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 2qou_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4 I N -2.634 117.925 120.570 -0.019 0.000 2.918 4 I HA 0.598 4.768 4.170 -0.000 0.000 0.301 4 I C -1.064 175.038 176.117 -0.025 0.000 1.312 4 I CA -0.813 60.468 61.300 -0.031 0.000 1.007 4 I CB 1.940 39.917 38.000 -0.040 0.000 1.281 4 I HN 0.247 nan 8.210 nan 0.000 0.440 5 R N 2.050 122.525 120.500 -0.041 0.000 2.297 5 R HA 0.779 5.119 4.340 -0.000 0.000 0.308 5 R C -0.924 175.365 176.300 -0.019 0.000 1.029 5 R CA -0.286 55.801 56.100 -0.021 0.000 0.929 5 R CB 1.564 31.848 30.300 -0.026 0.000 1.046 5 R HN 0.960 nan 8.270 nan 0.000 0.461 6 T N 1.872 116.445 114.554 0.033 0.000 2.901 6 T HA 0.610 4.960 4.350 -0.000 0.000 0.293 6 T C -0.318 174.459 174.700 0.127 0.000 1.084 6 T CA -0.773 61.367 62.100 0.067 0.000 1.008 6 T CB 1.993 70.889 68.868 0.047 0.000 1.170 6 T HN 0.331 nan 8.240 nan 0.000 0.509 7 L N 1.810 123.136 121.223 0.170 0.000 2.516 7 L HA 0.358 4.698 4.340 -0.000 0.000 0.267 7 L C -0.910 176.025 176.870 0.109 0.000 0.957 7 L CA -0.795 54.141 54.840 0.160 0.000 0.860 7 L CB 2.207 44.413 42.059 0.246 0.000 1.265 7 L HN 0.777 nan 8.230 nan 0.000 0.403 8 Q N 3.019 122.855 119.800 0.061 0.000 2.360 8 Q HA 0.677 5.017 4.340 -0.000 0.000 0.254 8 Q C -0.266 175.740 176.000 0.010 0.000 0.975 8 Q CA -0.574 55.250 55.803 0.035 0.000 0.912 8 Q CB 2.021 30.773 28.738 0.023 0.000 1.212 8 Q HN 0.600 nan 8.270 nan 0.000 0.452 9 G N 2.157 110.958 108.800 0.002 0.000 2.658 9 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 9 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 9 G C -1.144 173.740 174.900 -0.028 0.000 1.320 9 G CA -1.378 43.707 45.100 -0.026 0.000 0.933 9 G HN 0.752 nan 8.290 nan 0.000 0.476 10 R N -0.934 119.542 120.500 -0.041 0.000 2.459 10 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 10 R C -0.768 175.506 176.300 -0.043 0.000 1.050 10 R CA -0.624 55.453 56.100 -0.037 0.000 1.055 10 R CB 1.461 31.737 30.300 -0.041 0.000 1.045 10 R HN 0.143 nan 8.270 nan 0.000 0.495 11 V N 4.989 124.883 119.914 -0.034 0.000 2.341 11 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 11 V C 1.490 177.558 176.094 -0.043 0.000 1.107 11 V CA 0.080 62.358 62.300 -0.036 0.000 1.069 11 V CB 0.623 32.431 31.823 -0.025 0.000 1.177 11 V HN 0.856 nan 8.190 nan 0.000 0.492 12 V N 3.918 123.796 119.914 -0.059 0.000 2.594 12 V HA -0.037 4.083 4.120 -0.000 0.000 0.253 12 V C 1.019 177.082 176.094 -0.052 0.000 1.069 12 V CA 2.148 64.411 62.300 -0.061 0.000 1.082 12 V CB 0.627 32.400 31.823 -0.083 0.000 0.680 12 V HN 0.827 nan 8.190 nan 0.000 0.469 13 S N -1.020 114.650 115.700 -0.051 0.000 2.547 13 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 13 S C -1.909 172.676 174.600 -0.025 0.000 1.150 13 S CA -0.499 57.679 58.200 -0.037 0.000 0.850 13 S CB 1.887 65.062 63.200 -0.042 0.000 1.118 13 S HN 0.446 nan 8.310 nan 0.000 0.461 14 D N 1.622 122.014 120.400 -0.014 0.000 2.478 14 D HA 0.618 5.258 4.640 -0.000 0.000 0.240 14 D C -0.187 176.114 176.300 0.001 0.000 1.364 14 D CA -0.287 53.710 54.000 -0.005 0.000 0.987 14 D CB 1.448 42.243 40.800 -0.008 0.000 1.328 14 D HN 0.518 nan 8.370 nan 0.000 0.584 15 K N 1.484 121.890 120.400 0.009 0.000 2.941 15 K HA 0.339 4.659 4.320 -0.000 0.000 0.249 15 K C 0.059 176.672 176.600 0.021 0.000 2.165 15 K CA -0.150 56.145 56.287 0.013 0.000 1.282 15 K CB -0.109 32.398 32.500 0.013 0.000 2.449 15 K HN 0.311 nan 8.250 nan 0.000 0.426 16 M N 3.150 122.768 119.600 0.031 0.000 2.167 16 M HA -0.127 4.353 4.480 -0.000 0.000 0.386 16 M C -0.591 175.734 176.300 0.041 0.000 1.170 16 M CA 1.052 56.376 55.300 0.040 0.000 0.808 16 M CB -0.082 32.553 32.600 0.058 0.000 1.822 16 M HN 0.119 nan 8.290 nan 0.000 0.501 17 E N 4.650 124.873 120.200 0.038 0.000 2.614 17 E HA -0.101 4.249 4.350 -0.000 0.000 0.245 17 E C 0.353 176.987 176.600 0.056 0.000 1.039 17 E CA 0.308 56.731 56.400 0.038 0.000 0.948 17 E CB 0.062 29.783 29.700 0.036 0.000 0.937 17 E HN 0.548 nan 8.360 nan 0.000 0.498 18 K N 0.357 120.781 120.400 0.040 0.000 3.443 18 K HA -0.199 4.121 4.320 -0.000 0.000 0.323 18 K C -0.073 176.563 176.600 0.060 0.000 0.757 18 K CA 1.521 57.828 56.287 0.034 0.000 1.417 18 K CB -1.083 31.468 32.500 0.084 0.000 1.338 18 K HN 0.380 nan 8.250 nan 0.000 0.459 19 S N 0.989 116.749 115.700 0.099 0.000 2.474 19 S HA 0.428 4.898 4.470 -0.000 0.000 0.276 19 S C -0.126 174.521 174.600 0.078 0.000 1.227 19 S CA -0.330 57.943 58.200 0.121 0.000 1.050 19 S CB 0.604 63.879 63.200 0.124 0.000 0.939 19 S HN 0.156 nan 8.310 nan 0.000 0.490 20 I N 3.133 123.746 120.570 0.072 0.000 2.530 20 I HA 0.338 4.508 4.170 -0.000 0.000 0.297 20 I C -0.411 175.718 176.117 0.019 0.000 1.011 20 I CA -0.577 60.743 61.300 0.034 0.000 1.107 20 I CB 1.943 39.951 38.000 0.014 0.000 1.285 20 I HN 0.301 nan 8.210 nan 0.000 0.436 21 V N 6.355 126.252 119.914 -0.028 0.000 2.407 21 V HA 0.537 4.657 4.120 -0.000 0.000 0.278 21 V C -0.135 175.895 176.094 -0.106 0.000 1.037 21 V CA -0.637 61.596 62.300 -0.112 0.000 0.900 21 V CB 1.262 33.001 31.823 -0.141 0.000 0.983 21 V HN 0.415 nan 8.190 nan 0.000 0.459 22 V N 3.509 123.343 119.914 -0.134 0.000 2.735 22 V HA 0.862 4.981 4.120 -0.000 0.000 0.310 22 V C 0.205 176.212 176.094 -0.145 0.000 1.061 22 V CA -0.549 61.685 62.300 -0.110 0.000 0.913 22 V CB 2.017 33.796 31.823 -0.074 0.000 1.005 22 V HN 1.024 nan 8.190 nan 0.000 0.428 23 A N 4.739 127.490 122.820 -0.116 0.000 2.337 23 A HA 0.968 5.288 4.320 -0.000 0.000 0.329 23 A C -1.116 176.406 177.584 -0.104 0.000 1.146 23 A CA -0.439 51.527 52.037 -0.118 0.000 0.800 23 A CB 0.920 19.862 19.000 -0.097 0.000 1.220 23 A HN 0.694 nan 8.150 nan 0.000 0.472 24 I N 2.052 122.554 120.570 -0.113 0.000 2.503 24 I HA 0.225 4.395 4.170 -0.000 0.000 0.282 24 I C 0.204 176.269 176.117 -0.086 0.000 1.059 24 I CA -0.228 61.016 61.300 -0.095 0.000 1.081 24 I CB 1.743 39.679 38.000 -0.106 0.000 1.210 24 I HN 0.841 nan 8.210 nan 0.000 0.450 25 E N 6.653 126.804 120.200 -0.082 0.000 2.369 25 E HA 0.721 5.071 4.350 -0.000 0.000 0.255 25 E C -0.451 176.101 176.600 -0.080 0.000 1.172 25 E CA -0.973 55.376 56.400 -0.084 0.000 0.932 25 E CB 1.217 30.854 29.700 -0.105 0.000 1.040 25 E HN 0.632 nan 8.360 nan 0.000 0.454 26 R N -0.126 120.332 120.500 -0.069 0.000 2.634 26 R HA 0.356 4.695 4.340 -0.000 0.000 0.263 26 R C -1.493 174.839 176.300 0.054 0.000 1.060 26 R CA -0.868 55.219 56.100 -0.021 0.000 0.898 26 R CB 0.442 30.757 30.300 0.025 0.000 1.253 26 R HN 0.342 nan 8.270 nan 0.000 0.461 27 F N 1.320 121.309 119.950 0.066 0.000 2.410 27 F HA 0.579 5.106 4.527 -0.000 0.000 0.334 27 F C 0.325 176.218 175.800 0.156 0.000 1.134 27 F CA -0.330 57.745 58.000 0.125 0.000 1.227 27 F CB 1.775 40.852 39.000 0.128 0.000 1.194 27 F HN 0.341 nan 8.300 nan 0.000 0.571 28 V N 4.445 124.650 119.914 0.484 0.000 2.851 28 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 28 V C -1.028 175.067 176.094 0.002 0.000 1.330 28 V CA -1.058 61.364 62.300 0.204 0.000 0.944 28 V CB 1.711 33.591 31.823 0.095 0.000 1.090 28 V HN 0.777 nan 8.190 nan 0.000 0.436 29 K N 5.296 125.491 120.400 -0.343 0.000 2.270 29 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 29 K C -0.245 176.169 176.600 -0.311 0.000 1.023 29 K CA -0.501 55.326 56.287 -0.766 0.000 0.955 29 K CB 0.491 32.410 32.500 -0.969 0.000 0.975 29 K HN 0.942 nan 8.250 nan 0.000 0.471 30 H N 5.472 124.367 119.070 -0.291 0.000 2.764 30 H HA 0.044 4.600 4.556 -0.000 0.000 0.341 30 H C -1.660 173.569 175.328 -0.165 0.000 1.072 30 H CA -1.580 54.362 56.048 -0.176 0.000 1.444 30 H CB 1.493 31.194 29.762 -0.100 0.000 1.458 30 H HN 0.534 nan 8.280 nan 0.000 0.572 31 P HA -0.156 nan 4.420 nan 0.000 0.219 31 P C 1.127 178.479 177.300 0.087 0.000 1.146 31 P CA 1.160 64.233 63.100 -0.046 0.000 0.808 31 P CB 0.639 32.255 31.700 -0.140 0.000 0.779 32 I N -3.808 116.936 120.570 0.290 0.000 4.578 32 I HA 0.104 4.274 4.170 -0.000 0.000 0.312 32 I C 2.162 178.422 176.117 0.237 0.000 1.224 32 I CA 0.018 61.441 61.300 0.205 0.000 1.318 32 I CB -0.375 37.736 38.000 0.186 0.000 1.388 32 I HN -0.273 nan 8.210 nan 0.000 0.461 33 Y N 1.083 121.255 120.300 -0.212 0.000 2.509 33 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 33 Y C 2.123 177.926 175.900 -0.162 0.000 1.133 33 Y CA 0.248 58.124 58.100 -0.374 0.000 1.283 33 Y CB -0.026 37.923 38.460 -0.850 0.000 1.001 33 Y HN 0.430 nan 8.280 nan 0.000 0.555 34 G N 0.922 109.776 108.800 0.091 0.000 5.045 34 G HA2 -0.449 3.510 3.960 -0.000 0.000 0.229 34 G HA3 -0.449 3.510 3.960 -0.000 0.000 0.229 34 G C 0.373 175.246 174.900 -0.045 0.000 1.440 34 G CA 0.228 45.326 45.100 -0.003 0.000 0.936 34 G HN 0.306 nan 8.290 nan 0.000 0.690 35 K N 2.402 122.835 120.400 0.056 0.000 2.454 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.261 35 K C 0.100 176.776 176.600 0.127 0.000 1.053 35 K CA 0.312 56.679 56.287 0.132 0.000 1.159 35 K CB -0.679 31.900 32.500 0.132 0.000 0.786 35 K HN 0.306 nan 8.250 nan 0.000 0.485 36 F N 4.496 124.461 119.950 0.024 0.000 2.485 36 F HA 0.363 4.890 4.527 0.000 0.000 0.327 36 F C 0.909 176.785 175.800 0.126 0.000 1.203 36 F CA 0.007 58.017 58.000 0.016 0.000 1.295 36 F CB 0.346 39.218 39.000 -0.213 0.000 1.191 36 F HN 0.354 nan 8.300 nan 0.000 0.588 37 I N 0.340 121.136 120.570 0.376 0.000 2.913 37 I HA 0.243 4.413 4.170 -0.000 0.000 0.302 37 I C -0.784 175.533 176.117 0.333 0.000 1.246 37 I CA -1.202 60.282 61.300 0.306 0.000 1.010 37 I CB 2.440 40.546 38.000 0.178 0.000 1.259 37 I HN 0.372 nan 8.210 nan 0.000 0.434 38 K N 3.974 124.496 120.400 0.203 0.000 2.267 38 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 38 K C -0.822 175.799 176.600 0.035 0.000 1.078 38 K CA -0.430 55.897 56.287 0.068 0.000 0.903 38 K CB 0.717 33.201 32.500 -0.027 0.000 1.111 38 K HN 0.410 nan 8.250 nan 0.000 0.475 39 R N 2.095 122.611 120.500 0.026 0.000 2.437 39 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 39 R C -1.038 175.247 176.300 -0.025 0.000 0.955 39 R CA -0.255 55.847 56.100 0.003 0.000 0.851 39 R CB 1.914 32.221 30.300 0.012 0.000 1.161 39 R HN 0.584 nan 8.270 nan 0.000 0.446 40 T N 1.268 115.799 114.554 -0.038 0.000 2.952 40 T HA 0.645 4.995 4.350 -0.000 0.000 0.286 40 T C -0.630 174.031 174.700 -0.064 0.000 1.024 40 T CA -0.631 61.434 62.100 -0.057 0.000 1.029 40 T CB 1.692 70.523 68.868 -0.062 0.000 1.094 40 T HN 0.498 nan 8.240 nan 0.000 0.515 41 T N 2.116 116.617 114.554 -0.087 0.000 2.921 41 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 41 T C -0.835 173.781 174.700 -0.141 0.000 1.013 41 T CA -0.976 61.060 62.100 -0.106 0.000 0.990 41 T CB 1.261 70.057 68.868 -0.120 0.000 1.023 41 T HN 0.382 nan 8.240 nan 0.000 0.447 42 K N 3.007 123.323 120.400 -0.141 0.000 2.253 42 K HA 0.610 4.930 4.320 -0.000 0.000 0.277 42 K C -0.981 175.472 176.600 -0.245 0.000 1.053 42 K CA -0.705 55.469 56.287 -0.189 0.000 0.892 42 K CB 0.813 33.210 32.500 -0.171 0.000 1.102 42 K HN 0.242 nan 8.250 nan 0.000 0.469 43 L N 2.082 123.126 121.223 -0.298 0.000 2.303 43 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 43 L C -0.536 176.143 176.870 -0.318 0.000 1.011 43 L CA -0.858 53.817 54.840 -0.275 0.000 0.818 43 L CB 1.196 43.016 42.059 -0.398 0.000 1.326 43 L HN 0.496 nan 8.230 nan 0.000 0.435 44 H N -0.147 118.874 119.070 -0.081 0.000 2.690 44 H HA 0.518 5.073 4.556 -0.000 0.000 0.280 44 H C -0.511 174.846 175.328 0.048 0.000 1.138 44 H CA -0.714 55.328 56.048 -0.010 0.000 1.241 44 H CB 0.556 30.323 29.762 0.008 0.000 1.394 44 H HN 0.173 nan 8.280 nan 0.000 0.489 45 V N 2.020 122.014 119.914 0.132 0.000 3.003 45 V HA 0.042 4.162 4.120 -0.000 0.000 0.305 45 V C 0.328 176.548 176.094 0.210 0.000 1.078 45 V CA -0.378 62.030 62.300 0.180 0.000 1.083 45 V CB 0.710 32.604 31.823 0.118 0.000 1.039 45 V HN 0.776 nan 8.190 nan 0.000 0.481 46 H N 2.148 121.288 119.070 0.116 0.000 2.504 46 H HA 0.540 5.096 4.556 0.000 0.000 0.322 46 H C -1.086 174.279 175.328 0.062 0.000 1.055 46 H CA -0.763 55.335 56.048 0.082 0.000 1.231 46 H CB 1.085 30.895 29.762 0.079 0.000 1.417 46 H HN 0.667 nan 8.280 nan 0.000 0.472 47 D N 3.897 124.061 120.400 -0.393 0.000 2.375 47 D HA 0.050 4.690 4.640 -0.000 0.000 0.259 47 D C -0.187 175.888 176.300 -0.375 0.000 1.235 47 D CA -0.397 53.393 54.000 -0.349 0.000 0.924 47 D CB 0.598 41.322 40.800 -0.127 0.000 1.143 47 D HN 0.700 nan 8.370 nan 0.000 0.529 48 E N 2.541 122.420 120.200 -0.536 0.000 2.441 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.210 48 E C -0.105 176.440 176.600 -0.091 0.000 1.306 48 E CA 0.223 56.498 56.400 -0.208 0.000 1.307 48 E CB 0.119 29.778 29.700 -0.069 0.000 1.297 48 E HN 0.423 nan 8.360 nan 0.000 0.440 49 N N -0.194 118.452 118.700 -0.090 0.000 1.893 49 N HA -0.036 4.704 4.740 -0.000 0.000 0.232 49 N C -0.317 175.172 175.510 -0.035 0.000 1.392 49 N CA 0.060 53.082 53.050 -0.047 0.000 0.801 49 N CB 0.406 38.866 38.487 -0.045 0.000 1.084 49 N HN 0.093 nan 8.380 nan 0.000 0.479 50 N N 1.789 120.463 118.700 -0.043 0.000 2.713 50 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 50 N C 0.625 176.122 175.510 -0.021 0.000 1.117 50 N CA 1.300 54.334 53.050 -0.026 0.000 0.770 50 N CB -1.423 37.056 38.487 -0.013 0.000 1.137 50 N HN 0.639 nan 8.380 nan 0.000 0.566 51 E N -0.984 119.200 120.200 -0.026 0.000 2.516 51 E HA -0.045 4.305 4.350 -0.000 0.000 0.199 51 E C 0.429 177.019 176.600 -0.016 0.000 1.069 51 E CA 0.770 57.159 56.400 -0.019 0.000 0.876 51 E CB -0.259 29.429 29.700 -0.021 0.000 0.843 51 E HN 0.627 nan 8.360 nan 0.000 0.530 52 C N -0.100 119.189 119.300 -0.018 0.000 2.365 52 C HA 0.866 5.326 4.460 -0.000 0.000 0.349 52 C C 0.838 175.821 174.990 -0.011 0.000 1.191 52 C CA -0.455 58.555 59.018 -0.013 0.000 2.114 52 C CB 0.945 28.677 27.740 -0.013 0.000 2.367 52 C HN 0.238 nan 8.230 nan 0.000 0.530 53 G N 0.663 109.457 108.800 -0.010 0.000 2.552 53 G HA2 0.610 4.570 3.960 -0.000 0.000 0.324 53 G HA3 0.610 4.570 3.960 -0.000 0.000 0.324 53 G C -0.947 173.947 174.900 -0.012 0.000 1.217 53 G CA -0.900 44.194 45.100 -0.010 0.000 0.989 53 G HN 1.107 nan 8.290 nan 0.000 0.490 54 I N -0.394 120.169 120.570 -0.012 0.000 2.581 54 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 54 I C 1.316 177.423 176.117 -0.016 0.000 1.047 54 I CA 1.063 62.354 61.300 -0.016 0.000 1.374 54 I CB 1.159 39.150 38.000 -0.015 0.000 1.423 54 I HN 1.053 nan 8.210 nan 0.000 0.549 55 G N 4.150 112.937 108.800 -0.020 0.000 2.162 55 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 55 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 55 G C -0.209 174.680 174.900 -0.019 0.000 0.976 55 G CA 0.264 45.352 45.100 -0.021 0.000 0.655 55 G HN 0.679 nan 8.290 nan 0.000 0.533 56 D N -0.845 119.545 120.400 -0.017 0.000 2.348 56 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 56 D C 0.492 176.783 176.300 -0.014 0.000 1.110 56 D CA -0.227 53.765 54.000 -0.013 0.000 0.967 56 D CB 1.529 42.323 40.800 -0.010 0.000 1.139 56 D HN 0.117 nan 8.370 nan 0.000 0.466 57 V N 1.994 121.902 119.914 -0.010 0.000 2.259 57 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 57 V C 0.203 176.297 176.094 -0.001 0.000 1.051 57 V CA -0.573 61.722 62.300 -0.009 0.000 0.830 57 V CB 0.386 32.203 31.823 -0.009 0.000 1.080 57 V HN 0.395 nan 8.190 nan 0.000 0.467 58 V N 1.503 121.418 119.914 0.003 0.000 3.211 58 V HA 0.712 4.832 4.120 -0.000 0.000 0.319 58 V C -0.269 175.843 176.094 0.029 0.000 1.096 58 V CA -0.718 61.590 62.300 0.014 0.000 1.029 58 V CB 2.123 33.955 31.823 0.015 0.000 1.137 58 V HN 0.696 nan 8.190 nan 0.000 0.453 59 E N 0.940 121.165 120.200 0.042 0.000 2.238 59 E HA 0.673 5.023 4.350 -0.000 0.000 0.267 59 E C -1.180 175.479 176.600 0.098 0.000 0.887 59 E CA -0.831 55.608 56.400 0.065 0.000 0.769 59 E CB 2.070 31.800 29.700 0.050 0.000 1.187 59 E HN 0.813 nan 8.360 nan 0.000 0.416 60 I N -0.654 120.014 120.570 0.163 0.000 3.343 60 I HA 0.673 4.843 4.170 -0.000 0.000 0.315 60 I C -1.093 175.160 176.117 0.227 0.000 1.153 60 I CA -1.267 60.178 61.300 0.240 0.000 0.952 60 I CB 1.820 40.059 38.000 0.399 0.000 1.287 60 I HN 0.646 nan 8.210 nan 0.000 0.472 61 R N 0.458 121.018 120.500 0.100 0.000 2.604 61 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 61 R C -1.012 174.776 176.300 -0.854 0.000 1.052 61 R CA -0.733 55.182 56.100 -0.308 0.000 0.902 61 R CB 2.001 32.191 30.300 -0.184 0.000 1.233 61 R HN 0.764 nan 8.270 nan 0.000 0.455 62 E N 2.089 121.328 120.200 -1.601 0.000 2.415 62 E HA 0.239 4.589 4.350 -0.000 0.000 0.262 62 E C -0.535 175.650 176.600 -0.692 0.000 1.038 62 E CA 0.012 55.394 56.400 -1.697 0.000 0.921 62 E CB 0.681 29.695 29.700 -1.143 0.000 0.950 62 E HN 0.781 nan 8.360 nan 0.000 0.438 63 C N 1.835 120.863 119.300 -0.452 0.000 3.272 63 C HA 0.497 4.957 4.460 -0.000 0.000 0.363 63 C C -0.252 174.674 174.990 -0.107 0.000 1.514 63 C CA -1.233 57.661 59.018 -0.208 0.000 1.185 63 C CB 0.250 27.906 27.740 -0.140 0.000 1.716 63 C HN 1.067 nan 8.230 nan 0.000 0.440 64 R N 2.080 122.539 120.500 -0.068 0.000 2.566 64 R HA 0.173 4.513 4.340 -0.000 0.000 0.273 64 R C -1.952 174.333 176.300 -0.025 0.000 0.981 64 R CA 0.155 56.231 56.100 -0.041 0.000 1.091 64 R CB 0.290 30.567 30.300 -0.038 0.000 0.924 64 R HN 0.671 nan 8.270 nan 0.000 0.411 65 P HA -0.027 nan 4.420 nan 0.000 0.263 65 P C 0.270 177.552 177.300 -0.029 0.000 1.345 65 P CA 0.249 63.350 63.100 0.001 0.000 1.119 65 P CB 0.185 31.888 31.700 0.004 0.000 1.363 66 L N 1.493 122.686 121.223 -0.049 0.000 2.127 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 66 L C 1.452 178.266 176.870 -0.093 0.000 1.089 66 L CA 1.501 56.271 54.840 -0.117 0.000 0.757 66 L CB -0.713 41.203 42.059 -0.240 0.000 0.899 66 L HN 0.416 nan 8.230 nan 0.000 0.434 67 S N -1.849 113.816 115.700 -0.058 0.000 2.611 67 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 67 S C -1.036 173.536 174.600 -0.047 0.000 1.131 67 S CA -1.080 57.090 58.200 -0.050 0.000 0.826 67 S CB 0.867 64.036 63.200 -0.052 0.000 1.095 67 S HN 0.103 nan 8.310 nan 0.000 0.461 68 K N 1.958 122.326 120.400 -0.054 0.000 2.569 68 K HA 0.041 4.360 4.320 -0.000 0.000 0.280 68 K C 0.517 177.042 176.600 -0.126 0.000 0.984 68 K CA 1.654 57.900 56.287 -0.070 0.000 1.064 68 K CB -0.324 32.136 32.500 -0.067 0.000 0.866 68 K HN 1.400 nan 8.250 nan 0.000 0.492 69 T N 0.924 115.397 114.554 -0.134 0.000 3.795 69 T HA -0.248 4.102 4.350 -0.000 0.000 0.370 69 T C -0.392 174.176 174.700 -0.219 0.000 0.761 69 T CA 1.582 63.532 62.100 -0.249 0.000 1.923 69 T CB -1.231 67.302 68.868 -0.559 0.000 1.795 69 T HN 0.825 nan 8.240 nan 0.000 0.762 70 K N -0.049 120.336 120.400 -0.025 0.000 2.713 70 K HA 0.434 4.754 4.320 -0.000 0.000 0.304 70 K C -0.358 176.317 176.600 0.123 0.000 1.240 70 K CA -0.275 56.058 56.287 0.076 0.000 1.080 70 K CB 0.615 33.135 32.500 0.033 0.000 1.387 70 K HN 0.150 nan 8.250 nan 0.000 0.527 71 S N 2.311 118.172 115.700 0.268 0.000 3.031 71 S HA 0.231 4.701 4.470 -0.000 0.000 0.253 71 S C -1.262 173.539 174.600 0.335 0.000 0.996 71 S CA -0.537 57.816 58.200 0.256 0.000 1.098 71 S CB 0.124 63.459 63.200 0.226 0.000 1.042 71 S HN 0.470 nan 8.310 nan 0.000 0.593 72 W N 1.271 122.607 121.300 0.060 0.000 2.839 72 W HA 0.586 5.245 4.660 -0.001 0.000 0.334 72 W C -0.392 176.184 176.519 0.096 0.000 1.064 72 W CA -0.496 56.888 57.345 0.065 0.000 1.236 72 W CB 1.200 30.695 29.460 0.057 0.000 1.405 72 W HN -0.212 nan 8.180 nan 0.000 0.478 73 T N 4.745 119.441 114.554 0.236 0.000 2.829 73 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 73 T C -0.596 174.186 174.700 0.136 0.000 0.999 73 T CA -0.688 61.525 62.100 0.189 0.000 0.983 73 T CB 1.072 70.032 68.868 0.154 0.000 0.968 73 T HN 0.361 nan 8.240 nan 0.000 0.446 74 L N 5.755 127.037 121.223 0.097 0.000 2.455 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 74 L C 0.985 177.878 176.870 0.040 0.000 1.174 74 L CA 0.314 55.194 54.840 0.067 0.000 0.869 74 L CB 0.441 42.520 42.059 0.033 0.000 1.130 74 L HN 0.650 nan 8.230 nan 0.000 0.474 75 V N 4.050 123.989 119.914 0.041 0.000 2.484 75 V HA 0.275 4.395 4.120 -0.000 0.000 0.236 75 V C 0.858 176.961 176.094 0.015 0.000 1.062 75 V CA 0.351 62.665 62.300 0.024 0.000 1.081 75 V CB -0.584 31.253 31.823 0.024 0.000 0.751 75 V HN 0.946 nan 8.190 nan 0.000 0.484 76 R N -0.154 120.358 120.500 0.019 0.000 2.725 76 R HA 0.715 5.055 4.340 -0.000 0.000 0.277 76 R C -1.740 174.567 176.300 0.012 0.000 0.987 76 R CA -0.722 55.385 56.100 0.012 0.000 0.901 76 R CB 2.181 32.487 30.300 0.010 0.000 1.207 76 R HN 0.038 nan 8.270 nan 0.000 0.463 77 V N 4.036 123.954 119.914 0.006 0.000 2.299 77 V HA 0.037 4.157 4.120 -0.000 0.000 0.255 77 V C 1.650 177.746 176.094 0.003 0.000 1.100 77 V CA -0.423 61.880 62.300 0.004 0.000 0.938 77 V CB 0.509 32.331 31.823 -0.001 0.000 1.139 77 V HN 0.759 nan 8.190 nan 0.000 0.490 78 V N 2.904 122.821 119.914 0.005 0.000 2.215 78 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 78 V C 1.021 177.116 176.094 0.000 0.000 1.054 78 V CA 1.688 63.990 62.300 0.004 0.000 1.012 78 V CB -0.268 31.558 31.823 0.005 0.000 0.639 78 V HN 0.795 nan 8.190 nan 0.000 0.448 79 E N -0.723 119.476 120.200 -0.002 0.000 2.238 79 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 79 E C -0.022 176.575 176.600 -0.005 0.000 0.887 79 E CA -0.647 55.750 56.400 -0.004 0.000 0.769 79 E CB 1.583 31.279 29.700 -0.006 0.000 1.187 79 E HN 0.426 nan 8.360 nan 0.000 0.416 80 K N 2.082 122.479 120.400 -0.006 0.000 2.577 80 K HA 0.677 4.997 4.320 -0.000 0.000 0.210 80 K C -0.060 176.535 176.600 -0.008 0.000 1.048 80 K CA -0.008 56.275 56.287 -0.006 0.000 1.188 80 K CB 0.088 32.585 32.500 -0.006 0.000 0.910 80 K HN 0.567 nan 8.250 nan 0.000 0.483 81 A N -1.083 121.732 122.820 -0.009 0.000 5.100 81 A HA -0.146 4.174 4.320 -0.000 0.000 0.533 81 A C 0.290 177.869 177.584 -0.008 0.000 1.142 81 A CA 0.075 52.106 52.037 -0.010 0.000 0.463 81 A CB -1.351 17.642 19.000 -0.011 0.000 3.021 81 A HN 0.459 nan 8.150 nan 0.000 0.487 82 V N 0.000 119.909 119.914 -0.009 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 82 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556