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 2qke_1_F DATA FIRST_RESID 2 DATA SEQUENCE APLRKTYVLK LYVAGNTPNS VRALKTLNNI LEKEFKGVYA LKVIDVLKNP DATA SEQUENCE QLAEEDKILA TPTLAKVLPP PVRRIIGDLS NREKVLIGLD LLYEEIGDQA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 P HA 0.490 nan 4.420 nan 0.000 0.252 3 P C 0.336 177.628 177.300 -0.014 0.000 1.727 3 P CA -0.067 63.027 63.100 -0.010 0.000 1.134 3 P CB -0.898 30.797 31.700 -0.008 0.000 1.876 4 L N 0.028 121.241 121.223 -0.017 0.000 3.727 4 L HA -0.252 4.088 4.340 0.000 0.000 0.327 4 L C -0.147 176.707 176.870 -0.028 0.000 1.191 4 L CA 1.034 55.859 54.840 -0.024 0.000 1.314 4 L CB -1.333 40.707 42.059 -0.031 0.000 1.369 4 L HN 0.845 nan 8.230 nan 0.000 0.566 5 R N -1.588 118.887 120.500 -0.043 0.000 2.780 5 R HA 0.812 5.152 4.340 0.000 0.000 0.280 5 R C -1.803 174.437 176.300 -0.100 0.000 1.016 5 R CA -1.158 54.912 56.100 -0.050 0.000 0.854 5 R CB 1.073 31.353 30.300 -0.034 0.000 1.293 5 R HN 0.665 nan 8.270 nan 0.000 0.483 6 K N 0.560 120.881 120.400 -0.132 0.000 2.324 6 K HA 0.638 4.958 4.320 0.000 0.000 0.253 6 K C -1.109 175.290 176.600 -0.334 0.000 0.932 6 K CA -0.607 55.491 56.287 -0.315 0.000 0.799 6 K CB 2.402 34.669 32.500 -0.389 0.000 1.154 6 K HN 0.870 nan 8.250 nan 0.000 0.425 7 T N -2.141 112.135 114.554 -0.463 0.000 2.711 7 T HA 0.345 4.695 4.350 0.000 0.000 0.302 7 T C -1.215 173.298 174.700 -0.311 0.000 1.373 7 T CA -0.884 61.058 62.100 -0.263 0.000 1.000 7 T CB 0.150 68.985 68.868 -0.055 0.000 1.483 7 T HN 0.355 nan 8.240 nan 0.000 0.499 8 Y N 0.440 120.766 120.300 0.044 0.000 2.359 8 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 8 Y C 0.383 176.345 175.900 0.104 0.000 1.058 8 Y CA -0.377 57.792 58.100 0.114 0.000 1.244 8 Y CB 0.898 39.453 38.460 0.160 0.000 1.187 8 Y HN 0.436 nan 8.280 nan 0.000 0.510 9 V N 5.814 125.846 119.914 0.198 0.000 2.427 9 V HA 0.149 4.269 4.120 0.000 0.000 0.286 9 V C -0.421 175.751 176.094 0.131 0.000 1.034 9 V CA -0.848 61.526 62.300 0.124 0.000 0.893 9 V CB 1.478 33.320 31.823 0.033 0.000 0.982 9 V HN 0.460 nan 8.190 nan 0.000 0.452 10 L N 6.645 127.920 121.223 0.087 0.000 2.288 10 L HA 0.408 4.748 4.340 0.000 0.000 0.283 10 L C 0.223 177.076 176.870 -0.028 0.000 1.072 10 L CA 0.028 54.884 54.840 0.026 0.000 0.862 10 L CB 0.107 42.145 42.059 -0.036 0.000 1.245 10 L HN 0.520 nan 8.230 nan 0.000 0.432 11 K N 5.253 125.632 120.400 -0.035 0.000 2.284 11 K HA 0.361 4.681 4.320 0.000 0.000 0.287 11 K C -0.940 175.523 176.600 -0.228 0.000 1.081 11 K CA -0.526 55.659 56.287 -0.170 0.000 0.910 11 K CB 0.848 33.248 32.500 -0.166 0.000 1.088 11 K HN 0.380 nan 8.250 nan 0.000 0.478 12 L N 3.739 124.796 121.223 -0.276 0.000 2.309 12 L HA 0.306 4.646 4.340 0.000 0.000 0.282 12 L C -0.816 175.848 176.870 -0.344 0.000 1.036 12 L CA -0.356 54.376 54.840 -0.180 0.000 0.806 12 L CB 0.546 42.547 42.059 -0.097 0.000 1.220 12 L HN 0.420 nan 8.230 nan 0.000 0.429 13 Y N 3.009 123.306 120.300 -0.006 0.000 2.402 13 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 13 Y C 0.018 175.915 175.900 -0.005 0.000 0.960 13 Y CA -1.092 57.006 58.100 -0.004 0.000 1.228 13 Y CB 1.419 39.877 38.460 -0.002 0.000 1.120 13 Y HN 0.329 nan 8.280 nan 0.000 0.491 14 V N -0.045 119.921 119.914 0.086 0.000 2.667 14 V HA 0.912 5.032 4.120 0.000 0.000 0.308 14 V C 0.152 176.279 176.094 0.056 0.000 1.048 14 V CA -1.258 61.075 62.300 0.055 0.000 0.928 14 V CB 1.685 33.517 31.823 0.017 0.000 1.004 14 V HN 0.779 nan 8.190 nan 0.000 0.444 15 A N 3.466 126.311 122.820 0.043 0.000 2.923 15 A HA 0.788 5.108 4.320 0.000 0.000 0.306 15 A C 1.036 178.633 177.584 0.022 0.000 1.542 15 A CA 0.426 52.483 52.037 0.034 0.000 1.225 15 A CB -1.161 17.855 19.000 0.027 0.000 1.147 15 A HN 2.735 nan 8.150 nan 0.000 0.542 16 G N 1.269 110.080 108.800 0.020 0.000 2.685 16 G HA2 -0.136 3.824 3.960 0.000 0.000 0.387 16 G HA3 -0.136 3.824 3.960 0.000 0.000 0.387 16 G C -0.827 174.078 174.900 0.007 0.000 1.324 16 G CA -0.525 44.582 45.100 0.012 0.000 0.878 16 G HN 0.780 nan 8.290 nan 0.000 0.527 17 N N -0.521 118.181 118.700 0.004 0.000 2.321 17 N HA 0.830 5.570 4.740 0.000 0.000 0.290 17 N C -0.253 175.258 175.510 0.001 0.000 1.212 17 N CA 0.232 53.282 53.050 0.001 0.000 0.767 17 N CB 2.298 40.784 38.487 -0.002 0.000 1.494 17 N HN 1.315 nan 8.380 nan 0.000 0.479 18 T N -3.202 111.352 114.554 -0.000 0.000 2.843 18 T HA 0.428 4.778 4.350 0.000 0.000 0.302 18 T C -2.298 172.401 174.700 -0.001 0.000 1.232 18 T CA -1.319 60.781 62.100 -0.000 0.000 1.009 18 T CB 2.438 71.307 68.868 0.000 0.000 1.254 18 T HN 0.108 nan 8.240 nan 0.000 0.504 19 P HA -0.168 nan 4.420 nan 0.000 0.213 19 P C 1.157 178.456 177.300 -0.002 0.000 1.170 19 P CA 1.490 64.590 63.100 -0.001 0.000 0.902 19 P CB -0.146 31.554 31.700 -0.001 0.000 0.789 20 N N 0.298 118.997 118.700 -0.001 0.000 2.043 20 N HA -0.139 4.601 4.740 0.000 0.000 0.193 20 N C 2.122 177.630 175.510 -0.003 0.000 1.037 20 N CA 2.106 55.154 53.050 -0.002 0.000 0.851 20 N CB -1.196 37.290 38.487 -0.001 0.000 1.027 20 N HN 0.329 nan 8.380 nan 0.000 0.422 21 S N 0.750 116.448 115.700 -0.003 0.000 2.383 21 S HA -0.091 4.379 4.470 0.000 0.000 0.229 21 S C 2.173 176.769 174.600 -0.006 0.000 1.030 21 S CA 1.357 59.554 58.200 -0.005 0.000 1.002 21 S CB -0.737 62.461 63.200 -0.003 0.000 0.829 21 S HN 0.093 nan 8.310 nan 0.000 0.467 22 V N 2.016 121.926 119.914 -0.005 0.000 2.548 22 V HA -0.042 4.078 4.120 0.000 0.000 0.249 22 V C 2.882 178.973 176.094 -0.005 0.000 1.055 22 V CA 1.822 64.118 62.300 -0.006 0.000 1.065 22 V CB -0.931 30.889 31.823 -0.005 0.000 0.681 22 V HN 0.515 nan 8.190 nan 0.000 0.462 23 R N 0.607 121.105 120.500 -0.004 0.000 2.075 23 R HA -0.155 4.185 4.340 0.000 0.000 0.230 23 R C 2.391 178.689 176.300 -0.003 0.000 1.140 23 R CA 1.794 57.892 56.100 -0.003 0.000 0.928 23 R CB -0.559 29.740 30.300 -0.001 0.000 0.834 23 R HN 0.436 nan 8.270 nan 0.000 0.429 24 A N 1.288 124.106 122.820 -0.004 0.000 1.940 24 A HA -0.156 4.164 4.320 0.000 0.000 0.219 24 A C 2.271 179.850 177.584 -0.009 0.000 1.176 24 A CA 1.316 53.349 52.037 -0.006 0.000 0.631 24 A CB -0.647 18.349 19.000 -0.007 0.000 0.814 24 A HN 0.406 nan 8.150 nan 0.000 0.446 25 L N -1.067 120.149 121.223 -0.011 0.000 2.191 25 L HA -0.206 4.134 4.340 0.000 0.000 0.212 25 L C 2.525 179.388 176.870 -0.011 0.000 1.103 25 L CA 1.568 56.399 54.840 -0.015 0.000 0.769 25 L CB -0.317 41.731 42.059 -0.018 0.000 0.908 25 L HN 0.444 nan 8.230 nan 0.000 0.438 26 K N -1.008 119.388 120.400 -0.006 0.000 2.067 26 K HA -0.047 4.273 4.320 0.000 0.000 0.203 26 K C 2.044 178.646 176.600 0.003 0.000 1.048 26 K CA 1.446 57.731 56.287 -0.002 0.000 0.954 26 K CB -0.250 32.249 32.500 -0.001 0.000 0.737 26 K HN 0.175 nan 8.250 nan 0.000 0.444 27 T N 2.795 117.350 114.554 0.002 0.000 2.607 27 T HA -0.197 4.153 4.350 0.000 0.000 0.267 27 T C 1.807 176.513 174.700 0.010 0.000 1.049 27 T CA 1.582 63.686 62.100 0.007 0.000 1.162 27 T CB -0.403 68.468 68.868 0.005 0.000 0.863 27 T HN 0.103 nan 8.240 nan 0.000 0.424 28 L N 2.412 123.635 121.223 0.001 0.000 1.971 28 L HA -0.175 4.165 4.340 0.000 0.000 0.215 28 L C 2.216 179.091 176.870 0.008 0.000 1.072 28 L CA 2.064 56.902 54.840 -0.003 0.000 0.758 28 L CB -1.060 40.986 42.059 -0.021 0.000 0.889 28 L HN 0.269 nan 8.230 nan 0.000 0.433 29 N N -0.091 118.613 118.700 0.006 0.000 2.061 29 N HA -0.317 4.423 4.740 0.000 0.000 0.193 29 N C 1.788 177.318 175.510 0.032 0.000 1.030 29 N CA 1.939 54.999 53.050 0.016 0.000 0.856 29 N CB -0.480 38.011 38.487 0.007 0.000 1.023 29 N HN 0.650 nan 8.380 nan 0.000 0.424 30 N N 1.091 119.807 118.700 0.027 0.000 2.011 30 N HA -0.181 4.559 4.740 0.000 0.000 0.199 30 N C 2.018 177.559 175.510 0.052 0.000 1.047 30 N CA 2.265 55.335 53.050 0.033 0.000 0.863 30 N CB -0.663 37.839 38.487 0.024 0.000 1.056 30 N HN 0.387 nan 8.380 nan 0.000 0.427 31 I N 0.200 120.805 120.570 0.058 0.000 2.145 31 I HA -0.327 3.843 4.170 0.000 0.000 0.244 31 I C 2.189 178.398 176.117 0.154 0.000 1.075 31 I CA 1.276 62.633 61.300 0.094 0.000 1.332 31 I CB -0.490 37.563 38.000 0.088 0.000 1.033 31 I HN 0.257 nan 8.210 nan 0.000 0.410 32 L N 0.106 121.418 121.223 0.148 0.000 2.191 32 L HA -0.183 4.157 4.340 0.000 0.000 0.212 32 L C 2.079 179.069 176.870 0.199 0.000 1.103 32 L CA 1.282 56.255 54.840 0.223 0.000 0.769 32 L CB -0.561 41.592 42.059 0.156 0.000 0.908 32 L HN 0.333 nan 8.230 nan 0.000 0.438 33 E N -0.411 119.861 120.200 0.121 0.000 2.489 33 E HA -0.102 4.248 4.350 0.000 0.000 0.193 33 E C 1.755 178.395 176.600 0.066 0.000 1.057 33 E CA 0.106 56.557 56.400 0.086 0.000 0.866 33 E CB 0.386 30.120 29.700 0.056 0.000 0.916 33 E HN 0.377 nan 8.360 nan 0.000 0.500 34 K N 0.838 121.281 120.400 0.071 0.000 2.344 34 K HA 0.030 4.350 4.320 0.000 0.000 0.200 34 K C 1.384 177.988 176.600 0.007 0.000 1.132 34 K CA 0.417 56.726 56.287 0.036 0.000 0.935 34 K CB 0.535 33.056 32.500 0.035 0.000 1.089 34 K HN -0.077 nan 8.250 nan 0.000 0.496 35 E N -0.707 119.509 120.200 0.026 0.000 2.162 35 E HA 0.068 4.418 4.350 0.000 0.000 0.193 35 E C -0.106 176.290 176.600 -0.339 0.000 0.953 35 E CA 0.372 56.688 56.400 -0.140 0.000 0.849 35 E CB 0.399 30.045 29.700 -0.089 0.000 0.810 35 E HN 0.101 nan 8.360 nan 0.000 0.470 36 F N 2.417 122.427 119.950 0.099 0.000 2.848 36 F HA 0.204 4.732 4.527 0.000 0.000 0.321 36 F C -0.431 175.430 175.800 0.102 0.000 1.281 36 F CA -1.114 56.969 58.000 0.139 0.000 1.209 36 F CB 0.176 39.367 39.000 0.320 0.000 1.152 36 F HN -0.267 nan 8.300 nan 0.000 0.521 37 K N -0.765 119.715 120.400 0.133 0.000 2.524 37 K HA 0.292 4.612 4.320 0.000 0.000 0.279 37 K C 1.198 177.849 176.600 0.085 0.000 0.993 37 K CA 0.484 56.825 56.287 0.090 0.000 1.030 37 K CB -0.391 32.129 32.500 0.034 0.000 0.891 37 K HN 0.478 nan 8.250 nan 0.000 0.488 38 G N 1.048 109.892 108.800 0.074 0.000 2.309 38 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 38 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 38 G C 0.445 175.374 174.900 0.049 0.000 1.002 38 G CA 0.582 45.713 45.100 0.052 0.000 0.786 38 G HN 0.453 nan 8.290 nan 0.000 0.511 39 V N -2.391 117.556 119.914 0.055 0.000 3.090 39 V HA 0.344 4.465 4.120 0.000 0.000 0.237 39 V C 0.570 176.572 176.094 -0.155 0.000 1.209 39 V CA 0.846 63.103 62.300 -0.071 0.000 1.209 39 V CB 0.150 31.879 31.823 -0.156 0.000 0.971 39 V HN 0.320 nan 8.190 nan 0.000 0.477 40 Y N -0.147 120.260 120.300 0.177 0.000 2.442 40 Y HA 0.796 5.346 4.550 0.000 0.000 0.344 40 Y C -0.116 175.833 175.900 0.081 0.000 0.976 40 Y CA -0.676 57.494 58.100 0.117 0.000 1.040 40 Y CB 1.977 40.454 38.460 0.028 0.000 1.228 40 Y HN 0.076 nan 8.280 nan 0.000 0.451 41 A N 3.083 126.035 122.820 0.220 0.000 2.374 41 A HA 0.672 4.992 4.320 0.000 0.000 0.305 41 A C -1.874 175.753 177.584 0.072 0.000 1.053 41 A CA -0.666 51.438 52.037 0.112 0.000 0.726 41 A CB 1.272 20.306 19.000 0.057 0.000 1.229 41 A HN 0.688 nan 8.150 nan 0.000 0.431 42 L N 1.461 122.706 121.223 0.038 0.000 2.350 42 L HA 0.709 5.049 4.340 0.000 0.000 0.275 42 L C 0.043 176.899 176.870 -0.024 0.000 1.099 42 L CA 0.299 55.138 54.840 -0.002 0.000 0.808 42 L CB 0.917 42.970 42.059 -0.010 0.000 1.149 42 L HN 0.674 nan 8.230 nan 0.000 0.442 43 K N 4.071 124.438 120.400 -0.056 0.000 2.652 43 K HA 0.510 4.830 4.320 0.000 0.000 0.249 43 K C -1.934 174.585 176.600 -0.135 0.000 0.986 43 K CA -0.599 55.641 56.287 -0.079 0.000 0.867 43 K CB 1.355 33.809 32.500 -0.075 0.000 1.201 43 K HN 0.484 nan 8.250 nan 0.000 0.450 44 V N 5.539 125.384 119.914 -0.116 0.000 2.509 44 V HA 0.460 4.580 4.120 0.000 0.000 0.284 44 V C 0.135 176.135 176.094 -0.156 0.000 1.047 44 V CA -0.562 61.652 62.300 -0.143 0.000 0.952 44 V CB 1.311 33.083 31.823 -0.086 0.000 0.988 44 V HN 0.667 nan 8.190 nan 0.000 0.469 45 I N 3.237 123.674 120.570 -0.221 0.000 2.448 45 I HA 0.277 4.447 4.170 0.000 0.000 0.281 45 I C -0.588 175.506 176.117 -0.038 0.000 1.027 45 I CA -0.400 60.809 61.300 -0.152 0.000 1.111 45 I CB 1.642 39.485 38.000 -0.261 0.000 1.236 45 I HN 0.548 nan 8.210 nan 0.000 0.452 46 D N 6.213 126.609 120.400 -0.007 0.000 2.374 46 D HA 0.095 4.735 4.640 0.000 0.000 0.240 46 D C 1.031 177.358 176.300 0.046 0.000 1.229 46 D CA -0.023 53.988 54.000 0.019 0.000 0.895 46 D CB 1.541 42.345 40.800 0.006 0.000 1.046 46 D HN 0.263 nan 8.370 nan 0.000 0.498 47 V N 4.569 124.527 119.914 0.073 0.000 2.720 47 V HA -0.206 3.914 4.120 0.000 0.000 0.256 47 V C 2.188 178.307 176.094 0.042 0.000 1.082 47 V CA 0.709 63.053 62.300 0.074 0.000 1.101 47 V CB -0.397 31.474 31.823 0.080 0.000 0.693 47 V HN 0.494 nan 8.190 nan 0.000 0.479 48 L N 0.165 121.407 121.223 0.032 0.000 2.044 48 L HA -0.074 4.266 4.340 0.000 0.000 0.205 48 L C 2.312 179.193 176.870 0.018 0.000 1.075 48 L CA 2.015 56.867 54.840 0.021 0.000 0.747 48 L CB -0.830 41.239 42.059 0.017 0.000 0.903 48 L HN 0.269 nan 8.230 nan 0.000 0.435 49 K N -0.301 120.109 120.400 0.017 0.000 1.963 49 K HA -0.078 4.242 4.320 0.000 0.000 0.216 49 K C 0.100 176.709 176.600 0.016 0.000 1.045 49 K CA 1.292 57.587 56.287 0.013 0.000 0.954 49 K CB 0.011 32.517 32.500 0.010 0.000 0.732 49 K HN 0.270 nan 8.250 nan 0.000 0.442 50 N N 1.161 119.874 118.700 0.022 0.000 2.546 50 N HA 0.143 4.883 4.740 0.000 0.000 0.238 50 N C -2.336 173.196 175.510 0.036 0.000 0.984 50 N CA -1.294 51.772 53.050 0.026 0.000 0.935 50 N CB 1.631 40.133 38.487 0.026 0.000 1.122 50 N HN 0.121 nan 8.380 nan 0.000 0.510 51 P HA -0.072 nan 4.420 nan 0.000 0.217 51 P C 0.286 177.603 177.300 0.029 0.000 1.154 51 P CA 0.987 64.105 63.100 0.029 0.000 0.841 51 P CB 0.456 32.167 31.700 0.018 0.000 0.788 52 Q N -0.486 119.329 119.800 0.024 0.000 2.469 52 Q HA 0.148 4.488 4.340 0.000 0.000 0.279 52 Q C -0.450 175.571 176.000 0.034 0.000 1.097 52 Q CA 0.245 56.061 55.803 0.022 0.000 0.951 52 Q CB 0.065 28.814 28.738 0.018 0.000 1.297 52 Q HN 0.015 nan 8.270 nan 0.000 0.465 53 L N 0.801 122.039 121.223 0.025 0.000 2.365 53 L HA 0.562 4.902 4.340 0.000 0.000 0.273 53 L C -0.584 176.306 176.870 0.034 0.000 1.000 53 L CA -0.144 54.718 54.840 0.035 0.000 0.819 53 L CB 1.595 43.655 42.059 0.002 0.000 1.284 53 L HN 0.796 nan 8.230 nan 0.000 0.418 54 A N 2.680 125.530 122.820 0.051 0.000 2.307 54 A HA 0.217 4.537 4.320 0.000 0.000 0.271 54 A C 1.038 178.640 177.584 0.030 0.000 1.188 54 A CA 0.443 52.504 52.037 0.039 0.000 0.810 54 A CB 0.083 19.111 19.000 0.048 0.000 1.123 54 A HN 0.864 nan 8.150 nan 0.000 0.509 55 E N -0.545 119.670 120.200 0.025 0.000 2.008 55 E HA -0.111 4.239 4.350 0.000 0.000 0.191 55 E C 1.484 178.099 176.600 0.024 0.000 0.986 55 E CA 2.019 58.431 56.400 0.020 0.000 0.807 55 E CB -0.289 29.421 29.700 0.017 0.000 0.766 55 E HN 0.682 nan 8.360 nan 0.000 0.450 56 E N 0.544 120.763 120.200 0.031 0.000 2.512 56 E HA 0.038 4.388 4.350 0.000 0.000 0.195 56 E C -0.599 176.032 176.600 0.052 0.000 1.083 56 E CA 0.254 56.677 56.400 0.038 0.000 0.873 56 E CB -0.013 29.712 29.700 0.041 0.000 0.897 56 E HN 0.165 nan 8.360 nan 0.000 0.514 57 D N 1.389 121.822 120.400 0.055 0.000 2.325 57 D HA 0.103 4.743 4.640 0.000 0.000 0.251 57 D C -0.311 176.005 176.300 0.026 0.000 1.196 57 D CA -0.145 53.905 54.000 0.083 0.000 0.866 57 D CB 0.325 41.188 40.800 0.105 0.000 1.101 57 D HN 0.006 nan 8.370 nan 0.000 0.476 58 K N 1.922 122.328 120.400 0.011 0.000 2.466 58 K HA 0.701 5.021 4.320 0.000 0.000 0.260 58 K C -1.172 175.312 176.600 -0.193 0.000 1.011 58 K CA -0.954 55.288 56.287 -0.076 0.000 0.871 58 K CB 1.493 33.977 32.500 -0.027 0.000 1.404 58 K HN 0.264 nan 8.250 nan 0.000 0.450 59 I N 2.369 122.790 120.570 -0.248 0.000 2.497 59 I HA 0.264 4.434 4.170 0.000 0.000 0.284 59 I C -1.033 175.001 176.117 -0.138 0.000 1.060 59 I CA -0.823 60.280 61.300 -0.328 0.000 1.071 59 I CB 1.500 39.140 38.000 -0.600 0.000 1.216 59 I HN 0.409 nan 8.210 nan 0.000 0.442 60 L N 4.869 126.061 121.223 -0.051 0.000 2.343 60 L HA 0.713 5.053 4.340 0.000 0.000 0.275 60 L C 0.880 177.745 176.870 -0.009 0.000 1.056 60 L CA -0.683 54.145 54.840 -0.021 0.000 0.804 60 L CB 1.413 43.474 42.059 0.003 0.000 1.203 60 L HN 0.651 nan 8.230 nan 0.000 0.440 61 A N 1.769 124.582 122.820 -0.012 0.000 2.492 61 A HA 0.128 4.448 4.320 0.000 0.000 0.236 61 A C 1.283 178.869 177.584 0.004 0.000 1.078 61 A CA 0.148 52.182 52.037 -0.005 0.000 0.773 61 A CB 0.099 19.094 19.000 -0.008 0.000 1.023 61 A HN 0.897 nan 8.150 nan 0.000 0.504 62 T N 2.355 116.913 114.554 0.006 0.000 2.622 62 T HA -0.080 4.271 4.350 0.000 0.000 0.266 62 T C -0.613 174.083 174.700 -0.007 0.000 1.047 62 T CA 2.325 64.427 62.100 0.003 0.000 1.159 62 T CB -1.132 67.737 68.868 0.003 0.000 0.863 62 T HN 0.655 nan 8.240 nan 0.000 0.422 63 P HA -0.121 nan 4.420 nan 0.000 0.219 63 P C 1.761 179.054 177.300 -0.012 0.000 1.146 63 P CA 1.484 64.578 63.100 -0.011 0.000 0.808 63 P CB -0.478 31.216 31.700 -0.009 0.000 0.779 64 T N -1.397 113.152 114.554 -0.009 0.000 2.542 64 T HA -0.170 4.180 4.350 0.000 0.000 0.257 64 T C 1.613 176.306 174.700 -0.011 0.000 1.111 64 T CA 1.035 63.130 62.100 -0.008 0.000 1.203 64 T CB -1.342 67.523 68.868 -0.005 0.000 0.866 64 T HN -0.056 nan 8.240 nan 0.000 0.399 65 L N 1.382 122.600 121.223 -0.009 0.000 2.622 65 L HA 0.487 4.827 4.340 0.000 0.000 0.233 65 L C 2.482 179.331 176.870 -0.034 0.000 1.156 65 L CA 0.753 55.584 54.840 -0.015 0.000 0.866 65 L CB -1.047 41.012 42.059 -0.001 0.000 0.980 65 L HN 0.543 nan 8.230 nan 0.000 0.448 66 A N -0.869 121.930 122.820 -0.035 0.000 2.016 66 A HA -0.113 4.207 4.320 0.000 0.000 0.217 66 A C 2.186 179.735 177.584 -0.059 0.000 1.162 66 A CA 0.961 52.967 52.037 -0.053 0.000 0.662 66 A CB -0.249 18.726 19.000 -0.041 0.000 0.812 66 A HN 0.476 nan 8.150 nan 0.000 0.450 67 K N 0.236 120.611 120.400 -0.042 0.000 2.147 67 K HA -0.098 4.222 4.320 0.000 0.000 0.205 67 K C 1.451 178.023 176.600 -0.047 0.000 1.049 67 K CA 1.553 57.817 56.287 -0.038 0.000 0.936 67 K CB -0.544 31.940 32.500 -0.025 0.000 0.722 67 K HN 0.505 nan 8.250 nan 0.000 0.446 68 V N -0.419 119.463 119.914 -0.053 0.000 3.636 68 V HA 0.194 4.314 4.120 0.000 0.000 0.279 68 V C 0.365 176.400 176.094 -0.098 0.000 1.263 68 V CA 0.120 62.386 62.300 -0.057 0.000 1.182 68 V CB -0.870 30.926 31.823 -0.045 0.000 0.955 68 V HN 0.077 nan 8.190 nan 0.000 0.443 69 L N 0.282 121.420 121.223 -0.142 0.000 2.332 69 L HA 0.589 4.929 4.340 0.000 0.000 0.269 69 L C -2.235 174.486 176.870 -0.248 0.000 1.016 69 L CA -2.328 52.355 54.840 -0.262 0.000 0.809 69 L CB 1.611 43.495 42.059 -0.290 0.000 1.280 69 L HN -0.003 nan 8.230 nan 0.000 0.447 70 P HA 0.003 nan 4.420 nan 0.000 0.265 70 P C -2.117 175.097 177.300 -0.143 0.000 1.187 70 P CA -0.685 62.242 63.100 -0.288 0.000 0.766 70 P CB 0.138 31.474 31.700 -0.607 0.000 0.820 71 P HA -0.197 nan 4.420 nan 0.000 0.214 71 P C -1.001 176.280 177.300 -0.032 0.000 1.172 71 P CA 2.849 65.935 63.100 -0.024 0.000 0.925 71 P CB -1.787 29.922 31.700 0.015 0.000 0.793 72 P HA -0.138 nan 4.420 nan 0.000 0.216 72 P C 1.586 178.858 177.300 -0.045 0.000 1.150 72 P CA 1.522 64.618 63.100 -0.006 0.000 0.843 72 P CB -0.547 31.175 31.700 0.037 0.000 0.787 73 V N 0.884 120.737 119.914 -0.101 0.000 2.343 73 V HA -0.216 3.905 4.120 0.000 0.000 0.247 73 V C 2.864 178.892 176.094 -0.109 0.000 1.051 73 V CA 1.972 64.187 62.300 -0.142 0.000 1.036 73 V CB -1.182 30.475 31.823 -0.277 0.000 0.654 73 V HN 0.075 nan 8.190 nan 0.000 0.451 74 R N -0.368 120.070 120.500 -0.104 0.000 2.105 74 R HA -0.177 4.164 4.340 0.000 0.000 0.239 74 R C 2.500 178.772 176.300 -0.047 0.000 1.135 74 R CA 1.594 57.649 56.100 -0.074 0.000 0.967 74 R CB -0.431 29.829 30.300 -0.066 0.000 0.861 74 R HN 0.477 nan 8.270 nan 0.000 0.442 75 R N 1.426 121.904 120.500 -0.037 0.000 2.075 75 R HA -0.128 4.212 4.340 0.000 0.000 0.230 75 R C 2.208 178.494 176.300 -0.024 0.000 1.140 75 R CA 1.698 57.784 56.100 -0.024 0.000 0.928 75 R CB -0.386 29.905 30.300 -0.015 0.000 0.834 75 R HN 0.132 nan 8.270 nan 0.000 0.429 76 I N 1.348 121.902 120.570 -0.026 0.000 2.113 76 I HA -0.350 3.820 4.170 0.000 0.000 0.242 76 I C 2.454 178.555 176.117 -0.027 0.000 1.064 76 I CA 1.206 62.491 61.300 -0.025 0.000 1.320 76 I CB -0.443 37.540 38.000 -0.028 0.000 1.028 76 I HN 0.305 nan 8.210 nan 0.000 0.406 77 I N 1.172 121.720 120.570 -0.038 0.000 2.264 77 I HA -0.229 3.941 4.170 0.000 0.000 0.248 77 I C 2.687 178.790 176.117 -0.023 0.000 1.111 77 I CA 1.924 63.203 61.300 -0.035 0.000 1.382 77 I CB -1.954 36.017 38.000 -0.049 0.000 1.060 77 I HN 0.281 nan 8.210 nan 0.000 0.418 78 G N 0.525 109.311 108.800 -0.024 0.000 2.433 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 78 G C 1.349 176.242 174.900 -0.012 0.000 1.186 78 G CA 0.737 45.827 45.100 -0.017 0.000 0.779 78 G HN 0.317 nan 8.290 nan 0.000 0.543 79 D N 0.536 120.929 120.400 -0.011 0.000 2.117 79 D HA -0.045 4.595 4.640 0.000 0.000 0.197 79 D C 2.581 178.877 176.300 -0.006 0.000 0.987 79 D CA 0.417 54.412 54.000 -0.008 0.000 0.829 79 D CB -0.224 40.572 40.800 -0.008 0.000 0.961 79 D HN 0.260 nan 8.370 nan 0.000 0.460 80 L N 0.569 121.787 121.223 -0.008 0.000 2.353 80 L HA -0.112 4.229 4.340 0.000 0.000 0.220 80 L C 2.001 178.871 176.870 -0.000 0.000 1.133 80 L CA 0.681 55.518 54.840 -0.005 0.000 0.798 80 L CB -0.004 42.050 42.059 -0.008 0.000 0.922 80 L HN -0.053 nan 8.230 nan 0.000 0.445 81 S N -1.502 114.197 115.700 -0.002 0.000 2.527 81 S HA 0.102 4.572 4.470 0.000 0.000 0.227 81 S C 1.450 176.050 174.600 -0.000 0.000 1.059 81 S CA -0.101 58.100 58.200 0.001 0.000 0.919 81 S CB 0.218 63.418 63.200 -0.000 0.000 0.805 81 S HN 0.405 nan 8.310 nan 0.000 0.500 82 N N 1.000 119.699 118.700 -0.003 0.000 2.545 82 N HA 0.186 4.926 4.740 0.000 0.000 0.190 82 N C 1.625 177.134 175.510 -0.002 0.000 1.043 82 N CA 0.279 53.328 53.050 -0.003 0.000 0.879 82 N CB 0.067 38.551 38.487 -0.004 0.000 1.210 82 N HN 0.221 nan 8.380 nan 0.000 0.437 83 R N 1.358 121.856 120.500 -0.003 0.000 2.054 83 R HA 0.024 4.364 4.340 0.000 0.000 0.223 83 R C 1.235 177.534 176.300 -0.001 0.000 1.176 83 R CA 1.167 57.266 56.100 -0.002 0.000 0.934 83 R CB 0.035 30.334 30.300 -0.003 0.000 0.828 83 R HN -0.115 nan 8.270 nan 0.000 0.441 84 E N 1.033 121.233 120.200 -0.001 0.000 2.338 84 E HA -0.064 4.286 4.350 0.000 0.000 0.197 84 E C -0.315 176.286 176.600 0.002 0.000 1.007 84 E CA 0.662 57.062 56.400 0.000 0.000 0.849 84 E CB -0.023 29.677 29.700 -0.000 0.000 0.774 84 E HN 0.249 nan 8.360 nan 0.000 0.506 85 K N -0.591 119.810 120.400 0.002 0.000 3.311 85 K HA -0.183 4.137 4.320 0.000 0.000 0.270 85 K C 0.436 177.040 176.600 0.006 0.000 0.927 85 K CA 0.653 56.943 56.287 0.004 0.000 0.706 85 K CB -2.054 30.448 32.500 0.003 0.000 1.418 85 K HN 0.230 nan 8.250 nan 0.000 0.459 86 V N -2.821 117.097 119.914 0.008 0.000 3.398 86 V HA 0.263 4.383 4.120 0.000 0.000 0.298 86 V C 0.033 176.139 176.094 0.020 0.000 1.496 86 V CA -0.319 61.988 62.300 0.012 0.000 1.044 86 V CB 0.510 32.338 31.823 0.008 0.000 0.880 86 V HN 0.249 nan 8.190 nan 0.000 0.443 87 L N 1.105 122.340 121.223 0.020 0.000 2.289 87 L HA 0.613 4.953 4.340 0.000 0.000 0.285 87 L C 0.732 177.626 176.870 0.039 0.000 1.049 87 L CA 0.155 55.015 54.840 0.033 0.000 0.804 87 L CB 1.384 43.457 42.059 0.024 0.000 1.195 87 L HN 0.148 nan 8.230 nan 0.000 0.428 88 I N 3.015 123.623 120.570 0.063 0.000 2.385 88 I HA 0.344 4.514 4.170 0.000 0.000 0.244 88 I C 1.139 177.282 176.117 0.044 0.000 1.089 88 I CA 0.766 62.094 61.300 0.047 0.000 1.410 88 I CB -0.166 37.864 38.000 0.051 0.000 1.117 88 I HN 0.737 nan 8.210 nan 0.000 0.429 89 G N -0.062 108.795 108.800 0.095 0.000 2.490 89 G HA2 0.555 4.515 3.960 0.000 0.000 0.308 89 G HA3 0.555 4.515 3.960 0.000 0.000 0.308 89 G C -1.825 173.204 174.900 0.215 0.000 1.286 89 G CA -0.434 44.720 45.100 0.090 0.000 0.825 89 G HN 0.029 nan 8.290 nan 0.000 0.479 90 L N -2.854 118.481 121.223 0.188 0.000 2.485 90 L HA 1.001 5.341 4.340 0.000 0.000 0.245 90 L C -1.063 175.941 176.870 0.223 0.000 1.137 90 L CA -1.081 53.906 54.840 0.244 0.000 0.954 90 L CB 1.738 43.853 42.059 0.094 0.000 1.560 90 L HN 0.677 nan 8.230 nan 0.000 0.403 91 D N -0.686 119.827 120.400 0.188 0.000 2.683 91 D HA 0.491 5.132 4.640 0.000 0.000 0.246 91 D C -2.132 174.238 176.300 0.118 0.000 1.238 91 D CA -0.252 53.842 54.000 0.156 0.000 0.759 91 D CB 2.886 43.819 40.800 0.221 0.000 1.349 91 D HN 0.662 nan 8.370 nan 0.000 0.426 92 L N 3.101 124.397 121.223 0.121 0.000 2.442 92 L HA 0.529 4.869 4.340 0.000 0.000 0.261 92 L C -1.643 175.363 176.870 0.225 0.000 1.000 92 L CA -0.213 54.720 54.840 0.155 0.000 0.882 92 L CB 0.821 42.947 42.059 0.113 0.000 1.207 92 L HN 0.339 nan 8.230 nan 0.000 0.443 93 L N 3.500 124.863 121.223 0.233 0.000 2.342 93 L HA 0.449 4.789 4.340 0.000 0.000 0.271 93 L C -1.142 175.866 176.870 0.230 0.000 1.008 93 L CA -0.950 54.031 54.840 0.234 0.000 0.818 93 L CB 2.078 44.218 42.059 0.135 0.000 1.296 93 L HN 0.479 nan 8.230 nan 0.000 0.427 94 Y N 2.367 122.684 120.300 0.028 0.000 2.425 94 Y HA 0.272 4.822 4.550 0.000 0.000 0.347 94 Y C 0.105 175.923 175.900 -0.136 0.000 0.976 94 Y CA 0.214 58.153 58.100 -0.269 0.000 1.190 94 Y CB 0.499 38.700 38.460 -0.431 0.000 1.136 94 Y HN 0.628 nan 8.280 nan 0.000 0.517 95 E N 3.009 122.878 120.200 -0.551 0.000 2.892 95 E HA 0.243 4.593 4.350 0.000 0.000 0.160 95 E C -1.199 175.137 176.600 -0.440 0.000 0.783 95 E CA -1.111 55.068 56.400 -0.370 0.000 0.983 95 E CB 1.223 30.826 29.700 -0.162 0.000 1.958 95 E HN 0.468 nan 8.360 nan 0.000 0.371 96 E N 1.944 122.001 120.200 -0.239 0.000 2.621 96 E HA 0.212 4.562 4.350 0.000 0.000 0.263 96 E C -0.946 175.582 176.600 -0.121 0.000 1.033 96 E CA -0.188 56.101 56.400 -0.185 0.000 0.778 96 E CB 0.477 30.102 29.700 -0.125 0.000 1.426 96 E HN 0.408 nan 8.360 nan 0.000 0.394 97 I N 1.040 121.540 120.570 -0.118 0.000 2.668 97 I HA 0.368 4.538 4.170 0.000 0.000 0.285 97 I C 0.841 176.926 176.117 -0.054 0.000 1.168 97 I CA -0.302 60.954 61.300 -0.073 0.000 1.424 97 I CB 0.563 38.528 38.000 -0.059 0.000 1.377 97 I HN 0.408 nan 8.210 nan 0.000 0.560 98 G N 4.234 113.009 108.800 -0.041 0.000 2.594 98 G HA2 0.019 3.979 3.960 0.000 0.000 0.243 98 G HA3 0.019 3.979 3.960 0.000 0.000 0.243 98 G C 0.531 175.416 174.900 -0.025 0.000 1.229 98 G CA -0.436 44.645 45.100 -0.031 0.000 0.843 98 G HN 0.854 nan 8.290 nan 0.000 0.578 99 D N 0.871 121.258 120.400 -0.021 0.000 2.357 99 D HA 0.034 4.674 4.640 0.000 0.000 0.216 99 D C 1.796 178.088 176.300 -0.013 0.000 0.973 99 D CA 1.701 55.691 54.000 -0.016 0.000 0.912 99 D CB 0.368 41.160 40.800 -0.013 0.000 0.900 99 D HN 0.739 nan 8.370 nan 0.000 0.501 100 Q N -1.102 118.689 119.800 -0.015 0.000 1.487 100 Q HA 0.526 4.866 4.340 0.000 0.000 0.147 100 Q C -0.193 175.797 176.000 -0.016 0.000 0.484 100 Q CA 0.748 56.543 55.803 -0.013 0.000 0.830 100 Q CB 0.389 29.121 28.738 -0.010 0.000 0.850 100 Q HN 0.630 nan 8.270 nan 0.000 0.167 101 A N 0.000 122.812 122.820 -0.014 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 101 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486