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 1spb_1_P DATA FIRST_RESID 7 DATA SEQUENCE EKKYIVGFKQ TMSTMSAAKK KDVISEKGGK VQKQFKYVDA ASATLNEKAV DATA SEQUENCE KELKKDPSVA YVEEDHVAHA Y 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 7 E HA 0.000 nan 4.350 nan 0.000 0.000 7 E C 0.000 176.663 176.600 0.106 0.000 0.000 7 E CA 0.000 56.405 56.400 0.008 0.000 0.000 7 E CB 0.000 29.710 29.700 0.016 0.000 0.000 8 K N 1.031 121.475 120.400 0.073 0.000 2.308 8 K HA 0.239 4.550 4.320 -0.015 0.000 0.197 8 K C 0.275 176.984 176.600 0.182 0.000 1.049 8 K CA 0.243 56.628 56.287 0.164 0.000 0.991 8 K CB 0.534 33.088 32.500 0.090 0.000 0.836 8 K HN -0.021 nan 8.250 nan 0.000 0.500 9 K N 1.073 121.458 120.400 -0.024 0.000 2.285 9 K HA 0.258 4.568 4.320 -0.015 0.000 0.286 9 K C -0.968 175.475 176.600 -0.263 0.000 1.072 9 K CA -0.096 56.156 56.287 -0.058 0.000 0.913 9 K CB 0.637 33.104 32.500 -0.055 0.000 1.067 9 K HN -0.128 nan 8.250 nan 0.000 0.479 10 Y N 1.346 121.622 120.300 -0.040 0.000 2.609 10 Y HA 0.484 5.025 4.550 -0.015 0.000 0.342 10 Y C -0.318 175.565 175.900 -0.029 0.000 1.058 10 Y CA -1.117 56.956 58.100 -0.045 0.000 1.055 10 Y CB 1.624 40.053 38.460 -0.052 0.000 1.292 10 Y HN 0.292 nan 8.280 nan 0.000 0.476 11 I N 2.178 122.847 120.570 0.164 0.000 2.418 11 I HA 0.413 4.574 4.170 -0.015 0.000 0.287 11 I C -1.168 174.981 176.117 0.053 0.000 1.008 11 I CA -0.905 60.476 61.300 0.134 0.000 1.104 11 I CB 1.569 39.740 38.000 0.284 0.000 1.264 11 I HN 0.154 nan 8.210 nan 0.000 0.438 12 V N 5.250 125.070 119.914 -0.156 0.000 2.364 12 V HA 0.445 4.556 4.120 -0.015 0.000 0.272 12 V C 0.817 176.442 176.094 -0.782 0.000 1.036 12 V CA -0.443 61.569 62.300 -0.480 0.000 0.880 12 V CB 1.164 32.675 31.823 -0.520 0.000 0.991 12 V HN 0.898 nan 8.190 nan 0.000 0.460 13 G N 4.427 112.477 108.800 -1.249 0.000 2.339 13 G HA2 0.547 4.498 3.960 -0.015 0.000 0.287 13 G HA3 0.547 4.498 3.960 -0.015 0.000 0.287 13 G C -0.792 173.603 174.900 -0.841 0.000 1.163 13 G CA -0.227 43.940 45.100 -1.555 0.000 0.872 13 G HN 0.428 nan 8.290 nan 0.000 0.464 14 F N 0.690 120.482 119.950 -0.264 0.000 2.377 14 F HA 0.419 4.937 4.527 -0.015 0.000 0.328 14 F C 0.973 176.738 175.800 -0.057 0.000 1.094 14 F CA -0.570 57.354 58.000 -0.127 0.000 1.093 14 F CB 1.739 40.688 39.000 -0.085 0.000 1.214 14 F HN 0.159 nan 8.300 nan 0.000 0.518 15 K N 2.185 122.687 120.400 0.170 0.000 2.234 15 K HA 0.143 4.453 4.320 -0.015 0.000 0.282 15 K C 0.624 177.287 176.600 0.105 0.000 1.039 15 K CA -0.454 55.899 56.287 0.110 0.000 0.928 15 K CB 1.350 33.896 32.500 0.077 0.000 1.039 15 K HN 0.728 nan 8.250 nan 0.000 0.470 16 Q N 1.120 120.968 119.800 0.080 0.000 2.252 16 Q HA 0.011 4.342 4.340 -0.015 0.000 0.195 16 Q C 0.867 176.889 176.000 0.037 0.000 0.974 16 Q CA 0.732 56.566 55.803 0.052 0.000 0.846 16 Q CB -0.102 28.665 28.738 0.048 0.000 0.943 16 Q HN 0.398 nan 8.270 nan 0.000 0.516 17 T N 1.094 115.670 114.554 0.038 0.000 3.107 17 T HA 0.222 4.563 4.350 -0.015 0.000 0.249 17 T C 1.429 176.146 174.700 0.029 0.000 1.096 17 T CA 0.007 62.124 62.100 0.028 0.000 1.012 17 T CB 0.139 69.021 68.868 0.024 0.000 0.977 17 T HN 0.148 nan 8.240 nan 0.000 0.527 18 M N -0.106 119.516 119.600 0.037 0.000 2.447 18 M HA 0.136 4.607 4.480 -0.015 0.000 0.264 18 M C 1.185 177.507 176.300 0.036 0.000 1.095 18 M CA 0.823 56.145 55.300 0.036 0.000 1.125 18 M CB -0.036 32.588 32.600 0.041 0.000 1.389 18 M HN 0.142 nan 8.290 nan 0.000 0.459 19 S N -2.049 113.675 115.700 0.040 0.000 5.037 19 S HA 0.058 4.519 4.470 -0.015 0.000 0.158 19 S C 0.183 174.800 174.600 0.028 0.000 1.095 19 S CA -0.290 57.934 58.200 0.040 0.000 1.338 19 S CB 0.878 64.116 63.200 0.064 0.000 1.762 19 S HN 0.271 nan 8.310 nan 0.000 0.498 20 T N 1.191 115.762 114.554 0.028 0.000 2.876 20 T HA 0.703 5.044 4.350 -0.015 0.000 0.289 20 T C 0.034 174.677 174.700 -0.095 0.000 1.014 20 T CA -0.239 61.830 62.100 -0.050 0.000 0.986 20 T CB 1.976 70.806 68.868 -0.063 0.000 1.021 20 T HN 0.122 nan 8.240 nan 0.000 0.458 21 M N 1.147 120.666 119.600 -0.135 0.000 2.537 21 M HA 0.277 4.748 4.480 -0.015 0.000 0.198 21 M C 1.024 177.228 176.300 -0.160 0.000 1.877 21 M CA 0.041 55.270 55.300 -0.118 0.000 1.139 21 M CB 0.289 32.852 32.600 -0.061 0.000 1.384 21 M HN 0.582 nan 8.290 nan 0.000 0.591 22 S N 0.946 116.558 115.700 -0.145 0.000 2.568 22 S HA 0.315 4.776 4.470 -0.015 0.000 0.282 22 S C 1.135 175.622 174.600 -0.188 0.000 1.338 22 S CA 0.104 58.222 58.200 -0.137 0.000 1.045 22 S CB 1.190 64.332 63.200 -0.097 0.000 0.873 22 S HN 0.393 nan 8.310 nan 0.000 0.516 23 A N 3.854 126.584 122.820 -0.150 0.000 1.972 23 A HA 0.142 4.452 4.320 -0.015 0.000 0.219 23 A C 2.383 179.887 177.584 -0.133 0.000 1.169 23 A CA 1.773 53.721 52.037 -0.148 0.000 0.635 23 A CB -1.465 17.475 19.000 -0.101 0.000 0.810 23 A HN 1.408 nan 8.150 nan 0.000 0.446 24 A N -0.534 122.222 122.820 -0.107 0.000 1.970 24 A HA -0.009 4.302 4.320 -0.015 0.000 0.216 24 A C 2.033 179.559 177.584 -0.097 0.000 1.170 24 A CA 2.007 53.993 52.037 -0.086 0.000 0.645 24 A CB -0.273 18.690 19.000 -0.062 0.000 0.816 24 A HN 0.435 nan 8.150 nan 0.000 0.447 25 K N 0.488 120.812 120.400 -0.127 0.000 2.062 25 K HA -0.018 4.293 4.320 -0.015 0.000 0.205 25 K C 1.826 178.309 176.600 -0.196 0.000 1.051 25 K CA 1.684 57.890 56.287 -0.136 0.000 0.941 25 K CB -0.251 32.172 32.500 -0.129 0.000 0.719 25 K HN 0.403 nan 8.250 nan 0.000 0.440 26 K N 0.484 120.670 120.400 -0.357 0.000 2.074 26 K HA -0.164 4.147 4.320 -0.015 0.000 0.209 26 K C 2.106 178.614 176.600 -0.153 0.000 1.048 26 K CA 1.371 57.294 56.287 -0.607 0.000 0.926 26 K CB -0.105 31.819 32.500 -0.961 0.000 0.713 26 K HN 0.026 nan 8.250 nan 0.000 0.444 27 K N 1.279 121.619 120.400 -0.100 0.000 2.057 27 K HA -0.169 4.142 4.320 -0.015 0.000 0.206 27 K C 1.665 178.259 176.600 -0.010 0.000 1.050 27 K CA 1.757 58.025 56.287 -0.032 0.000 0.935 27 K CB -0.135 32.331 32.500 -0.056 0.000 0.715 27 K HN 0.069 nan 8.250 nan 0.000 0.439 28 D N -0.219 120.166 120.400 -0.025 0.000 2.097 28 D HA -0.114 4.517 4.640 -0.015 0.000 0.197 28 D C 1.835 178.142 176.300 0.012 0.000 0.984 28 D CA 1.186 55.178 54.000 -0.013 0.000 0.826 28 D CB 0.262 41.048 40.800 -0.023 0.000 0.973 28 D HN -0.029 nan 8.370 nan 0.000 0.460 29 V N 0.523 120.459 119.914 0.036 0.000 2.439 29 V HA -0.271 3.840 4.120 -0.015 0.000 0.253 29 V C 2.305 178.452 176.094 0.089 0.000 1.074 29 V CA 1.400 63.757 62.300 0.094 0.000 1.076 29 V CB -0.621 31.323 31.823 0.202 0.000 0.664 29 V HN 0.284 nan 8.190 nan 0.000 0.461 30 I N 1.197 121.822 120.570 0.092 0.000 2.188 30 I HA -0.151 4.010 4.170 -0.015 0.000 0.237 30 I C 2.753 178.874 176.117 0.006 0.000 1.073 30 I CA 1.567 62.892 61.300 0.041 0.000 1.359 30 I CB -0.573 37.458 38.000 0.051 0.000 1.083 30 I HN 0.402 nan 8.210 nan 0.000 0.412 31 S N 0.415 116.118 115.700 0.006 0.000 2.419 31 S HA -0.182 4.278 4.470 -0.015 0.000 0.235 31 S C 1.778 176.373 174.600 -0.008 0.000 1.019 31 S CA 1.038 59.235 58.200 -0.005 0.000 0.982 31 S CB -0.508 62.688 63.200 -0.007 0.000 0.789 31 S HN 0.379 nan 8.310 nan 0.000 0.490 32 E N 1.540 121.738 120.200 -0.004 0.000 2.153 32 E HA -0.038 4.303 4.350 -0.015 0.000 0.194 32 E C 1.028 177.620 176.600 -0.013 0.000 0.988 32 E CA 0.883 57.279 56.400 -0.006 0.000 0.811 32 E CB -0.093 29.606 29.700 -0.002 0.000 0.746 32 E HN 0.572 nan 8.360 nan 0.000 0.466 33 K N -0.409 119.980 120.400 -0.018 0.000 2.498 33 K HA 0.200 4.511 4.320 -0.015 0.000 0.207 33 K C 0.672 177.250 176.600 -0.036 0.000 1.033 33 K CA 0.308 56.577 56.287 -0.031 0.000 1.138 33 K CB 1.012 33.486 32.500 -0.043 0.000 0.860 33 K HN 0.179 nan 8.250 nan 0.000 0.490 34 G N 1.164 109.948 108.800 -0.027 0.000 2.153 34 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.252 34 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.252 34 G C 0.467 175.349 174.900 -0.029 0.000 0.994 34 G CA 0.170 45.255 45.100 -0.025 0.000 0.698 34 G HN 0.507 nan 8.290 nan 0.000 0.521 35 G N -0.902 107.880 108.800 -0.031 0.000 2.504 35 G HA2 0.553 4.504 3.960 -0.015 0.000 0.288 35 G HA3 0.553 4.504 3.960 -0.015 0.000 0.288 35 G C -0.197 174.694 174.900 -0.016 0.000 1.182 35 G CA -0.298 44.783 45.100 -0.032 0.000 0.894 35 G HN 0.320 nan 8.290 nan 0.000 0.521 36 K N 1.559 121.953 120.400 -0.011 0.000 2.621 36 K HA 0.265 4.576 4.320 -0.015 0.000 0.233 36 K C -0.489 176.107 176.600 -0.007 0.000 0.972 36 K CA -0.560 55.724 56.287 -0.006 0.000 0.988 36 K CB 1.719 34.217 32.500 -0.003 0.000 1.187 36 K HN 0.297 nan 8.250 nan 0.000 0.471 37 V N 5.041 124.950 119.914 -0.009 0.000 2.625 37 V HA -0.152 3.959 4.120 -0.015 0.000 0.305 37 V C 0.988 177.065 176.094 -0.027 0.000 1.055 37 V CA 1.062 63.353 62.300 -0.016 0.000 1.209 37 V CB 1.053 32.871 31.823 -0.007 0.000 0.877 37 V HN 0.752 nan 8.190 nan 0.000 0.489 38 Q N 4.284 124.057 119.800 -0.045 0.000 2.385 38 Q HA 0.270 4.601 4.340 -0.015 0.000 0.195 38 Q C 0.417 176.382 176.000 -0.058 0.000 0.977 38 Q CA 0.606 56.383 55.803 -0.042 0.000 0.856 38 Q CB 0.093 28.816 28.738 -0.025 0.000 0.986 38 Q HN 0.534 nan 8.270 nan 0.000 0.558 39 K N 1.248 121.582 120.400 -0.111 0.000 2.578 39 K HA 0.240 4.551 4.320 -0.015 0.000 0.250 39 K C -1.390 175.035 176.600 -0.292 0.000 0.955 39 K CA 0.034 56.247 56.287 -0.124 0.000 0.825 39 K CB 1.362 33.842 32.500 -0.033 0.000 1.151 39 K HN -0.010 nan 8.250 nan 0.000 0.432 40 Q N 4.072 123.770 119.800 -0.170 0.000 2.337 40 Q HA 0.249 4.580 4.340 -0.015 0.000 0.255 40 Q C -0.472 175.520 176.000 -0.013 0.000 0.997 40 Q CA -0.585 55.132 55.803 -0.144 0.000 0.925 40 Q CB 0.402 29.088 28.738 -0.087 0.000 1.212 40 Q HN 0.341 nan 8.270 nan 0.000 0.436 41 F N 1.789 121.761 119.950 0.037 0.000 2.572 41 F HA -0.009 4.509 4.527 -0.014 0.000 0.370 41 F C 1.526 177.310 175.800 -0.027 0.000 1.103 41 F CA -0.150 57.868 58.000 0.030 0.000 1.286 41 F CB 0.218 39.267 39.000 0.081 0.000 1.105 41 F HN 0.475 nan 8.300 nan 0.000 0.583 42 K N 1.474 121.934 120.400 0.100 0.000 2.076 42 K HA -0.112 4.199 4.320 -0.015 0.000 0.204 42 K C 0.804 177.253 176.600 -0.252 0.000 1.051 42 K CA 1.532 57.698 56.287 -0.203 0.000 0.949 42 K CB 0.031 32.267 32.500 -0.440 0.000 0.726 42 K HN 0.640 nan 8.250 nan 0.000 0.443 43 Y N -1.009 119.349 120.300 0.095 0.000 2.638 43 Y HA 0.212 4.753 4.550 -0.015 0.000 0.275 43 Y C 0.336 176.286 175.900 0.084 0.000 1.122 43 Y CA -0.679 57.460 58.100 0.065 0.000 1.266 43 Y CB 0.366 38.844 38.460 0.031 0.000 1.317 43 Y HN -0.318 nan 8.280 nan 0.000 0.501 44 V N 2.503 122.566 119.914 0.249 0.000 2.508 44 V HA -0.010 4.101 4.120 -0.015 0.000 0.281 44 V C -0.140 176.140 176.094 0.310 0.000 1.041 44 V CA -0.409 62.030 62.300 0.232 0.000 1.016 44 V CB 0.856 32.747 31.823 0.114 0.000 0.984 44 V HN 0.179 nan 8.190 nan 0.000 0.478 45 D N 4.040 124.601 120.400 0.269 0.000 2.767 45 D HA 0.476 5.107 4.640 -0.015 0.000 0.231 45 D C 0.114 176.615 176.300 0.335 0.000 1.105 45 D CA 0.541 54.697 54.000 0.260 0.000 1.024 45 D CB -0.188 40.726 40.800 0.190 0.000 1.123 45 D HN 0.843 nan 8.370 nan 0.000 0.470 46 A N 0.537 123.605 122.820 0.413 0.000 2.610 46 A HA 0.848 5.159 4.320 -0.015 0.000 0.291 46 A C -1.535 176.108 177.584 0.099 0.000 1.086 46 A CA -0.371 51.870 52.037 0.340 0.000 0.677 46 A CB 1.400 20.707 19.000 0.511 0.000 1.278 46 A HN 0.397 nan 8.150 nan 0.000 0.414 47 A N 0.282 123.011 122.820 -0.151 0.000 2.515 47 A HA 0.801 5.112 4.320 -0.015 0.000 0.298 47 A C -0.055 177.284 177.584 -0.409 0.000 1.059 47 A CA 0.179 51.948 52.037 -0.446 0.000 0.698 47 A CB 1.149 20.107 19.000 -0.070 0.000 1.289 47 A HN 2.244 nan 8.150 nan 0.000 0.404 48 S N 0.789 116.188 115.700 -0.501 0.000 2.528 48 S HA 0.697 5.157 4.470 -0.015 0.000 0.277 48 S C 0.084 174.627 174.600 -0.095 0.000 1.297 48 S CA 0.208 58.293 58.200 -0.191 0.000 1.052 48 S CB 1.043 64.166 63.200 -0.127 0.000 0.917 48 S HN 2.135 nan 8.310 nan 0.000 0.492 49 A N 2.649 125.457 122.820 -0.020 0.000 2.539 49 A HA 0.721 5.032 4.320 -0.015 0.000 0.296 49 A C -0.217 177.398 177.584 0.051 0.000 1.073 49 A CA -0.922 51.116 52.037 0.001 0.000 0.700 49 A CB 1.392 20.378 19.000 -0.022 0.000 1.296 49 A HN 0.732 nan 8.150 nan 0.000 0.405 50 T N 3.071 117.647 114.554 0.036 0.000 2.738 50 T HA 0.523 4.864 4.350 -0.015 0.000 0.298 50 T C -0.729 173.990 174.700 0.032 0.000 0.962 50 T CA -0.049 62.084 62.100 0.054 0.000 0.972 50 T CB -0.283 68.605 68.868 0.034 0.000 0.928 50 T HN 0.347 nan 8.240 nan 0.000 0.474 51 L N 4.332 125.591 121.223 0.059 0.000 2.385 51 L HA 0.491 4.822 4.340 -0.015 0.000 0.273 51 L C 0.327 177.189 176.870 -0.014 0.000 0.990 51 L CA -1.404 53.409 54.840 -0.046 0.000 0.821 51 L CB 1.017 42.939 42.059 -0.228 0.000 1.279 51 L HN 0.634 nan 8.230 nan 0.000 0.412 52 N N 0.584 119.261 118.700 -0.039 0.000 2.347 52 N HA 0.041 4.771 4.740 -0.015 0.000 0.253 52 N C 0.736 176.205 175.510 -0.068 0.000 1.274 52 N CA -0.323 52.715 53.050 -0.020 0.000 0.941 52 N CB 0.754 39.233 38.487 -0.014 0.000 1.200 52 N HN 0.686 nan 8.380 nan 0.000 0.514 53 E N -0.614 119.566 120.200 -0.034 0.000 2.209 53 E HA -0.311 4.030 4.350 -0.015 0.000 0.196 53 E C 1.347 177.907 176.600 -0.068 0.000 0.993 53 E CA 1.251 57.624 56.400 -0.044 0.000 0.819 53 E CB 0.043 29.741 29.700 -0.003 0.000 0.745 53 E HN 0.653 nan 8.360 nan 0.000 0.477 54 K N 0.199 120.563 120.400 -0.060 0.000 2.007 54 K HA -0.028 4.283 4.320 -0.015 0.000 0.206 54 K C 1.966 178.517 176.600 -0.082 0.000 1.047 54 K CA 1.266 57.519 56.287 -0.057 0.000 0.937 54 K CB -0.316 32.162 32.500 -0.038 0.000 0.718 54 K HN 0.129 nan 8.250 nan 0.000 0.438 55 A N 0.479 123.240 122.820 -0.099 0.000 1.940 55 A HA -0.122 4.189 4.320 -0.015 0.000 0.219 55 A C 2.238 179.708 177.584 -0.189 0.000 1.176 55 A CA 1.880 53.842 52.037 -0.125 0.000 0.631 55 A CB -0.787 18.147 19.000 -0.110 0.000 0.814 55 A HN 0.175 nan 8.150 nan 0.000 0.446 56 V N 0.153 119.907 119.914 -0.267 0.000 2.270 56 V HA -0.208 3.903 4.120 -0.015 0.000 0.245 56 V C 2.587 178.572 176.094 -0.181 0.000 1.043 56 V CA 2.317 64.413 62.300 -0.339 0.000 1.014 56 V CB -0.610 30.891 31.823 -0.536 0.000 0.645 56 V HN 0.547 nan 8.190 nan 0.000 0.447 57 K N 0.670 120.997 120.400 -0.121 0.000 2.097 57 K HA -0.148 4.163 4.320 -0.015 0.000 0.205 57 K C 1.993 178.553 176.600 -0.066 0.000 1.050 57 K CA 1.564 57.807 56.287 -0.074 0.000 0.938 57 K CB -0.398 32.073 32.500 -0.048 0.000 0.718 57 K HN 0.616 nan 8.250 nan 0.000 0.442 58 E N 0.012 120.169 120.200 -0.071 0.000 2.047 58 E HA -0.135 4.206 4.350 -0.015 0.000 0.191 58 E C 2.066 178.628 176.600 -0.064 0.000 0.987 58 E CA 1.282 57.648 56.400 -0.058 0.000 0.799 58 E CB -0.167 29.502 29.700 -0.051 0.000 0.752 58 E HN 0.194 nan 8.360 nan 0.000 0.449 59 L N 0.873 122.042 121.223 -0.091 0.000 2.083 59 L HA -0.182 4.149 4.340 -0.015 0.000 0.209 59 L C 2.357 179.163 176.870 -0.106 0.000 1.083 59 L CA 1.137 55.911 54.840 -0.109 0.000 0.752 59 L CB -0.210 41.761 42.059 -0.147 0.000 0.899 59 L HN 0.011 nan 8.230 nan 0.000 0.433 60 K N -0.304 120.040 120.400 -0.093 0.000 2.147 60 K HA -0.138 4.173 4.320 -0.015 0.000 0.205 60 K C 1.973 178.549 176.600 -0.040 0.000 1.049 60 K CA 0.989 57.239 56.287 -0.061 0.000 0.936 60 K CB 0.101 32.574 32.500 -0.045 0.000 0.722 60 K HN 0.039 nan 8.250 nan 0.000 0.446 61 K N 0.885 121.263 120.400 -0.038 0.000 2.379 61 K HA -0.004 4.307 4.320 -0.015 0.000 0.194 61 K C -0.025 176.563 176.600 -0.020 0.000 1.031 61 K CA 0.179 56.452 56.287 -0.024 0.000 1.037 61 K CB 0.117 32.605 32.500 -0.018 0.000 0.824 61 K HN 0.189 nan 8.250 nan 0.000 0.516 62 D N 2.159 122.543 120.400 -0.028 0.000 2.425 62 D HA -0.018 4.613 4.640 -0.015 0.000 0.247 62 D C -1.532 174.765 176.300 -0.005 0.000 1.147 62 D CA -1.389 52.602 54.000 -0.016 0.000 0.879 62 D CB 1.483 42.273 40.800 -0.017 0.000 1.179 62 D HN -0.044 nan 8.370 nan 0.000 0.456 63 P HA -0.086 nan 4.420 nan 0.000 0.223 63 P C 0.726 178.043 177.300 0.029 0.000 1.144 63 P CA 0.642 63.751 63.100 0.015 0.000 0.783 63 P CB 0.324 32.032 31.700 0.014 0.000 0.771 64 S N -1.071 114.655 115.700 0.044 0.000 2.548 64 S HA 0.100 4.560 4.470 -0.015 0.000 0.215 64 S C 0.913 175.581 174.600 0.112 0.000 0.976 64 S CA -0.083 58.174 58.200 0.094 0.000 0.908 64 S CB 0.016 63.287 63.200 0.118 0.000 0.781 64 S HN -0.040 nan 8.310 nan 0.000 0.519 65 V N 1.661 121.576 119.914 0.001 0.000 2.435 65 V HA 0.605 4.716 4.120 -0.015 0.000 0.290 65 V C 0.855 176.897 176.094 -0.087 0.000 1.030 65 V CA -0.358 61.862 62.300 -0.133 0.000 0.881 65 V CB 1.251 32.949 31.823 -0.209 0.000 0.983 65 V HN 0.288 nan 8.190 nan 0.000 0.445 66 A N 4.671 127.409 122.820 -0.137 0.000 1.973 66 A HA 0.399 4.709 4.320 -0.015 0.000 0.210 66 A C 0.449 178.078 177.584 0.075 0.000 1.200 66 A CA 0.886 52.914 52.037 -0.015 0.000 0.707 66 A CB 0.234 19.262 19.000 0.046 0.000 0.862 66 A HN 1.106 nan 8.150 nan 0.000 0.461 67 Y N -3.742 116.523 120.300 -0.058 0.000 2.592 67 Y HA 0.618 5.161 4.550 -0.013 0.000 0.334 67 Y C -1.483 174.367 175.900 -0.083 0.000 1.136 67 Y CA -1.797 56.276 58.100 -0.045 0.000 1.042 67 Y CB 0.975 39.432 38.460 -0.005 0.000 1.325 67 Y HN -0.017 nan 8.280 nan 0.000 0.457 68 V N 2.361 122.343 119.914 0.114 0.000 2.524 68 V HA 0.536 4.647 4.120 -0.015 0.000 0.297 68 V C -0.969 175.261 176.094 0.227 0.000 1.035 68 V CA -0.748 61.594 62.300 0.070 0.000 0.867 68 V CB 1.241 33.020 31.823 -0.073 0.000 1.004 68 V HN 0.886 nan 8.190 nan 0.000 0.426 69 E N 2.482 122.865 120.200 0.304 0.000 2.343 69 E HA 0.657 4.998 4.350 -0.015 0.000 0.270 69 E C -1.078 175.593 176.600 0.119 0.000 0.895 69 E CA -1.065 55.468 56.400 0.223 0.000 0.767 69 E CB 2.469 32.263 29.700 0.158 0.000 1.248 69 E HN 0.620 nan 8.360 nan 0.000 0.440 70 E N 1.129 121.197 120.200 -0.220 0.000 2.384 70 E HA 0.004 4.345 4.350 -0.015 0.000 0.266 70 E C -0.777 175.485 176.600 -0.562 0.000 1.012 70 E CA -0.150 55.862 56.400 -0.645 0.000 0.901 70 E CB 0.518 29.778 29.700 -0.733 0.000 0.967 70 E HN 0.386 nan 8.360 nan 0.000 0.435 71 D N 2.534 122.708 120.400 -0.377 0.000 2.470 71 D HA 0.031 4.662 4.640 -0.015 0.000 0.226 71 D C -0.596 175.614 176.300 -0.149 0.000 1.196 71 D CA -0.052 53.846 54.000 -0.171 0.000 0.979 71 D CB -0.334 40.439 40.800 -0.044 0.000 1.059 71 D HN 0.351 nan 8.370 nan 0.000 0.515 72 H N 0.318 119.370 119.070 -0.031 0.000 2.913 72 H HA 0.173 4.721 4.556 -0.012 0.000 0.365 72 H C 0.127 175.450 175.328 -0.009 0.000 1.155 72 H CA -0.378 55.656 56.048 -0.024 0.000 1.417 72 H CB 0.792 30.546 29.762 -0.014 0.000 1.386 72 H HN 0.048 nan 8.280 nan 0.000 0.614 73 V N 1.510 121.510 119.914 0.143 0.000 2.398 73 V HA 0.513 4.624 4.120 -0.015 0.000 0.286 73 V C 0.033 176.167 176.094 0.067 0.000 1.026 73 V CA -0.493 61.854 62.300 0.080 0.000 0.868 73 V CB 1.172 33.032 31.823 0.061 0.000 0.982 73 V HN 0.898 nan 8.190 nan 0.000 0.443 74 A N 4.884 127.715 122.820 0.018 0.000 2.340 74 A HA 0.897 5.208 4.320 -0.015 0.000 0.331 74 A C -0.497 177.039 177.584 -0.080 0.000 1.140 74 A CA -0.561 51.423 52.037 -0.087 0.000 0.801 74 A CB 0.994 19.926 19.000 -0.113 0.000 1.234 74 A HN 1.036 nan 8.150 nan 0.000 0.469 75 H N -0.184 118.743 119.070 -0.239 0.000 2.834 75 H HA 0.787 5.333 4.556 -0.016 0.000 0.369 75 H C -0.455 174.641 175.328 -0.387 0.000 1.174 75 H CA -0.445 55.456 56.048 -0.244 0.000 1.165 75 H CB 1.563 31.229 29.762 -0.160 0.000 1.820 75 H HN 0.751 nan 8.280 nan 0.000 0.558 76 A N 2.126 124.834 122.820 -0.186 0.000 2.409 76 A HA 0.357 4.668 4.320 -0.015 0.000 0.267 76 A C -0.885 176.654 177.584 -0.074 0.000 1.127 76 A CA -0.369 51.570 52.037 -0.163 0.000 0.795 76 A CB -0.441 18.535 19.000 -0.040 0.000 1.061 76 A HN 0.498 nan 8.150 nan 0.000 0.502 77 Y N 0.000 120.291 120.300 -0.015 0.000 0.000 77 Y HA 0.000 4.546 4.550 -0.006 0.000 0.000 77 Y CA 0.000 58.103 58.100 0.004 0.000 0.000 77 Y CB 0.000 38.433 38.460 -0.045 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000