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 3knn_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 V N 2.797 122.736 119.914 0.041 0.000 2.540 2 V HA 0.298 4.418 4.120 0.000 0.000 0.297 2 V C 0.023 176.135 176.094 0.029 0.000 1.024 2 V CA 0.711 63.031 62.300 0.034 0.000 1.105 2 V CB -0.016 31.852 31.823 0.076 0.000 0.938 2 V HN 0.854 nan 8.190 nan 0.000 0.482 3 K N 5.881 126.279 120.400 -0.004 0.000 2.307 3 K HA 0.697 5.017 4.320 0.000 0.000 0.239 3 K C -1.107 175.477 176.600 -0.027 0.000 1.083 3 K CA -1.000 55.285 56.287 -0.003 0.000 0.913 3 K CB 2.042 34.535 32.500 -0.012 0.000 1.322 3 K HN 0.602 nan 8.250 nan 0.000 0.514 4 I N 2.154 122.714 120.570 -0.017 0.000 2.529 4 I HA 0.314 4.485 4.170 0.000 0.000 0.284 4 I C -0.338 175.754 176.117 -0.042 0.000 1.088 4 I CA -0.510 60.773 61.300 -0.029 0.000 1.062 4 I CB 1.613 39.623 38.000 0.017 0.000 1.218 4 I HN 0.673 nan 8.210 nan 0.000 0.442 5 R N 4.476 124.936 120.500 -0.066 0.000 3.014 5 R HA 0.645 4.986 4.340 0.000 0.000 0.262 5 R C -2.011 174.223 176.300 -0.111 0.000 1.066 5 R CA -0.896 55.151 56.100 -0.089 0.000 0.939 5 R CB 1.034 31.280 30.300 -0.090 0.000 1.372 5 R HN 0.214 nan 8.270 nan 0.000 0.431 6 L N 0.580 121.714 121.223 -0.148 0.000 2.379 6 L HA 0.703 5.043 4.340 0.000 0.000 0.269 6 L C -0.431 176.331 176.870 -0.179 0.000 1.084 6 L CA -0.101 54.641 54.840 -0.164 0.000 0.802 6 L CB 1.651 43.517 42.059 -0.321 0.000 1.175 6 L HN 0.855 nan 8.230 nan 0.000 0.448 7 A N 2.947 125.654 122.820 -0.189 0.000 2.651 7 A HA 0.423 4.743 4.320 0.000 0.000 0.290 7 A C -0.306 176.967 177.584 -0.519 0.000 1.185 7 A CA -0.689 51.143 52.037 -0.342 0.000 0.746 7 A CB 0.486 19.201 19.000 -0.475 0.000 1.213 7 A HN 0.603 nan 8.150 nan 0.000 0.429 8 R N 1.977 122.395 120.500 -0.137 0.000 2.570 8 R HA 0.394 4.734 4.340 0.000 0.000 0.277 8 R C -1.034 175.057 176.300 -0.349 0.000 1.039 8 R CA 0.796 56.849 56.100 -0.079 0.000 1.065 8 R CB 0.123 30.548 30.300 0.208 0.000 0.964 8 R HN 0.520 nan 8.270 nan 0.000 0.428 9 F N 1.312 121.288 119.950 0.043 0.000 3.305 9 F HA 0.536 5.063 4.527 0.000 0.000 0.292 9 F C 1.221 177.010 175.800 -0.018 0.000 1.516 9 F CA 0.221 58.228 58.000 0.012 0.000 1.010 9 F CB -0.432 38.574 39.000 0.010 0.000 1.738 9 F HN 0.812 nan 8.300 nan 0.000 0.402 10 G N 0.406 109.315 108.800 0.183 0.000 2.697 10 G HA2 -0.095 3.865 3.960 0.000 0.000 0.240 10 G HA3 -0.095 3.865 3.960 0.000 0.000 0.240 10 G C -0.358 174.544 174.900 0.003 0.000 1.346 10 G CA -0.275 44.824 45.100 -0.003 0.000 0.887 10 G HN 0.681 nan 8.290 nan 0.000 0.569 11 S N -0.643 115.044 115.700 -0.021 0.000 2.718 11 S HA 0.565 5.035 4.470 0.000 0.000 0.292 11 S C 0.484 175.065 174.600 -0.031 0.000 1.125 11 S CA -0.397 57.789 58.200 -0.022 0.000 1.013 11 S CB 1.265 64.449 63.200 -0.027 0.000 1.192 11 S HN 0.751 nan 8.310 nan 0.000 0.535 12 K N 1.001 121.361 120.400 -0.067 0.000 2.378 12 K HA 0.065 4.385 4.320 0.000 0.000 0.288 12 K C -0.580 175.942 176.600 -0.131 0.000 1.057 12 K CA 0.230 56.409 56.287 -0.181 0.000 0.971 12 K CB -0.178 32.178 32.500 -0.240 0.000 0.975 12 K HN 0.664 nan 8.250 nan 0.000 0.475 13 H N 0.644 119.708 119.070 -0.009 0.000 3.270 13 H HA -0.187 4.369 4.556 0.000 0.000 0.215 13 H C -0.569 174.744 175.328 -0.024 0.000 1.133 13 H CA 0.587 56.624 56.048 -0.017 0.000 1.150 13 H CB -1.293 28.460 29.762 -0.015 0.000 1.166 13 H HN 0.626 nan 8.280 nan 0.000 0.315 14 N N 1.159 119.904 118.700 0.074 0.000 2.886 14 N HA 0.190 4.930 4.740 0.000 0.000 0.285 14 N C -2.890 172.662 175.510 0.071 0.000 1.706 14 N CA -1.490 51.605 53.050 0.075 0.000 0.904 14 N CB 0.759 39.280 38.487 0.057 0.000 1.224 14 N HN 0.056 nan 8.380 nan 0.000 0.488 15 P HA 0.041 nan 4.420 nan 0.000 0.262 15 P C -1.008 176.015 177.300 -0.462 0.000 1.199 15 P CA 0.617 63.529 63.100 -0.315 0.000 0.763 15 P CB 0.199 31.687 31.700 -0.353 0.000 0.790 16 H N 2.053 120.793 119.070 -0.550 0.000 2.974 16 H HA 0.316 4.873 4.556 0.000 0.000 0.285 16 H C -0.618 174.518 175.328 -0.320 0.000 1.227 16 H CA -0.239 55.595 56.048 -0.355 0.000 1.569 16 H CB 0.063 29.771 29.762 -0.089 0.000 1.648 16 H HN 0.363 nan 8.280 nan 0.000 0.521 17 Y N 1.158 121.479 120.300 0.035 0.000 2.326 17 Y HA 0.465 5.015 4.550 0.000 0.000 0.324 17 Y C 0.722 176.680 175.900 0.097 0.000 1.291 17 Y CA -0.792 57.319 58.100 0.020 0.000 1.348 17 Y CB 1.224 39.767 38.460 0.139 0.000 1.294 17 Y HN 0.292 nan 8.280 nan 0.000 0.525 18 R N 2.106 122.689 120.500 0.139 0.000 2.502 18 R HA 0.345 4.685 4.340 0.000 0.000 0.298 18 R C -1.688 174.630 176.300 0.030 0.000 1.018 18 R CA -0.790 55.398 56.100 0.146 0.000 0.899 18 R CB 0.753 31.163 30.300 0.184 0.000 1.181 18 R HN 0.592 nan 8.270 nan 0.000 0.444 19 I N 5.585 126.195 120.570 0.067 0.000 2.671 19 I HA 0.019 4.189 4.170 0.000 0.000 0.285 19 I C 0.475 176.579 176.117 -0.021 0.000 1.148 19 I CA 0.447 61.746 61.300 -0.002 0.000 1.386 19 I CB 0.274 38.268 38.000 -0.010 0.000 1.406 19 I HN 0.341 nan 8.210 nan 0.000 0.540 20 V N 7.929 127.804 119.914 -0.064 0.000 3.001 20 V HA 0.537 4.657 4.120 0.000 0.000 0.314 20 V C -0.548 175.505 176.094 -0.068 0.000 1.099 20 V CA -0.617 61.659 62.300 -0.041 0.000 0.989 20 V CB 2.774 34.517 31.823 -0.132 0.000 1.040 20 V HN 0.392 nan 8.190 nan 0.000 0.434 21 V N 5.044 124.885 119.914 -0.123 0.000 2.611 21 V HA 0.416 4.536 4.120 0.000 0.000 0.286 21 V C 0.479 176.390 176.094 -0.305 0.000 1.118 21 V CA 0.735 62.852 62.300 -0.306 0.000 1.334 21 V CB 0.163 31.549 31.823 -0.728 0.000 1.555 21 V HN 1.193 nan 8.190 nan 0.000 0.594 22 T N 0.846 115.329 114.554 -0.118 0.000 2.814 22 T HA 0.223 4.573 4.350 0.000 0.000 0.284 22 T C -0.165 174.497 174.700 -0.063 0.000 0.998 22 T CA -0.373 61.690 62.100 -0.062 0.000 0.935 22 T CB 1.331 70.219 68.868 0.034 0.000 1.167 22 T HN 0.622 nan 8.240 nan 0.000 0.545 23 D N -0.039 120.344 120.400 -0.028 0.000 2.210 23 D HA 0.383 5.024 4.640 0.000 0.000 0.249 23 D C 1.209 177.507 176.300 -0.004 0.000 1.078 23 D CA 0.011 54.004 54.000 -0.011 0.000 0.875 23 D CB 1.654 42.456 40.800 0.003 0.000 1.175 23 D HN 0.639 nan 8.370 nan 0.000 0.440 24 A N 5.355 128.173 122.820 -0.002 0.000 1.915 24 A HA -0.267 4.053 4.320 0.000 0.000 0.220 24 A C 1.976 179.560 177.584 -0.000 0.000 1.198 24 A CA 1.510 53.545 52.037 -0.003 0.000 0.647 24 A CB -0.413 18.587 19.000 0.001 0.000 0.825 24 A HN 0.767 nan 8.150 nan 0.000 0.456 25 R N -0.731 119.772 120.500 0.005 0.000 2.293 25 R HA -0.004 4.336 4.340 0.000 0.000 0.219 25 R C 1.109 177.415 176.300 0.010 0.000 1.091 25 R CA 0.350 56.454 56.100 0.007 0.000 1.004 25 R CB -0.190 30.116 30.300 0.010 0.000 0.865 25 R HN 0.499 nan 8.270 nan 0.000 0.469 26 R N 1.586 122.093 120.500 0.011 0.000 2.668 26 R HA 0.077 4.417 4.340 0.000 0.000 0.268 26 R C 0.313 176.622 176.300 0.015 0.000 1.232 26 R CA -0.192 55.919 56.100 0.019 0.000 1.166 26 R CB 0.331 30.649 30.300 0.030 0.000 1.179 26 R HN -0.043 nan 8.270 nan 0.000 0.606 27 K N 0.944 121.358 120.400 0.024 0.000 2.098 27 K HA 0.147 4.467 4.320 0.000 0.000 0.258 27 K C 0.631 177.238 176.600 0.012 0.000 0.973 27 K CA -0.464 55.834 56.287 0.019 0.000 0.898 27 K CB 1.384 33.901 32.500 0.029 0.000 1.057 27 K HN 0.537 nan 8.250 nan 0.000 0.447 28 R N 0.739 121.235 120.500 -0.006 0.000 2.112 28 R HA -0.195 4.145 4.340 0.000 0.000 0.242 28 R C 0.011 176.284 176.300 -0.044 0.000 1.137 28 R CA 2.311 58.391 56.100 -0.035 0.000 0.944 28 R CB -0.041 30.234 30.300 -0.042 0.000 0.857 28 R HN 0.664 nan 8.270 nan 0.000 0.435 29 D N -0.047 120.351 120.400 -0.003 0.000 2.706 29 D HA 0.191 4.832 4.640 0.000 0.000 0.236 29 D C 0.003 176.382 176.300 0.130 0.000 1.231 29 D CA 0.251 54.277 54.000 0.043 0.000 0.828 29 D CB 0.663 41.515 40.800 0.087 0.000 1.015 29 D HN 0.403 nan 8.370 nan 0.000 0.484 30 G N -0.212 108.657 108.800 0.115 0.000 2.568 30 G HA2 0.228 4.188 3.960 0.000 0.000 0.293 30 G HA3 0.228 4.188 3.960 0.000 0.000 0.293 30 G C -0.070 174.970 174.900 0.234 0.000 1.347 30 G CA -0.714 44.473 45.100 0.143 0.000 1.039 30 G HN 0.002 nan 8.290 nan 0.000 0.523 31 K N -0.218 120.284 120.400 0.169 0.000 2.511 31 K HA 0.097 4.417 4.320 0.000 0.000 0.280 31 K C -1.104 175.606 176.600 0.183 0.000 1.008 31 K CA 0.364 56.734 56.287 0.139 0.000 1.050 31 K CB 0.018 32.544 32.500 0.042 0.000 0.889 31 K HN 0.484 nan 8.250 nan 0.000 0.484 32 Y N 3.273 123.581 120.300 0.014 0.000 2.338 32 Y HA 0.298 4.848 4.550 0.000 0.000 0.333 32 Y C 0.637 176.503 175.900 -0.057 0.000 0.968 32 Y CA -1.383 56.703 58.100 -0.023 0.000 1.123 32 Y CB 0.532 38.989 38.460 -0.004 0.000 1.165 32 Y HN 0.392 nan 8.280 nan 0.000 0.452 33 I N 1.180 121.694 120.570 -0.092 0.000 2.285 33 I HA -0.255 3.915 4.170 0.000 0.000 0.253 33 I C 0.706 176.704 176.117 -0.198 0.000 1.104 33 I CA 1.709 62.901 61.300 -0.179 0.000 1.372 33 I CB -0.759 37.064 38.000 -0.295 0.000 1.057 33 I HN 0.930 nan 8.210 nan 0.000 0.431 34 E N -0.137 119.988 120.200 -0.125 0.000 2.478 34 E HA 0.151 4.501 4.350 0.000 0.000 0.293 34 E C -0.810 175.927 176.600 0.229 0.000 1.011 34 E CA -0.602 55.784 56.400 -0.023 0.000 0.834 34 E CB 1.583 31.239 29.700 -0.072 0.000 1.226 34 E HN 0.059 nan 8.360 nan 0.000 0.419 35 K N 5.045 125.646 120.400 0.335 0.000 2.258 35 K HA 0.361 4.681 4.320 0.000 0.000 0.284 35 K C 0.310 177.023 176.600 0.189 0.000 1.051 35 K CA -0.198 56.320 56.287 0.385 0.000 0.923 35 K CB 0.370 33.150 32.500 0.468 0.000 1.046 35 K HN 0.534 nan 8.250 nan 0.000 0.474 36 I N 0.705 121.350 120.570 0.126 0.000 3.114 36 I HA 0.455 4.625 4.170 0.000 0.000 0.326 36 I C -0.337 175.795 176.117 0.025 0.000 1.510 36 I CA -0.670 60.678 61.300 0.080 0.000 0.918 36 I CB 1.057 39.105 38.000 0.080 0.000 1.561 36 I HN 0.689 nan 8.210 nan 0.000 0.565 37 G N 1.951 110.770 108.800 0.033 0.000 2.326 37 G HA2 0.174 4.135 3.960 0.000 0.000 0.299 37 G HA3 0.174 4.135 3.960 0.000 0.000 0.299 37 G C -1.247 173.680 174.900 0.044 0.000 1.643 37 G CA -0.793 44.263 45.100 -0.073 0.000 0.916 37 G HN 0.440 nan 8.290 nan 0.000 0.700 38 Y N 0.463 120.848 120.300 0.142 0.000 2.403 38 Y HA 0.883 5.433 4.550 0.000 0.000 0.323 38 Y C -0.346 175.718 175.900 0.273 0.000 1.226 38 Y CA -2.411 55.807 58.100 0.196 0.000 1.235 38 Y CB 1.515 40.084 38.460 0.182 0.000 1.248 38 Y HN 0.919 nan 8.280 nan 0.000 0.489 39 Y N 1.535 122.039 120.300 0.340 0.000 2.323 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.322 39 Y C -2.047 173.945 175.900 0.152 0.000 1.133 39 Y CA -1.716 56.549 58.100 0.276 0.000 1.093 39 Y CB 1.444 40.041 38.460 0.230 0.000 1.203 39 Y HN 0.836 nan 8.280 nan 0.000 0.427 40 D N 8.763 128.929 120.400 -0.390 0.000 2.454 40 D HA 0.381 5.021 4.640 0.000 0.000 0.225 40 D C -2.157 173.602 176.300 -0.902 0.000 1.081 40 D CA -2.569 51.000 54.000 -0.717 0.000 0.864 40 D CB 1.936 42.481 40.800 -0.425 0.000 1.040 40 D HN 0.360 nan 8.370 nan 0.000 0.517 41 P HA 0.021 nan 4.420 nan 0.000 0.247 41 P C 0.459 177.454 177.300 -0.507 0.000 1.225 41 P CA 0.247 62.912 63.100 -0.724 0.000 0.768 41 P CB 0.334 31.868 31.700 -0.276 0.000 1.020 42 R N -0.146 120.040 120.500 -0.523 0.000 2.476 42 R HA 0.143 4.483 4.340 0.000 0.000 0.276 42 R C 0.199 176.234 176.300 -0.441 0.000 0.941 42 R CA -0.381 55.484 56.100 -0.392 0.000 1.088 42 R CB 0.095 30.239 30.300 -0.259 0.000 1.216 42 R HN -0.113 nan 8.270 nan 0.000 0.533 43 K N 0.618 120.623 120.400 -0.658 0.000 3.100 43 K HA -0.197 4.123 4.320 0.000 0.000 0.261 43 K C 0.953 177.416 176.600 -0.229 0.000 0.920 43 K CA 1.310 57.194 56.287 -0.671 0.000 0.683 43 K CB -2.272 29.571 32.500 -1.096 0.000 1.349 43 K HN 0.446 nan 8.250 nan 0.000 0.473 44 T N -4.338 110.130 114.554 -0.143 0.000 2.897 44 T HA -0.157 4.193 4.350 0.000 0.000 0.271 44 T C 1.026 175.736 174.700 0.017 0.000 1.084 44 T CA 1.352 63.422 62.100 -0.049 0.000 1.123 44 T CB -0.038 68.824 68.868 -0.010 0.000 0.865 44 T HN 0.480 nan 8.240 nan 0.000 0.496 45 T N 1.325 115.921 114.554 0.071 0.000 2.940 45 T HA 0.496 4.846 4.350 0.000 0.000 0.288 45 T C -2.169 172.688 174.700 0.261 0.000 1.033 45 T CA -2.175 60.011 62.100 0.143 0.000 1.033 45 T CB 2.164 71.131 68.868 0.165 0.000 1.079 45 T HN -0.119 nan 8.240 nan 0.000 0.496 46 P HA 0.196 nan 4.420 nan 0.000 0.245 46 P C -0.343 177.119 177.300 0.270 0.000 1.203 46 P CA 0.339 63.611 63.100 0.286 0.000 0.792 46 P CB 0.287 32.081 31.700 0.157 0.000 0.997 47 D N 0.835 121.368 120.400 0.222 0.000 2.683 47 D HA 0.059 4.699 4.640 0.000 0.000 0.309 47 D C 0.185 176.619 176.300 0.223 0.000 1.238 47 D CA -0.455 53.611 54.000 0.109 0.000 0.936 47 D CB -0.289 40.586 40.800 0.125 0.000 1.001 47 D HN 0.391 nan 8.370 nan 0.000 0.505 48 W N 1.360 122.758 121.300 0.164 0.000 2.824 48 W HA 0.447 5.107 4.660 0.000 0.000 0.435 48 W C -0.619 176.024 176.519 0.206 0.000 0.765 48 W CA -0.809 56.649 57.345 0.188 0.000 2.346 48 W CB -0.028 29.462 29.460 0.050 0.000 1.275 48 W HN 0.068 nan 8.180 nan 0.000 0.831 49 L N 1.036 122.178 121.223 -0.136 0.000 4.368 49 L HA 0.215 4.555 4.340 0.000 0.000 0.430 49 L C 0.777 177.423 176.870 -0.373 0.000 1.098 49 L CA -0.071 54.644 54.840 -0.208 0.000 1.557 49 L CB -0.336 41.419 42.059 -0.508 0.000 1.638 49 L HN -0.188 nan 8.230 nan 0.000 0.622 50 K N 1.582 121.668 120.400 -0.524 0.000 2.510 50 K HA 0.067 4.387 4.320 0.000 0.000 0.272 50 K C -0.816 175.490 176.600 -0.490 0.000 1.025 50 K CA 0.728 56.701 56.287 -0.523 0.000 1.134 50 K CB 0.093 32.269 32.500 -0.541 0.000 0.827 50 K HN 0.072 nan 8.250 nan 0.000 0.485 51 V N 2.827 122.577 119.914 -0.274 0.000 3.078 51 V HA 0.113 4.233 4.120 0.000 0.000 0.311 51 V C -0.592 175.436 176.094 -0.110 0.000 1.138 51 V CA -0.942 61.248 62.300 -0.183 0.000 1.007 51 V CB 2.030 33.754 31.823 -0.164 0.000 1.045 51 V HN 0.726 nan 8.190 nan 0.000 0.432 52 D N 1.491 121.857 120.400 -0.057 0.000 2.524 52 D HA 0.223 4.863 4.640 0.000 0.000 0.222 52 D C 1.226 177.517 176.300 -0.015 0.000 1.142 52 D CA -0.030 53.959 54.000 -0.018 0.000 0.973 52 D CB 0.989 41.805 40.800 0.027 0.000 1.025 52 D HN 0.424 nan 8.370 nan 0.000 0.519 53 V N 1.411 121.298 119.914 -0.044 0.000 2.313 53 V HA -0.267 3.853 4.120 0.000 0.000 0.253 53 V C 1.968 178.056 176.094 -0.011 0.000 1.070 53 V CA 1.374 63.643 62.300 -0.051 0.000 1.057 53 V CB -0.401 31.386 31.823 -0.060 0.000 0.653 53 V HN 0.310 nan 8.190 nan 0.000 0.450 54 E N 0.533 120.737 120.200 0.006 0.000 2.023 54 E HA -0.195 4.155 4.350 0.000 0.000 0.196 54 E C 2.484 179.121 176.600 0.062 0.000 1.003 54 E CA 1.779 58.195 56.400 0.025 0.000 0.809 54 E CB -0.348 29.362 29.700 0.017 0.000 0.755 54 E HN 0.575 nan 8.360 nan 0.000 0.449 55 R N 0.480 121.029 120.500 0.082 0.000 2.062 55 R HA 0.019 4.359 4.340 0.000 0.000 0.231 55 R C 2.343 178.788 176.300 0.241 0.000 1.136 55 R CA 1.145 57.341 56.100 0.160 0.000 0.948 55 R CB -1.461 28.962 30.300 0.204 0.000 0.845 55 R HN 0.191 nan 8.270 nan 0.000 0.430 56 A N 1.789 124.710 122.820 0.168 0.000 2.023 56 A HA -0.269 4.052 4.320 0.000 0.000 0.223 56 A C 2.207 179.885 177.584 0.157 0.000 1.180 56 A CA 2.085 54.208 52.037 0.142 0.000 0.659 56 A CB -0.471 18.530 19.000 0.002 0.000 0.817 56 A HN 0.339 nan 8.150 nan 0.000 0.466 57 R N -2.923 117.650 120.500 0.122 0.000 2.127 57 R HA 0.011 4.351 4.340 0.000 0.000 0.217 57 R C 2.153 178.509 176.300 0.093 0.000 1.074 57 R CA 1.095 57.258 56.100 0.105 0.000 0.991 57 R CB -0.412 29.929 30.300 0.068 0.000 0.895 57 R HN 0.721 nan 8.270 nan 0.000 0.450 58 Y N 0.500 120.782 120.300 -0.030 0.000 2.060 58 Y HA -0.240 4.310 4.550 0.000 0.000 0.276 58 Y C 1.610 177.410 175.900 -0.167 0.000 1.127 58 Y CA 1.332 59.334 58.100 -0.163 0.000 1.104 58 Y CB -0.685 37.589 38.460 -0.310 0.000 0.983 58 Y HN -0.027 nan 8.280 nan 0.000 0.483 59 W N 0.567 122.102 121.300 0.392 0.000 2.436 59 W HA -0.193 4.467 4.660 0.000 0.000 0.261 59 W C 2.012 178.565 176.519 0.055 0.000 1.222 59 W CA 0.951 58.436 57.345 0.233 0.000 1.191 59 W CB -0.175 29.430 29.460 0.243 0.000 1.132 59 W HN 0.206 nan 8.180 nan 0.000 0.596 60 L N -0.685 120.655 121.223 0.196 0.000 2.253 60 L HA -0.100 4.240 4.340 0.000 0.000 0.205 60 L C 2.690 179.574 176.870 0.022 0.000 1.078 60 L CA 1.099 56.022 54.840 0.138 0.000 0.805 60 L CB -0.824 41.339 42.059 0.173 0.000 0.963 60 L HN -0.079 nan 8.230 nan 0.000 0.459 61 S N 0.246 115.901 115.700 -0.074 0.000 2.383 61 S HA -0.145 4.325 4.470 0.000 0.000 0.229 61 S C 1.625 176.104 174.600 -0.201 0.000 1.030 61 S CA 1.278 59.388 58.200 -0.150 0.000 1.002 61 S CB -0.969 62.094 63.200 -0.227 0.000 0.829 61 S HN 0.301 nan 8.310 nan 0.000 0.467 62 V N -1.224 118.512 119.914 -0.296 0.000 3.630 62 V HA 0.535 4.655 4.120 0.000 0.000 0.273 62 V C 1.132 177.197 176.094 -0.048 0.000 1.248 62 V CA -0.378 61.780 62.300 -0.237 0.000 1.170 62 V CB -1.664 29.935 31.823 -0.374 0.000 0.899 62 V HN 0.868 nan 8.190 nan 0.000 0.457 63 G N 0.220 109.015 108.800 -0.009 0.000 2.694 63 G HA2 0.264 4.224 3.960 0.000 0.000 0.247 63 G HA3 0.264 4.224 3.960 0.000 0.000 0.247 63 G C -0.201 174.756 174.900 0.094 0.000 0.989 63 G CA 0.032 45.154 45.100 0.038 0.000 1.252 63 G HN 1.862 nan 8.290 nan 0.000 0.483 64 A N 3.414 126.308 122.820 0.124 0.000 2.522 64 A HA 0.712 5.032 4.320 0.000 0.000 0.285 64 A C 0.070 177.714 177.584 0.101 0.000 1.198 64 A CA -0.593 51.526 52.037 0.138 0.000 0.742 64 A CB 1.012 20.146 19.000 0.224 0.000 1.176 64 A HN 0.642 nan 8.150 nan 0.000 0.444 65 Q N 2.033 121.872 119.800 0.064 0.000 2.297 65 Q HA 0.345 4.685 4.340 0.000 0.000 0.267 65 Q C -2.570 173.456 176.000 0.043 0.000 1.006 65 Q CA -1.527 54.305 55.803 0.048 0.000 0.896 65 Q CB 0.305 29.058 28.738 0.026 0.000 1.186 65 Q HN 0.423 nan 8.270 nan 0.000 0.392 66 P HA 0.234 nan 4.420 nan 0.000 0.285 66 P C -0.537 176.770 177.300 0.011 0.000 1.280 66 P CA -0.608 62.513 63.100 0.035 0.000 0.862 66 P CB 0.826 32.566 31.700 0.066 0.000 1.153 67 T N 1.186 115.730 114.554 -0.016 0.000 2.937 67 T HA -0.036 4.314 4.350 0.000 0.000 0.316 67 T C 1.194 175.878 174.700 -0.026 0.000 1.079 67 T CA 0.523 62.602 62.100 -0.035 0.000 1.131 67 T CB -0.095 68.731 68.868 -0.070 0.000 1.000 67 T HN 0.410 nan 8.240 nan 0.000 0.549 68 D N 1.615 122.000 120.400 -0.026 0.000 2.104 68 D HA -0.104 4.536 4.640 0.000 0.000 0.194 68 D C 2.004 178.287 176.300 -0.027 0.000 0.994 68 D CA 1.467 55.456 54.000 -0.018 0.000 0.830 68 D CB -0.088 40.700 40.800 -0.020 0.000 0.959 68 D HN 0.592 nan 8.370 nan 0.000 0.452 69 T N -0.843 113.678 114.554 -0.054 0.000 3.272 69 T HA 0.339 4.690 4.350 0.000 0.000 0.250 69 T C 1.048 175.677 174.700 -0.118 0.000 1.082 69 T CA 0.621 62.676 62.100 -0.075 0.000 0.968 69 T CB 0.002 68.820 68.868 -0.084 0.000 1.015 69 T HN 0.109 nan 8.240 nan 0.000 0.563 70 A N 1.025 123.789 122.820 -0.092 0.000 1.993 70 A HA 0.326 4.647 4.320 0.000 0.000 0.202 70 A C 2.129 179.674 177.584 -0.066 0.000 1.461 70 A CA 0.510 52.481 52.037 -0.109 0.000 0.824 70 A CB -0.474 18.477 19.000 -0.082 0.000 1.024 70 A HN 0.464 nan 8.150 nan 0.000 0.507 71 R N 0.481 120.985 120.500 0.006 0.000 2.153 71 R HA -0.239 4.101 4.340 0.000 0.000 0.252 71 R C 2.323 178.674 176.300 0.084 0.000 1.158 71 R CA 2.115 58.280 56.100 0.109 0.000 0.975 71 R CB -0.381 30.012 30.300 0.155 0.000 0.871 71 R HN 0.564 nan 8.270 nan 0.000 0.450 72 R N 0.704 121.217 120.500 0.021 0.000 2.096 72 R HA -0.148 4.192 4.340 0.000 0.000 0.229 72 R C 2.303 178.573 176.300 -0.050 0.000 1.134 72 R CA 2.089 58.191 56.100 0.003 0.000 0.917 72 R CB -0.638 29.652 30.300 -0.016 0.000 0.832 72 R HN 0.346 nan 8.270 nan 0.000 0.430 73 L N 1.058 122.207 121.223 -0.123 0.000 2.263 73 L HA -0.177 4.163 4.340 0.000 0.000 0.216 73 L C 2.526 179.293 176.870 -0.171 0.000 1.111 73 L CA 0.761 55.492 54.840 -0.182 0.000 0.773 73 L CB -0.285 41.544 42.059 -0.383 0.000 0.906 73 L HN 0.373 nan 8.230 nan 0.000 0.439 74 L N -0.690 120.436 121.223 -0.162 0.000 2.307 74 L HA -0.079 4.261 4.340 0.000 0.000 0.211 74 L C 2.806 179.484 176.870 -0.319 0.000 1.099 74 L CA 0.691 55.395 54.840 -0.227 0.000 0.816 74 L CB -0.097 41.837 42.059 -0.208 0.000 0.952 74 L HN 0.168 nan 8.230 nan 0.000 0.455 75 R N -0.438 119.948 120.500 -0.190 0.000 2.062 75 R HA -0.197 4.143 4.340 0.000 0.000 0.226 75 R C 2.250 178.501 176.300 -0.081 0.000 1.125 75 R CA 1.595 57.633 56.100 -0.103 0.000 0.966 75 R CB -0.220 30.164 30.300 0.139 0.000 0.861 75 R HN 0.358 nan 8.270 nan 0.000 0.433 76 Q N 0.071 119.834 119.800 -0.061 0.000 2.181 76 Q HA -0.145 4.196 4.340 0.000 0.000 0.205 76 Q C 1.605 177.545 176.000 -0.101 0.000 0.980 76 Q CA 1.888 57.659 55.803 -0.053 0.000 0.862 76 Q CB -0.149 28.570 28.738 -0.032 0.000 0.905 76 Q HN 0.474 nan 8.270 nan 0.000 0.429 77 A N 0.156 122.888 122.820 -0.147 0.000 2.209 77 A HA 0.235 4.555 4.320 0.000 0.000 0.212 77 A C 1.074 178.563 177.584 -0.157 0.000 1.158 77 A CA 0.734 52.669 52.037 -0.169 0.000 0.742 77 A CB -0.801 18.084 19.000 -0.193 0.000 0.790 77 A HN 0.616 nan 8.150 nan 0.000 0.472 78 G N -1.356 107.350 108.800 -0.156 0.000 2.686 78 G HA2 -0.030 3.930 3.960 0.000 0.000 0.211 78 G HA3 -0.030 3.930 3.960 0.000 0.000 0.211 78 G C 0.094 174.885 174.900 -0.182 0.000 0.829 78 G CA 0.075 45.096 45.100 -0.132 0.000 0.993 78 G HN 0.952 nan 8.290 nan 0.000 0.330 79 V N 1.651 121.381 119.914 -0.307 0.000 3.400 79 V HA 0.269 4.389 4.120 0.000 0.000 0.281 79 V C 1.445 177.418 176.094 -0.203 0.000 1.617 79 V CA 0.633 62.740 62.300 -0.322 0.000 1.044 79 V CB -0.210 31.311 31.823 -0.503 0.000 0.858 79 V HN 0.646 nan 8.190 nan 0.000 0.425 80 F N 0.446 120.392 119.950 -0.008 0.000 2.678 80 F HA 0.383 4.910 4.527 0.000 0.000 0.305 80 F C 1.341 177.137 175.800 -0.007 0.000 1.090 80 F CA -0.473 57.523 58.000 -0.007 0.000 1.272 80 F CB 0.606 39.601 39.000 -0.008 0.000 1.060 80 F HN -0.013 nan 8.300 nan 0.000 0.576 81 R N 2.001 122.582 120.500 0.134 0.000 2.539 81 R HA 0.060 4.400 4.340 0.000 0.000 0.275 81 R C 0.994 177.331 176.300 0.061 0.000 1.077 81 R CA 0.189 56.337 56.100 0.079 0.000 1.097 81 R CB 0.602 30.925 30.300 0.038 0.000 1.018 81 R HN 0.149 nan 8.270 nan 0.000 0.483 82 Q N 2.038 121.865 119.800 0.045 0.000 2.089 82 Q HA 0.059 4.399 4.340 0.000 0.000 0.227 82 Q C -0.126 175.886 176.000 0.020 0.000 0.774 82 Q CA -0.040 55.783 55.803 0.033 0.000 0.960 82 Q CB 0.567 29.325 28.738 0.033 0.000 1.179 82 Q HN 0.793 nan 8.270 nan 0.000 0.460 83 E N 0.569 120.780 120.200 0.017 0.000 4.665 83 E HA -0.277 4.073 4.350 0.000 0.000 0.181 83 E C 0.497 177.103 176.600 0.009 0.000 1.307 83 E CA 2.381 58.788 56.400 0.012 0.000 2.299 83 E CB -1.776 27.929 29.700 0.009 0.000 1.862 83 E HN 0.730 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.825 122.820 0.009 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486