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 3enc_1_B DATA FIRST_RESID 2 DATA SEQUENCE KAKRVQAKIE XEFPSEDVAK VVYEAVLYEH LSVPYRRSEI DFKLEGKKII DATA SEQUENCE LDIKATDSSA LRGTVNSYLR WIKAAIDVI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 3 A N 1.407 124.221 122.820 -0.009 0.000 2.341 3 A HA 0.363 4.683 4.320 -0.001 0.000 0.326 3 A C 0.715 178.293 177.584 -0.011 0.000 1.402 3 A CA -0.424 51.608 52.037 -0.010 0.000 0.957 3 A CB 0.727 19.720 19.000 -0.011 0.000 1.151 3 A HN 0.181 nan 8.150 nan 0.000 0.533 4 K N 1.360 121.755 120.400 -0.010 0.000 1.965 4 K HA -0.060 4.260 4.320 -0.001 0.000 0.214 4 K C 1.135 177.728 176.600 -0.011 0.000 1.046 4 K CA 1.721 58.002 56.287 -0.010 0.000 0.944 4 K CB -0.032 32.463 32.500 -0.008 0.000 0.726 4 K HN 0.821 nan 8.250 nan 0.000 0.441 5 R N -0.064 120.429 120.500 -0.012 0.000 2.686 5 R HA 0.477 4.816 4.340 -0.001 0.000 0.283 5 R C -1.389 174.902 176.300 -0.015 0.000 0.978 5 R CA -0.784 55.307 56.100 -0.014 0.000 0.897 5 R CB 1.412 31.705 30.300 -0.012 0.000 1.192 5 R HN -0.045 nan 8.270 nan 0.000 0.457 6 V N 0.419 120.322 119.914 -0.019 0.000 2.623 6 V HA 0.551 4.671 4.120 -0.001 0.000 0.304 6 V C -1.070 175.009 176.094 -0.025 0.000 1.054 6 V CA -0.763 61.524 62.300 -0.021 0.000 0.882 6 V CB 1.788 33.597 31.823 -0.023 0.000 1.002 6 V HN 0.936 nan 8.190 nan 0.000 0.424 7 Q N 3.957 123.744 119.800 -0.021 0.000 2.331 7 Q HA 0.863 5.203 4.340 -0.001 0.000 0.272 7 Q C -1.032 174.957 176.000 -0.019 0.000 1.062 7 Q CA -0.651 55.139 55.803 -0.022 0.000 0.806 7 Q CB 2.482 31.211 28.738 -0.015 0.000 1.312 7 Q HN 1.527 nan 8.270 nan 0.000 0.431 8 A N 2.589 125.396 122.820 -0.022 0.000 2.357 8 A HA 0.556 4.875 4.320 -0.001 0.000 0.295 8 A C -0.918 176.662 177.584 -0.006 0.000 1.121 8 A CA -0.761 51.267 52.037 -0.015 0.000 0.742 8 A CB 1.132 20.119 19.000 -0.023 0.000 1.181 8 A HN 0.680 nan 8.150 nan 0.000 0.454 9 K N 2.666 123.069 120.400 0.005 0.000 2.211 9 K HA 0.634 4.953 4.320 -0.001 0.000 0.275 9 K C -1.304 175.312 176.600 0.027 0.000 1.024 9 K CA -0.381 55.917 56.287 0.018 0.000 0.887 9 K CB 0.542 33.053 32.500 0.018 0.000 1.084 9 K HN 0.552 nan 8.250 nan 0.000 0.463 10 I N 2.874 123.472 120.570 0.046 0.000 2.646 10 I HA 0.353 4.522 4.170 -0.001 0.000 0.299 10 I C -0.316 175.847 176.117 0.077 0.000 1.036 10 I CA -0.351 60.983 61.300 0.058 0.000 1.074 10 I CB 2.125 40.168 38.000 0.071 0.000 1.258 10 I HN 0.698 nan 8.210 nan 0.000 0.430 14 F N 2.811 122.771 119.950 0.017 0.000 2.611 14 F HA 0.537 5.063 4.527 -0.001 0.000 0.324 14 F C -1.329 174.479 175.800 0.014 0.000 1.061 14 F CA -1.465 56.547 58.000 0.021 0.000 0.954 14 F CB 1.133 40.149 39.000 0.027 0.000 1.301 14 F HN 0.464 nan 8.300 nan 0.000 0.482 15 P HA -0.170 nan 4.420 nan 0.000 0.203 15 P C -0.215 177.160 177.300 0.125 0.000 1.002 15 P CA 0.993 64.184 63.100 0.152 0.000 0.964 15 P CB -0.080 31.716 31.700 0.159 0.000 0.727 16 S N -1.082 114.684 115.700 0.109 0.000 2.508 16 S HA 0.093 4.563 4.470 -0.001 0.000 0.284 16 S C 0.799 175.425 174.600 0.043 0.000 1.192 16 S CA -0.464 57.771 58.200 0.058 0.000 1.070 16 S CB 0.177 63.397 63.200 0.033 0.000 1.004 16 S HN 0.073 nan 8.310 nan 0.000 0.493 17 E N 1.907 122.122 120.200 0.025 0.000 2.501 17 E HA -0.103 4.247 4.350 -0.001 0.000 0.203 17 E C -0.017 176.568 176.600 -0.025 0.000 1.072 17 E CA 0.657 57.058 56.400 0.001 0.000 0.885 17 E CB 0.122 29.819 29.700 -0.005 0.000 0.813 17 E HN 0.553 nan 8.360 nan 0.000 0.556 18 D N -1.182 119.206 120.400 -0.021 0.000 2.514 18 D HA 0.026 4.665 4.640 -0.001 0.000 0.225 18 D C 1.363 177.637 176.300 -0.044 0.000 1.159 18 D CA 0.108 54.089 54.000 -0.031 0.000 0.823 18 D CB 0.856 41.645 40.800 -0.017 0.000 1.097 18 D HN 0.003 nan 8.370 nan 0.000 0.519 19 V N 1.214 121.100 119.914 -0.046 0.000 2.878 19 V HA 0.030 4.150 4.120 -0.001 0.000 0.250 19 V C 2.394 178.348 176.094 -0.232 0.000 1.075 19 V CA 1.449 63.704 62.300 -0.076 0.000 1.096 19 V CB 0.162 31.986 31.823 0.002 0.000 0.724 19 V HN 0.153 nan 8.190 nan 0.000 0.467 20 A N -0.508 122.146 122.820 -0.277 0.000 2.016 20 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 20 A C 2.196 179.636 177.584 -0.240 0.000 1.162 20 A CA 0.945 52.696 52.037 -0.476 0.000 0.662 20 A CB -0.236 18.600 19.000 -0.273 0.000 0.812 20 A HN 0.364 nan 8.150 nan 0.000 0.450 21 K N -0.035 120.285 120.400 -0.133 0.000 2.209 21 K HA -0.054 4.266 4.320 -0.001 0.000 0.204 21 K C 1.866 178.462 176.600 -0.006 0.000 1.048 21 K CA 1.189 57.442 56.287 -0.056 0.000 0.940 21 K CB -0.436 32.038 32.500 -0.044 0.000 0.729 21 K HN 0.375 nan 8.250 nan 0.000 0.451 22 V N 0.850 120.731 119.914 -0.056 0.000 2.379 22 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 22 V C 2.435 178.514 176.094 -0.025 0.000 1.044 22 V CA 1.112 63.389 62.300 -0.039 0.000 1.036 22 V CB -0.236 31.552 31.823 -0.057 0.000 0.664 22 V HN -0.020 nan 8.190 nan 0.000 0.453 23 V N -0.896 118.969 119.914 -0.080 0.000 2.261 23 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 23 V C 2.201 178.378 176.094 0.137 0.000 1.047 23 V CA 2.510 64.797 62.300 -0.022 0.000 1.015 23 V CB -0.704 31.018 31.823 -0.168 0.000 0.642 23 V HN 0.637 nan 8.190 nan 0.000 0.446 24 Y N 1.471 121.757 120.300 -0.023 0.000 1.997 24 Y HA -0.378 4.172 4.550 -0.001 0.000 0.265 24 Y C 2.583 178.566 175.900 0.137 0.000 1.193 24 Y CA 2.468 60.559 58.100 -0.015 0.000 1.106 24 Y CB -0.631 37.705 38.460 -0.206 0.000 0.940 24 Y HN 0.418 nan 8.280 nan 0.000 0.494 25 E N -0.295 119.961 120.200 0.094 0.000 2.130 25 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 25 E C 2.324 178.941 176.600 0.028 0.000 0.998 25 E CA 1.027 57.439 56.400 0.020 0.000 0.806 25 E CB -0.409 29.321 29.700 0.049 0.000 0.738 25 E HN 0.600 nan 8.360 nan 0.000 0.459 26 A N 0.991 123.827 122.820 0.026 0.000 1.841 26 A HA -0.119 4.201 4.320 -0.001 0.000 0.214 26 A C 2.559 180.142 177.584 -0.002 0.000 1.195 26 A CA 1.193 53.220 52.037 -0.018 0.000 0.611 26 A CB -0.758 18.221 19.000 -0.036 0.000 0.835 26 A HN 0.101 nan 8.150 nan 0.000 0.443 27 V N 0.427 120.386 119.914 0.074 0.000 2.233 27 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 27 V C 2.499 178.625 176.094 0.054 0.000 1.050 27 V CA 1.817 64.148 62.300 0.052 0.000 1.010 27 V CB -0.912 31.017 31.823 0.177 0.000 0.637 27 V HN 0.579 nan 8.190 nan 0.000 0.444 28 L N -0.670 120.715 121.223 0.270 0.000 2.034 28 L HA -0.301 4.038 4.340 -0.001 0.000 0.217 28 L C 2.436 179.334 176.870 0.046 0.000 1.077 28 L CA 2.765 57.726 54.840 0.201 0.000 0.769 28 L CB -0.973 40.978 42.059 -0.179 0.000 0.890 28 L HN 0.506 nan 8.230 nan 0.000 0.435 29 Y N 0.950 121.185 120.300 -0.108 0.000 2.081 29 Y HA -0.283 4.266 4.550 -0.001 0.000 0.280 29 Y C 2.674 178.418 175.900 -0.260 0.000 1.163 29 Y CA 2.205 60.209 58.100 -0.159 0.000 1.135 29 Y CB -0.013 38.349 38.460 -0.163 0.000 0.970 29 Y HN 0.265 nan 8.280 nan 0.000 0.498 30 E N -0.998 119.058 120.200 -0.239 0.000 2.150 30 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 30 E C 1.967 178.160 176.600 -0.678 0.000 0.985 30 E CA 1.506 57.432 56.400 -0.790 0.000 0.814 30 E CB -0.593 28.148 29.700 -1.599 0.000 0.752 30 E HN 0.671 nan 8.360 nan 0.000 0.466 31 H N -0.021 118.882 119.070 -0.279 0.000 2.524 31 H HA 0.070 4.626 4.556 -0.001 0.000 0.282 31 H C 1.572 176.951 175.328 0.085 0.000 1.016 31 H CA 0.928 57.052 56.048 0.127 0.000 1.270 31 H CB 0.011 29.887 29.762 0.191 0.000 1.394 31 H HN 0.040 nan 8.280 nan 0.000 0.568 32 L N -0.459 120.587 121.223 -0.295 0.000 2.781 32 L HA 0.136 4.476 4.340 -0.001 0.000 0.245 32 L C 1.248 177.905 176.870 -0.355 0.000 1.118 32 L CA 0.668 55.290 54.840 -0.364 0.000 0.918 32 L CB 0.289 42.169 42.059 -0.299 0.000 1.246 32 L HN 0.255 nan 8.230 nan 0.000 0.526 33 S N 0.183 115.631 115.700 -0.419 0.000 2.763 33 S HA 0.141 4.611 4.470 -0.001 0.000 0.237 33 S C 0.479 174.985 174.600 -0.157 0.000 0.966 33 S CA -0.226 57.762 58.200 -0.355 0.000 1.017 33 S CB -0.378 62.577 63.200 -0.408 0.000 0.780 33 S HN 0.146 nan 8.310 nan 0.000 0.476 34 V N -2.761 117.095 119.914 -0.097 0.000 2.703 34 V HA 0.489 4.609 4.120 -0.001 0.000 0.290 34 V C -3.279 172.843 176.094 0.048 0.000 1.035 34 V CA -2.191 60.128 62.300 0.031 0.000 1.185 34 V CB -0.170 31.766 31.823 0.187 0.000 1.178 34 V HN -0.014 nan 8.190 nan 0.000 0.562 35 P HA 0.245 nan 4.420 nan 0.000 0.271 35 P C 0.030 177.481 177.300 0.253 0.000 1.238 35 P CA 0.615 63.770 63.100 0.092 0.000 0.794 35 P CB 0.042 31.797 31.700 0.092 0.000 0.959 36 Y N -3.445 116.859 120.300 0.007 0.000 4.569 36 Y HA -0.273 4.277 4.550 -0.000 0.000 0.237 36 Y C 0.327 176.252 175.900 0.042 0.000 1.090 36 Y CA 0.039 58.151 58.100 0.021 0.000 2.052 36 Y CB -1.527 36.945 38.460 0.019 0.000 1.621 36 Y HN 0.338 nan 8.280 nan 0.000 0.682 37 R N 1.111 121.709 120.500 0.163 0.000 2.351 37 R HA 0.475 4.815 4.340 -0.001 0.000 0.318 37 R C -0.392 175.974 176.300 0.111 0.000 1.055 37 R CA -0.164 56.042 56.100 0.177 0.000 0.968 37 R CB 0.291 30.746 30.300 0.259 0.000 0.974 37 R HN 0.184 nan 8.270 nan 0.000 0.439 38 R N 1.670 122.217 120.500 0.079 0.000 2.540 38 R HA 0.332 4.672 4.340 -0.001 0.000 0.287 38 R C 0.326 176.597 176.300 -0.049 0.000 0.980 38 R CA -0.332 55.777 56.100 0.015 0.000 0.966 38 R CB 1.652 31.964 30.300 0.020 0.000 1.106 38 R HN 0.896 nan 8.270 nan 0.000 0.480 39 S N 1.499 117.145 115.700 -0.089 0.000 2.338 39 S HA 0.067 4.536 4.470 -0.001 0.000 0.197 39 S C 0.021 174.591 174.600 -0.049 0.000 0.990 39 S CA -0.092 58.074 58.200 -0.056 0.000 0.920 39 S CB -0.040 63.124 63.200 -0.059 0.000 0.903 39 S HN 0.610 nan 8.310 nan 0.000 0.542 40 E N 0.605 120.760 120.200 -0.074 0.000 2.224 40 E HA 0.664 5.013 4.350 -0.001 0.000 0.265 40 E C -1.644 174.898 176.600 -0.098 0.000 0.878 40 E CA -0.310 56.059 56.400 -0.052 0.000 0.759 40 E CB 2.085 31.765 29.700 -0.034 0.000 1.164 40 E HN 0.365 nan 8.360 nan 0.000 0.414 41 I N 1.838 122.363 120.570 -0.075 0.000 2.500 41 I HA 0.195 4.364 4.170 -0.001 0.000 0.286 41 I C -1.062 175.035 176.117 -0.033 0.000 1.063 41 I CA -0.682 60.518 61.300 -0.166 0.000 1.062 41 I CB 1.912 39.636 38.000 -0.460 0.000 1.223 41 I HN 0.401 nan 8.210 nan 0.000 0.435 42 D N 5.927 126.340 120.400 0.021 0.000 2.454 42 D HA 0.287 4.926 4.640 -0.001 0.000 0.225 42 D C -1.292 175.146 176.300 0.229 0.000 1.081 42 D CA -0.216 53.856 54.000 0.119 0.000 0.864 42 D CB 0.672 41.527 40.800 0.090 0.000 1.040 42 D HN 0.141 nan 8.370 nan 0.000 0.517 43 F N 4.608 124.607 119.950 0.082 0.000 2.371 43 F HA 0.346 4.872 4.527 -0.001 0.000 0.363 43 F C -0.240 175.759 175.800 0.333 0.000 1.122 43 F CA -1.054 57.053 58.000 0.180 0.000 1.129 43 F CB 0.553 39.640 39.000 0.145 0.000 1.173 43 F HN 0.265 nan 8.300 nan 0.000 0.489 44 K N 7.013 127.494 120.400 0.134 0.000 2.640 44 K HA 0.399 4.719 4.320 -0.001 0.000 0.245 44 K C -1.543 174.842 176.600 -0.359 0.000 0.962 44 K CA -0.857 55.396 56.287 -0.057 0.000 0.896 44 K CB 1.874 34.371 32.500 -0.004 0.000 1.147 44 K HN 0.681 nan 8.250 nan 0.000 0.445 45 L N 3.122 123.743 121.223 -1.003 0.000 2.361 45 L HA 0.221 4.560 4.340 -0.001 0.000 0.278 45 L C -0.872 175.687 176.870 -0.517 0.000 1.113 45 L CA 0.449 54.748 54.840 -0.901 0.000 0.849 45 L CB 0.353 41.557 42.059 -1.426 0.000 1.155 45 L HN 0.603 nan 8.230 nan 0.000 0.452 46 E N 5.319 125.352 120.200 -0.279 0.000 2.502 46 E HA 0.502 4.852 4.350 -0.001 0.000 0.261 46 E C 0.198 176.735 176.600 -0.106 0.000 0.974 46 E CA 0.151 56.448 56.400 -0.171 0.000 0.795 46 E CB 1.253 30.884 29.700 -0.116 0.000 1.385 46 E HN 0.951 nan 8.360 nan 0.000 0.400 47 G N 4.030 112.770 108.800 -0.099 0.000 2.601 47 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.224 47 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.224 47 G C 0.521 175.404 174.900 -0.029 0.000 1.171 47 G CA 0.119 45.189 45.100 -0.051 0.000 1.009 47 G HN 0.351 nan 8.290 nan 0.000 0.589 48 K N 0.995 121.404 120.400 0.014 0.000 2.361 48 K HA 0.250 4.569 4.320 -0.001 0.000 0.194 48 K C 0.742 177.419 176.600 0.128 0.000 1.032 48 K CA 0.487 56.817 56.287 0.070 0.000 1.048 48 K CB 0.412 32.958 32.500 0.076 0.000 0.842 48 K HN 0.550 nan 8.250 nan 0.000 0.526 49 K N 1.615 122.057 120.400 0.071 0.000 2.174 49 K HA 0.426 4.746 4.320 -0.001 0.000 0.275 49 K C -0.134 176.505 176.600 0.065 0.000 1.015 49 K CA -0.431 55.907 56.287 0.084 0.000 0.933 49 K CB 1.375 33.899 32.500 0.040 0.000 1.025 49 K HN -0.010 nan 8.250 nan 0.000 0.463 50 I N 3.302 123.949 120.570 0.128 0.000 2.441 50 I HA 0.327 4.497 4.170 -0.001 0.000 0.295 50 I C -0.468 175.721 176.117 0.121 0.000 0.994 50 I CA -1.122 60.235 61.300 0.096 0.000 1.144 50 I CB 1.464 39.597 38.000 0.222 0.000 1.314 50 I HN 0.303 nan 8.210 nan 0.000 0.445 51 I N 6.752 127.377 120.570 0.091 0.000 2.405 51 I HA 0.247 4.417 4.170 -0.001 0.000 0.280 51 I C -0.539 175.695 176.117 0.196 0.000 1.027 51 I CA -0.711 60.658 61.300 0.115 0.000 1.161 51 I CB 1.149 39.184 38.000 0.059 0.000 1.300 51 I HN 0.370 nan 8.210 nan 0.000 0.463 52 L N 6.517 127.877 121.223 0.228 0.000 2.270 52 L HA 0.484 4.824 4.340 -0.001 0.000 0.286 52 L C -0.255 176.679 176.870 0.106 0.000 1.059 52 L CA 0.230 55.213 54.840 0.239 0.000 0.839 52 L CB 0.055 42.246 42.059 0.219 0.000 1.221 52 L HN 0.316 nan 8.230 nan 0.000 0.431 53 D N 5.883 126.336 120.400 0.088 0.000 2.256 53 D HA 0.414 5.053 4.640 -0.001 0.000 0.250 53 D C -0.357 175.933 176.300 -0.018 0.000 1.093 53 D CA 0.484 54.504 54.000 0.034 0.000 0.882 53 D CB 1.695 42.520 40.800 0.041 0.000 1.185 53 D HN 0.455 nan 8.370 nan 0.000 0.437 54 I N 2.336 122.883 120.570 -0.038 0.000 2.500 54 I HA 0.126 4.295 4.170 -0.001 0.000 0.286 54 I C -0.218 175.863 176.117 -0.058 0.000 1.063 54 I CA -0.630 60.622 61.300 -0.080 0.000 1.062 54 I CB 1.691 39.628 38.000 -0.106 0.000 1.223 54 I HN -0.154 nan 8.210 nan 0.000 0.435 55 K N 5.310 125.676 120.400 -0.057 0.000 2.323 55 K HA 0.879 5.199 4.320 -0.001 0.000 0.259 55 K C -1.298 175.272 176.600 -0.051 0.000 0.947 55 K CA -0.347 55.915 56.287 -0.042 0.000 0.819 55 K CB 2.169 34.653 32.500 -0.027 0.000 1.109 55 K HN 0.701 nan 8.250 nan 0.000 0.429 56 A N 1.603 124.396 122.820 -0.045 0.000 2.479 56 A HA 0.443 4.763 4.320 -0.001 0.000 0.296 56 A C 0.893 178.457 177.584 -0.033 0.000 1.121 56 A CA -0.217 51.793 52.037 -0.046 0.000 0.743 56 A CB 0.912 19.878 19.000 -0.056 0.000 1.323 56 A HN 0.734 nan 8.150 nan 0.000 0.415 57 T N -1.717 112.818 114.554 -0.031 0.000 2.857 57 T HA 0.134 4.483 4.350 -0.001 0.000 0.266 57 T C 0.385 175.072 174.700 -0.021 0.000 1.048 57 T CA 1.693 63.779 62.100 -0.023 0.000 1.139 57 T CB -0.405 68.451 68.868 -0.021 0.000 0.874 57 T HN 0.971 nan 8.240 nan 0.000 0.455 58 D N -0.236 120.149 120.400 -0.024 0.000 2.643 58 D HA 0.264 4.903 4.640 -0.001 0.000 0.283 58 D C 1.202 177.486 176.300 -0.025 0.000 1.242 58 D CA 0.038 54.025 54.000 -0.022 0.000 0.863 58 D CB 1.164 41.954 40.800 -0.017 0.000 1.382 58 D HN 0.078 nan 8.370 nan 0.000 0.444 59 S N 0.477 116.164 115.700 -0.022 0.000 2.381 59 S HA -0.271 4.199 4.470 -0.001 0.000 0.230 59 S C 1.717 176.301 174.600 -0.027 0.000 1.052 59 S CA 2.422 60.608 58.200 -0.023 0.000 1.068 59 S CB -0.849 62.341 63.200 -0.018 0.000 0.918 59 S HN 0.456 nan 8.310 nan 0.000 0.448 60 S N 2.121 117.807 115.700 -0.024 0.000 2.356 60 S HA 0.077 4.546 4.470 -0.001 0.000 0.223 60 S C 2.419 176.999 174.600 -0.034 0.000 1.032 60 S CA 1.150 59.335 58.200 -0.026 0.000 1.005 60 S CB -1.138 62.050 63.200 -0.020 0.000 0.867 60 S HN 0.870 nan 8.310 nan 0.000 0.449 61 A N 1.733 124.533 122.820 -0.034 0.000 1.859 61 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 61 A C 2.133 179.681 177.584 -0.060 0.000 1.198 61 A CA 1.599 53.609 52.037 -0.044 0.000 0.629 61 A CB -1.090 17.886 19.000 -0.040 0.000 0.830 61 A HN 0.458 nan 8.150 nan 0.000 0.446 62 L N -1.082 120.107 121.223 -0.056 0.000 2.051 62 L HA -0.272 4.068 4.340 -0.001 0.000 0.214 62 L C 2.866 179.695 176.870 -0.068 0.000 1.076 62 L CA 2.136 56.938 54.840 -0.064 0.000 0.758 62 L CB -0.308 41.723 42.059 -0.047 0.000 0.890 62 L HN 0.536 nan 8.230 nan 0.000 0.433 63 R N -0.685 119.783 120.500 -0.053 0.000 2.062 63 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 63 R C 2.052 178.317 176.300 -0.058 0.000 1.136 63 R CA 1.541 57.612 56.100 -0.048 0.000 0.948 63 R CB -0.471 29.808 30.300 -0.035 0.000 0.845 63 R HN 0.443 nan 8.270 nan 0.000 0.430 64 G N -1.572 107.192 108.800 -0.060 0.000 2.623 64 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 64 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 64 G C 1.120 175.964 174.900 -0.093 0.000 1.138 64 G CA 0.675 45.736 45.100 -0.065 0.000 0.794 64 G HN 0.348 nan 8.290 nan 0.000 0.535 65 T N -0.017 114.462 114.554 -0.124 0.000 3.252 65 T HA 0.279 4.629 4.350 -0.001 0.000 0.250 65 T C 1.704 176.260 174.700 -0.240 0.000 1.123 65 T CA 0.393 62.362 62.100 -0.219 0.000 1.006 65 T CB -0.041 68.674 68.868 -0.255 0.000 0.992 65 T HN 0.022 nan 8.240 nan 0.000 0.547 66 V N 0.611 120.446 119.914 -0.132 0.000 2.840 66 V HA 0.076 4.195 4.120 -0.001 0.000 0.234 66 V C 2.261 178.322 176.094 -0.055 0.000 1.159 66 V CA 0.318 62.568 62.300 -0.084 0.000 1.194 66 V CB -0.038 31.749 31.823 -0.059 0.000 0.971 66 V HN 0.364 nan 8.190 nan 0.000 0.494 67 N N 0.681 119.343 118.700 -0.063 0.000 2.023 67 N HA -0.242 4.498 4.740 -0.001 0.000 0.200 67 N C 2.008 177.444 175.510 -0.122 0.000 1.048 67 N CA 2.306 55.316 53.050 -0.067 0.000 0.872 67 N CB -0.740 37.711 38.487 -0.060 0.000 1.070 67 N HN 0.333 nan 8.380 nan 0.000 0.441 68 S N -0.572 115.014 115.700 -0.190 0.000 2.419 68 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 68 S C 1.694 175.842 174.600 -0.752 0.000 1.019 68 S CA 0.880 58.816 58.200 -0.439 0.000 0.982 68 S CB -0.179 62.745 63.200 -0.460 0.000 0.789 68 S HN 0.335 nan 8.310 nan 0.000 0.490 69 Y N 0.829 120.779 120.300 -0.583 0.000 2.347 69 Y HA 0.268 4.818 4.550 -0.000 0.000 0.294 69 Y C 1.969 177.788 175.900 -0.135 0.000 1.117 69 Y CA 0.332 58.180 58.100 -0.420 0.000 1.184 69 Y CB -0.265 37.994 38.460 -0.335 0.000 1.047 69 Y HN 0.171 nan 8.280 nan 0.000 0.546 70 L N -0.493 120.750 121.223 0.032 0.000 2.093 70 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 70 L C 2.151 179.064 176.870 0.071 0.000 1.085 70 L CA 1.323 56.201 54.840 0.062 0.000 0.755 70 L CB -0.370 41.712 42.059 0.039 0.000 0.904 70 L HN 0.136 nan 8.230 nan 0.000 0.435 71 R N -1.252 119.258 120.500 0.016 0.000 2.307 71 R HA -0.120 4.220 4.340 -0.001 0.000 0.199 71 R C 1.840 178.251 176.300 0.185 0.000 1.000 71 R CA 0.545 56.681 56.100 0.058 0.000 1.023 71 R CB 0.008 30.314 30.300 0.010 0.000 0.908 71 R HN 0.397 nan 8.270 nan 0.000 0.473 72 W N 0.600 121.882 121.300 -0.030 0.000 2.481 72 W HA 0.123 4.782 4.660 -0.000 0.000 0.293 72 W C 1.910 178.423 176.519 -0.010 0.000 1.201 72 W CA -0.276 57.031 57.345 -0.065 0.000 1.328 72 W CB -0.742 28.603 29.460 -0.193 0.000 1.112 72 W HN -0.060 nan 8.180 nan 0.000 0.546 73 I N 0.728 121.457 120.570 0.265 0.000 2.127 73 I HA -0.356 3.814 4.170 -0.001 0.000 0.241 73 I C 2.441 178.680 176.117 0.203 0.000 1.075 73 I CA 1.762 63.203 61.300 0.235 0.000 1.334 73 I CB -0.589 37.564 38.000 0.254 0.000 1.040 73 I HN -0.111 nan 8.210 nan 0.000 0.405 74 K N 1.019 121.524 120.400 0.175 0.000 2.442 74 K HA -0.151 4.169 4.320 -0.001 0.000 0.198 74 K C 1.797 178.471 176.600 0.122 0.000 1.044 74 K CA 1.105 57.476 56.287 0.141 0.000 0.948 74 K CB 0.084 32.649 32.500 0.108 0.000 0.762 74 K HN 0.351 nan 8.250 nan 0.000 0.472 75 A N 0.752 123.651 122.820 0.132 0.000 1.871 75 A HA 0.131 4.451 4.320 -0.001 0.000 0.211 75 A C 2.305 179.929 177.584 0.066 0.000 1.207 75 A CA 0.963 53.057 52.037 0.096 0.000 0.620 75 A CB -0.702 18.364 19.000 0.110 0.000 0.860 75 A HN 0.365 nan 8.150 nan 0.000 0.450 76 A N 0.524 123.386 122.820 0.071 0.000 1.903 76 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 76 A C 1.966 179.584 177.584 0.057 0.000 1.191 76 A CA 1.870 53.934 52.037 0.045 0.000 0.638 76 A CB -0.692 18.345 19.000 0.061 0.000 0.823 76 A HN 0.404 nan 8.150 nan 0.000 0.451 77 I N 0.574 121.207 120.570 0.105 0.000 2.236 77 I HA -0.226 3.943 4.170 -0.001 0.000 0.249 77 I C 1.153 177.321 176.117 0.084 0.000 1.102 77 I CA 1.716 63.092 61.300 0.127 0.000 1.365 77 I CB -1.309 36.799 38.000 0.181 0.000 1.051 77 I HN 0.322 nan 8.210 nan 0.000 0.420 78 D N 0.195 120.634 120.400 0.065 0.000 2.340 78 D HA 0.043 4.682 4.640 -0.001 0.000 0.220 78 D C 0.799 177.115 176.300 0.027 0.000 1.039 78 D CA 0.326 54.353 54.000 0.046 0.000 0.866 78 D CB 0.515 41.342 40.800 0.044 0.000 0.913 78 D HN 0.151 nan 8.370 nan 0.000 0.523 79 V N 1.991 121.916 119.914 0.019 0.000 2.622 79 V HA 0.332 4.452 4.120 -0.001 0.000 0.296 79 V C 0.371 176.466 176.094 0.002 0.000 1.174 79 V CA -0.108 62.193 62.300 0.001 0.000 1.391 79 V CB -0.087 31.726 31.823 -0.017 0.000 1.553 79 V HN -0.053 nan 8.190 nan 0.000 0.581 80 I N 0.000 120.578 120.570 0.013 0.000 2.984 80 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 80 I CA 0.000 61.308 61.300 0.014 0.000 1.566 80 I CB 0.000 38.016 38.000 0.027 0.000 1.214 80 I HN 0.000 nan 8.210 nan 0.000 0.494