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 2qal_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 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -1.201 119.369 120.570 -0.000 0.000 2.802 4 I HA 0.526 4.696 4.170 -0.000 0.000 0.298 4 I C -0.880 175.242 176.117 0.009 0.000 1.176 4 I CA -0.871 60.427 61.300 -0.003 0.000 1.025 4 I CB 1.782 39.774 38.000 -0.013 0.000 1.243 4 I HN 0.445 nan 8.210 nan 0.000 0.424 5 R N 2.183 122.689 120.500 0.011 0.000 2.389 5 R HA 0.669 5.009 4.340 -0.000 0.000 0.295 5 R C -0.570 175.768 176.300 0.063 0.000 1.075 5 R CA -0.218 55.904 56.100 0.037 0.000 1.005 5 R CB 0.558 30.884 30.300 0.044 0.000 0.987 5 R HN 0.882 nan 8.270 nan 0.000 0.452 6 T N 0.370 114.976 114.554 0.087 0.000 3.109 6 T HA 0.378 4.728 4.350 -0.000 0.000 0.311 6 T C -0.348 174.423 174.700 0.118 0.000 1.011 6 T CA -1.003 61.172 62.100 0.125 0.000 1.026 6 T CB 0.789 69.708 68.868 0.085 0.000 1.047 6 T HN 0.290 nan 8.240 nan 0.000 0.448 7 L N 3.537 124.857 121.223 0.161 0.000 2.312 7 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 7 L C 0.490 177.381 176.870 0.034 0.000 1.070 7 L CA -1.000 53.883 54.840 0.073 0.000 0.805 7 L CB 1.125 43.203 42.059 0.033 0.000 1.174 7 L HN 0.793 nan 8.230 nan 0.000 0.434 8 Q N 1.927 121.727 119.800 0.001 0.000 2.293 8 Q HA 0.805 5.145 4.340 -0.000 0.000 0.261 8 Q C -0.574 175.403 176.000 -0.040 0.000 0.960 8 Q CA -0.733 55.063 55.803 -0.012 0.000 0.882 8 Q CB 2.368 31.100 28.738 -0.010 0.000 1.275 8 Q HN 0.754 nan 8.270 nan 0.000 0.445 9 G N 1.665 110.438 108.800 -0.045 0.000 2.684 9 G HA2 0.495 4.455 3.960 -0.000 0.000 0.290 9 G HA3 0.495 4.455 3.960 -0.000 0.000 0.290 9 G C -1.487 173.381 174.900 -0.053 0.000 1.425 9 G CA -1.391 43.672 45.100 -0.061 0.000 0.822 9 G HN 0.823 nan 8.290 nan 0.000 0.482 10 R N -0.204 120.263 120.500 -0.055 0.000 2.390 10 R HA 0.561 4.901 4.340 -0.000 0.000 0.291 10 R C -0.545 175.722 176.300 -0.054 0.000 1.070 10 R CA -0.605 55.467 56.100 -0.047 0.000 1.014 10 R CB 1.336 31.611 30.300 -0.043 0.000 1.007 10 R HN 0.159 nan 8.270 nan 0.000 0.466 11 V N 4.366 124.252 119.914 -0.047 0.000 2.521 11 V HA -0.049 4.071 4.120 -0.000 0.000 0.286 11 V C 1.005 177.069 176.094 -0.050 0.000 1.034 11 V CA 0.009 62.278 62.300 -0.051 0.000 1.045 11 V CB 1.297 33.096 31.823 -0.039 0.000 0.974 11 V HN 0.840 nan 8.190 nan 0.000 0.480 12 V N 4.000 123.876 119.914 -0.063 0.000 3.431 12 V HA 0.302 4.421 4.120 -0.000 0.000 0.253 12 V C 0.780 176.844 176.094 -0.049 0.000 1.184 12 V CA 1.253 63.519 62.300 -0.057 0.000 1.104 12 V CB 1.077 32.858 31.823 -0.070 0.000 0.799 12 V HN 0.823 nan 8.190 nan 0.000 0.462 13 S N -0.130 115.538 115.700 -0.054 0.000 2.546 13 S HA 0.536 5.006 4.470 -0.000 0.000 0.272 13 S C -1.715 172.868 174.600 -0.029 0.000 1.140 13 S CA -0.460 57.718 58.200 -0.038 0.000 0.920 13 S CB 1.741 64.917 63.200 -0.040 0.000 1.083 13 S HN 0.385 nan 8.310 nan 0.000 0.476 14 D N 2.673 123.063 120.400 -0.016 0.000 2.823 14 D HA 0.334 4.974 4.640 -0.000 0.000 0.255 14 D C -0.304 175.994 176.300 -0.004 0.000 1.257 14 D CA -0.217 53.777 54.000 -0.011 0.000 0.803 14 D CB 0.241 41.031 40.800 -0.016 0.000 1.384 14 D HN 0.603 nan 8.370 nan 0.000 0.541 15 K N 0.984 121.387 120.400 0.004 0.000 2.520 15 K HA 0.313 4.633 4.320 -0.000 0.000 0.206 15 K C 0.481 177.090 176.600 0.015 0.000 1.122 15 K CA -0.199 56.093 56.287 0.008 0.000 1.045 15 K CB 1.137 33.642 32.500 0.008 0.000 0.932 15 K HN 0.210 nan 8.250 nan 0.000 0.571 16 M N 1.076 120.688 119.600 0.020 0.000 2.598 16 M HA 0.248 4.728 4.480 -0.000 0.000 0.317 16 M C -0.326 175.987 176.300 0.022 0.000 1.201 16 M CA -0.556 54.761 55.300 0.028 0.000 0.971 16 M CB 1.746 34.374 32.600 0.048 0.000 1.657 16 M HN -0.077 nan 8.290 nan 0.000 0.470 17 E N 1.680 121.896 120.200 0.026 0.000 2.217 17 E HA 0.078 4.428 4.350 -0.000 0.000 0.279 17 E C -0.246 176.370 176.600 0.027 0.000 1.068 17 E CA 0.140 56.553 56.400 0.022 0.000 0.882 17 E CB 0.392 30.108 29.700 0.026 0.000 1.039 17 E HN 0.536 nan 8.360 nan 0.000 0.418 18 K N 0.328 120.724 120.400 -0.007 0.000 3.548 18 K HA -0.184 4.136 4.320 -0.000 0.000 0.310 18 K C -0.224 176.342 176.600 -0.056 0.000 1.282 18 K CA 0.968 57.217 56.287 -0.064 0.000 1.008 18 K CB -0.911 31.593 32.500 0.007 0.000 1.265 18 K HN 0.345 nan 8.250 nan 0.000 0.430 19 S N 0.182 115.897 115.700 0.024 0.000 2.565 19 S HA 0.726 5.196 4.470 -0.000 0.000 0.290 19 S C -0.210 174.411 174.600 0.036 0.000 1.150 19 S CA -0.651 57.589 58.200 0.066 0.000 1.058 19 S CB 1.815 65.076 63.200 0.101 0.000 1.032 19 S HN 0.240 nan 8.310 nan 0.000 0.510 20 I N 1.935 122.533 120.570 0.045 0.000 2.644 20 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 20 I C -1.258 174.849 176.117 -0.016 0.000 1.180 20 I CA -0.754 60.550 61.300 0.008 0.000 1.040 20 I CB 2.100 40.092 38.000 -0.013 0.000 1.255 20 I HN 0.310 nan 8.210 nan 0.000 0.422 21 V N 6.775 126.647 119.914 -0.070 0.000 2.407 21 V HA 0.486 4.606 4.120 -0.000 0.000 0.278 21 V C -0.164 175.837 176.094 -0.156 0.000 1.037 21 V CA -0.520 61.666 62.300 -0.189 0.000 0.900 21 V CB 1.473 33.158 31.823 -0.229 0.000 0.983 21 V HN 0.379 nan 8.190 nan 0.000 0.459 22 V N 3.335 123.138 119.914 -0.186 0.000 2.735 22 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 22 V C 0.222 176.213 176.094 -0.172 0.000 1.061 22 V CA -0.646 61.566 62.300 -0.147 0.000 0.913 22 V CB 1.927 33.678 31.823 -0.120 0.000 1.005 22 V HN 1.008 nan 8.190 nan 0.000 0.428 23 A N 4.993 127.734 122.820 -0.132 0.000 2.306 23 A HA 0.973 5.292 4.320 -0.000 0.000 0.330 23 A C -0.589 176.925 177.584 -0.118 0.000 1.146 23 A CA -0.609 51.353 52.037 -0.124 0.000 0.827 23 A CB 0.816 19.761 19.000 -0.092 0.000 1.178 23 A HN 0.934 nan 8.150 nan 0.000 0.490 24 I N 0.236 120.735 120.570 -0.118 0.000 2.529 24 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 24 I C -0.378 175.688 176.117 -0.086 0.000 1.088 24 I CA -0.521 60.714 61.300 -0.110 0.000 1.062 24 I CB 1.495 39.411 38.000 -0.140 0.000 1.218 24 I HN 0.634 nan 8.210 nan 0.000 0.442 25 E N 6.105 126.256 120.200 -0.080 0.000 2.392 25 E HA 0.569 4.919 4.350 -0.000 0.000 0.256 25 E C -0.500 176.050 176.600 -0.083 0.000 1.145 25 E CA -0.739 55.619 56.400 -0.069 0.000 0.929 25 E CB 0.987 30.637 29.700 -0.083 0.000 0.998 25 E HN 0.673 nan 8.360 nan 0.000 0.442 26 R N 0.543 121.016 120.500 -0.044 0.000 2.678 26 R HA 0.252 4.592 4.340 -0.000 0.000 0.267 26 R C -1.270 175.118 176.300 0.146 0.000 1.173 26 R CA -0.737 55.351 56.100 -0.019 0.000 1.061 26 R CB 0.064 30.368 30.300 0.007 0.000 1.262 26 R HN 0.180 nan 8.270 nan 0.000 0.427 27 F N 1.631 121.621 119.950 0.066 0.000 2.480 27 F HA 0.544 5.071 4.527 0.000 0.000 0.319 27 F C 0.756 176.640 175.800 0.141 0.000 1.230 27 F CA -0.690 57.386 58.000 0.126 0.000 1.285 27 F CB 1.279 40.371 39.000 0.153 0.000 1.208 27 F HN 0.364 nan 8.300 nan 0.000 0.579 28 V N 2.114 122.256 119.914 0.379 0.000 2.859 28 V HA 0.165 4.285 4.120 -0.000 0.000 0.276 28 V C -0.896 175.171 176.094 -0.045 0.000 1.496 28 V CA -1.205 61.191 62.300 0.159 0.000 0.929 28 V CB 1.490 33.358 31.823 0.076 0.000 1.147 28 V HN 0.793 nan 8.190 nan 0.000 0.449 29 K N 5.916 126.150 120.400 -0.277 0.000 2.368 29 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 29 K C -0.034 176.405 176.600 -0.268 0.000 1.035 29 K CA -0.380 55.526 56.287 -0.634 0.000 0.973 29 K CB 0.370 32.438 32.500 -0.719 0.000 0.957 29 K HN 0.914 nan 8.250 nan 0.000 0.474 30 H N 6.357 125.267 119.070 -0.266 0.000 2.975 30 H HA 0.034 4.590 4.556 -0.000 0.000 0.303 30 H C -1.789 173.434 175.328 -0.175 0.000 1.023 30 H CA -1.651 54.307 56.048 -0.150 0.000 1.473 30 H CB 1.203 30.941 29.762 -0.040 0.000 1.498 30 H HN 0.527 nan 8.280 nan 0.000 0.549 31 P HA -0.030 nan 4.420 nan 0.000 0.288 31 P C 0.736 178.026 177.300 -0.016 0.000 1.448 31 P CA 0.845 63.914 63.100 -0.053 0.000 0.764 31 P CB -0.099 31.532 31.700 -0.115 0.000 1.472 32 I N -4.426 116.156 120.570 0.021 0.000 4.529 32 I HA 0.040 4.210 4.170 -0.000 0.000 0.408 32 I C 0.273 176.302 176.117 -0.147 0.000 0.875 32 I CA 0.011 61.218 61.300 -0.154 0.000 1.409 32 I CB 0.271 38.064 38.000 -0.345 0.000 2.931 32 I HN -0.250 nan 8.210 nan 0.000 0.872 33 Y N 0.099 120.318 120.300 -0.134 0.000 2.453 33 Y HA 0.339 4.889 4.550 -0.000 0.000 0.247 33 Y C 1.910 177.736 175.900 -0.124 0.000 1.124 33 Y CA 0.205 58.163 58.100 -0.237 0.000 1.243 33 Y CB 1.341 39.469 38.460 -0.554 0.000 1.213 33 Y HN 0.281 nan 8.280 nan 0.000 0.523 34 G N 1.642 110.465 108.800 0.039 0.000 3.163 34 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.227 34 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.227 34 G C 0.509 175.286 174.900 -0.204 0.000 1.300 34 G CA 0.622 45.664 45.100 -0.098 0.000 0.867 34 G HN 0.298 nan 8.290 nan 0.000 0.533 35 K N 1.553 121.942 120.400 -0.017 0.000 2.510 35 K HA 0.159 4.479 4.320 -0.000 0.000 0.272 35 K C -0.319 176.268 176.600 -0.021 0.000 1.025 35 K CA 0.233 56.548 56.287 0.046 0.000 1.134 35 K CB -0.463 32.077 32.500 0.068 0.000 0.827 35 K HN 0.190 nan 8.250 nan 0.000 0.485 36 F N 5.795 125.701 119.950 -0.073 0.000 2.438 36 F HA 0.312 4.839 4.527 0.000 0.000 0.356 36 F C 0.221 175.940 175.800 -0.135 0.000 1.099 36 F CA -0.563 57.352 58.000 -0.141 0.000 1.185 36 F CB 0.392 39.175 39.000 -0.361 0.000 1.115 36 F HN 0.267 nan 8.300 nan 0.000 0.526 37 I N 3.268 123.905 120.570 0.112 0.000 2.460 37 I HA 0.250 4.420 4.170 -0.000 0.000 0.298 37 I C 0.020 176.268 176.117 0.217 0.000 0.989 37 I CA -0.914 60.461 61.300 0.124 0.000 1.173 37 I CB 1.477 39.539 38.000 0.104 0.000 1.338 37 I HN 0.393 nan 8.210 nan 0.000 0.456 38 K N 5.970 126.519 120.400 0.248 0.000 2.219 38 K HA 0.340 4.660 4.320 -0.000 0.000 0.280 38 K C -0.399 176.296 176.600 0.157 0.000 1.104 38 K CA -0.443 56.031 56.287 0.312 0.000 0.925 38 K CB 0.253 32.938 32.500 0.307 0.000 1.261 38 K HN 0.455 nan 8.250 nan 0.000 0.445 39 R N 1.164 121.741 120.500 0.128 0.000 2.532 39 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 39 R C -0.497 175.820 176.300 0.028 0.000 1.032 39 R CA -0.082 56.055 56.100 0.062 0.000 1.089 39 R CB 1.539 31.866 30.300 0.046 0.000 1.098 39 R HN 0.485 nan 8.270 nan 0.000 0.526 40 T N 0.343 114.898 114.554 0.002 0.000 2.900 40 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 40 T C -0.992 173.682 174.700 -0.044 0.000 1.044 40 T CA -0.794 61.290 62.100 -0.027 0.000 0.995 40 T CB 1.968 70.819 68.868 -0.028 0.000 1.072 40 T HN 0.502 nan 8.240 nan 0.000 0.473 41 T N 2.500 117.009 114.554 -0.075 0.000 2.841 41 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 41 T C -0.627 173.991 174.700 -0.136 0.000 1.000 41 T CA -0.964 61.077 62.100 -0.098 0.000 0.977 41 T CB 1.468 70.264 68.868 -0.120 0.000 0.979 41 T HN 0.325 nan 8.240 nan 0.000 0.446 42 K N 2.777 123.099 120.400 -0.131 0.000 2.316 42 K HA 0.511 4.831 4.320 -0.000 0.000 0.267 42 K C -1.185 175.280 176.600 -0.226 0.000 1.025 42 K CA -0.752 55.426 56.287 -0.182 0.000 0.896 42 K CB 0.921 33.328 32.500 -0.154 0.000 1.124 42 K HN 0.233 nan 8.250 nan 0.000 0.451 43 L N 2.206 123.248 121.223 -0.302 0.000 2.330 43 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 43 L C -0.270 176.423 176.870 -0.294 0.000 1.013 43 L CA -0.655 54.020 54.840 -0.276 0.000 0.816 43 L CB 1.192 42.946 42.059 -0.509 0.000 1.287 43 L HN 0.496 nan 8.230 nan 0.000 0.435 44 H N 0.585 119.617 119.070 -0.062 0.000 2.482 44 H HA 0.429 4.985 4.556 -0.000 0.000 0.231 44 H C -0.235 175.133 175.328 0.066 0.000 1.612 44 H CA -0.641 55.410 56.048 0.005 0.000 1.279 44 H CB 0.066 29.845 29.762 0.028 0.000 1.562 44 H HN 0.197 nan 8.280 nan 0.000 0.553 45 V N 0.793 120.777 119.914 0.116 0.000 3.332 45 V HA -0.108 4.012 4.120 -0.000 0.000 0.305 45 V C 0.691 176.906 176.094 0.201 0.000 1.114 45 V CA 0.124 62.532 62.300 0.181 0.000 1.194 45 V CB 0.235 32.126 31.823 0.113 0.000 1.027 45 V HN 0.706 nan 8.190 nan 0.000 0.492 46 H N 1.698 120.840 119.070 0.119 0.000 2.519 46 H HA 0.454 5.010 4.556 0.000 0.000 0.316 46 H C -0.785 174.580 175.328 0.062 0.000 1.065 46 H CA -0.626 55.472 56.048 0.084 0.000 1.264 46 H CB 0.969 30.779 29.762 0.079 0.000 1.413 46 H HN 0.661 nan 8.280 nan 0.000 0.465 47 D N 4.138 124.275 120.400 -0.439 0.000 2.441 47 D HA 0.056 4.696 4.640 -0.000 0.000 0.287 47 D C 0.809 176.847 176.300 -0.437 0.000 1.198 47 D CA -0.291 53.507 54.000 -0.336 0.000 0.894 47 D CB 0.331 41.048 40.800 -0.139 0.000 1.070 47 D HN 0.736 nan 8.370 nan 0.000 0.499 48 E N 1.343 121.147 120.200 -0.660 0.000 2.209 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 48 E C 0.414 176.945 176.600 -0.115 0.000 0.993 48 E CA 0.864 57.079 56.400 -0.309 0.000 0.819 48 E CB 0.397 30.083 29.700 -0.023 0.000 0.745 48 E HN 0.349 nan 8.360 nan 0.000 0.477 49 N N 0.207 118.847 118.700 -0.100 0.000 2.299 49 N HA -0.017 4.723 4.740 -0.000 0.000 0.187 49 N C -0.317 175.165 175.510 -0.047 0.000 1.099 49 N CA 0.404 53.425 53.050 -0.050 0.000 0.867 49 N CB 0.238 38.706 38.487 -0.031 0.000 0.974 49 N HN 0.145 nan 8.380 nan 0.000 0.477 50 N N 0.049 118.709 118.700 -0.067 0.000 2.778 50 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 50 N C 0.687 176.177 175.510 -0.034 0.000 1.069 50 N CA 1.138 54.158 53.050 -0.049 0.000 0.831 50 N CB -1.248 37.219 38.487 -0.034 0.000 1.142 50 N HN 0.609 nan 8.380 nan 0.000 0.573 51 E N -0.561 119.619 120.200 -0.034 0.000 2.114 51 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 51 E C 0.786 177.374 176.600 -0.020 0.000 1.008 51 E CA 1.526 57.912 56.400 -0.022 0.000 0.810 51 E CB -0.527 29.161 29.700 -0.019 0.000 0.739 51 E HN 0.657 nan 8.360 nan 0.000 0.456 52 C N 0.585 119.871 119.300 -0.023 0.000 2.398 52 C HA 0.817 5.277 4.460 -0.000 0.000 0.364 52 C C 0.900 175.878 174.990 -0.021 0.000 1.219 52 C CA -0.431 58.575 59.018 -0.020 0.000 2.312 52 C CB 0.826 28.555 27.740 -0.019 0.000 2.428 52 C HN 0.382 nan 8.230 nan 0.000 0.564 53 G N 0.705 109.494 108.800 -0.018 0.000 3.107 53 G HA2 0.604 4.564 3.960 -0.000 0.000 0.232 53 G HA3 0.604 4.564 3.960 -0.000 0.000 0.232 53 G C -0.808 174.080 174.900 -0.020 0.000 1.339 53 G CA -0.988 44.101 45.100 -0.018 0.000 1.033 53 G HN 1.068 nan 8.290 nan 0.000 0.567 54 I N -0.009 120.550 120.570 -0.019 0.000 2.575 54 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 54 I C 1.425 177.529 176.117 -0.021 0.000 1.085 54 I CA 1.422 62.709 61.300 -0.021 0.000 1.403 54 I CB 1.021 39.010 38.000 -0.019 0.000 1.409 54 I HN 1.105 nan 8.210 nan 0.000 0.557 55 G N 4.761 113.546 108.800 -0.025 0.000 2.304 55 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 55 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 55 G C 0.039 174.925 174.900 -0.023 0.000 1.014 55 G CA 0.301 45.387 45.100 -0.024 0.000 0.619 55 G HN 0.697 nan 8.290 nan 0.000 0.525 56 D N 1.131 121.518 120.400 -0.022 0.000 2.389 56 D HA 0.378 5.018 4.640 -0.000 0.000 0.263 56 D C 0.793 177.080 176.300 -0.022 0.000 1.255 56 D CA 0.070 54.058 54.000 -0.020 0.000 0.914 56 D CB 1.209 41.999 40.800 -0.017 0.000 1.116 56 D HN 0.221 nan 8.370 nan 0.000 0.502 57 V N 4.472 124.373 119.914 -0.021 0.000 2.416 57 V HA 0.017 4.136 4.120 -0.000 0.000 0.260 57 V C 0.711 176.794 176.094 -0.018 0.000 1.018 57 V CA -0.143 62.143 62.300 -0.023 0.000 1.120 57 V CB -0.695 31.114 31.823 -0.023 0.000 1.081 57 V HN 0.339 nan 8.190 nan 0.000 0.474 58 V N 2.239 122.143 119.914 -0.018 0.000 3.096 58 V HA 0.718 4.838 4.120 -0.000 0.000 0.319 58 V C -0.210 175.884 176.094 0.001 0.000 1.082 58 V CA -0.858 61.438 62.300 -0.007 0.000 1.022 58 V CB 2.011 33.831 31.823 -0.005 0.000 1.103 58 V HN 0.730 nan 8.190 nan 0.000 0.455 59 E N 1.341 121.552 120.200 0.018 0.000 2.248 59 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 59 E C -1.365 175.278 176.600 0.071 0.000 0.877 59 E CA -0.831 55.591 56.400 0.037 0.000 0.759 59 E CB 2.128 31.847 29.700 0.032 0.000 1.182 59 E HN 0.893 nan 8.360 nan 0.000 0.418 60 I N -0.015 120.627 120.570 0.120 0.000 3.279 60 I HA 0.693 4.863 4.170 -0.000 0.000 0.315 60 I C -1.528 174.761 176.117 0.288 0.000 1.187 60 I CA -1.132 60.287 61.300 0.198 0.000 0.953 60 I CB 1.469 39.622 38.000 0.254 0.000 1.279 60 I HN 0.671 nan 8.210 nan 0.000 0.465 61 R N 0.596 121.262 120.500 0.278 0.000 2.799 61 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 61 R C -0.923 175.227 176.300 -0.250 0.000 1.010 61 R CA -0.788 55.373 56.100 0.103 0.000 0.916 61 R CB 0.821 31.121 30.300 0.000 0.000 1.228 61 R HN 0.729 nan 8.270 nan 0.000 0.469 62 E N 0.507 120.197 120.200 -0.851 0.000 2.390 62 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 62 E C -0.546 175.709 176.600 -0.575 0.000 1.076 62 E CA -0.313 55.308 56.400 -1.299 0.000 0.905 62 E CB 0.702 29.660 29.700 -1.236 0.000 0.984 62 E HN 0.794 nan 8.360 nan 0.000 0.427 63 C N 1.974 120.989 119.300 -0.474 0.000 3.254 63 C HA 0.541 5.001 4.460 -0.000 0.000 0.374 63 C C -0.327 174.555 174.990 -0.180 0.000 1.710 63 C CA -1.176 57.698 59.018 -0.240 0.000 1.149 63 C CB 0.256 27.908 27.740 -0.147 0.000 2.019 63 C HN 1.025 nan 8.230 nan 0.000 0.427 64 R N 2.077 122.507 120.500 -0.117 0.000 2.623 64 R HA 0.293 4.633 4.340 -0.000 0.000 0.271 64 R C -2.054 174.203 176.300 -0.072 0.000 1.043 64 R CA -0.163 55.885 56.100 -0.086 0.000 1.083 64 R CB 0.396 30.654 30.300 -0.070 0.000 0.974 64 R HN 0.672 nan 8.270 nan 0.000 0.436 65 P HA -0.016 nan 4.420 nan 0.000 0.263 65 P C 0.234 177.512 177.300 -0.037 0.000 1.345 65 P CA 0.304 63.389 63.100 -0.026 0.000 1.119 65 P CB 0.204 31.895 31.700 -0.015 0.000 1.363 66 L N 1.523 122.717 121.223 -0.048 0.000 2.265 66 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 66 L C 1.398 178.235 176.870 -0.054 0.000 1.117 66 L CA 1.230 56.016 54.840 -0.090 0.000 0.782 66 L CB -0.549 41.407 42.059 -0.171 0.000 0.914 66 L HN 0.438 nan 8.230 nan 0.000 0.441 67 S N -1.967 113.721 115.700 -0.020 0.000 2.688 67 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 67 S C -1.144 173.452 174.600 -0.006 0.000 1.060 67 S CA -1.033 57.160 58.200 -0.012 0.000 0.844 67 S CB 0.611 63.809 63.200 -0.005 0.000 1.095 67 S HN 0.086 nan 8.310 nan 0.000 0.466 68 K N 1.378 121.767 120.400 -0.018 0.000 2.518 68 K HA 0.144 4.464 4.320 -0.000 0.000 0.276 68 K C 0.737 177.303 176.600 -0.056 0.000 0.974 68 K CA 1.390 57.659 56.287 -0.029 0.000 0.986 68 K CB -0.077 32.401 32.500 -0.037 0.000 0.901 68 K HN 1.308 nan 8.250 nan 0.000 0.497 69 T N -0.360 114.155 114.554 -0.065 0.000 3.799 69 T HA -0.280 4.070 4.350 -0.000 0.000 0.358 69 T C -0.343 174.314 174.700 -0.072 0.000 0.759 69 T CA 1.712 63.732 62.100 -0.132 0.000 1.869 69 T CB -1.283 67.360 68.868 -0.375 0.000 1.837 69 T HN 0.760 nan 8.240 nan 0.000 0.762 70 K N -0.818 119.612 120.400 0.050 0.000 2.651 70 K HA 0.529 4.849 4.320 -0.000 0.000 0.259 70 K C -0.280 176.414 176.600 0.157 0.000 1.017 70 K CA -0.262 56.108 56.287 0.137 0.000 0.897 70 K CB 1.437 33.994 32.500 0.096 0.000 1.262 70 K HN 0.017 nan 8.250 nan 0.000 0.460 71 S N 3.528 119.402 115.700 0.290 0.000 3.088 71 S HA 0.280 4.750 4.470 -0.000 0.000 0.249 71 S C -1.802 172.853 174.600 0.092 0.000 0.877 71 S CA -0.513 57.785 58.200 0.164 0.000 1.184 71 S CB 0.216 63.479 63.200 0.105 0.000 1.170 71 S HN 0.533 nan 8.310 nan 0.000 0.603 72 W N 1.110 122.441 121.300 0.052 0.000 2.883 72 W HA 0.597 5.256 4.660 -0.001 0.000 0.335 72 W C -0.403 176.168 176.519 0.087 0.000 1.083 72 W CA -0.466 56.912 57.345 0.056 0.000 1.233 72 W CB 1.356 30.846 29.460 0.051 0.000 1.412 72 W HN -0.117 nan 8.180 nan 0.000 0.490 73 T N 4.504 119.212 114.554 0.256 0.000 2.829 73 T HA 0.320 4.670 4.350 -0.000 0.000 0.280 73 T C -0.596 174.209 174.700 0.176 0.000 0.999 73 T CA -0.703 61.531 62.100 0.223 0.000 0.983 73 T CB 1.087 70.059 68.868 0.172 0.000 0.968 73 T HN 0.383 nan 8.240 nan 0.000 0.446 74 L N 5.811 127.116 121.223 0.136 0.000 2.513 74 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 74 L C 1.249 178.160 176.870 0.069 0.000 1.187 74 L CA 0.402 55.294 54.840 0.086 0.000 0.895 74 L CB 0.386 42.468 42.059 0.039 0.000 1.147 74 L HN 0.687 nan 8.230 nan 0.000 0.483 75 V N 3.804 123.756 119.914 0.063 0.000 2.492 75 V HA 0.267 4.387 4.120 -0.000 0.000 0.241 75 V C 0.746 176.858 176.094 0.030 0.000 1.041 75 V CA 0.712 63.040 62.300 0.046 0.000 1.057 75 V CB -0.392 31.459 31.823 0.047 0.000 0.711 75 V HN 1.013 nan 8.190 nan 0.000 0.468 76 R N -0.856 119.660 120.500 0.026 0.000 2.728 76 R HA 0.585 4.925 4.340 -0.000 0.000 0.259 76 R C -1.863 174.443 176.300 0.011 0.000 1.057 76 R CA -0.652 55.458 56.100 0.015 0.000 0.908 76 R CB 1.506 31.814 30.300 0.013 0.000 1.259 76 R HN 0.001 nan 8.270 nan 0.000 0.472 77 V N 2.424 122.341 119.914 0.004 0.000 2.775 77 V HA 0.181 4.301 4.120 -0.000 0.000 0.299 77 V C 0.725 176.818 176.094 -0.001 0.000 1.062 77 V CA -0.273 62.027 62.300 -0.001 0.000 1.063 77 V CB 1.591 33.412 31.823 -0.005 0.000 0.994 77 V HN 0.690 nan 8.190 nan 0.000 0.483 78 V N 1.060 120.972 119.914 -0.004 0.000 3.432 78 V HA 0.401 4.520 4.120 -0.000 0.000 0.298 78 V C -0.058 176.031 176.094 -0.008 0.000 1.464 78 V CA 0.042 62.339 62.300 -0.005 0.000 1.046 78 V CB 0.127 31.947 31.823 -0.006 0.000 0.887 78 V HN 0.945 nan 8.190 nan 0.000 0.441 79 E N 1.272 121.466 120.200 -0.009 0.000 2.830 79 E HA 0.272 4.622 4.350 -0.000 0.000 0.333 79 E C -0.883 175.710 176.600 -0.011 0.000 0.974 79 E CA -0.587 55.806 56.400 -0.010 0.000 0.819 79 E CB 0.855 30.548 29.700 -0.012 0.000 1.293 79 E HN 0.165 nan 8.360 nan 0.000 0.419 80 K N 3.364 123.758 120.400 -0.010 0.000 3.277 80 K HA 0.746 5.066 4.320 -0.000 0.000 0.280 80 K C 0.107 176.700 176.600 -0.011 0.000 1.182 80 K CA 0.115 56.396 56.287 -0.010 0.000 1.219 80 K CB -0.319 32.176 32.500 -0.008 0.000 1.373 80 K HN 0.835 nan 8.250 nan 0.000 0.392 81 A N -1.199 121.613 122.820 -0.012 0.000 2.439 81 A HA -0.137 4.182 4.320 -0.000 0.000 0.686 81 A C 0.115 177.692 177.584 -0.011 0.000 0.142 81 A CA 0.140 52.169 52.037 -0.013 0.000 0.040 81 A CB -0.935 18.057 19.000 -0.013 0.000 3.973 81 A HN 0.351 nan 8.150 nan 0.000 0.548 82 V N 0.000 119.907 119.914 -0.011 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 82 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556