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 1hr0_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 R N 1.166 121.675 120.500 0.015 0.000 2.577 3 R HA 0.789 5.129 4.340 0.000 0.000 0.269 3 R C 0.283 176.592 176.300 0.014 0.000 1.084 3 R CA -0.119 55.991 56.100 0.016 0.000 1.163 3 R CB 1.110 31.422 30.300 0.019 0.000 1.100 3 R HN 0.532 nan 8.270 nan 0.000 0.547 4 S N -0.150 115.561 115.700 0.017 0.000 2.578 4 S HA 0.458 4.928 4.470 0.000 0.000 0.272 4 S C -0.479 174.135 174.600 0.023 0.000 1.145 4 S CA -0.927 57.283 58.200 0.018 0.000 0.835 4 S CB 1.374 64.583 63.200 0.015 0.000 1.104 4 S HN 0.583 nan 8.310 nan 0.000 0.458 5 L N 0.063 121.302 121.223 0.027 0.000 1.492 5 L HA 0.471 4.811 4.340 0.000 0.000 0.135 5 L C 0.648 177.539 176.870 0.035 0.000 1.363 5 L CA -0.163 54.699 54.840 0.037 0.000 1.164 5 L CB -0.088 42.001 42.059 0.050 0.000 2.427 5 L HN 0.960 nan 8.230 nan 0.000 0.476 6 K N -0.099 120.319 120.400 0.030 0.000 8.070 6 K HA -0.029 4.291 4.320 0.000 0.000 0.189 6 K C -1.274 175.339 176.600 0.022 0.000 1.602 6 K CA 0.311 56.613 56.287 0.025 0.000 0.928 6 K CB -0.286 32.230 32.500 0.027 0.000 0.363 6 K HN 0.133 nan 8.250 nan 0.000 0.418 7 K N 0.429 120.843 120.400 0.023 0.000 2.664 7 K HA 0.604 4.924 4.320 0.000 0.000 0.234 7 K C -0.377 176.233 176.600 0.018 0.000 0.980 7 K CA -0.080 56.217 56.287 0.017 0.000 0.996 7 K CB 1.718 34.224 32.500 0.011 0.000 1.190 7 K HN 0.715 nan 8.250 nan 0.000 0.479 8 G N 1.856 110.668 108.800 0.019 0.000 2.587 8 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 8 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 8 G C -0.274 174.647 174.900 0.034 0.000 1.124 8 G CA -0.771 44.337 45.100 0.013 0.000 0.858 8 G HN 0.415 nan 8.290 nan 0.000 0.523 9 V N 0.248 120.189 119.914 0.045 0.000 2.992 9 V HA 0.127 4.247 4.120 0.000 0.000 0.294 9 V C 0.856 177.024 176.094 0.123 0.000 1.254 9 V CA 1.014 63.365 62.300 0.084 0.000 1.359 9 V CB 0.690 32.551 31.823 0.063 0.000 0.914 9 V HN 0.530 nan 8.190 nan 0.000 0.519 10 F N 4.381 124.336 119.950 0.008 0.000 2.443 10 F HA 0.683 5.210 4.527 0.000 0.000 0.335 10 F C -0.396 175.409 175.800 0.008 0.000 1.104 10 F CA -0.693 57.310 58.000 0.006 0.000 1.013 10 F CB 1.629 40.636 39.000 0.011 0.000 1.136 10 F HN 0.219 nan 8.300 nan 0.000 0.470 11 V N 4.070 124.266 119.914 0.471 0.000 2.559 11 V HA 0.086 4.206 4.120 0.000 0.000 0.289 11 V C -1.224 175.011 176.094 0.236 0.000 1.036 11 V CA -1.017 61.495 62.300 0.354 0.000 0.887 11 V CB 1.472 33.362 31.823 0.110 0.000 1.022 11 V HN 0.665 nan 8.190 nan 0.000 0.442 12 D N 3.575 124.280 120.400 0.508 0.000 2.426 12 D HA 0.080 4.720 4.640 0.000 0.000 0.261 12 D C 0.848 177.091 176.300 -0.095 0.000 1.245 12 D CA 0.256 54.380 54.000 0.207 0.000 0.917 12 D CB 0.815 41.723 40.800 0.181 0.000 1.123 12 D HN 0.767 nan 8.370 nan 0.000 0.508 13 D N 1.794 122.062 120.400 -0.220 0.000 2.400 13 D HA -0.187 4.453 4.640 0.000 0.000 0.242 13 D C 0.975 177.216 176.300 -0.098 0.000 1.077 13 D CA 0.583 54.494 54.000 -0.149 0.000 0.943 13 D CB -0.153 40.559 40.800 -0.145 0.000 0.882 13 D HN 0.514 nan 8.370 nan 0.000 0.529 14 H N 0.375 119.476 119.070 0.051 0.000 2.321 14 H HA -0.054 4.502 4.556 0.000 0.000 0.300 14 H C 1.886 177.230 175.328 0.027 0.000 1.087 14 H CA 1.641 57.713 56.048 0.040 0.000 1.319 14 H CB -0.052 29.751 29.762 0.069 0.000 1.379 14 H HN 0.348 nan 8.280 nan 0.000 0.501 15 L N -1.400 119.913 121.223 0.149 0.000 2.470 15 L HA 0.147 4.487 4.340 0.000 0.000 0.219 15 L C 2.199 179.072 176.870 0.004 0.000 1.071 15 L CA 0.469 55.346 54.840 0.063 0.000 0.850 15 L CB -1.166 40.935 42.059 0.069 0.000 1.040 15 L HN -0.040 nan 8.230 nan 0.000 0.475 16 L N 1.980 123.206 121.223 0.005 0.000 1.990 16 L HA -0.217 4.123 4.340 0.000 0.000 0.213 16 L C 2.465 179.318 176.870 -0.028 0.000 1.072 16 L CA 2.476 57.305 54.840 -0.018 0.000 0.755 16 L CB -0.837 41.202 42.059 -0.033 0.000 0.889 16 L HN 0.749 nan 8.230 nan 0.000 0.432 17 E N -1.356 118.828 120.200 -0.026 0.000 2.479 17 E HA -0.116 4.234 4.350 0.000 0.000 0.193 17 E C 1.736 178.326 176.600 -0.018 0.000 1.049 17 E CA 0.245 56.631 56.400 -0.023 0.000 0.870 17 E CB -0.188 29.497 29.700 -0.025 0.000 0.944 17 E HN 0.545 nan 8.360 nan 0.000 0.492 18 K N 0.873 121.261 120.400 -0.020 0.000 2.360 18 K HA 0.078 4.398 4.320 0.000 0.000 0.196 18 K C 1.602 178.161 176.600 -0.070 0.000 1.049 18 K CA 0.291 56.563 56.287 -0.024 0.000 1.049 18 K CB 0.861 33.360 32.500 -0.001 0.000 0.881 18 K HN 0.113 nan 8.250 nan 0.000 0.542 19 V N 1.505 121.358 119.914 -0.102 0.000 2.575 19 V HA -0.092 4.028 4.120 0.000 0.000 0.242 19 V C 1.786 177.814 176.094 -0.109 0.000 1.045 19 V CA 0.936 63.102 62.300 -0.224 0.000 1.065 19 V CB 0.041 31.712 31.823 -0.254 0.000 0.717 19 V HN 0.359 nan 8.190 nan 0.000 0.467 20 L N -0.224 120.977 121.223 -0.038 0.000 2.217 20 L HA 0.111 4.451 4.340 0.000 0.000 0.211 20 L C 2.261 179.138 176.870 0.013 0.000 1.107 20 L CA 2.133 56.979 54.840 0.010 0.000 0.783 20 L CB -1.570 40.491 42.059 0.002 0.000 0.919 20 L HN 0.437 nan 8.230 nan 0.000 0.442 21 E N 0.464 120.662 120.200 -0.004 0.000 2.338 21 E HA -0.124 4.226 4.350 0.000 0.000 0.197 21 E C 1.905 178.513 176.600 0.014 0.000 1.007 21 E CA 0.795 57.196 56.400 0.002 0.000 0.849 21 E CB -0.062 29.635 29.700 -0.006 0.000 0.774 21 E HN 0.694 nan 8.360 nan 0.000 0.506 22 L N 0.272 121.509 121.223 0.024 0.000 2.416 22 L HA 0.051 4.391 4.340 0.000 0.000 0.216 22 L C 1.327 178.253 176.870 0.093 0.000 1.098 22 L CA 0.020 54.897 54.840 0.063 0.000 0.840 22 L CB -0.075 42.038 42.059 0.090 0.000 0.981 22 L HN -0.035 nan 8.230 nan 0.000 0.462 23 N N 0.915 119.672 118.700 0.095 0.000 2.535 23 N HA 0.025 4.765 4.740 0.000 0.000 0.203 23 N C 1.165 176.697 175.510 0.037 0.000 1.301 23 N CA 0.680 53.777 53.050 0.079 0.000 0.859 23 N CB 0.482 39.017 38.487 0.081 0.000 1.055 23 N HN 0.301 nan 8.380 nan 0.000 0.457 24 A N -0.055 122.784 122.820 0.031 0.000 2.108 24 A HA 0.116 4.436 4.320 0.000 0.000 0.206 24 A C 1.194 178.786 177.584 0.014 0.000 1.212 24 A CA 0.368 52.415 52.037 0.018 0.000 0.843 24 A CB 0.394 19.402 19.000 0.014 0.000 0.902 24 A HN 0.047 nan 8.150 nan 0.000 0.477 25 K N -0.416 119.995 120.400 0.019 0.000 2.537 25 K HA 0.502 4.822 4.320 0.000 0.000 0.206 25 K C 0.876 177.482 176.600 0.010 0.000 1.041 25 K CA 0.490 56.785 56.287 0.013 0.000 1.090 25 K CB 0.672 33.181 32.500 0.015 0.000 0.833 25 K HN 0.559 nan 8.250 nan 0.000 0.493 26 G N 0.537 109.342 108.800 0.008 0.000 3.692 26 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 26 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 26 G C 0.114 175.005 174.900 -0.016 0.000 1.733 26 G CA 0.131 45.224 45.100 -0.013 0.000 1.144 26 G HN 0.199 nan 8.290 nan 0.000 0.602 27 E N 0.011 120.196 120.200 -0.025 0.000 4.369 27 E HA 0.710 5.060 4.350 0.000 0.000 0.215 27 E C 0.692 177.360 176.600 0.114 0.000 1.019 27 E CA 0.116 56.514 56.400 -0.004 0.000 1.158 27 E CB 0.787 30.337 29.700 -0.251 0.000 1.929 27 E HN 0.658 nan 8.360 nan 0.000 0.426 28 K N -0.634 119.824 120.400 0.096 0.000 1.827 28 K HA 0.370 4.690 4.320 0.000 0.000 0.258 28 K C -1.046 175.583 176.600 0.049 0.000 0.587 28 K CA -0.347 55.984 56.287 0.074 0.000 0.419 28 K CB 0.978 33.529 32.500 0.085 0.000 1.747 28 K HN 0.109 nan 8.250 nan 0.000 0.564 29 R N 1.500 122.026 120.500 0.043 0.000 2.928 29 R HA 0.401 4.741 4.340 0.000 0.000 0.248 29 R C -1.378 174.935 176.300 0.022 0.000 1.796 29 R CA -0.325 55.792 56.100 0.028 0.000 1.477 29 R CB 0.640 30.952 30.300 0.020 0.000 1.484 29 R HN 0.557 nan 8.270 nan 0.000 0.623 30 L N 2.173 123.411 121.223 0.025 0.000 0.610 30 L HA -0.183 4.157 4.340 0.000 0.000 0.357 30 L C -1.372 175.492 176.870 -0.011 0.000 1.004 30 L CA 0.186 55.030 54.840 0.007 0.000 1.222 30 L CB 0.162 42.223 42.059 0.004 0.000 0.146 30 L HN 0.400 nan 8.230 nan 0.000 0.122 31 I N 3.565 124.119 120.570 -0.025 0.000 2.647 31 I HA 0.436 4.606 4.170 0.000 0.000 0.295 31 I C -0.232 175.854 176.117 -0.053 0.000 1.078 31 I CA -0.420 60.858 61.300 -0.037 0.000 1.048 31 I CB 1.927 39.897 38.000 -0.050 0.000 1.239 31 I HN 0.487 nan 8.210 nan 0.000 0.421 32 K N 2.172 122.525 120.400 -0.077 0.000 2.449 32 K HA 0.635 4.955 4.320 0.000 0.000 0.257 32 K C -0.585 176.008 176.600 -0.012 0.000 0.989 32 K CA -0.460 55.703 56.287 -0.206 0.000 0.916 32 K CB 1.879 34.064 32.500 -0.525 0.000 1.136 32 K HN 0.524 nan 8.250 nan 0.000 0.439 33 T N 1.919 116.512 114.554 0.065 0.000 2.885 33 T HA 0.289 4.639 4.350 0.000 0.000 0.285 33 T C -0.354 174.519 174.700 0.288 0.000 1.019 33 T CA -0.718 61.541 62.100 0.265 0.000 1.010 33 T CB 0.589 69.578 68.868 0.201 0.000 1.022 33 T HN 0.778 nan 8.240 nan 0.000 0.466 34 W N 2.306 123.663 121.300 0.094 0.000 3.278 34 W HA 0.202 4.862 4.660 0.000 0.000 0.308 34 W C 1.166 177.754 176.519 0.116 0.000 1.253 34 W CA -0.485 56.924 57.345 0.106 0.000 1.759 34 W CB 0.547 30.003 29.460 -0.007 0.000 1.093 34 W HN 0.492 nan 8.180 nan 0.000 0.648 35 S N 1.691 117.592 115.700 0.336 0.000 3.729 35 S HA 0.108 4.578 4.470 0.000 0.000 0.235 35 S C 1.311 176.019 174.600 0.180 0.000 1.367 35 S CA -0.471 57.888 58.200 0.266 0.000 0.907 35 S CB -0.214 63.192 63.200 0.342 0.000 1.471 35 S HN 0.292 nan 8.310 nan 0.000 0.476 36 R N 2.249 122.837 120.500 0.147 0.000 2.323 36 R HA 0.153 4.493 4.340 0.000 0.000 0.198 36 R C 1.671 178.018 176.300 0.079 0.000 0.988 36 R CA -0.095 56.072 56.100 0.111 0.000 1.041 36 R CB -0.046 30.307 30.300 0.089 0.000 0.926 36 R HN 0.309 nan 8.270 nan 0.000 0.476 37 R N 1.867 122.397 120.500 0.051 0.000 2.064 37 R HA -0.022 4.318 4.340 0.000 0.000 0.228 37 R C 1.072 177.340 176.300 -0.054 0.000 1.144 37 R CA 1.323 57.391 56.100 -0.054 0.000 0.932 37 R CB -0.912 29.297 30.300 -0.152 0.000 0.833 37 R HN 0.346 nan 8.270 nan 0.000 0.429 38 S N 1.578 117.292 115.700 0.024 0.000 2.643 38 S HA -0.058 4.412 4.470 0.000 0.000 0.310 38 S C 0.095 174.768 174.600 0.123 0.000 1.253 38 S CA 0.002 58.283 58.200 0.134 0.000 1.047 38 S CB 0.120 63.436 63.200 0.194 0.000 0.767 38 S HN 0.176 nan 8.310 nan 0.000 0.498 39 T N 3.635 118.280 114.554 0.151 0.000 2.869 39 T HA 0.318 4.668 4.350 0.000 0.000 0.295 39 T C 0.560 175.321 174.700 0.102 0.000 0.987 39 T CA -0.446 61.728 62.100 0.123 0.000 1.109 39 T CB 0.122 69.061 68.868 0.118 0.000 0.932 39 T HN 0.565 nan 8.240 nan 0.000 0.518 40 I N 4.184 124.808 120.570 0.091 0.000 2.517 40 I HA 0.192 4.362 4.170 0.000 0.000 0.285 40 I C 0.515 176.656 176.117 0.040 0.000 1.106 40 I CA -0.228 61.103 61.300 0.051 0.000 1.402 40 I CB 0.333 38.345 38.000 0.021 0.000 1.399 40 I HN 0.348 nan 8.210 nan 0.000 0.535 41 V N 4.497 124.431 119.914 0.032 0.000 2.815 41 V HA 0.464 4.584 4.120 0.000 0.000 0.314 41 V C -2.120 173.988 176.094 0.024 0.000 1.064 41 V CA -1.908 60.408 62.300 0.027 0.000 0.952 41 V CB 1.252 33.091 31.823 0.026 0.000 1.020 41 V HN 0.433 nan 8.190 nan 0.000 0.439 42 P HA -0.301 nan 4.420 nan 0.000 0.219 42 P C 1.620 178.938 177.300 0.031 0.000 1.159 42 P CA 2.661 65.774 63.100 0.021 0.000 0.944 42 P CB -0.032 31.678 31.700 0.016 0.000 0.792 43 E N -0.598 119.623 120.200 0.036 0.000 2.236 43 E HA -0.248 4.102 4.350 0.000 0.000 0.205 43 E C 1.830 178.508 176.600 0.131 0.000 1.028 43 E CA 1.627 58.065 56.400 0.063 0.000 0.827 43 E CB -1.433 28.296 29.700 0.048 0.000 0.735 43 E HN 0.388 nan 8.360 nan 0.000 0.470 44 M N 1.062 120.719 119.600 0.095 0.000 2.394 44 M HA -0.014 4.466 4.480 0.000 0.000 0.264 44 M C 0.771 177.141 176.300 0.116 0.000 1.073 44 M CA 0.256 55.628 55.300 0.121 0.000 1.111 44 M CB 0.020 32.634 32.600 0.023 0.000 1.401 44 M HN -0.145 nan 8.290 nan 0.000 0.448 45 V N 0.536 120.473 119.914 0.037 0.000 3.367 45 V HA 0.017 4.137 4.120 0.000 0.000 0.304 45 V C 1.648 177.655 176.094 -0.146 0.000 1.131 45 V CA 1.170 63.450 62.300 -0.033 0.000 1.233 45 V CB -0.085 31.732 31.823 -0.009 0.000 1.021 45 V HN 0.766 nan 8.190 nan 0.000 0.497 46 G N 0.266 108.927 108.800 -0.230 0.000 2.451 46 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 46 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 46 G C 0.513 175.063 174.900 -0.584 0.000 1.033 46 G CA 0.757 45.625 45.100 -0.387 0.000 0.633 46 G HN 0.795 nan 8.290 nan 0.000 0.537 47 H N 0.344 119.207 119.070 -0.344 0.000 2.326 47 H HA 0.489 5.045 4.556 0.000 0.000 0.358 47 H C 0.062 175.170 175.328 -0.366 0.000 1.834 47 H CA 1.268 57.147 56.048 -0.281 0.000 1.427 47 H CB 0.329 29.994 29.762 -0.161 0.000 1.638 47 H HN 0.190 nan 8.280 nan 0.000 0.567 48 T N 1.747 116.288 114.554 -0.022 0.000 3.348 48 T HA 0.316 4.666 4.350 0.000 0.000 0.328 48 T C -0.061 174.628 174.700 -0.018 0.000 0.913 48 T CA -0.499 61.566 62.100 -0.059 0.000 1.043 48 T CB 0.105 68.951 68.868 -0.036 0.000 1.021 48 T HN 0.276 nan 8.240 nan 0.000 0.461 49 I N 2.471 123.028 120.570 -0.021 0.000 2.321 49 I HA 0.622 4.792 4.170 0.000 0.000 0.291 49 I C 0.603 176.731 176.117 0.018 0.000 0.998 49 I CA -1.051 60.244 61.300 -0.009 0.000 1.227 49 I CB 1.432 39.426 38.000 -0.010 0.000 1.368 49 I HN 0.589 nan 8.210 nan 0.000 0.466 50 A N 7.326 130.158 122.820 0.019 0.000 2.343 50 A HA 0.575 4.895 4.320 0.000 0.000 0.305 50 A C -0.082 177.562 177.584 0.101 0.000 1.308 50 A CA -0.399 51.669 52.037 0.053 0.000 0.949 50 A CB 0.084 19.106 19.000 0.036 0.000 1.148 50 A HN 0.511 nan 8.150 nan 0.000 0.545 51 V N 2.634 122.605 119.914 0.095 0.000 2.686 51 V HA 0.152 4.272 4.120 0.000 0.000 0.295 51 V C 0.015 176.124 176.094 0.025 0.000 1.057 51 V CA -0.581 61.771 62.300 0.086 0.000 1.012 51 V CB 0.854 32.727 31.823 0.083 0.000 1.006 51 V HN 0.729 nan 8.190 nan 0.000 0.477 52 Y N 2.706 122.829 120.300 -0.295 0.000 2.319 52 Y HA 0.226 4.776 4.550 0.000 0.000 0.328 52 Y C 1.325 177.052 175.900 -0.289 0.000 1.133 52 Y CA -0.718 57.035 58.100 -0.577 0.000 1.265 52 Y CB 0.786 38.688 38.460 -0.930 0.000 1.218 52 Y HN 0.716 nan 8.280 nan 0.000 0.508 53 N N 2.404 120.750 118.700 -0.590 0.000 2.392 53 N HA 0.143 4.883 4.740 0.000 0.000 0.177 53 N C 0.708 175.886 175.510 -0.552 0.000 1.066 53 N CA 0.522 53.319 53.050 -0.421 0.000 0.895 53 N CB 0.393 38.680 38.487 -0.333 0.000 0.988 53 N HN 0.949 nan 8.380 nan 0.000 0.457 54 G N 1.276 109.356 108.800 -1.199 0.000 2.175 54 G HA2 -0.206 3.754 3.960 0.000 0.000 0.182 54 G HA3 -0.206 3.754 3.960 0.000 0.000 0.182 54 G C 0.542 174.852 174.900 -0.984 0.000 1.003 54 G CA 0.376 44.914 45.100 -0.937 0.000 0.666 54 G HN 0.343 nan 8.290 nan 0.000 0.506 55 K N -1.613 118.026 120.400 -1.269 0.000 2.937 55 K HA 0.210 4.530 4.320 0.000 0.000 0.194 55 K C 0.049 176.443 176.600 -0.343 0.000 1.589 55 K CA 0.124 56.089 56.287 -0.537 0.000 1.303 55 K CB 0.233 32.563 32.500 -0.284 0.000 1.864 55 K HN 0.198 nan 8.250 nan 0.000 0.608 56 Q N 0.108 119.644 119.800 -0.440 0.000 2.495 56 Q HA 0.312 4.652 4.340 0.000 0.000 0.283 56 Q C -1.044 174.823 176.000 -0.222 0.000 1.097 56 Q CA -0.522 55.177 55.803 -0.174 0.000 0.836 56 Q CB 1.461 30.137 28.738 -0.103 0.000 1.426 56 Q HN 0.271 nan 8.270 nan 0.000 0.459 57 H N 1.030 120.113 119.070 0.023 0.000 2.697 57 H HA 0.279 4.835 4.556 0.000 0.000 0.270 57 H C -0.455 174.857 175.328 -0.028 0.000 1.188 57 H CA -0.289 55.739 56.048 -0.033 0.000 1.322 57 H CB 0.655 30.356 29.762 -0.102 0.000 1.405 57 H HN 0.278 nan 8.280 nan 0.000 0.502 58 V N 2.706 122.651 119.914 0.053 0.000 2.427 58 V HA 0.270 4.390 4.120 0.000 0.000 0.268 58 V C -2.268 173.865 176.094 0.065 0.000 1.046 58 V CA -1.919 60.409 62.300 0.047 0.000 0.970 58 V CB 0.768 32.605 31.823 0.024 0.000 1.001 58 V HN 0.385 nan 8.190 nan 0.000 0.476 59 P HA 0.178 nan 4.420 nan 0.000 0.267 59 P C -0.575 176.770 177.300 0.075 0.000 1.209 59 P CA 0.165 63.302 63.100 0.061 0.000 0.763 59 P CB 1.377 33.111 31.700 0.057 0.000 0.816 60 V N 5.725 125.680 119.914 0.069 0.000 2.444 60 V HA 0.171 4.291 4.120 0.000 0.000 0.294 60 V C -0.348 175.790 176.094 0.074 0.000 1.022 60 V CA -0.833 61.514 62.300 0.079 0.000 0.850 60 V CB 1.468 33.324 31.823 0.054 0.000 0.992 60 V HN 0.460 nan 8.190 nan 0.000 0.426 61 Y N 6.338 126.629 120.300 -0.014 0.000 2.539 61 Y HA 0.477 5.027 4.550 0.000 0.000 0.352 61 Y C 0.125 175.987 175.900 -0.064 0.000 1.004 61 Y CA -0.548 57.540 58.100 -0.020 0.000 1.278 61 Y CB 0.876 39.332 38.460 -0.006 0.000 1.136 61 Y HN 0.661 nan 8.280 nan 0.000 0.528 62 I N 7.066 127.577 120.570 -0.098 0.000 2.471 62 I HA 0.218 4.388 4.170 0.000 0.000 0.286 62 I C -0.428 175.696 176.117 0.012 0.000 1.079 62 I CA 0.522 61.766 61.300 -0.094 0.000 1.398 62 I CB 0.389 38.309 38.000 -0.134 0.000 1.403 62 I HN 0.642 nan 8.210 nan 0.000 0.530 63 T N 5.139 119.747 114.554 0.089 0.000 2.926 63 T HA 0.283 4.633 4.350 0.000 0.000 0.289 63 T C 0.711 175.455 174.700 0.074 0.000 1.054 63 T CA -0.334 61.854 62.100 0.147 0.000 1.015 63 T CB 1.637 70.613 68.868 0.180 0.000 1.167 63 T HN 0.629 nan 8.240 nan 0.000 0.526 64 E N 1.834 122.079 120.200 0.076 0.000 2.031 64 E HA -0.177 4.173 4.350 0.000 0.000 0.193 64 E C 1.970 178.614 176.600 0.073 0.000 0.994 64 E CA 1.643 58.078 56.400 0.058 0.000 0.800 64 E CB -0.234 29.494 29.700 0.048 0.000 0.752 64 E HN 0.644 nan 8.360 nan 0.000 0.447 65 N N 1.061 119.813 118.700 0.087 0.000 2.580 65 N HA -0.226 4.514 4.740 0.000 0.000 0.193 65 N C 0.756 176.378 175.510 0.187 0.000 1.075 65 N CA 1.413 54.530 53.050 0.111 0.000 0.921 65 N CB -0.602 37.947 38.487 0.102 0.000 0.950 65 N HN 0.478 nan 8.380 nan 0.000 0.449 66 M N -2.788 116.933 119.600 0.201 0.000 3.101 66 M HA 0.416 4.896 4.480 0.000 0.000 0.307 66 M C -0.501 175.946 176.300 0.245 0.000 1.315 66 M CA -0.600 54.942 55.300 0.403 0.000 0.734 66 M CB 1.141 33.924 32.600 0.304 0.000 1.392 66 M HN -0.295 nan 8.290 nan 0.000 0.496 67 V N 1.010 120.983 119.914 0.099 0.000 2.325 67 V HA 0.098 4.218 4.120 0.000 0.000 0.229 67 V C 2.477 178.567 176.094 -0.007 0.000 1.062 67 V CA 2.369 64.688 62.300 0.032 0.000 1.039 67 V CB -0.897 30.933 31.823 0.010 0.000 0.667 67 V HN 0.814 nan 8.190 nan 0.000 0.474 68 G N 0.662 109.400 108.800 -0.103 0.000 2.728 68 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 68 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 68 G C 0.716 175.586 174.900 -0.050 0.000 1.123 68 G CA 1.419 46.449 45.100 -0.117 0.000 0.755 68 G HN 0.632 nan 8.290 nan 0.000 0.622 69 H N 0.201 119.370 119.070 0.165 0.000 3.025 69 H HA 0.107 4.663 4.556 0.000 0.000 0.365 69 H C 0.258 175.728 175.328 0.236 0.000 1.204 69 H CA 0.695 56.892 56.048 0.247 0.000 1.406 69 H CB 0.283 30.353 29.762 0.513 0.000 1.355 69 H HN 0.241 nan 8.280 nan 0.000 0.610 70 K N 2.624 123.254 120.400 0.384 0.000 2.499 70 K HA 0.182 4.502 4.320 0.000 0.000 0.215 70 K C 1.042 177.811 176.600 0.283 0.000 1.041 70 K CA -0.234 56.203 56.287 0.250 0.000 1.031 70 K CB 0.924 33.508 32.500 0.140 0.000 1.479 70 K HN 0.443 nan 8.250 nan 0.000 0.518 71 L N 0.404 121.809 121.223 0.302 0.000 3.277 71 L HA -0.453 3.887 4.340 0.000 0.000 0.197 71 L C 2.170 179.255 176.870 0.359 0.000 4.141 71 L CA 2.052 57.057 54.840 0.276 0.000 0.523 71 L CB -1.574 40.572 42.059 0.144 0.000 3.225 71 L HN 0.844 nan 8.230 nan 0.000 0.397 72 G N -1.021 107.902 108.800 0.205 0.000 2.517 72 G HA2 -0.268 3.692 3.960 0.000 0.000 0.222 72 G HA3 -0.268 3.692 3.960 0.000 0.000 0.222 72 G C 1.141 176.091 174.900 0.084 0.000 1.109 72 G CA 1.242 46.417 45.100 0.125 0.000 0.746 72 G HN 0.671 nan 8.290 nan 0.000 0.576 73 E N -0.627 119.620 120.200 0.079 0.000 2.463 73 E HA -0.037 4.313 4.350 0.000 0.000 0.201 73 E C 0.893 177.184 176.600 -0.515 0.000 1.045 73 E CA 0.368 56.631 56.400 -0.229 0.000 0.872 73 E CB -0.113 29.372 29.700 -0.359 0.000 0.797 73 E HN 0.639 nan 8.360 nan 0.000 0.538 74 F N -0.602 119.339 119.950 -0.015 0.000 2.661 74 F HA 0.330 4.857 4.527 0.000 0.000 0.306 74 F C 0.556 176.349 175.800 -0.011 0.000 1.094 74 F CA -0.388 57.603 58.000 -0.015 0.000 1.254 74 F CB 0.964 39.967 39.000 0.005 0.000 1.040 74 F HN -0.189 nan 8.300 nan 0.000 0.562 75 A N 2.235 125.114 122.820 0.098 0.000 2.709 75 A HA 0.501 4.821 4.320 0.000 0.000 0.332 75 A C -2.456 175.117 177.584 -0.019 0.000 1.241 75 A CA -1.486 50.575 52.037 0.040 0.000 0.782 75 A CB -0.305 18.718 19.000 0.037 0.000 1.109 75 A HN -0.099 nan 8.150 nan 0.000 0.472 76 P HA -0.053 nan 4.420 nan 0.000 0.263 76 P C 0.661 177.926 177.300 -0.059 0.000 1.175 76 P CA 0.582 63.653 63.100 -0.048 0.000 0.761 76 P CB 1.060 32.737 31.700 -0.037 0.000 0.794 77 T N 1.878 116.396 114.554 -0.061 0.000 2.939 77 T HA 0.018 4.368 4.350 0.000 0.000 0.254 77 T C 1.032 175.690 174.700 -0.070 0.000 1.041 77 T CA 0.478 62.532 62.100 -0.077 0.000 1.142 77 T CB 0.053 68.881 68.868 -0.067 0.000 0.874 77 T HN 0.578 nan 8.240 nan 0.000 0.452 78 R N 0.253 120.726 120.500 -0.044 0.000 2.902 78 R HA 0.665 5.005 4.340 0.000 0.000 0.258 78 R C -1.123 175.178 176.300 0.001 0.000 1.071 78 R CA -0.717 55.366 56.100 -0.027 0.000 1.024 78 R CB 1.032 31.320 30.300 -0.021 0.000 1.184 78 R HN -0.052 nan 8.270 nan 0.000 0.492 79 T N 1.075 115.640 114.554 0.018 0.000 2.895 79 T HA 0.458 4.808 4.350 0.000 0.000 0.283 79 T C -1.540 173.236 174.700 0.127 0.000 1.014 79 T CA -0.378 61.747 62.100 0.041 0.000 1.037 79 T CB 0.749 69.621 68.868 0.007 0.000 1.006 79 T HN 0.557 nan 8.240 nan 0.000 0.468 80 Y N 2.455 122.736 120.300 -0.031 0.000 2.565 80 Y HA 0.528 5.078 4.550 0.000 0.000 0.330 80 Y C -0.167 175.719 175.900 -0.023 0.000 1.150 80 Y CA -1.220 56.864 58.100 -0.026 0.000 1.055 80 Y CB 1.151 39.594 38.460 -0.027 0.000 1.337 80 Y HN 0.969 nan 8.280 nan 0.000 0.457 81 R N 0.000 119.792 120.500 -1.181 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.540 56.100 -0.934 0.000 0.921 81 R CB 0.000 29.622 30.300 -1.130 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535