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 3oi0_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 0.000 174.578 174.600 -0.037 0.000 1.055 4 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 4 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 5 L N 2.416 123.619 121.223 -0.034 0.000 0.735 5 L HA -0.091 4.249 4.340 -0.000 0.000 0.364 5 L C 0.094 176.999 176.870 0.058 0.000 1.004 5 L CA 1.081 55.935 54.840 0.022 0.000 1.222 5 L CB -0.116 41.991 42.059 0.080 0.000 0.325 5 L HN 0.729 nan 8.230 nan 0.000 0.197 6 K N 1.603 122.031 120.400 0.048 0.000 2.603 6 K HA 0.165 4.485 4.320 -0.000 0.000 0.216 6 K C 0.957 177.580 176.600 0.037 0.000 1.562 6 K CA -0.037 56.273 56.287 0.039 0.000 1.012 6 K CB 0.387 32.900 32.500 0.022 0.000 1.280 6 K HN 0.371 nan 8.250 nan 0.000 0.620 7 K N 1.165 121.589 120.400 0.041 0.000 2.244 7 K HA 0.329 4.649 4.320 -0.000 0.000 0.200 7 K C 1.043 177.670 176.600 0.045 0.000 1.052 7 K CA 1.204 57.512 56.287 0.035 0.000 0.980 7 K CB 0.286 32.803 32.500 0.027 0.000 0.838 7 K HN 0.298 nan 8.250 nan 0.000 0.481 8 G N -1.571 107.272 108.800 0.071 0.000 3.107 8 G HA2 0.427 4.387 3.960 -0.000 0.000 0.232 8 G HA3 0.427 4.387 3.960 -0.000 0.000 0.232 8 G C -0.273 174.697 174.900 0.117 0.000 1.339 8 G CA -0.344 44.806 45.100 0.084 0.000 1.033 8 G HN -0.119 nan 8.290 nan 0.000 0.567 9 V N -0.281 119.694 119.914 0.102 0.000 3.411 9 V HA 0.146 4.266 4.120 -0.000 0.000 0.287 9 V C 0.990 176.969 176.094 -0.191 0.000 1.543 9 V CA 0.664 62.970 62.300 0.009 0.000 1.028 9 V CB -0.985 30.778 31.823 -0.100 0.000 0.840 9 V HN 1.243 nan 8.190 nan 0.000 0.435 10 F N -0.581 119.367 119.950 -0.004 0.000 3.106 10 F HA -0.248 4.279 4.527 -0.000 0.000 0.281 10 F C -0.097 175.697 175.800 -0.009 0.000 0.869 10 F CA 0.540 58.538 58.000 -0.002 0.000 1.014 10 F CB -2.101 36.902 39.000 0.005 0.000 1.131 10 F HN 0.087 nan 8.300 nan 0.000 0.546 11 V N 2.584 122.283 119.914 -0.359 0.000 2.488 11 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 11 V C 0.496 176.482 176.094 -0.180 0.000 1.046 11 V CA -0.355 61.740 62.300 -0.341 0.000 0.986 11 V CB 0.605 32.236 31.823 -0.321 0.000 0.989 11 V HN 0.298 nan 8.190 nan 0.000 0.475 12 D N 4.626 124.916 120.400 -0.183 0.000 2.455 12 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 12 D C 0.500 176.621 176.300 -0.299 0.000 1.138 12 D CA 0.360 54.209 54.000 -0.252 0.000 0.877 12 D CB 0.734 41.290 40.800 -0.406 0.000 1.187 12 D HN 0.580 nan 8.370 nan 0.000 0.451 13 D N 0.679 120.948 120.400 -0.218 0.000 2.370 13 D HA -0.034 4.606 4.640 -0.000 0.000 0.230 13 D C 0.748 177.021 176.300 -0.045 0.000 1.143 13 D CA 0.098 54.033 54.000 -0.110 0.000 0.834 13 D CB 0.207 40.988 40.800 -0.032 0.000 0.944 13 D HN 0.575 nan 8.370 nan 0.000 0.504 14 H N -1.071 118.005 119.070 0.010 0.000 2.592 14 H HA 0.161 4.717 4.556 -0.000 0.000 0.279 14 H C 1.241 176.577 175.328 0.013 0.000 1.089 14 H CA -0.400 55.657 56.048 0.014 0.000 1.150 14 H CB 0.656 30.435 29.762 0.030 0.000 1.575 14 H HN 0.047 nan 8.280 nan 0.000 0.547 15 L N 0.176 121.335 121.223 -0.106 0.000 2.433 15 L HA 0.069 4.409 4.340 -0.000 0.000 0.200 15 L C 2.042 178.872 176.870 -0.066 0.000 1.059 15 L CA 0.355 55.155 54.840 -0.066 0.000 0.835 15 L CB -0.601 41.394 42.059 -0.106 0.000 1.076 15 L HN 0.177 nan 8.230 nan 0.000 0.481 16 L N 0.234 121.408 121.223 -0.081 0.000 2.201 16 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 16 L C 2.449 179.290 176.870 -0.049 0.000 1.105 16 L CA 1.355 56.154 54.840 -0.069 0.000 0.775 16 L CB -0.632 41.385 42.059 -0.070 0.000 0.913 16 L HN 0.323 nan 8.230 nan 0.000 0.440 17 E N -0.343 119.840 120.200 -0.028 0.000 2.170 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 17 E C 1.683 178.273 176.600 -0.016 0.000 0.981 17 E CA 0.495 56.889 56.400 -0.011 0.000 0.830 17 E CB 0.264 29.975 29.700 0.018 0.000 0.775 17 E HN 0.105 nan 8.360 nan 0.000 0.470 18 K N -0.291 120.101 120.400 -0.014 0.000 2.374 18 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 18 K C 0.507 177.062 176.600 -0.074 0.000 1.023 18 K CA 0.220 56.492 56.287 -0.025 0.000 1.103 18 K CB 0.889 33.392 32.500 0.006 0.000 0.848 18 K HN -0.000 nan 8.250 nan 0.000 0.528 19 V N 0.294 120.150 119.914 -0.097 0.000 3.398 19 V HA 0.164 4.284 4.120 -0.000 0.000 0.298 19 V C 0.992 176.995 176.094 -0.152 0.000 1.496 19 V CA -0.055 62.141 62.300 -0.173 0.000 1.044 19 V CB 0.297 32.014 31.823 -0.176 0.000 0.880 19 V HN 0.124 nan 8.190 nan 0.000 0.443 20 L N 0.656 121.823 121.223 -0.094 0.000 2.556 20 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 20 L C 2.293 179.128 176.870 -0.057 0.000 1.089 20 L CA 0.915 55.714 54.840 -0.069 0.000 0.864 20 L CB 0.294 42.325 42.059 -0.048 0.000 1.067 20 L HN 0.499 nan 8.230 nan 0.000 0.477 21 E N -0.438 119.727 120.200 -0.059 0.000 2.447 21 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 21 E C 1.885 178.451 176.600 -0.057 0.000 1.028 21 E CA 0.239 56.612 56.400 -0.045 0.000 0.876 21 E CB 0.281 29.962 29.700 -0.032 0.000 0.885 21 E HN 0.217 nan 8.360 nan 0.000 0.500 22 L N 1.333 122.496 121.223 -0.101 0.000 2.529 22 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 22 L C 1.458 178.245 176.870 -0.139 0.000 1.113 22 L CA 0.849 55.607 54.840 -0.137 0.000 0.861 22 L CB -0.542 41.372 42.059 -0.241 0.000 1.012 22 L HN 0.252 nan 8.230 nan 0.000 0.461 23 N N 0.541 119.174 118.700 -0.111 0.000 2.467 23 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 23 N C 0.813 176.317 175.510 -0.011 0.000 1.106 23 N CA 0.442 53.467 53.050 -0.042 0.000 0.892 23 N CB 0.196 38.657 38.487 -0.042 0.000 0.969 23 N HN 0.172 nan 8.380 nan 0.000 0.454 24 A N 0.890 123.698 122.820 -0.019 0.000 2.981 24 A HA 0.260 4.580 4.320 -0.000 0.000 0.280 24 A C 0.551 178.138 177.584 0.005 0.000 1.743 24 A CA -0.163 51.870 52.037 -0.007 0.000 1.430 24 A CB -0.730 18.263 19.000 -0.012 0.000 1.085 24 A HN 0.472 nan 8.150 nan 0.000 0.597 25 K N -0.238 120.171 120.400 0.014 0.000 3.448 25 K HA -0.171 4.149 4.320 -0.000 0.000 0.292 25 K C 0.722 177.347 176.600 0.042 0.000 0.847 25 K CA 0.968 57.268 56.287 0.022 0.000 1.278 25 K CB -1.788 30.722 32.500 0.016 0.000 1.266 25 K HN 2.152 nan 8.250 nan 0.000 0.523 26 G N 1.930 110.766 108.800 0.059 0.000 2.742 26 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.257 26 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.257 26 G C -0.128 174.855 174.900 0.138 0.000 1.143 26 G CA 0.448 45.627 45.100 0.132 0.000 1.064 26 G HN 0.232 nan 8.290 nan 0.000 0.529 27 E N 0.514 120.775 120.200 0.101 0.000 4.556 27 E HA 0.436 4.786 4.350 -0.000 0.000 0.530 27 E C 1.755 178.427 176.600 0.119 0.000 1.427 27 E CA -0.008 56.438 56.400 0.078 0.000 3.438 27 E CB 0.232 29.954 29.700 0.036 0.000 1.625 27 E HN 0.358 nan 8.360 nan 0.000 0.559 28 K N 0.169 120.617 120.400 0.080 0.000 2.706 28 K HA 0.055 4.375 4.320 -0.000 0.000 0.290 28 K C 1.089 177.778 176.600 0.149 0.000 1.063 28 K CA 0.394 56.732 56.287 0.085 0.000 0.967 28 K CB -0.030 32.498 32.500 0.048 0.000 1.157 28 K HN 0.367 nan 8.250 nan 0.000 0.476 29 R N -1.048 119.518 120.500 0.110 0.000 2.580 29 R HA 0.242 4.582 4.340 -0.000 0.000 0.285 29 R C 0.434 176.768 176.300 0.056 0.000 0.947 29 R CA -0.102 56.079 56.100 0.135 0.000 1.102 29 R CB -0.939 29.445 30.300 0.139 0.000 1.696 29 R HN 0.307 nan 8.270 nan 0.000 0.506 30 L N 2.858 124.101 121.223 0.034 0.000 2.704 30 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 30 L C -0.584 176.280 176.870 -0.009 0.000 1.147 30 L CA 0.172 55.017 54.840 0.009 0.000 0.994 30 L CB 0.106 42.168 42.059 0.006 0.000 1.332 30 L HN 0.356 nan 8.230 nan 0.000 0.471 31 I N 4.868 125.425 120.570 -0.021 0.000 2.533 31 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 31 I C -1.082 174.994 176.117 -0.067 0.000 1.056 31 I CA -0.750 60.530 61.300 -0.033 0.000 1.057 31 I CB 1.454 39.441 38.000 -0.022 0.000 1.240 31 I HN 0.482 nan 8.210 nan 0.000 0.423 32 K N 4.726 125.062 120.400 -0.106 0.000 2.156 32 K HA 0.667 4.987 4.320 -0.000 0.000 0.254 32 K C -0.832 175.684 176.600 -0.140 0.000 0.950 32 K CA -0.706 55.436 56.287 -0.241 0.000 0.849 32 K CB 2.239 34.439 32.500 -0.500 0.000 1.100 32 K HN 0.574 nan 8.250 nan 0.000 0.434 33 T N 0.154 114.601 114.554 -0.179 0.000 2.840 33 T HA 0.332 4.682 4.350 -0.000 0.000 0.317 33 T C -1.308 173.384 174.700 -0.014 0.000 1.401 33 T CA -0.622 61.510 62.100 0.054 0.000 1.028 33 T CB 0.745 69.694 68.868 0.135 0.000 1.317 33 T HN 0.654 nan 8.240 nan 0.000 0.495 34 W N 3.049 124.462 121.300 0.188 0.000 2.764 34 W HA 0.273 4.933 4.660 -0.000 0.000 0.427 34 W C 0.740 177.361 176.519 0.169 0.000 0.896 34 W CA -0.546 56.901 57.345 0.170 0.000 2.307 34 W CB 0.206 29.702 29.460 0.060 0.000 1.192 34 W HN 0.748 nan 8.180 nan 0.000 0.731 35 S N 0.051 115.937 115.700 0.310 0.000 2.514 35 S HA 0.204 4.674 4.470 -0.000 0.000 0.179 35 S C 0.786 175.487 174.600 0.167 0.000 1.409 35 S CA -0.765 57.572 58.200 0.227 0.000 1.138 35 S CB -0.119 63.176 63.200 0.160 0.000 1.217 35 S HN 0.415 nan 8.310 nan 0.000 0.493 36 R N 1.101 121.710 120.500 0.181 0.000 2.391 36 R HA 0.225 4.565 4.340 -0.000 0.000 0.249 36 R C 0.827 177.228 176.300 0.169 0.000 0.957 36 R CA -0.293 55.901 56.100 0.158 0.000 1.093 36 R CB -0.433 29.952 30.300 0.143 0.000 1.156 36 R HN 0.569 nan 8.270 nan 0.000 0.526 37 R N -0.157 120.454 120.500 0.184 0.000 2.437 37 R HA 0.181 4.521 4.340 -0.000 0.000 0.257 37 R C 0.016 176.515 176.300 0.332 0.000 0.927 37 R CA -0.055 56.180 56.100 0.224 0.000 1.078 37 R CB 0.559 30.977 30.300 0.196 0.000 1.161 37 R HN 0.175 nan 8.270 nan 0.000 0.529 38 S N -0.542 115.275 115.700 0.194 0.000 2.664 38 S HA 0.519 4.989 4.470 -0.000 0.000 0.304 38 S C -0.214 174.346 174.600 -0.066 0.000 1.099 38 S CA -0.754 57.447 58.200 0.002 0.000 1.003 38 S CB 1.923 65.073 63.200 -0.083 0.000 1.092 38 S HN 0.030 nan 8.310 nan 0.000 0.525 39 T N 2.206 116.545 114.554 -0.357 0.000 2.806 39 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 39 T C 0.369 174.989 174.700 -0.134 0.000 0.966 39 T CA -0.469 61.508 62.100 -0.206 0.000 1.060 39 T CB 0.080 68.752 68.868 -0.326 0.000 0.927 39 T HN 0.546 nan 8.240 nan 0.000 0.485 40 I N 2.733 123.275 120.570 -0.046 0.000 2.710 40 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 40 I C 0.205 176.280 176.117 -0.070 0.000 1.181 40 I CA -0.241 61.025 61.300 -0.057 0.000 1.430 40 I CB 0.227 38.199 38.000 -0.048 0.000 1.367 40 I HN 0.223 nan 8.210 nan 0.000 0.577 41 V N 7.107 126.976 119.914 -0.075 0.000 2.472 41 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 41 V C -2.055 174.010 176.094 -0.049 0.000 1.037 41 V CA -1.820 60.440 62.300 -0.067 0.000 0.908 41 V CB 1.214 32.994 31.823 -0.073 0.000 0.985 41 V HN 0.612 nan 8.190 nan 0.000 0.454 42 P HA 0.100 nan 4.420 nan 0.000 0.267 42 P C 0.609 177.897 177.300 -0.021 0.000 1.200 42 P CA 0.410 63.493 63.100 -0.028 0.000 0.772 42 P CB 0.447 32.134 31.700 -0.021 0.000 0.855 43 E N 0.995 121.186 120.200 -0.015 0.000 4.207 43 E HA -0.225 4.125 4.350 -0.000 0.000 0.382 43 E C 0.585 177.201 176.600 0.027 0.000 0.552 43 E CA 0.457 56.858 56.400 0.002 0.000 1.616 43 E CB -1.490 28.214 29.700 0.006 0.000 1.908 43 E HN 0.211 nan 8.360 nan 0.000 0.413 44 M N 1.803 121.411 119.600 0.013 0.000 2.686 44 M HA 0.076 4.556 4.480 -0.000 0.000 0.246 44 M C 0.583 176.871 176.300 -0.020 0.000 1.096 44 M CA 0.960 56.291 55.300 0.052 0.000 1.076 44 M CB -0.219 32.373 32.600 -0.013 0.000 1.504 44 M HN 0.289 nan 8.290 nan 0.000 0.524 45 V N -0.953 118.914 119.914 -0.078 0.000 2.539 45 V HA 0.407 4.527 4.120 -0.000 0.000 0.300 45 V C 1.265 177.209 176.094 -0.251 0.000 1.019 45 V CA 0.448 62.652 62.300 -0.160 0.000 1.160 45 V CB -0.754 31.009 31.823 -0.099 0.000 0.901 45 V HN 0.741 nan 8.190 nan 0.000 0.481 46 G N 3.401 111.969 108.800 -0.387 0.000 2.358 46 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 46 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 46 G C 0.275 174.953 174.900 -0.369 0.000 1.073 46 G CA 0.230 45.097 45.100 -0.389 0.000 0.635 46 G HN 1.079 nan 8.290 nan 0.000 0.509 47 H N 3.519 122.482 119.070 -0.179 0.000 3.460 47 H HA 0.304 4.860 4.556 -0.000 0.000 0.238 47 H C 1.193 176.425 175.328 -0.159 0.000 1.752 47 H CA 1.003 56.975 56.048 -0.127 0.000 1.503 47 H CB -1.001 28.705 29.762 -0.093 0.000 1.830 47 H HN 0.639 nan 8.280 nan 0.000 0.614 48 T N 0.445 114.949 114.554 -0.083 0.000 2.849 48 T HA 0.119 4.469 4.350 -0.000 0.000 0.289 48 T C 0.591 175.267 174.700 -0.040 0.000 1.010 48 T CA -0.430 61.611 62.100 -0.097 0.000 1.161 48 T CB -0.051 68.817 68.868 -0.001 0.000 0.989 48 T HN 0.209 nan 8.240 nan 0.000 0.523 49 I N 2.414 122.949 120.570 -0.059 0.000 2.354 49 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 49 I C 0.534 176.642 176.117 -0.015 0.000 0.989 49 I CA -1.103 60.176 61.300 -0.034 0.000 1.188 49 I CB 1.337 39.314 38.000 -0.039 0.000 1.342 49 I HN 0.853 nan 8.210 nan 0.000 0.457 50 A N 6.260 129.071 122.820 -0.016 0.000 2.320 50 A HA 0.737 5.057 4.320 -0.000 0.000 0.287 50 A C -0.263 177.352 177.584 0.052 0.000 1.181 50 A CA -0.386 51.657 52.037 0.010 0.000 0.831 50 A CB 0.359 19.332 19.000 -0.044 0.000 1.102 50 A HN 0.536 nan 8.150 nan 0.000 0.513 51 V N 2.619 122.585 119.914 0.088 0.000 2.680 51 V HA 0.263 4.383 4.120 -0.000 0.000 0.309 51 V C -0.828 175.274 176.094 0.013 0.000 1.052 51 V CA -0.601 61.745 62.300 0.077 0.000 0.908 51 V CB 1.666 33.529 31.823 0.066 0.000 1.001 51 V HN 0.801 nan 8.190 nan 0.000 0.431 52 Y N 4.629 124.778 120.300 -0.252 0.000 2.336 52 Y HA 0.269 4.819 4.550 -0.000 0.000 0.335 52 Y C 1.571 177.364 175.900 -0.179 0.000 1.046 52 Y CA -0.357 57.462 58.100 -0.468 0.000 1.198 52 Y CB 1.075 39.100 38.460 -0.725 0.000 1.182 52 Y HN 0.777 nan 8.280 nan 0.000 0.502 53 N N 2.662 121.086 118.700 -0.461 0.000 2.205 53 N HA 0.195 4.935 4.740 -0.000 0.000 0.201 53 N C 0.997 176.374 175.510 -0.221 0.000 1.128 53 N CA 0.696 53.606 53.050 -0.233 0.000 0.867 53 N CB 1.189 39.560 38.487 -0.193 0.000 0.996 53 N HN 0.897 nan 8.380 nan 0.000 0.503 54 G N 0.926 109.469 108.800 -0.429 0.000 2.380 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.197 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.197 54 G C 0.849 175.580 174.900 -0.281 0.000 1.001 54 G CA 0.422 45.431 45.100 -0.150 0.000 0.668 54 G HN 0.398 nan 8.290 nan 0.000 0.483 55 K N 0.479 120.547 120.400 -0.554 0.000 2.290 55 K HA 0.432 4.752 4.320 -0.000 0.000 0.225 55 K C 1.621 177.920 176.600 -0.502 0.000 1.060 55 K CA 1.514 57.587 56.287 -0.356 0.000 0.903 55 K CB -0.172 32.202 32.500 -0.209 0.000 1.158 55 K HN 0.629 nan 8.250 nan 0.000 0.460 56 Q N -1.611 117.834 119.800 -0.591 0.000 3.317 56 Q HA 0.374 4.714 4.340 -0.000 0.000 0.322 56 Q C -0.694 174.935 176.000 -0.618 0.000 0.945 56 Q CA -0.935 54.628 55.803 -0.400 0.000 0.793 56 Q CB 0.953 29.635 28.738 -0.092 0.000 2.225 56 Q HN 0.117 nan 8.270 nan 0.000 0.392 57 H N 0.792 119.801 119.070 -0.102 0.000 2.589 57 H HA 0.374 4.930 4.556 -0.000 0.000 0.335 57 H C -0.866 174.420 175.328 -0.070 0.000 1.019 57 H CA -0.597 55.397 56.048 -0.091 0.000 1.213 57 H CB 2.202 31.923 29.762 -0.068 0.000 1.472 57 H HN 0.482 nan 8.280 nan 0.000 0.508 58 V N 2.270 122.199 119.914 0.026 0.000 2.353 58 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 58 V C -2.143 173.978 176.094 0.045 0.000 1.049 58 V CA -1.947 60.367 62.300 0.024 0.000 0.896 58 V CB 0.847 32.675 31.823 0.009 0.000 1.025 58 V HN 0.542 nan 8.190 nan 0.000 0.475 59 P HA 0.061 nan 4.420 nan 0.000 0.246 59 P C 0.254 177.588 177.300 0.056 0.000 1.675 59 P CA 0.307 63.433 63.100 0.043 0.000 0.908 59 P CB 0.302 32.026 31.700 0.040 0.000 1.890 60 V N 2.186 122.131 119.914 0.052 0.000 2.585 60 V HA -0.014 4.106 4.120 -0.000 0.000 0.296 60 V C -0.219 175.908 176.094 0.056 0.000 1.035 60 V CA -0.418 61.921 62.300 0.066 0.000 1.084 60 V CB -0.300 31.565 31.823 0.069 0.000 0.953 60 V HN 0.199 nan 8.190 nan 0.000 0.483 61 Y N 6.540 126.819 120.300 -0.034 0.000 2.359 61 Y HA 0.487 5.037 4.550 -0.000 0.000 0.330 61 Y C -0.049 175.791 175.900 -0.099 0.000 1.143 61 Y CA -0.288 57.780 58.100 -0.053 0.000 1.318 61 Y CB 1.237 39.673 38.460 -0.041 0.000 1.234 61 Y HN 0.707 nan 8.280 nan 0.000 0.522 62 I N 6.284 126.428 120.570 -0.711 0.000 2.418 62 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 62 I C -0.479 175.294 176.117 -0.573 0.000 1.008 62 I CA 0.214 61.200 61.300 -0.524 0.000 1.104 62 I CB 1.520 39.291 38.000 -0.383 0.000 1.264 62 I HN 0.762 nan 8.210 nan 0.000 0.438 63 T N 3.621 117.992 114.554 -0.304 0.000 2.693 63 T HA 0.317 4.667 4.350 -0.000 0.000 0.278 63 T C 0.950 175.593 174.700 -0.094 0.000 0.994 63 T CA 0.150 62.155 62.100 -0.159 0.000 1.033 63 T CB 1.080 69.968 68.868 0.032 0.000 1.342 63 T HN 0.707 nan 8.240 nan 0.000 0.538 64 E N 0.825 121.001 120.200 -0.040 0.000 2.110 64 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 64 E C 1.397 178.000 176.600 0.005 0.000 0.988 64 E CA 1.765 58.153 56.400 -0.019 0.000 0.804 64 E CB -0.531 29.166 29.700 -0.004 0.000 0.745 64 E HN 0.595 nan 8.360 nan 0.000 0.458 65 N N 1.452 120.164 118.700 0.020 0.000 2.133 65 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 65 N C 0.789 176.355 175.510 0.093 0.000 1.012 65 N CA 1.965 55.047 53.050 0.054 0.000 0.871 65 N CB -0.325 38.197 38.487 0.057 0.000 1.011 65 N HN 0.456 nan 8.380 nan 0.000 0.435 66 M N -1.034 118.594 119.600 0.046 0.000 2.044 66 M HA 0.428 4.908 4.480 -0.000 0.000 0.333 66 M C -0.712 175.618 176.300 0.050 0.000 1.004 66 M CA -0.299 55.062 55.300 0.101 0.000 0.954 66 M CB 1.679 34.171 32.600 -0.180 0.000 1.468 66 M HN -0.219 nan 8.290 nan 0.000 0.414 67 V N 2.773 122.767 119.914 0.134 0.000 3.279 67 V HA 0.204 4.324 4.120 -0.000 0.000 0.213 67 V C 2.040 178.166 176.094 0.053 0.000 1.335 67 V CA 1.281 63.610 62.300 0.048 0.000 1.317 67 V CB 0.099 31.932 31.823 0.016 0.000 1.209 67 V HN 0.955 nan 8.190 nan 0.000 0.525 68 G N 0.249 109.060 108.800 0.019 0.000 2.509 68 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 68 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 68 G C 0.641 175.511 174.900 -0.049 0.000 1.124 68 G CA 0.367 45.435 45.100 -0.053 0.000 0.776 68 G HN 0.517 nan 8.290 nan 0.000 0.547 69 H N 0.353 119.519 119.070 0.159 0.000 2.603 69 H HA 0.263 4.819 4.556 -0.000 0.000 0.370 69 H C 0.157 175.630 175.328 0.243 0.000 1.225 69 H CA -0.025 56.171 56.048 0.246 0.000 1.410 69 H CB 0.892 30.945 29.762 0.485 0.000 1.495 69 H HN 0.011 nan 8.280 nan 0.000 0.602 70 K N 1.580 122.208 120.400 0.380 0.000 2.087 70 K HA 0.183 4.503 4.320 -0.000 0.000 0.255 70 K C 1.423 178.234 176.600 0.351 0.000 0.988 70 K CA -0.670 55.789 56.287 0.288 0.000 0.915 70 K CB 1.038 33.683 32.500 0.242 0.000 1.043 70 K HN 0.467 nan 8.250 nan 0.000 0.457 71 L N 1.035 122.399 121.223 0.235 0.000 2.622 71 L HA -0.047 4.293 4.340 -0.000 0.000 0.233 71 L C 1.781 178.787 176.870 0.226 0.000 1.156 71 L CA 0.897 55.870 54.840 0.222 0.000 0.866 71 L CB -0.383 41.745 42.059 0.115 0.000 0.980 71 L HN 0.833 nan 8.230 nan 0.000 0.448 72 G N -0.710 108.208 108.800 0.196 0.000 2.539 72 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 72 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 72 G C 1.380 176.322 174.900 0.070 0.000 1.141 72 G CA -0.118 45.058 45.100 0.126 0.000 0.806 72 G HN 0.342 nan 8.290 nan 0.000 0.533 73 E N -0.016 120.214 120.200 0.049 0.000 2.106 73 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 73 E C 0.755 177.145 176.600 -0.350 0.000 0.984 73 E CA 0.584 56.860 56.400 -0.206 0.000 0.806 73 E CB -0.161 29.307 29.700 -0.387 0.000 0.750 73 E HN 0.562 nan 8.360 nan 0.000 0.458 74 F N 0.269 120.217 119.950 -0.003 0.000 2.798 74 F HA 0.329 4.856 4.527 -0.000 0.000 0.291 74 F C 0.244 176.035 175.800 -0.015 0.000 1.174 74 F CA -0.363 57.626 58.000 -0.019 0.000 1.392 74 F CB 0.745 39.733 39.000 -0.020 0.000 0.966 74 F HN -0.168 nan 8.300 nan 0.000 0.509 75 A N 1.409 124.275 122.820 0.076 0.000 2.599 75 A HA 0.500 4.820 4.320 -0.000 0.000 0.281 75 A C -2.707 174.867 177.584 -0.016 0.000 1.137 75 A CA -1.441 50.613 52.037 0.029 0.000 0.767 75 A CB 0.511 19.527 19.000 0.027 0.000 1.266 75 A HN -0.069 nan 8.150 nan 0.000 0.420 76 P HA 0.069 nan 4.420 nan 0.000 0.265 76 P C 0.857 178.130 177.300 -0.044 0.000 1.193 76 P CA 0.528 63.605 63.100 -0.038 0.000 0.765 76 P CB 0.787 32.466 31.700 -0.035 0.000 0.823 77 T N 0.398 114.932 114.554 -0.033 0.000 3.040 77 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 77 T C 0.696 175.382 174.700 -0.022 0.000 1.058 77 T CA -0.057 62.024 62.100 -0.031 0.000 0.988 77 T CB 0.243 69.103 68.868 -0.013 0.000 0.993 77 T HN 0.364 nan 8.240 nan 0.000 0.519 78 R N 0.727 121.219 120.500 -0.013 0.000 2.725 78 R HA 0.577 4.917 4.340 -0.000 0.000 0.277 78 R C -1.122 175.189 176.300 0.018 0.000 0.987 78 R CA -0.709 55.394 56.100 0.005 0.000 0.901 78 R CB 1.717 32.028 30.300 0.018 0.000 1.207 78 R HN 0.054 nan 8.270 nan 0.000 0.463 79 T N 1.392 115.969 114.554 0.038 0.000 2.909 79 T HA 0.207 4.557 4.350 -0.000 0.000 0.289 79 T C -0.547 174.253 174.700 0.167 0.000 1.005 79 T CA -0.228 61.913 62.100 0.067 0.000 1.084 79 T CB 0.323 69.222 68.868 0.053 0.000 0.975 79 T HN 0.719 nan 8.240 nan 0.000 0.509 80 Y N 1.339 121.629 120.300 -0.018 0.000 3.101 80 Y HA -0.206 4.344 4.550 -0.000 0.000 0.165 80 Y C -0.512 175.378 175.900 -0.016 0.000 1.901 80 Y CA -0.379 57.712 58.100 -0.015 0.000 1.173 80 Y CB -1.007 37.446 38.460 -0.013 0.000 1.568 80 Y HN 0.538 nan 8.280 nan 0.000 0.405 81 R N 1.783 122.198 120.500 -0.142 0.000 2.500 81 R HA 0.897 5.237 4.340 -0.000 0.000 0.277 81 R C 0.767 176.934 176.300 -0.221 0.000 1.026 81 R CA -0.030 55.986 56.100 -0.139 0.000 1.058 81 R CB 1.463 31.716 30.300 -0.079 0.000 1.078 81 R HN 0.787 nan 8.270 nan 0.000 0.509 82 G N 0.000 108.703 108.800 -0.161 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