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_M 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 0.000 175.997 176.000 -0.005 0.000 1.003 247 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 247 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 248 P HA 0.388 nan 4.420 nan 0.000 0.266 248 P C -0.822 176.506 177.300 0.047 0.000 1.195 248 P CA -0.011 63.096 63.100 0.011 0.000 0.768 248 P CB 0.676 32.388 31.700 0.020 0.000 0.838 249 A N 2.092 124.955 122.820 0.071 0.000 2.324 249 A HA 0.685 5.005 4.320 0.000 0.000 0.330 249 A C -0.275 177.518 177.584 0.348 0.000 1.165 249 A CA -0.474 51.657 52.037 0.157 0.000 0.813 249 A CB 1.025 20.075 19.000 0.083 0.000 1.197 249 A HN 0.493 nan 8.150 nan 0.000 0.484 250 V N -0.302 119.821 119.914 0.350 0.000 3.078 250 V HA 0.914 5.034 4.120 0.000 0.000 0.311 250 V C -0.823 175.262 176.094 -0.014 0.000 1.138 250 V CA -0.770 61.663 62.300 0.220 0.000 1.007 250 V CB 1.195 33.094 31.823 0.126 0.000 1.045 250 V HN 1.504 nan 8.190 nan 0.000 0.432 251 V N 1.955 121.658 119.914 -0.352 0.000 2.686 251 V HA 0.769 4.889 4.120 0.000 0.000 0.306 251 V C -1.623 174.311 176.094 -0.266 0.000 1.065 251 V CA -0.158 61.863 62.300 -0.465 0.000 0.894 251 V CB 1.968 33.170 31.823 -1.035 0.000 1.004 251 V HN 1.379 nan 8.190 nan 0.000 0.424 252 H N 5.740 124.664 119.070 -0.242 0.000 2.924 252 H HA 0.694 5.250 4.556 0.000 0.000 0.333 252 H C -1.480 173.757 175.328 -0.152 0.000 0.979 252 H CA -0.378 55.567 56.048 -0.172 0.000 1.326 252 H CB 1.404 31.151 29.762 -0.026 0.000 1.600 252 H HN 0.708 nan 8.280 nan 0.000 0.520 253 L N 4.988 125.823 121.223 -0.646 0.000 2.334 253 L HA 0.490 4.830 4.340 0.000 0.000 0.276 253 L C -0.239 176.453 176.870 -0.296 0.000 1.014 253 L CA -0.830 53.763 54.840 -0.411 0.000 0.815 253 L CB 1.918 43.657 42.059 -0.532 0.000 1.268 253 L HN 0.685 nan 8.230 nan 0.000 0.428 254 Q N 1.069 120.929 119.800 0.100 0.000 2.528 254 Q HA 0.707 5.048 4.340 0.000 0.000 0.289 254 Q C -0.386 175.861 176.000 0.413 0.000 1.091 254 Q CA -0.991 54.991 55.803 0.298 0.000 0.797 254 Q CB 1.941 30.790 28.738 0.184 0.000 1.466 254 Q HN 0.616 nan 8.270 nan 0.000 0.436 255 G N -0.052 108.911 108.800 0.272 0.000 2.503 255 G HA2 0.283 4.243 3.960 0.000 0.000 0.257 255 G HA3 0.283 4.243 3.960 0.000 0.000 0.257 255 G C 0.040 174.946 174.900 0.010 0.000 1.214 255 G CA -0.153 44.972 45.100 0.042 0.000 0.839 255 G HN 0.765 nan 8.290 nan 0.000 0.559 256 Q N 0.855 120.634 119.800 -0.035 0.000 2.140 256 Q HA 0.276 4.616 4.340 0.000 0.000 0.227 256 Q C 0.829 176.802 176.000 -0.045 0.000 0.798 256 Q CA 0.035 55.821 55.803 -0.029 0.000 0.987 256 Q CB 0.812 29.545 28.738 -0.008 0.000 1.161 256 Q HN 0.574 nan 8.270 nan 0.000 0.480 257 G N 1.373 110.133 108.800 -0.067 0.000 2.736 257 G HA2 0.494 4.455 3.960 0.000 0.000 0.229 257 G HA3 0.494 4.455 3.960 0.000 0.000 0.229 257 G C -0.136 174.732 174.900 -0.053 0.000 1.380 257 G CA 0.054 45.115 45.100 -0.064 0.000 1.040 257 G HN 0.263 nan 8.290 nan 0.000 0.568 258 S N -0.862 114.810 115.700 -0.047 0.000 2.561 258 S HA 0.696 5.166 4.470 0.000 0.000 0.282 258 S C 0.399 174.985 174.600 -0.024 0.000 1.123 258 S CA -0.023 58.155 58.200 -0.037 0.000 1.011 258 S CB 0.605 63.787 63.200 -0.031 0.000 1.244 258 S HN 1.236 nan 8.310 nan 0.000 0.503 259 A N 0.388 123.202 122.820 -0.011 0.000 2.454 259 A HA 0.551 4.871 4.320 0.000 0.000 0.260 259 A C -0.252 177.378 177.584 0.077 0.000 1.106 259 A CA -0.387 51.692 52.037 0.071 0.000 0.780 259 A CB -0.754 18.288 19.000 0.071 0.000 1.044 259 A HN 0.640 nan 8.150 nan 0.000 0.498 260 I N 2.094 122.716 120.570 0.087 0.000 2.354 260 I HA 0.167 4.337 4.170 0.000 0.000 0.292 260 I C -0.057 176.058 176.117 -0.003 0.000 0.989 260 I CA -0.567 60.738 61.300 0.009 0.000 1.188 260 I CB 1.782 39.752 38.000 -0.051 0.000 1.342 260 I HN 0.672 nan 8.210 nan 0.000 0.457 261 Q N 5.346 125.129 119.800 -0.029 0.000 2.361 261 Q HA 0.167 4.507 4.340 0.000 0.000 0.250 261 Q C 0.392 176.349 176.000 -0.072 0.000 1.023 261 Q CA 0.062 55.828 55.803 -0.062 0.000 0.915 261 Q CB 1.336 30.041 28.738 -0.055 0.000 1.238 261 Q HN 0.605 nan 8.270 nan 0.000 0.451 262 V N 4.623 124.481 119.914 -0.093 0.000 2.332 262 V HA -0.297 3.823 4.120 0.000 0.000 0.248 262 V C 2.110 178.148 176.094 -0.094 0.000 1.055 262 V CA 2.235 64.477 62.300 -0.096 0.000 1.038 262 V CB -0.475 31.282 31.823 -0.110 0.000 0.651 262 V HN 0.840 nan 8.190 nan 0.000 0.450 263 K N 0.214 120.543 120.400 -0.118 0.000 2.059 263 K HA -0.245 4.075 4.320 0.000 0.000 0.212 263 K C 1.772 178.350 176.600 -0.037 0.000 1.050 263 K CA 2.200 58.420 56.287 -0.111 0.000 0.927 263 K CB -0.117 32.320 32.500 -0.105 0.000 0.714 263 K HN 0.534 nan 8.250 nan 0.000 0.447 264 N N -0.286 118.391 118.700 -0.038 0.000 2.407 264 N HA -0.030 4.711 4.740 0.000 0.000 0.182 264 N C 0.532 176.028 175.510 -0.024 0.000 1.079 264 N CA 0.650 53.687 53.050 -0.022 0.000 0.882 264 N CB 0.373 38.846 38.487 -0.024 0.000 1.106 264 N HN 0.199 nan 8.380 nan 0.000 0.461 265 D N 0.479 120.857 120.400 -0.036 0.000 2.327 265 D HA 0.206 4.846 4.640 0.000 0.000 0.205 265 D C 0.504 176.777 176.300 -0.045 0.000 0.989 265 D CA 0.375 54.350 54.000 -0.041 0.000 0.873 265 D CB 0.821 41.590 40.800 -0.051 0.000 0.955 265 D HN 0.139 nan 8.370 nan 0.000 0.515 266 L N -0.215 120.983 121.223 -0.041 0.000 2.303 266 L HA 0.453 4.793 4.340 0.000 0.000 0.266 266 L C 0.058 176.920 176.870 -0.013 0.000 1.011 266 L CA -1.004 53.812 54.840 -0.039 0.000 0.818 266 L CB 2.047 44.072 42.059 -0.056 0.000 1.326 266 L HN -0.232 nan 8.230 nan 0.000 0.435 267 S N -0.329 115.367 115.700 -0.008 0.000 2.456 267 S HA 0.587 5.058 4.470 0.000 0.000 0.316 267 S C 0.616 175.225 174.600 0.016 0.000 1.089 267 S CA 0.111 58.316 58.200 0.008 0.000 1.101 267 S CB 1.274 64.477 63.200 0.004 0.000 0.995 267 S HN 1.084 nan 8.310 nan 0.000 0.468 268 G N 2.582 111.403 108.800 0.035 0.000 2.166 268 G HA2 -0.008 3.952 3.960 0.000 0.000 0.260 268 G HA3 -0.008 3.952 3.960 0.000 0.000 0.260 268 G C 1.264 176.192 174.900 0.046 0.000 0.986 268 G CA 0.542 45.668 45.100 0.043 0.000 0.683 268 G HN 2.450 nan 8.290 nan 0.000 0.527 269 G N -2.603 106.217 108.800 0.034 0.000 2.155 269 G HA2 -0.048 3.912 3.960 0.000 0.000 0.257 269 G HA3 -0.048 3.912 3.960 0.000 0.000 0.257 269 G C 0.435 175.322 174.900 -0.021 0.000 0.983 269 G CA 0.657 45.760 45.100 0.006 0.000 0.676 269 G HN 1.674 nan 8.290 nan 0.000 0.528 270 V N 2.337 122.241 119.914 -0.016 0.000 2.455 270 V HA 0.364 4.485 4.120 0.000 0.000 0.273 270 V C 1.356 177.415 176.094 -0.058 0.000 1.045 270 V CA -0.591 61.698 62.300 -0.019 0.000 0.976 270 V CB 1.353 33.184 31.823 0.012 0.000 0.993 270 V HN 0.330 nan 8.190 nan 0.000 0.475 271 L N 6.210 127.378 121.223 -0.092 0.000 2.499 271 L HA 0.204 4.544 4.340 0.000 0.000 0.273 271 L C 0.451 177.193 176.870 -0.214 0.000 1.195 271 L CA 0.209 54.906 54.840 -0.238 0.000 0.882 271 L CB 0.135 41.987 42.059 -0.344 0.000 1.133 271 L HN 0.930 nan 8.230 nan 0.000 0.483 272 N N 0.784 119.278 118.700 -0.342 0.000 3.283 272 N HA 0.216 4.956 4.740 0.000 0.000 0.338 272 N C -0.251 175.034 175.510 -0.375 0.000 1.517 272 N CA -0.761 52.151 53.050 -0.230 0.000 0.733 272 N CB 0.479 38.930 38.487 -0.061 0.000 1.797 272 N HN 0.469 nan 8.380 nan 0.000 0.637 273 D N -2.164 118.151 120.400 -0.142 0.000 2.837 273 D HA -0.168 4.472 4.640 0.000 0.000 0.230 273 D C -1.253 174.991 176.300 -0.093 0.000 1.152 273 D CA 0.463 54.402 54.000 -0.102 0.000 0.736 273 D CB -1.359 39.364 40.800 -0.127 0.000 1.084 273 D HN 0.477 nan 8.370 nan 0.000 0.429 274 W N 0.618 121.929 121.300 0.018 0.000 2.193 274 W HA 0.254 4.914 4.660 -0.000 0.000 0.338 274 W C 1.215 177.730 176.519 -0.006 0.000 1.310 274 W CA -0.242 57.111 57.345 0.012 0.000 1.243 274 W CB 0.646 30.128 29.460 0.037 0.000 1.165 274 W HN -0.004 nan 8.180 nan 0.000 0.566 275 S N 3.725 119.588 115.700 0.272 0.000 2.442 275 S HA 0.339 4.809 4.470 0.000 0.000 0.297 275 S C -0.237 174.427 174.600 0.106 0.000 1.131 275 S CA -0.954 57.330 58.200 0.140 0.000 1.092 275 S CB 0.409 63.666 63.200 0.096 0.000 0.998 275 S HN 0.482 nan 8.310 nan 0.000 0.478 276 R N 5.555 126.094 120.500 0.064 0.000 2.242 276 R HA 0.299 4.639 4.340 0.000 0.000 0.334 276 R C 0.598 176.920 176.300 0.038 0.000 1.071 276 R CA -0.147 55.966 56.100 0.022 0.000 0.922 276 R CB 0.016 30.322 30.300 0.010 0.000 1.023 276 R HN 0.802 nan 8.270 nan 0.000 0.458 277 I N 1.919 122.519 120.570 0.050 0.000 2.277 277 I HA -0.053 4.117 4.170 0.000 0.000 0.243 277 I C 1.054 177.210 176.117 0.065 0.000 1.094 277 I CA 0.964 62.317 61.300 0.088 0.000 1.393 277 I CB 0.181 38.288 38.000 0.178 0.000 1.078 277 I HN 0.565 nan 8.210 nan 0.000 0.417 278 T N 0.648 115.234 114.554 0.054 0.000 2.923 278 T HA 0.594 4.944 4.350 0.000 0.000 0.311 278 T C -1.273 173.426 174.700 -0.002 0.000 1.183 278 T CA -0.536 61.586 62.100 0.036 0.000 1.020 278 T CB 1.641 70.537 68.868 0.048 0.000 1.165 278 T HN 0.089 nan 8.240 nan 0.000 0.482 279 M N 4.420 124.030 119.600 0.016 0.000 2.333 279 M HA 0.390 4.870 4.480 0.000 0.000 0.286 279 M C -1.844 174.517 176.300 0.102 0.000 1.113 279 M CA -0.709 54.606 55.300 0.024 0.000 0.959 279 M CB 1.724 34.315 32.600 -0.013 0.000 1.776 279 M HN 0.588 nan 8.290 nan 0.000 0.492 280 N N 6.216 125.041 118.700 0.208 0.000 2.415 280 N HA 0.332 5.072 4.740 0.000 0.000 0.246 280 N C -2.133 173.484 175.510 0.179 0.000 1.078 280 N CA -1.685 51.474 53.050 0.181 0.000 0.942 280 N CB 1.258 39.859 38.487 0.191 0.000 1.140 280 N HN 0.411 nan 8.380 nan 0.000 0.501 281 P HA -0.016 nan 4.420 nan 0.000 0.233 281 P C 0.445 177.761 177.300 0.028 0.000 1.167 281 P CA 0.905 64.045 63.100 0.067 0.000 0.770 281 P CB 0.460 32.181 31.700 0.036 0.000 0.837 282 K N -0.636 119.772 120.400 0.013 0.000 2.365 282 K HA 0.026 4.346 4.320 0.000 0.000 0.199 282 K C 1.611 178.167 176.600 -0.074 0.000 1.045 282 K CA 0.725 56.999 56.287 -0.022 0.000 0.962 282 K CB -0.052 32.438 32.500 -0.017 0.000 0.759 282 K HN 0.044 nan 8.250 nan 0.000 0.469 283 V N -0.477 119.358 119.914 -0.131 0.000 3.307 283 V HA 0.177 4.297 4.120 0.000 0.000 0.244 283 V C -0.156 175.641 176.094 -0.494 0.000 1.196 283 V CA 0.340 62.414 62.300 -0.377 0.000 1.132 283 V CB 0.189 31.646 31.823 -0.611 0.000 0.875 283 V HN -0.014 nan 8.190 nan 0.000 0.468 284 F N 0.471 120.430 119.950 0.015 0.000 2.540 284 F HA 0.653 5.180 4.527 0.000 0.000 0.317 284 F C -0.199 175.573 175.800 -0.047 0.000 1.104 284 F CA -1.005 56.982 58.000 -0.022 0.000 0.913 284 F CB 1.857 40.830 39.000 -0.045 0.000 1.170 284 F HN -0.237 nan 8.300 nan 0.000 0.450 285 K N 3.201 123.679 120.400 0.129 0.000 2.426 285 K HA 0.645 4.965 4.320 0.000 0.000 0.254 285 K C -1.992 174.579 176.600 -0.049 0.000 0.936 285 K CA -0.830 55.453 56.287 -0.007 0.000 0.801 285 K CB 1.747 34.214 32.500 -0.056 0.000 1.139 285 K HN 0.649 nan 8.250 nan 0.000 0.424 286 L N 5.074 126.242 121.223 -0.091 0.000 2.272 286 L HA 0.324 4.665 4.340 0.000 0.000 0.289 286 L C -1.023 175.773 176.870 -0.123 0.000 1.032 286 L CA -0.114 54.696 54.840 -0.050 0.000 0.810 286 L CB 0.793 42.843 42.059 -0.016 0.000 1.205 286 L HN 0.663 nan 8.230 nan 0.000 0.422 287 H N 7.046 126.159 119.070 0.072 0.000 2.741 287 H HA 0.247 4.803 4.556 0.000 0.000 0.282 287 H C -1.795 173.590 175.328 0.094 0.000 1.122 287 H CA -1.512 54.580 56.048 0.073 0.000 1.293 287 H CB 1.078 30.882 29.762 0.070 0.000 1.415 287 H HN 0.543 nan 8.280 nan 0.000 0.472 288 P HA -0.052 nan 4.420 nan 0.000 0.219 288 P C 1.440 178.805 177.300 0.107 0.000 1.150 288 P CA 0.976 64.150 63.100 0.122 0.000 0.814 288 P CB 0.494 32.238 31.700 0.073 0.000 0.787 289 R N -0.292 120.268 120.500 0.101 0.000 2.140 289 R HA 0.058 4.398 4.340 0.000 0.000 0.213 289 R C 2.330 178.666 176.300 0.061 0.000 1.059 289 R CA 1.407 57.544 56.100 0.062 0.000 1.000 289 R CB -0.324 30.006 30.300 0.049 0.000 0.910 289 R HN 0.257 nan 8.270 nan 0.000 0.455 290 S N -0.968 114.787 115.700 0.091 0.000 2.528 290 S HA 0.073 4.544 4.470 0.000 0.000 0.219 290 S C 1.421 176.091 174.600 0.115 0.000 0.985 290 S CA 0.509 58.752 58.200 0.071 0.000 0.914 290 S CB 0.635 63.855 63.200 0.033 0.000 0.776 290 S HN 0.438 nan 8.310 nan 0.000 0.526 291 G N 0.968 109.881 108.800 0.189 0.000 2.168 291 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 291 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 291 G C -0.293 174.839 174.900 0.388 0.000 0.997 291 G CA 0.352 45.651 45.100 0.331 0.000 0.708 291 G HN 0.643 nan 8.290 nan 0.000 0.520 292 E N -0.779 119.590 120.200 0.283 0.000 2.283 292 E HA 0.514 4.864 4.350 0.000 0.000 0.278 292 E C -0.151 176.619 176.600 0.284 0.000 1.027 292 E CA -0.781 55.766 56.400 0.245 0.000 0.843 292 E CB 1.432 31.177 29.700 0.073 0.000 1.062 292 E HN 0.161 nan 8.360 nan 0.000 0.401 293 L N 3.438 124.785 121.223 0.207 0.000 2.277 293 L HA 0.206 4.546 4.340 0.000 0.000 0.284 293 L C -0.456 176.475 176.870 0.102 0.000 1.028 293 L CA -0.009 54.865 54.840 0.057 0.000 0.835 293 L CB 0.903 42.806 42.059 -0.259 0.000 1.215 293 L HN 0.483 nan 8.230 nan 0.000 0.425 294 E N 3.833 124.130 120.200 0.162 0.000 2.227 294 E HA 0.454 4.804 4.350 0.000 0.000 0.282 294 E C -0.854 175.791 176.600 0.076 0.000 1.015 294 E CA -0.813 55.660 56.400 0.121 0.000 0.823 294 E CB 1.441 31.263 29.700 0.202 0.000 1.081 294 E HN 0.522 nan 8.360 nan 0.000 0.396 295 V N 3.192 123.084 119.914 -0.037 0.000 2.509 295 V HA 0.253 4.373 4.120 0.000 0.000 0.284 295 V C 0.610 176.651 176.094 -0.089 0.000 1.047 295 V CA -0.341 61.873 62.300 -0.143 0.000 0.952 295 V CB 1.132 32.693 31.823 -0.437 0.000 0.988 295 V HN 0.807 nan 8.190 nan 0.000 0.469 296 L N 4.338 125.505 121.223 -0.093 0.000 2.640 296 L HA 0.353 4.693 4.340 0.000 0.000 0.230 296 L C 0.209 177.058 176.870 -0.035 0.000 1.123 296 L CA 0.230 55.040 54.840 -0.051 0.000 0.900 296 L CB 0.733 42.759 42.059 -0.054 0.000 1.146 296 L HN 0.796 nan 8.230 nan 0.000 0.484 297 V N -5.328 114.575 119.914 -0.019 0.000 3.012 297 V HA 0.482 4.602 4.120 0.000 0.000 0.307 297 V C -0.945 175.206 176.094 0.095 0.000 1.166 297 V CA -1.275 61.036 62.300 0.018 0.000 0.974 297 V CB 1.812 33.632 31.823 -0.005 0.000 1.040 297 V HN -0.161 nan 8.190 nan 0.000 0.428 298 D N 1.609 122.052 120.400 0.072 0.000 2.478 298 D HA 0.526 5.166 4.640 0.000 0.000 0.234 298 D C 0.530 176.933 176.300 0.171 0.000 1.154 298 D CA 2.154 56.219 54.000 0.108 0.000 0.874 298 D CB 0.986 41.816 40.800 0.051 0.000 1.198 298 D HN 1.356 nan 8.370 nan 0.000 0.455 299 G N -0.250 108.706 108.800 0.260 0.000 2.368 299 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 299 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 299 G C -1.206 173.743 174.900 0.081 0.000 1.467 299 G CA -0.835 44.297 45.100 0.054 0.000 0.804 299 G HN 0.306 nan 8.290 nan 0.000 0.535 300 T N 1.257 115.750 114.554 -0.101 0.000 2.729 300 T HA 0.534 4.884 4.350 0.000 0.000 0.296 300 T C -1.125 173.503 174.700 -0.121 0.000 0.928 300 T CA 0.473 62.565 62.100 -0.013 0.000 1.045 300 T CB 0.108 68.974 68.868 -0.005 0.000 0.902 300 T HN 0.304 nan 8.240 nan 0.000 0.500 301 Y N 1.912 122.287 120.300 0.126 0.000 2.409 301 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 301 Y C -0.430 175.639 175.900 0.282 0.000 0.973 301 Y CA -1.545 56.669 58.100 0.189 0.000 1.064 301 Y CB 1.416 39.963 38.460 0.144 0.000 1.207 301 Y HN 0.616 nan 8.280 nan 0.000 0.452 302 F N 4.997 125.130 119.950 0.305 0.000 2.411 302 F HA 0.681 5.208 4.527 0.000 0.000 0.352 302 F C -1.075 174.927 175.800 0.337 0.000 1.123 302 F CA -1.288 56.892 58.000 0.300 0.000 1.044 302 F CB 0.364 39.513 39.000 0.248 0.000 1.135 302 F HN 0.308 nan 8.300 nan 0.000 0.461 303 I N 7.876 128.347 120.570 -0.165 0.000 2.433 303 I HA 0.346 4.516 4.170 0.000 0.000 0.292 303 I C -1.172 174.773 176.117 -0.287 0.000 1.001 303 I CA -0.982 60.253 61.300 -0.108 0.000 1.119 303 I CB 1.500 39.583 38.000 0.138 0.000 1.289 303 I HN 0.596 nan 8.210 nan 0.000 0.438 304 Y N 3.616 123.799 120.300 -0.195 0.000 2.605 304 Y HA 0.882 5.432 4.550 0.000 0.000 0.343 304 Y C -0.596 175.295 175.900 -0.015 0.000 1.036 304 Y CA -1.189 56.793 58.100 -0.197 0.000 1.065 304 Y CB 1.768 40.188 38.460 -0.067 0.000 1.288 304 Y HN 0.535 nan 8.280 nan 0.000 0.481 305 S N 1.366 117.030 115.700 -0.061 0.000 2.543 305 S HA 0.503 4.973 4.470 0.000 0.000 0.274 305 S C -1.799 172.624 174.600 -0.295 0.000 1.149 305 S CA -0.901 57.233 58.200 -0.110 0.000 0.866 305 S CB 1.981 65.090 63.200 -0.153 0.000 1.111 305 S HN 1.023 nan 8.310 nan 0.000 0.457 306 Q N 1.573 121.086 119.800 -0.479 0.000 2.271 306 Q HA 0.655 4.995 4.340 0.000 0.000 0.268 306 Q C -2.103 173.652 176.000 -0.409 0.000 1.021 306 Q CA -0.722 54.782 55.803 -0.498 0.000 0.802 306 Q CB 2.102 30.256 28.738 -0.973 0.000 1.282 306 Q HN 0.740 nan 8.270 nan 0.000 0.431 307 V N 3.484 123.236 119.914 -0.270 0.000 2.444 307 V HA 0.293 4.413 4.120 0.000 0.000 0.294 307 V C -0.497 175.560 176.094 -0.062 0.000 1.022 307 V CA -0.714 61.435 62.300 -0.250 0.000 0.850 307 V CB 1.643 33.159 31.823 -0.512 0.000 0.992 307 V HN 0.801 nan 8.190 nan 0.000 0.426 308 E N 3.994 124.190 120.200 -0.007 0.000 2.003 308 E HA 0.348 4.698 4.350 0.000 0.000 0.279 308 E C -0.706 175.963 176.600 0.116 0.000 1.132 308 E CA -0.292 56.164 56.400 0.093 0.000 0.888 308 E CB 1.014 30.806 29.700 0.153 0.000 1.056 308 E HN 0.539 nan 8.360 nan 0.000 0.399 309 V N 5.752 125.717 119.914 0.085 0.000 2.649 309 V HA 0.008 4.128 4.120 0.000 0.000 0.292 309 V C 0.229 176.375 176.094 0.087 0.000 1.055 309 V CA 0.140 62.466 62.300 0.043 0.000 1.023 309 V CB 0.749 32.561 31.823 -0.019 0.000 0.992 309 V HN 0.793 nan 8.190 nan 0.000 0.480 310 Y N 2.794 123.036 120.300 -0.097 0.000 2.515 310 Y HA 0.550 5.100 4.550 0.000 0.000 0.267 310 Y C -0.471 175.340 175.900 -0.149 0.000 1.058 310 Y CA -0.797 57.139 58.100 -0.273 0.000 1.231 310 Y CB 0.325 38.474 38.460 -0.517 0.000 1.350 310 Y HN 0.433 nan 8.280 nan 0.000 0.554 311 Y N 1.176 121.115 120.300 -0.602 0.000 2.474 311 Y HA 0.638 5.188 4.550 0.000 0.000 0.326 311 Y C -1.664 174.029 175.900 -0.345 0.000 1.160 311 Y CA -1.910 55.910 58.100 -0.467 0.000 1.056 311 Y CB 1.552 39.651 38.460 -0.601 0.000 1.330 311 Y HN 0.016 nan 8.280 nan 0.000 0.447 312 I N 3.665 124.108 120.570 -0.212 0.000 2.865 312 I HA 0.511 4.681 4.170 0.000 0.000 0.302 312 I C -1.198 174.883 176.117 -0.060 0.000 1.140 312 I CA -1.069 60.181 61.300 -0.083 0.000 1.021 312 I CB 2.392 40.323 38.000 -0.114 0.000 1.233 312 I HN 0.484 nan 8.210 nan 0.000 0.427 313 N N 2.716 121.431 118.700 0.025 0.000 2.371 313 N HA 0.579 5.319 4.740 0.000 0.000 0.291 313 N C -0.424 175.131 175.510 0.076 0.000 1.053 313 N CA -0.363 52.647 53.050 -0.066 0.000 0.870 313 N CB 1.590 40.095 38.487 0.029 0.000 1.503 313 N HN 0.686 nan 8.380 nan 0.000 0.485 314 F N -1.661 118.292 119.950 0.005 0.000 2.409 314 F HA -0.299 4.228 4.527 0.000 0.000 0.528 314 F C 0.582 176.390 175.800 0.013 0.000 0.522 314 F CA 1.202 59.208 58.000 0.009 0.000 1.406 314 F CB -1.753 37.255 39.000 0.013 0.000 2.113 314 F HN 0.477 nan 8.300 nan 0.000 0.260 315 T N -2.102 112.543 114.554 0.152 0.000 2.903 315 T HA 0.563 4.913 4.350 0.000 0.000 0.299 315 T C 0.185 174.927 174.700 0.070 0.000 1.093 315 T CA -0.162 62.010 62.100 0.119 0.000 1.002 315 T CB 2.422 71.389 68.868 0.165 0.000 1.127 315 T HN 0.058 nan 8.240 nan 0.000 0.488 316 D N 0.008 120.453 120.400 0.076 0.000 2.339 316 D HA 0.055 4.695 4.640 0.000 0.000 0.217 316 D C 0.129 176.486 176.300 0.094 0.000 1.050 316 D CA -0.460 53.566 54.000 0.043 0.000 0.856 316 D CB -0.208 40.607 40.800 0.025 0.000 0.922 316 D HN 0.428 nan 8.370 nan 0.000 0.518 317 F N 2.236 122.175 119.950 -0.018 0.000 2.423 317 F HA 0.511 5.038 4.527 0.000 0.000 0.356 317 F C -0.175 175.616 175.800 -0.014 0.000 1.170 317 F CA -1.328 56.663 58.000 -0.015 0.000 1.163 317 F CB 0.150 39.147 39.000 -0.006 0.000 1.318 317 F HN -0.010 nan 8.300 nan 0.000 0.569 318 A N 4.527 127.105 122.820 -0.404 0.000 2.274 318 A HA 0.673 4.993 4.320 0.000 0.000 0.309 318 A C -0.335 176.880 177.584 -0.614 0.000 1.226 318 A CA -0.266 51.540 52.037 -0.385 0.000 0.853 318 A CB 0.849 19.731 19.000 -0.198 0.000 1.146 318 A HN 0.670 nan 8.150 nan 0.000 0.518 319 S N 0.939 116.351 115.700 -0.480 0.000 2.550 319 S HA 0.760 5.230 4.470 0.000 0.000 0.270 319 S C -1.439 173.095 174.600 -0.110 0.000 1.145 319 S CA -0.484 57.448 58.200 -0.447 0.000 0.852 319 S CB 1.117 63.901 63.200 -0.694 0.000 1.119 319 S HN 1.469 nan 8.310 nan 0.000 0.465 320 Y N 0.412 120.610 120.300 -0.169 0.000 2.597 320 Y HA 0.824 5.374 4.550 0.000 0.000 0.340 320 Y C -1.242 174.601 175.900 -0.096 0.000 1.097 320 Y CA -0.965 57.065 58.100 -0.116 0.000 1.037 320 Y CB 0.910 39.296 38.460 -0.123 0.000 1.305 320 Y HN 0.560 nan 8.280 nan 0.000 0.463 321 E N 1.586 121.835 120.200 0.082 0.000 2.222 321 E HA 0.545 4.895 4.350 0.000 0.000 0.267 321 E C -1.443 175.211 176.600 0.090 0.000 0.884 321 E CA -1.342 55.057 56.400 -0.002 0.000 0.764 321 E CB 2.901 32.608 29.700 0.013 0.000 1.169 321 E HN 0.548 nan 8.360 nan 0.000 0.413 322 V N 3.767 123.699 119.914 0.029 0.000 2.439 322 V HA 0.119 4.239 4.120 0.000 0.000 0.271 322 V C 0.178 176.332 176.094 0.099 0.000 1.040 322 V CA -0.329 61.992 62.300 0.035 0.000 1.002 322 V CB 0.324 32.155 31.823 0.014 0.000 1.000 322 V HN 0.460 nan 8.190 nan 0.000 0.477 323 V N 4.061 124.029 119.914 0.089 0.000 2.769 323 V HA 0.813 4.933 4.120 0.000 0.000 0.312 323 V C -0.431 175.728 176.094 0.108 0.000 1.058 323 V CA -0.706 61.658 62.300 0.107 0.000 0.952 323 V CB 2.067 33.929 31.823 0.065 0.000 1.019 323 V HN 0.392 nan 8.190 nan 0.000 0.445 324 V N 3.075 123.039 119.914 0.083 0.000 2.407 324 V HA 0.452 4.572 4.120 0.000 0.000 0.291 324 V C -0.423 175.677 176.094 0.010 0.000 1.018 324 V CA -0.325 61.991 62.300 0.026 0.000 0.842 324 V CB 0.974 32.772 31.823 -0.041 0.000 0.996 324 V HN 1.080 nan 8.190 nan 0.000 0.426 325 D N 4.209 124.611 120.400 0.003 0.000 2.704 325 D HA -0.216 4.424 4.640 0.000 0.000 0.232 325 D C 0.933 177.238 176.300 0.007 0.000 1.183 325 D CA 1.412 55.411 54.000 -0.002 0.000 0.647 325 D CB -0.654 40.139 40.800 -0.013 0.000 1.013 325 D HN 1.019 nan 8.370 nan 0.000 0.415 326 E N -2.600 117.610 120.200 0.018 0.000 3.916 326 E HA -0.279 4.071 4.350 0.000 0.000 0.331 326 E C 0.045 176.663 176.600 0.030 0.000 0.729 326 E CA 1.302 57.714 56.400 0.021 0.000 1.222 326 E CB -0.592 29.114 29.700 0.011 0.000 1.633 326 E HN 0.468 nan 8.360 nan 0.000 0.437 327 K N 0.863 121.285 120.400 0.036 0.000 2.182 327 K HA 0.359 4.679 4.320 0.000 0.000 0.262 327 K C -2.682 173.964 176.600 0.076 0.000 0.957 327 K CA -2.194 54.120 56.287 0.046 0.000 0.842 327 K CB 1.291 33.813 32.500 0.036 0.000 1.099 327 K HN -0.208 nan 8.250 nan 0.000 0.438 328 P HA -0.099 nan 4.420 nan 0.000 0.262 328 P C -0.721 176.686 177.300 0.178 0.000 1.182 328 P CA 0.226 63.384 63.100 0.095 0.000 0.761 328 P CB 0.310 32.047 31.700 0.062 0.000 0.795 329 F N 4.619 124.570 119.950 0.001 0.000 2.522 329 F HA 0.341 4.868 4.527 0.000 0.000 0.275 329 F C -0.408 175.390 175.800 -0.004 0.000 0.890 329 F CA 0.629 58.632 58.000 0.005 0.000 1.157 329 F CB -0.266 38.740 39.000 0.010 0.000 1.117 329 F HN 0.026 nan 8.300 nan 0.000 0.787 330 L N 1.650 122.636 121.223 -0.394 0.000 2.330 330 L HA 0.551 4.891 4.340 0.000 0.000 0.271 330 L C -0.827 175.889 176.870 -0.257 0.000 1.013 330 L CA -0.690 53.874 54.840 -0.460 0.000 0.816 330 L CB 1.863 43.562 42.059 -0.600 0.000 1.287 330 L HN 0.206 nan 8.230 nan 0.000 0.435 331 Q N 1.204 120.852 119.800 -0.253 0.000 2.331 331 Q HA 0.476 4.816 4.340 0.000 0.000 0.272 331 Q C -1.895 173.902 176.000 -0.338 0.000 1.062 331 Q CA -0.551 55.090 55.803 -0.270 0.000 0.806 331 Q CB 2.794 31.449 28.738 -0.138 0.000 1.312 331 Q HN 0.750 nan 8.270 nan 0.000 0.431 332 C N 3.235 122.206 119.300 -0.549 0.000 2.369 332 C HA 0.883 5.343 4.460 0.000 0.000 0.322 332 C C -0.417 174.325 174.990 -0.413 0.000 1.258 332 C CA 0.088 58.794 59.018 -0.519 0.000 1.487 332 C CB 0.544 27.758 27.740 -0.877 0.000 2.165 332 C HN 0.859 nan 8.230 nan 0.000 0.483 333 T N 3.329 117.738 114.554 -0.242 0.000 2.907 333 T HA 0.757 5.107 4.350 0.000 0.000 0.292 333 T C -0.879 173.729 174.700 -0.153 0.000 1.043 333 T CA -0.716 61.233 62.100 -0.253 0.000 1.003 333 T CB 1.686 70.475 68.868 -0.131 0.000 1.084 333 T HN 0.985 nan 8.240 nan 0.000 0.483 334 R N 0.858 121.249 120.500 -0.182 0.000 2.561 334 R HA 0.486 4.826 4.340 0.000 0.000 0.266 334 R C -1.434 174.821 176.300 -0.074 0.000 1.091 334 R CA -0.465 55.585 56.100 -0.084 0.000 0.927 334 R CB 2.079 32.346 30.300 -0.055 0.000 1.240 334 R HN 0.761 nan 8.270 nan 0.000 0.449 335 S N 4.532 120.225 115.700 -0.011 0.000 2.465 335 S HA 0.462 4.932 4.470 0.000 0.000 0.279 335 S C -0.133 174.455 174.600 -0.020 0.000 1.201 335 S CA -0.313 57.891 58.200 0.007 0.000 1.053 335 S CB 0.338 63.561 63.200 0.037 0.000 0.953 335 S HN 0.351 nan 8.310 nan 0.000 0.488 336 I N 1.819 122.364 120.570 -0.042 0.000 2.646 336 I HA 0.326 4.496 4.170 0.000 0.000 0.299 336 I C 0.378 176.443 176.117 -0.088 0.000 1.036 336 I CA -0.771 60.489 61.300 -0.068 0.000 1.074 336 I CB 1.773 39.718 38.000 -0.092 0.000 1.258 336 I HN 0.487 nan 8.210 nan 0.000 0.430 337 E N 2.614 122.752 120.200 -0.103 0.000 2.414 337 E HA 0.083 4.434 4.350 0.000 0.000 0.263 337 E C -0.698 175.781 176.600 -0.201 0.000 1.000 337 E CA -0.039 56.287 56.400 -0.124 0.000 0.914 337 E CB 0.794 30.428 29.700 -0.111 0.000 0.948 337 E HN 0.481 nan 8.360 nan 0.000 0.444 338 T N 2.558 116.999 114.554 -0.188 0.000 2.919 338 T HA 0.307 4.657 4.350 0.000 0.000 0.302 338 T C 0.811 175.321 174.700 -0.318 0.000 1.031 338 T CA 0.543 62.491 62.100 -0.254 0.000 1.127 338 T CB 0.962 69.717 68.868 -0.189 0.000 0.952 338 T HN 0.763 nan 8.240 nan 0.000 0.540 339 G N 1.798 110.320 108.800 -0.462 0.000 2.147 339 G HA2 -0.221 3.740 3.960 0.000 0.000 0.244 339 G HA3 -0.221 3.740 3.960 0.000 0.000 0.244 339 G C -0.047 174.623 174.900 -0.384 0.000 1.005 339 G CA 0.464 45.363 45.100 -0.335 0.000 0.713 339 G HN 0.775 nan 8.290 nan 0.000 0.515 340 K N -0.163 119.790 120.400 -0.746 0.000 2.523 340 K HA 0.474 4.794 4.320 0.000 0.000 0.257 340 K C -0.155 176.178 176.600 -0.445 0.000 0.932 340 K CA -0.537 55.512 56.287 -0.398 0.000 0.812 340 K CB 1.128 33.507 32.500 -0.202 0.000 1.326 340 K HN 0.018 nan 8.250 nan 0.000 0.433 341 T N 2.812 117.338 114.554 -0.046 0.000 2.792 341 T HA 0.058 4.408 4.350 0.000 0.000 0.286 341 T C -0.468 174.177 174.700 -0.092 0.000 0.970 341 T CA 0.482 62.593 62.100 0.019 0.000 1.187 341 T CB -0.407 68.520 68.868 0.099 0.000 0.915 341 T HN 0.474 nan 8.240 nan 0.000 0.529 342 N N 2.453 121.057 118.700 -0.160 0.000 2.607 342 N HA 0.218 4.958 4.740 0.000 0.000 0.271 342 N C -1.384 174.082 175.510 -0.072 0.000 1.142 342 N CA -0.513 52.483 53.050 -0.089 0.000 0.810 342 N CB 0.906 39.339 38.487 -0.090 0.000 1.306 342 N HN 0.498 nan 8.380 nan 0.000 0.536 343 Y N 1.548 121.904 120.300 0.093 0.000 2.537 343 Y HA 0.152 4.702 4.550 0.000 0.000 0.339 343 Y C 0.381 176.322 175.900 0.068 0.000 1.066 343 Y CA 0.082 58.242 58.100 0.099 0.000 1.357 343 Y CB 0.249 38.754 38.460 0.075 0.000 1.175 343 Y HN 0.345 nan 8.280 nan 0.000 0.525 344 N N 1.816 120.632 118.700 0.193 0.000 2.454 344 N HA 0.143 4.883 4.740 0.000 0.000 0.291 344 N C -1.074 174.513 175.510 0.127 0.000 1.079 344 N CA -0.538 52.590 53.050 0.131 0.000 0.893 344 N CB 1.913 40.444 38.487 0.073 0.000 1.512 344 N HN 0.540 nan 8.380 nan 0.000 0.497 345 T N -0.974 113.656 114.554 0.126 0.000 2.869 345 T HA 0.394 4.744 4.350 0.000 0.000 0.295 345 T C 0.199 174.974 174.700 0.126 0.000 0.987 345 T CA -0.356 61.813 62.100 0.115 0.000 1.109 345 T CB 0.153 69.095 68.868 0.123 0.000 0.932 345 T HN 0.393 nan 8.240 nan 0.000 0.518 346 C N 4.520 123.903 119.300 0.139 0.000 2.335 346 C HA 0.458 4.918 4.460 0.000 0.000 0.318 346 C C -0.562 174.585 174.990 0.262 0.000 1.150 346 C CA -1.148 57.984 59.018 0.189 0.000 1.466 346 C CB -1.564 26.302 27.740 0.211 0.000 2.024 346 C HN 0.952 nan 8.230 nan 0.000 0.429 347 Y N 2.184 122.548 120.300 0.107 0.000 2.342 347 Y HA 0.706 5.257 4.550 0.000 0.000 0.334 347 Y C 0.390 176.349 175.900 0.098 0.000 1.067 347 Y CA 0.427 58.601 58.100 0.123 0.000 1.128 347 Y CB 1.346 39.883 38.460 0.128 0.000 1.200 347 Y HN 0.618 nan 8.280 nan 0.000 0.464 348 T N 3.566 117.957 114.554 -0.272 0.000 2.792 348 T HA 0.875 5.225 4.350 0.000 0.000 0.303 348 T C -1.940 172.572 174.700 -0.313 0.000 1.310 348 T CA -0.048 61.958 62.100 -0.157 0.000 1.007 348 T CB 1.062 69.827 68.868 -0.172 0.000 1.335 348 T HN 1.145 nan 8.240 nan 0.000 0.504 349 A N 0.289 123.033 122.820 -0.128 0.000 2.590 349 A HA 0.870 5.190 4.320 0.000 0.000 0.294 349 A C -0.363 177.142 177.584 -0.131 0.000 1.046 349 A CA -0.032 51.907 52.037 -0.164 0.000 0.684 349 A CB 1.016 20.040 19.000 0.039 0.000 1.279 349 A HN 1.716 nan 8.150 nan 0.000 0.415 350 G N -1.152 107.504 108.800 -0.240 0.000 2.466 350 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 350 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 350 G C -1.886 173.205 174.900 0.318 0.000 1.460 350 G CA 0.161 45.316 45.100 0.092 0.000 0.791 350 G HN 1.836 nan 8.290 nan 0.000 0.505 351 V N -0.181 120.043 119.914 0.516 0.000 2.547 351 V HA 0.762 4.882 4.120 0.000 0.000 0.299 351 V C 0.278 176.605 176.094 0.389 0.000 1.040 351 V CA 0.021 62.617 62.300 0.493 0.000 0.913 351 V CB 0.809 32.895 31.823 0.438 0.000 0.992 351 V HN 1.616 nan 8.190 nan 0.000 0.449 352 C N 5.045 124.470 119.300 0.209 0.000 3.236 352 C HA 0.692 5.152 4.460 0.000 0.000 0.312 352 C C -0.758 174.267 174.990 0.058 0.000 1.374 352 C CA -1.302 57.711 59.018 -0.009 0.000 1.455 352 C CB 0.920 28.353 27.740 -0.511 0.000 1.834 352 C HN 0.799 nan 8.230 nan 0.000 0.460 353 L N 1.812 123.042 121.223 0.012 0.000 2.276 353 L HA 0.639 4.979 4.340 0.000 0.000 0.286 353 L C -0.411 176.469 176.870 0.017 0.000 1.061 353 L CA -0.188 54.685 54.840 0.055 0.000 0.807 353 L CB 0.800 42.880 42.059 0.035 0.000 1.177 353 L HN 0.592 nan 8.230 nan 0.000 0.429 354 L N 3.515 124.793 121.223 0.092 0.000 2.354 354 L HA 0.580 4.920 4.340 0.000 0.000 0.269 354 L C -0.235 176.653 176.870 0.030 0.000 1.005 354 L CA -1.055 53.779 54.840 -0.010 0.000 0.819 354 L CB 2.221 44.167 42.059 -0.188 0.000 1.311 354 L HN 0.491 nan 8.230 nan 0.000 0.423 355 K N 1.125 121.514 120.400 -0.019 0.000 2.095 355 K HA 0.609 4.929 4.320 0.000 0.000 0.252 355 K C -0.252 176.333 176.600 -0.026 0.000 0.977 355 K CA -0.631 55.654 56.287 -0.003 0.000 0.900 355 K CB 1.832 34.326 32.500 -0.009 0.000 1.060 355 K HN 0.684 nan 8.250 nan 0.000 0.449 356 A N 1.352 124.168 122.820 -0.007 0.000 2.561 356 A HA 0.036 4.356 4.320 0.000 0.000 0.234 356 A C 0.379 177.949 177.584 -0.023 0.000 1.055 356 A CA 0.592 52.619 52.037 -0.016 0.000 0.756 356 A CB -0.278 18.720 19.000 -0.004 0.000 0.986 356 A HN 0.837 nan 8.150 nan 0.000 0.505 357 R N -0.920 119.566 120.500 -0.024 0.000 3.785 357 R HA -0.156 4.184 4.340 0.000 0.000 0.476 357 R C 0.143 176.431 176.300 -0.019 0.000 0.905 357 R CA 1.640 57.735 56.100 -0.008 0.000 1.412 357 R CB -1.666 28.634 30.300 -0.000 0.000 2.077 357 R HN 0.915 nan 8.270 nan 0.000 0.504 358 Q N 1.395 121.166 119.800 -0.049 0.000 2.394 358 Q HA 0.243 4.583 4.340 0.000 0.000 0.248 358 Q C -0.455 175.516 176.000 -0.049 0.000 0.992 358 Q CA 0.522 56.290 55.803 -0.058 0.000 0.888 358 Q CB 0.751 29.436 28.738 -0.089 0.000 1.257 358 Q HN 0.065 nan 8.270 nan 0.000 0.462 359 K N 2.319 122.704 120.400 -0.026 0.000 2.463 359 K HA 0.464 4.784 4.320 0.000 0.000 0.255 359 K C -0.914 175.710 176.600 0.039 0.000 0.942 359 K CA -0.342 55.952 56.287 0.011 0.000 0.814 359 K CB 1.351 33.849 32.500 -0.003 0.000 1.122 359 K HN 0.428 nan 8.250 nan 0.000 0.425 360 I N 2.103 122.725 120.570 0.088 0.000 2.428 360 I HA 0.613 4.783 4.170 0.000 0.000 0.296 360 I C -0.098 176.188 176.117 0.282 0.000 0.985 360 I CA -0.544 60.862 61.300 0.177 0.000 1.260 360 I CB 1.760 39.893 38.000 0.222 0.000 1.389 360 I HN 0.636 nan 8.210 nan 0.000 0.484 361 A N 4.582 127.509 122.820 0.179 0.000 2.587 361 A HA 0.779 5.099 4.320 0.000 0.000 0.293 361 A C -1.331 176.137 177.584 -0.192 0.000 1.087 361 A CA -0.561 51.511 52.037 0.058 0.000 0.692 361 A CB 1.728 20.778 19.000 0.084 0.000 1.291 361 A HN 0.363 nan 8.150 nan 0.000 0.407 362 V N 2.026 121.749 119.914 -0.318 0.000 2.333 362 V HA 0.451 4.571 4.120 0.000 0.000 0.274 362 V C 0.107 176.143 176.094 -0.097 0.000 1.028 362 V CA -0.326 61.802 62.300 -0.287 0.000 0.851 362 V CB 1.045 32.603 31.823 -0.442 0.000 1.000 362 V HN 0.778 nan 8.190 nan 0.000 0.456 363 K N 6.219 126.610 120.400 -0.014 0.000 2.394 363 K HA 0.515 4.835 4.320 0.000 0.000 0.260 363 K C -0.461 176.173 176.600 0.056 0.000 0.967 363 K CA -0.783 55.513 56.287 0.015 0.000 0.855 363 K CB 1.066 33.584 32.500 0.031 0.000 1.101 363 K HN 0.479 nan 8.250 nan 0.000 0.433 364 M N 3.646 123.258 119.600 0.021 0.000 2.243 364 M HA 0.054 4.534 4.480 0.000 0.000 0.341 364 M C 0.602 176.930 176.300 0.047 0.000 1.130 364 M CA -0.446 54.875 55.300 0.035 0.000 1.162 364 M CB 0.428 33.012 32.600 -0.027 0.000 1.497 364 M HN 0.467 nan 8.290 nan 0.000 0.456 365 V N 0.091 120.035 119.914 0.049 0.000 2.924 365 V HA 0.101 4.221 4.120 0.000 0.000 0.305 365 V C 0.663 176.806 176.094 0.082 0.000 1.073 365 V CA -0.564 61.788 62.300 0.086 0.000 1.098 365 V CB 0.283 32.178 31.823 0.120 0.000 1.000 365 V HN 0.809 nan 8.190 nan 0.000 0.484 366 H N 3.588 122.685 119.070 0.045 0.000 3.232 366 H HA 0.599 5.155 4.556 0.000 0.000 0.254 366 H C 0.010 175.364 175.328 0.043 0.000 1.213 366 H CA 0.738 56.804 56.048 0.031 0.000 1.503 366 H CB 0.217 29.991 29.762 0.020 0.000 1.563 366 H HN 1.118 nan 8.280 nan 0.000 0.490 367 A N 3.809 126.504 122.820 -0.209 0.000 2.583 367 A HA 0.165 4.485 4.320 0.000 0.000 0.289 367 A C -0.627 176.857 177.584 -0.166 0.000 1.151 367 A CA -0.854 51.111 52.037 -0.121 0.000 0.695 367 A CB 1.198 20.210 19.000 0.020 0.000 1.290 367 A HN 0.564 nan 8.150 nan 0.000 0.419 368 D N 1.080 121.450 120.400 -0.050 0.000 2.608 368 D HA 0.376 5.016 4.640 0.000 0.000 0.224 368 D C -0.545 175.743 176.300 -0.021 0.000 1.123 368 D CA 0.485 54.474 54.000 -0.018 0.000 1.030 368 D CB -0.807 40.061 40.800 0.113 0.000 1.093 368 D HN 0.363 nan 8.370 nan 0.000 0.497 369 I N 0.967 121.488 120.570 -0.081 0.000 2.493 369 I HA 0.251 4.421 4.170 0.000 0.000 0.298 369 I C 0.266 176.284 176.117 -0.164 0.000 0.998 369 I CA -0.689 60.546 61.300 -0.108 0.000 1.137 369 I CB 1.912 39.848 38.000 -0.107 0.000 1.310 369 I HN -0.022 nan 8.210 nan 0.000 0.445 370 S N 5.913 121.445 115.700 -0.280 0.000 2.549 370 S HA 0.737 5.207 4.470 0.000 0.000 0.297 370 S C -0.502 173.857 174.600 -0.403 0.000 1.115 370 S CA -0.527 57.409 58.200 -0.441 0.000 1.059 370 S CB 1.842 64.493 63.200 -0.915 0.000 1.046 370 S HN 0.339 nan 8.310 nan 0.000 0.506 371 I N 2.013 122.547 120.570 -0.060 0.000 2.802 371 I HA 0.346 4.516 4.170 0.000 0.000 0.298 371 I C -0.960 175.351 176.117 0.323 0.000 1.176 371 I CA -0.646 60.735 61.300 0.135 0.000 1.025 371 I CB 2.275 40.265 38.000 -0.017 0.000 1.243 371 I HN 0.438 nan 8.210 nan 0.000 0.424 372 N N 5.812 124.679 118.700 0.279 0.000 2.485 372 N HA 0.290 5.030 4.740 0.000 0.000 0.243 372 N C -0.554 174.978 175.510 0.038 0.000 0.987 372 N CA -0.376 52.757 53.050 0.140 0.000 0.940 372 N CB 0.709 39.288 38.487 0.152 0.000 1.122 372 N HN 0.399 nan 8.380 nan 0.000 0.509 373 M N 1.845 121.430 119.600 -0.025 0.000 3.709 373 M HA 0.047 4.527 4.480 0.000 0.000 0.197 373 M C 0.413 176.679 176.300 -0.056 0.000 1.511 373 M CA 0.101 55.344 55.300 -0.095 0.000 1.688 373 M CB -1.828 30.669 32.600 -0.171 0.000 1.109 373 M HN 0.434 nan 8.290 nan 0.000 0.561 374 S N 0.204 115.897 115.700 -0.013 0.000 2.651 374 S HA 0.363 4.833 4.470 0.000 0.000 0.291 374 S C 1.193 175.782 174.600 -0.019 0.000 1.141 374 S CA -0.619 57.569 58.200 -0.020 0.000 1.027 374 S CB 1.828 65.026 63.200 -0.004 0.000 1.043 374 S HN 0.571 nan 8.310 nan 0.000 0.530 375 K N 1.001 121.318 120.400 -0.138 0.000 2.063 375 K HA -0.095 4.225 4.320 0.000 0.000 0.208 375 K C 1.160 177.626 176.600 -0.224 0.000 1.048 375 K CA 1.550 57.674 56.287 -0.271 0.000 0.928 375 K CB -0.273 31.895 32.500 -0.554 0.000 0.713 375 K HN 0.659 nan 8.250 nan 0.000 0.442 376 H N -1.135 118.055 119.070 0.201 0.000 2.740 376 H HA 0.095 4.651 4.556 0.000 0.000 0.265 376 H C 1.829 177.369 175.328 0.353 0.000 0.978 376 H CA 1.244 57.449 56.048 0.262 0.000 1.198 376 H CB 0.502 30.361 29.762 0.162 0.000 1.467 376 H HN 0.290 nan 8.280 nan 0.000 0.511 377 T N -1.902 112.838 114.554 0.309 0.000 3.037 377 T HA 0.090 4.440 4.350 0.000 0.000 0.252 377 T C 0.883 175.655 174.700 0.121 0.000 1.073 377 T CA 0.172 62.410 62.100 0.230 0.000 1.091 377 T CB 0.129 69.084 68.868 0.145 0.000 0.935 377 T HN -0.041 nan 8.240 nan 0.000 0.488 378 T N 3.091 117.734 114.554 0.148 0.000 2.847 378 T HA 0.662 5.012 4.350 0.000 0.000 0.291 378 T C -1.298 173.593 174.700 0.318 0.000 0.998 378 T CA -0.762 61.380 62.100 0.071 0.000 0.967 378 T CB 0.843 69.739 68.868 0.046 0.000 0.954 378 T HN 0.428 nan 8.240 nan 0.000 0.441 379 F N 1.240 121.375 119.950 0.308 0.000 2.745 379 F HA 0.920 5.447 4.527 0.000 0.000 0.316 379 F C -2.057 173.682 175.800 -0.102 0.000 1.155 379 F CA -2.135 55.950 58.000 0.142 0.000 0.937 379 F CB 1.405 40.486 39.000 0.136 0.000 1.361 379 F HN 0.396 nan 8.300 nan 0.000 0.472 380 F N 0.972 120.683 119.950 -0.399 0.000 2.881 380 F HA 0.719 5.246 4.527 0.000 0.000 0.348 380 F C -0.858 174.450 175.800 -0.820 0.000 1.240 380 F CA -0.982 56.554 58.000 -0.772 0.000 1.130 380 F CB 1.407 39.514 39.000 -1.489 0.000 1.417 380 F HN 1.039 nan 8.300 nan 0.000 0.585 381 G N 2.382 110.567 108.800 -1.024 0.000 2.725 381 G HA2 0.973 4.933 3.960 0.000 0.000 0.288 381 G HA3 0.973 4.933 3.960 0.000 0.000 0.288 381 G C -2.137 172.185 174.900 -0.964 0.000 1.399 381 G CA -0.437 43.996 45.100 -1.113 0.000 0.859 381 G HN 1.315 nan 8.290 nan 0.000 0.479 382 A N -0.713 121.808 122.820 -0.499 0.000 2.604 382 A HA 0.772 5.092 4.320 0.000 0.000 0.295 382 A C -1.572 176.091 177.584 0.132 0.000 1.067 382 A CA -0.525 51.437 52.037 -0.126 0.000 0.683 382 A CB 1.190 20.095 19.000 -0.158 0.000 1.281 382 A HN 0.803 nan 8.150 nan 0.000 0.407 383 I N 1.034 121.835 120.570 0.386 0.000 2.447 383 I HA 0.428 4.598 4.170 0.000 0.000 0.287 383 I C 0.277 176.578 176.117 0.306 0.000 1.023 383 I CA -0.425 61.096 61.300 0.369 0.000 1.083 383 I CB 1.981 40.181 38.000 0.333 0.000 1.245 383 I HN 0.725 nan 8.210 nan 0.000 0.434 384 R N 5.913 126.532 120.500 0.197 0.000 2.272 384 R HA 0.300 4.640 4.340 0.000 0.000 0.334 384 R C 0.486 176.702 176.300 -0.140 0.000 1.117 384 R CA -0.169 55.761 56.100 -0.283 0.000 0.966 384 R CB 0.434 30.471 30.300 -0.440 0.000 1.049 384 R HN 0.742 nan 8.270 nan 0.000 0.477 385 L N 2.795 123.946 121.223 -0.120 0.000 2.217 385 L HA 0.164 4.504 4.340 0.000 0.000 0.211 385 L C 1.299 178.122 176.870 -0.078 0.000 1.107 385 L CA 1.003 55.811 54.840 -0.053 0.000 0.783 385 L CB -0.068 41.982 42.059 -0.014 0.000 0.919 385 L HN 0.893 nan 8.230 nan 0.000 0.442 386 G N -0.814 107.906 108.800 -0.134 0.000 2.367 386 G HA2 0.056 4.016 3.960 0.000 0.000 0.272 386 G HA3 0.056 4.016 3.960 0.000 0.000 0.272 386 G C -1.363 173.461 174.900 -0.126 0.000 1.271 386 G CA -0.483 44.549 45.100 -0.112 0.000 0.893 386 G HN 0.125 nan 8.290 nan 0.000 0.485 387 E N 0.021 120.176 120.200 -0.075 0.000 2.459 387 E HA 0.427 4.777 4.350 0.000 0.000 0.264 387 E C 0.341 176.923 176.600 -0.031 0.000 1.055 387 E CA 0.225 56.595 56.400 -0.049 0.000 0.957 387 E CB 0.815 30.498 29.700 -0.028 0.000 0.952 387 E HN 1.128 nan 8.360 nan 0.000 0.448 388 A N 3.241 126.057 122.820 -0.006 0.000 2.310 388 A HA 0.409 4.729 4.320 0.000 0.000 0.299 388 A C -2.187 175.404 177.584 0.012 0.000 1.147 388 A CA -1.669 50.378 52.037 0.016 0.000 0.818 388 A CB 0.144 19.167 19.000 0.038 0.000 1.096 388 A HN 0.524 nan 8.150 nan 0.000 0.495 389 P HA 0.352 nan 4.420 nan 0.000 0.263 389 P C 0.492 177.799 177.300 0.012 0.000 1.195 389 P CA 1.538 64.645 63.100 0.012 0.000 0.762 389 P CB 0.376 32.086 31.700 0.016 0.000 0.799 390 A N 0.000 122.825 122.820 0.008 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 52.041 52.037 0.007 0.000 0.836 390 A CB 0.000 19.005 19.000 0.008 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486