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 2bje_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLKRMYARVY GLVQGVGFRK FVQIHAIRLG IKGYAKNLPD GSVEVVAEGY DATA SEQUENCE EEALSKLLER IKQGPPAAEV EKVDYSFSEY KGEFEDFETY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.310 176.300 0.017 0.000 1.140 5 M CA 0.000 55.357 55.300 0.095 0.000 0.988 5 M CB 0.000 32.620 32.600 0.033 0.000 1.302 6 L N 2.209 123.333 121.223 -0.165 0.000 2.349 6 L HA 0.468 4.399 4.340 -0.681 0.000 0.275 6 L C -0.426 176.399 176.870 -0.075 0.000 1.115 6 L CA -0.147 54.474 54.840 -0.364 0.000 0.820 6 L CB 0.757 42.317 42.059 -0.832 0.000 1.135 6 L HN 0.481 nan 8.230 nan 0.000 0.445 7 K N 2.642 123.080 120.400 0.064 0.000 2.439 7 K HA 0.555 4.466 4.320 -0.681 0.000 0.260 7 K C -1.104 175.650 176.600 0.257 0.000 1.032 7 K CA -1.058 55.354 56.287 0.208 0.000 0.882 7 K CB 2.727 35.371 32.500 0.240 0.000 1.420 7 K HN 0.418 nan 8.250 nan 0.000 0.455 8 R N 1.516 122.128 120.500 0.187 0.000 2.589 8 R HA 0.481 4.412 4.340 -0.681 0.000 0.293 8 R C -1.167 175.106 176.300 -0.046 0.000 0.963 8 R CA -0.493 55.615 56.100 0.015 0.000 0.905 8 R CB 1.340 31.563 30.300 -0.129 0.000 1.144 8 R HN 0.663 nan 8.270 nan 0.000 0.459 9 M N 4.218 123.705 119.600 -0.188 0.000 2.393 9 M HA 0.361 4.433 4.480 -0.681 0.000 0.316 9 M C -1.896 174.166 176.300 -0.397 0.000 1.087 9 M CA -0.702 54.401 55.300 -0.327 0.000 0.937 9 M CB 1.616 34.035 32.600 -0.302 0.000 1.668 9 M HN 0.671 nan 8.290 nan 0.000 0.438 10 Y N 2.754 122.970 120.300 -0.141 0.000 2.341 10 Y HA 0.743 4.886 4.550 -0.679 0.000 0.337 10 Y C -0.083 175.783 175.900 -0.057 0.000 1.014 10 Y CA -0.699 57.349 58.100 -0.087 0.000 1.111 10 Y CB 1.915 40.345 38.460 -0.050 0.000 1.194 10 Y HN 0.751 nan 8.280 nan 0.000 0.462 11 A N 3.690 126.574 122.820 0.107 0.000 2.393 11 A HA 0.808 4.719 4.320 -0.681 0.000 0.306 11 A C -1.231 176.404 177.584 0.085 0.000 1.050 11 A CA -0.901 51.206 52.037 0.116 0.000 0.724 11 A CB 1.419 20.465 19.000 0.076 0.000 1.248 11 A HN 0.746 nan 8.150 nan 0.000 0.424 12 R N 1.527 122.069 120.500 0.070 0.000 2.393 12 R HA 0.651 4.583 4.340 -0.681 0.000 0.310 12 R C -1.663 174.561 176.300 -0.127 0.000 0.968 12 R CA -0.162 55.903 56.100 -0.059 0.000 0.867 12 R CB 1.356 31.625 30.300 -0.050 0.000 1.124 12 R HN 0.478 nan 8.270 nan 0.000 0.450 13 V N 5.795 125.548 119.914 -0.269 0.000 2.448 13 V HA 0.470 4.182 4.120 -0.681 0.000 0.295 13 V C -0.997 174.834 176.094 -0.439 0.000 1.025 13 V CA -0.678 61.484 62.300 -0.230 0.000 0.859 13 V CB 1.235 32.924 31.823 -0.223 0.000 0.988 13 V HN 0.678 nan 8.190 nan 0.000 0.431 14 Y N 2.269 122.513 120.300 -0.094 0.000 2.509 14 Y HA 0.922 5.066 4.550 -0.677 0.000 0.341 14 Y C 0.795 176.619 175.900 -0.125 0.000 1.038 14 Y CA 0.371 58.415 58.100 -0.093 0.000 1.089 14 Y CB 2.354 40.785 38.460 -0.049 0.000 1.241 14 Y HN 0.950 nan 8.280 nan 0.000 0.468 15 G N 0.430 109.252 108.800 0.037 0.000 2.302 15 G HA2 0.095 3.646 3.960 -0.681 0.000 0.264 15 G HA3 0.095 3.646 3.960 -0.681 0.000 0.264 15 G C -2.168 172.698 174.900 -0.056 0.000 1.335 15 G CA -1.238 43.851 45.100 -0.019 0.000 0.982 15 G HN 0.562 nan 8.290 nan 0.000 0.473 16 L N 1.585 122.766 121.223 -0.070 0.000 2.404 16 L HA 0.553 4.484 4.340 -0.681 0.000 0.277 16 L C 1.258 178.055 176.870 -0.122 0.000 1.184 16 L CA 0.635 55.433 54.840 -0.071 0.000 1.013 16 L CB 0.465 42.497 42.059 -0.045 0.000 1.318 16 L HN 1.240 nan 8.230 nan 0.000 0.435 17 V N 0.494 120.316 119.914 -0.154 0.000 3.398 17 V HA 0.374 4.086 4.120 -0.681 0.000 0.298 17 V C 0.559 176.613 176.094 -0.067 0.000 1.496 17 V CA -0.264 61.893 62.300 -0.238 0.000 1.044 17 V CB -0.688 30.782 31.823 -0.588 0.000 0.880 17 V HN 0.657 nan 8.190 nan 0.000 0.443 18 Q N 0.921 120.707 119.800 -0.024 0.000 2.245 18 Q HA 0.630 4.562 4.340 -0.681 0.000 0.256 18 Q C 1.034 177.055 176.000 0.035 0.000 0.942 18 Q CA -0.057 55.765 55.803 0.031 0.000 0.896 18 Q CB 1.652 30.404 28.738 0.022 0.000 1.272 18 Q HN 0.632 nan 8.270 nan 0.000 0.442 19 G N 0.686 109.518 108.800 0.054 0.000 2.159 19 G HA2 -0.270 3.281 3.960 -0.681 0.000 0.256 19 G HA3 -0.270 3.281 3.960 -0.681 0.000 0.256 19 G C 0.355 175.282 174.900 0.045 0.000 0.977 19 G CA 0.530 45.657 45.100 0.044 0.000 0.652 19 G HN 0.810 nan 8.290 nan 0.000 0.531 20 V N -3.917 116.034 119.914 0.063 0.000 3.111 20 V HA 0.702 4.413 4.120 -0.681 0.000 0.343 20 V C 1.549 177.689 176.094 0.076 0.000 1.417 20 V CA 0.970 63.302 62.300 0.053 0.000 1.142 20 V CB 0.018 31.858 31.823 0.028 0.000 1.114 20 V HN 2.113 nan 8.190 nan 0.000 0.520 21 G N 0.663 109.523 108.800 0.099 0.000 2.179 21 G HA2 -0.400 3.151 3.960 -0.681 0.000 0.260 21 G HA3 -0.400 3.151 3.960 -0.681 0.000 0.260 21 G C 0.470 175.465 174.900 0.158 0.000 0.977 21 G CA 0.709 45.873 45.100 0.106 0.000 0.641 21 G HN 0.738 nan 8.290 nan 0.000 0.533 22 F N 0.973 120.946 119.950 0.038 0.000 2.171 22 F HA 0.047 4.254 4.527 -0.532 0.000 0.300 22 F C 2.741 178.643 175.800 0.171 0.000 1.090 22 F CA 2.242 60.282 58.000 0.067 0.000 1.293 22 F CB -0.043 38.968 39.000 0.018 0.000 1.013 22 F HN 0.201 nan 8.300 nan 0.000 0.486 23 R N 0.082 120.667 120.500 0.140 0.000 2.093 23 R HA -0.074 3.857 4.340 -0.681 0.000 0.224 23 R C 2.127 178.436 176.300 0.015 0.000 1.101 23 R CA 1.296 57.444 56.100 0.080 0.000 0.979 23 R CB -0.182 30.210 30.300 0.153 0.000 0.877 23 R HN 0.266 nan 8.270 nan 0.000 0.441 24 K N -0.057 120.367 120.400 0.039 0.000 2.062 24 K HA -0.119 3.792 4.320 -0.681 0.000 0.205 24 K C 1.801 178.386 176.600 -0.025 0.000 1.051 24 K CA 1.206 57.498 56.287 0.009 0.000 0.941 24 K CB -0.215 32.303 32.500 0.030 0.000 0.719 24 K HN 0.052 nan 8.250 nan 0.000 0.440 25 F N 1.768 121.623 119.950 -0.159 0.000 2.095 25 F HA -0.287 4.200 4.527 -0.067 0.000 0.298 25 F C 1.915 177.575 175.800 -0.233 0.000 1.104 25 F CA 1.332 59.232 58.000 -0.166 0.000 1.232 25 F CB -0.307 38.607 39.000 -0.144 0.000 0.987 25 F HN -0.274 nan 8.300 nan 0.000 0.475 26 V N 0.710 120.451 119.914 -0.289 0.000 2.255 26 V HA -0.394 3.317 4.120 -0.681 0.000 0.247 26 V C 2.448 178.151 176.094 -0.651 0.000 1.051 26 V CA 2.411 64.418 62.300 -0.488 0.000 1.018 26 V CB -1.067 30.497 31.823 -0.432 0.000 0.641 26 V HN 0.521 nan 8.190 nan 0.000 0.445 27 Q N -0.595 118.904 119.800 -0.501 0.000 2.045 27 Q HA -0.235 3.696 4.340 -0.681 0.000 0.206 27 Q C 2.301 178.009 176.000 -0.487 0.000 0.991 27 Q CA 2.216 57.687 55.803 -0.554 0.000 0.851 27 Q CB -0.136 28.537 28.738 -0.109 0.000 0.911 27 Q HN 0.504 nan 8.270 nan 0.000 0.418 28 I N 0.553 120.883 120.570 -0.401 0.000 2.208 28 I HA -0.282 3.479 4.170 -0.681 0.000 0.245 28 I C 2.288 178.084 176.117 -0.534 0.000 1.097 28 I CA 1.620 62.668 61.300 -0.420 0.000 1.363 28 I CB -1.446 36.282 38.000 -0.452 0.000 1.051 28 I HN 0.407 nan 8.210 nan 0.000 0.413 29 H N 0.435 119.186 119.070 -0.531 0.000 2.428 29 H HA 0.055 4.032 4.556 -0.964 0.000 0.296 29 H C 2.220 177.302 175.328 -0.410 0.000 1.062 29 H CA 1.332 57.088 56.048 -0.487 0.000 1.350 29 H CB 0.091 29.458 29.762 -0.659 0.000 1.403 29 H HN 0.284 nan 8.280 nan 0.000 0.533 30 A N 1.091 123.638 122.820 -0.455 0.000 1.902 30 A HA -0.106 3.805 4.320 -0.681 0.000 0.217 30 A C 2.613 180.051 177.584 -0.244 0.000 1.181 30 A CA 1.040 52.806 52.037 -0.452 0.000 0.623 30 A CB -0.717 17.643 19.000 -1.067 0.000 0.818 30 A HN 0.273 nan 8.150 nan 0.000 0.443 31 I N -0.954 119.468 120.570 -0.246 0.000 2.226 31 I HA -0.270 3.491 4.170 -0.681 0.000 0.245 31 I C 2.736 178.792 176.117 -0.102 0.000 1.100 31 I CA 1.385 62.611 61.300 -0.123 0.000 1.374 31 I CB -0.310 37.620 38.000 -0.116 0.000 1.057 31 I HN 0.282 nan 8.210 nan 0.000 0.413 32 R N 0.459 120.873 120.500 -0.143 0.000 2.115 32 R HA -0.052 3.880 4.340 -0.681 0.000 0.230 32 R C 1.831 178.097 176.300 -0.057 0.000 1.111 32 R CA 1.022 57.060 56.100 -0.104 0.000 0.976 32 R CB -0.120 30.100 30.300 -0.133 0.000 0.870 32 R HN 0.361 nan 8.270 nan 0.000 0.445 33 L N -0.298 120.892 121.223 -0.055 0.000 2.611 33 L HA 0.233 4.164 4.340 -0.681 0.000 0.229 33 L C 0.898 177.782 176.870 0.024 0.000 1.137 33 L CA 0.077 54.910 54.840 -0.013 0.000 0.901 33 L CB 0.245 42.293 42.059 -0.018 0.000 1.098 33 L HN 0.359 nan 8.230 nan 0.000 0.456 34 G N 1.365 110.175 108.800 0.017 0.000 2.225 34 G HA2 -0.303 3.248 3.960 -0.681 0.000 0.267 34 G HA3 -0.303 3.248 3.960 -0.681 0.000 0.267 34 G C 0.170 175.120 174.900 0.084 0.000 1.024 34 G CA 0.158 45.292 45.100 0.056 0.000 0.784 34 G HN 0.354 nan 8.290 nan 0.000 0.507 35 I N -0.176 120.433 120.570 0.064 0.000 2.440 35 I HA 0.423 4.184 4.170 -0.681 0.000 0.294 35 I C 0.680 176.919 176.117 0.202 0.000 0.995 35 I CA -0.445 60.919 61.300 0.106 0.000 1.306 35 I CB 1.259 39.290 38.000 0.053 0.000 1.407 35 I HN 0.027 nan 8.210 nan 0.000 0.501 36 K N 3.209 123.751 120.400 0.236 0.000 2.306 36 K HA 0.895 4.806 4.320 -0.681 0.000 0.236 36 K C -0.137 176.465 176.600 0.003 0.000 1.013 36 K CA -0.784 55.642 56.287 0.233 0.000 0.857 36 K CB 2.199 34.843 32.500 0.241 0.000 1.214 36 K HN 0.844 nan 8.250 nan 0.000 0.449 37 G N -0.017 108.460 108.800 -0.539 0.000 2.278 37 G HA2 0.123 3.675 3.960 -0.681 0.000 0.265 37 G HA3 0.123 3.675 3.960 -0.681 0.000 0.265 37 G C -2.128 171.797 174.900 -1.625 0.000 1.329 37 G CA -0.489 43.777 45.100 -1.390 0.000 1.017 37 G HN 0.695 nan 8.290 nan 0.000 0.472 38 Y N -2.552 116.781 120.300 -1.612 0.000 2.725 38 Y HA 0.889 5.030 4.550 -0.681 0.000 0.333 38 Y C -0.386 175.172 175.900 -0.569 0.000 1.242 38 Y CA -1.005 56.329 58.100 -1.277 0.000 1.059 38 Y CB 1.040 39.249 38.460 -0.419 0.000 1.306 38 Y HN 1.915 nan 8.280 nan 0.000 0.454 39 A N 1.869 124.746 122.820 0.095 0.000 2.393 39 A HA 0.797 4.708 4.320 -0.681 0.000 0.306 39 A C -1.472 176.339 177.584 0.378 0.000 1.050 39 A CA -0.912 51.288 52.037 0.272 0.000 0.724 39 A CB 1.864 21.063 19.000 0.331 0.000 1.248 39 A HN 0.813 nan 8.150 nan 0.000 0.424 40 K N 1.902 122.517 120.400 0.358 0.000 2.468 40 K HA 0.355 4.267 4.320 -0.681 0.000 0.252 40 K C -0.953 175.770 176.600 0.205 0.000 0.932 40 K CA -0.471 56.006 56.287 0.316 0.000 0.794 40 K CB 1.328 34.051 32.500 0.373 0.000 1.241 40 K HN 0.869 nan 8.250 nan 0.000 0.428 41 N N 3.205 122.000 118.700 0.159 0.000 2.518 41 N HA 0.166 4.497 4.740 -0.681 0.000 0.266 41 N C -0.716 174.839 175.510 0.075 0.000 1.196 41 N CA -0.147 52.966 53.050 0.104 0.000 0.947 41 N CB 0.637 39.176 38.487 0.086 0.000 1.098 41 N HN 0.245 nan 8.380 nan 0.000 0.450 42 L N 2.948 124.195 121.223 0.040 0.000 2.334 42 L HA 0.354 4.285 4.340 -0.681 0.000 0.270 42 L C -1.480 175.402 176.870 0.020 0.000 1.018 42 L CA -1.989 52.866 54.840 0.025 0.000 0.811 42 L CB 1.639 43.699 42.059 0.001 0.000 1.271 42 L HN 0.356 nan 8.230 nan 0.000 0.443 43 P HA -0.155 nan 4.420 nan 0.000 0.223 43 P C 0.400 177.714 177.300 0.022 0.000 1.144 43 P CA 0.975 64.088 63.100 0.020 0.000 0.783 43 P CB 0.033 31.744 31.700 0.018 0.000 0.771 44 D N -2.232 118.183 120.400 0.026 0.000 2.328 44 D HA 0.101 4.333 4.640 -0.681 0.000 0.221 44 D C 1.366 177.687 176.300 0.036 0.000 1.072 44 D CA 0.426 54.449 54.000 0.039 0.000 0.850 44 D CB -0.746 40.094 40.800 0.068 0.000 0.922 44 D HN 0.190 nan 8.370 nan 0.000 0.516 45 G N 0.472 109.282 108.800 0.017 0.000 2.176 45 G HA2 -0.286 3.266 3.960 -0.681 0.000 0.253 45 G HA3 -0.286 3.266 3.960 -0.681 0.000 0.253 45 G C 0.387 175.267 174.900 -0.032 0.000 0.979 45 G CA 0.473 45.575 45.100 0.004 0.000 0.641 45 G HN 0.814 nan 8.290 nan 0.000 0.530 46 S N -1.119 114.540 115.700 -0.067 0.000 2.652 46 S HA 0.794 4.855 4.470 -0.681 0.000 0.270 46 S C -0.121 174.389 174.600 -0.149 0.000 1.243 46 S CA -0.190 57.885 58.200 -0.209 0.000 0.999 46 S CB 2.683 65.600 63.200 -0.472 0.000 0.973 46 S HN 1.058 nan 8.310 nan 0.000 0.544 47 V N 1.607 121.414 119.914 -0.178 0.000 2.531 47 V HA 0.504 4.215 4.120 -0.681 0.000 0.301 47 V C -0.474 175.625 176.094 0.008 0.000 1.034 47 V CA -0.630 61.665 62.300 -0.008 0.000 0.865 47 V CB 1.515 33.390 31.823 0.088 0.000 0.995 47 V HN 1.029 nan 8.190 nan 0.000 0.424 48 E N 3.712 123.956 120.200 0.072 0.000 2.197 48 E HA 0.619 4.560 4.350 -0.681 0.000 0.281 48 E C -1.317 175.331 176.600 0.081 0.000 0.995 48 E CA -0.293 56.149 56.400 0.071 0.000 0.808 48 E CB 1.760 31.515 29.700 0.092 0.000 1.093 48 E HN 0.427 nan 8.360 nan 0.000 0.394 49 V N 5.114 125.049 119.914 0.035 0.000 2.448 49 V HA 0.393 4.104 4.120 -0.681 0.000 0.295 49 V C -0.656 175.310 176.094 -0.213 0.000 1.025 49 V CA -0.935 61.339 62.300 -0.043 0.000 0.859 49 V CB 1.686 33.560 31.823 0.085 0.000 0.988 49 V HN 0.556 nan 8.190 nan 0.000 0.431 50 V N 4.022 123.586 119.914 -0.583 0.000 2.384 50 V HA 0.866 4.577 4.120 -0.681 0.000 0.287 50 V C 0.272 176.042 176.094 -0.539 0.000 1.020 50 V CA -0.319 61.605 62.300 -0.626 0.000 0.850 50 V CB 1.476 32.804 31.823 -0.824 0.000 0.987 50 V HN 1.019 nan 8.190 nan 0.000 0.436 51 A N 4.483 127.130 122.820 -0.288 0.000 2.393 51 A HA 0.862 4.774 4.320 -0.681 0.000 0.306 51 A C -0.664 176.904 177.584 -0.027 0.000 1.050 51 A CA -0.653 51.334 52.037 -0.082 0.000 0.724 51 A CB 1.449 20.473 19.000 0.039 0.000 1.248 51 A HN 0.762 nan 8.150 nan 0.000 0.424 52 E N 0.417 120.669 120.200 0.086 0.000 2.266 52 E HA 0.686 4.628 4.350 -0.681 0.000 0.268 52 E C -0.095 176.612 176.600 0.179 0.000 0.879 52 E CA -0.569 55.946 56.400 0.190 0.000 0.762 52 E CB 2.538 32.410 29.700 0.286 0.000 1.199 52 E HN 1.226 nan 8.360 nan 0.000 0.422 53 G N 1.059 109.925 108.800 0.110 0.000 2.324 53 G HA2 0.099 3.650 3.960 -0.681 0.000 0.293 53 G HA3 0.099 3.650 3.960 -0.681 0.000 0.293 53 G C -1.745 173.049 174.900 -0.178 0.000 1.297 53 G CA -1.018 44.049 45.100 -0.054 0.000 0.853 53 G HN 0.338 nan 8.290 nan 0.000 0.535 54 Y N 0.627 120.946 120.300 0.030 0.000 2.457 54 Y HA 0.286 4.424 4.550 -0.686 0.000 0.341 54 Y C 1.991 177.906 175.900 0.026 0.000 1.240 54 Y CA 0.948 59.051 58.100 0.005 0.000 1.437 54 Y CB 1.160 39.611 38.460 -0.014 0.000 1.328 54 Y HN 0.842 nan 8.280 nan 0.000 0.588 55 E N 1.350 121.637 120.200 0.145 0.000 2.077 55 E HA -0.266 3.675 4.350 -0.681 0.000 0.193 55 E C 1.935 178.567 176.600 0.053 0.000 0.989 55 E CA 1.373 57.798 56.400 0.043 0.000 0.800 55 E CB 0.008 29.667 29.700 -0.068 0.000 0.746 55 E HN 0.829 nan 8.360 nan 0.000 0.452 56 E N 0.331 120.573 120.200 0.069 0.000 2.150 56 E HA -0.183 3.758 4.350 -0.681 0.000 0.193 56 E C 1.816 178.451 176.600 0.058 0.000 0.985 56 E CA 1.077 57.502 56.400 0.041 0.000 0.814 56 E CB -0.072 29.638 29.700 0.017 0.000 0.752 56 E HN 0.315 nan 8.360 nan 0.000 0.466 57 A N 1.303 124.183 122.820 0.100 0.000 1.929 57 A HA -0.040 3.871 4.320 -0.681 0.000 0.216 57 A C 2.353 179.981 177.584 0.073 0.000 1.176 57 A CA 0.794 52.881 52.037 0.084 0.000 0.628 57 A CB -0.513 18.564 19.000 0.128 0.000 0.816 57 A HN 0.295 nan 8.150 nan 0.000 0.444 58 L N -0.382 120.911 121.223 0.117 0.000 2.141 58 L HA -0.120 3.811 4.340 -0.681 0.000 0.209 58 L C 2.702 179.648 176.870 0.127 0.000 1.094 58 L CA 1.259 56.185 54.840 0.145 0.000 0.763 58 L CB -0.309 41.929 42.059 0.298 0.000 0.908 58 L HN 0.305 nan 8.230 nan 0.000 0.437 59 S N -0.373 115.397 115.700 0.117 0.000 2.387 59 S HA -0.124 3.937 4.470 -0.681 0.000 0.226 59 S C 1.928 176.535 174.600 0.012 0.000 1.026 59 S CA 0.988 59.233 58.200 0.076 0.000 0.972 59 S CB -0.032 63.201 63.200 0.055 0.000 0.814 59 S HN 0.349 nan 8.310 nan 0.000 0.477 60 K N 0.705 121.108 120.400 0.004 0.000 2.057 60 K HA -0.004 3.907 4.320 -0.681 0.000 0.206 60 K C 2.082 178.646 176.600 -0.060 0.000 1.050 60 K CA 0.863 57.134 56.287 -0.026 0.000 0.935 60 K CB -0.321 32.166 32.500 -0.022 0.000 0.715 60 K HN 0.185 nan 8.250 nan 0.000 0.439 61 L N 1.345 122.534 121.223 -0.057 0.000 2.046 61 L HA -0.132 3.799 4.340 -0.681 0.000 0.208 61 L C 2.044 178.856 176.870 -0.096 0.000 1.077 61 L CA 1.287 56.065 54.840 -0.103 0.000 0.747 61 L CB -0.418 41.584 42.059 -0.094 0.000 0.896 61 L HN 0.090 nan 8.230 nan 0.000 0.432 62 L N -0.518 120.654 121.223 -0.085 0.000 2.141 62 L HA -0.165 3.766 4.340 -0.681 0.000 0.209 62 L C 2.302 179.123 176.870 -0.083 0.000 1.094 62 L CA 1.651 56.415 54.840 -0.127 0.000 0.763 62 L CB -0.641 41.264 42.059 -0.256 0.000 0.908 62 L HN 0.379 nan 8.230 nan 0.000 0.437 63 E N -0.813 119.348 120.200 -0.065 0.000 2.077 63 E HA -0.203 3.738 4.350 -0.681 0.000 0.193 63 E C 2.159 178.743 176.600 -0.026 0.000 0.989 63 E CA 0.803 57.181 56.400 -0.037 0.000 0.800 63 E CB -0.054 29.628 29.700 -0.031 0.000 0.746 63 E HN 0.386 nan 8.360 nan 0.000 0.452 64 R N 0.544 120.999 120.500 -0.075 0.000 2.081 64 R HA -0.086 3.845 4.340 -0.681 0.000 0.235 64 R C 2.323 178.728 176.300 0.175 0.000 1.131 64 R CA 0.885 56.943 56.100 -0.071 0.000 0.960 64 R CB -0.724 29.330 30.300 -0.410 0.000 0.856 64 R HN 0.290 nan 8.270 nan 0.000 0.436 65 I N 1.069 121.721 120.570 0.138 0.000 2.286 65 I HA -0.271 3.490 4.170 -0.681 0.000 0.248 65 I C 1.979 178.249 176.117 0.256 0.000 1.115 65 I CA 1.393 62.861 61.300 0.279 0.000 1.392 65 I CB -0.184 37.933 38.000 0.195 0.000 1.065 65 I HN 0.121 nan 8.210 nan 0.000 0.418 66 K N 0.106 120.579 120.400 0.122 0.000 2.362 66 K HA -0.214 3.697 4.320 -0.681 0.000 0.200 66 K C 2.008 178.653 176.600 0.076 0.000 1.046 66 K CA 0.843 57.181 56.287 0.086 0.000 0.952 66 K CB -0.071 32.458 32.500 0.048 0.000 0.753 66 K HN 0.458 nan 8.250 nan 0.000 0.466 67 Q N 0.407 120.264 119.800 0.095 0.000 2.159 67 Q HA 0.022 3.953 4.340 -0.681 0.000 0.194 67 Q C 0.469 176.451 176.000 -0.031 0.000 0.968 67 Q CA 1.108 56.939 55.803 0.046 0.000 0.837 67 Q CB 0.426 29.206 28.738 0.069 0.000 0.920 67 Q HN 0.210 nan 8.270 nan 0.000 0.485 68 G N 1.713 110.443 108.800 -0.117 0.000 2.758 68 G HA2 -0.178 3.373 3.960 -0.681 0.000 0.686 68 G HA3 -0.178 3.373 3.960 -0.681 0.000 0.686 68 G C -2.754 171.529 174.900 -1.027 0.000 1.389 68 G CA -0.270 44.519 45.100 -0.519 0.000 0.845 68 G HN 0.352 nan 8.290 nan 0.000 0.572 69 P HA 0.313 nan 4.420 nan 0.000 0.274 69 P C -1.839 175.326 177.300 -0.224 0.000 1.256 69 P CA -1.111 61.632 63.100 -0.597 0.000 0.795 69 P CB 0.420 31.917 31.700 -0.337 0.000 1.038 70 P HA -0.133 nan 4.420 nan 0.000 0.216 70 P C 1.257 178.531 177.300 -0.043 0.000 1.150 70 P CA 1.963 65.033 63.100 -0.049 0.000 0.843 70 P CB -0.521 31.172 31.700 -0.012 0.000 0.787 71 A N -1.516 121.283 122.820 -0.036 0.000 2.218 71 A HA 0.417 4.328 4.320 -0.681 0.000 0.209 71 A C 1.251 178.816 177.584 -0.031 0.000 1.168 71 A CA 0.440 52.464 52.037 -0.021 0.000 0.804 71 A CB -0.721 18.276 19.000 -0.004 0.000 0.834 71 A HN 0.247 nan 8.150 nan 0.000 0.482 72 A N -0.110 122.679 122.820 -0.052 0.000 2.264 72 A HA 0.619 4.531 4.320 -0.681 0.000 0.304 72 A C -0.131 177.410 177.584 -0.073 0.000 1.100 72 A CA -0.280 51.719 52.037 -0.063 0.000 0.839 72 A CB 0.503 19.468 19.000 -0.059 0.000 1.121 72 A HN 0.266 nan 8.150 nan 0.000 0.496 73 E N 0.788 120.937 120.200 -0.085 0.000 2.675 73 E HA 0.430 4.371 4.350 -0.681 0.000 0.236 73 E C -1.710 174.838 176.600 -0.088 0.000 1.059 73 E CA -0.330 56.029 56.400 -0.069 0.000 0.775 73 E CB 0.928 30.600 29.700 -0.047 0.000 1.356 73 E HN 0.296 nan 8.360 nan 0.000 0.403 74 V N 5.370 125.230 119.914 -0.091 0.000 2.415 74 V HA 0.093 3.804 4.120 -0.681 0.000 0.267 74 V C 0.833 176.911 176.094 -0.027 0.000 1.042 74 V CA 0.381 62.626 62.300 -0.093 0.000 1.000 74 V CB 0.926 32.707 31.823 -0.070 0.000 1.015 74 V HN 0.753 nan 8.190 nan 0.000 0.478 75 E N 3.390 123.586 120.200 -0.006 0.000 2.307 75 E HA 0.151 4.092 4.350 -0.681 0.000 0.195 75 E C 0.673 177.300 176.600 0.045 0.000 0.975 75 E CA 0.208 56.619 56.400 0.018 0.000 0.878 75 E CB 0.671 30.379 29.700 0.014 0.000 0.845 75 E HN 0.565 nan 8.360 nan 0.000 0.488 76 K N 0.851 121.307 120.400 0.094 0.000 2.561 76 K HA 0.301 4.212 4.320 -0.681 0.000 0.254 76 K C -1.922 174.806 176.600 0.213 0.000 0.942 76 K CA -0.369 56.000 56.287 0.137 0.000 0.818 76 K CB 2.159 34.709 32.500 0.085 0.000 1.306 76 K HN -0.171 nan 8.250 nan 0.000 0.435 77 V N 3.326 123.354 119.914 0.190 0.000 2.376 77 V HA 0.304 4.015 4.120 -0.681 0.000 0.287 77 V C -0.981 175.283 176.094 0.283 0.000 1.015 77 V CA -0.874 61.553 62.300 0.212 0.000 0.834 77 V CB 1.490 33.410 31.823 0.161 0.000 1.001 77 V HN 0.717 nan 8.190 nan 0.000 0.428 78 D N 4.636 125.197 120.400 0.268 0.000 2.280 78 D HA 0.536 4.767 4.640 -0.681 0.000 0.236 78 D C -0.705 175.728 176.300 0.222 0.000 1.082 78 D CA 0.193 54.315 54.000 0.203 0.000 0.834 78 D CB 1.543 42.454 40.800 0.185 0.000 1.100 78 D HN 0.636 nan 8.370 nan 0.000 0.486 79 Y N -0.669 119.647 120.300 0.027 0.000 2.581 79 Y HA 0.708 4.857 4.550 -0.668 0.000 0.345 79 Y C -0.649 175.210 175.900 -0.068 0.000 1.036 79 Y CA -1.077 57.000 58.100 -0.039 0.000 1.042 79 Y CB 1.228 39.630 38.460 -0.097 0.000 1.289 79 Y HN 0.218 nan 8.280 nan 0.000 0.471 80 S N 0.962 116.639 115.700 -0.038 0.000 2.651 80 S HA 0.797 4.859 4.470 -0.681 0.000 0.279 80 S C -1.683 172.787 174.600 -0.217 0.000 1.148 80 S CA -0.852 57.301 58.200 -0.078 0.000 0.837 80 S CB 1.898 65.126 63.200 0.048 0.000 1.138 80 S HN 0.560 nan 8.310 nan 0.000 0.478 81 F N 1.017 121.083 119.950 0.194 0.000 2.561 81 F HA 0.845 4.962 4.527 -0.684 0.000 0.321 81 F C 0.772 176.672 175.800 0.166 0.000 1.065 81 F CA 0.030 58.131 58.000 0.169 0.000 0.934 81 F CB 2.512 41.595 39.000 0.138 0.000 1.215 81 F HN 1.062 nan 8.300 nan 0.000 0.471 82 S N -0.567 115.315 115.700 0.304 0.000 2.755 82 S HA 0.439 4.501 4.470 -0.681 0.000 0.286 82 S C -1.296 173.422 174.600 0.197 0.000 1.207 82 S CA -1.287 57.062 58.200 0.247 0.000 0.892 82 S CB 1.101 64.474 63.200 0.289 0.000 1.240 82 S HN 0.538 nan 8.310 nan 0.000 0.525 83 E N 0.248 120.545 120.200 0.162 0.000 2.398 83 E HA 0.185 4.126 4.350 -0.681 0.000 0.263 83 E C -1.119 175.566 176.600 0.142 0.000 1.046 83 E CA -0.185 56.302 56.400 0.145 0.000 0.908 83 E CB 0.348 30.114 29.700 0.111 0.000 0.963 83 E HN 0.512 nan 8.360 nan 0.000 0.431 84 Y N 2.537 122.856 120.300 0.031 0.000 2.425 84 Y HA -0.006 4.133 4.550 -0.686 0.000 0.331 84 Y C 0.609 176.506 175.900 -0.004 0.000 1.157 84 Y CA 0.439 58.543 58.100 0.006 0.000 1.372 84 Y CB 0.581 39.031 38.460 -0.017 0.000 1.253 84 Y HN 0.343 nan 8.280 nan 0.000 0.536 85 K N 3.898 123.904 120.400 -0.656 0.000 2.450 85 K HA 0.228 4.139 4.320 -0.681 0.000 0.206 85 K C 0.650 176.868 176.600 -0.637 0.000 1.148 85 K CA 0.563 56.578 56.287 -0.454 0.000 1.014 85 K CB 0.543 32.876 32.500 -0.278 0.000 0.966 85 K HN 1.001 nan 8.250 nan 0.000 0.566 86 G N 2.992 111.082 108.800 -1.185 0.000 2.333 86 G HA2 -0.296 3.255 3.960 -0.681 0.000 0.296 86 G HA3 -0.296 3.255 3.960 -0.681 0.000 0.296 86 G C 0.456 175.088 174.900 -0.448 0.000 1.059 86 G CA 0.876 45.578 45.100 -0.664 0.000 1.050 86 G HN 0.442 nan 8.290 nan 0.000 0.508 87 E N -1.214 118.555 120.200 -0.718 0.000 2.415 87 E HA 0.283 4.225 4.350 -0.681 0.000 0.197 87 E C 0.329 176.432 176.600 -0.828 0.000 1.007 87 E CA -0.140 55.744 56.400 -0.859 0.000 0.890 87 E CB 0.200 29.130 29.700 -1.283 0.000 0.891 87 E HN 0.533 nan 8.360 nan 0.000 0.496 88 F N -0.007 119.916 119.950 -0.045 0.000 2.508 88 F HA 0.304 4.433 4.527 -0.663 0.000 0.325 88 F C 0.969 176.781 175.800 0.021 0.000 1.090 88 F CA -0.837 57.162 58.000 -0.002 0.000 0.945 88 F CB 1.778 40.776 39.000 -0.003 0.000 1.156 88 F HN -0.156 nan 8.300 nan 0.000 0.463 89 E N 0.478 120.807 120.200 0.215 0.000 2.473 89 E HA 0.068 4.009 4.350 -0.681 0.000 0.204 89 E C -0.789 175.893 176.600 0.137 0.000 0.994 89 E CA 0.205 56.687 56.400 0.137 0.000 0.945 89 E CB 0.405 30.158 29.700 0.088 0.000 0.990 89 E HN 0.735 nan 8.360 nan 0.000 0.493 90 D N -1.763 118.730 120.400 0.155 0.000 2.759 90 D HA 0.122 4.353 4.640 -0.681 0.000 0.321 90 D C -1.290 175.073 176.300 0.105 0.000 1.267 90 D CA -0.749 53.325 54.000 0.124 0.000 0.933 90 D CB -0.189 40.662 40.800 0.086 0.000 1.431 90 D HN -0.068 nan 8.370 nan 0.000 0.504 91 F N 0.492 120.433 119.950 -0.015 0.000 2.404 91 F HA 0.465 4.684 4.527 -0.513 0.000 0.354 91 F C 0.040 175.788 175.800 -0.086 0.000 1.122 91 F CA -0.148 57.810 58.000 -0.069 0.000 1.080 91 F CB 1.054 39.999 39.000 -0.092 0.000 1.131 91 F HN 0.207 nan 8.300 nan 0.000 0.471 92 E N 1.827 121.847 120.200 -0.300 0.000 2.281 92 E HA 0.522 4.463 4.350 -0.681 0.000 0.262 92 E C -0.900 175.499 176.600 -0.336 0.000 0.933 92 E CA -1.015 55.203 56.400 -0.303 0.000 0.809 92 E CB 1.960 31.358 29.700 -0.503 0.000 1.242 92 E HN 0.565 nan 8.360 nan 0.000 0.418 93 T N -1.226 113.092 114.554 -0.394 0.000 2.887 93 T HA 0.611 4.553 4.350 -0.681 0.000 0.288 93 T C -0.945 173.473 174.700 -0.469 0.000 1.021 93 T CA -0.630 61.335 62.100 -0.225 0.000 1.000 93 T CB 0.640 69.491 68.868 -0.028 0.000 1.034 93 T HN 0.377 nan 8.240 nan 0.000 0.467 94 Y N 0.000 120.324 120.300 0.039 0.000 2.660 94 Y HA 0.000 4.145 4.550 -0.674 0.000 0.201 94 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 94 Y CB 0.000 38.403 38.460 -0.094 0.000 1.050 94 Y HN 0.000 nan 8.280 nan 0.000 0.758