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 1i8i_1_B DATA FIRST_RESID 301 DATA SEQUENCE QVKLQQSGGG LVKPGASLKL ScVTSGFTFR KFGMSWVRQT SDKCLEWVAS DATA SEQUENCE ISTGGYNTYY SDNVKGRFTI SRENAKNTLY LQMSSLKSED TALYYcTRGY DATA SEQUENCE SSTSYAMDYW GQGTTVTVS 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.940 176.000 -0.099 0.000 1.003 301 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 301 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 302 V N 3.885 123.662 119.914 -0.228 0.000 2.485 302 V HA 0.193 4.313 4.120 -0.000 0.000 0.287 302 V C -0.227 175.733 176.094 -0.223 0.000 1.022 302 V CA 0.552 62.678 62.300 -0.289 0.000 1.067 302 V CB 0.893 32.208 31.823 -0.847 0.000 0.967 302 V HN 0.070 nan 8.190 nan 0.000 0.479 303 K N 6.139 126.497 120.400 -0.070 0.000 2.345 303 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 303 K C -1.023 175.586 176.600 0.014 0.000 0.934 303 K CA -0.506 55.760 56.287 -0.034 0.000 0.801 303 K CB 2.484 34.966 32.500 -0.029 0.000 1.137 303 K HN 0.477 nan 8.250 nan 0.000 0.424 304 L N 2.922 124.163 121.223 0.029 0.000 2.324 304 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 304 L C -0.238 176.653 176.870 0.036 0.000 1.012 304 L CA -0.961 53.901 54.840 0.037 0.000 0.859 304 L CB 1.424 43.517 42.059 0.055 0.000 1.224 304 L HN 0.408 nan 8.230 nan 0.000 0.429 305 Q N 3.314 123.120 119.800 0.009 0.000 2.331 305 Q HA 0.332 4.672 4.340 -0.000 0.000 0.257 305 Q C -0.846 175.178 176.000 0.040 0.000 0.957 305 Q CA 0.014 55.832 55.803 0.025 0.000 0.923 305 Q CB 1.279 30.017 28.738 0.000 0.000 1.212 305 Q HN 0.495 nan 8.270 nan 0.000 0.443 306 Q N 1.578 121.428 119.800 0.084 0.000 2.215 306 Q HA 0.801 5.141 4.340 -0.000 0.000 0.256 306 Q C -0.871 175.196 176.000 0.111 0.000 0.972 306 Q CA -0.717 55.165 55.803 0.132 0.000 0.889 306 Q CB 1.871 30.728 28.738 0.198 0.000 1.281 306 Q HN 0.725 nan 8.270 nan 0.000 0.456 307 S N -1.045 114.733 115.700 0.130 0.000 2.552 307 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 307 S C -0.384 174.259 174.600 0.071 0.000 1.150 307 S CA -0.194 58.057 58.200 0.085 0.000 0.849 307 S CB 1.809 65.047 63.200 0.062 0.000 1.113 307 S HN 0.942 nan 8.310 nan 0.000 0.458 308 G N 0.183 109.001 108.800 0.029 0.000 2.155 308 G HA2 0.097 4.057 3.960 -0.000 0.000 0.135 308 G HA3 0.097 4.057 3.960 -0.000 0.000 0.135 308 G C 0.272 175.140 174.900 -0.054 0.000 1.023 308 G CA 0.025 45.119 45.100 -0.009 0.000 0.688 308 G HN 1.080 nan 8.290 nan 0.000 0.499 309 G N -0.834 107.941 108.800 -0.041 0.000 2.714 309 G HA2 1.022 4.982 3.960 -0.000 0.000 0.197 309 G HA3 1.022 4.982 3.960 -0.000 0.000 0.197 309 G C 0.675 175.538 174.900 -0.061 0.000 1.449 309 G CA 0.494 45.551 45.100 -0.071 0.000 1.065 309 G HN 1.892 nan 8.290 nan 0.000 0.575 310 G N -2.263 106.507 108.800 -0.050 0.000 2.359 310 G HA2 0.461 4.421 3.960 -0.000 0.000 0.303 310 G HA3 0.461 4.421 3.960 -0.000 0.000 0.303 310 G C -1.855 173.023 174.900 -0.035 0.000 1.293 310 G CA -0.171 44.907 45.100 -0.037 0.000 0.964 310 G HN 1.412 nan 8.290 nan 0.000 0.531 311 L N 0.626 121.833 121.223 -0.026 0.000 2.307 311 L HA 0.882 5.222 4.340 -0.000 0.000 0.284 311 L C 0.289 177.142 176.870 -0.027 0.000 1.023 311 L CA -0.671 54.157 54.840 -0.019 0.000 0.810 311 L CB 1.493 43.546 42.059 -0.010 0.000 1.231 311 L HN 1.609 nan 8.230 nan 0.000 0.423 312 V N 1.388 121.285 119.914 -0.028 0.000 3.130 312 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 312 V C -0.414 175.668 176.094 -0.021 0.000 1.158 312 V CA -1.137 61.144 62.300 -0.033 0.000 1.029 312 V CB 1.690 33.482 31.823 -0.053 0.000 1.057 312 V HN 0.750 nan 8.190 nan 0.000 0.436 313 K N 1.213 121.601 120.400 -0.021 0.000 2.098 313 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 313 K C -2.648 173.945 176.600 -0.012 0.000 0.999 313 K CA -1.708 54.571 56.287 -0.013 0.000 0.924 313 K CB 1.086 33.578 32.500 -0.014 0.000 1.028 313 K HN 0.513 nan 8.250 nan 0.000 0.466 314 P HA -0.027 nan 4.420 nan 0.000 0.268 314 P C 0.428 177.725 177.300 -0.005 0.000 1.204 314 P CA 0.760 63.861 63.100 0.000 0.000 0.768 314 P CB 0.585 32.288 31.700 0.005 0.000 0.842 315 G N 1.423 110.220 108.800 -0.005 0.000 2.232 315 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 315 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 315 G C 0.560 175.446 174.900 -0.023 0.000 0.996 315 G CA 0.051 45.145 45.100 -0.011 0.000 0.626 315 G HN 0.824 nan 8.290 nan 0.000 0.509 316 A N -0.105 122.696 122.820 -0.032 0.000 2.281 316 A HA 0.774 5.094 4.320 -0.000 0.000 0.271 316 A C 0.712 178.251 177.584 -0.074 0.000 1.196 316 A CA 1.228 53.235 52.037 -0.051 0.000 0.807 316 A CB 0.422 19.389 19.000 -0.056 0.000 1.138 316 A HN 1.220 nan 8.150 nan 0.000 0.506 317 S N -1.375 114.267 115.700 -0.096 0.000 2.548 317 S HA 0.725 5.194 4.470 -0.000 0.000 0.286 317 S C -1.040 173.464 174.600 -0.159 0.000 1.098 317 S CA -0.362 57.757 58.200 -0.136 0.000 0.930 317 S CB 1.213 64.342 63.200 -0.118 0.000 1.070 317 S HN 0.549 nan 8.310 nan 0.000 0.480 318 L N 1.798 122.885 121.223 -0.226 0.000 2.434 318 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 318 L C -0.852 175.855 176.870 -0.272 0.000 0.983 318 L CA -0.607 54.093 54.840 -0.234 0.000 0.820 318 L CB 2.362 44.257 42.059 -0.274 0.000 1.361 318 L HN 0.469 nan 8.230 nan 0.000 0.410 319 K N 3.000 123.275 120.400 -0.208 0.000 2.425 319 K HA 0.459 4.779 4.320 -0.000 0.000 0.259 319 K C -1.498 175.017 176.600 -0.140 0.000 0.978 319 K CA -0.737 55.441 56.287 -0.181 0.000 0.883 319 K CB 1.320 33.747 32.500 -0.122 0.000 1.110 319 K HN 0.314 nan 8.250 nan 0.000 0.436 320 L N 2.599 123.681 121.223 -0.234 0.000 2.349 320 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 320 L C -0.271 176.642 176.870 0.072 0.000 1.115 320 L CA 0.436 55.154 54.840 -0.202 0.000 0.820 320 L CB 1.561 43.252 42.059 -0.613 0.000 1.135 320 L HN 0.593 nan 8.230 nan 0.000 0.445 321 S N 1.275 117.101 115.700 0.209 0.000 2.566 321 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 321 S C -1.240 173.513 174.600 0.255 0.000 1.083 321 S CA -0.617 57.720 58.200 0.228 0.000 0.978 321 S CB 1.930 65.231 63.200 0.168 0.000 1.073 321 S HN 0.690 nan 8.310 nan 0.000 0.491 322 c N 2.986 121.635 118.600 0.081 0.000 2.599 322 c HA 0.693 5.263 4.570 -0.000 0.000 0.354 322 c C -1.082 172.920 174.090 -0.148 0.000 1.092 322 c CA -0.194 56.133 56.329 -0.004 0.000 1.280 322 c CB -0.583 41.862 42.510 -0.109 0.000 1.829 322 c HN 0.691 nan 8.230 nan 0.000 0.454 323 V N 5.781 125.613 119.914 -0.137 0.000 2.513 323 V HA 0.773 4.893 4.120 -0.000 0.000 0.299 323 V C 0.596 176.570 176.094 -0.201 0.000 1.035 323 V CA -0.109 62.057 62.300 -0.223 0.000 0.889 323 V CB 2.201 33.929 31.823 -0.158 0.000 0.988 323 V HN 0.952 nan 8.190 nan 0.000 0.440 324 T N 0.769 115.130 114.554 -0.322 0.000 2.930 324 T HA 0.899 5.249 4.350 -0.000 0.000 0.290 324 T C -0.387 174.119 174.700 -0.324 0.000 1.052 324 T CA -0.457 61.492 62.100 -0.251 0.000 1.017 324 T CB 2.001 70.725 68.868 -0.239 0.000 1.137 324 T HN 0.995 nan 8.240 nan 0.000 0.511 325 S N -1.044 114.513 115.700 -0.238 0.000 2.588 325 S HA 0.708 5.178 4.470 -0.000 0.000 0.269 325 S C 0.497 175.035 174.600 -0.103 0.000 1.157 325 S CA -0.341 57.722 58.200 -0.228 0.000 0.824 325 S CB 0.957 64.078 63.200 -0.133 0.000 1.126 325 S HN 2.474 nan 8.310 nan 0.000 0.464 326 G N 0.474 109.221 108.800 -0.087 0.000 2.171 326 G HA2 0.117 4.077 3.960 -0.000 0.000 0.238 326 G HA3 0.117 4.077 3.960 -0.000 0.000 0.238 326 G C -0.329 174.685 174.900 0.189 0.000 1.039 326 G CA 0.339 45.457 45.100 0.029 0.000 0.759 326 G HN 2.112 nan 8.290 nan 0.000 0.501 327 F N -3.561 116.358 119.950 -0.052 0.000 2.765 327 F HA 0.594 5.121 4.527 0.000 0.000 0.313 327 F C -0.189 175.668 175.800 0.094 0.000 1.136 327 F CA -1.048 56.944 58.000 -0.014 0.000 0.952 327 F CB 0.179 39.073 39.000 -0.176 0.000 1.268 327 F HN 0.087 nan 8.300 nan 0.000 0.441 328 T N 3.790 118.525 114.554 0.300 0.000 2.771 328 T HA 0.042 4.392 4.350 -0.000 0.000 0.277 328 T C 0.793 175.724 174.700 0.385 0.000 0.919 328 T CA 0.174 62.420 62.100 0.243 0.000 1.163 328 T CB -0.352 68.662 68.868 0.242 0.000 0.876 328 T HN 0.588 nan 8.240 nan 0.000 0.545 329 F N 4.591 124.505 119.950 -0.060 0.000 2.091 329 F HA -0.196 4.332 4.527 0.001 0.000 0.299 329 F C 2.344 178.284 175.800 0.233 0.000 1.103 329 F CA 1.432 59.431 58.000 -0.002 0.000 1.228 329 F CB -0.141 38.737 39.000 -0.203 0.000 0.984 329 F HN 0.545 nan 8.300 nan 0.000 0.477 330 R N 0.211 120.784 120.500 0.122 0.000 2.303 330 R HA -0.103 4.237 4.340 -0.000 0.000 0.225 330 R C 1.504 177.803 176.300 -0.001 0.000 1.114 330 R CA 1.296 57.393 56.100 -0.006 0.000 1.007 330 R CB -0.704 29.633 30.300 0.061 0.000 0.861 330 R HN 0.138 nan 8.270 nan 0.000 0.471 331 K N 0.270 120.720 120.400 0.083 0.000 2.459 331 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 331 K C -0.459 175.869 176.600 -0.453 0.000 1.030 331 K CA 0.412 56.609 56.287 -0.151 0.000 1.026 331 K CB 0.194 32.585 32.500 -0.182 0.000 0.809 331 K HN 0.148 nan 8.250 nan 0.000 0.504 332 F N 0.105 120.050 119.950 -0.009 0.000 2.532 332 F HA 0.415 4.942 4.527 -0.000 0.000 0.321 332 F C 1.051 176.807 175.800 -0.072 0.000 1.089 332 F CA -1.153 56.829 58.000 -0.030 0.000 0.926 332 F CB 1.519 40.543 39.000 0.040 0.000 1.168 332 F HN -0.160 nan 8.300 nan 0.000 0.459 333 G N 3.031 111.901 108.800 0.116 0.000 2.476 333 G HA2 0.570 4.530 3.960 -0.000 0.000 0.269 333 G HA3 0.570 4.530 3.960 -0.000 0.000 0.269 333 G C -0.666 174.395 174.900 0.270 0.000 1.195 333 G CA -0.551 44.678 45.100 0.214 0.000 0.843 333 G HN 0.365 nan 8.290 nan 0.000 0.545 334 M N 0.097 119.847 119.600 0.249 0.000 2.644 334 M HA 0.606 5.086 4.480 -0.000 0.000 0.304 334 M C -0.355 175.982 176.300 0.063 0.000 1.215 334 M CA -0.777 54.595 55.300 0.121 0.000 0.871 334 M CB 1.890 34.534 32.600 0.072 0.000 1.740 334 M HN 0.501 nan 8.290 nan 0.000 0.464 335 S N -0.319 115.342 115.700 -0.064 0.000 2.607 335 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 335 S C -2.016 172.474 174.600 -0.183 0.000 1.148 335 S CA -0.852 57.331 58.200 -0.029 0.000 0.833 335 S CB 1.734 65.002 63.200 0.113 0.000 1.130 335 S HN 0.657 nan 8.310 nan 0.000 0.470 336 W N 0.827 122.137 121.300 0.017 0.000 2.632 336 W HA 0.746 5.405 4.660 -0.001 0.000 0.328 336 W C -0.794 175.747 176.519 0.036 0.000 1.044 336 W CA -0.452 56.938 57.345 0.075 0.000 1.225 336 W CB 1.518 31.056 29.460 0.131 0.000 1.396 336 W HN 0.433 nan 8.180 nan 0.000 0.499 337 V N 3.422 123.555 119.914 0.365 0.000 3.040 337 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 337 V C -0.527 175.727 176.094 0.267 0.000 1.115 337 V CA -1.395 61.086 62.300 0.300 0.000 0.998 337 V CB 2.321 34.350 31.823 0.342 0.000 1.042 337 V HN 0.554 nan 8.190 nan 0.000 0.433 338 R N 2.482 123.043 120.500 0.103 0.000 2.604 338 R HA 0.647 4.987 4.340 -0.000 0.000 0.281 338 R C -1.294 175.013 176.300 0.013 0.000 1.020 338 R CA -0.778 55.228 56.100 -0.157 0.000 0.899 338 R CB 2.123 32.029 30.300 -0.658 0.000 1.205 338 R HN 0.697 nan 8.270 nan 0.000 0.450 339 Q N 2.687 122.506 119.800 0.032 0.000 2.314 339 Q HA 0.250 4.590 4.340 -0.000 0.000 0.259 339 Q C -0.618 175.385 176.000 0.005 0.000 0.951 339 Q CA -0.527 55.325 55.803 0.081 0.000 0.909 339 Q CB 1.637 30.491 28.738 0.193 0.000 1.236 339 Q HN 0.796 nan 8.270 nan 0.000 0.444 340 T N 0.190 114.754 114.554 0.016 0.000 2.824 340 T HA 0.196 4.546 4.350 -0.000 0.000 0.277 340 T C 1.147 175.860 174.700 0.022 0.000 0.975 340 T CA -0.379 61.727 62.100 0.011 0.000 0.966 340 T CB 1.132 70.008 68.868 0.015 0.000 1.054 340 T HN 0.581 nan 8.240 nan 0.000 0.533 341 S N 0.880 116.593 115.700 0.022 0.000 2.440 341 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 341 S C 1.135 175.748 174.600 0.022 0.000 1.010 341 S CA 1.182 59.396 58.200 0.023 0.000 0.972 341 S CB -0.614 62.600 63.200 0.023 0.000 0.774 341 S HN 0.954 nan 8.310 nan 0.000 0.501 342 D N 1.225 121.638 120.400 0.022 0.000 2.561 342 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 342 D C 0.652 176.965 176.300 0.022 0.000 1.198 342 D CA -0.140 53.872 54.000 0.020 0.000 0.826 342 D CB -0.774 40.038 40.800 0.019 0.000 0.992 342 D HN 0.531 nan 8.370 nan 0.000 0.490 343 K N -1.987 118.428 120.400 0.026 0.000 3.290 343 K HA -0.316 4.004 4.320 -0.000 0.000 0.309 343 K C -0.333 176.289 176.600 0.036 0.000 1.207 343 K CA 0.933 57.238 56.287 0.030 0.000 0.939 343 K CB -2.556 29.955 32.500 0.019 0.000 1.230 343 K HN 0.308 nan 8.250 nan 0.000 0.428 344 C N 1.332 120.654 119.300 0.037 0.000 2.642 344 C HA 0.261 4.721 4.460 -0.000 0.000 0.420 344 C C 0.836 175.869 174.990 0.070 0.000 1.349 344 C CA -0.445 58.601 59.018 0.047 0.000 1.821 344 C CB -0.399 27.367 27.740 0.043 0.000 2.637 344 C HN 0.389 nan 8.230 nan 0.000 0.605 345 L N 4.266 125.544 121.223 0.092 0.000 2.309 345 L HA 0.520 4.860 4.340 -0.000 0.000 0.282 345 L C 0.130 177.092 176.870 0.154 0.000 1.036 345 L CA 0.149 55.077 54.840 0.145 0.000 0.806 345 L CB 0.956 43.119 42.059 0.174 0.000 1.220 345 L HN 0.673 nan 8.230 nan 0.000 0.429 346 E N 2.621 122.921 120.200 0.166 0.000 2.246 346 E HA 0.136 4.486 4.350 -0.000 0.000 0.266 346 E C -1.660 175.075 176.600 0.225 0.000 0.880 346 E CA -0.785 55.717 56.400 0.170 0.000 0.762 346 E CB 1.605 31.360 29.700 0.091 0.000 1.180 346 E HN 0.496 nan 8.360 nan 0.000 0.416 347 W N 5.573 126.923 121.300 0.083 0.000 2.216 347 W HA 0.236 4.898 4.660 0.002 0.000 0.326 347 W C -0.412 176.167 176.519 0.100 0.000 1.319 347 W CA -0.050 57.347 57.345 0.087 0.000 1.213 347 W CB 1.052 30.543 29.460 0.052 0.000 1.171 347 W HN 0.363 nan 8.180 nan 0.000 0.557 348 V N 4.400 123.902 119.914 -0.686 0.000 2.743 348 V HA 0.490 4.610 4.120 -0.000 0.000 0.237 348 V C 0.609 176.085 176.094 -1.030 0.000 1.113 348 V CA 0.875 62.833 62.300 -0.570 0.000 1.141 348 V CB -0.292 31.519 31.823 -0.021 0.000 0.873 348 V HN 0.749 nan 8.190 nan 0.000 0.486 349 A N -1.016 121.153 122.820 -1.085 0.000 2.599 349 A HA 0.746 5.066 4.320 -0.000 0.000 0.294 349 A C -0.980 176.483 177.584 -0.202 0.000 1.055 349 A CA -0.270 51.372 52.037 -0.659 0.000 0.683 349 A CB 1.622 20.502 19.000 -0.201 0.000 1.278 349 A HN 0.071 nan 8.150 nan 0.000 0.412 350 S N 0.230 115.917 115.700 -0.023 0.000 2.548 350 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 350 S C -1.028 173.532 174.600 -0.066 0.000 1.098 350 S CA -0.422 57.704 58.200 -0.124 0.000 0.930 350 S CB 1.611 64.398 63.200 -0.688 0.000 1.070 350 S HN 0.906 nan 8.310 nan 0.000 0.480 351 I N 2.311 122.899 120.570 0.029 0.000 2.619 351 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 351 I C 0.147 176.446 176.117 0.303 0.000 1.100 351 I CA -0.494 60.889 61.300 0.139 0.000 1.043 351 I CB 1.968 40.027 38.000 0.099 0.000 1.239 351 I HN 0.826 nan 8.210 nan 0.000 0.420 352 S N 3.195 119.083 115.700 0.312 0.000 2.606 352 S HA 0.061 4.531 4.470 -0.000 0.000 0.257 352 S C 1.413 176.091 174.600 0.130 0.000 1.327 352 S CA 0.140 58.502 58.200 0.271 0.000 0.984 352 S CB 0.921 64.270 63.200 0.249 0.000 0.941 352 S HN 0.811 nan 8.310 nan 0.000 0.576 353 T N -1.780 112.814 114.554 0.066 0.000 2.699 353 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 353 T C 1.762 176.470 174.700 0.014 0.000 1.036 353 T CA 1.323 63.420 62.100 -0.006 0.000 1.147 353 T CB -1.299 67.549 68.868 -0.033 0.000 0.862 353 T HN 0.878 nan 8.240 nan 0.000 0.446 354 G N 0.010 108.874 108.800 0.107 0.000 2.838 354 G HA2 0.422 4.382 3.960 -0.000 0.000 0.210 354 G HA3 0.422 4.382 3.960 -0.000 0.000 0.210 354 G C 1.242 176.098 174.900 -0.075 0.000 1.153 354 G CA 0.066 45.235 45.100 0.116 0.000 0.778 354 G HN 1.272 nan 8.290 nan 0.000 0.539 355 G N -0.793 107.997 108.800 -0.017 0.000 2.157 355 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 355 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 355 G C 0.843 175.666 174.900 -0.129 0.000 0.979 355 G CA 0.547 45.604 45.100 -0.072 0.000 0.650 355 G HN 0.444 nan 8.290 nan 0.000 0.529 356 Y N 0.808 121.132 120.300 0.041 0.000 2.509 356 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 356 Y C 1.526 177.429 175.900 0.005 0.000 1.133 356 Y CA 1.096 59.212 58.100 0.027 0.000 1.283 356 Y CB 0.291 38.767 38.460 0.027 0.000 1.001 356 Y HN 0.254 nan 8.280 nan 0.000 0.555 357 N N 0.237 119.019 118.700 0.136 0.000 2.346 357 N HA 0.288 5.028 4.740 -0.000 0.000 0.289 357 N C -0.981 174.436 175.510 -0.156 0.000 1.027 357 N CA -0.133 52.906 53.050 -0.018 0.000 0.864 357 N CB 2.225 40.770 38.487 0.097 0.000 1.370 357 N HN -0.048 nan 8.380 nan 0.000 0.481 358 T N -0.803 113.502 114.554 -0.414 0.000 2.900 358 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 358 T C -1.113 173.080 174.700 -0.845 0.000 1.044 358 T CA -0.571 61.255 62.100 -0.457 0.000 0.995 358 T CB 1.217 69.915 68.868 -0.284 0.000 1.072 358 T HN 0.282 nan 8.240 nan 0.000 0.473 359 Y N 0.143 120.288 120.300 -0.259 0.000 2.499 359 Y HA 0.714 5.264 4.550 0.000 0.000 0.347 359 Y C -0.926 174.775 175.900 -0.332 0.000 0.987 359 Y CA -1.154 56.915 58.100 -0.051 0.000 1.044 359 Y CB 1.992 40.587 38.460 0.225 0.000 1.245 359 Y HN 0.713 nan 8.280 nan 0.000 0.461 360 Y N -0.562 119.879 120.300 0.236 0.000 2.553 360 Y HA 0.474 5.024 4.550 -0.001 0.000 0.347 360 Y C 0.014 175.845 175.900 -0.115 0.000 1.019 360 Y CA -1.444 56.590 58.100 -0.112 0.000 1.032 360 Y CB 2.067 40.492 38.460 -0.058 0.000 1.284 360 Y HN 0.614 nan 8.280 nan 0.000 0.466 361 S N -0.243 115.370 115.700 -0.145 0.000 2.608 361 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 361 S C 0.342 174.988 174.600 0.077 0.000 1.314 361 S CA -0.493 57.759 58.200 0.086 0.000 0.992 361 S CB 0.768 63.976 63.200 0.013 0.000 0.935 361 S HN 0.673 nan 8.310 nan 0.000 0.564 362 D N 0.935 121.391 120.400 0.092 0.000 2.219 362 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 362 D C 1.356 177.638 176.300 -0.029 0.000 0.970 362 D CA 0.794 54.820 54.000 0.043 0.000 0.851 362 D CB -0.554 40.277 40.800 0.051 0.000 0.943 362 D HN 0.490 nan 8.370 nan 0.000 0.488 363 N N 0.389 119.058 118.700 -0.052 0.000 2.184 363 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 363 N C 1.751 177.110 175.510 -0.252 0.000 1.011 363 N CA 1.225 54.202 53.050 -0.122 0.000 0.867 363 N CB 0.085 38.498 38.487 -0.123 0.000 0.993 363 N HN 0.301 nan 8.380 nan 0.000 0.433 364 V N -4.370 115.348 119.914 -0.327 0.000 3.398 364 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 364 V C 0.446 176.300 176.094 -0.401 0.000 1.496 364 V CA -0.472 61.466 62.300 -0.604 0.000 1.044 364 V CB 0.235 31.362 31.823 -1.160 0.000 0.880 364 V HN -0.151 nan 8.190 nan 0.000 0.443 365 K N 1.868 122.121 120.400 -0.246 0.000 2.451 365 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 365 K C 1.413 177.875 176.600 -0.231 0.000 1.020 365 K CA 1.416 57.547 56.287 -0.260 0.000 1.008 365 K CB 0.650 33.102 32.500 -0.079 0.000 0.917 365 K HN 0.873 nan 8.250 nan 0.000 0.478 366 G N 4.358 112.986 108.800 -0.287 0.000 2.320 366 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.242 366 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.242 366 G C 1.054 175.886 174.900 -0.113 0.000 1.033 366 G CA 0.479 45.480 45.100 -0.165 0.000 0.620 366 G HN 0.662 nan 8.290 nan 0.000 0.517 367 R N -1.037 119.416 120.500 -0.079 0.000 2.195 367 R HA 0.386 4.726 4.340 -0.000 0.000 0.197 367 R C 0.261 176.711 176.300 0.250 0.000 0.990 367 R CA 0.309 56.455 56.100 0.076 0.000 1.048 367 R CB 0.244 30.630 30.300 0.143 0.000 0.997 367 R HN 0.279 nan 8.270 nan 0.000 0.502 368 F N 0.510 120.320 119.950 -0.233 0.000 2.458 368 F HA 0.415 4.943 4.527 0.001 0.000 0.330 368 F C 0.246 175.907 175.800 -0.231 0.000 1.082 368 F CA -1.080 56.804 58.000 -0.193 0.000 0.995 368 F CB 1.927 40.862 39.000 -0.109 0.000 1.170 368 F HN -0.311 nan 8.300 nan 0.000 0.478 369 T N 3.766 118.378 114.554 0.097 0.000 2.928 369 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 369 T C -0.798 174.061 174.700 0.266 0.000 1.000 369 T CA -0.416 61.794 62.100 0.183 0.000 0.989 369 T CB 1.685 70.593 68.868 0.065 0.000 1.005 369 T HN 0.511 nan 8.240 nan 0.000 0.442 370 I N 3.384 124.199 120.570 0.408 0.000 2.392 370 I HA 0.698 4.868 4.170 -0.000 0.000 0.295 370 I C -0.193 176.074 176.117 0.249 0.000 0.985 370 I CA 0.065 61.539 61.300 0.290 0.000 1.221 370 I CB 0.807 38.940 38.000 0.223 0.000 1.366 370 I HN 0.827 nan 8.210 nan 0.000 0.467 371 S N 6.397 122.275 115.700 0.298 0.000 2.656 371 S HA 0.804 5.274 4.470 -0.000 0.000 0.273 371 S C -1.033 173.770 174.600 0.337 0.000 1.168 371 S CA -1.123 57.237 58.200 0.267 0.000 0.817 371 S CB 2.024 65.365 63.200 0.235 0.000 1.146 371 S HN 0.857 nan 8.310 nan 0.000 0.475 372 R N -0.682 119.993 120.500 0.293 0.000 2.680 372 R HA 0.788 5.128 4.340 -0.000 0.000 0.269 372 R C -1.937 174.542 176.300 0.299 0.000 1.026 372 R CA -0.774 55.519 56.100 0.323 0.000 0.889 372 R CB 1.284 31.771 30.300 0.311 0.000 1.241 372 R HN 0.553 nan 8.270 nan 0.000 0.463 373 E N 1.135 121.518 120.200 0.306 0.000 2.182 373 E HA 0.291 4.641 4.350 -0.000 0.000 0.258 373 E C -0.721 176.033 176.600 0.256 0.000 0.879 373 E CA -0.551 55.988 56.400 0.233 0.000 0.754 373 E CB 1.341 31.163 29.700 0.203 0.000 1.162 373 E HN 0.768 nan 8.360 nan 0.000 0.419 374 N N 2.701 121.560 118.700 0.265 0.000 2.309 374 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 374 N C 1.228 176.866 175.510 0.213 0.000 1.018 374 N CA 0.932 54.189 53.050 0.345 0.000 0.876 374 N CB 0.155 38.767 38.487 0.208 0.000 0.972 374 N HN 0.561 nan 8.380 nan 0.000 0.434 375 A N 1.116 124.005 122.820 0.114 0.000 2.015 375 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 375 A C 1.783 179.368 177.584 0.000 0.000 1.163 375 A CA 1.196 53.265 52.037 0.053 0.000 0.646 375 A CB 0.040 19.067 19.000 0.045 0.000 0.806 375 A HN 0.188 nan 8.150 nan 0.000 0.448 376 K N -0.928 119.457 120.400 -0.026 0.000 2.358 376 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 376 K C -0.370 176.078 176.600 -0.253 0.000 1.030 376 K CA 0.027 56.258 56.287 -0.092 0.000 1.097 376 K CB 0.330 32.807 32.500 -0.038 0.000 0.862 376 K HN 0.373 nan 8.250 nan 0.000 0.534 377 N N 2.145 120.606 118.700 -0.399 0.000 2.740 377 N HA -0.136 4.603 4.740 -0.000 0.000 0.248 377 N C -0.646 174.110 175.510 -1.257 0.000 1.062 377 N CA 1.741 54.157 53.050 -1.056 0.000 0.704 377 N CB -1.466 36.590 38.487 -0.719 0.000 0.968 377 N HN 0.508 nan 8.380 nan 0.000 0.547 378 T N -2.597 111.473 114.554 -0.808 0.000 2.900 378 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 378 T C -0.496 174.011 174.700 -0.321 0.000 1.044 378 T CA -0.982 60.772 62.100 -0.576 0.000 0.995 378 T CB 2.637 71.200 68.868 -0.507 0.000 1.072 378 T HN 0.128 nan 8.240 nan 0.000 0.473 379 L N 2.632 123.705 121.223 -0.250 0.000 2.346 379 L HA 0.788 5.128 4.340 -0.000 0.000 0.274 379 L C -1.854 174.965 176.870 -0.085 0.000 1.007 379 L CA -0.742 54.120 54.840 0.036 0.000 0.818 379 L CB 1.255 43.412 42.059 0.163 0.000 1.284 379 L HN 0.821 nan 8.230 nan 0.000 0.424 380 Y N 4.199 124.752 120.300 0.421 0.000 2.570 380 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 380 Y C -0.958 175.054 175.900 0.186 0.000 1.014 380 Y CA -0.885 57.387 58.100 0.287 0.000 1.063 380 Y CB 1.989 40.513 38.460 0.107 0.000 1.272 380 Y HN 0.490 nan 8.280 nan 0.000 0.477 381 L N 2.273 123.461 121.223 -0.059 0.000 2.457 381 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 381 L C -1.492 175.157 176.870 -0.369 0.000 0.979 381 L CA -0.630 53.952 54.840 -0.430 0.000 0.857 381 L CB 1.472 42.800 42.059 -1.218 0.000 1.213 381 L HN 0.621 nan 8.230 nan 0.000 0.418 382 Q N 5.475 125.132 119.800 -0.239 0.000 2.322 382 Q HA 0.634 4.974 4.340 -0.000 0.000 0.256 382 Q C -0.936 174.817 176.000 -0.413 0.000 0.960 382 Q CA 0.343 55.989 55.803 -0.262 0.000 0.934 382 Q CB 1.572 30.219 28.738 -0.152 0.000 1.200 382 Q HN 0.566 nan 8.270 nan 0.000 0.435 383 M N 1.531 120.793 119.600 -0.564 0.000 2.294 383 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 383 M C -0.489 175.584 176.300 -0.379 0.000 1.079 383 M CA -0.650 54.157 55.300 -0.822 0.000 0.982 383 M CB 1.870 33.749 32.600 -1.200 0.000 1.651 383 M HN 0.677 nan 8.290 nan 0.000 0.437 384 S N 0.505 116.097 115.700 -0.180 0.000 2.677 384 S HA 0.663 5.133 4.470 -0.000 0.000 0.304 384 S C 0.074 174.677 174.600 0.004 0.000 1.108 384 S CA -0.663 57.488 58.200 -0.082 0.000 0.944 384 S CB 1.727 64.892 63.200 -0.057 0.000 1.127 384 S HN 0.771 nan 8.310 nan 0.000 0.511 385 S N -0.000 115.697 115.700 -0.004 0.000 3.614 385 S HA -0.127 4.343 4.470 -0.000 0.000 0.360 385 S C 0.121 174.752 174.600 0.052 0.000 1.023 385 S CA 0.273 58.485 58.200 0.020 0.000 1.114 385 S CB -2.038 61.177 63.200 0.024 0.000 0.907 385 S HN 0.673 nan 8.310 nan 0.000 0.470 386 L N 0.907 122.150 121.223 0.033 0.000 2.513 386 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 386 L C 0.875 177.775 176.870 0.051 0.000 1.187 386 L CA 0.699 55.574 54.840 0.059 0.000 0.895 386 L CB 0.249 42.305 42.059 -0.004 0.000 1.147 386 L HN 0.244 nan 8.230 nan 0.000 0.483 387 K N 1.024 121.468 120.400 0.074 0.000 2.118 387 K HA 0.209 4.529 4.320 -0.000 0.000 0.254 387 K C 1.092 177.725 176.600 0.055 0.000 0.961 387 K CA -0.332 55.986 56.287 0.051 0.000 0.876 387 K CB 1.662 34.188 32.500 0.044 0.000 1.077 387 K HN 0.631 nan 8.250 nan 0.000 0.440 388 S N 0.585 116.309 115.700 0.040 0.000 2.419 388 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 388 S C 1.252 175.884 174.600 0.054 0.000 1.019 388 S CA 1.244 59.469 58.200 0.042 0.000 0.982 388 S CB -0.259 62.958 63.200 0.029 0.000 0.789 388 S HN 0.564 nan 8.310 nan 0.000 0.490 389 E N 1.720 121.950 120.200 0.050 0.000 2.333 389 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 389 E C 1.083 177.730 176.600 0.078 0.000 1.007 389 E CA 1.005 57.434 56.400 0.049 0.000 0.845 389 E CB -0.349 29.369 29.700 0.029 0.000 0.766 389 E HN 0.616 nan 8.360 nan 0.000 0.507 390 D N -0.240 120.235 120.400 0.125 0.000 2.349 390 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 390 D C -0.113 176.344 176.300 0.262 0.000 1.016 390 D CA 0.314 54.454 54.000 0.233 0.000 0.870 390 D CB -0.074 40.915 40.800 0.316 0.000 0.917 390 D HN 0.008 nan 8.370 nan 0.000 0.524 391 T N 1.624 116.274 114.554 0.160 0.000 2.792 391 T HA 0.385 4.735 4.350 -0.000 0.000 0.286 391 T C 0.279 175.064 174.700 0.141 0.000 0.970 391 T CA 0.164 62.351 62.100 0.146 0.000 1.187 391 T CB 0.532 69.449 68.868 0.082 0.000 0.915 391 T HN 0.169 nan 8.240 nan 0.000 0.529 392 A N 3.313 126.247 122.820 0.190 0.000 2.515 392 A HA 0.621 4.941 4.320 -0.000 0.000 0.292 392 A C -1.819 175.817 177.584 0.087 0.000 1.065 392 A CA -0.914 51.153 52.037 0.051 0.000 0.641 392 A CB 0.767 19.677 19.000 -0.151 0.000 1.306 392 A HN 0.642 nan 8.150 nan 0.000 0.441 393 L N 1.211 122.404 121.223 -0.049 0.000 2.255 393 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 393 L C -1.496 175.258 176.870 -0.194 0.000 1.046 393 L CA -0.136 54.648 54.840 -0.094 0.000 0.816 393 L CB -0.010 41.913 42.059 -0.227 0.000 1.197 393 L HN 0.521 nan 8.230 nan 0.000 0.427 394 Y N 4.933 125.177 120.300 -0.094 0.000 2.313 394 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 394 Y C -0.723 175.263 175.900 0.142 0.000 1.071 394 Y CA 0.074 58.228 58.100 0.090 0.000 1.169 394 Y CB 0.806 39.348 38.460 0.137 0.000 1.192 394 Y HN 0.423 nan 8.280 nan 0.000 0.487 395 Y N 1.536 122.142 120.300 0.511 0.000 2.376 395 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 395 Y C -0.023 176.007 175.900 0.218 0.000 0.965 395 Y CA -1.338 56.998 58.100 0.394 0.000 1.078 395 Y CB 1.413 40.139 38.460 0.443 0.000 1.193 395 Y HN 0.671 nan 8.280 nan 0.000 0.452 396 c N 2.937 121.595 118.600 0.096 0.000 2.527 396 c HA 0.778 5.348 4.570 -0.000 0.000 0.396 396 c C 0.203 174.117 174.090 -0.293 0.000 1.289 396 c CA 0.404 56.378 56.329 -0.592 0.000 2.047 396 c CB -0.535 41.626 42.510 -0.582 0.000 2.568 396 c HN 0.908 nan 8.230 nan 0.000 0.573 397 T N 5.105 119.410 114.554 -0.415 0.000 2.900 397 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 397 T C -1.143 173.396 174.700 -0.269 0.000 1.142 397 T CA -0.468 61.371 62.100 -0.435 0.000 1.007 397 T CB 1.188 69.687 68.868 -0.614 0.000 1.156 397 T HN 0.813 nan 8.240 nan 0.000 0.490 398 R N 1.236 121.596 120.500 -0.233 0.000 2.494 398 R HA 0.603 4.943 4.340 -0.000 0.000 0.305 398 R C 0.075 176.349 176.300 -0.044 0.000 0.959 398 R CA -0.490 55.551 56.100 -0.099 0.000 0.864 398 R CB 1.321 31.520 30.300 -0.169 0.000 1.159 398 R HN 0.843 nan 8.270 nan 0.000 0.446 399 G N 3.110 111.972 108.800 0.104 0.000 2.378 399 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.255 399 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.255 399 G C 0.474 175.512 174.900 0.230 0.000 1.270 399 G CA -0.311 44.891 45.100 0.170 0.000 0.876 399 G HN 0.795 nan 8.290 nan 0.000 0.521 400 Y N 0.891 121.199 120.300 0.015 0.000 2.373 400 Y HA 0.383 4.932 4.550 -0.001 0.000 0.293 400 Y C 0.594 176.560 175.900 0.110 0.000 1.129 400 Y CA -0.342 57.779 58.100 0.034 0.000 1.226 400 Y CB 0.314 38.745 38.460 -0.048 0.000 1.000 400 Y HN 0.341 nan 8.280 nan 0.000 0.549 401 S N -0.835 114.597 115.700 -0.447 0.000 2.586 401 S HA 0.273 4.743 4.470 -0.000 0.000 0.296 401 S C 0.420 174.750 174.600 -0.449 0.000 1.120 401 S CA -0.399 57.521 58.200 -0.466 0.000 0.927 401 S CB 1.153 64.001 63.200 -0.586 0.000 1.114 401 S HN 0.324 nan 8.310 nan 0.000 0.453 402 S N 1.478 116.944 115.700 -0.390 0.000 2.717 402 S HA -0.295 4.175 4.470 -0.000 0.000 0.351 402 S C 1.445 175.867 174.600 -0.296 0.000 1.580 402 S CA 2.730 60.728 58.200 -0.336 0.000 1.201 402 S CB -0.588 62.444 63.200 -0.281 0.000 0.932 402 S HN 0.805 nan 8.310 nan 0.000 0.523 403 T N -0.892 113.481 114.554 -0.302 0.000 2.975 403 T HA 0.340 4.690 4.350 -0.000 0.000 0.261 403 T C 0.150 174.680 174.700 -0.283 0.000 0.984 403 T CA 0.432 62.377 62.100 -0.259 0.000 0.911 403 T CB 0.551 69.297 68.868 -0.203 0.000 1.127 403 T HN 0.289 nan 8.240 nan 0.000 0.514 404 S N -0.351 115.167 115.700 -0.304 0.000 2.526 404 S HA 0.522 4.992 4.470 -0.000 0.000 0.293 404 S C -0.676 173.782 174.600 -0.236 0.000 1.092 404 S CA -0.540 57.541 58.200 -0.199 0.000 0.980 404 S CB 0.832 64.066 63.200 0.055 0.000 1.048 404 S HN 0.215 nan 8.310 nan 0.000 0.483 405 Y N 1.922 122.210 120.300 -0.020 0.000 2.466 405 Y HA 0.402 4.952 4.550 -0.001 0.000 0.272 405 Y C 1.440 177.337 175.900 -0.006 0.000 1.169 405 Y CA 0.042 58.131 58.100 -0.018 0.000 1.285 405 Y CB -0.396 38.015 38.460 -0.082 0.000 1.078 405 Y HN 0.740 nan 8.280 nan 0.000 0.523 406 A N 0.720 123.631 122.820 0.151 0.000 2.540 406 A HA 0.248 4.568 4.320 -0.000 0.000 0.239 406 A C 0.027 177.636 177.584 0.041 0.000 1.061 406 A CA -0.094 51.977 52.037 0.056 0.000 0.758 406 A CB -0.260 18.720 19.000 -0.034 0.000 0.991 406 A HN 0.283 nan 8.150 nan 0.000 0.502 407 M N 2.835 122.391 119.600 -0.073 0.000 2.144 407 M HA 0.273 4.753 4.480 -0.000 0.000 0.356 407 M C 0.497 176.713 176.300 -0.139 0.000 1.217 407 M CA -0.240 54.942 55.300 -0.198 0.000 1.087 407 M CB 1.299 33.534 32.600 -0.609 0.000 1.609 407 M HN 0.762 nan 8.290 nan 0.000 0.467 408 D N 1.194 121.494 120.400 -0.166 0.000 2.490 408 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 408 D C -0.355 175.761 176.300 -0.307 0.000 0.979 408 D CA 0.917 54.754 54.000 -0.272 0.000 0.924 408 D CB -0.063 40.508 40.800 -0.383 0.000 1.075 408 D HN 0.426 nan 8.370 nan 0.000 0.488 409 Y N -0.453 119.791 120.300 -0.093 0.000 2.335 409 Y HA 0.451 5.001 4.550 0.001 0.000 0.338 409 Y C -0.703 175.135 175.900 -0.104 0.000 0.977 409 Y CA -1.223 56.863 58.100 -0.024 0.000 1.114 409 Y CB 1.167 39.545 38.460 -0.136 0.000 1.182 409 Y HN -0.137 nan 8.280 nan 0.000 0.463 410 W N 1.412 122.754 121.300 0.071 0.000 2.666 410 W HA 0.689 5.348 4.660 -0.001 0.000 0.334 410 W C 0.435 176.982 176.519 0.046 0.000 1.051 410 W CA -1.257 56.078 57.345 -0.017 0.000 1.224 410 W CB 1.346 30.694 29.460 -0.185 0.000 1.405 410 W HN 0.700 nan 8.180 nan 0.000 0.513 411 G N 1.320 110.306 108.800 0.310 0.000 2.616 411 G HA2 0.177 4.137 3.960 -0.000 0.000 0.268 411 G HA3 0.177 4.137 3.960 -0.000 0.000 0.268 411 G C 0.762 175.895 174.900 0.388 0.000 1.213 411 G CA -0.421 44.845 45.100 0.277 0.000 0.926 411 G HN 0.562 nan 8.290 nan 0.000 0.523 412 Q N -0.342 119.630 119.800 0.286 0.000 2.364 412 Q HA 0.175 4.515 4.340 -0.000 0.000 0.207 412 Q C 0.862 177.064 176.000 0.336 0.000 0.970 412 Q CA 1.044 57.015 55.803 0.279 0.000 0.888 412 Q CB -0.307 28.531 28.738 0.166 0.000 0.951 412 Q HN 1.783 nan 8.270 nan 0.000 0.469 413 G N 0.002 108.985 108.800 0.305 0.000 2.784 413 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 413 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 413 G C -0.976 173.944 174.900 0.032 0.000 1.156 413 G CA -0.281 44.792 45.100 -0.045 0.000 0.757 413 G HN 0.137 nan 8.290 nan 0.000 0.642 414 T N 2.299 116.880 114.554 0.044 0.000 2.847 414 T HA 0.595 4.944 4.350 -0.000 0.000 0.291 414 T C 0.499 175.246 174.700 0.078 0.000 0.998 414 T CA -0.104 62.044 62.100 0.079 0.000 0.967 414 T CB 1.307 70.250 68.868 0.125 0.000 0.954 414 T HN 0.769 nan 8.240 nan 0.000 0.441 415 T N 3.491 118.073 114.554 0.047 0.000 2.853 415 T HA 0.345 4.695 4.350 -0.000 0.000 0.298 415 T C 0.341 175.068 174.700 0.045 0.000 0.978 415 T CA -0.217 61.920 62.100 0.062 0.000 1.152 415 T CB 0.200 69.089 68.868 0.035 0.000 0.914 415 T HN 0.536 nan 8.240 nan 0.000 0.539 416 V N 2.831 122.792 119.914 0.078 0.000 2.555 416 V HA 0.832 4.952 4.120 -0.000 0.000 0.302 416 V C -0.360 175.763 176.094 0.049 0.000 1.038 416 V CA -0.530 61.764 62.300 -0.010 0.000 0.887 416 V CB 2.051 33.765 31.823 -0.182 0.000 0.991 416 V HN 0.821 nan 8.190 nan 0.000 0.434 417 T N 4.950 119.515 114.554 0.018 0.000 2.812 417 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 417 T C -0.558 174.151 174.700 0.016 0.000 0.990 417 T CA -0.460 61.658 62.100 0.030 0.000 0.960 417 T CB 1.517 70.398 68.868 0.021 0.000 0.948 417 T HN 0.737 nan 8.240 nan 0.000 0.438 418 V N 2.741 122.672 119.914 0.028 0.000 2.384 418 V HA 0.821 4.941 4.120 -0.000 0.000 0.287 418 V C 0.038 176.142 176.094 0.016 0.000 1.020 418 V CA -0.238 62.072 62.300 0.016 0.000 0.850 418 V CB 1.412 33.252 31.823 0.028 0.000 0.987 418 V HN 1.003 nan 8.190 nan 0.000 0.436 419 S N 0.000 115.705 115.700 0.008 0.000 2.498 419 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 419 S CA 0.000 58.205 58.200 0.008 0.000 1.107 419 S CB 0.000 63.205 63.200 0.008 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517