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 1nr4_1_D DATA FIRST_RESID 7 DATA SEQUENCE GREccLEYFK GAIPLRKLKT WYQTSEDcSR DAIVFVTVQG RAIcSDPNNK DATA SEQUENCE RVKNAVKYLQ SLE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.001 0.000 0.946 7 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 8 R N 0.708 121.211 120.500 0.006 0.000 2.515 8 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 8 R C -1.042 175.271 176.300 0.022 0.000 1.107 8 R CA -0.589 55.520 56.100 0.014 0.000 0.945 8 R CB 1.399 31.706 30.300 0.012 0.000 1.219 8 R HN 0.409 nan 8.270 nan 0.000 0.434 9 E N 3.388 123.610 120.200 0.036 0.000 2.207 9 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 9 E C -1.125 175.504 176.600 0.047 0.000 0.927 9 E CA -0.931 55.499 56.400 0.050 0.000 0.799 9 E CB 2.012 31.763 29.700 0.085 0.000 1.172 9 E HN 0.468 nan 8.360 nan 0.000 0.404 10 c N 2.002 120.627 118.600 0.040 0.000 2.498 10 c HA 0.439 5.009 4.570 -0.000 0.000 0.316 10 c C -0.111 173.995 174.090 0.027 0.000 1.209 10 c CA -0.962 55.383 56.329 0.027 0.000 1.518 10 c CB 1.107 43.625 42.510 0.013 0.000 2.147 10 c HN 0.946 nan 8.230 nan 0.000 0.483 11 c N 5.469 124.078 118.600 0.015 0.000 2.322 11 c HA 0.280 4.850 4.570 -0.000 0.000 0.343 11 c C 1.694 175.769 174.090 -0.025 0.000 1.190 11 c CA -0.369 55.966 56.329 0.010 0.000 1.704 11 c CB -1.393 41.132 42.510 0.026 0.000 2.293 11 c HN 0.936 nan 8.230 nan 0.000 0.523 12 L N 3.194 124.416 121.223 -0.003 0.000 2.046 12 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 12 L C 1.199 178.038 176.870 -0.053 0.000 1.077 12 L CA 1.839 56.669 54.840 -0.017 0.000 0.747 12 L CB -0.749 41.316 42.059 0.010 0.000 0.896 12 L HN 0.818 nan 8.230 nan 0.000 0.432 13 E N -2.452 117.723 120.200 -0.041 0.000 2.380 13 E HA 0.212 4.562 4.350 -0.000 0.000 0.281 13 E C -1.349 175.266 176.600 0.025 0.000 0.999 13 E CA -0.585 55.770 56.400 -0.075 0.000 0.800 13 E CB 1.198 30.891 29.700 -0.011 0.000 1.228 13 E HN 0.005 nan 8.360 nan 0.000 0.436 14 Y N 2.005 122.341 120.300 0.061 0.000 2.578 14 Y HA 0.061 4.611 4.550 -0.000 0.000 0.339 14 Y C 0.697 176.680 175.900 0.138 0.000 1.231 14 Y CA -0.543 57.615 58.100 0.095 0.000 1.461 14 Y CB 0.441 38.941 38.460 0.068 0.000 1.323 14 Y HN 0.444 nan 8.280 nan 0.000 0.590 15 F N 3.875 123.949 119.950 0.206 0.000 2.545 15 F HA 0.166 4.693 4.527 -0.000 0.000 0.348 15 F C -0.329 175.531 175.800 0.100 0.000 1.163 15 F CA -0.607 57.468 58.000 0.125 0.000 1.331 15 F CB 0.364 39.435 39.000 0.117 0.000 1.138 15 F HN 0.324 nan 8.300 nan 0.000 0.602 16 K N 3.865 123.746 120.400 -0.864 0.000 2.376 16 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 16 K C -0.169 175.807 176.600 -1.041 0.000 0.939 16 K CA -0.410 55.493 56.287 -0.640 0.000 0.809 16 K CB 1.539 33.836 32.500 -0.339 0.000 1.121 16 K HN 0.998 nan 8.250 nan 0.000 0.425 17 G N 1.112 109.623 108.800 -0.482 0.000 2.331 17 G HA2 0.209 4.169 3.960 -0.000 0.000 0.479 17 G HA3 0.209 4.169 3.960 -0.000 0.000 0.479 17 G C -1.707 173.234 174.900 0.067 0.000 1.262 17 G CA -0.505 44.462 45.100 -0.222 0.000 1.029 17 G HN 0.691 nan 8.290 nan 0.000 0.487 18 A N -0.743 122.154 122.820 0.128 0.000 2.325 18 A HA 0.870 5.190 4.320 -0.000 0.000 0.333 18 A C -0.298 177.375 177.584 0.149 0.000 1.155 18 A CA -0.533 51.569 52.037 0.109 0.000 0.814 18 A CB 0.908 19.920 19.000 0.021 0.000 1.206 18 A HN 1.204 nan 8.150 nan 0.000 0.482 19 I N 2.485 123.064 120.570 0.015 0.000 2.389 19 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 19 I C -2.231 173.800 176.117 -0.142 0.000 0.999 19 I CA -1.911 59.336 61.300 -0.089 0.000 1.129 19 I CB 1.820 39.670 38.000 -0.249 0.000 1.288 19 I HN 0.411 nan 8.210 nan 0.000 0.444 20 P HA 0.104 nan 4.420 nan 0.000 0.265 20 P C 0.846 178.041 177.300 -0.176 0.000 1.193 20 P CA -0.129 62.895 63.100 -0.126 0.000 0.765 20 P CB 0.654 32.304 31.700 -0.082 0.000 0.823 21 L N 2.486 123.558 121.223 -0.251 0.000 2.187 21 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 21 L C 2.429 179.201 176.870 -0.164 0.000 1.100 21 L CA 1.403 56.031 54.840 -0.353 0.000 0.765 21 L CB -0.633 40.966 42.059 -0.766 0.000 0.904 21 L HN 0.494 nan 8.230 nan 0.000 0.437 22 R N 0.546 120.980 120.500 -0.110 0.000 2.237 22 R HA -0.132 4.208 4.340 -0.000 0.000 0.219 22 R C 1.631 177.934 176.300 0.006 0.000 1.080 22 R CA 0.967 57.056 56.100 -0.019 0.000 0.995 22 R CB -0.334 29.951 30.300 -0.024 0.000 0.875 22 R HN 0.323 nan 8.270 nan 0.000 0.462 23 K N 0.818 121.204 120.400 -0.024 0.000 2.426 23 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 23 K C 0.143 176.745 176.600 0.004 0.000 1.028 23 K CA 0.084 56.361 56.287 -0.015 0.000 1.047 23 K CB 0.243 32.717 32.500 -0.044 0.000 0.821 23 K HN 0.145 nan 8.250 nan 0.000 0.513 24 L N 1.375 122.612 121.223 0.023 0.000 2.305 24 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 24 L C 1.266 178.220 176.870 0.140 0.000 1.085 24 L CA -0.189 54.696 54.840 0.074 0.000 0.813 24 L CB 1.220 43.314 42.059 0.059 0.000 1.157 24 L HN -0.031 nan 8.230 nan 0.000 0.436 25 K N 1.179 121.666 120.400 0.145 0.000 2.225 25 K HA 0.209 4.529 4.320 -0.000 0.000 0.204 25 K C 0.066 176.765 176.600 0.165 0.000 1.047 25 K CA 0.726 57.092 56.287 0.131 0.000 0.970 25 K CB 0.629 33.189 32.500 0.100 0.000 0.939 25 K HN 0.751 nan 8.250 nan 0.000 0.472 26 T N -0.660 114.031 114.554 0.228 0.000 2.711 26 T HA 0.337 4.687 4.350 -0.000 0.000 0.302 26 T C -1.907 173.046 174.700 0.423 0.000 1.373 26 T CA -0.798 61.468 62.100 0.275 0.000 1.000 26 T CB 1.274 70.221 68.868 0.130 0.000 1.483 26 T HN 0.414 nan 8.240 nan 0.000 0.499 27 W N 0.772 122.163 121.300 0.152 0.000 3.118 27 W HA 0.746 5.406 4.660 -0.000 0.000 0.328 27 W C -2.474 174.104 176.519 0.099 0.000 1.239 27 W CA -1.484 55.881 57.345 0.033 0.000 1.176 27 W CB 0.440 29.852 29.460 -0.080 0.000 1.433 27 W HN 0.857 nan 8.180 nan 0.000 0.562 28 Y N -0.089 120.149 120.300 -0.103 0.000 2.625 28 Y HA 0.637 5.187 4.550 -0.000 0.000 0.338 28 Y C -1.555 174.350 175.900 0.008 0.000 1.123 28 Y CA -1.523 56.385 58.100 -0.321 0.000 1.046 28 Y CB 1.551 39.840 38.460 -0.284 0.000 1.299 28 Y HN 0.534 nan 8.280 nan 0.000 0.464 29 Q N 1.454 121.314 119.800 0.101 0.000 2.340 29 Q HA 0.627 4.967 4.340 -0.000 0.000 0.268 29 Q C -1.418 174.666 176.000 0.141 0.000 1.031 29 Q CA -0.395 55.492 55.803 0.141 0.000 0.804 29 Q CB 2.324 31.206 28.738 0.239 0.000 1.286 29 Q HN 0.929 nan 8.270 nan 0.000 0.448 30 T N 1.888 116.503 114.554 0.103 0.000 2.893 30 T HA 0.847 5.197 4.350 -0.000 0.000 0.291 30 T C -1.055 173.692 174.700 0.079 0.000 1.028 30 T CA 0.085 62.255 62.100 0.117 0.000 0.995 30 T CB 1.054 70.008 68.868 0.142 0.000 1.051 30 T HN 0.813 nan 8.240 nan 0.000 0.470 31 S N 2.514 118.254 115.700 0.066 0.000 2.794 31 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 31 S C -0.680 173.945 174.600 0.042 0.000 1.179 31 S CA -0.052 58.179 58.200 0.053 0.000 0.838 31 S CB 1.435 64.663 63.200 0.047 0.000 1.206 31 S HN 1.483 nan 8.310 nan 0.000 0.523 32 E N -0.379 119.842 120.200 0.034 0.000 8.710 32 E HA -0.215 4.135 4.350 -0.000 0.000 0.468 32 E C -1.221 175.394 176.600 0.025 0.000 1.162 32 E CA 0.446 56.861 56.400 0.026 0.000 2.026 32 E CB -1.673 28.041 29.700 0.023 0.000 1.008 32 E HN 0.956 nan 8.360 nan 0.000 0.263 33 D N 1.964 122.375 120.400 0.018 0.000 2.362 33 D HA 0.375 5.015 4.640 -0.000 0.000 0.242 33 D C 1.203 177.509 176.300 0.011 0.000 1.132 33 D CA 0.821 54.829 54.000 0.013 0.000 0.907 33 D CB 1.466 42.271 40.800 0.009 0.000 1.195 33 D HN 1.655 nan 8.370 nan 0.000 0.429 34 c N 0.932 119.534 118.600 0.004 0.000 5.538 34 c HA -0.278 4.292 4.570 -0.000 0.000 0.254 34 c C 2.002 176.094 174.090 0.003 0.000 1.712 34 c CA 1.127 57.454 56.329 -0.003 0.000 1.530 34 c CB -3.216 39.295 42.510 0.001 0.000 2.410 34 c HN 0.926 nan 8.230 nan 0.000 0.564 35 S N 1.215 116.926 115.700 0.020 0.000 2.453 35 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 35 S C 1.129 175.755 174.600 0.044 0.000 1.005 35 S CA 1.352 59.574 58.200 0.038 0.000 0.949 35 S CB -0.704 62.527 63.200 0.052 0.000 0.774 35 S HN 1.123 nan 8.310 nan 0.000 0.510 36 R N 0.901 121.417 120.500 0.026 0.000 3.847 36 R HA -0.144 4.196 4.340 -0.000 0.000 0.304 36 R C -0.917 175.486 176.300 0.171 0.000 1.203 36 R CA 0.698 56.825 56.100 0.046 0.000 0.835 36 R CB -2.545 27.684 30.300 -0.117 0.000 1.253 36 R HN 0.447 nan 8.270 nan 0.000 0.516 37 D N -1.918 118.549 120.400 0.112 0.000 2.701 37 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 37 D C 0.308 176.671 176.300 0.106 0.000 1.155 37 D CA 1.664 55.724 54.000 0.099 0.000 0.649 37 D CB -1.018 39.833 40.800 0.085 0.000 1.050 37 D HN 0.653 nan 8.370 nan 0.000 0.425 38 A N 0.192 123.087 122.820 0.126 0.000 2.386 38 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 38 A C 0.733 178.293 177.584 -0.041 0.000 1.082 38 A CA -0.255 51.849 52.037 0.113 0.000 0.789 38 A CB 0.637 19.740 19.000 0.173 0.000 1.025 38 A HN 0.259 nan 8.150 nan 0.000 0.490 39 I N 2.418 122.906 120.570 -0.136 0.000 2.371 39 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 39 I C -0.273 175.575 176.117 -0.449 0.000 1.028 39 I CA 0.079 61.210 61.300 -0.282 0.000 1.345 39 I CB 1.006 38.749 38.000 -0.428 0.000 1.407 39 I HN 0.246 nan 8.210 nan 0.000 0.501 40 V N 8.038 127.610 119.914 -0.570 0.000 2.347 40 V HA 0.327 4.447 4.120 -0.000 0.000 0.280 40 V C -0.109 175.669 176.094 -0.527 0.000 1.021 40 V CA -0.567 61.372 62.300 -0.602 0.000 0.847 40 V CB 0.924 32.149 31.823 -0.996 0.000 0.990 40 V HN 0.343 nan 8.190 nan 0.000 0.444 41 F N 3.643 123.550 119.950 -0.071 0.000 2.410 41 F HA 0.472 4.999 4.527 0.000 0.000 0.348 41 F C 0.364 176.178 175.800 0.023 0.000 1.106 41 F CA -0.632 57.380 58.000 0.020 0.000 1.163 41 F CB 1.448 40.441 39.000 -0.012 0.000 1.129 41 F HN 0.189 nan 8.300 nan 0.000 0.516 42 V N 2.454 122.532 119.914 0.273 0.000 2.394 42 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 42 V C 0.254 176.442 176.094 0.157 0.000 1.031 42 V CA -0.835 61.580 62.300 0.191 0.000 0.881 42 V CB 1.281 33.219 31.823 0.191 0.000 0.982 42 V HN 0.876 nan 8.190 nan 0.000 0.451 43 T N 1.471 116.083 114.554 0.096 0.000 2.874 43 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 43 T C 1.178 175.911 174.700 0.055 0.000 0.994 43 T CA -0.527 61.608 62.100 0.059 0.000 1.015 43 T CB 1.599 70.475 68.868 0.014 0.000 1.028 43 T HN 0.161 nan 8.240 nan 0.000 0.523 44 V N 1.544 121.485 119.914 0.044 0.000 2.469 44 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 44 V C 2.701 178.813 176.094 0.030 0.000 1.064 44 V CA 1.848 64.172 62.300 0.039 0.000 1.066 44 V CB -0.935 30.909 31.823 0.035 0.000 0.667 44 V HN 0.892 nan 8.190 nan 0.000 0.461 45 Q N -0.523 119.292 119.800 0.024 0.000 2.444 45 Q HA 0.202 4.542 4.340 -0.000 0.000 0.206 45 Q C 1.604 177.618 176.000 0.024 0.000 0.948 45 Q CA 0.611 56.426 55.803 0.020 0.000 0.946 45 Q CB 0.380 29.126 28.738 0.014 0.000 1.027 45 Q HN 0.746 nan 8.270 nan 0.000 0.513 46 G N 1.640 110.459 108.800 0.032 0.000 2.132 46 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 46 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 46 G C -0.050 174.873 174.900 0.039 0.000 0.989 46 G CA 0.052 45.173 45.100 0.036 0.000 0.676 46 G HN 0.271 nan 8.290 nan 0.000 0.522 47 R N 0.230 120.751 120.500 0.036 0.000 2.598 47 R HA 0.773 5.113 4.340 -0.000 0.000 0.279 47 R C 0.217 176.545 176.300 0.047 0.000 0.984 47 R CA 0.128 56.247 56.100 0.032 0.000 0.999 47 R CB 1.029 31.335 30.300 0.010 0.000 1.114 47 R HN 0.608 nan 8.270 nan 0.000 0.493 48 A N 4.132 126.982 122.820 0.050 0.000 2.337 48 A HA 0.568 4.888 4.320 -0.000 0.000 0.329 48 A C -0.675 176.917 177.584 0.015 0.000 1.146 48 A CA -0.755 51.317 52.037 0.059 0.000 0.800 48 A CB 0.840 19.895 19.000 0.091 0.000 1.220 48 A HN 0.690 nan 8.150 nan 0.000 0.472 49 I N 2.628 123.200 120.570 0.003 0.000 2.420 49 I HA 0.217 4.387 4.170 -0.000 0.000 0.282 49 I C -0.020 176.112 176.117 0.025 0.000 1.019 49 I CA -0.524 60.743 61.300 -0.055 0.000 1.130 49 I CB 1.255 39.100 38.000 -0.259 0.000 1.262 49 I HN 0.812 nan 8.210 nan 0.000 0.454 50 c N 3.520 122.156 118.600 0.059 0.000 2.514 50 c HA 0.773 5.343 4.570 -0.000 0.000 0.392 50 c C 0.448 174.661 174.090 0.206 0.000 1.294 50 c CA -0.228 56.147 56.329 0.078 0.000 1.957 50 c CB -0.092 42.465 42.510 0.078 0.000 2.541 50 c HN 0.744 nan 8.230 nan 0.000 0.569 51 S N 1.152 116.931 115.700 0.131 0.000 2.569 51 S HA 0.425 4.895 4.470 -0.000 0.000 0.280 51 S C -1.019 173.447 174.600 -0.223 0.000 1.111 51 S CA -0.357 57.908 58.200 0.108 0.000 0.887 51 S CB 1.442 64.738 63.200 0.161 0.000 1.095 51 S HN 0.932 nan 8.310 nan 0.000 0.476 52 D N 2.902 122.959 120.400 -0.571 0.000 2.363 52 D HA 0.167 4.807 4.640 -0.000 0.000 0.263 52 D C -1.144 174.872 176.300 -0.474 0.000 1.258 52 D CA -1.815 51.510 54.000 -1.125 0.000 0.907 52 D CB 0.902 41.224 40.800 -0.797 0.000 1.107 52 D HN 0.080 nan 8.370 nan 0.000 0.495 53 P HA -0.124 nan 4.420 nan 0.000 0.220 53 P C 0.421 177.639 177.300 -0.138 0.000 1.148 53 P CA 0.715 63.705 63.100 -0.184 0.000 0.803 53 P CB 0.385 32.023 31.700 -0.103 0.000 0.782 54 N N -0.517 118.096 118.700 -0.145 0.000 2.398 54 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 54 N C 0.751 176.211 175.510 -0.083 0.000 1.122 54 N CA 0.154 53.150 53.050 -0.090 0.000 0.866 54 N CB -0.393 38.058 38.487 -0.061 0.000 0.970 54 N HN 0.297 nan 8.380 nan 0.000 0.462 55 N N 1.877 120.515 118.700 -0.104 0.000 2.529 55 N HA 0.023 4.763 4.740 -0.000 0.000 0.278 55 N C 0.826 176.308 175.510 -0.045 0.000 1.146 55 N CA -0.117 52.892 53.050 -0.068 0.000 0.980 55 N CB 1.112 39.559 38.487 -0.067 0.000 1.124 55 N HN -0.099 nan 8.380 nan 0.000 0.458 56 K N 3.665 124.045 120.400 -0.034 0.000 2.057 56 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 56 K C 1.702 178.288 176.600 -0.024 0.000 1.050 56 K CA 1.057 57.326 56.287 -0.029 0.000 0.935 56 K CB -0.113 32.371 32.500 -0.026 0.000 0.715 56 K HN 0.592 nan 8.250 nan 0.000 0.439 57 R N 0.870 121.359 120.500 -0.018 0.000 2.096 57 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 57 R C 2.431 178.732 176.300 0.002 0.000 1.127 57 R CA 1.065 57.154 56.100 -0.018 0.000 0.968 57 R CB -0.512 29.779 30.300 -0.016 0.000 0.861 57 R HN -0.032 nan 8.270 nan 0.000 0.440 58 V N 1.424 121.363 119.914 0.042 0.000 2.295 58 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 58 V C 2.082 178.229 176.094 0.087 0.000 1.049 58 V CA 1.773 64.160 62.300 0.146 0.000 1.024 58 V CB -0.378 31.510 31.823 0.108 0.000 0.648 58 V HN 0.295 nan 8.190 nan 0.000 0.447 59 K N 0.228 120.620 120.400 -0.014 0.000 2.057 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 59 K C 2.035 178.602 176.600 -0.055 0.000 1.049 59 K CA 1.646 57.892 56.287 -0.067 0.000 0.931 59 K CB -0.305 32.154 32.500 -0.068 0.000 0.714 59 K HN 0.369 nan 8.250 nan 0.000 0.440 60 N N 0.686 119.368 118.700 -0.030 0.000 2.309 60 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 60 N C 1.521 177.028 175.510 -0.004 0.000 1.018 60 N CA 1.189 54.225 53.050 -0.023 0.000 0.876 60 N CB -0.184 38.285 38.487 -0.029 0.000 0.972 60 N HN 0.208 nan 8.380 nan 0.000 0.434 61 A N 0.234 123.048 122.820 -0.009 0.000 1.929 61 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 61 A C 2.398 180.038 177.584 0.093 0.000 1.176 61 A CA 0.829 52.863 52.037 -0.005 0.000 0.628 61 A CB -0.569 18.267 19.000 -0.274 0.000 0.816 61 A HN 0.078 nan 8.150 nan 0.000 0.444 62 V N 0.396 120.318 119.914 0.013 0.000 2.332 62 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 62 V C 2.442 178.408 176.094 -0.214 0.000 1.055 62 V CA 2.423 64.519 62.300 -0.340 0.000 1.038 62 V CB -0.699 30.681 31.823 -0.738 0.000 0.651 62 V HN 0.553 nan 8.190 nan 0.000 0.450 63 K N -0.927 119.415 120.400 -0.096 0.000 2.057 63 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 63 K C 2.181 178.809 176.600 0.047 0.000 1.049 63 K CA 2.025 58.297 56.287 -0.024 0.000 0.931 63 K CB -0.456 32.037 32.500 -0.011 0.000 0.714 63 K HN 0.562 nan 8.250 nan 0.000 0.440 64 Y N 1.904 122.181 120.300 -0.038 0.000 2.081 64 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 64 Y C 1.762 177.677 175.900 0.026 0.000 1.163 64 Y CA 1.557 59.650 58.100 -0.013 0.000 1.135 64 Y CB -0.464 37.977 38.460 -0.032 0.000 0.970 64 Y HN -0.065 nan 8.280 nan 0.000 0.498 65 L N 0.025 121.177 121.223 -0.118 0.000 2.131 65 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 65 L C 2.552 179.414 176.870 -0.013 0.000 1.092 65 L CA 1.536 56.296 54.840 -0.132 0.000 0.759 65 L CB -0.603 41.578 42.059 0.202 0.000 0.903 65 L HN 0.344 nan 8.230 nan 0.000 0.435 66 Q N -0.766 119.063 119.800 0.048 0.000 2.119 66 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 66 Q C 2.371 178.383 176.000 0.020 0.000 0.972 66 Q CA 1.658 57.520 55.803 0.098 0.000 0.847 66 Q CB -0.014 28.783 28.738 0.099 0.000 0.903 66 Q HN 0.421 nan 8.270 nan 0.000 0.433 67 S N 0.701 116.383 115.700 -0.031 0.000 2.436 67 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 67 S C 1.720 176.278 174.600 -0.071 0.000 1.014 67 S CA 0.363 58.544 58.200 -0.032 0.000 0.950 67 S CB -0.032 63.163 63.200 -0.007 0.000 0.784 67 S HN 0.193 nan 8.310 nan 0.000 0.504 68 L N 2.192 123.313 121.223 -0.170 0.000 2.093 68 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 68 L C 1.133 177.950 176.870 -0.088 0.000 1.085 68 L CA 1.422 56.149 54.840 -0.189 0.000 0.755 68 L CB -0.560 41.254 42.059 -0.408 0.000 0.904 68 L HN 0.300 nan 8.230 nan 0.000 0.435 69 E N 0.000 120.166 120.200 -0.056 0.000 2.725 69 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 69 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 69 E CB 0.000 29.709 29.700 0.015 0.000 0.812 69 E HN 0.000 nan 8.360 nan 0.000 0.440