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 2x9r_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 0.327 4 S C 0.000 174.532 174.600 -0.113 0.000 1.055 4 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 5 L N 2.849 123.976 121.223 -0.160 0.000 2.482 5 L HA 0.413 4.753 4.340 0.000 0.000 0.273 5 L C 1.314 178.171 176.870 -0.021 0.000 1.228 5 L CA 0.671 55.453 54.840 -0.096 0.000 0.827 5 L CB 0.592 42.608 42.059 -0.073 0.000 1.099 5 L HN 1.142 nan 8.230 nan 0.000 0.494 6 K N 1.144 121.541 120.400 -0.005 0.000 2.504 6 K HA 0.134 4.454 4.320 0.000 0.000 0.203 6 K C -0.021 176.590 176.600 0.017 0.000 1.350 6 K CA 0.137 56.427 56.287 0.005 0.000 0.953 6 K CB 0.772 33.269 32.500 -0.005 0.000 1.243 6 K HN 0.214 nan 8.250 nan 0.000 0.534 7 K N 1.109 121.522 120.400 0.022 0.000 2.646 7 K HA 0.575 4.895 4.320 0.000 0.000 0.210 7 K C -0.640 175.986 176.600 0.043 0.000 1.020 7 K CA 0.287 56.590 56.287 0.027 0.000 1.040 7 K CB 1.299 33.809 32.500 0.017 0.000 1.253 7 K HN 0.531 nan 8.250 nan 0.000 0.532 8 G N -1.019 107.817 108.800 0.059 0.000 2.340 8 G HA2 0.096 4.056 3.960 0.000 0.000 0.282 8 G HA3 0.096 4.056 3.960 0.000 0.000 0.282 8 G C -1.145 173.831 174.900 0.126 0.000 1.312 8 G CA -0.430 44.718 45.100 0.081 0.000 0.942 8 G HN 0.125 nan 8.290 nan 0.000 0.495 9 V N 0.389 120.392 119.914 0.149 0.000 3.399 9 V HA 0.226 4.346 4.120 0.000 0.000 0.357 9 V C 0.988 177.088 176.094 0.009 0.000 1.480 9 V CA 0.820 63.202 62.300 0.136 0.000 1.263 9 V CB -0.454 31.360 31.823 -0.014 0.000 1.103 9 V HN 2.084 nan 8.190 nan 0.000 0.533 10 F N -0.407 119.542 119.950 -0.001 0.000 2.814 10 F HA -0.245 4.282 4.527 -0.000 0.000 0.217 10 F C 0.131 175.930 175.800 -0.002 0.000 1.050 10 F CA 0.709 58.710 58.000 0.003 0.000 0.764 10 F CB -1.869 37.136 39.000 0.009 0.000 0.634 10 F HN 0.177 nan 8.300 nan 0.000 0.772 11 V N 2.657 122.400 119.914 -0.285 0.000 2.405 11 V HA 0.169 4.289 4.120 0.000 0.000 0.264 11 V C 0.615 176.611 176.094 -0.163 0.000 1.048 11 V CA -0.569 61.550 62.300 -0.301 0.000 0.966 11 V CB -0.044 31.619 31.823 -0.266 0.000 1.015 11 V HN 0.348 nan 8.190 nan 0.000 0.477 12 D N 5.412 125.718 120.400 -0.158 0.000 2.622 12 D HA -0.084 4.556 4.640 0.000 0.000 0.227 12 D C 1.103 177.286 176.300 -0.196 0.000 1.159 12 D CA 0.561 54.471 54.000 -0.149 0.000 0.865 12 D CB 0.620 41.262 40.800 -0.263 0.000 1.207 12 D HN 0.638 nan 8.370 nan 0.000 0.492 13 D N 1.118 121.494 120.400 -0.041 0.000 2.120 13 D HA -0.211 4.429 4.640 0.000 0.000 0.191 13 D C 1.850 178.140 176.300 -0.017 0.000 0.994 13 D CA 1.417 55.426 54.000 0.015 0.000 0.838 13 D CB -0.402 40.465 40.800 0.111 0.000 0.976 13 D HN 0.656 nan 8.370 nan 0.000 0.447 14 H N 0.939 120.015 119.070 0.009 0.000 2.496 14 H HA -0.117 4.439 4.556 0.000 0.000 0.296 14 H C 2.300 177.627 175.328 -0.002 0.000 1.107 14 H CA 0.466 56.520 56.048 0.010 0.000 1.263 14 H CB -0.830 28.952 29.762 0.032 0.000 1.369 14 H HN 0.139 nan 8.280 nan 0.000 0.541 15 L N 0.927 121.909 121.223 -0.402 0.000 1.948 15 L HA -0.166 4.174 4.340 0.000 0.000 0.212 15 L C 2.401 179.183 176.870 -0.147 0.000 1.074 15 L CA 1.429 56.106 54.840 -0.272 0.000 0.753 15 L CB -0.830 41.043 42.059 -0.309 0.000 0.888 15 L HN 0.220 nan 8.230 nan 0.000 0.432 16 L N 0.186 121.332 121.223 -0.130 0.000 1.937 16 L HA -0.220 4.120 4.340 0.000 0.000 0.213 16 L C 2.535 179.369 176.870 -0.060 0.000 1.077 16 L CA 1.983 56.770 54.840 -0.088 0.000 0.758 16 L CB -1.379 40.637 42.059 -0.072 0.000 0.888 16 L HN 0.337 nan 8.230 nan 0.000 0.433 17 E N -0.149 120.029 120.200 -0.037 0.000 2.245 17 E HA -0.396 3.954 4.350 0.000 0.000 0.217 17 E C 2.068 178.657 176.600 -0.018 0.000 1.069 17 E CA 2.219 58.611 56.400 -0.014 0.000 0.877 17 E CB 0.011 29.717 29.700 0.010 0.000 0.757 17 E HN 0.290 nan 8.360 nan 0.000 0.464 18 K N -0.217 120.169 120.400 -0.024 0.000 1.986 18 K HA -0.089 4.231 4.320 0.000 0.000 0.215 18 K C 1.998 178.552 176.600 -0.077 0.000 1.033 18 K CA 1.658 57.923 56.287 -0.036 0.000 0.962 18 K CB -0.739 31.743 32.500 -0.030 0.000 0.755 18 K HN 0.058 nan 8.250 nan 0.000 0.444 19 V N 1.967 121.807 119.914 -0.123 0.000 2.280 19 V HA -0.372 3.748 4.120 0.000 0.000 0.258 19 V C 2.397 178.430 176.094 -0.102 0.000 1.081 19 V CA 2.353 64.545 62.300 -0.180 0.000 1.070 19 V CB -0.759 30.962 31.823 -0.171 0.000 0.666 19 V HN 0.351 nan 8.190 nan 0.000 0.450 20 L N 0.283 121.469 121.223 -0.063 0.000 1.978 20 L HA -0.297 4.043 4.340 0.000 0.000 0.218 20 L C 2.831 179.691 176.870 -0.016 0.000 1.075 20 L CA 2.618 57.439 54.840 -0.032 0.000 0.767 20 L CB -0.958 41.084 42.059 -0.027 0.000 0.890 20 L HN 0.624 nan 8.230 nan 0.000 0.434 21 E N -0.002 120.187 120.200 -0.017 0.000 2.153 21 E HA -0.218 4.132 4.350 0.000 0.000 0.194 21 E C 2.165 178.769 176.600 0.008 0.000 0.988 21 E CA 0.948 57.346 56.400 -0.003 0.000 0.811 21 E CB -0.296 29.401 29.700 -0.004 0.000 0.746 21 E HN 0.399 nan 8.360 nan 0.000 0.466 22 L N 1.548 122.768 121.223 -0.006 0.000 2.265 22 L HA -0.091 4.249 4.340 0.000 0.000 0.215 22 L C 1.690 178.639 176.870 0.131 0.000 1.117 22 L CA 1.179 56.040 54.840 0.036 0.000 0.782 22 L CB -1.101 40.893 42.059 -0.108 0.000 0.914 22 L HN 0.298 nan 8.230 nan 0.000 0.441 23 N N 0.574 119.322 118.700 0.079 0.000 2.354 23 N HA -0.026 4.714 4.740 0.000 0.000 0.179 23 N C 1.012 176.551 175.510 0.048 0.000 1.021 23 N CA 0.523 53.622 53.050 0.082 0.000 0.887 23 N CB 0.167 38.682 38.487 0.048 0.000 0.974 23 N HN 0.151 nan 8.380 nan 0.000 0.437 24 A N 1.516 124.357 122.820 0.034 0.000 2.475 24 A HA 0.207 4.527 4.320 0.000 0.000 0.293 24 A C 0.593 178.191 177.584 0.024 0.000 1.252 24 A CA 0.017 52.067 52.037 0.022 0.000 0.920 24 A CB -0.377 18.632 19.000 0.015 0.000 1.125 24 A HN 0.308 nan 8.150 nan 0.000 0.528 25 K N 1.020 121.431 120.400 0.018 0.000 3.548 25 K HA -0.160 4.160 4.320 0.000 0.000 0.296 25 K C 0.634 177.243 176.600 0.015 0.000 1.324 25 K CA 0.797 57.092 56.287 0.013 0.000 0.976 25 K CB -1.957 30.551 32.500 0.013 0.000 1.294 25 K HN 2.425 nan 8.250 nan 0.000 0.464 26 G N 1.817 110.635 108.800 0.029 0.000 2.547 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 26 G C -0.120 174.802 174.900 0.037 0.000 0.871 26 G CA 0.665 45.780 45.100 0.024 0.000 1.142 26 G HN 0.271 nan 8.290 nan 0.000 0.362 27 E N 1.184 121.455 120.200 0.117 0.000 2.766 27 E HA 0.378 4.728 4.350 0.000 0.000 0.261 27 E C 1.882 178.547 176.600 0.109 0.000 1.427 27 E CA -0.306 56.161 56.400 0.111 0.000 1.085 27 E CB 0.422 30.197 29.700 0.125 0.000 1.074 27 E HN 0.391 nan 8.360 nan 0.000 0.651 28 K N 0.467 120.926 120.400 0.098 0.000 2.008 28 K HA -0.156 4.164 4.320 0.000 0.000 0.226 28 K C 1.206 177.874 176.600 0.113 0.000 0.994 28 K CA 1.826 58.157 56.287 0.074 0.000 1.069 28 K CB -0.305 32.228 32.500 0.056 0.000 0.760 28 K HN 0.505 nan 8.250 nan 0.000 0.465 29 R N -1.573 119.019 120.500 0.153 0.000 3.352 29 R HA 0.143 4.483 4.340 0.000 0.000 0.036 29 R C 0.526 176.902 176.300 0.126 0.000 0.806 29 R CA -0.113 56.111 56.100 0.207 0.000 2.826 29 R CB -0.886 29.479 30.300 0.109 0.000 1.183 29 R HN 0.153 nan 8.270 nan 0.000 0.505 30 L N 3.798 125.057 121.223 0.059 0.000 2.827 30 L HA 0.229 4.569 4.340 0.000 0.000 0.280 30 L C -0.454 176.406 176.870 -0.017 0.000 1.122 30 L CA 0.549 55.396 54.840 0.012 0.000 1.044 30 L CB -0.033 42.027 42.059 0.001 0.000 1.402 30 L HN 0.469 nan 8.230 nan 0.000 0.467 31 I N 5.703 126.248 120.570 -0.042 0.000 2.495 31 I HA 0.244 4.414 4.170 0.000 0.000 0.277 31 I C -0.060 175.989 176.117 -0.113 0.000 1.045 31 I CA -0.769 60.486 61.300 -0.075 0.000 1.135 31 I CB 0.399 38.335 38.000 -0.106 0.000 1.241 31 I HN 0.560 nan 8.210 nan 0.000 0.469 32 K N 3.935 124.235 120.400 -0.167 0.000 2.229 32 K HA 0.319 4.639 4.320 0.000 0.000 0.250 32 K C 0.049 176.521 176.600 -0.214 0.000 1.016 32 K CA 0.136 56.226 56.287 -0.328 0.000 0.866 32 K CB 0.607 32.813 32.500 -0.490 0.000 1.028 32 K HN 0.590 nan 8.250 nan 0.000 0.514 33 T N -1.449 112.885 114.554 -0.367 0.000 2.722 33 T HA 0.301 4.651 4.350 0.000 0.000 0.314 33 T C -1.605 172.948 174.700 -0.245 0.000 1.675 33 T CA -0.733 61.313 62.100 -0.089 0.000 1.003 33 T CB 0.596 69.465 68.868 0.001 0.000 1.602 33 T HN 0.719 nan 8.240 nan 0.000 0.496 34 W N 1.581 122.985 121.300 0.173 0.000 1.479 34 W HA 0.228 4.888 4.660 0.000 0.000 0.224 34 W C 0.899 177.531 176.519 0.189 0.000 0.799 34 W CA 0.073 57.514 57.345 0.161 0.000 1.149 34 W CB 0.157 29.642 29.460 0.042 0.000 0.935 34 W HN 0.774 nan 8.180 nan 0.000 0.454 35 S N 0.450 116.358 115.700 0.347 0.000 2.738 35 S HA 0.126 4.596 4.470 0.000 0.000 0.227 35 S C 1.339 176.026 174.600 0.145 0.000 1.311 35 S CA -0.565 57.779 58.200 0.240 0.000 1.249 35 S CB -0.239 63.040 63.200 0.132 0.000 1.030 35 S HN 0.351 nan 8.310 nan 0.000 0.512 36 R N 1.485 122.085 120.500 0.167 0.000 2.200 36 R HA -0.109 4.231 4.340 0.000 0.000 0.234 36 R C 1.054 177.435 176.300 0.135 0.000 1.127 36 R CA 1.110 57.291 56.100 0.135 0.000 0.989 36 R CB -0.644 29.740 30.300 0.139 0.000 0.869 36 R HN 0.532 nan 8.270 nan 0.000 0.459 37 R N 1.388 121.982 120.500 0.157 0.000 2.788 37 R HA 0.158 4.498 4.340 0.000 0.000 0.264 37 R C 0.048 176.468 176.300 0.201 0.000 1.267 37 R CA 0.159 56.377 56.100 0.197 0.000 1.213 37 R CB 0.038 30.456 30.300 0.196 0.000 1.256 37 R HN 0.331 nan 8.270 nan 0.000 0.556 38 S N -1.592 114.136 115.700 0.047 0.000 2.788 38 S HA 0.683 5.153 4.470 0.000 0.000 0.291 38 S C -0.171 174.231 174.600 -0.330 0.000 1.061 38 S CA -0.653 57.425 58.200 -0.204 0.000 0.923 38 S CB 1.407 64.502 63.200 -0.176 0.000 1.339 38 S HN 0.077 nan 8.310 nan 0.000 0.591 39 T N 0.576 114.884 114.554 -0.411 0.000 2.896 39 T HA 0.559 4.909 4.350 0.000 0.000 0.297 39 T C -0.814 173.792 174.700 -0.158 0.000 1.108 39 T CA -0.612 61.313 62.100 -0.291 0.000 1.004 39 T CB 1.106 69.711 68.868 -0.438 0.000 1.159 39 T HN 0.567 nan 8.240 nan 0.000 0.499 40 I N 2.369 122.898 120.570 -0.070 0.000 2.395 40 I HA 0.258 4.428 4.170 0.000 0.000 0.282 40 I C 0.040 176.127 176.117 -0.050 0.000 1.107 40 I CA -0.626 60.645 61.300 -0.048 0.000 1.210 40 I CB 0.404 38.404 38.000 0.000 0.000 1.456 40 I HN 0.280 nan 8.210 nan 0.000 0.504 41 V N 6.487 126.358 119.914 -0.072 0.000 2.999 41 V HA 0.059 4.179 4.120 0.000 0.000 0.307 41 V C -1.634 174.435 176.094 -0.042 0.000 1.084 41 V CA -0.950 61.316 62.300 -0.057 0.000 1.155 41 V CB 0.002 31.787 31.823 -0.063 0.000 0.975 41 V HN 0.454 nan 8.190 nan 0.000 0.490 42 P HA -0.018 nan 4.420 nan 0.000 0.273 42 P C 0.807 178.091 177.300 -0.026 0.000 1.252 42 P CA 0.523 63.607 63.100 -0.027 0.000 0.809 42 P CB 0.234 31.922 31.700 -0.020 0.000 1.017 43 E N -1.943 118.244 120.200 -0.022 0.000 4.174 43 E HA -0.287 4.063 4.350 0.000 0.000 0.374 43 E C 0.825 177.422 176.600 -0.005 0.000 0.582 43 E CA 0.938 57.330 56.400 -0.014 0.000 1.359 43 E CB -1.510 28.184 29.700 -0.011 0.000 1.820 43 E HN 0.151 nan 8.360 nan 0.000 0.388 44 M N 1.360 120.948 119.600 -0.019 0.000 2.419 44 M HA 0.103 4.583 4.480 0.000 0.000 0.264 44 M C 0.862 177.143 176.300 -0.032 0.000 1.082 44 M CA 1.236 56.531 55.300 -0.008 0.000 1.119 44 M CB -0.213 32.361 32.600 -0.043 0.000 1.398 44 M HN 0.317 nan 8.290 nan 0.000 0.453 45 V N -0.115 119.753 119.914 -0.076 0.000 2.839 45 V HA 0.205 4.325 4.120 0.000 0.000 0.296 45 V C 1.289 177.290 176.094 -0.155 0.000 1.239 45 V CA 0.515 62.733 62.300 -0.136 0.000 1.349 45 V CB -1.295 30.473 31.823 -0.092 0.000 0.852 45 V HN 0.793 nan 8.190 nan 0.000 0.504 46 G N 2.841 111.470 108.800 -0.285 0.000 2.420 46 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 46 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 46 G C 0.227 175.020 174.900 -0.179 0.000 1.117 46 G CA 0.383 45.355 45.100 -0.214 0.000 0.657 46 G HN 1.256 nan 8.290 nan 0.000 0.512 47 H N 3.262 122.247 119.070 -0.142 0.000 3.017 47 H HA 0.431 4.987 4.556 0.000 0.000 0.276 47 H C 0.978 176.236 175.328 -0.117 0.000 1.062 47 H CA 1.108 57.102 56.048 -0.091 0.000 1.486 47 H CB 0.333 30.049 29.762 -0.078 0.000 1.507 47 H HN 0.596 nan 8.280 nan 0.000 0.508 48 T N 2.463 117.087 114.554 0.116 0.000 2.910 48 T HA 0.539 4.889 4.350 0.000 0.000 0.293 48 T C 0.706 175.426 174.700 0.033 0.000 1.015 48 T CA -0.774 61.365 62.100 0.065 0.000 1.094 48 T CB 1.000 69.951 68.868 0.138 0.000 0.968 48 T HN 0.360 nan 8.240 nan 0.000 0.521 49 I N 1.332 121.895 120.570 -0.012 0.000 2.569 49 I HA 0.515 4.685 4.170 0.000 0.000 0.296 49 I C 0.282 176.382 176.117 -0.027 0.000 1.028 49 I CA -1.613 59.667 61.300 -0.033 0.000 1.082 49 I CB 2.050 40.022 38.000 -0.048 0.000 1.264 49 I HN 0.852 nan 8.210 nan 0.000 0.429 50 A N 6.405 129.189 122.820 -0.061 0.000 3.015 50 A HA 0.497 4.817 4.320 0.000 0.000 0.293 50 A C -0.066 177.500 177.584 -0.030 0.000 1.572 50 A CA -0.359 51.645 52.037 -0.056 0.000 1.274 50 A CB -0.695 18.197 19.000 -0.179 0.000 1.156 50 A HN 0.447 nan 8.150 nan 0.000 0.562 51 V N 1.289 121.215 119.914 0.020 0.000 2.715 51 V HA 0.003 4.123 4.120 0.000 0.000 0.299 51 V C 0.064 176.206 176.094 0.078 0.000 1.054 51 V CA -0.153 62.172 62.300 0.041 0.000 1.077 51 V CB 0.302 32.162 31.823 0.061 0.000 0.972 51 V HN 0.638 nan 8.190 nan 0.000 0.484 52 Y N 4.832 125.063 120.300 -0.114 0.000 2.477 52 Y HA 0.264 4.814 4.550 -0.000 0.000 0.349 52 Y C 1.274 177.150 175.900 -0.040 0.000 0.977 52 Y CA -1.433 56.574 58.100 -0.155 0.000 1.214 52 Y CB 0.577 38.873 38.460 -0.274 0.000 1.124 52 Y HN 0.813 nan 8.280 nan 0.000 0.521 53 N N 2.467 120.978 118.700 -0.315 0.000 2.515 53 N HA 0.144 4.884 4.740 0.000 0.000 0.191 53 N C 1.322 176.649 175.510 -0.305 0.000 1.182 53 N CA 0.750 53.666 53.050 -0.222 0.000 0.879 53 N CB 0.275 38.656 38.487 -0.176 0.000 0.984 53 N HN 0.841 nan 8.380 nan 0.000 0.453 54 G N -0.270 108.163 108.800 -0.611 0.000 2.284 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.216 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.216 54 G C 0.825 175.342 174.900 -0.638 0.000 1.009 54 G CA 0.341 45.203 45.100 -0.397 0.000 0.625 54 G HN 0.493 nan 8.290 nan 0.000 0.501 55 K N 0.417 120.360 120.400 -0.763 0.000 2.273 55 K HA 0.314 4.634 4.320 0.000 0.000 0.206 55 K C 1.170 177.444 176.600 -0.543 0.000 1.072 55 K CA 1.196 57.209 56.287 -0.457 0.000 0.953 55 K CB 0.135 32.499 32.500 -0.227 0.000 1.043 55 K HN 0.649 nan 8.250 nan 0.000 0.477 56 Q N -0.960 118.459 119.800 -0.635 0.000 2.831 56 Q HA 0.275 4.615 4.340 0.000 0.000 0.322 56 Q C -1.184 174.604 176.000 -0.352 0.000 0.923 56 Q CA -1.049 54.523 55.803 -0.387 0.000 0.767 56 Q CB 0.966 29.610 28.738 -0.157 0.000 1.469 56 Q HN 0.078 nan 8.270 nan 0.000 0.496 57 H N 0.887 119.983 119.070 0.044 0.000 2.668 57 H HA 0.337 4.893 4.556 0.000 0.000 0.303 57 H C -0.241 175.070 175.328 -0.029 0.000 1.074 57 H CA -0.281 55.759 56.048 -0.014 0.000 1.406 57 H CB 1.285 31.017 29.762 -0.051 0.000 1.442 57 H HN 0.474 nan 8.280 nan 0.000 0.482 58 V N 2.309 122.267 119.914 0.072 0.000 2.350 58 V HA 0.288 4.408 4.120 0.000 0.000 0.276 58 V C -2.273 173.848 176.094 0.045 0.000 1.028 58 V CA -2.367 59.959 62.300 0.043 0.000 0.860 58 V CB 1.499 33.338 31.823 0.026 0.000 0.990 58 V HN 0.518 nan 8.190 nan 0.000 0.453 59 P HA 0.058 nan 4.420 nan 0.000 0.252 59 P C -0.093 177.232 177.300 0.042 0.000 1.694 59 P CA 0.423 63.545 63.100 0.038 0.000 1.163 59 P CB 0.817 32.536 31.700 0.033 0.000 1.934 60 V N 5.554 125.487 119.914 0.031 0.000 2.408 60 V HA 0.162 4.282 4.120 0.000 0.000 0.267 60 V C -0.309 175.786 176.094 0.001 0.000 1.047 60 V CA -0.789 61.516 62.300 0.009 0.000 0.937 60 V CB -0.124 31.689 31.823 -0.017 0.000 0.999 60 V HN 0.244 nan 8.190 nan 0.000 0.472 61 Y N 6.540 126.767 120.300 -0.122 0.000 2.357 61 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 61 Y C -0.040 175.740 175.900 -0.199 0.000 1.260 61 Y CA -0.424 57.602 58.100 -0.122 0.000 1.425 61 Y CB 1.241 39.644 38.460 -0.094 0.000 1.326 61 Y HN 0.691 nan 8.280 nan 0.000 0.580 62 I N 3.642 123.671 120.570 -0.902 0.000 2.509 62 I HA 0.462 4.632 4.170 0.000 0.000 0.293 62 I C -0.636 175.003 176.117 -0.796 0.000 1.020 62 I CA 0.051 60.936 61.300 -0.691 0.000 1.088 62 I CB 1.772 39.519 38.000 -0.422 0.000 1.267 62 I HN 0.709 nan 8.210 nan 0.000 0.430 63 T N 4.232 118.538 114.554 -0.412 0.000 2.865 63 T HA 0.377 4.727 4.350 0.000 0.000 0.294 63 T C 0.723 175.362 174.700 -0.101 0.000 1.119 63 T CA 0.076 62.043 62.100 -0.222 0.000 1.007 63 T CB 1.000 69.826 68.868 -0.070 0.000 1.225 63 T HN 0.749 nan 8.240 nan 0.000 0.515 64 E N 2.418 122.590 120.200 -0.046 0.000 2.017 64 E HA -0.296 4.054 4.350 0.000 0.000 0.220 64 E C 1.515 178.131 176.600 0.027 0.000 1.032 64 E CA 1.988 58.382 56.400 -0.010 0.000 0.888 64 E CB -0.832 28.871 29.700 0.005 0.000 0.801 64 E HN 0.730 nan 8.360 nan 0.000 0.503 65 N N 2.526 121.257 118.700 0.051 0.000 2.217 65 N HA -0.278 4.462 4.740 0.000 0.000 0.195 65 N C 1.539 177.155 175.510 0.178 0.000 0.950 65 N CA 2.323 55.432 53.050 0.098 0.000 0.910 65 N CB -1.325 37.223 38.487 0.100 0.000 1.073 65 N HN 0.527 nan 8.380 nan 0.000 0.663 66 M N 0.638 120.363 119.600 0.207 0.000 2.429 66 M HA 0.300 4.780 4.480 0.000 0.000 0.334 66 M C 0.571 177.029 176.300 0.263 0.000 1.560 66 M CA -0.151 55.397 55.300 0.413 0.000 1.291 66 M CB 0.693 33.495 32.600 0.336 0.000 1.754 66 M HN 0.077 nan 8.290 nan 0.000 0.456 67 V N 1.682 121.725 119.914 0.215 0.000 4.213 67 V HA 0.411 4.531 4.120 0.000 0.000 0.179 67 V C 1.917 177.998 176.094 -0.021 0.000 1.148 67 V CA 0.814 63.143 62.300 0.048 0.000 1.346 67 V CB -1.035 30.785 31.823 -0.005 0.000 1.703 67 V HN 0.716 nan 8.190 nan 0.000 0.525 68 G N 0.870 109.576 108.800 -0.158 0.000 2.517 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.222 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.222 68 G C 0.772 175.605 174.900 -0.111 0.000 1.109 68 G CA 1.181 46.189 45.100 -0.153 0.000 0.746 68 G HN 0.734 nan 8.290 nan 0.000 0.576 69 H N 0.428 119.552 119.070 0.090 0.000 2.895 69 H HA 0.192 4.748 4.556 -0.000 0.000 0.371 69 H C 0.473 175.876 175.328 0.124 0.000 1.219 69 H CA 0.289 56.394 56.048 0.094 0.000 1.431 69 H CB 0.576 30.415 29.762 0.129 0.000 1.414 69 H HN 0.116 nan 8.280 nan 0.000 0.617 70 K N 1.092 121.635 120.400 0.238 0.000 2.416 70 K HA 0.276 4.596 4.320 0.000 0.000 0.244 70 K C 1.690 178.444 176.600 0.256 0.000 1.044 70 K CA -0.945 55.451 56.287 0.182 0.000 0.972 70 K CB 0.720 33.316 32.500 0.160 0.000 1.286 70 K HN 0.376 nan 8.250 nan 0.000 0.500 71 L N 0.548 121.877 121.223 0.178 0.000 2.209 71 L HA 0.004 4.344 4.340 0.000 0.000 0.207 71 L C 2.030 179.015 176.870 0.193 0.000 1.094 71 L CA 1.346 56.304 54.840 0.197 0.000 0.790 71 L CB -0.437 41.679 42.059 0.095 0.000 0.932 71 L HN 0.867 nan 8.230 nan 0.000 0.447 72 G N -0.869 108.014 108.800 0.138 0.000 2.484 72 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 72 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 72 G C 1.183 176.116 174.900 0.055 0.000 1.130 72 G CA 0.022 45.184 45.100 0.104 0.000 0.784 72 G HN 0.360 nan 8.290 nan 0.000 0.543 73 E N -0.662 119.548 120.200 0.016 0.000 2.296 73 E HA 0.225 4.575 4.350 0.000 0.000 0.196 73 E C -0.075 176.261 176.600 -0.441 0.000 1.143 73 E CA -0.340 55.953 56.400 -0.178 0.000 1.145 73 E CB -0.077 29.495 29.700 -0.214 0.000 1.215 73 E HN 0.381 nan 8.360 nan 0.000 0.447 74 F N -0.829 119.126 119.950 0.007 0.000 3.031 74 F HA 0.334 4.861 4.527 -0.000 0.000 0.365 74 F C -0.017 175.782 175.800 -0.002 0.000 1.128 74 F CA -0.293 57.705 58.000 -0.004 0.000 1.068 74 F CB 1.315 40.315 39.000 0.000 0.000 1.280 74 F HN 0.042 nan 8.300 nan 0.000 0.529 75 A N 2.302 125.200 122.820 0.130 0.000 2.646 75 A HA 0.611 4.931 4.320 0.000 0.000 0.312 75 A C -2.451 175.147 177.584 0.023 0.000 1.245 75 A CA -1.345 50.736 52.037 0.073 0.000 0.755 75 A CB -0.087 18.948 19.000 0.059 0.000 1.132 75 A HN -0.064 nan 8.150 nan 0.000 0.458 76 P HA 0.030 nan 4.420 nan 0.000 0.267 76 P C 0.567 177.857 177.300 -0.018 0.000 1.195 76 P CA 0.588 63.684 63.100 -0.006 0.000 0.773 76 P CB 0.629 32.327 31.700 -0.003 0.000 0.837 77 T N -1.601 112.941 114.554 -0.020 0.000 3.003 77 T HA 0.249 4.599 4.350 0.000 0.000 0.261 77 T C 0.771 175.458 174.700 -0.023 0.000 1.003 77 T CA -0.249 61.834 62.100 -0.029 0.000 0.917 77 T CB 0.418 69.274 68.868 -0.020 0.000 1.084 77 T HN 0.363 nan 8.240 nan 0.000 0.522 78 R N 0.576 121.070 120.500 -0.011 0.000 2.888 78 R HA 0.728 5.068 4.340 0.000 0.000 0.264 78 R C -1.154 175.155 176.300 0.015 0.000 1.045 78 R CA -0.785 55.315 56.100 0.001 0.000 0.962 78 R CB 1.672 31.974 30.300 0.003 0.000 1.210 78 R HN 0.026 nan 8.270 nan 0.000 0.479 79 T N 0.628 115.206 114.554 0.040 0.000 2.887 79 T HA 0.269 4.619 4.350 0.000 0.000 0.288 79 T C -1.052 173.745 174.700 0.161 0.000 1.021 79 T CA -0.506 61.638 62.100 0.074 0.000 1.000 79 T CB 0.789 69.695 68.868 0.063 0.000 1.034 79 T HN 0.717 nan 8.240 nan 0.000 0.467 80 Y N 2.028 122.322 120.300 -0.010 0.000 3.233 80 Y HA -0.252 4.298 4.550 -0.000 0.000 0.201 80 Y C 0.163 176.058 175.900 -0.008 0.000 1.486 80 Y CA -0.375 57.720 58.100 -0.008 0.000 1.326 80 Y CB -1.286 37.170 38.460 -0.007 0.000 1.460 80 Y HN 0.612 nan 8.280 nan 0.000 0.512 81 R N 1.018 121.432 120.500 -0.144 0.000 2.896 81 R HA 0.748 5.088 4.340 0.000 0.000 0.283 81 R C 1.065 177.182 176.300 -0.305 0.000 1.201 81 R CA 0.433 56.424 56.100 -0.183 0.000 1.178 81 R CB -0.042 30.201 30.300 -0.096 0.000 1.152 81 R HN 0.790 nan 8.270 nan 0.000 0.590 82 G N 0.000 108.672 108.800 -0.213 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925