70.241 68.868 0.042 0.000 1.055 278 T HN 0.173 nan 8.240 nan 0.000 0.451 279 M N 5.407 125.021 119.600 0.023 0.000 2.265 279 M HA 0.366 4.846 4.480 -0.000 0.000 0.262 279 M C -1.389 174.978 176.300 0.111 0.000 1.026 279 M CA -0.665 54.655 55.300 0.034 0.000 0.987 279 M CB 1.398 33.999 32.600 0.002 0.000 1.937 279 M HN 0.528 nan 8.290 nan 0.000 0.481 280 N N 6.132 124.960 118.700 0.214 0.000 2.406 280 N HA 0.177 4.917 4.740 -0.000 0.000 0.265 280 N C -2.092 173.513 175.510 0.158 0.000 1.203 280 N CA -0.889 52.273 53.050 0.186 0.000 0.945 280 N CB 1.206 39.821 38.487 0.213 0.000 1.165 280 N HN 0.420 nan 8.380 nan 0.000 0.485 281 P HA -0.038 nan 4.420 nan 0.000 0.228 281 P C 0.361 177.675 177.300 0.023 0.000 1.151 281 P CA 1.189 64.321 63.100 0.053 0.000 0.770 281 P CB 0.358 32.077 31.700 0.031 0.000 0.786 282 K N -1.354 119.051 120.400 0.009 0.000 2.323 282 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 282 K C 1.400 177.953 176.600 -0.079 0.000 1.043 282 K CA 0.513 56.785 56.287 -0.025 0.000 0.997 282 K CB 0.148 32.636 32.500 -0.020 0.000 0.807 282 K HN 0.012 nan 8.250 nan 0.000 0.497 283 V N 0.099 119.928 119.914 -0.141 0.000 3.455 283 V HA 0.189 4.309 4.120 -0.000 0.000 0.250 283 V C -0.237 175.507 176.094 -0.585 0.000 1.230 283 V CA 0.418 62.481 62.300 -0.394 0.000 1.105 283 V CB 0.143 31.632 31.823 -0.557 0.000 0.850 283 V HN 0.004 nan 8.190 nan 0.000 0.461 284 F N 0.243 120.197 119.950 0.007 0.000 2.565 284 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 284 F C -0.223 175.541 175.800 -0.059 0.000 1.091 284 F CA -1.157 56.821 58.000 -0.037 0.000 0.915 284 F CB 1.933 40.901 39.000 -0.054 0.000 1.208 284 F HN -0.265 nan 8.300 nan 0.000 0.453 285 K N 2.993 123.463 120.400 0.117 0.000 2.565 285 K HA 0.574 4.894 4.320 -0.000 0.000 0.249 285 K C -2.152 174.386 176.600 -0.103 0.000 0.958 285 K CA -0.779 55.488 56.287 -0.033 0.000 0.806 285 K CB 1.979 34.413 32.500 -0.110 0.000 1.194 285 K HN 0.652 nan 8.250 nan 0.000 0.434 286 L N 5.223 126.376 121.223 -0.116 0.000 2.264 286 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 286 L C -0.817 175.970 176.870 -0.139 0.000 1.044 286 L CA -0.052 54.750 54.840 -0.064 0.000 0.807 286 L CB 0.611 42.667 42.059 -0.004 0.000 1.192 286 L HN 0.620 nan 8.230 nan 0.000 0.425 287 H N 6.661 125.774 119.070 0.072 0.000 2.820 287 H HA 0.217 4.773 4.556 -0.000 0.000 0.278 287 H C -1.915 173.468 175.328 0.092 0.000 1.142 287 H CA -1.623 54.466 56.048 0.069 0.000 1.346 287 H CB 0.876 30.673 29.762 0.058 0.000 1.438 287 H HN 0.547 nan 8.280 nan 0.000 0.473 288 P HA -0.085 nan 4.420 nan 0.000 0.219 288 P C 1.778 179.144 177.300 0.111 0.000 1.150 288 P CA 0.577 63.760 63.100 0.138 0.000 0.814 288 P CB 0.486 32.240 31.700 0.091 0.000 0.787 289 R N 0.284 120.843 120.500 0.099 0.000 2.080 289 R HA -0.074 4.266 4.340 -0.000 0.000 0.236 289 R C 2.308 178.645 176.300 0.062 0.000 1.137 289 R CA 2.253 58.392 56.100 0.065 0.000 0.943 289 R CB -1.798 28.537 30.300 0.059 0.000 0.846 289 R HN 0.334 nan 8.270 nan 0.000 0.431 290 S N -1.436 114.317 115.700 0.088 0.000 2.501 290 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 290 S C 1.411 176.070 174.600 0.099 0.000 0.997 290 S CA 0.639 58.879 58.200 0.065 0.000 0.919 290 S CB 0.437 63.655 63.200 0.030 0.000 0.778 290 S HN 0.525 nan 8.310 nan 0.000 0.523 291 G N 0.894 109.797 108.800 0.170 0.000 2.148 291 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 291 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 291 G C -0.267 174.829 174.900 0.327 0.000 0.981 291 G CA 0.242 45.512 45.100 0.283 0.000 0.670 291 G HN 0.615 nan 8.290 nan 0.000 0.528 292 E N -0.373 119.975 120.200 0.247 0.000 2.289 292 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 292 E C 0.000 176.770 176.600 0.284 0.000 1.032 292 E CA -0.735 55.800 56.400 0.226 0.000 0.854 292 E CB 1.343 31.097 29.700 0.090 0.000 1.046 292 E HN 0.259 nan 8.360 nan 0.000 0.409 293 L N 3.370 124.720 121.223 0.213 0.000 2.264 293 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 293 L C -0.371 176.571 176.870 0.120 0.000 1.044 293 L CA 0.063 54.956 54.840 0.088 0.000 0.807 293 L CB 1.096 43.053 42.059 -0.170 0.000 1.192 293 L HN 0.477 nan 8.230 nan 0.000 0.425 294 E N 3.852 124.150 120.200 0.164 0.000 2.191 294 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 294 E C -1.150 175.495 176.600 0.075 0.000 0.972 294 E CA -0.937 55.546 56.400 0.138 0.000 0.804 294 E CB 1.585 31.439 29.700 0.257 0.000 1.110 294 E HN 0.586 nan 8.360 nan 0.000 0.394 295 V N 3.112 123.000 119.914 -0.043 0.000 2.407 295 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 295 V C 0.534 176.557 176.094 -0.120 0.000 1.037 295 V CA -0.398 61.790 62.300 -0.185 0.000 0.900 295 V CB 1.102 32.639 31.823 -0.477 0.000 0.983 295 V HN 0.774 nan 8.190 nan 0.000 0.459 296 L N 4.025 125.174 121.223 -0.124 0.000 2.585 296 L HA 0.383 4.722 4.340 -0.000 0.000 0.226 296 L C 0.189 177.028 176.870 -0.051 0.000 1.113 296 L CA 0.395 55.196 54.840 -0.064 0.000 0.876 296 L CB 0.628 42.653 42.059 -0.057 0.000 1.072 296 L HN 0.580 nan 8.230 nan 0.000 0.468 297 V N -1.003 118.881 119.914 -0.049 0.000 2.841 297 V HA 0.263 4.383 4.120 -0.000 0.000 0.310 297 V C -0.836 175.302 176.094 0.072 0.000 1.090 297 V CA -1.079 61.219 62.300 -0.004 0.000 0.930 297 V CB 2.390 34.197 31.823 -0.027 0.000 1.014 297 V HN -0.071 nan 8.190 nan 0.000 0.425 298 D N 2.244 122.679 120.400 0.058 0.000 2.478 298 D HA 0.486 5.126 4.640 -0.000 0.000 0.234 298 D C 0.482 176.861 176.300 0.132 0.000 1.154 298 D CA 1.672 55.730 54.000 0.097 0.000 0.874 298 D CB 0.986 41.811 40.800 0.042 0.000 1.198 298 D HN 1.016 nan 8.370 nan 0.000 0.455 299 G N -0.200 108.722 108.800 0.204 0.000 2.322 299 G HA2 0.383 4.342 3.960 -0.000 0.000 0.295 299 G HA3 0.383 4.342 3.960 -0.000 0.000 0.295 299 G C -1.285 173.623 174.900 0.013 0.000 1.369 299 G CA -0.789 44.297 45.100 -0.023 0.000 0.821 299 G HN 0.344 nan 8.290 nan 0.000 0.536 300 T N 0.781 115.229 114.554 -0.176 0.000 2.767 300 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 300 T C -1.345 173.249 174.700 -0.178 0.000 0.973 300 T CA 0.210 62.285 62.100 -0.042 0.000 0.996 300 T CB 0.657 69.516 68.868 -0.015 0.000 0.927 300 T HN 0.340 nan 8.240 nan 0.000 0.456 301 Y N 1.593 121.957 120.300 0.106 0.000 2.391 301 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 301 Y C -0.492 175.558 175.900 0.249 0.000 0.965 301 Y CA -1.506 56.697 58.100 0.171 0.000 1.067 301 Y CB 1.369 39.909 38.460 0.134 0.000 1.199 301 Y HN 0.651 nan 8.280 nan 0.000 0.450 302 F N 5.056 125.180 119.950 0.291 0.000 2.411 302 F HA 0.644 5.171 4.527 -0.000 0.000 0.355 302 F C -0.805 175.189 175.800 0.322 0.000 1.117 302 F CA -0.934 57.239 58.000 0.289 0.000 1.139 302 F CB 0.211 39.357 39.000 0.243 0.000 1.120 302 F HN 0.321 nan 8.300 nan 0.000 0.493 303 I N 7.612 128.070 120.570 -0.188 0.000 2.441 303 I HA 0.339 4.508 4.170 -0.000 0.000 0.295 303 I C -1.096 174.841 176.117 -0.300 0.000 0.994 303 I CA -1.007 60.212 61.300 -0.134 0.000 1.144 303 I CB 1.510 39.547 38.000 0.062 0.000 1.314 303 I HN 0.596 nan 8.210 nan 0.000 0.445 304 Y N 3.234 123.423 120.300 -0.186 0.000 2.581 304 Y HA 0.861 5.411 4.550 -0.000 0.000 0.345 304 Y C -0.655 175.265 175.900 0.033 0.000 1.036 304 Y CA -1.179 56.823 58.100 -0.163 0.000 1.042 304 Y CB 1.675 40.156 38.460 0.035 0.000 1.289 304 Y HN 0.540 nan 8.280 nan 0.000 0.471 305 S N 1.634 117.326 115.700 -0.013 0.000 2.537 305 S HA 0.551 5.020 4.470 -0.000 0.000 0.270 305 S C -1.745 172.733 174.600 -0.202 0.000 1.142 305 S CA -0.882 57.292 58.200 -0.043 0.000 0.870 305 S CB 2.116 65.251 63.200 -0.108 0.000 1.112 305 S HN 1.023 nan 8.310 nan 0.000 0.466 306 Q N 1.530 121.105 119.800 -0.376 0.000 2.285 306 Q HA 0.682 5.022 4.340 -0.000 0.000 0.269 306 Q C -2.106 173.684 176.000 -0.350 0.000 1.030 306 Q CA -0.742 54.830 55.803 -0.385 0.000 0.788 306 Q CB 2.114 30.392 28.738 -0.767 0.000 1.266 306 Q HN 0.728 nan 8.270 nan 0.000 0.438 307 V N 3.320 123.118 119.914 -0.193 0.000 2.531 307 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 307 V C -0.674 175.401 176.094 -0.032 0.000 1.034 307 V CA -0.723 61.463 62.300 -0.190 0.000 0.865 307 V CB 1.776 33.349 31.823 -0.417 0.000 0.995 307 V HN 0.811 nan 8.190 nan 0.000 0.424 308 E N 3.610 123.818 120.200 0.014 0.000 2.044 308 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 308 E C -1.076 175.587 176.600 0.106 0.000 1.031 308 E CA -0.298 56.165 56.400 0.106 0.000 0.824 308 E CB 1.346 31.154 29.700 0.180 0.000 1.076 308 E HN 0.507 nan 8.360 nan 0.000 0.395 309 V N 6.194 126.149 119.914 0.068 0.000 2.509 309 V HA 0.069 4.189 4.120 -0.000 0.000 0.284 309 V C 0.049 176.145 176.094 0.002 0.000 1.047 309 V CA -0.126 62.169 62.300 -0.008 0.000 0.952 309 V CB 0.850 32.639 31.823 -0.057 0.000 0.988 309 V HN 0.770 nan 8.190 nan 0.000 0.469 310 Y N 3.608 123.812 120.300 -0.159 0.000 2.448 310 Y HA 0.533 5.083 4.550 -0.000 0.000 0.257 310 Y C -0.299 175.465 175.900 -0.225 0.000 1.089 310 Y CA -0.773 57.094 58.100 -0.387 0.000 1.245 310 Y CB 0.229 38.236 38.460 -0.755 0.000 1.282 310 Y HN 0.434 nan 8.280 nan 0.000 0.529 311 Y N 1.082 120.997 120.300 -0.642 0.000 2.552 311 Y HA 0.689 5.239 4.550 -0.000 0.000 0.337 311 Y C -1.662 174.015 175.900 -0.371 0.000 1.094 311 Y CA -1.960 55.864 58.100 -0.460 0.000 1.028 311 Y CB 1.757 39.896 38.460 -0.535 0.000 1.321 311 Y HN -0.054 nan 8.280 nan 0.000 0.456 312 I N 4.282 124.553 120.570 -0.500 0.000 2.722 312 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 312 I C -1.354 174.546 176.117 -0.363 0.000 1.161 312 I CA -1.021 60.096 61.300 -0.305 0.000 1.032 312 I CB 2.342 40.201 38.000 -0.235 0.000 1.244 312 I HN 0.526 nan 8.210 nan 0.000 0.421 313 N N 4.435 122.993 118.700 -0.236 0.000 2.352 313 N HA 0.493 5.233 4.740 -0.000 0.000 0.291 313 N C -0.349 175.018 175.510 -0.240 0.000 1.040 313 N CA -0.242 52.573 53.050 -0.392 0.000 0.864 313 N CB 1.770 39.929 38.487 -0.546 0.000 1.440 313 N HN 0.604 nan 8.380 nan 0.000 0.483 314 F N -0.668 119.265 119.950 -0.028 0.000 2.748 314 F HA -0.292 4.235 4.527 -0.000 0.000 0.370 314 F C 1.383 177.180 175.800 -0.006 0.000 0.620 314 F CA 1.047 59.039 58.000 -0.014 0.000 1.233 314 F CB -2.197 36.800 39.000 -0.006 0.000 1.708 314 F HN 0.435 nan 8.300 nan 0.000 0.298 315 T N -2.631 112.012 114.554 0.148 0.000 3.098 315 T HA 0.123 4.473 4.350 -0.000 0.000 0.246 315 T C 0.976 175.743 174.700 0.111 0.000 0.983 315 T CA 0.568 62.744 62.100 0.128 0.000 1.094 315 T CB 0.712 69.664 68.868 0.140 0.000 1.035 315 T HN 0.207 nan 8.240 nan 0.000 0.456 316 D N -0.160 120.279 120.400 0.064 0.000 2.495 316 D HA -0.162 4.478 4.640 -0.000 0.000 0.175 316 D C -0.096 176.265 176.300 0.102 0.000 1.040 316 D CA 1.095 55.126 54.000 0.051 0.000 1.049 316 D CB -1.073 39.762 40.800 0.059 0.000 1.105 316 D HN 0.473 nan 8.370 nan 0.000 0.457 317 F N 2.029 121.960 119.950 -0.032 0.000 2.308 317 F HA 0.563 5.090 4.527 -0.000 0.000 0.370 317 F C 0.094 175.874 175.800 -0.033 0.000 1.100 317 F CA -0.612 57.371 58.000 -0.029 0.000 1.108 317 F CB 0.655 39.644 39.000 -0.019 0.000 1.293 317 F HN 0.001 nan 8.300 nan 0.000 0.478 318 A N 4.189 126.799 122.820 -0.351 0.000 2.327 318 A HA 0.707 5.026 4.320 -0.000 0.000 0.283 318 A C -0.297 176.867 177.584 -0.700 0.000 1.127 318 A CA -0.170 51.633 52.037 -0.391 0.000 0.810 318 A CB 0.847 19.719 19.000 -0.213 0.000 1.066 318 A HN 0.751 nan 8.150 nan 0.000 0.492 319 S N 0.134 115.527 115.700 -0.512 0.000 2.547 319 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 319 S C -1.440 173.083 174.600 -0.127 0.000 1.150 319 S CA -0.484 57.434 58.200 -0.471 0.000 0.850 319 S CB 1.005 63.783 63.200 -0.702 0.000 1.118 319 S HN 1.556 nan 8.310 nan 0.000 0.461 320 Y N 0.370 120.563 120.300 -0.179 0.000 2.625 320 Y HA 0.836 5.386 4.550 -0.000 0.000 0.338 320 Y C -1.185 174.655 175.900 -0.101 0.000 1.123 320 Y CA -0.987 57.038 58.100 -0.124 0.000 1.046 320 Y CB 0.855 39.236 38.460 -0.132 0.000 1.299 320 Y HN 0.567 nan 8.280 nan 0.000 0.464 321 E N 1.121 121.399 120.200 0.129 0.000 2.238 321 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 321 E C -1.541 175.137 176.600 0.131 0.000 0.887 321 E CA -1.345 55.081 56.400 0.043 0.000 0.769 321 E CB 2.982 32.701 29.700 0.031 0.000 1.187 321 E HN 0.529 nan 8.360 nan 0.000 0.416 322 V N 3.604 123.564 119.914 0.077 0.000 2.389 322 V HA 0.139 4.259 4.120 -0.000 0.000 0.264 322 V C 0.142 176.306 176.094 0.117 0.000 1.049 322 V CA -0.510 61.839 62.300 0.082 0.000 0.932 322 V CB 0.510 32.389 31.823 0.094 0.000 1.011 322 V HN 0.452 nan 8.190 nan 0.000 0.475 323 V N 4.021 123.992 119.914 0.095 0.000 2.612 323 V HA 0.773 4.893 4.120 -0.000 0.000 0.301 323 V C -0.308 175.847 176.094 0.102 0.000 1.046 323 V CA -0.625 61.734 62.300 0.099 0.000 0.946 323 V CB 1.844 33.704 31.823 0.061 0.000 1.003 323 V HN 0.408 nan 8.190 nan 0.000 0.459 324 V N 3.679 123.641 119.914 0.081 0.000 2.407 324 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 324 V C -0.289 175.813 176.094 0.014 0.000 1.018 324 V CA -0.312 62.007 62.300 0.032 0.000 0.842 324 V CB 0.849 32.659 31.823 -0.022 0.000 0.996 324 V HN 1.080 nan 8.190 nan 0.000 0.426 325 D N 4.223 124.627 120.400 0.007 0.000 2.697 325 D HA -0.204 4.435 4.640 -0.000 0.000 0.235 325 D C 0.941 177.247 176.300 0.009 0.000 1.167 325 D CA 1.361 55.361 54.000 -0.000 0.000 0.656 325 D CB -0.590 40.203 40.800 -0.011 0.000 1.025 325 D HN 1.015 nan 8.370 nan 0.000 0.419 326 E N -2.450 117.761 120.200 0.018 0.000 3.673 326 E HA -0.282 4.068 4.350 -0.000 0.000 0.309 326 E C 0.457 177.074 176.600 0.028 0.000 0.819 326 E CA 1.259 57.671 56.400 0.021 0.000 1.111 326 E CB -0.453 29.252 29.700 0.009 0.000 1.561 326 E HN 0.442 nan 8.360 nan 0.000 0.450 327 K N 1.176 121.598 120.400 0.036 0.000 2.235 327 K HA 0.323 4.643 4.320 -0.000 0.000 0.266 327 K C -2.760 173.885 176.600 0.075 0.000 0.980 327 K CA -2.334 53.980 56.287 0.045 0.000 0.849 327 K CB 1.325 33.847 32.500 0.036 0.000 1.098 327 K HN -0.251 nan 8.250 nan 0.000 0.445 328 P HA 0.023 nan 4.420 nan 0.000 0.271 328 P C -0.594 176.809 177.300 0.170 0.000 1.220 328 P CA -0.126 63.032 63.100 0.097 0.000 0.768 328 P CB 0.337 32.071 31.700 0.057 0.000 0.848 329 F N 4.492 124.446 119.950 0.005 0.000 2.479 329 F HA 0.326 4.853 4.527 -0.000 0.000 0.280 329 F C -0.247 175.550 175.800 -0.004 0.000 0.982 329 F CA 0.692 58.696 58.000 0.006 0.000 1.276 329 F CB -0.025 38.982 39.000 0.012 0.000 1.137 329 F HN 0.043 nan 8.300 nan 0.000 0.660 330 L N 1.957 123.016 121.223 -0.273 0.000 2.346 330 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 330 L C -0.788 175.952 176.870 -0.216 0.000 1.007 330 L CA -0.638 53.971 54.840 -0.385 0.000 0.818 330 L CB 1.867 43.663 42.059 -0.439 0.000 1.284 330 L HN 0.115 nan 8.230 nan 0.000 0.424 331 Q N 1.905 121.570 119.800 -0.225 0.000 2.337 331 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 331 Q C -1.742 174.066 176.000 -0.319 0.000 1.043 331 Q CA -0.508 55.149 55.803 -0.244 0.000 0.794 331 Q CB 2.749 31.408 28.738 -0.131 0.000 1.281 331 Q HN 0.754 nan 8.270 nan 0.000 0.446 332 C N 3.381 122.354 119.300 -0.544 0.000 2.351 332 C HA 0.853 5.313 4.460 -0.000 0.000 0.326 332 C C -0.282 174.442 174.990 -0.443 0.000 1.272 332 C CA 0.039 58.725 59.018 -0.553 0.000 1.650 332 C CB 0.412 27.564 27.740 -0.980 0.000 2.257 332 C HN 0.858 nan 8.230 nan 0.000 0.505 333 T N 3.475 117.870 114.554 -0.265 0.000 2.893 333 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 333 T C -0.879 173.721 174.700 -0.167 0.000 1.028 333 T CA -0.716 61.224 62.100 -0.267 0.000 0.995 333 T CB 1.537 70.354 68.868 -0.084 0.000 1.051 333 T HN 0.942 nan 8.240 nan 0.000 0.470 334 R N 1.242 121.622 120.500 -0.200 0.000 2.548 334 R HA 0.542 4.882 4.340 -0.000 0.000 0.280 334 R C -0.930 175.330 176.300 -0.067 0.000 1.061 334 R CA -0.506 55.540 56.100 -0.089 0.000 0.915 334 R CB 1.888 32.150 30.300 -0.064 0.000 1.210 334 R HN 0.968 nan 8.270 nan 0.000 0.442 335 S N 4.673 120.373 115.700 0.001 0.000 2.499 335 S HA 0.634 5.104 4.470 -0.000 0.000 0.279 335 S C -0.029 174.568 174.600 -0.005 0.000 1.219 335 S CA -0.475 57.739 58.200 0.024 0.000 1.062 335 S CB 0.735 63.967 63.200 0.053 0.000 0.978 335 S HN 0.494 nan 8.310 nan 0.000 0.489 336 I N 1.197 121.753 120.570 -0.023 0.000 2.894 336 I HA 0.401 4.571 4.170 -0.000 0.000 0.302 336 I C -0.080 175.996 176.117 -0.070 0.000 1.188 336 I CA -0.755 60.516 61.300 -0.049 0.000 1.014 336 I CB 2.290 40.244 38.000 -0.077 0.000 1.242 336 I HN 0.715 nan 8.210 nan 0.000 0.430 337 E N 1.248 121.399 120.200 -0.083 0.000 2.392 337 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 337 E C 0.397 176.881 176.600 -0.193 0.000 1.108 337 E CA 0.168 56.507 56.400 -0.101 0.000 0.916 337 E CB 1.386 31.040 29.700 -0.077 0.000 0.989 337 E HN 0.710 nan 8.360 nan 0.000 0.432 338 T N 0.654 115.093 114.554 -0.192 0.000 2.815 338 T HA 0.075 4.425 4.350 -0.000 0.000 0.244 338 T C 1.345 175.771 174.700 -0.456 0.000 1.040 338 T CA 0.891 62.816 62.100 -0.292 0.000 1.176 338 T CB -0.383 68.397 68.868 -0.146 0.000 0.880 338 T HN 0.490 nan 8.240 nan 0.000 0.414 339 G N 1.462 110.115 108.800 -0.245 0.000 3.332 339 G HA2 0.301 4.261 3.960 -0.000 0.000 0.242 339 G HA3 0.301 4.261 3.960 -0.000 0.000 0.242 339 G C 0.091 174.933 174.900 -0.097 0.000 1.276 339 G CA -0.267 44.741 45.100 -0.153 0.000 0.988 339 G HN 0.614 nan 8.290 nan 0.000 0.517 340 K N -0.164 120.093 120.400 -0.238 0.000 2.525 340 K HA 0.341 4.661 4.320 -0.000 0.000 0.254 340 K C -0.622 175.944 176.600 -0.057 0.000 0.934 340 K CA -0.675 55.575 56.287 -0.062 0.000 0.802 340 K CB 1.697 34.168 32.500 -0.047 0.000 1.295 340 K HN -0.073 nan 8.250 nan 0.000 0.433 341 T N 2.625 117.259 114.554 0.134 0.000 2.759 341 T HA 0.137 4.487 4.350 -0.000 0.000 0.273 341 T C -0.785 173.923 174.700 0.013 0.000 0.938 341 T CA 0.100 62.284 62.100 0.141 0.000 1.197 341 T CB -0.547 68.427 68.868 0.178 0.000 0.887 341 T HN 0.438 nan 8.240 nan 0.000 0.540 342 N N 4.886 123.536 118.700 -0.084 0.000 2.626 342 N HA 0.278 5.018 4.740 -0.000 0.000 0.249 342 N C -1.411 174.066 175.510 -0.055 0.000 1.021 342 N CA -0.481 52.546 53.050 -0.039 0.000 0.886 342 N CB 0.556 39.005 38.487 -0.063 0.000 1.149 342 N HN 0.562 nan 8.380 nan 0.000 0.517 343 Y N 1.090 121.453 120.300 0.105 0.000 2.496 343 Y HA 0.223 4.773 4.550 -0.000 0.000 0.334 343 Y C 0.629 176.574 175.900 0.075 0.000 1.080 343 Y CA 0.209 58.375 58.100 0.111 0.000 1.355 343 Y CB 0.465 38.980 38.460 0.092 0.000 1.193 343 Y HN 0.260 nan 8.280 nan 0.000 0.523 344 N N 1.799 120.609 118.700 0.184 0.000 2.430 344 N HA 0.161 4.900 4.740 -0.000 0.000 0.290 344 N C -1.107 174.481 175.510 0.130 0.000 1.063 344 N CA -0.572 52.557 53.050 0.131 0.000 0.883 344 N CB 1.962 40.490 38.487 0.069 0.000 1.465 344 N HN 0.559 nan 8.380 nan 0.000 0.493 345 T N -0.999 113.636 114.554 0.135 0.000 2.832 345 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 345 T C 0.215 174.993 174.700 0.131 0.000 0.968 345 T CA -0.383 61.794 62.100 0.128 0.000 1.107 345 T CB 0.042 68.996 68.868 0.144 0.000 0.916 345 T HN 0.401 nan 8.240 nan 0.000 0.517 346 C N 4.612 123.997 119.300 0.142 0.000 2.362 346 C HA 0.435 4.895 4.460 -0.000 0.000 0.309 346 C C -0.454 174.684 174.990 0.246 0.000 1.110 346 C CA -1.210 57.916 59.018 0.180 0.000 1.485 346 C CB -1.741 26.121 27.740 0.204 0.000 1.949 346 C HN 0.954 nan 8.230 nan 0.000 0.419 347 Y N 2.063 122.421 120.300 0.097 0.000 2.323 347 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 347 Y C 0.430 176.385 175.900 0.091 0.000 1.092 347 Y CA 0.533 58.703 58.100 0.116 0.000 1.150 347 Y CB 1.215 39.752 38.460 0.128 0.000 1.200 347 Y HN 0.606 nan 8.280 nan 0.000 0.472 348 T N 3.976 118.306 114.554 -0.374 0.000 2.868 348 T HA 0.865 5.214 4.350 -0.000 0.000 0.306 348 T C -1.792 172.636 174.700 -0.453 0.000 1.224 348 T CA -0.092 61.845 62.100 -0.271 0.000 1.012 348 T CB 1.005 69.745 68.868 -0.214 0.000 1.221 348 T HN 1.042 nan 8.240 nan 0.000 0.499 349 A N 0.762 123.457 122.820 -0.208 0.000 2.601 349 A HA 0.982 5.302 4.320 -0.000 0.000 0.291 349 A C -0.321 177.146 177.584 -0.195 0.000 1.075 349 A CA -0.117 51.775 52.037 -0.242 0.000 0.671 349 A CB 1.302 20.236 19.000 -0.110 0.000 1.277 349 A HN 1.675 nan 8.150 nan 0.000 0.417 350 G N -1.212 107.391 108.800 -0.328 0.000 2.387 350 G HA2 0.647 4.606 3.960 -0.000 0.000 0.294 350 G HA3 0.647 4.606 3.960 -0.000 0.000 0.294 350 G C -1.438 173.623 174.900 0.268 0.000 1.509 350 G CA 0.166 45.272 45.100 0.010 0.000 0.806 350 G HN 1.657 nan 8.290 nan 0.000 0.546 351 V N -0.875 119.327 119.914 0.480 0.000 2.472 351 V HA 0.775 4.895 4.120 -0.000 0.000 0.290 351 V C 0.719 177.026 176.094 0.355 0.000 1.037 351 V CA -0.568 61.998 62.300 0.443 0.000 0.908 351 V CB 0.311 32.362 31.823 0.380 0.000 0.985 351 V HN 1.621 nan 8.190 nan 0.000 0.454 352 C N 3.021 122.395 119.300 0.123 0.000 3.288 352 C HA 0.765 5.225 4.460 -0.000 0.000 0.318 352 C C -0.739 174.254 174.990 0.005 0.000 1.356 352 C CA -1.122 57.837 59.018 -0.098 0.000 1.359 352 C CB 0.873 28.207 27.740 -0.677 0.000 1.688 352 C HN 0.864 nan 8.230 nan 0.000 0.467 353 L N 1.891 123.103 121.223 -0.017 0.000 2.276 353 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 353 L C -0.391 176.485 176.870 0.009 0.000 1.061 353 L CA -0.174 54.690 54.840 0.040 0.000 0.807 353 L CB 0.723 42.797 42.059 0.025 0.000 1.177 353 L HN 0.602 nan 8.230 nan 0.000 0.429 354 L N 3.527 124.801 121.223 0.084 0.000 2.354 354 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 354 L C -0.206 176.683 176.870 0.031 0.000 1.005 354 L CA -1.075 53.763 54.840 -0.003 0.000 0.819 354 L CB 2.086 44.058 42.059 -0.145 0.000 1.311 354 L HN 0.472 nan 8.230 nan 0.000 0.423 355 K N 1.264 121.656 120.400 -0.013 0.000 2.098 355 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 355 K C -0.128 176.458 176.600 -0.023 0.000 0.999 355 K CA -0.546 55.739 56.287 -0.004 0.000 0.924 355 K CB 1.507 34.001 32.500 -0.010 0.000 1.028 355 K HN 0.681 nan 8.250 nan 0.000 0.466 356 A N 1.398 124.212 122.820 -0.009 0.000 2.555 356 A HA 0.026 4.346 4.320 -0.000 0.000 0.233 356 A C 0.478 178.047 177.584 -0.025 0.000 1.060 356 A CA 0.610 52.634 52.037 -0.021 0.000 0.759 356 A CB -0.272 18.722 19.000 -0.010 0.000 0.995 356 A HN 0.818 nan 8.150 nan 0.000 0.506 357 R N -1.097 119.388 120.500 -0.025 0.000 3.840 357 R HA -0.151 4.189 4.340 -0.000 0.000 0.464 357 R C 0.096 176.384 176.300 -0.019 0.000 0.986 357 R CA 1.645 57.739 56.100 -0.009 0.000 1.305 357 R CB -1.563 28.735 30.300 -0.003 0.000 1.950 357 R HN 0.922 nan 8.270 nan 0.000 0.526 358 Q N 1.255 121.027 119.800 -0.046 0.000 2.373 358 Q HA 0.232 4.572 4.340 -0.000 0.000 0.255 358 Q C -0.479 175.493 176.000 -0.046 0.000 0.980 358 Q CA 0.512 56.283 55.803 -0.054 0.000 0.882 358 Q CB 0.874 29.563 28.738 -0.080 0.000 1.249 358 Q HN 0.049 nan 8.270 nan 0.000 0.438 359 K N 2.871 123.256 120.400 -0.024 0.000 2.413 359 K HA 0.463 4.783 4.320 -0.000 0.000 0.257 359 K C -0.880 175.742 176.600 0.035 0.000 0.946 359 K CA -0.347 55.946 56.287 0.009 0.000 0.823 359 K CB 1.276 33.771 32.500 -0.008 0.000 1.109 359 K HN 0.447 nan 8.250 nan 0.000 0.427 360 I N 2.177 122.793 120.570 0.076 0.000 2.392 360 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 360 I C -0.094 176.176 176.117 0.255 0.000 0.985 360 I CA -0.571 60.821 61.300 0.154 0.000 1.221 360 I CB 1.779 39.881 38.000 0.170 0.000 1.366 360 I HN 0.615 nan 8.210 nan 0.000 0.467 361 A N 4.919 127.845 122.820 0.176 0.000 2.566 361 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 361 A C -1.219 176.266 177.584 -0.165 0.000 1.112 361 A CA -0.589 51.489 52.037 0.067 0.000 0.707 361 A CB 1.794 20.837 19.000 0.072 0.000 1.302 361 A HN 0.377 nan 8.150 nan 0.000 0.409 362 V N 1.572 121.301 119.914 -0.309 0.000 2.347 362 V HA 0.466 4.585 4.120 -0.000 0.000 0.280 362 V C 0.052 176.060 176.094 -0.143 0.000 1.021 362 V CA -0.346 61.756 62.300 -0.329 0.000 0.847 362 V CB 0.988 32.502 31.823 -0.516 0.000 0.990 362 V HN 0.784 nan 8.190 nan 0.000 0.444 363 K N 5.856 126.230 120.400 -0.044 0.000 2.507 363 K HA 0.502 4.822 4.320 -0.000 0.000 0.253 363 K C -0.370 176.257 176.600 0.045 0.000 0.969 363 K CA -0.755 55.531 56.287 -0.003 0.000 0.908 363 K CB 0.900 33.413 32.500 0.021 0.000 1.127 363 K HN 0.499 nan 8.250 nan 0.000 0.437 364 M N 2.780 122.384 119.600 0.006 0.000 2.248 364 M HA 0.061 4.541 4.480 -0.000 0.000 0.337 364 M C 0.304 176.631 176.300 0.045 0.000 1.121 364 M CA -0.244 55.071 55.300 0.026 0.000 1.155 364 M CB 0.698 33.276 32.600 -0.037 0.000 1.514 364 M HN 0.335 nan 8.290 nan 0.000 0.452 365 V N 3.621 123.560 119.914 0.042 0.000 2.686 365 V HA 0.033 4.153 4.120 -0.000 0.000 0.295 365 V C 0.602 176.747 176.094 0.085 0.000 1.055 365 V CA -0.332 62.014 62.300 0.075 0.000 1.050 365 V CB 0.513 32.386 31.823 0.084 0.000 0.984 365 V HN 0.721 nan 8.190 nan 0.000 0.482 366 H N 6.311 125.399 119.070 0.030 0.000 3.289 366 H HA 0.434 4.990 4.556 -0.000 0.000 0.248 366 H C -0.072 175.277 175.328 0.036 0.000 1.175 366 H CA 0.556 56.617 56.048 0.022 0.000 1.496 366 H CB 0.149 29.924 29.762 0.022 0.000 1.571 366 H HN 0.832 nan 8.280 nan 0.000 0.495 367 A N 4.050 126.737 122.820 -0.221 0.000 2.564 367 A HA 0.160 4.480 4.320 -0.000 0.000 0.288 367 A C -0.422 177.023 177.584 -0.231 0.000 1.164 367 A CA -0.856 51.072 52.037 -0.180 0.000 0.712 367 A CB 1.260 20.237 19.000 -0.039 0.000 1.303 367 A HN 0.603 nan 8.150 nan 0.000 0.418 368 D N 1.254 121.559 120.400 -0.158 0.000 2.671 368 D HA 0.338 4.978 4.640 -0.000 0.000 0.228 368 D C -0.533 175.682 176.300 -0.141 0.000 1.102 368 D CA 0.509 54.417 54.000 -0.152 0.000 1.044 368 D CB -0.746 39.973 40.800 -0.136 0.000 1.113 368 D HN 0.367 nan 8.370 nan 0.000 0.480 369 I N 0.695 121.170 120.570 -0.158 0.000 2.493 369 I HA 0.226 4.396 4.170 -0.000 0.000 0.298 369 I C 0.276 176.260 176.117 -0.223 0.000 0.998 369 I CA -0.661 60.534 61.300 -0.176 0.000 1.137 369 I CB 1.945 39.850 38.000 -0.158 0.000 1.310 369 I HN -0.084 nan 8.210 nan 0.000 0.445 370 S N 6.116 121.606 115.700 -0.350 0.000 2.472 370 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 370 S C -0.453 173.838 174.600 -0.514 0.000 1.099 370 S CA -0.596 57.289 58.200 -0.525 0.000 1.077 370 S CB 1.586 64.216 63.200 -0.950 0.000 1.031 370 S HN 0.325 nan 8.310 nan 0.000 0.487 371 I N 2.465 122.942 120.570 -0.154 0.000 2.569 371 I HA 0.377 4.547 4.170 -0.000 0.000 0.296 371 I C -0.511 175.772 176.117 0.277 0.000 1.028 371 I CA -0.780 60.544 61.300 0.042 0.000 1.082 371 I CB 1.871 39.834 38.000 -0.062 0.000 1.264 371 I HN 0.451 nan 8.210 nan 0.000 0.429 372 N N 6.465 125.342 118.700 0.295 0.000 2.485 372 N HA 0.282 5.022 4.740 -0.000 0.000 0.243 372 N C -0.358 175.196 175.510 0.074 0.000 0.987 372 N CA -0.375 52.788 53.050 0.188 0.000 0.940 372 N CB 0.750 39.377 38.487 0.234 0.000 1.122 372 N HN 0.435 nan 8.380 nan 0.000 0.509 373 M N 1.597 121.199 119.600 0.004 0.000 3.663 373 M HA 0.065 4.545 4.480 -0.000 0.000 0.198 373 M C 0.606 176.900 176.300 -0.010 0.000 1.365 373 M CA 0.029 55.296 55.300 -0.054 0.000 1.595 373 M CB -1.604 30.909 32.600 -0.145 0.000 1.120 373 M HN 0.393 nan 8.290 nan 0.000 0.522 374 S N 0.587 116.306 115.700 0.033 0.000 2.603 374 S HA 0.189 4.659 4.470 -0.000 0.000 0.268 374 S C 1.319 175.938 174.600 0.032 0.000 1.317 374 S CA -0.232 57.980 58.200 0.021 0.000 1.012 374 S CB 1.266 64.492 63.200 0.042 0.000 0.926 374 S HN 0.573 nan 8.310 nan 0.000 0.539 375 K N 1.237 121.576 120.400 -0.101 0.000 2.148 375 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 375 K C 1.323 177.892 176.600 -0.051 0.000 1.050 375 K CA 1.236 57.426 56.287 -0.161 0.000 0.942 375 K CB -0.204 32.035 32.500 -0.436 0.000 0.724 375 K HN 0.633 nan 8.250 nan 0.000 0.446 376 H N -0.766 118.442 119.070 0.229 0.000 2.604 376 H HA 0.058 4.614 4.556 -0.000 0.000 0.273 376 H C 2.109 177.682 175.328 0.407 0.000 0.971 376 H CA 1.489 57.695 56.048 0.263 0.000 1.249 376 H CB 0.250 30.102 29.762 0.149 0.000 1.449 376 H HN 0.284 nan 8.280 nan 0.000 0.512 377 T N -1.876 112.919 114.554 0.401 0.000 3.044 377 T HA 0.077 4.426 4.350 -0.000 0.000 0.255 377 T C 0.859 175.687 174.700 0.213 0.000 1.073 377 T CA 0.237 62.530 62.100 0.323 0.000 1.125 377 T CB 0.009 69.000 68.868 0.205 0.000 0.908 377 T HN -0.030 nan 8.240 nan 0.000 0.480 378 T N 3.033 117.730 114.554 0.239 0.000 2.815 378 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 378 T C -1.276 173.642 174.700 0.363 0.000 1.000 378 T CA -0.768 61.403 62.100 0.117 0.000 0.958 378 T CB 0.690 69.603 68.868 0.074 0.000 0.944 378 T HN 0.442 nan 8.240 nan 0.000 0.442 379 F N 1.293 121.433 119.950 0.318 0.000 2.745 379 F HA 0.914 5.441 4.527 -0.000 0.000 0.316 379 F C -1.980 173.772 175.800 -0.080 0.000 1.155 379 F CA -1.971 56.113 58.000 0.141 0.000 0.937 379 F CB 1.375 40.422 39.000 0.078 0.000 1.361 379 F HN 0.385 nan 8.300 nan 0.000 0.472 380 F N 0.685 120.340 119.950 -0.491 0.000 2.623 380 F HA 0.775 5.302 4.527 -0.000 0.000 0.323 380 F C -0.764 174.489 175.800 -0.912 0.000 1.158 380 F CA -1.043 56.471 58.000 -0.811 0.000 1.030 380 F CB 1.695 39.854 39.000 -1.402 0.000 1.280 380 F HN 1.021 nan 8.300 nan 0.000 0.474 381 G N 2.280 110.314 108.800 -1.276 0.000 2.682 381 G HA2 0.927 4.887 3.960 -0.000 0.000 0.290 381 G HA3 0.927 4.887 3.960 -0.000 0.000 0.290 381 G C -2.299 171.963 174.900 -1.064 0.000 1.425 381 G CA -0.374 43.912 45.100 -1.356 0.000 0.807 381 G HN 1.279 nan 8.290 nan 0.000 0.482 382 A N -0.565 121.905 122.820 -0.582 0.000 2.594 382 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 382 A C -1.532 176.138 177.584 0.143 0.000 1.071 382 A CA -0.525 51.418 52.037 -0.157 0.000 0.685 382 A CB 1.270 20.141 19.000 -0.215 0.000 1.285 382 A HN 0.802 nan 8.150 nan 0.000 0.405 383 I N 1.076 121.894 120.570 0.414 0.000 2.466 383 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 383 I C 0.357 176.691 176.117 0.362 0.000 1.026 383 I CA -0.430 61.106 61.300 0.393 0.000 1.078 383 I CB 1.982 40.182 38.000 0.333 0.000 1.249 383 I HN 0.734 nan 8.210 nan 0.000 0.429 384 R N 6.176 126.824 120.500 0.247 0.000 2.272 384 R HA 0.309 4.649 4.340 -0.000 0.000 0.334 384 R C 0.397 176.603 176.300 -0.155 0.000 1.117 384 R CA -0.174 55.761 56.100 -0.275 0.000 0.966 384 R CB 0.413 30.484 30.300 -0.381 0.000 1.049 384 R HN 0.757 nan 8.270 nan 0.000 0.477 385 L N 2.609 123.744 121.223 -0.145 0.000 2.023 385 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 385 L C 1.395 178.206 176.870 -0.098 0.000 1.073 385 L CA 1.361 56.160 54.840 -0.068 0.000 0.745 385 L CB -0.243 41.803 42.059 -0.021 0.000 0.900 385 L HN 0.790 nan 8.230 nan 0.000 0.435 386 G N -2.029 106.680 108.800 -0.150 0.000 2.664 386 G HA2 0.125 4.085 3.960 -0.000 0.000 0.303 386 G HA3 0.125 4.085 3.960 -0.000 0.000 0.303 386 G C -0.207 174.611 174.900 -0.137 0.000 1.243 386 G CA -0.219 44.812 45.100 -0.116 0.000 0.826 386 G HN -0.071 nan 8.290 nan 0.000 0.498 387 E N -0.703 119.449 120.200 -0.080 0.000 2.230 387 E HA 0.362 4.712 4.350 -0.000 0.000 0.192 387 E C 1.238 177.817 176.600 -0.035 0.000 0.987 387 E CA 1.137 57.502 56.400 -0.059 0.000 0.841 387 E CB -0.004 29.674 29.700 -0.036 0.000 0.783 387 E HN 1.426 nan 8.360 nan 0.000 0.481 388 A N 0.000 122.805 122.820 -0.025 0.000 2.254 388 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 388 A CA 0.000 52.038 52.037 0.001 0.000 0.836 388 A CB 0.000 19.013 19.000 0.022 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486