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 3mr8_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.673 174.600 0.122 0.000 0.000 4 S CA 0.000 58.221 58.200 0.035 0.000 0.000 4 S CB 0.000 63.223 63.200 0.039 0.000 0.000 5 L N 3.380 124.645 121.223 0.069 0.000 3.671 5 L HA -0.149 4.191 4.340 -0.000 0.000 0.609 5 L C 1.363 178.326 176.870 0.154 0.000 1.251 5 L CA 0.985 55.910 54.840 0.141 0.000 0.934 5 L CB -0.771 41.469 42.059 0.302 0.000 1.496 5 L HN 0.614 nan 8.230 nan 0.000 0.854 6 K N 0.646 121.097 120.400 0.084 0.000 2.116 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 6 K C 0.644 177.271 176.600 0.046 0.000 1.052 6 K CA 0.750 57.073 56.287 0.059 0.000 0.952 6 K CB 0.131 32.654 32.500 0.037 0.000 0.729 6 K HN 0.309 nan 8.250 nan 0.000 0.446 7 K N 1.760 122.187 120.400 0.045 0.000 2.220 7 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 7 K C -0.482 176.144 176.600 0.045 0.000 1.098 7 K CA 0.757 57.066 56.287 0.035 0.000 0.928 7 K CB 0.280 32.796 32.500 0.027 0.000 1.214 7 K HN 0.534 nan 8.250 nan 0.000 0.442 8 G N 1.680 110.501 108.800 0.035 0.000 3.038 8 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.241 8 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.241 8 G C -0.130 174.802 174.900 0.053 0.000 0.968 8 G CA -0.603 44.516 45.100 0.032 0.000 0.949 8 G HN 0.368 nan 8.290 nan 0.000 0.394 9 V N 3.866 123.784 119.914 0.008 0.000 2.584 9 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 9 V C 1.433 177.494 176.094 -0.054 0.000 1.035 9 V CA 0.748 63.018 62.300 -0.050 0.000 1.172 9 V CB -0.626 31.101 31.823 -0.160 0.000 0.896 9 V HN 0.973 nan 8.190 nan 0.000 0.486 10 F N 4.703 124.650 119.950 -0.004 0.000 2.506 10 F HA 0.669 5.196 4.527 -0.000 0.000 0.351 10 F C -0.017 175.781 175.800 -0.004 0.000 1.136 10 F CA -0.603 57.397 58.000 -0.001 0.000 1.298 10 F CB 0.489 39.491 39.000 0.004 0.000 1.145 10 F HN 0.369 nan 8.300 nan 0.000 0.593 11 V N 1.211 121.187 119.914 0.103 0.000 3.121 11 V HA 0.166 4.286 4.120 -0.000 0.000 0.263 11 V C -1.639 174.470 176.094 0.025 0.000 1.795 11 V CA -0.960 61.348 62.300 0.014 0.000 0.979 11 V CB 1.923 33.690 31.823 -0.093 0.000 1.335 11 V HN 0.928 nan 8.190 nan 0.000 0.462 12 D N 2.365 122.747 120.400 -0.029 0.000 2.313 12 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 12 D C 0.698 176.927 176.300 -0.117 0.000 1.094 12 D CA 0.441 54.401 54.000 -0.068 0.000 0.925 12 D CB 1.478 42.171 40.800 -0.179 0.000 1.188 12 D HN 0.764 nan 8.370 nan 0.000 0.430 13 D N 0.699 121.084 120.400 -0.026 0.000 2.103 13 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 13 D C 1.515 177.806 176.300 -0.015 0.000 0.978 13 D CA 1.211 55.211 54.000 0.000 0.000 0.829 13 D CB -0.533 40.301 40.800 0.058 0.000 0.981 13 D HN 0.654 nan 8.370 nan 0.000 0.464 14 H N 0.724 119.808 119.070 0.025 0.000 2.489 14 H HA -0.015 4.541 4.556 -0.000 0.000 0.293 14 H C 2.168 177.509 175.328 0.021 0.000 1.066 14 H CA 0.227 56.290 56.048 0.024 0.000 1.305 14 H CB -0.317 29.467 29.762 0.037 0.000 1.386 14 H HN 0.090 nan 8.280 nan 0.000 0.551 15 L N 0.408 121.342 121.223 -0.481 0.000 1.988 15 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 15 L C 2.667 179.452 176.870 -0.141 0.000 1.071 15 L CA 0.971 55.641 54.840 -0.284 0.000 0.744 15 L CB -0.842 41.045 42.059 -0.287 0.000 0.893 15 L HN 0.267 nan 8.230 nan 0.000 0.433 16 L N -0.121 121.031 121.223 -0.119 0.000 2.046 16 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 16 L C 2.595 179.433 176.870 -0.054 0.000 1.077 16 L CA 1.456 56.249 54.840 -0.078 0.000 0.747 16 L CB -0.887 41.137 42.059 -0.060 0.000 0.896 16 L HN 0.342 nan 8.230 nan 0.000 0.432 17 E N -0.038 120.145 120.200 -0.029 0.000 2.038 17 E HA -0.317 4.033 4.350 -0.000 0.000 0.195 17 E C 2.196 178.791 176.600 -0.009 0.000 1.000 17 E CA 1.487 57.884 56.400 -0.004 0.000 0.803 17 E CB 0.030 29.748 29.700 0.030 0.000 0.750 17 E HN 0.189 nan 8.360 nan 0.000 0.448 18 K N 0.310 120.709 120.400 -0.002 0.000 2.097 18 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 18 K C 1.874 178.437 176.600 -0.062 0.000 1.049 18 K CA 1.099 57.381 56.287 -0.008 0.000 0.933 18 K CB -0.450 32.066 32.500 0.026 0.000 0.717 18 K HN 0.153 nan 8.250 nan 0.000 0.442 19 V N 0.354 120.208 119.914 -0.101 0.000 2.951 19 V HA -0.000 4.120 4.120 -0.000 0.000 0.255 19 V C 1.808 177.821 176.094 -0.134 0.000 1.088 19 V CA 0.866 63.056 62.300 -0.183 0.000 1.109 19 V CB -0.157 31.536 31.823 -0.217 0.000 0.724 19 V HN 0.322 nan 8.190 nan 0.000 0.471 20 L N 0.456 121.635 121.223 -0.074 0.000 2.109 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 20 L C 2.627 179.480 176.870 -0.027 0.000 1.086 20 L CA 2.075 56.889 54.840 -0.042 0.000 0.760 20 L CB -0.495 41.548 42.059 -0.027 0.000 0.910 20 L HN 0.558 nan 8.230 nan 0.000 0.437 21 E N -0.199 119.985 120.200 -0.026 0.000 2.268 21 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 21 E C 2.136 178.731 176.600 -0.008 0.000 0.995 21 E CA 0.671 57.065 56.400 -0.011 0.000 0.836 21 E CB -0.105 29.591 29.700 -0.006 0.000 0.763 21 E HN 0.341 nan 8.360 nan 0.000 0.491 22 L N 1.122 122.327 121.223 -0.031 0.000 2.156 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 22 L C 1.128 178.030 176.870 0.053 0.000 1.095 22 L CA 1.396 56.231 54.840 -0.008 0.000 0.770 22 L CB -0.847 41.138 42.059 -0.122 0.000 0.914 22 L HN 0.228 nan 8.230 nan 0.000 0.439 23 N N -0.271 118.446 118.700 0.029 0.000 2.392 23 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 23 N C 1.705 177.232 175.510 0.029 0.000 1.066 23 N CA 0.742 53.824 53.050 0.053 0.000 0.895 23 N CB 0.088 38.602 38.487 0.046 0.000 0.988 23 N HN 0.152 nan 8.380 nan 0.000 0.457 24 A N 0.054 122.884 122.820 0.016 0.000 2.168 24 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 24 A C 1.745 179.338 177.584 0.015 0.000 1.152 24 A CA 1.225 53.269 52.037 0.012 0.000 0.716 24 A CB -0.044 18.959 19.000 0.006 0.000 0.794 24 A HN 0.221 nan 8.150 nan 0.000 0.465 25 K N -3.064 117.349 120.400 0.021 0.000 2.612 25 K HA 0.245 4.565 4.320 -0.000 0.000 0.199 25 K C 0.477 177.094 176.600 0.028 0.000 1.520 25 K CA 0.667 56.967 56.287 0.021 0.000 1.039 25 K CB 0.273 32.783 32.500 0.017 0.000 1.286 25 K HN 0.838 nan 8.250 nan 0.000 0.622 26 G N 2.765 111.590 108.800 0.042 0.000 2.326 26 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 26 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 26 G C -0.243 174.691 174.900 0.056 0.000 1.096 26 G CA 0.632 45.765 45.100 0.055 0.000 1.003 26 G HN 0.353 nan 8.290 nan 0.000 0.503 27 E N -0.022 120.217 120.200 0.066 0.000 4.068 27 E HA 0.462 4.812 4.350 -0.000 0.000 0.355 27 E C 1.898 178.544 176.600 0.078 0.000 1.511 27 E CA 0.272 56.706 56.400 0.058 0.000 1.957 27 E CB 0.325 30.051 29.700 0.044 0.000 1.345 27 E HN 0.515 nan 8.360 nan 0.000 0.796 28 K N -0.152 120.290 120.400 0.071 0.000 2.174 28 K HA 0.027 4.347 4.320 -0.000 0.000 0.186 28 K C 0.985 177.670 176.600 0.142 0.000 1.082 28 K CA 1.031 57.366 56.287 0.080 0.000 1.067 28 K CB -0.005 32.529 32.500 0.058 0.000 1.449 28 K HN 0.280 nan 8.250 nan 0.000 0.474 29 R N -0.852 119.725 120.500 0.128 0.000 2.170 29 R HA 0.191 4.531 4.340 -0.000 0.000 0.153 29 R C -0.138 176.210 176.300 0.079 0.000 0.724 29 R CA -0.152 56.054 56.100 0.178 0.000 1.379 29 R CB -1.108 29.305 30.300 0.189 0.000 1.439 29 R HN 0.261 nan 8.270 nan 0.000 0.456 30 L N 2.478 123.732 121.223 0.052 0.000 2.559 30 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 30 L C -0.748 176.120 176.870 -0.002 0.000 1.205 30 L CA 0.135 54.987 54.840 0.020 0.000 0.907 30 L CB 0.467 42.533 42.059 0.013 0.000 1.153 30 L HN 0.395 nan 8.230 nan 0.000 0.490 31 I N 4.566 125.123 120.570 -0.022 0.000 2.612 31 I HA 0.166 4.336 4.170 -0.000 0.000 0.273 31 I C -1.094 174.985 176.117 -0.062 0.000 1.266 31 I CA -0.461 60.823 61.300 -0.026 0.000 1.125 31 I CB 0.925 38.914 38.000 -0.019 0.000 1.382 31 I HN 0.471 nan 8.210 nan 0.000 0.463 32 K N 4.942 125.263 120.400 -0.132 0.000 2.336 32 K HA 0.312 4.632 4.320 -0.000 0.000 0.290 32 K C 0.349 176.804 176.600 -0.242 0.000 1.067 32 K CA 0.004 56.096 56.287 -0.326 0.000 0.962 32 K CB 0.546 32.638 32.500 -0.680 0.000 1.008 32 K HN 0.620 nan 8.250 nan 0.000 0.467 33 T N 1.140 115.582 114.554 -0.186 0.000 2.884 33 T HA 0.333 4.683 4.350 -0.000 0.000 0.277 33 T C -0.278 174.354 174.700 -0.115 0.000 0.976 33 T CA -0.535 61.588 62.100 0.038 0.000 0.956 33 T CB 0.523 69.446 68.868 0.092 0.000 1.113 33 T HN 0.693 nan 8.240 nan 0.000 0.554 34 W N 1.099 122.519 121.300 0.200 0.000 1.460 34 W HA 0.222 4.882 4.660 -0.000 0.000 0.226 34 W C 0.290 176.907 176.519 0.163 0.000 0.808 34 W CA -0.366 57.080 57.345 0.169 0.000 1.278 34 W CB -0.023 29.487 29.460 0.084 0.000 0.927 34 W HN 0.736 nan 8.180 nan 0.000 0.442 35 S N 0.176 116.066 115.700 0.316 0.000 2.217 35 S HA 0.215 4.685 4.470 -0.000 0.000 0.168 35 S C 0.939 175.637 174.600 0.163 0.000 1.526 35 S CA -0.676 57.664 58.200 0.234 0.000 1.150 35 S CB 0.036 63.364 63.200 0.213 0.000 1.158 35 S HN 0.340 nan 8.310 nan 0.000 0.473 36 R N 1.164 121.754 120.500 0.151 0.000 2.357 36 R HA -0.027 4.313 4.340 -0.000 0.000 0.202 36 R C 1.344 177.719 176.300 0.124 0.000 1.047 36 R CA 0.603 56.773 56.100 0.115 0.000 1.034 36 R CB -0.535 29.820 30.300 0.091 0.000 0.875 36 R HN 0.548 nan 8.270 nan 0.000 0.473 37 R N 0.964 121.552 120.500 0.147 0.000 2.240 37 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 37 R C 0.769 177.257 176.300 0.313 0.000 1.011 37 R CA 0.630 56.832 56.100 0.170 0.000 1.007 37 R CB -0.216 30.156 30.300 0.120 0.000 0.911 37 R HN 0.240 nan 8.270 nan 0.000 0.468 38 S N -0.411 115.434 115.700 0.241 0.000 2.624 38 S HA 0.321 4.791 4.470 -0.000 0.000 0.263 38 S C -0.011 174.621 174.600 0.054 0.000 1.287 38 S CA -0.660 57.660 58.200 0.199 0.000 0.990 38 S CB 1.240 64.480 63.200 0.067 0.000 0.950 38 S HN 0.153 nan 8.310 nan 0.000 0.561 39 T N 1.652 116.045 114.554 -0.269 0.000 2.867 39 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 39 T C 0.267 174.868 174.700 -0.165 0.000 1.000 39 T CA -0.539 61.367 62.100 -0.324 0.000 1.042 39 T CB 0.343 68.790 68.868 -0.703 0.000 0.973 39 T HN 0.546 nan 8.240 nan 0.000 0.465 40 I N 2.773 123.304 120.570 -0.066 0.000 2.618 40 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 40 I C 0.353 176.432 176.117 -0.064 0.000 1.146 40 I CA -0.395 60.888 61.300 -0.029 0.000 1.425 40 I CB 0.345 38.371 38.000 0.044 0.000 1.383 40 I HN 0.241 nan 8.210 nan 0.000 0.562 41 V N 8.509 128.386 119.914 -0.062 0.000 2.583 41 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 41 V C -1.284 174.786 176.094 -0.040 0.000 1.051 41 V CA -0.996 61.267 62.300 -0.061 0.000 1.010 41 V CB 0.857 32.643 31.823 -0.061 0.000 0.988 41 V HN 0.657 nan 8.190 nan 0.000 0.478 42 P HA -0.192 nan 4.420 nan 0.000 0.210 42 P C 1.456 178.746 177.300 -0.016 0.000 1.185 42 P CA 1.082 64.165 63.100 -0.027 0.000 0.924 42 P CB 0.204 31.887 31.700 -0.029 0.000 0.786 43 E N -1.152 119.042 120.200 -0.010 0.000 2.510 43 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 43 E C 0.950 177.572 176.600 0.037 0.000 1.072 43 E CA 0.342 56.745 56.400 0.005 0.000 0.883 43 E CB -0.404 29.300 29.700 0.006 0.000 0.818 43 E HN 0.023 nan 8.360 nan 0.000 0.548 44 M N 0.469 120.092 119.600 0.040 0.000 2.691 44 M HA -0.004 4.476 4.480 -0.000 0.000 0.227 44 M C 0.178 176.558 176.300 0.133 0.000 1.120 44 M CA 0.093 55.471 55.300 0.130 0.000 1.034 44 M CB -0.274 32.343 32.600 0.029 0.000 1.675 44 M HN -0.059 nan 8.290 nan 0.000 0.514 45 V N -1.338 118.572 119.914 -0.006 0.000 2.673 45 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 45 V C 1.255 177.199 176.094 -0.249 0.000 1.046 45 V CA 0.227 62.459 62.300 -0.114 0.000 1.126 45 V CB -0.145 31.631 31.823 -0.078 0.000 0.934 45 V HN 0.729 nan 8.190 nan 0.000 0.487 46 G N 2.152 110.713 108.800 -0.397 0.000 2.176 46 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 46 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 46 G C 0.129 174.638 174.900 -0.652 0.000 0.986 46 G CA 0.286 45.113 45.100 -0.456 0.000 0.643 46 G HN 1.089 nan 8.290 nan 0.000 0.522 47 H N -0.016 118.792 119.070 -0.438 0.000 2.523 47 H HA 0.688 5.244 4.556 -0.000 0.000 0.345 47 H C -0.388 174.721 175.328 -0.366 0.000 1.261 47 H CA 0.544 56.421 56.048 -0.286 0.000 1.343 47 H CB 1.526 31.189 29.762 -0.164 0.000 1.650 47 H HN 0.082 nan 8.280 nan 0.000 0.591 48 T N 2.403 116.967 114.554 0.017 0.000 2.963 48 T HA 0.284 4.634 4.350 -0.000 0.000 0.328 48 T C -0.024 174.691 174.700 0.025 0.000 1.048 48 T CA -0.567 61.550 62.100 0.028 0.000 1.033 48 T CB -0.170 68.778 68.868 0.133 0.000 1.010 48 T HN 0.212 nan 8.240 nan 0.000 0.469 49 I N 2.679 123.251 120.570 0.004 0.000 2.337 49 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 49 I C 0.934 177.056 176.117 0.007 0.000 1.046 49 I CA -0.485 60.814 61.300 -0.001 0.000 1.324 49 I CB 0.842 38.840 38.000 -0.002 0.000 1.409 49 I HN 0.645 nan 8.210 nan 0.000 0.494 50 A N 7.144 129.955 122.820 -0.016 0.000 2.906 50 A HA 0.384 4.704 4.320 -0.000 0.000 0.289 50 A C 0.190 177.775 177.584 0.002 0.000 1.675 50 A CA -0.375 51.659 52.037 -0.005 0.000 1.372 50 A CB -0.822 18.137 19.000 -0.068 0.000 1.091 50 A HN 0.505 nan 8.150 nan 0.000 0.579 51 V N 3.143 123.067 119.914 0.016 0.000 2.521 51 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 51 V C 0.398 176.483 176.094 -0.015 0.000 1.034 51 V CA -0.039 62.261 62.300 0.000 0.000 1.045 51 V CB -0.190 31.651 31.823 0.030 0.000 0.974 51 V HN 0.701 nan 8.190 nan 0.000 0.480 52 Y N 5.179 125.323 120.300 -0.260 0.000 2.330 52 Y HA 0.237 4.787 4.550 -0.000 0.000 0.341 52 Y C 1.262 177.077 175.900 -0.142 0.000 1.278 52 Y CA -0.065 57.838 58.100 -0.328 0.000 1.453 52 Y CB 0.823 38.941 38.460 -0.571 0.000 1.342 52 Y HN 0.826 nan 8.280 nan 0.000 0.590 53 N N 0.892 119.248 118.700 -0.573 0.000 2.498 53 N HA 0.261 5.001 4.740 -0.000 0.000 0.272 53 N C 0.557 175.843 175.510 -0.374 0.000 1.534 53 N CA 0.171 53.037 53.050 -0.307 0.000 0.873 53 N CB 0.475 38.836 38.487 -0.210 0.000 1.415 53 N HN 0.910 nan 8.380 nan 0.000 0.496 54 G N 1.732 110.239 108.800 -0.489 0.000 2.708 54 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.229 54 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.229 54 G C 0.958 175.607 174.900 -0.419 0.000 1.236 54 G CA 1.138 46.107 45.100 -0.217 0.000 0.749 54 G HN 0.439 nan 8.290 nan 0.000 0.515 55 K N 1.030 121.123 120.400 -0.512 0.000 1.991 55 K HA 0.284 4.604 4.320 -0.000 0.000 0.208 55 K C 1.414 177.740 176.600 -0.456 0.000 1.038 55 K CA 2.044 58.125 56.287 -0.343 0.000 0.943 55 K CB -0.181 32.189 32.500 -0.217 0.000 0.736 55 K HN 0.902 nan 8.250 nan 0.000 0.440 56 Q N -2.098 117.324 119.800 -0.630 0.000 2.832 56 Q HA 0.262 4.602 4.340 -0.000 0.000 0.322 56 Q C -1.177 174.561 176.000 -0.436 0.000 0.842 56 Q CA -0.980 54.557 55.803 -0.442 0.000 0.780 56 Q CB 0.670 29.328 28.738 -0.132 0.000 1.411 56 Q HN 0.096 nan 8.270 nan 0.000 0.490 57 H N 1.001 120.076 119.070 0.008 0.000 2.800 57 H HA 0.299 4.855 4.556 -0.000 0.000 0.291 57 H C -0.053 175.249 175.328 -0.044 0.000 1.076 57 H CA -0.088 55.943 56.048 -0.029 0.000 1.452 57 H CB 1.009 30.751 29.762 -0.033 0.000 1.461 57 H HN 0.480 nan 8.280 nan 0.000 0.488 58 V N 2.615 122.552 119.914 0.038 0.000 2.408 58 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 58 V C -2.173 173.950 176.094 0.049 0.000 1.047 58 V CA -2.175 60.142 62.300 0.029 0.000 0.937 58 V CB 1.292 33.119 31.823 0.007 0.000 0.999 58 V HN 0.508 nan 8.190 nan 0.000 0.472 59 P HA 0.102 nan 4.420 nan 0.000 0.231 59 P C -0.033 177.311 177.300 0.072 0.000 1.756 59 P CA 0.255 63.390 63.100 0.059 0.000 0.990 59 P CB 0.571 32.303 31.700 0.054 0.000 1.973 60 V N 3.651 123.606 119.914 0.069 0.000 2.455 60 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 60 V C 0.062 176.208 176.094 0.086 0.000 1.045 60 V CA -0.471 61.874 62.300 0.075 0.000 0.976 60 V CB -0.162 31.708 31.823 0.079 0.000 0.993 60 V HN 0.176 nan 8.190 nan 0.000 0.475 61 Y N 6.292 126.566 120.300 -0.045 0.000 2.188 61 Y HA 0.535 5.085 4.550 -0.000 0.000 0.360 61 Y C 0.203 176.048 175.900 -0.093 0.000 1.324 61 Y CA 0.049 58.116 58.100 -0.055 0.000 1.726 61 Y CB 1.038 39.460 38.460 -0.063 0.000 1.536 61 Y HN 0.692 nan 8.280 nan 0.000 0.628 62 I N -0.009 120.239 120.570 -0.537 0.000 3.006 62 I HA 0.481 4.651 4.170 -0.000 0.000 0.306 62 I C -0.702 175.252 176.117 -0.272 0.000 1.250 62 I CA -0.007 61.078 61.300 -0.360 0.000 0.996 62 I CB 2.200 40.015 38.000 -0.309 0.000 1.261 62 I HN 0.690 nan 8.210 nan 0.000 0.442 63 T N 2.020 116.484 114.554 -0.150 0.000 2.648 63 T HA 0.303 4.653 4.350 -0.000 0.000 0.304 63 T C 0.390 175.059 174.700 -0.051 0.000 1.312 63 T CA 0.325 62.386 62.100 -0.066 0.000 1.023 63 T CB 0.767 69.632 68.868 -0.005 0.000 1.612 63 T HN 0.723 nan 8.240 nan 0.000 0.487 64 E N 0.984 121.170 120.200 -0.023 0.000 2.031 64 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 64 E C 1.367 177.971 176.600 0.006 0.000 0.994 64 E CA 1.941 58.334 56.400 -0.010 0.000 0.800 64 E CB -0.462 29.236 29.700 -0.003 0.000 0.752 64 E HN 0.531 nan 8.360 nan 0.000 0.447 65 N N 1.380 120.088 118.700 0.013 0.000 2.166 65 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 65 N C 0.851 176.429 175.510 0.113 0.000 1.019 65 N CA 1.600 54.682 53.050 0.053 0.000 0.856 65 N CB -0.346 38.169 38.487 0.047 0.000 0.993 65 N HN 0.422 nan 8.380 nan 0.000 0.426 66 M N -0.339 119.289 119.600 0.047 0.000 2.497 66 M HA 0.335 4.815 4.480 -0.000 0.000 0.336 66 M C -0.532 175.845 176.300 0.129 0.000 1.378 66 M CA 0.007 55.376 55.300 0.114 0.000 1.375 66 M CB 0.797 33.174 32.600 -0.371 0.000 1.337 66 M HN -0.185 nan 8.290 nan 0.000 0.461 67 V N 2.422 122.445 119.914 0.181 0.000 3.474 67 V HA 0.160 4.280 4.120 -0.000 0.000 0.195 67 V C 1.988 178.083 176.094 0.002 0.000 1.431 67 V CA 1.035 63.372 62.300 0.062 0.000 1.268 67 V CB 0.065 31.891 31.823 0.005 0.000 1.195 67 V HN 0.868 nan 8.190 nan 0.000 0.542 68 G N 0.659 109.396 108.800 -0.104 0.000 2.509 68 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 68 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 68 G C 0.621 175.364 174.900 -0.263 0.000 1.124 68 G CA 0.536 45.496 45.100 -0.234 0.000 0.776 68 G HN 0.547 nan 8.290 nan 0.000 0.547 69 H N 0.274 119.383 119.070 0.065 0.000 2.509 69 H HA 0.297 4.853 4.556 -0.000 0.000 0.359 69 H C 0.261 175.610 175.328 0.036 0.000 1.253 69 H CA -0.404 55.667 56.048 0.040 0.000 1.373 69 H CB 0.851 30.615 29.762 0.003 0.000 1.555 69 H HN -0.008 nan 8.280 nan 0.000 0.586 70 K N 0.940 121.423 120.400 0.140 0.000 2.132 70 K HA 0.111 4.431 4.320 -0.000 0.000 0.240 70 K C 1.628 178.292 176.600 0.107 0.000 1.036 70 K CA -0.499 55.856 56.287 0.113 0.000 0.888 70 K CB 0.602 33.180 32.500 0.130 0.000 1.071 70 K HN 0.468 nan 8.250 nan 0.000 0.502 71 L N 0.645 121.935 121.223 0.112 0.000 2.313 71 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 71 L C 2.094 179.018 176.870 0.089 0.000 1.119 71 L CA 1.180 56.100 54.840 0.132 0.000 0.809 71 L CB -0.461 41.661 42.059 0.104 0.000 0.933 71 L HN 0.851 nan 8.230 nan 0.000 0.449 72 G N -0.711 108.113 108.800 0.040 0.000 2.448 72 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 72 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 72 G C 1.387 176.232 174.900 -0.092 0.000 1.135 72 G CA 0.039 45.139 45.100 -0.000 0.000 0.784 72 G HN 0.225 nan 8.290 nan 0.000 0.543 73 E N 0.398 120.465 120.200 -0.223 0.000 2.118 73 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 73 E C 0.388 176.625 176.600 -0.605 0.000 0.992 73 E CA 0.690 56.783 56.400 -0.513 0.000 0.804 73 E CB -0.213 28.976 29.700 -0.851 0.000 0.741 73 E HN 0.540 nan 8.360 nan 0.000 0.458 74 F N 0.077 120.022 119.950 -0.008 0.000 2.848 74 F HA 0.488 5.015 4.527 -0.000 0.000 0.321 74 F C 0.030 175.823 175.800 -0.011 0.000 1.281 74 F CA -0.571 57.420 58.000 -0.015 0.000 1.209 74 F CB 0.697 39.693 39.000 -0.006 0.000 1.152 74 F HN -0.215 nan 8.300 nan 0.000 0.521 75 A N 1.494 124.354 122.820 0.067 0.000 2.511 75 A HA 0.579 4.899 4.320 -0.000 0.000 0.292 75 A C -2.998 174.578 177.584 -0.013 0.000 1.045 75 A CA -1.188 50.868 52.037 0.032 0.000 0.870 75 A CB 1.033 20.049 19.000 0.028 0.000 1.361 75 A HN 0.013 nan 8.150 nan 0.000 0.396 76 P HA 0.232 nan 4.420 nan 0.000 0.276 76 P C 0.712 177.981 177.300 -0.050 0.000 1.235 76 P CA 0.266 63.344 63.100 -0.036 0.000 0.772 76 P CB 1.151 32.831 31.700 -0.032 0.000 0.871 77 T N 0.133 114.660 114.554 -0.045 0.000 3.023 77 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 77 T C 0.714 175.392 174.700 -0.036 0.000 1.038 77 T CA -0.126 61.946 62.100 -0.046 0.000 0.962 77 T CB 0.296 69.146 68.868 -0.030 0.000 1.018 77 T HN 0.317 nan 8.240 nan 0.000 0.521 78 R N 0.842 121.326 120.500 -0.027 0.000 2.744 78 R HA 0.560 4.900 4.340 -0.000 0.000 0.279 78 R C -0.956 175.347 176.300 0.005 0.000 0.977 78 R CA -0.698 55.397 56.100 -0.008 0.000 0.906 78 R CB 1.673 31.973 30.300 0.000 0.000 1.197 78 R HN 0.060 nan 8.270 nan 0.000 0.463 79 T N 2.235 116.806 114.554 0.029 0.000 2.901 79 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 79 T C -0.542 174.249 174.700 0.151 0.000 1.012 79 T CA 0.367 62.505 62.100 0.064 0.000 1.135 79 T CB -0.010 68.892 68.868 0.056 0.000 0.936 79 T HN 0.641 nan 8.240 nan 0.000 0.539 80 Y N 2.588 122.879 120.300 -0.015 0.000 2.947 80 Y HA -0.239 4.311 4.550 -0.000 0.000 0.124 80 Y C -0.396 175.497 175.900 -0.011 0.000 1.908 80 Y CA 0.243 58.336 58.100 -0.011 0.000 0.975 80 Y CB -0.761 37.694 38.460 -0.009 0.000 1.591 80 Y HN 0.628 nan 8.280 nan 0.000 0.340 81 R N 0.000 120.345 120.500 -0.258 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.944 56.100 -0.259 0.000 0.921 81 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535