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 3jut_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 K N 1.407 121.813 120.400 0.010 0.000 2.507 2 K HA 0.438 4.758 4.320 0.000 0.000 0.252 2 K C -2.734 173.869 176.600 0.004 0.000 0.943 2 K CA -1.721 54.569 56.287 0.005 0.000 0.808 2 K CB 2.273 34.779 32.500 0.010 0.000 1.142 2 K HN 0.443 nan 8.250 nan 0.000 0.426 3 P HA 0.378 nan 4.420 nan 0.000 0.276 3 P C -0.946 176.348 177.300 -0.009 0.000 1.252 3 P CA -0.543 62.548 63.100 -0.014 0.000 0.802 3 P CB 1.089 32.771 31.700 -0.030 0.000 1.035 4 K N 0.282 120.679 120.400 -0.006 0.000 2.532 4 K HA 0.505 4.825 4.320 0.000 0.000 0.265 4 K C -0.703 175.907 176.600 0.015 0.000 0.948 4 K CA -0.702 55.592 56.287 0.012 0.000 0.842 4 K CB 1.779 34.303 32.500 0.040 0.000 1.392 4 K HN 0.320 nan 8.250 nan 0.000 0.436 5 L N 2.431 123.674 121.223 0.032 0.000 2.379 5 L HA 0.518 4.858 4.340 0.000 0.000 0.269 5 L C -0.440 176.584 176.870 0.257 0.000 1.084 5 L CA -0.926 53.975 54.840 0.100 0.000 0.802 5 L CB 0.524 42.549 42.059 -0.058 0.000 1.175 5 L HN 0.329 nan 8.230 nan 0.000 0.448 6 L N 2.683 124.128 121.223 0.369 0.000 2.345 6 L HA 0.333 4.673 4.340 0.000 0.000 0.274 6 L C -1.264 175.947 176.870 0.568 0.000 0.999 6 L CA -0.526 54.552 54.840 0.397 0.000 0.849 6 L CB 1.448 43.617 42.059 0.183 0.000 1.220 6 L HN 0.520 nan 8.230 nan 0.000 0.422 7 Y N 4.043 124.548 120.300 0.341 0.000 2.385 7 Y HA 0.251 4.801 4.550 0.000 0.000 0.341 7 Y C 0.103 176.012 175.900 0.016 0.000 0.965 7 Y CA -0.504 57.608 58.100 0.020 0.000 1.180 7 Y CB 1.169 39.592 38.460 -0.062 0.000 1.139 7 Y HN 0.613 nan 8.280 nan 0.000 0.502 8 C N 5.942 124.933 119.300 -0.515 0.000 2.555 8 C HA 0.138 4.598 4.460 0.000 0.000 0.385 8 C C 1.945 176.480 174.990 -0.758 0.000 1.296 8 C CA 0.621 59.201 59.018 -0.729 0.000 1.757 8 C CB -0.842 26.532 27.740 -0.611 0.000 2.445 8 C HN 1.110 nan 8.230 nan 0.000 0.571 9 S N 4.172 119.620 115.700 -0.421 0.000 2.420 9 S HA -0.169 4.301 4.470 0.000 0.000 0.237 9 S C 0.906 175.335 174.600 -0.284 0.000 1.023 9 S CA 1.214 59.255 58.200 -0.264 0.000 0.991 9 S CB -0.519 62.511 63.200 -0.283 0.000 0.792 9 S HN 0.907 nan 8.310 nan 0.000 0.488 10 N N 0.558 119.079 118.700 -0.298 0.000 2.431 10 N HA 0.352 5.092 4.740 0.000 0.000 0.265 10 N C 0.981 176.409 175.510 -0.136 0.000 1.184 10 N CA 1.140 54.072 53.050 -0.198 0.000 0.943 10 N CB 0.369 38.742 38.487 -0.189 0.000 1.080 10 N HN 0.339 nan 8.380 nan 0.000 0.477 11 G N 2.601 111.346 108.800 -0.092 0.000 2.353 11 G HA2 -0.293 3.667 3.960 0.000 0.000 0.258 11 G HA3 -0.293 3.667 3.960 0.000 0.000 0.258 11 G C 0.761 175.556 174.900 -0.175 0.000 1.013 11 G CA 0.510 45.595 45.100 -0.024 0.000 0.622 11 G HN 1.637 nan 8.290 nan 0.000 0.535 12 G N -0.775 107.802 108.800 -0.372 0.000 2.256 12 G HA2 -0.084 3.876 3.960 0.000 0.000 0.272 12 G HA3 -0.084 3.876 3.960 0.000 0.000 0.272 12 G C -0.130 174.281 174.900 -0.816 0.000 1.076 12 G CA 1.015 45.707 45.100 -0.680 0.000 0.882 12 G HN 1.510 nan 8.290 nan 0.000 0.497 13 H N -1.260 117.444 119.070 -0.610 0.000 2.469 13 H HA 0.607 5.163 4.556 0.000 0.000 0.342 13 H C 0.211 175.248 175.328 -0.484 0.000 1.115 13 H CA -0.766 55.058 56.048 -0.374 0.000 1.204 13 H CB 0.720 30.385 29.762 -0.161 0.000 1.492 13 H HN 0.150 nan 8.280 nan 0.000 0.499 14 F N 2.142 122.193 119.950 0.168 0.000 2.495 14 F HA 0.029 4.556 4.527 0.000 0.000 0.365 14 F C 0.479 176.387 175.800 0.180 0.000 1.090 14 F CA -0.556 57.561 58.000 0.195 0.000 1.235 14 F CB 0.122 39.226 39.000 0.173 0.000 1.119 14 F HN 0.324 nan 8.300 nan 0.000 0.562 15 L N 4.852 126.276 121.223 0.335 0.000 2.540 15 L HA 0.115 4.456 4.340 0.000 0.000 0.276 15 L C 0.092 177.051 176.870 0.148 0.000 1.212 15 L CA 0.545 55.498 54.840 0.188 0.000 0.893 15 L CB -0.083 41.988 42.059 0.020 0.000 1.138 15 L HN 0.703 nan 8.230 nan 0.000 0.491 16 R N 5.292 125.855 120.500 0.105 0.000 2.575 16 R HA 0.609 4.949 4.340 0.000 0.000 0.293 16 R C -1.461 174.871 176.300 0.053 0.000 0.983 16 R CA -0.639 55.521 56.100 0.101 0.000 0.887 16 R CB 1.065 31.443 30.300 0.129 0.000 1.184 16 R HN 0.713 nan 8.270 nan 0.000 0.445 17 I N 6.403 127.005 120.570 0.054 0.000 2.405 17 I HA 0.238 4.408 4.170 0.000 0.000 0.280 17 I C -0.027 176.090 176.117 0.001 0.000 1.027 17 I CA -0.660 60.654 61.300 0.022 0.000 1.161 17 I CB 1.355 39.359 38.000 0.006 0.000 1.300 17 I HN 0.452 nan 8.210 nan 0.000 0.463 18 L N 7.377 128.567 121.223 -0.056 0.000 2.464 18 L HA 0.172 4.512 4.340 0.000 0.000 0.264 18 L C -1.191 175.581 176.870 -0.164 0.000 1.199 18 L CA -1.245 53.475 54.840 -0.199 0.000 0.818 18 L CB 0.449 42.418 42.059 -0.150 0.000 1.102 18 L HN 0.316 nan 8.230 nan 0.000 0.473 19 P HA -0.152 nan 4.420 nan 0.000 0.221 19 P C 0.448 177.728 177.300 -0.034 0.000 1.145 19 P CA 0.934 63.978 63.100 -0.094 0.000 0.795 19 P CB 0.010 31.657 31.700 -0.089 0.000 0.775 20 D N -2.204 118.173 120.400 -0.039 0.000 2.340 20 D HA 0.081 4.721 4.640 0.000 0.000 0.220 20 D C 1.483 177.801 176.300 0.029 0.000 1.039 20 D CA 0.739 54.737 54.000 -0.004 0.000 0.866 20 D CB -0.731 40.062 40.800 -0.011 0.000 0.913 20 D HN 0.224 nan 8.370 nan 0.000 0.523 21 G N -0.612 108.214 108.800 0.043 0.000 2.201 21 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 21 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 21 G C 0.362 175.326 174.900 0.107 0.000 0.994 21 G CA 0.104 45.268 45.100 0.106 0.000 0.644 21 G HN 0.418 nan 8.290 nan 0.000 0.508 22 T N 1.275 115.860 114.554 0.051 0.000 2.870 22 T HA 0.492 4.842 4.350 0.000 0.000 0.300 22 T C 0.184 174.902 174.700 0.031 0.000 0.989 22 T CA 0.227 62.352 62.100 0.041 0.000 1.139 22 T CB 2.201 71.075 68.868 0.011 0.000 0.920 22 T HN 0.548 nan 8.240 nan 0.000 0.537 23 V N 5.224 125.162 119.914 0.040 0.000 2.444 23 V HA 0.525 4.646 4.120 0.000 0.000 0.294 23 V C -0.190 175.915 176.094 0.018 0.000 1.022 23 V CA -0.733 61.583 62.300 0.026 0.000 0.850 23 V CB 1.566 33.404 31.823 0.025 0.000 0.992 23 V HN 1.074 nan 8.190 nan 0.000 0.426 24 D N 3.516 123.926 120.400 0.017 0.000 3.966 24 D HA 0.667 5.307 4.640 0.000 0.000 0.310 24 D C -0.121 176.196 176.300 0.028 0.000 1.536 24 D CA -0.063 53.938 54.000 0.002 0.000 0.980 24 D CB 1.508 42.302 40.800 -0.009 0.000 1.397 24 D HN 0.751 nan 8.370 nan 0.000 0.643 25 G N -1.480 107.331 108.800 0.019 0.000 2.742 25 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 25 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 25 G C -1.558 173.459 174.900 0.195 0.000 1.436 25 G CA -0.241 44.920 45.100 0.101 0.000 0.928 25 G HN 0.538 nan 8.290 nan 0.000 0.520 26 T N -0.665 114.075 114.554 0.310 0.000 2.896 26 T HA 0.507 4.857 4.350 0.000 0.000 0.297 26 T C 0.642 175.518 174.700 0.295 0.000 1.108 26 T CA -0.701 61.589 62.100 0.316 0.000 1.004 26 T CB 1.605 70.611 68.868 0.229 0.000 1.159 26 T HN 0.397 nan 8.240 nan 0.000 0.499 27 R N 0.924 121.532 120.500 0.179 0.000 2.312 27 R HA 0.153 4.493 4.340 0.000 0.000 0.205 27 R C -0.232 176.230 176.300 0.270 0.000 0.904 27 R CA -0.282 55.903 56.100 0.143 0.000 1.052 27 R CB 0.156 30.442 30.300 -0.023 0.000 1.014 27 R HN 0.496 nan 8.270 nan 0.000 0.503 28 D N 1.402 121.935 120.400 0.221 0.000 2.338 28 D HA 0.039 4.679 4.640 0.000 0.000 0.255 28 D C 0.661 177.034 176.300 0.120 0.000 1.237 28 D CA 0.089 54.178 54.000 0.148 0.000 0.883 28 D CB 0.829 41.693 40.800 0.108 0.000 1.087 28 D HN -0.089 nan 8.370 nan 0.000 0.485 29 R N 1.268 121.799 120.500 0.051 0.000 2.236 29 R HA 0.042 4.382 4.340 0.000 0.000 0.208 29 R C 1.923 178.152 176.300 -0.119 0.000 1.036 29 R CA 0.365 56.383 56.100 -0.136 0.000 1.001 29 R CB 0.236 30.458 30.300 -0.129 0.000 0.896 29 R HN 0.221 nan 8.270 nan 0.000 0.464 30 S N 0.613 116.286 115.700 -0.045 0.000 2.515 30 S HA -0.070 4.400 4.470 0.000 0.000 0.231 30 S C 0.472 175.049 174.600 -0.039 0.000 0.987 30 S CA 0.237 58.412 58.200 -0.042 0.000 0.936 30 S CB -0.209 62.981 63.200 -0.017 0.000 0.766 30 S HN 0.310 nan 8.310 nan 0.000 0.528 31 D N 1.602 121.994 120.400 -0.015 0.000 2.455 31 D HA -0.021 4.619 4.640 0.000 0.000 0.241 31 D C 0.856 177.122 176.300 -0.056 0.000 1.138 31 D CA 0.048 54.058 54.000 0.016 0.000 0.877 31 D CB 0.723 41.576 40.800 0.088 0.000 1.187 31 D HN 0.169 nan 8.370 nan 0.000 0.451 32 Q N 2.868 122.591 119.800 -0.129 0.000 2.291 32 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 32 Q C 0.870 176.610 176.000 -0.432 0.000 0.970 32 Q CA 1.294 56.900 55.803 -0.329 0.000 0.876 32 Q CB -0.344 28.097 28.738 -0.495 0.000 0.935 32 Q HN 0.641 nan 8.270 nan 0.000 0.455 33 H N 0.056 119.124 119.070 -0.002 0.000 2.549 33 H HA 0.200 4.757 4.556 0.000 0.000 0.279 33 H C 1.729 177.061 175.328 0.005 0.000 1.018 33 H CA 0.044 56.091 56.048 -0.001 0.000 1.175 33 H CB 0.073 29.840 29.762 0.008 0.000 1.485 33 H HN 0.291 nan 8.280 nan 0.000 0.543 34 I N -2.116 118.489 120.570 0.058 0.000 3.783 34 I HA 0.129 4.299 4.170 0.000 0.000 0.310 34 I C -0.134 175.980 176.117 -0.006 0.000 1.274 34 I CA -0.155 61.176 61.300 0.051 0.000 1.294 34 I CB 0.172 38.211 38.000 0.064 0.000 1.051 34 I HN -0.116 nan 8.210 nan 0.000 0.435 35 Q N 2.834 122.606 119.800 -0.048 0.000 2.286 35 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 35 Q C -0.996 174.979 176.000 -0.043 0.000 1.028 35 Q CA 0.763 56.532 55.803 -0.057 0.000 0.901 35 Q CB 1.093 29.785 28.738 -0.077 0.000 1.183 35 Q HN 0.458 nan 8.270 nan 0.000 0.392 36 L N 2.320 123.523 121.223 -0.033 0.000 2.385 36 L HA 0.417 4.757 4.340 0.000 0.000 0.273 36 L C -0.494 176.358 176.870 -0.030 0.000 0.990 36 L CA -1.206 53.611 54.840 -0.040 0.000 0.821 36 L CB 1.975 44.006 42.059 -0.046 0.000 1.279 36 L HN 0.433 nan 8.230 nan 0.000 0.412 37 Q N 2.862 122.641 119.800 -0.036 0.000 2.296 37 Q HA 0.515 4.855 4.340 0.000 0.000 0.257 37 Q C -1.417 174.597 176.000 0.024 0.000 0.942 37 Q CA -0.101 55.695 55.803 -0.010 0.000 0.939 37 Q CB 1.278 30.001 28.738 -0.025 0.000 1.198 37 Q HN 0.462 nan 8.270 nan 0.000 0.429 38 L N 3.107 124.357 121.223 0.046 0.000 2.289 38 L HA 0.608 4.948 4.340 0.000 0.000 0.285 38 L C -0.494 176.444 176.870 0.114 0.000 1.049 38 L CA -0.011 54.880 54.840 0.085 0.000 0.804 38 L CB 1.736 43.845 42.059 0.083 0.000 1.195 38 L HN 0.808 nan 8.230 nan 0.000 0.428 39 S N 1.908 117.710 115.700 0.170 0.000 2.547 39 S HA 0.858 5.329 4.470 0.000 0.000 0.281 39 S C -0.631 174.087 174.600 0.198 0.000 1.118 39 S CA -0.825 57.477 58.200 0.169 0.000 0.947 39 S CB 1.854 65.156 63.200 0.170 0.000 1.053 39 S HN 0.694 nan 8.310 nan 0.000 0.482 40 A N 2.181 125.087 122.820 0.143 0.000 2.316 40 A HA 0.498 4.818 4.320 0.000 0.000 0.311 40 A C 1.042 178.697 177.584 0.119 0.000 1.339 40 A CA -0.358 51.750 52.037 0.119 0.000 0.960 40 A CB -0.043 19.008 19.000 0.086 0.000 1.152 40 A HN 1.109 nan 8.150 nan 0.000 0.547 41 E N 3.188 123.464 120.200 0.127 0.000 2.012 41 E HA -0.088 4.262 4.350 0.000 0.000 0.197 41 E C 0.800 177.433 176.600 0.056 0.000 1.007 41 E CA 1.938 58.411 56.400 0.121 0.000 0.816 41 E CB -0.010 29.754 29.700 0.106 0.000 0.762 41 E HN 0.534 nan 8.360 nan 0.000 0.451 42 S N -1.621 114.091 115.700 0.020 0.000 2.801 42 S HA 0.291 4.761 4.470 0.000 0.000 0.312 42 S C 1.176 175.786 174.600 0.016 0.000 1.112 42 S CA -0.372 57.834 58.200 0.011 0.000 0.943 42 S CB 1.537 64.731 63.200 -0.010 0.000 1.269 42 S HN 0.195 nan 8.310 nan 0.000 0.558 43 V N 1.257 121.178 119.914 0.011 0.000 2.215 43 V HA -0.136 3.984 4.120 0.000 0.000 0.249 43 V C 2.032 178.138 176.094 0.021 0.000 1.054 43 V CA 2.296 64.606 62.300 0.016 0.000 1.012 43 V CB -1.274 30.554 31.823 0.008 0.000 0.639 43 V HN 0.978 nan 8.190 nan 0.000 0.448 44 G N -0.401 108.405 108.800 0.009 0.000 3.383 44 G HA2 0.199 4.159 3.960 0.000 0.000 0.251 44 G HA3 0.199 4.159 3.960 0.000 0.000 0.251 44 G C 0.229 175.142 174.900 0.021 0.000 1.203 44 G CA -0.163 44.947 45.100 0.016 0.000 0.852 44 G HN 0.549 nan 8.290 nan 0.000 0.531 45 E N 0.576 120.781 120.200 0.009 0.000 2.145 45 E HA 0.406 4.756 4.350 0.000 0.000 0.262 45 E C -0.470 176.123 176.600 -0.013 0.000 0.883 45 E CA -0.566 55.816 56.400 -0.029 0.000 0.748 45 E CB 2.237 31.885 29.700 -0.087 0.000 1.140 45 E HN 0.130 nan 8.360 nan 0.000 0.417 46 V N 0.992 120.928 119.914 0.037 0.000 2.769 46 V HA 0.578 4.699 4.120 0.000 0.000 0.312 46 V C -1.033 175.070 176.094 0.015 0.000 1.058 46 V CA -0.655 61.697 62.300 0.086 0.000 0.952 46 V CB 0.962 32.898 31.823 0.188 0.000 1.019 46 V HN 0.461 nan 8.190 nan 0.000 0.445 47 Y N 2.508 122.900 120.300 0.153 0.000 2.420 47 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 47 Y C 0.183 176.185 175.900 0.169 0.000 1.094 47 Y CA -0.730 57.490 58.100 0.201 0.000 1.126 47 Y CB 1.922 40.513 38.460 0.218 0.000 1.217 47 Y HN 0.571 nan 8.280 nan 0.000 0.462 48 I N 3.387 124.141 120.570 0.307 0.000 2.382 48 I HA 0.303 4.473 4.170 0.000 0.000 0.285 48 I C -0.565 175.599 176.117 0.078 0.000 1.007 48 I CA -0.604 60.738 61.300 0.069 0.000 1.142 48 I CB 1.118 39.005 38.000 -0.188 0.000 1.289 48 I HN 0.408 nan 8.210 nan 0.000 0.453 49 K N 4.631 125.025 120.400 -0.009 0.000 2.244 49 K HA 0.401 4.721 4.320 0.000 0.000 0.260 49 K C -0.256 176.242 176.600 -0.169 0.000 0.951 49 K CA -0.459 55.699 56.287 -0.215 0.000 0.826 49 K CB 1.834 34.077 32.500 -0.429 0.000 1.108 49 K HN 0.500 nan 8.250 nan 0.000 0.433 50 S N 1.863 117.459 115.700 -0.174 0.000 2.525 50 S HA -0.036 4.434 4.470 0.000 0.000 0.285 50 S C 1.297 175.829 174.600 -0.113 0.000 1.283 50 S CA 0.072 58.209 58.200 -0.105 0.000 1.072 50 S CB 0.373 63.541 63.200 -0.053 0.000 0.867 50 S HN 0.730 nan 8.310 nan 0.000 0.492 51 T N 1.737 116.241 114.554 -0.083 0.000 3.067 51 T HA 0.061 4.411 4.350 0.000 0.000 0.261 51 T C 1.343 176.000 174.700 -0.072 0.000 1.110 51 T CA 0.771 62.824 62.100 -0.079 0.000 1.113 51 T CB -0.101 68.727 68.868 -0.066 0.000 0.917 51 T HN 0.635 nan 8.240 nan 0.000 0.499 52 E N 1.913 122.072 120.200 -0.068 0.000 2.086 52 E HA -0.027 4.323 4.350 0.000 0.000 0.190 52 E C 2.148 178.739 176.600 -0.015 0.000 0.975 52 E CA 1.458 57.820 56.400 -0.064 0.000 0.813 52 E CB -0.073 29.537 29.700 -0.150 0.000 0.768 52 E HN 0.697 nan 8.360 nan 0.000 0.457 53 T N -4.246 110.311 114.554 0.004 0.000 2.985 53 T HA 0.296 4.646 4.350 0.000 0.000 0.254 53 T C 1.515 176.192 174.700 -0.039 0.000 1.021 53 T CA 0.332 62.440 62.100 0.014 0.000 0.957 53 T CB 0.508 69.412 68.868 0.060 0.000 1.047 53 T HN 0.275 nan 8.240 nan 0.000 0.511 54 G N 1.723 110.467 108.800 -0.093 0.000 2.168 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 54 G C -0.165 174.582 174.900 -0.256 0.000 0.997 54 G CA 0.324 45.319 45.100 -0.175 0.000 0.708 54 G HN 0.695 nan 8.290 nan 0.000 0.520 55 Q N -0.857 118.837 119.800 -0.177 0.000 2.293 55 Q HA 0.541 4.881 4.340 0.000 0.000 0.251 55 Q C -0.426 175.435 176.000 -0.232 0.000 0.930 55 Q CA -0.437 55.284 55.803 -0.136 0.000 0.893 55 Q CB 0.786 29.514 28.738 -0.016 0.000 1.215 55 Q HN 0.451 nan 8.270 nan 0.000 0.425 56 Y N 1.016 121.317 120.300 0.002 0.000 2.308 56 Y HA 0.196 4.746 4.550 0.000 0.000 0.329 56 Y C 0.096 175.985 175.900 -0.018 0.000 1.111 56 Y CA -0.878 57.232 58.100 0.016 0.000 1.179 56 Y CB 0.655 39.146 38.460 0.053 0.000 1.201 56 Y HN 0.501 nan 8.280 nan 0.000 0.483 57 L N 3.279 124.583 121.223 0.135 0.000 2.485 57 L HA 0.421 4.761 4.340 0.000 0.000 0.275 57 L C -0.049 176.899 176.870 0.131 0.000 1.207 57 L CA 0.479 55.340 54.840 0.035 0.000 0.855 57 L CB -0.261 41.740 42.059 -0.097 0.000 1.114 57 L HN 0.780 nan 8.230 nan 0.000 0.485 58 A N 5.967 128.737 122.820 -0.084 0.000 2.593 58 A HA 0.804 5.124 4.320 0.000 0.000 0.290 58 A C -1.207 176.384 177.584 0.012 0.000 1.126 58 A CA -0.670 51.272 52.037 -0.159 0.000 0.695 58 A CB 1.456 19.989 19.000 -0.779 0.000 1.290 58 A HN 0.743 nan 8.150 nan 0.000 0.414 59 M N 2.155 121.871 119.600 0.194 0.000 2.183 59 M HA 0.377 4.857 4.480 0.000 0.000 0.277 59 M C -1.479 175.090 176.300 0.448 0.000 0.995 59 M CA -0.587 54.934 55.300 0.367 0.000 0.969 59 M CB 1.408 34.266 32.600 0.429 0.000 1.659 59 M HN 0.981 nan 8.290 nan 0.000 0.462 60 D N 2.591 123.278 120.400 0.479 0.000 2.447 60 D HA 0.175 4.815 4.640 0.000 0.000 0.265 60 D C 0.991 177.468 176.300 0.295 0.000 1.250 60 D CA 0.234 54.462 54.000 0.379 0.000 1.046 60 D CB 0.302 41.214 40.800 0.187 0.000 1.095 60 D HN 0.717 nan 8.370 nan 0.000 0.555 61 T N -3.324 111.383 114.554 0.256 0.000 2.996 61 T HA -0.145 4.205 4.350 0.000 0.000 0.271 61 T C 0.615 175.477 174.700 0.270 0.000 1.126 61 T CA 1.145 63.400 62.100 0.258 0.000 1.103 61 T CB -0.262 68.730 68.868 0.207 0.000 0.870 61 T HN 0.310 nan 8.240 nan 0.000 0.528 62 D N 0.703 121.194 120.400 0.152 0.000 2.389 62 D HA 0.277 4.917 4.640 0.000 0.000 0.206 62 D C 1.680 177.824 176.300 -0.261 0.000 1.055 62 D CA 0.858 54.875 54.000 0.028 0.000 0.856 62 D CB 0.148 40.947 40.800 -0.003 0.000 0.957 62 D HN 0.594 nan 8.370 nan 0.000 0.509 63 G N 0.880 109.544 108.800 -0.226 0.000 2.144 63 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 63 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 63 G C -0.035 174.775 174.900 -0.152 0.000 0.988 63 G CA -0.009 44.799 45.100 -0.486 0.000 0.659 63 G HN 0.276 nan 8.290 nan 0.000 0.522 64 L N 1.175 122.394 121.223 -0.006 0.000 2.371 64 L HA 0.739 5.079 4.340 0.000 0.000 0.272 64 L C 0.664 177.645 176.870 0.184 0.000 1.124 64 L CA -0.612 54.265 54.840 0.060 0.000 0.816 64 L CB 0.767 42.860 42.059 0.056 0.000 1.129 64 L HN 0.164 nan 8.230 nan 0.000 0.448 65 L N 5.679 126.993 121.223 0.151 0.000 2.395 65 L HA 0.395 4.735 4.340 0.000 0.000 0.269 65 L C -0.691 176.327 176.870 0.247 0.000 1.133 65 L CA -0.342 54.600 54.840 0.170 0.000 0.812 65 L CB 0.739 42.845 42.059 0.078 0.000 1.125 65 L HN 0.719 nan 8.230 nan 0.000 0.452 66 Y N -0.027 120.330 120.300 0.095 0.000 2.677 66 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 66 Y C -0.158 175.797 175.900 0.092 0.000 1.154 66 Y CA -1.434 56.711 58.100 0.076 0.000 1.070 66 Y CB 1.423 39.926 38.460 0.072 0.000 1.294 66 Y HN 0.440 nan 8.280 nan 0.000 0.475 67 G N 0.969 109.848 108.800 0.132 0.000 2.347 67 G HA2 0.433 4.393 3.960 0.000 0.000 0.314 67 G HA3 0.433 4.393 3.960 0.000 0.000 0.314 67 G C -1.231 173.766 174.900 0.162 0.000 1.126 67 G CA -0.630 44.504 45.100 0.055 0.000 0.929 67 G HN 0.625 nan 8.290 nan 0.000 0.441 68 S N 1.493 117.234 115.700 0.069 0.000 2.508 68 S HA 0.192 4.662 4.470 0.000 0.000 0.284 68 S C 1.322 176.046 174.600 0.207 0.000 1.192 68 S CA -0.617 57.707 58.200 0.208 0.000 1.070 68 S CB 1.236 64.525 63.200 0.149 0.000 1.004 68 S HN 0.639 nan 8.310 nan 0.000 0.493 69 Q N 1.739 121.651 119.800 0.186 0.000 2.230 69 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 69 Q C 0.466 176.577 176.000 0.185 0.000 0.963 69 Q CA 0.838 56.729 55.803 0.146 0.000 0.866 69 Q CB -0.027 28.774 28.738 0.106 0.000 0.931 69 Q HN 0.829 nan 8.270 nan 0.000 0.452 70 T N -0.967 113.697 114.554 0.184 0.000 2.886 70 T HA 0.458 4.808 4.350 0.000 0.000 0.292 70 T C -2.874 171.849 174.700 0.038 0.000 1.012 70 T CA -2.359 59.820 62.100 0.132 0.000 0.982 70 T CB 2.305 71.213 68.868 0.067 0.000 1.018 70 T HN -0.204 nan 8.240 nan 0.000 0.451 71 P HA 0.243 nan 4.420 nan 0.000 0.269 71 P C -0.676 176.543 177.300 -0.135 0.000 1.209 71 P CA -0.143 62.680 63.100 -0.463 0.000 0.776 71 P CB 0.564 31.678 31.700 -0.977 0.000 0.876 72 N N 0.065 118.750 118.700 -0.024 0.000 3.364 72 N HA 0.058 4.798 4.740 0.000 0.000 0.294 72 N C 0.723 176.242 175.510 0.016 0.000 1.562 72 N CA -0.751 52.308 53.050 0.014 0.000 0.862 72 N CB 0.919 39.429 38.487 0.040 0.000 1.691 72 N HN 0.327 nan 8.380 nan 0.000 0.572 73 E N 0.520 120.711 120.200 -0.015 0.000 2.118 73 E HA -0.222 4.128 4.350 0.000 0.000 0.195 73 E C 0.798 177.328 176.600 -0.116 0.000 0.992 73 E CA 1.542 57.898 56.400 -0.074 0.000 0.804 73 E CB -0.422 29.229 29.700 -0.081 0.000 0.741 73 E HN 0.583 nan 8.360 nan 0.000 0.458 74 E N 0.035 120.208 120.200 -0.045 0.000 2.401 74 E HA -0.126 4.224 4.350 0.000 0.000 0.199 74 E C 1.366 177.878 176.600 -0.146 0.000 1.023 74 E CA 0.966 57.349 56.400 -0.028 0.000 0.859 74 E CB -0.118 29.677 29.700 0.158 0.000 0.780 74 E HN 0.407 nan 8.360 nan 0.000 0.523 75 C N 0.717 119.942 119.300 -0.124 0.000 2.906 75 C HA 0.233 4.693 4.460 0.000 0.000 0.274 75 C C 0.363 175.228 174.990 -0.209 0.000 1.257 75 C CA -0.701 58.303 59.018 -0.023 0.000 1.695 75 C CB -0.635 27.212 27.740 0.178 0.000 1.958 75 C HN 0.205 nan 8.230 nan 0.000 0.619 76 L N 1.240 122.163 121.223 -0.501 0.000 2.275 76 L HA 0.580 4.920 4.340 0.000 0.000 0.288 76 L C -0.664 175.797 176.870 -0.682 0.000 1.046 76 L CA -0.411 54.079 54.840 -0.584 0.000 0.805 76 L CB 0.076 41.837 42.059 -0.497 0.000 1.193 76 L HN 0.107 nan 8.230 nan 0.000 0.426 77 F N 3.959 123.829 119.950 -0.134 0.000 2.563 77 F HA 0.529 5.056 4.527 0.000 0.000 0.316 77 F C -0.258 175.562 175.800 0.033 0.000 1.076 77 F CA -0.679 57.325 58.000 0.006 0.000 0.921 77 F CB 1.635 40.694 39.000 0.097 0.000 1.209 77 F HN 0.113 nan 8.300 nan 0.000 0.462 78 L N 2.292 123.654 121.223 0.232 0.000 2.265 78 L HA 0.378 4.718 4.340 0.000 0.000 0.289 78 L C -0.214 176.736 176.870 0.134 0.000 1.033 78 L CA -0.394 54.511 54.840 0.109 0.000 0.814 78 L CB 1.285 43.351 42.059 0.012 0.000 1.203 78 L HN 0.621 nan 8.230 nan 0.000 0.423 79 E N 5.175 125.435 120.200 0.099 0.000 2.146 79 E HA 0.349 4.700 4.350 0.000 0.000 0.282 79 E C -0.929 175.623 176.600 -0.079 0.000 0.989 79 E CA -0.839 55.533 56.400 -0.046 0.000 0.799 79 E CB 0.927 30.697 29.700 0.117 0.000 1.088 79 E HN 0.396 nan 8.360 nan 0.000 0.397 80 R N 3.697 124.115 120.500 -0.136 0.000 2.562 80 R HA 0.327 4.667 4.340 0.000 0.000 0.298 80 R C -0.648 175.631 176.300 -0.035 0.000 0.961 80 R CA -1.196 54.874 56.100 -0.050 0.000 0.881 80 R CB 1.206 31.500 30.300 -0.011 0.000 1.159 80 R HN 0.559 nan 8.270 nan 0.000 0.450 81 L N 3.374 124.595 121.223 -0.004 0.000 2.360 81 L HA 0.168 4.508 4.340 0.000 0.000 0.276 81 L C 0.475 177.370 176.870 0.041 0.000 1.121 81 L CA 0.564 55.414 54.840 0.017 0.000 0.845 81 L CB 0.347 42.410 42.059 0.007 0.000 1.143 81 L HN 0.450 nan 8.230 nan 0.000 0.452 82 E N 2.976 123.221 120.200 0.076 0.000 3.466 82 E HA 0.076 4.426 4.350 0.000 0.000 0.265 82 E C 0.533 177.157 176.600 0.040 0.000 1.291 82 E CA -0.008 56.451 56.400 0.098 0.000 1.226 82 E CB 0.346 30.134 29.700 0.147 0.000 1.404 82 E HN 0.698 nan 8.360 nan 0.000 0.697 83 E N 0.412 120.644 120.200 0.052 0.000 2.112 83 E HA -0.084 4.266 4.350 0.000 0.000 0.190 83 E C 0.139 176.738 176.600 -0.002 0.000 0.979 83 E CA 1.204 57.615 56.400 0.017 0.000 0.814 83 E CB 0.042 29.754 29.700 0.021 0.000 0.762 83 E HN 0.326 nan 8.360 nan 0.000 0.460 84 N N -0.640 118.102 118.700 0.071 0.000 2.757 84 N HA 0.203 4.943 4.740 0.000 0.000 0.296 84 N C -1.184 174.570 175.510 0.406 0.000 1.874 84 N CA -0.114 53.053 53.050 0.196 0.000 0.885 84 N CB 0.325 38.935 38.487 0.205 0.000 1.242 84 N HN 0.192 nan 8.380 nan 0.000 0.488 85 H N -2.393 116.795 119.070 0.196 0.000 3.863 85 H HA -0.215 4.342 4.556 0.000 0.000 0.160 85 H C -0.796 174.591 175.328 0.098 0.000 0.870 85 H CA 1.013 57.137 56.048 0.127 0.000 1.247 85 H CB -1.559 28.242 29.762 0.065 0.000 0.921 85 H HN 0.444 nan 8.280 nan 0.000 0.421 86 Y N 1.149 121.527 120.300 0.130 0.000 2.307 86 Y HA 0.373 4.923 4.550 0.000 0.000 0.324 86 Y C 0.987 176.947 175.900 0.099 0.000 1.238 86 Y CA -0.626 57.550 58.100 0.128 0.000 1.280 86 Y CB 0.704 39.217 38.460 0.089 0.000 1.248 86 Y HN 0.119 nan 8.280 nan 0.000 0.508 87 N N 0.086 118.942 118.700 0.258 0.000 2.443 87 N HA 0.377 5.117 4.740 0.000 0.000 0.293 87 N C -0.700 174.861 175.510 0.085 0.000 1.159 87 N CA -0.621 52.472 53.050 0.073 0.000 0.904 87 N CB 1.712 40.145 38.487 -0.089 0.000 1.214 87 N HN 0.624 nan 8.380 nan 0.000 0.513 88 T N -1.951 112.568 114.554 -0.058 0.000 2.912 88 T HA 0.662 5.012 4.350 0.000 0.000 0.288 88 T C -1.203 173.388 174.700 -0.182 0.000 1.030 88 T CA -0.532 61.641 62.100 0.121 0.000 1.020 88 T CB 0.670 69.771 68.868 0.389 0.000 1.056 88 T HN 0.325 nan 8.240 nan 0.000 0.480 89 Y N 1.804 122.354 120.300 0.417 0.000 2.327 89 Y HA 0.532 5.082 4.550 -0.000 0.000 0.325 89 Y C -0.001 176.110 175.900 0.352 0.000 0.999 89 Y CA -1.269 56.996 58.100 0.275 0.000 1.195 89 Y CB 1.375 39.831 38.460 -0.007 0.000 1.132 89 Y HN 0.872 nan 8.280 nan 0.000 0.455 90 I N 1.463 122.223 120.570 0.317 0.000 2.412 90 I HA 0.549 4.719 4.170 0.000 0.000 0.296 90 I C -0.015 176.216 176.117 0.191 0.000 0.987 90 I CA -0.445 60.903 61.300 0.079 0.000 1.180 90 I CB 1.574 39.288 38.000 -0.477 0.000 1.340 90 I HN 0.553 nan 8.210 nan 0.000 0.455 91 S N 6.287 122.100 115.700 0.189 0.000 2.555 91 S HA -0.011 4.459 4.470 0.000 0.000 0.293 91 S C 1.199 175.695 174.600 -0.173 0.000 1.248 91 S CA 0.062 58.219 58.200 -0.072 0.000 1.096 91 S CB 0.308 63.627 63.200 0.198 0.000 0.881 91 S HN 0.924 nan 8.310 nan 0.000 0.498 92 K N 4.544 124.755 120.400 -0.314 0.000 2.009 92 K HA -0.151 4.169 4.320 0.000 0.000 0.210 92 K C 1.948 178.383 176.600 -0.275 0.000 1.049 92 K CA 1.522 57.654 56.287 -0.258 0.000 0.929 92 K CB -0.259 32.074 32.500 -0.278 0.000 0.714 92 K HN 0.694 nan 8.250 nan 0.000 0.440 93 K N -0.383 119.815 120.400 -0.337 0.000 2.442 93 K HA -0.139 4.181 4.320 0.000 0.000 0.199 93 K C 0.038 176.192 176.600 -0.744 0.000 1.044 93 K CA 1.029 57.020 56.287 -0.494 0.000 0.941 93 K CB 0.049 32.233 32.500 -0.527 0.000 0.759 93 K HN 0.357 nan 8.250 nan 0.000 0.472 94 H N -1.826 117.084 119.070 -0.267 0.000 2.825 94 H HA 0.211 4.767 4.556 -0.000 0.000 0.226 94 H C 0.016 175.123 175.328 -0.369 0.000 1.414 94 H CA 0.058 55.849 56.048 -0.429 0.000 1.198 94 H CB 1.179 30.566 29.762 -0.626 0.000 2.013 94 H HN 0.128 nan 8.280 nan 0.000 0.530 95 A N 0.945 123.638 122.820 -0.212 0.000 2.044 95 A HA -0.054 4.266 4.320 0.000 0.000 0.213 95 A C 2.117 179.600 177.584 -0.167 0.000 1.169 95 A CA 0.394 52.325 52.037 -0.177 0.000 0.724 95 A CB 0.215 19.120 19.000 -0.159 0.000 0.840 95 A HN 0.372 nan 8.150 nan 0.000 0.463 96 E N 1.118 121.213 120.200 -0.174 0.000 2.409 96 E HA -0.170 4.180 4.350 0.000 0.000 0.198 96 E C 1.112 177.631 176.600 -0.134 0.000 1.024 96 E CA 1.254 57.572 56.400 -0.137 0.000 0.861 96 E CB -0.213 29.409 29.700 -0.130 0.000 0.788 96 E HN 0.616 nan 8.360 nan 0.000 0.521 97 K N 0.022 120.290 120.400 -0.220 0.000 2.348 97 K HA 0.111 4.432 4.320 0.000 0.000 0.194 97 K C -0.156 176.447 176.600 0.005 0.000 1.052 97 K CA 0.462 56.612 56.287 -0.228 0.000 1.004 97 K CB 0.267 32.265 32.500 -0.837 0.000 0.873 97 K HN 0.055 nan 8.250 nan 0.000 0.523 98 N N -0.116 118.552 118.700 -0.053 0.000 2.783 98 N HA -0.136 4.604 4.740 0.000 0.000 0.247 98 N C -1.482 174.118 175.510 0.150 0.000 1.089 98 N CA 0.129 53.134 53.050 -0.076 0.000 0.690 98 N CB -0.894 37.627 38.487 0.056 0.000 0.991 98 N HN 0.204 nan 8.380 nan 0.000 0.552 99 W N 1.020 122.273 121.300 -0.079 0.000 2.419 99 W HA 0.398 5.058 4.660 0.000 0.000 0.312 99 W C 0.337 176.868 176.519 0.020 0.000 1.323 99 W CA -0.285 57.086 57.345 0.043 0.000 1.293 99 W CB -0.578 28.917 29.460 0.058 0.000 1.324 99 W HN 0.026 nan 8.180 nan 0.000 0.512 100 F N 1.497 121.660 119.950 0.356 0.000 2.470 100 F HA 0.403 4.930 4.527 0.000 0.000 0.329 100 F C 0.454 176.423 175.800 0.281 0.000 1.072 100 F CA -1.261 56.931 58.000 0.319 0.000 0.989 100 F CB 0.771 39.930 39.000 0.265 0.000 1.193 100 F HN -0.261 nan 8.300 nan 0.000 0.481 101 V N 2.219 122.419 119.914 0.476 0.000 2.540 101 V HA 0.459 4.579 4.120 0.000 0.000 0.297 101 V C 0.483 176.832 176.094 0.424 0.000 1.024 101 V CA 0.256 62.705 62.300 0.248 0.000 1.105 101 V CB -0.104 31.650 31.823 -0.115 0.000 0.938 101 V HN 0.894 nan 8.190 nan 0.000 0.482 102 G N 4.364 113.360 108.800 0.326 0.000 2.698 102 G HA2 0.704 4.664 3.960 0.000 0.000 0.293 102 G HA3 0.704 4.664 3.960 0.000 0.000 0.293 102 G C -1.682 173.338 174.900 0.200 0.000 1.437 102 G CA -0.813 44.475 45.100 0.313 0.000 0.852 102 G HN 0.570 nan 8.290 nan 0.000 0.499 103 L N 0.569 121.858 121.223 0.109 0.000 2.381 103 L HA 0.522 4.862 4.340 0.000 0.000 0.268 103 L C 0.354 177.182 176.870 -0.072 0.000 0.997 103 L CA -1.051 53.792 54.840 0.005 0.000 0.818 103 L CB 2.496 44.548 42.059 -0.013 0.000 1.310 103 L HN 0.401 nan 8.230 nan 0.000 0.416 104 K N 1.060 121.405 120.400 -0.093 0.000 2.132 104 K HA 0.180 4.500 4.320 0.000 0.000 0.240 104 K C 0.700 177.227 176.600 -0.121 0.000 1.036 104 K CA -0.550 55.679 56.287 -0.096 0.000 0.888 104 K CB 0.815 33.265 32.500 -0.084 0.000 1.071 104 K HN 0.474 nan 8.250 nan 0.000 0.502 105 K N 1.196 121.548 120.400 -0.080 0.000 2.209 105 K HA -0.139 4.181 4.320 0.000 0.000 0.204 105 K C 1.290 177.886 176.600 -0.007 0.000 1.048 105 K CA 1.349 57.615 56.287 -0.035 0.000 0.940 105 K CB -0.206 32.279 32.500 -0.025 0.000 0.729 105 K HN 0.561 nan 8.250 nan 0.000 0.451 106 N N 0.164 118.821 118.700 -0.072 0.000 2.521 106 N HA -0.047 4.693 4.740 0.000 0.000 0.188 106 N C 1.035 176.386 175.510 -0.266 0.000 1.146 106 N CA 1.073 54.077 53.050 -0.077 0.000 0.893 106 N CB 0.126 38.584 38.487 -0.047 0.000 0.975 106 N HN 0.253 nan 8.380 nan 0.000 0.451 107 G N -1.225 107.230 108.800 -0.575 0.000 2.179 107 G HA2 -0.290 3.671 3.960 0.000 0.000 0.260 107 G HA3 -0.290 3.671 3.960 0.000 0.000 0.260 107 G C 0.014 174.694 174.900 -0.367 0.000 0.977 107 G CA 0.365 44.900 45.100 -0.941 0.000 0.641 107 G HN 0.486 nan 8.290 nan 0.000 0.533 108 S N -0.103 115.471 115.700 -0.210 0.000 2.593 108 S HA 0.456 4.926 4.470 0.000 0.000 0.269 108 S C 1.284 175.837 174.600 -0.079 0.000 1.334 108 S CA 0.128 58.263 58.200 -0.108 0.000 1.015 108 S CB 0.674 63.828 63.200 -0.077 0.000 0.912 108 S HN 1.349 nan 8.310 nan 0.000 0.541 109 C N 2.155 121.432 119.300 -0.037 0.000 2.536 109 C HA 0.615 5.075 4.460 0.000 0.000 0.396 109 C C 0.117 175.097 174.990 -0.017 0.000 1.279 109 C CA -1.131 57.882 59.018 -0.009 0.000 2.148 109 C CB -0.658 27.090 27.740 0.014 0.000 2.584 109 C HN 0.820 nan 8.230 nan 0.000 0.579 110 K N 2.509 122.907 120.400 -0.003 0.000 2.211 110 K HA 0.372 4.692 4.320 0.000 0.000 0.275 110 K C 0.229 176.810 176.600 -0.032 0.000 1.024 110 K CA -0.264 56.011 56.287 -0.019 0.000 0.887 110 K CB 0.605 33.104 32.500 -0.002 0.000 1.084 110 K HN 0.809 nan 8.250 nan 0.000 0.463 111 R N 1.655 122.103 120.500 -0.087 0.000 2.641 111 R HA 0.038 4.378 4.340 0.000 0.000 0.269 111 R C 1.424 177.561 176.300 -0.272 0.000 1.074 111 R CA 0.142 56.136 56.100 -0.177 0.000 1.133 111 R CB 0.377 30.544 30.300 -0.221 0.000 1.029 111 R HN 0.917 nan 8.270 nan 0.000 0.488 112 G N 2.463 110.963 108.800 -0.500 0.000 2.442 112 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 112 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 112 G C -1.037 173.405 174.900 -0.764 0.000 1.141 112 G CA 0.463 45.199 45.100 -0.608 0.000 0.763 112 G HN 0.475 nan 8.290 nan 0.000 0.554 113 P HA -0.057 nan 4.420 nan 0.000 0.218 113 P C 1.713 178.954 177.300 -0.099 0.000 1.149 113 P CA 0.721 63.591 63.100 -0.385 0.000 0.817 113 P CB 0.075 31.600 31.700 -0.290 0.000 0.785 114 R N -0.269 120.161 120.500 -0.116 0.000 2.323 114 R HA 0.071 4.411 4.340 0.000 0.000 0.198 114 R C 0.797 177.117 176.300 0.034 0.000 0.988 114 R CA 0.640 56.722 56.100 -0.031 0.000 1.041 114 R CB -1.186 29.084 30.300 -0.051 0.000 0.926 114 R HN 0.338 nan 8.270 nan 0.000 0.476 115 T N -1.984 112.628 114.554 0.097 0.000 2.929 115 T HA 0.393 4.743 4.350 0.000 0.000 0.284 115 T C -0.292 174.607 174.700 0.332 0.000 1.014 115 T CA -0.572 61.645 62.100 0.195 0.000 1.051 115 T CB 2.493 71.551 68.868 0.317 0.000 1.028 115 T HN 0.194 nan 8.240 nan 0.000 0.485 116 H N 0.697 119.825 119.070 0.098 0.000 3.064 116 H HA 0.212 4.768 4.556 0.000 0.000 0.352 116 H C -1.624 173.675 175.328 -0.048 0.000 1.260 116 H CA -0.682 55.455 56.048 0.147 0.000 1.160 116 H CB 1.673 31.500 29.762 0.107 0.000 1.879 116 H HN 0.732 nan 8.280 nan 0.000 0.544 117 Y N 1.741 121.736 120.300 -0.508 0.000 2.712 117 Y HA 0.192 4.742 4.550 0.000 0.000 0.333 117 Y C 1.402 177.198 175.900 -0.173 0.000 1.225 117 Y CA 2.404 60.259 58.100 -0.408 0.000 1.499 117 Y CB 0.099 38.407 38.460 -0.252 0.000 1.288 117 Y HN 0.952 nan 8.280 nan 0.000 0.575 118 G N 3.369 111.749 108.800 -0.701 0.000 2.194 118 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 118 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 118 G C 0.155 174.881 174.900 -0.290 0.000 0.987 118 G CA 0.053 44.868 45.100 -0.476 0.000 0.635 118 G HN 0.624 nan 8.290 nan 0.000 0.520 119 Q N 0.089 119.737 119.800 -0.254 0.000 2.340 119 Q HA 0.469 4.809 4.340 0.000 0.000 0.249 119 Q C 1.188 177.038 176.000 -0.250 0.000 0.957 119 Q CA -0.093 55.592 55.803 -0.196 0.000 0.882 119 Q CB 0.814 29.462 28.738 -0.151 0.000 1.235 119 Q HN 0.330 nan 8.270 nan 0.000 0.439 120 K N 1.081 121.349 120.400 -0.221 0.000 2.366 120 K HA -0.053 4.267 4.320 0.000 0.000 0.198 120 K C 1.716 178.154 176.600 -0.270 0.000 1.044 120 K CA 0.713 56.847 56.287 -0.256 0.000 0.973 120 K CB 0.077 32.441 32.500 -0.225 0.000 0.767 120 K HN 0.655 nan 8.250 nan 0.000 0.475 121 A N 1.989 124.680 122.820 -0.215 0.000 1.986 121 A HA -0.157 4.163 4.320 0.000 0.000 0.220 121 A C 1.950 179.409 177.584 -0.209 0.000 1.171 121 A CA 1.422 53.345 52.037 -0.189 0.000 0.640 121 A CB -0.674 18.263 19.000 -0.105 0.000 0.811 121 A HN 0.502 nan 8.150 nan 0.000 0.451 122 I N -3.481 116.974 120.570 -0.192 0.000 3.904 122 I HA 0.402 4.573 4.170 0.000 0.000 0.333 122 I C -0.564 175.562 176.117 0.014 0.000 1.361 122 I CA -0.263 61.027 61.300 -0.016 0.000 1.116 122 I CB 0.026 37.883 38.000 -0.237 0.000 1.028 122 I HN -0.018 nan 8.210 nan 0.000 0.398 123 L N 2.072 123.124 121.223 -0.284 0.000 2.280 123 L HA 0.529 4.869 4.340 0.000 0.000 0.287 123 L C -1.272 175.510 176.870 -0.146 0.000 1.023 123 L CA -0.430 54.354 54.840 -0.093 0.000 0.819 123 L CB 1.269 43.209 42.059 -0.197 0.000 1.212 123 L HN 0.007 nan 8.230 nan 0.000 0.420 124 F N 3.788 123.967 119.950 0.383 0.000 2.518 124 F HA 0.401 4.928 4.527 -0.000 0.000 0.323 124 F C -0.262 175.674 175.800 0.226 0.000 1.129 124 F CA -0.714 57.488 58.000 0.336 0.000 0.920 124 F CB 1.833 41.025 39.000 0.320 0.000 1.160 124 F HN 0.194 nan 8.300 nan 0.000 0.440 125 L N 7.134 128.448 121.223 0.151 0.000 2.261 125 L HA 0.567 4.907 4.340 0.000 0.000 0.289 125 L C -2.427 174.507 176.870 0.106 0.000 1.059 125 L CA -2.315 52.401 54.840 -0.206 0.000 0.816 125 L CB 0.463 42.166 42.059 -0.593 0.000 1.191 125 L HN 0.206 nan 8.230 nan 0.000 0.431 126 P HA 0.195 nan 4.420 nan 0.000 0.281 126 P C -1.322 176.025 177.300 0.078 0.000 1.252 126 P CA -0.308 62.874 63.100 0.136 0.000 0.778 126 P CB 1.018 32.801 31.700 0.138 0.000 0.895 127 L N 6.023 127.299 121.223 0.088 0.000 2.356 127 L HA 0.446 4.786 4.340 0.000 0.000 0.277 127 L C -2.428 174.457 176.870 0.023 0.000 0.996 127 L CA -2.619 52.248 54.840 0.045 0.000 0.822 127 L CB 1.521 43.618 42.059 0.064 0.000 1.256 127 L HN 0.156 nan 8.230 nan 0.000 0.413 128 P HA 0.089 nan 4.420 nan 0.000 0.280 128 P C -0.093 177.194 177.300 -0.022 0.000 1.300 128 P CA -0.257 62.841 63.100 -0.002 0.000 0.785 128 P CB 0.890 32.590 31.700 0.000 0.000 0.874 129 V N 4.604 124.497 119.914 -0.034 0.000 2.425 129 V HA 0.200 4.320 4.120 0.000 0.000 0.276 129 V C 0.011 176.076 176.094 -0.049 0.000 1.017 129 V CA 1.330 63.595 62.300 -0.058 0.000 1.062 129 V CB -1.373 30.402 31.823 -0.080 0.000 0.997 129 V HN 0.798 nan 8.190 nan 0.000 0.476 130 S N 0.000 115.670 115.700 -0.049 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 130 S CB 0.000 63.175 63.200 -0.043 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517