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_B DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAPA 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 0.000 176.001 176.000 0.001 0.000 1.003 247 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 247 Q CB 0.000 nan 28.738 nan 0.000 1.108 248 P HA 0.421 nan 4.420 nan 0.000 0.259 248 P C -0.267 177.067 177.300 0.057 0.000 1.155 248 P CA 0.811 63.925 63.100 0.024 0.000 0.759 248 P CB 0.913 32.630 31.700 0.028 0.000 0.753 249 A N 2.786 125.657 122.820 0.085 0.000 2.288 249 A HA 0.627 4.948 4.320 0.001 0.000 0.320 249 A C -0.096 177.707 177.584 0.366 0.000 1.217 249 A CA -0.472 51.665 52.037 0.165 0.000 0.840 249 A CB 0.918 19.965 19.000 0.078 0.000 1.179 249 A HN 0.499 nan 8.150 nan 0.000 0.504 250 V N 0.467 120.592 119.914 0.353 0.000 3.102 250 V HA 0.935 5.056 4.120 0.001 0.000 0.312 250 V C -0.727 175.395 176.094 0.046 0.000 1.135 250 V CA -0.779 61.671 62.300 0.250 0.000 1.022 250 V CB 1.333 33.238 31.823 0.137 0.000 1.056 250 V HN 1.447 nan 8.190 nan 0.000 0.436 251 V N 1.604 121.312 119.914 -0.342 0.000 2.808 251 V HA 0.737 4.858 4.120 0.001 0.000 0.308 251 V C -1.628 174.291 176.094 -0.291 0.000 1.099 251 V CA -0.224 61.825 62.300 -0.419 0.000 0.920 251 V CB 2.059 33.362 31.823 -0.867 0.000 1.014 251 V HN 1.397 nan 8.190 nan 0.000 0.425 252 H N 5.837 124.754 119.070 -0.255 0.000 2.991 252 H HA 0.621 5.178 4.556 0.001 0.000 0.304 252 H C -1.319 173.900 175.328 -0.182 0.000 1.040 252 H CA -0.413 55.515 56.048 -0.200 0.000 1.410 252 H CB 1.121 30.848 29.762 -0.057 0.000 1.529 252 H HN 0.700 nan 8.280 nan 0.000 0.509 253 L N 4.421 125.274 121.223 -0.617 0.000 2.312 253 L HA 0.416 4.756 4.340 0.001 0.000 0.281 253 L C 0.019 176.685 176.870 -0.339 0.000 1.070 253 L CA -0.504 54.071 54.840 -0.442 0.000 0.805 253 L CB 1.483 43.178 42.059 -0.606 0.000 1.174 253 L HN 0.578 nan 8.230 nan 0.000 0.434 254 Q N 0.985 120.807 119.800 0.037 0.000 2.345 254 Q HA 0.453 4.793 4.340 0.001 0.000 0.268 254 Q C -0.010 176.258 176.000 0.447 0.000 1.054 254 Q CA -0.824 55.114 55.803 0.226 0.000 0.835 254 Q CB 2.377 31.192 28.738 0.130 0.000 1.339 254 Q HN 0.791 nan 8.270 nan 0.000 0.447 255 G N 0.616 109.661 108.800 0.410 0.000 2.432 255 G HA2 -0.034 3.926 3.960 0.001 0.000 0.239 255 G HA3 -0.034 3.926 3.960 0.001 0.000 0.239 255 G C 0.038 174.970 174.900 0.052 0.000 1.291 255 G CA 0.171 45.356 45.100 0.142 0.000 0.863 255 G HN 0.671 nan 8.290 nan 0.000 0.560 256 Q N 0.853 120.639 119.800 -0.023 0.000 2.471 256 Q HA 0.187 4.527 4.340 0.001 0.000 0.241 256 Q C 1.530 177.513 176.000 -0.029 0.000 0.886 256 Q CA 0.473 56.269 55.803 -0.012 0.000 0.953 256 Q CB 0.629 29.363 28.738 -0.006 0.000 1.108 256 Q HN 0.665 nan 8.270 nan 0.000 0.575 257 G N 0.190 108.958 108.800 -0.053 0.000 2.828 257 G HA2 0.373 4.333 3.960 0.001 0.000 0.244 257 G HA3 0.373 4.333 3.960 0.001 0.000 0.244 257 G C -0.075 174.806 174.900 -0.032 0.000 1.365 257 G CA 0.011 45.086 45.100 -0.042 0.000 1.041 257 G HN 0.292 nan 8.290 nan 0.000 0.560 258 S N -0.681 115.005 115.700 -0.023 0.000 2.546 258 S HA 0.628 5.099 4.470 0.001 0.000 0.265 258 S C 0.884 175.487 174.600 0.005 0.000 1.190 258 S CA 0.201 58.395 58.200 -0.009 0.000 1.014 258 S CB 0.179 63.375 63.200 -0.007 0.000 1.087 258 S HN 1.506 nan 8.310 nan 0.000 0.525 259 A N -0.074 122.768 122.820 0.038 0.000 2.507 259 A HA 0.491 4.812 4.320 0.001 0.000 0.235 259 A C -0.021 177.600 177.584 0.061 0.000 1.070 259 A CA -0.129 51.975 52.037 0.110 0.000 0.768 259 A CB -0.704 18.414 19.000 0.197 0.000 1.011 259 A HN 0.704 nan 8.150 nan 0.000 0.502 260 I N 0.781 121.386 120.570 0.059 0.000 2.533 260 I HA 0.204 4.374 4.170 0.001 0.000 0.290 260 I C -0.435 175.664 176.117 -0.030 0.000 1.056 260 I CA -0.257 61.036 61.300 -0.011 0.000 1.057 260 I CB 2.091 40.053 38.000 -0.063 0.000 1.240 260 I HN 0.751 nan 8.210 nan 0.000 0.423 261 Q N 4.381 124.156 119.800 -0.042 0.000 2.331 261 Q HA 0.263 4.604 4.340 0.001 0.000 0.257 261 Q C 0.715 176.679 176.000 -0.061 0.000 0.957 261 Q CA -0.425 55.340 55.803 -0.063 0.000 0.923 261 Q CB 2.621 31.330 28.738 -0.049 0.000 1.212 261 Q HN 0.538 nan 8.270 nan 0.000 0.443 262 V N 3.365 123.232 119.914 -0.078 0.000 2.237 262 V HA -0.311 3.809 4.120 0.001 0.000 0.245 262 V C 2.176 178.241 176.094 -0.048 0.000 1.046 262 V CA 1.926 64.186 62.300 -0.067 0.000 1.007 262 V CB -0.333 31.443 31.823 -0.079 0.000 0.638 262 V HN 0.801 nan 8.190 nan 0.000 0.445 263 K N -0.146 120.199 120.400 -0.093 0.000 2.103 263 K HA -0.220 4.100 4.320 0.001 0.000 0.207 263 K C 1.813 178.428 176.600 0.025 0.000 1.048 263 K CA 1.866 58.100 56.287 -0.087 0.000 0.930 263 K CB -0.117 32.292 32.500 -0.153 0.000 0.716 263 K HN 0.495 nan 8.250 nan 0.000 0.444 264 N N 0.296 118.998 118.700 0.002 0.000 2.402 264 N HA -0.049 4.691 4.740 0.001 0.000 0.174 264 N C 0.682 176.196 175.510 0.006 0.000 1.027 264 N CA 0.797 53.855 53.050 0.013 0.000 0.891 264 N CB 0.231 38.720 38.487 0.003 0.000 1.016 264 N HN 0.207 nan 8.380 nan 0.000 0.439 265 D N 0.088 120.482 120.400 -0.009 0.000 2.389 265 D HA 0.202 4.842 4.640 0.001 0.000 0.206 265 D C 0.392 176.677 176.300 -0.025 0.000 1.055 265 D CA 0.165 54.153 54.000 -0.021 0.000 0.856 265 D CB 1.384 42.162 40.800 -0.036 0.000 0.957 265 D HN 0.145 nan 8.370 nan 0.000 0.509 266 L N 0.280 121.495 121.223 -0.013 0.000 2.319 266 L HA 0.388 4.729 4.340 0.001 0.000 0.267 266 L C -0.089 176.789 176.870 0.014 0.000 1.011 266 L CA -0.784 54.048 54.840 -0.013 0.000 0.818 266 L CB 2.167 44.211 42.059 -0.025 0.000 1.316 266 L HN -0.345 nan 8.230 nan 0.000 0.432 267 S N 0.450 116.153 115.700 0.004 0.000 2.410 267 S HA 0.420 4.890 4.470 0.001 0.000 0.304 267 S C 0.812 175.419 174.600 0.012 0.000 1.095 267 S CA -0.024 58.181 58.200 0.008 0.000 1.089 267 S CB 1.049 64.248 63.200 -0.001 0.000 0.968 267 S HN 1.040 nan 8.310 nan 0.000 0.480 268 G N 2.138 110.951 108.800 0.021 0.000 2.258 268 G HA2 -0.078 3.883 3.960 0.001 0.000 0.274 268 G HA3 -0.078 3.883 3.960 0.001 0.000 0.274 268 G C 1.041 175.968 174.900 0.045 0.000 1.021 268 G CA 0.330 45.441 45.100 0.020 0.000 0.798 268 G HN 1.943 nan 8.290 nan 0.000 0.507 269 G N -3.085 105.751 108.800 0.061 0.000 2.179 269 G HA2 -0.075 3.886 3.960 0.001 0.000 0.260 269 G HA3 -0.075 3.886 3.960 0.001 0.000 0.260 269 G C 0.477 175.376 174.900 -0.002 0.000 0.977 269 G CA 0.541 45.668 45.100 0.045 0.000 0.641 269 G HN 1.693 nan 8.290 nan 0.000 0.533 270 V N 2.661 122.569 119.914 -0.009 0.000 2.455 270 V HA 0.385 4.505 4.120 0.001 0.000 0.273 270 V C 1.270 177.324 176.094 -0.065 0.000 1.045 270 V CA -0.419 61.867 62.300 -0.024 0.000 0.976 270 V CB 1.230 33.052 31.823 -0.001 0.000 0.993 270 V HN 0.335 nan 8.190 nan 0.000 0.475 271 L N 5.998 127.159 121.223 -0.104 0.000 2.410 271 L HA 0.262 4.602 4.340 0.001 0.000 0.273 271 L C 0.933 177.656 176.870 -0.244 0.000 1.144 271 L CA -0.056 54.638 54.840 -0.242 0.000 0.863 271 L CB 0.297 42.158 42.059 -0.331 0.000 1.140 271 L HN 0.909 nan 8.230 nan 0.000 0.463 272 N N -0.191 118.288 118.700 -0.368 0.000 2.118 272 N HA -0.029 4.711 4.740 0.001 0.000 0.226 272 N C -0.030 175.283 175.510 -0.328 0.000 1.305 272 N CA -0.313 52.595 53.050 -0.236 0.000 0.890 272 N CB 0.149 38.603 38.487 -0.055 0.000 1.118 272 N HN 0.398 nan 8.380 nan 0.000 0.511 273 D N 1.030 121.117 120.400 -0.521 0.000 2.558 273 D HA 0.149 4.790 4.640 0.001 0.000 0.221 273 D C -1.152 174.907 176.300 -0.402 0.000 1.143 273 D CA -0.137 53.656 54.000 -0.344 0.000 1.010 273 D CB -0.338 40.304 40.800 -0.262 0.000 1.068 273 D HN 0.211 nan 8.370 nan 0.000 0.511 274 W N 1.243 122.548 121.300 0.008 0.000 2.551 274 W HA 0.377 5.037 4.660 0.001 0.000 0.330 274 W C 0.541 177.059 176.519 -0.003 0.000 1.063 274 W CA -1.100 56.250 57.345 0.009 0.000 1.222 274 W CB 1.577 31.058 29.460 0.034 0.000 1.349 274 W HN -0.035 nan 8.180 nan 0.000 0.536 275 S N 2.027 117.908 115.700 0.302 0.000 2.442 275 S HA 0.431 4.901 4.470 0.001 0.000 0.297 275 S C -0.456 174.205 174.600 0.102 0.000 1.131 275 S CA -0.826 57.465 58.200 0.151 0.000 1.092 275 S CB 0.382 63.648 63.200 0.111 0.000 0.998 275 S HN 0.443 nan 8.310 nan 0.000 0.478 276 R N 4.568 125.106 120.500 0.063 0.000 2.221 276 R HA 0.543 4.883 4.340 0.001 0.000 0.327 276 R C -0.216 176.101 176.300 0.028 0.000 1.033 276 R CA 0.063 56.175 56.100 0.020 0.000 0.887 276 R CB -0.105 30.203 30.300 0.013 0.000 1.057 276 R HN 0.612 nan 8.270 nan 0.000 0.455 277 I N 1.280 121.867 120.570 0.027 0.000 4.728 277 I HA 0.221 4.391 4.170 0.001 0.000 0.233 277 I C 0.313 176.452 176.117 0.036 0.000 1.004 277 I CA -0.273 61.054 61.300 0.045 0.000 1.677 277 I CB -0.296 37.751 38.000 0.079 0.000 1.509 277 I HN 0.660 nan 8.210 nan 0.000 0.463 278 T N 0.937 115.516 114.554 0.042 0.000 2.738 278 T HA 0.638 4.989 4.350 0.001 0.000 0.298 278 T C -0.603 174.109 174.700 0.019 0.000 0.962 278 T CA -0.355 61.767 62.100 0.036 0.000 0.972 278 T CB 1.105 69.997 68.868 0.040 0.000 0.928 278 T HN 0.275 nan 8.240 nan 0.000 0.474 279 M N 3.959 123.579 119.600 0.032 0.000 2.271 279 M HA 0.363 4.844 4.480 0.001 0.000 0.285 279 M C -1.351 175.023 176.300 0.123 0.000 1.059 279 M CA -0.701 54.630 55.300 0.052 0.000 0.940 279 M CB 2.007 34.615 32.600 0.013 0.000 1.636 279 M HN 0.574 nan 8.290 nan 0.000 0.460 280 N N 5.878 124.721 118.700 0.238 0.000 2.405 280 N HA 0.256 4.997 4.740 0.001 0.000 0.260 280 N C -2.291 173.301 175.510 0.137 0.000 1.152 280 N CA -1.188 51.968 53.050 0.177 0.000 0.948 280 N CB 1.056 39.650 38.487 0.178 0.000 1.111 280 N HN 0.388 nan 8.380 nan 0.000 0.485 281 P HA 0.144 nan 4.420 nan 0.000 0.258 281 P C -0.077 177.226 177.300 0.003 0.000 1.403 281 P CA 0.587 63.710 63.100 0.039 0.000 0.826 281 P CB 0.161 31.876 31.700 0.025 0.000 1.414 282 K N -1.729 118.660 120.400 -0.018 0.000 2.412 282 K HA 0.173 4.493 4.320 0.001 0.000 0.202 282 K C 1.082 177.614 176.600 -0.113 0.000 1.102 282 K CA 0.164 56.421 56.287 -0.050 0.000 1.027 282 K CB 0.676 33.152 32.500 -0.039 0.000 0.931 282 K HN -0.059 nan 8.250 nan 0.000 0.557 283 V N 0.001 119.791 119.914 -0.207 0.000 3.219 283 V HA 0.261 4.382 4.120 0.001 0.000 0.240 283 V C -0.318 175.405 176.094 -0.618 0.000 1.222 283 V CA 0.386 62.401 62.300 -0.476 0.000 1.181 283 V CB 0.304 31.689 31.823 -0.729 0.000 0.941 283 V HN -0.034 nan 8.190 nan 0.000 0.471 284 F N 0.570 120.517 119.950 -0.004 0.000 2.532 284 F HA 0.679 5.207 4.527 0.001 0.000 0.321 284 F C -0.125 175.633 175.800 -0.069 0.000 1.089 284 F CA -1.062 56.907 58.000 -0.051 0.000 0.926 284 F CB 1.685 40.639 39.000 -0.076 0.000 1.168 284 F HN -0.242 nan 8.300 nan 0.000 0.459 285 K N 3.253 123.709 120.400 0.093 0.000 2.507 285 K HA 0.544 4.865 4.320 0.001 0.000 0.252 285 K C -1.838 174.688 176.600 -0.124 0.000 0.943 285 K CA -0.852 55.400 56.287 -0.060 0.000 0.808 285 K CB 1.784 34.196 32.500 -0.147 0.000 1.142 285 K HN 0.671 nan 8.250 nan 0.000 0.426 286 L N 5.089 126.239 121.223 -0.121 0.000 2.290 286 L HA 0.267 4.608 4.340 0.001 0.000 0.284 286 L C -0.784 175.989 176.870 -0.161 0.000 1.078 286 L CA 0.095 54.897 54.840 -0.063 0.000 0.815 286 L CB 0.528 42.588 42.059 0.003 0.000 1.162 286 L HN 0.617 nan 8.230 nan 0.000 0.435 287 H N 6.725 125.842 119.070 0.080 0.000 2.724 287 H HA 0.226 4.782 4.556 0.001 0.000 0.278 287 H C -1.850 173.531 175.328 0.088 0.000 1.159 287 H CA -1.617 54.473 56.048 0.070 0.000 1.254 287 H CB 0.835 30.633 29.762 0.061 0.000 1.412 287 H HN 0.559 nan 8.280 nan 0.000 0.488 288 P HA -0.149 nan 4.420 nan 0.000 0.218 288 P C 1.847 179.212 177.300 0.108 0.000 1.148 288 P CA 1.013 64.188 63.100 0.125 0.000 0.822 288 P CB 0.384 32.131 31.700 0.079 0.000 0.784 289 R N 0.162 120.724 120.500 0.103 0.000 2.062 289 R HA -0.096 4.245 4.340 0.001 0.000 0.231 289 R C 2.275 178.611 176.300 0.060 0.000 1.136 289 R CA 2.254 58.394 56.100 0.068 0.000 0.948 289 R CB -0.529 29.808 30.300 0.062 0.000 0.845 289 R HN 0.265 nan 8.270 nan 0.000 0.430 290 S N -1.751 113.999 115.700 0.083 0.000 2.478 290 S HA 0.109 4.580 4.470 0.001 0.000 0.222 290 S C 1.323 175.980 174.600 0.094 0.000 1.008 290 S CA 0.639 58.877 58.200 0.063 0.000 0.928 290 S CB 0.711 63.932 63.200 0.035 0.000 0.781 290 S HN 0.595 nan 8.310 nan 0.000 0.518 291 G N 0.766 109.664 108.800 0.163 0.000 2.141 291 G HA2 -0.227 3.733 3.960 0.001 0.000 0.242 291 G HA3 -0.227 3.733 3.960 0.001 0.000 0.242 291 G C -0.306 174.785 174.900 0.318 0.000 0.982 291 G CA 0.102 45.362 45.100 0.266 0.000 0.662 291 G HN 0.607 nan 8.290 nan 0.000 0.527 292 E N -0.464 119.883 120.200 0.245 0.000 2.313 292 E HA 0.510 4.860 4.350 0.001 0.000 0.276 292 E C -0.096 176.683 176.600 0.297 0.000 1.031 292 E CA -0.645 55.895 56.400 0.234 0.000 0.857 292 E CB 1.520 31.291 29.700 0.119 0.000 1.040 292 E HN 0.272 nan 8.360 nan 0.000 0.408 293 L N 3.211 124.586 121.223 0.253 0.000 2.276 293 L HA 0.242 4.583 4.340 0.001 0.000 0.286 293 L C -0.465 176.482 176.870 0.129 0.000 1.024 293 L CA -0.062 54.853 54.840 0.126 0.000 0.826 293 L CB 1.051 43.038 42.059 -0.120 0.000 1.211 293 L HN 0.472 nan 8.230 nan 0.000 0.422 294 E N 4.122 124.427 120.200 0.176 0.000 2.249 294 E HA 0.440 4.790 4.350 0.001 0.000 0.280 294 E C -0.953 175.690 176.600 0.072 0.000 1.016 294 E CA -0.894 55.589 56.400 0.138 0.000 0.830 294 E CB 1.512 31.371 29.700 0.265 0.000 1.081 294 E HN 0.571 nan 8.360 nan 0.000 0.395 295 V N 3.518 123.410 119.914 -0.036 0.000 2.465 295 V HA 0.233 4.354 4.120 0.001 0.000 0.279 295 V C 0.753 176.795 176.094 -0.087 0.000 1.045 295 V CA -0.351 61.860 62.300 -0.149 0.000 0.938 295 V CB 1.005 32.576 31.823 -0.421 0.000 0.986 295 V HN 0.792 nan 8.190 nan 0.000 0.467 296 L N 3.999 125.162 121.223 -0.100 0.000 2.567 296 L HA 0.327 4.667 4.340 0.001 0.000 0.225 296 L C 0.094 176.941 176.870 -0.037 0.000 1.119 296 L CA 0.317 55.125 54.840 -0.054 0.000 0.871 296 L CB 0.383 42.405 42.059 -0.061 0.000 1.036 296 L HN 0.617 nan 8.230 nan 0.000 0.459 297 V N -1.824 118.076 119.914 -0.023 0.000 3.007 297 V HA 0.309 4.430 4.120 0.001 0.000 0.311 297 V C -0.758 175.392 176.094 0.094 0.000 1.120 297 V CA -1.174 61.136 62.300 0.016 0.000 0.980 297 V CB 2.332 34.148 31.823 -0.012 0.000 1.033 297 V HN -0.111 nan 8.190 nan 0.000 0.429 298 D N 1.364 121.805 120.400 0.068 0.000 2.364 298 D HA 0.535 5.175 4.640 0.001 0.000 0.236 298 D C 0.543 176.915 176.300 0.120 0.000 1.221 298 D CA 1.701 55.760 54.000 0.098 0.000 0.891 298 D CB 0.870 41.695 40.800 0.042 0.000 1.190 298 D HN 1.124 nan 8.370 nan 0.000 0.449 299 G N -0.939 107.940 108.800 0.131 0.000 2.359 299 G HA2 0.256 4.217 3.960 0.001 0.000 0.293 299 G HA3 0.256 4.217 3.960 0.001 0.000 0.293 299 G C -1.277 173.554 174.900 -0.115 0.000 1.300 299 G CA -0.835 44.209 45.100 -0.092 0.000 0.888 299 G HN 0.378 nan 8.290 nan 0.000 0.541 300 T N 1.169 115.575 114.554 -0.247 0.000 2.733 300 T HA 0.593 4.944 4.350 0.001 0.000 0.294 300 T C -1.168 173.395 174.700 -0.228 0.000 0.956 300 T CA 0.335 62.367 62.100 -0.113 0.000 0.987 300 T CB 0.321 69.160 68.868 -0.047 0.000 0.920 300 T HN 0.359 nan 8.240 nan 0.000 0.470 301 Y N 1.907 122.274 120.300 0.112 0.000 2.376 301 Y HA 0.517 5.067 4.550 0.001 0.000 0.340 301 Y C -0.340 175.708 175.900 0.247 0.000 0.965 301 Y CA -1.508 56.695 58.100 0.172 0.000 1.078 301 Y CB 1.274 39.814 38.460 0.134 0.000 1.193 301 Y HN 0.633 nan 8.280 nan 0.000 0.452 302 F N 5.191 125.312 119.950 0.285 0.000 2.391 302 F HA 0.612 5.140 4.527 0.001 0.000 0.359 302 F C -0.849 175.144 175.800 0.322 0.000 1.122 302 F CA -0.916 57.257 58.000 0.287 0.000 1.120 302 F CB 0.153 39.296 39.000 0.238 0.000 1.142 302 F HN 0.324 nan 8.300 nan 0.000 0.483 303 I N 7.704 128.177 120.570 -0.162 0.000 2.412 303 I HA 0.333 4.503 4.170 0.001 0.000 0.296 303 I C -1.031 174.930 176.117 -0.260 0.000 0.987 303 I CA -0.912 60.319 61.300 -0.115 0.000 1.180 303 I CB 1.365 39.420 38.000 0.092 0.000 1.340 303 I HN 0.592 nan 8.210 nan 0.000 0.455 304 Y N 3.362 123.563 120.300 -0.164 0.000 2.609 304 Y HA 0.872 5.422 4.550 0.001 0.000 0.342 304 Y C -0.634 175.283 175.900 0.028 0.000 1.058 304 Y CA -1.261 56.747 58.100 -0.154 0.000 1.055 304 Y CB 1.626 40.081 38.460 -0.008 0.000 1.292 304 Y HN 0.528 nan 8.280 nan 0.000 0.476 305 S N 1.182 116.880 115.700 -0.004 0.000 2.537 305 S HA 0.551 5.022 4.470 0.001 0.000 0.271 305 S C -1.813 172.677 174.600 -0.184 0.000 1.148 305 S CA -0.866 57.318 58.200 -0.027 0.000 0.868 305 S CB 2.123 65.273 63.200 -0.085 0.000 1.115 305 S HN 1.027 nan 8.310 nan 0.000 0.461 306 Q N 1.257 120.851 119.800 -0.343 0.000 2.315 306 Q HA 0.695 5.036 4.340 0.001 0.000 0.273 306 Q C -2.137 173.680 176.000 -0.306 0.000 1.053 306 Q CA -0.771 54.818 55.803 -0.356 0.000 0.817 306 Q CB 2.262 30.574 28.738 -0.710 0.000 1.326 306 Q HN 0.749 nan 8.270 nan 0.000 0.423 307 V N 3.113 122.949 119.914 -0.129 0.000 2.525 307 V HA 0.282 4.402 4.120 0.001 0.000 0.299 307 V C -0.766 175.338 176.094 0.016 0.000 1.034 307 V CA -0.709 61.522 62.300 -0.116 0.000 0.863 307 V CB 1.767 33.418 31.823 -0.287 0.000 0.999 307 V HN 0.800 nan 8.190 nan 0.000 0.423 308 E N 3.766 123.992 120.200 0.043 0.000 1.996 308 E HA 0.379 4.730 4.350 0.001 0.000 0.280 308 E C -0.769 175.916 176.600 0.142 0.000 1.092 308 E CA -0.273 56.201 56.400 0.123 0.000 0.862 308 E CB 1.124 30.930 29.700 0.177 0.000 1.066 308 E HN 0.532 nan 8.360 nan 0.000 0.396 309 V N 5.906 125.879 119.914 0.099 0.000 2.583 309 V HA 0.002 4.123 4.120 0.001 0.000 0.287 309 V C 0.255 176.394 176.094 0.074 0.000 1.051 309 V CA 0.136 62.461 62.300 0.041 0.000 1.010 309 V CB 0.622 32.429 31.823 -0.025 0.000 0.988 309 V HN 0.749 nan 8.190 nan 0.000 0.478 310 Y N 3.018 123.233 120.300 -0.141 0.000 2.441 310 Y HA 0.500 5.051 4.550 0.001 0.000 0.266 310 Y C -0.133 175.657 175.900 -0.183 0.000 1.093 310 Y CA -0.689 57.199 58.100 -0.354 0.000 1.246 310 Y CB 0.330 38.254 38.460 -0.894 0.000 1.262 310 Y HN 0.412 nan 8.280 nan 0.000 0.518 311 Y N 1.539 121.450 120.300 -0.648 0.000 2.470 311 Y HA 0.687 5.237 4.550 0.001 0.000 0.341 311 Y C -1.574 174.098 175.900 -0.380 0.000 1.021 311 Y CA -2.141 55.664 58.100 -0.491 0.000 1.025 311 Y CB 1.735 39.837 38.460 -0.596 0.000 1.266 311 Y HN -0.007 nan 8.280 nan 0.000 0.448 312 I N 4.792 124.974 120.570 -0.648 0.000 2.533 312 I HA 0.404 4.575 4.170 0.001 0.000 0.290 312 I C -1.082 174.670 176.117 -0.609 0.000 1.056 312 I CA -0.671 60.351 61.300 -0.462 0.000 1.057 312 I CB 2.239 40.055 38.000 -0.306 0.000 1.240 312 I HN 0.580 nan 8.210 nan 0.000 0.423 313 N N 4.302 122.690 118.700 -0.520 0.000 2.361 313 N HA 0.610 5.350 4.740 0.001 0.000 0.302 313 N C -0.300 174.825 175.510 -0.642 0.000 1.074 313 N CA -0.509 52.049 53.050 -0.821 0.000 0.850 313 N CB 1.143 38.832 38.487 -1.331 0.000 1.228 313 N HN 0.587 nan 8.380 nan 0.000 0.491 314 F N -2.062 117.849 119.950 -0.065 0.000 2.619 314 F HA -0.333 4.194 4.527 0.000 0.000 0.604 314 F C 0.410 176.187 175.800 -0.038 0.000 0.498 314 F CA 0.860 58.835 58.000 -0.042 0.000 0.749 314 F CB -1.953 37.029 39.000 -0.029 0.000 1.621 314 F HN 0.338 nan 8.300 nan 0.000 0.256 315 T N 1.533 116.143 114.554 0.093 0.000 2.841 315 T HA 0.461 4.811 4.350 0.001 0.000 0.283 315 T C 0.290 175.007 174.700 0.030 0.000 1.000 315 T CA -0.120 62.020 62.100 0.067 0.000 0.977 315 T CB 2.076 70.995 68.868 0.085 0.000 0.979 315 T HN 0.277 nan 8.240 nan 0.000 0.446 316 D N 1.130 121.563 120.400 0.054 0.000 2.519 316 D HA 0.056 4.696 4.640 0.001 0.000 0.238 316 D C -0.308 176.052 176.300 0.101 0.000 1.192 316 D CA -0.289 53.730 54.000 0.032 0.000 0.835 316 D CB -0.330 40.486 40.800 0.026 0.000 0.975 316 D HN 0.373 nan 8.370 nan 0.000 0.490 317 F N 0.964 120.870 119.950 -0.074 0.000 2.671 317 F HA 0.542 5.069 4.527 0.001 0.000 0.332 317 F C -1.341 174.422 175.800 -0.062 0.000 1.189 317 F CA -0.800 57.165 58.000 -0.058 0.000 0.988 317 F CB 1.653 40.629 39.000 -0.040 0.000 1.258 317 F HN 0.023 nan 8.300 nan 0.000 0.471 318 A N 4.089 126.666 122.820 -0.405 0.000 2.317 318 A HA 0.815 5.136 4.320 0.001 0.000 0.327 318 A C -0.756 176.515 177.584 -0.522 0.000 1.178 318 A CA -0.405 51.446 52.037 -0.311 0.000 0.817 318 A CB 1.507 20.390 19.000 -0.195 0.000 1.189 318 A HN 0.723 nan 8.150 nan 0.000 0.489 319 S N 0.535 116.071 115.700 -0.273 0.000 2.550 319 S HA 0.785 5.255 4.470 0.001 0.000 0.270 319 S C -1.571 173.029 174.600 0.001 0.000 1.145 319 S CA -0.448 57.605 58.200 -0.245 0.000 0.852 319 S CB 1.224 64.329 63.200 -0.157 0.000 1.119 319 S HN 1.637 nan 8.310 nan 0.000 0.465 320 Y N 0.221 120.470 120.300 -0.085 0.000 2.609 320 Y HA 0.801 5.352 4.550 0.001 0.000 0.336 320 Y C -1.299 174.565 175.900 -0.060 0.000 1.129 320 Y CA -0.949 57.114 58.100 -0.062 0.000 1.040 320 Y CB 0.754 39.166 38.460 -0.080 0.000 1.310 320 Y HN 0.588 nan 8.280 nan 0.000 0.460 321 E N 1.440 121.750 120.200 0.183 0.000 2.212 321 E HA 0.597 4.948 4.350 0.001 0.000 0.268 321 E C -1.497 175.193 176.600 0.151 0.000 0.902 321 E CA -1.391 55.058 56.400 0.081 0.000 0.779 321 E CB 2.939 32.670 29.700 0.052 0.000 1.172 321 E HN 0.535 nan 8.360 nan 0.000 0.409 322 V N 3.670 123.636 119.914 0.086 0.000 2.368 322 V HA 0.145 4.266 4.120 0.001 0.000 0.266 322 V C -0.034 176.132 176.094 0.120 0.000 1.045 322 V CA -0.510 61.833 62.300 0.072 0.000 0.899 322 V CB 0.614 32.486 31.823 0.081 0.000 1.006 322 V HN 0.442 nan 8.190 nan 0.000 0.470 323 V N 4.106 124.072 119.914 0.087 0.000 2.532 323 V HA 0.744 4.864 4.120 0.001 0.000 0.295 323 V C -0.291 175.859 176.094 0.093 0.000 1.041 323 V CA -0.650 61.709 62.300 0.097 0.000 0.926 323 V CB 1.775 33.632 31.823 0.056 0.000 0.992 323 V HN 0.381 nan 8.190 nan 0.000 0.457 324 V N 3.816 123.778 119.914 0.079 0.000 2.378 324 V HA 0.453 4.573 4.120 0.001 0.000 0.288 324 V C -0.167 175.935 176.094 0.012 0.000 1.016 324 V CA -0.227 62.087 62.300 0.024 0.000 0.840 324 V CB 0.737 32.535 31.823 -0.043 0.000 0.994 324 V HN 1.080 nan 8.190 nan 0.000 0.431 325 D N 4.036 124.439 120.400 0.006 0.000 2.689 325 D HA -0.201 4.440 4.640 0.001 0.000 0.237 325 D C 0.975 177.279 176.300 0.008 0.000 1.148 325 D CA 1.359 55.359 54.000 0.000 0.000 0.656 325 D CB -0.748 40.048 40.800 -0.008 0.000 1.050 325 D HN 1.035 nan 8.370 nan 0.000 0.426 326 E N -2.993 117.216 120.200 0.015 0.000 3.680 326 E HA -0.277 4.073 4.350 0.001 0.000 0.309 326 E C 0.024 176.641 176.600 0.027 0.000 0.793 326 E CA 1.142 57.553 56.400 0.018 0.000 1.083 326 E CB -0.381 29.324 29.700 0.008 0.000 1.548 326 E HN 0.303 nan 8.360 nan 0.000 0.456 327 K N 0.930 121.351 120.400 0.033 0.000 2.211 327 K HA 0.348 4.669 4.320 0.001 0.000 0.275 327 K C -2.533 174.112 176.600 0.075 0.000 1.024 327 K CA -2.364 53.950 56.287 0.044 0.000 0.887 327 K CB 0.938 33.460 32.500 0.037 0.000 1.084 327 K HN -0.119 nan 8.250 nan 0.000 0.463 328 P HA 0.040 nan 4.420 nan 0.000 0.268 328 P C -0.093 177.317 177.300 0.184 0.000 1.205 328 P CA -0.084 63.077 63.100 0.102 0.000 0.771 328 P CB 0.355 32.092 31.700 0.062 0.000 0.858 329 F N 3.668 123.622 119.950 0.006 0.000 2.522 329 F HA 0.351 4.879 4.527 0.001 0.000 0.275 329 F C -0.428 175.372 175.800 -0.001 0.000 0.890 329 F CA 0.628 58.633 58.000 0.008 0.000 1.157 329 F CB -0.148 38.860 39.000 0.013 0.000 1.117 329 F HN 0.026 nan 8.300 nan 0.000 0.787 330 L N 1.860 122.887 121.223 -0.327 0.000 2.334 330 L HA 0.523 4.864 4.340 0.001 0.000 0.273 330 L C -0.783 175.962 176.870 -0.208 0.000 1.013 330 L CA -0.657 53.940 54.840 -0.406 0.000 0.816 330 L CB 1.831 43.608 42.059 -0.470 0.000 1.278 330 L HN 0.172 nan 8.230 nan 0.000 0.431 331 Q N 1.394 121.060 119.800 -0.224 0.000 2.347 331 Q HA 0.460 4.800 4.340 0.001 0.000 0.271 331 Q C -1.893 173.912 176.000 -0.325 0.000 1.064 331 Q CA -0.520 55.142 55.803 -0.236 0.000 0.800 331 Q CB 2.912 31.572 28.738 -0.129 0.000 1.304 331 Q HN 0.742 nan 8.270 nan 0.000 0.438 332 C N 3.159 122.136 119.300 -0.537 0.000 2.364 332 C HA 0.832 5.293 4.460 0.001 0.000 0.324 332 C C -0.558 174.139 174.990 -0.487 0.000 1.234 332 C CA -0.002 58.675 59.018 -0.569 0.000 1.417 332 C CB 0.577 27.750 27.740 -0.945 0.000 2.101 332 C HN 0.843 nan 8.230 nan 0.000 0.466 333 T N 3.065 117.422 114.554 -0.328 0.000 2.876 333 T HA 0.735 5.085 4.350 0.001 0.000 0.289 333 T C -0.878 173.647 174.700 -0.292 0.000 1.014 333 T CA -0.674 61.197 62.100 -0.382 0.000 0.986 333 T CB 1.568 70.225 68.868 -0.353 0.000 1.021 333 T HN 0.947 nan 8.240 nan 0.000 0.458 334 R N 1.415 121.714 120.500 -0.335 0.000 2.564 334 R HA 0.597 4.937 4.340 0.001 0.000 0.284 334 R C -1.316 174.841 176.300 -0.238 0.000 1.031 334 R CA -0.434 55.540 56.100 -0.211 0.000 0.904 334 R CB 1.987 32.212 30.300 -0.124 0.000 1.199 334 R HN 0.694 nan 8.270 nan 0.000 0.443 335 S N 4.780 120.394 115.700 -0.143 0.000 2.438 335 S HA 0.523 4.993 4.470 0.001 0.000 0.293 335 S C -0.399 174.160 174.600 -0.067 0.000 1.141 335 S CA -0.443 57.704 58.200 -0.088 0.000 1.080 335 S CB 0.413 63.606 63.200 -0.011 0.000 0.978 335 S HN 0.428 nan 8.310 nan 0.000 0.479 336 I N 1.669 122.191 120.570 -0.080 0.000 2.785 336 I HA 0.334 4.504 4.170 0.001 0.000 0.302 336 I C 0.362 176.424 176.117 -0.092 0.000 1.069 336 I CA -0.887 60.363 61.300 -0.083 0.000 1.045 336 I CB 1.684 39.620 38.000 -0.107 0.000 1.236 336 I HN 0.475 nan 8.210 nan 0.000 0.429 337 E N 1.677 121.825 120.200 -0.087 0.000 2.529 337 E HA -0.089 4.261 4.350 0.001 0.000 0.259 337 E C 0.940 177.434 176.600 -0.176 0.000 0.966 337 E CA 0.298 56.639 56.400 -0.098 0.000 0.937 337 E CB 0.796 30.452 29.700 -0.073 0.000 0.923 337 E HN 0.771 nan 8.360 nan 0.000 0.468 338 T N 0.636 115.089 114.554 -0.169 0.000 2.951 338 T HA -0.055 4.295 4.350 0.001 0.000 0.268 338 T C 1.639 176.129 174.700 -0.351 0.000 1.073 338 T CA 0.892 62.840 62.100 -0.254 0.000 1.134 338 T CB -0.049 68.726 68.868 -0.154 0.000 0.884 338 T HN 0.494 nan 8.240 nan 0.000 0.479 339 G N 2.258 110.926 108.800 -0.219 0.000 2.394 339 G HA2 0.083 4.043 3.960 0.001 0.000 0.215 339 G HA3 0.083 4.043 3.960 0.001 0.000 0.215 339 G C 0.632 175.449 174.900 -0.138 0.000 1.165 339 G CA 0.615 45.626 45.100 -0.149 0.000 0.784 339 G HN 0.836 nan 8.290 nan 0.000 0.535 340 K N -1.079 119.227 120.400 -0.157 0.000 2.433 340 K HA 0.544 4.865 4.320 0.001 0.000 0.252 340 K C -0.981 175.675 176.600 0.095 0.000 1.015 340 K CA -0.731 55.599 56.287 0.070 0.000 0.860 340 K CB 1.050 33.587 32.500 0.061 0.000 1.359 340 K HN -0.146 nan 8.250 nan 0.000 0.452 341 T N 0.496 115.209 114.554 0.265 0.000 2.871 341 T HA 0.089 4.440 4.350 0.001 0.000 0.296 341 T C -0.761 173.972 174.700 0.055 0.000 0.998 341 T CA 0.313 62.534 62.100 0.201 0.000 1.162 341 T CB -0.853 68.115 68.868 0.165 0.000 0.947 341 T HN 0.658 nan 8.240 nan 0.000 0.536 342 N N 3.798 122.476 118.700 -0.037 0.000 2.747 342 N HA 0.177 4.918 4.740 0.001 0.000 0.262 342 N C -1.748 173.744 175.510 -0.030 0.000 1.261 342 N CA -0.503 52.541 53.050 -0.009 0.000 0.809 342 N CB 0.793 39.267 38.487 -0.021 0.000 1.450 342 N HN 0.539 nan 8.380 nan 0.000 0.560 343 Y N 1.513 121.885 120.300 0.120 0.000 2.496 343 Y HA 0.173 4.723 4.550 0.001 0.000 0.334 343 Y C 0.420 176.369 175.900 0.081 0.000 1.080 343 Y CA 0.178 58.348 58.100 0.116 0.000 1.355 343 Y CB 0.328 38.831 38.460 0.070 0.000 1.193 343 Y HN 0.345 nan 8.280 nan 0.000 0.523 344 N N 1.718 120.539 118.700 0.202 0.000 2.478 344 N HA 0.133 4.873 4.740 0.001 0.000 0.291 344 N C -1.177 174.410 175.510 0.127 0.000 1.090 344 N CA -0.545 52.584 53.050 0.130 0.000 0.911 344 N CB 1.911 40.438 38.487 0.066 0.000 1.546 344 N HN 0.546 nan 8.380 nan 0.000 0.500 345 T N -0.958 113.671 114.554 0.125 0.000 2.869 345 T HA 0.423 4.774 4.350 0.001 0.000 0.295 345 T C 0.190 174.964 174.700 0.124 0.000 0.987 345 T CA -0.367 61.805 62.100 0.120 0.000 1.109 345 T CB 0.156 69.100 68.868 0.127 0.000 0.932 345 T HN 0.397 nan 8.240 nan 0.000 0.518 346 C N 4.480 123.866 119.300 0.143 0.000 2.335 346 C HA 0.489 4.950 4.460 0.001 0.000 0.318 346 C C -0.647 174.492 174.990 0.248 0.000 1.150 346 C CA -1.153 57.968 59.018 0.170 0.000 1.466 346 C CB -1.510 26.334 27.740 0.175 0.000 2.024 346 C HN 0.958 nan 8.230 nan 0.000 0.429 347 Y N 2.157 122.512 120.300 0.091 0.000 2.352 347 Y HA 0.717 5.267 4.550 0.001 0.000 0.339 347 Y C 0.268 176.223 175.900 0.091 0.000 0.992 347 Y CA 0.270 58.442 58.100 0.120 0.000 1.100 347 Y CB 1.461 39.997 38.460 0.126 0.000 1.192 347 Y HN 0.622 nan 8.280 nan 0.000 0.458 348 T N 3.788 118.148 114.554 -0.323 0.000 2.843 348 T HA 0.895 5.245 4.350 0.001 0.000 0.302 348 T C -1.876 172.599 174.700 -0.374 0.000 1.232 348 T CA -0.056 61.915 62.100 -0.216 0.000 1.009 348 T CB 1.128 69.887 68.868 -0.181 0.000 1.254 348 T HN 1.151 nan 8.240 nan 0.000 0.504 349 A N 0.424 123.143 122.820 -0.170 0.000 2.583 349 A HA 0.878 5.199 4.320 0.001 0.000 0.292 349 A C -0.375 177.103 177.584 -0.177 0.000 1.045 349 A CA -0.072 51.839 52.037 -0.210 0.000 0.672 349 A CB 1.024 19.985 19.000 -0.065 0.000 1.283 349 A HN 1.672 nan 8.150 nan 0.000 0.419 350 G N -0.978 107.638 108.800 -0.307 0.000 2.466 350 G HA2 0.670 4.631 3.960 0.001 0.000 0.291 350 G HA3 0.670 4.631 3.960 0.001 0.000 0.291 350 G C -1.388 173.644 174.900 0.221 0.000 1.460 350 G CA 0.166 45.269 45.100 0.005 0.000 0.791 350 G HN 1.643 nan 8.290 nan 0.000 0.505 351 V N -0.706 119.478 119.914 0.449 0.000 2.532 351 V HA 0.741 4.861 4.120 0.001 0.000 0.295 351 V C 0.742 177.055 176.094 0.366 0.000 1.041 351 V CA -0.533 62.034 62.300 0.445 0.000 0.926 351 V CB 0.274 32.334 31.823 0.394 0.000 0.992 351 V HN 1.540 nan 8.190 nan 0.000 0.457 352 C N 3.047 122.459 119.300 0.185 0.000 3.291 352 C HA 0.810 5.270 4.460 0.001 0.000 0.316 352 C C -0.826 174.195 174.990 0.052 0.000 1.391 352 C CA -1.111 57.898 59.018 -0.016 0.000 1.394 352 C CB 0.946 28.380 27.740 -0.509 0.000 1.744 352 C HN 0.835 nan 8.230 nan 0.000 0.461 353 L N 1.733 122.961 121.223 0.009 0.000 2.282 353 L HA 0.725 5.066 4.340 0.001 0.000 0.288 353 L C -0.474 176.421 176.870 0.042 0.000 1.033 353 L CA -0.338 54.536 54.840 0.057 0.000 0.807 353 L CB 1.021 43.101 42.059 0.034 0.000 1.209 353 L HN 0.597 nan 8.230 nan 0.000 0.423 354 L N 3.268 124.574 121.223 0.138 0.000 2.370 354 L HA 0.590 4.930 4.340 0.001 0.000 0.266 354 L C -0.382 176.540 176.870 0.088 0.000 1.002 354 L CA -1.069 53.811 54.840 0.068 0.000 0.818 354 L CB 2.277 44.319 42.059 -0.028 0.000 1.325 354 L HN 0.477 nan 8.230 nan 0.000 0.418 355 K N 1.282 121.697 120.400 0.025 0.000 2.098 355 K HA 0.612 4.933 4.320 0.001 0.000 0.258 355 K C -0.238 176.367 176.600 0.008 0.000 0.973 355 K CA -0.577 55.724 56.287 0.024 0.000 0.898 355 K CB 1.925 34.429 32.500 0.007 0.000 1.057 355 K HN 0.686 nan 8.250 nan 0.000 0.447 356 A N 1.717 124.545 122.820 0.014 0.000 2.531 356 A HA 0.070 4.390 4.320 0.001 0.000 0.236 356 A C 0.394 177.974 177.584 -0.008 0.000 1.062 356 A CA 0.443 52.481 52.037 0.001 0.000 0.760 356 A CB -0.208 18.794 19.000 0.004 0.000 0.995 356 A HN 0.852 nan 8.150 nan 0.000 0.501 357 R N -0.892 119.602 120.500 -0.010 0.000 3.840 357 R HA -0.149 4.192 4.340 0.001 0.000 0.464 357 R C 0.016 176.309 176.300 -0.011 0.000 0.986 357 R CA 1.510 57.610 56.100 -0.001 0.000 1.305 357 R CB -1.695 28.606 30.300 0.002 0.000 1.950 357 R HN 0.910 nan 8.270 nan 0.000 0.526 358 Q N 1.356 121.137 119.800 -0.030 0.000 2.340 358 Q HA 0.296 4.637 4.340 0.001 0.000 0.249 358 Q C -0.451 175.528 176.000 -0.034 0.000 0.957 358 Q CA 0.377 56.157 55.803 -0.039 0.000 0.882 358 Q CB 0.955 29.658 28.738 -0.059 0.000 1.235 358 Q HN 0.044 nan 8.270 nan 0.000 0.439 359 K N 2.331 122.721 120.400 -0.017 0.000 2.376 359 K HA 0.504 4.825 4.320 0.001 0.000 0.257 359 K C -0.886 175.736 176.600 0.036 0.000 0.939 359 K CA -0.363 55.934 56.287 0.016 0.000 0.809 359 K CB 1.458 33.959 32.500 0.003 0.000 1.121 359 K HN 0.442 nan 8.250 nan 0.000 0.425 360 I N 1.841 122.462 120.570 0.085 0.000 2.525 360 I HA 0.712 4.883 4.170 0.001 0.000 0.301 360 I C -0.300 175.943 176.117 0.210 0.000 0.992 360 I CA -0.751 60.641 61.300 0.153 0.000 1.162 360 I CB 1.939 40.069 38.000 0.218 0.000 1.332 360 I HN 0.655 nan 8.210 nan 0.000 0.458 361 A N 3.975 126.851 122.820 0.092 0.000 2.612 361 A HA 0.724 5.045 4.320 0.001 0.000 0.293 361 A C -1.487 175.938 177.584 -0.265 0.000 1.075 361 A CA -0.538 51.466 52.037 -0.054 0.000 0.680 361 A CB 1.571 20.587 19.000 0.027 0.000 1.279 361 A HN 0.347 nan 8.150 nan 0.000 0.411 362 V N 1.775 121.461 119.914 -0.381 0.000 2.350 362 V HA 0.472 4.593 4.120 0.001 0.000 0.276 362 V C 0.166 176.185 176.094 -0.124 0.000 1.028 362 V CA -0.304 61.804 62.300 -0.321 0.000 0.860 362 V CB 1.140 32.684 31.823 -0.466 0.000 0.990 362 V HN 0.776 nan 8.190 nan 0.000 0.453 363 K N 6.017 126.400 120.400 -0.028 0.000 2.425 363 K HA 0.503 4.823 4.320 0.001 0.000 0.259 363 K C -0.387 176.257 176.600 0.073 0.000 0.978 363 K CA -0.724 55.574 56.287 0.017 0.000 0.883 363 K CB 0.853 33.373 32.500 0.034 0.000 1.110 363 K HN 0.509 nan 8.250 nan 0.000 0.436 364 M N 3.553 123.180 119.600 0.045 0.000 2.240 364 M HA 0.065 4.546 4.480 0.001 0.000 0.333 364 M C 0.480 176.836 176.300 0.093 0.000 1.110 364 M CA -0.489 54.858 55.300 0.080 0.000 1.173 364 M CB 0.597 33.208 32.600 0.018 0.000 1.458 364 M HN 0.433 nan 8.290 nan 0.000 0.458 365 V N 0.048 120.028 119.914 0.109 0.000 2.843 365 V HA 0.062 4.182 4.120 0.001 0.000 0.305 365 V C 0.665 176.830 176.094 0.120 0.000 1.065 365 V CA -0.515 61.863 62.300 0.129 0.000 1.116 365 V CB 0.051 31.978 31.823 0.173 0.000 0.968 365 V HN 0.807 nan 8.190 nan 0.000 0.487 366 H N 3.924 123.024 119.070 0.050 0.000 3.160 366 H HA 0.577 5.133 4.556 0.001 0.000 0.257 366 H C -0.003 175.355 175.328 0.050 0.000 1.140 366 H CA 0.630 56.701 56.048 0.037 0.000 1.492 366 H CB 0.280 30.058 29.762 0.027 0.000 1.529 366 H HN 1.137 nan 8.280 nan 0.000 0.490 367 A N 4.168 126.827 122.820 -0.269 0.000 2.601 367 A HA 0.110 4.430 4.320 0.001 0.000 0.291 367 A C -0.757 176.722 177.584 -0.175 0.000 1.075 367 A CA -0.855 51.079 52.037 -0.172 0.000 0.671 367 A CB 1.156 20.145 19.000 -0.018 0.000 1.277 367 A HN 0.606 nan 8.150 nan 0.000 0.417 368 D N 1.315 121.657 120.400 -0.098 0.000 2.671 368 D HA 0.335 4.975 4.640 0.001 0.000 0.228 368 D C -0.449 175.766 176.300 -0.142 0.000 1.102 368 D CA 0.465 54.406 54.000 -0.099 0.000 1.044 368 D CB -0.808 39.957 40.800 -0.058 0.000 1.113 368 D HN 0.375 nan 8.370 nan 0.000 0.480 369 I N 0.857 121.346 120.570 -0.135 0.000 2.412 369 I HA 0.194 4.364 4.170 0.001 0.000 0.296 369 I C 0.431 176.439 176.117 -0.182 0.000 0.987 369 I CA -0.665 60.542 61.300 -0.156 0.000 1.180 369 I CB 1.824 39.754 38.000 -0.117 0.000 1.340 369 I HN -0.079 nan 8.210 nan 0.000 0.455 370 S N 6.296 121.823 115.700 -0.287 0.000 2.462 370 S HA 0.631 5.102 4.470 0.001 0.000 0.294 370 S C -0.338 174.041 174.600 -0.368 0.000 1.144 370 S CA -0.474 57.472 58.200 -0.424 0.000 1.088 370 S CB 1.064 63.744 63.200 -0.866 0.000 1.009 370 S HN 0.315 nan 8.310 nan 0.000 0.484 371 I N 3.003 123.509 120.570 -0.107 0.000 2.474 371 I HA 0.345 4.515 4.170 0.001 0.000 0.294 371 I C -0.295 175.983 176.117 0.268 0.000 1.005 371 I CA -0.777 60.558 61.300 0.059 0.000 1.113 371 I CB 1.735 39.718 38.000 -0.029 0.000 1.289 371 I HN 0.431 nan 8.210 nan 0.000 0.436 372 N N 6.843 125.740 118.700 0.328 0.000 2.439 372 N HA 0.263 5.003 4.740 0.001 0.000 0.249 372 N C -0.244 175.322 175.510 0.093 0.000 1.003 372 N CA -0.297 52.883 53.050 0.217 0.000 0.942 372 N CB 0.831 39.447 38.487 0.214 0.000 1.115 372 N HN 0.466 nan 8.380 nan 0.000 0.505 373 M N 1.523 121.140 119.600 0.027 0.000 3.092 373 M HA 0.066 4.546 4.480 0.001 0.000 0.228 373 M C 0.546 176.844 176.300 -0.002 0.000 1.301 373 M CA -0.021 55.257 55.300 -0.037 0.000 1.216 373 M CB -1.424 31.102 32.600 -0.124 0.000 1.356 373 M HN 0.419 nan 8.290 nan 0.000 0.463 374 S N 0.739 116.460 115.700 0.036 0.000 2.562 374 S HA 0.071 4.542 4.470 0.001 0.000 0.281 374 S C 1.428 176.050 174.600 0.038 0.000 1.333 374 S CA -0.066 58.153 58.200 0.032 0.000 1.052 374 S CB 1.096 64.328 63.200 0.053 0.000 0.884 374 S HN 0.594 nan 8.310 nan 0.000 0.506 375 K N 2.374 122.732 120.400 -0.070 0.000 2.107 375 K HA -0.211 4.110 4.320 0.001 0.000 0.211 375 K C 1.114 177.637 176.600 -0.128 0.000 1.049 375 K CA 2.097 58.266 56.287 -0.197 0.000 0.927 375 K CB -0.204 31.986 32.500 -0.517 0.000 0.714 375 K HN 0.776 nan 8.250 nan 0.000 0.452 376 H N -2.159 117.051 119.070 0.235 0.000 2.639 376 H HA 0.065 4.621 4.556 0.001 0.000 0.267 376 H C 1.855 177.417 175.328 0.389 0.000 0.958 376 H CA 1.411 57.634 56.048 0.290 0.000 1.221 376 H CB 0.642 30.508 29.762 0.174 0.000 1.446 376 H HN 0.408 nan 8.280 nan 0.000 0.512 377 T N -2.018 112.747 114.554 0.351 0.000 3.014 377 T HA 0.096 4.447 4.350 0.001 0.000 0.250 377 T C 0.850 175.604 174.700 0.088 0.000 1.060 377 T CA 0.103 62.349 62.100 0.243 0.000 1.040 377 T CB 0.152 69.122 68.868 0.170 0.000 0.971 377 T HN -0.066 nan 8.240 nan 0.000 0.497 378 T N 3.151 117.784 114.554 0.132 0.000 2.815 378 T HA 0.663 5.013 4.350 0.001 0.000 0.289 378 T C -1.382 173.482 174.700 0.273 0.000 1.000 378 T CA -0.716 61.417 62.100 0.056 0.000 0.958 378 T CB 0.677 69.594 68.868 0.081 0.000 0.944 378 T HN 0.432 nan 8.240 nan 0.000 0.442 379 F N 1.486 121.606 119.950 0.283 0.000 2.711 379 F HA 0.898 5.426 4.527 0.001 0.000 0.313 379 F C -2.078 173.632 175.800 -0.150 0.000 1.141 379 F CA -2.168 55.877 58.000 0.075 0.000 0.941 379 F CB 1.279 40.291 39.000 0.020 0.000 1.349 379 F HN 0.383 nan 8.300 nan 0.000 0.464 380 F N 0.950 120.599 119.950 -0.502 0.000 2.607 380 F HA 0.822 5.349 4.527 0.001 0.000 0.322 380 F C -0.817 174.499 175.800 -0.807 0.000 1.176 380 F CA -1.270 56.266 58.000 -0.772 0.000 0.977 380 F CB 1.709 39.877 39.000 -1.386 0.000 1.242 380 F HN 0.990 nan 8.300 nan 0.000 0.465 381 G N 2.687 110.803 108.800 -1.140 0.000 2.672 381 G HA2 0.888 4.849 3.960 0.001 0.000 0.292 381 G HA3 0.888 4.849 3.960 0.001 0.000 0.292 381 G C -2.252 171.983 174.900 -1.109 0.000 1.375 381 G CA -0.556 43.725 45.100 -1.365 0.000 0.890 381 G HN 1.226 nan 8.290 nan 0.000 0.476 382 A N 0.251 122.672 122.820 -0.665 0.000 2.517 382 A HA 0.760 5.080 4.320 0.001 0.000 0.297 382 A C -1.203 176.403 177.584 0.037 0.000 1.050 382 A CA -0.503 51.366 52.037 -0.280 0.000 0.694 382 A CB 1.158 19.905 19.000 -0.422 0.000 1.277 382 A HN 0.713 nan 8.150 nan 0.000 0.400 383 I N 1.542 122.329 120.570 0.361 0.000 2.406 383 I HA 0.444 4.615 4.170 0.001 0.000 0.290 383 I C 0.441 176.795 176.117 0.396 0.000 0.999 383 I CA -0.536 60.996 61.300 0.386 0.000 1.124 383 I CB 1.926 40.128 38.000 0.336 0.000 1.289 383 I HN 0.762 nan 8.210 nan 0.000 0.441 384 R N 6.016 126.701 120.500 0.309 0.000 2.272 384 R HA 0.303 4.643 4.340 0.001 0.000 0.334 384 R C 0.433 176.675 176.300 -0.096 0.000 1.117 384 R CA -0.206 55.792 56.100 -0.169 0.000 0.966 384 R CB 0.459 30.601 30.300 -0.264 0.000 1.049 384 R HN 0.763 nan 8.270 nan 0.000 0.477 385 L N 2.905 124.070 121.223 -0.098 0.000 2.109 385 L HA 0.137 4.477 4.340 0.001 0.000 0.207 385 L C 1.338 178.164 176.870 -0.073 0.000 1.086 385 L CA 1.284 56.100 54.840 -0.039 0.000 0.760 385 L CB -0.144 41.914 42.059 -0.001 0.000 0.910 385 L HN 0.912 nan 8.230 nan 0.000 0.437 386 G N -1.541 107.179 108.800 -0.133 0.000 2.392 386 G HA2 0.125 4.085 3.960 0.001 0.000 0.260 386 G HA3 0.125 4.085 3.960 0.001 0.000 0.260 386 G C -1.438 173.379 174.900 -0.138 0.000 1.226 386 G CA -0.777 44.255 45.100 -0.113 0.000 0.913 386 G HN 0.016 nan 8.290 nan 0.000 0.483 387 E N -0.063 120.085 120.200 -0.086 0.000 2.392 387 E HA 0.489 4.840 4.350 0.001 0.000 0.256 387 E C 0.372 176.938 176.600 -0.056 0.000 1.145 387 E CA 0.115 56.473 56.400 -0.069 0.000 0.929 387 E CB 1.045 30.720 29.700 -0.041 0.000 0.998 387 E HN 0.722 nan 8.360 nan 0.000 0.442 388 A N 2.201 125.001 122.820 -0.033 0.000 2.304 388 A HA 0.422 4.742 4.320 0.001 0.000 0.301 388 A C -2.210 175.372 177.584 -0.003 0.000 1.132 388 A CA -1.511 50.521 52.037 -0.009 0.000 0.819 388 A CB -0.032 18.976 19.000 0.012 0.000 1.094 388 A HN 0.347 nan 8.150 nan 0.000 0.492 389 P HA 0.376 nan 4.420 nan 0.000 0.262 389 P C 0.208 177.511 177.300 0.006 0.000 1.182 389 P CA 1.814 64.917 63.100 0.006 0.000 0.761 389 P CB 0.383 32.090 31.700 0.012 0.000 0.795 390 A N 0.000 122.822 122.820 0.004 0.000 2.254 390 A HA 0.000 4.320 4.320 0.001 0.000 0.244 390 A CA 0.000 52.039 52.037 0.004 0.000 0.836 390 A CB 0.000 19.004 19.000 0.006 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486