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 2j85_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVFLTNAFS INXLKEFPTT ITIDKLDEED FcLKLELRLE DGTLINAIGH DATA SEQUENCE DSTINLVNTL cGTQLQKNRV EVKXNEGDEA LIIXISQRLE EGKVLSDKEI DATA SEQUENCE KDXYRQGKIS FYEVWHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.865 174.900 -0.059 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 K N -0.594 119.753 120.400 -0.090 0.000 2.126 3 K HA 0.585 4.905 4.320 0.000 0.000 0.257 3 K C -0.852 175.614 176.600 -0.223 0.000 1.007 3 K CA -0.498 55.643 56.287 -0.244 0.000 0.928 3 K CB 2.066 34.283 32.500 -0.471 0.000 1.013 3 K HN 0.186 nan 8.250 nan 0.000 0.473 4 V N 3.329 123.065 119.914 -0.297 0.000 2.380 4 V HA 0.240 4.360 4.120 0.000 0.000 0.286 4 V C -0.910 175.073 176.094 -0.186 0.000 1.015 4 V CA -0.782 61.434 62.300 -0.140 0.000 0.834 4 V CB 0.097 31.881 31.823 -0.065 0.000 1.009 4 V HN 0.536 nan 8.190 nan 0.000 0.428 5 F N 4.628 124.633 119.950 0.092 0.000 2.438 5 F HA 0.443 4.970 4.527 0.000 0.000 0.356 5 F C 0.131 176.001 175.800 0.117 0.000 1.099 5 F CA -0.387 57.672 58.000 0.099 0.000 1.185 5 F CB 1.113 40.183 39.000 0.116 0.000 1.115 5 F HN 0.331 nan 8.300 nan 0.000 0.526 6 L N 4.994 126.373 121.223 0.260 0.000 2.260 6 L HA 0.513 4.853 4.340 0.000 0.000 0.289 6 L C 0.037 177.065 176.870 0.263 0.000 1.057 6 L CA 0.132 55.115 54.840 0.237 0.000 0.811 6 L CB 0.420 42.573 42.059 0.157 0.000 1.184 6 L HN 0.737 nan 8.230 nan 0.000 0.429 7 T N 0.653 115.378 114.554 0.284 0.000 2.896 7 T HA 0.419 4.769 4.350 0.000 0.000 0.297 7 T C 0.293 175.135 174.700 0.237 0.000 1.108 7 T CA -0.510 61.733 62.100 0.238 0.000 1.004 7 T CB 1.374 70.375 68.868 0.221 0.000 1.159 7 T HN 0.573 nan 8.240 nan 0.000 0.499 8 N N 0.291 119.103 118.700 0.186 0.000 2.235 8 N HA 0.431 5.171 4.740 0.000 0.000 0.209 8 N C -0.127 175.461 175.510 0.130 0.000 1.122 8 N CA -0.255 52.889 53.050 0.157 0.000 0.845 8 N CB 0.346 38.917 38.487 0.139 0.000 1.004 8 N HN 0.965 nan 8.380 nan 0.000 0.499 9 A N -0.436 122.470 122.820 0.143 0.000 2.606 9 A HA 0.653 4.973 4.320 0.000 0.000 0.293 9 A C -2.095 175.595 177.584 0.177 0.000 1.082 9 A CA -0.810 51.298 52.037 0.118 0.000 0.685 9 A CB 1.072 20.108 19.000 0.060 0.000 1.284 9 A HN 0.160 nan 8.150 nan 0.000 0.408 10 F N 1.328 121.279 119.950 0.002 0.000 2.482 10 F HA 0.773 5.300 4.527 0.000 0.000 0.331 10 F C 0.023 175.808 175.800 -0.025 0.000 1.115 10 F CA -0.324 57.668 58.000 -0.014 0.000 0.955 10 F CB 2.050 41.024 39.000 -0.044 0.000 1.136 10 F HN 0.679 nan 8.300 nan 0.000 0.452 11 S N 6.079 121.137 115.700 -1.071 0.000 2.540 11 S HA 0.456 4.927 4.470 0.000 0.000 0.275 11 S C 0.972 175.010 174.600 -0.937 0.000 1.123 11 S CA -0.780 56.952 58.200 -0.780 0.000 0.907 11 S CB 0.994 63.987 63.200 -0.345 0.000 1.081 11 S HN 0.714 nan 8.310 nan 0.000 0.476 12 I N 2.473 122.723 120.570 -0.535 0.000 2.300 12 I HA -0.198 3.972 4.170 0.000 0.000 0.252 12 I C 1.166 177.255 176.117 -0.046 0.000 1.119 12 I CA 0.859 62.048 61.300 -0.185 0.000 1.384 12 I CB -0.471 37.500 38.000 -0.050 0.000 1.062 12 I HN 0.610 nan 8.210 nan 0.000 0.426 16 K N 1.093 121.393 120.400 -0.167 0.000 2.057 16 K HA -0.017 4.304 4.320 0.000 0.000 0.207 16 K C -0.006 176.450 176.600 -0.239 0.000 1.049 16 K CA 1.356 57.561 56.287 -0.136 0.000 0.931 16 K CB 0.329 32.786 32.500 -0.072 0.000 0.714 16 K HN 0.590 nan 8.250 nan 0.000 0.440 17 E N -1.056 118.870 120.200 -0.458 0.000 2.429 17 E HA 0.392 4.742 4.350 0.000 0.000 0.276 17 E C -1.135 174.997 176.600 -0.781 0.000 0.953 17 E CA -0.700 55.432 56.400 -0.446 0.000 0.787 17 E CB 1.648 31.257 29.700 -0.152 0.000 1.307 17 E HN -0.157 nan 8.360 nan 0.000 0.458 18 F N 0.648 120.621 119.950 0.039 0.000 2.588 18 F HA 0.410 4.937 4.527 0.000 0.000 0.310 18 F C -1.939 173.880 175.800 0.031 0.000 1.082 18 F CA -1.755 56.267 58.000 0.037 0.000 0.929 18 F CB 0.794 39.808 39.000 0.024 0.000 1.254 18 F HN 0.272 nan 8.300 nan 0.000 0.455 19 P HA 0.367 nan 4.420 nan 0.000 0.274 19 P C -0.824 176.552 177.300 0.126 0.000 1.231 19 P CA -0.213 63.015 63.100 0.212 0.000 0.790 19 P CB 1.638 33.419 31.700 0.135 0.000 0.951 20 T N -0.373 114.259 114.554 0.129 0.000 2.883 20 T HA 0.544 4.894 4.350 0.000 0.000 0.296 20 T C -1.193 173.559 174.700 0.086 0.000 1.117 20 T CA -0.367 61.786 62.100 0.088 0.000 1.006 20 T CB 1.288 70.180 68.868 0.040 0.000 1.191 20 T HN 0.419 nan 8.240 nan 0.000 0.508 21 T N 3.584 118.188 114.554 0.083 0.000 2.840 21 T HA 0.638 4.988 4.350 0.000 0.000 0.287 21 T C -0.493 174.188 174.700 -0.031 0.000 0.991 21 T CA -0.537 61.583 62.100 0.033 0.000 0.964 21 T CB 0.174 69.092 68.868 0.084 0.000 0.954 21 T HN 0.682 nan 8.240 nan 0.000 0.438 22 I N -0.344 120.129 120.570 -0.162 0.000 2.785 22 I HA 0.808 4.978 4.170 0.000 0.000 0.302 22 I C -0.609 175.250 176.117 -0.430 0.000 1.069 22 I CA -0.864 60.238 61.300 -0.330 0.000 1.045 22 I CB 2.506 40.267 38.000 -0.399 0.000 1.236 22 I HN 0.299 nan 8.210 nan 0.000 0.429 23 T N 5.616 119.746 114.554 -0.707 0.000 2.823 23 T HA 0.683 5.033 4.350 0.000 0.000 0.279 23 T C -0.347 173.791 174.700 -0.936 0.000 0.998 23 T CA -0.283 61.294 62.100 -0.871 0.000 0.994 23 T CB 1.405 69.598 68.868 -1.125 0.000 0.960 23 T HN 0.414 nan 8.240 nan 0.000 0.448 24 I N 2.705 122.931 120.570 -0.574 0.000 2.447 24 I HA 0.421 4.591 4.170 0.000 0.000 0.287 24 I C -0.626 175.414 176.117 -0.128 0.000 1.023 24 I CA -0.724 60.375 61.300 -0.335 0.000 1.083 24 I CB 1.914 39.744 38.000 -0.284 0.000 1.245 24 I HN 0.452 nan 8.210 nan 0.000 0.434 25 D N 5.063 125.510 120.400 0.078 0.000 2.340 25 D HA 0.332 4.972 4.640 0.000 0.000 0.240 25 D C -0.787 175.675 176.300 0.269 0.000 1.001 25 D CA -0.660 53.458 54.000 0.196 0.000 0.888 25 D CB 2.272 43.247 40.800 0.292 0.000 1.310 25 D HN 0.290 nan 8.370 nan 0.000 0.474 26 K N 1.964 122.482 120.400 0.197 0.000 2.205 26 K HA 0.429 4.749 4.320 0.000 0.000 0.279 26 K C -0.574 176.053 176.600 0.046 0.000 1.027 26 K CA -0.415 55.890 56.287 0.030 0.000 0.932 26 K CB 0.618 33.128 32.500 0.016 0.000 1.032 26 K HN 0.379 nan 8.250 nan 0.000 0.466 27 L N 3.385 124.621 121.223 0.022 0.000 2.334 27 L HA 0.314 4.654 4.340 0.000 0.000 0.273 27 L C -0.082 176.880 176.870 0.154 0.000 1.013 27 L CA -1.127 53.781 54.840 0.113 0.000 0.816 27 L CB 1.674 43.839 42.059 0.176 0.000 1.278 27 L HN 0.810 nan 8.230 nan 0.000 0.431 28 D N -0.147 120.329 120.400 0.128 0.000 2.411 28 D HA 0.079 4.719 4.640 0.000 0.000 0.251 28 D C 0.663 176.921 176.300 -0.070 0.000 1.201 28 D CA -0.484 53.616 54.000 0.166 0.000 0.996 28 D CB 0.746 41.640 40.800 0.157 0.000 1.101 28 D HN 0.502 nan 8.370 nan 0.000 0.504 29 E N -0.409 119.619 120.200 -0.287 0.000 2.049 29 E HA -0.285 4.065 4.350 0.000 0.000 0.198 29 E C 1.621 178.025 176.600 -0.327 0.000 1.007 29 E CA 1.488 57.534 56.400 -0.590 0.000 0.809 29 E CB -0.031 29.317 29.700 -0.588 0.000 0.749 29 E HN 0.719 nan 8.360 nan 0.000 0.450 30 E N 0.573 120.666 120.200 -0.178 0.000 2.058 30 E HA -0.230 4.121 4.350 0.000 0.000 0.194 30 E C 1.484 178.026 176.600 -0.097 0.000 0.997 30 E CA 1.643 57.976 56.400 -0.111 0.000 0.801 30 E CB 0.130 29.792 29.700 -0.063 0.000 0.746 30 E HN 0.149 nan 8.360 nan 0.000 0.450 31 D N -0.332 120.027 120.400 -0.069 0.000 2.149 31 D HA -0.125 4.515 4.640 0.000 0.000 0.201 31 D C 1.549 177.818 176.300 -0.052 0.000 0.972 31 D CA 0.578 54.551 54.000 -0.045 0.000 0.835 31 D CB -0.385 40.414 40.800 -0.003 0.000 0.966 31 D HN 0.222 nan 8.370 nan 0.000 0.476 32 F N 1.256 121.050 119.950 -0.259 0.000 2.069 32 F HA -0.255 4.272 4.527 0.000 0.000 0.298 32 F C 2.181 177.832 175.800 -0.248 0.000 1.113 32 F CA 1.335 59.153 58.000 -0.303 0.000 1.214 32 F CB -0.392 38.190 39.000 -0.698 0.000 0.978 32 F HN -0.032 nan 8.300 nan 0.000 0.474 33 c N 0.693 119.150 118.600 -0.238 0.000 2.429 33 c HA -0.118 4.452 4.570 0.000 0.000 0.277 33 c C 2.836 176.780 174.090 -0.243 0.000 1.262 33 c CA 0.962 57.131 56.329 -0.266 0.000 1.733 33 c CB -1.407 41.030 42.510 -0.122 0.000 2.010 33 c HN 0.541 nan 8.230 nan 0.000 0.483 34 L N 0.444 121.561 121.223 -0.177 0.000 2.056 34 L HA -0.167 4.174 4.340 0.000 0.000 0.207 34 L C 2.614 179.389 176.870 -0.159 0.000 1.078 34 L CA 1.572 56.328 54.840 -0.140 0.000 0.749 34 L CB -0.553 41.447 42.059 -0.100 0.000 0.901 34 L HN 0.367 nan 8.230 nan 0.000 0.433 35 K N -0.259 120.031 120.400 -0.184 0.000 2.057 35 K HA -0.213 4.107 4.320 0.000 0.000 0.207 35 K C 1.983 178.451 176.600 -0.221 0.000 1.049 35 K CA 1.219 57.400 56.287 -0.177 0.000 0.931 35 K CB -0.302 32.110 32.500 -0.147 0.000 0.714 35 K HN 0.059 nan 8.250 nan 0.000 0.440 36 L N 2.026 123.039 121.223 -0.349 0.000 2.012 36 L HA -0.205 4.135 4.340 0.000 0.000 0.210 36 L C 1.730 178.474 176.870 -0.210 0.000 1.073 36 L CA 1.877 56.512 54.840 -0.342 0.000 0.748 36 L CB -0.390 41.338 42.059 -0.551 0.000 0.891 36 L HN 0.137 nan 8.230 nan 0.000 0.431 37 E N -0.666 119.421 120.200 -0.188 0.000 2.058 37 E HA -0.264 4.086 4.350 0.000 0.000 0.194 37 E C 2.140 178.677 176.600 -0.105 0.000 0.997 37 E CA 1.478 57.802 56.400 -0.126 0.000 0.801 37 E CB -0.406 29.229 29.700 -0.109 0.000 0.746 37 E HN 0.409 nan 8.360 nan 0.000 0.450 38 L N 1.089 122.246 121.223 -0.111 0.000 2.012 38 L HA -0.191 4.149 4.340 0.000 0.000 0.210 38 L C 1.948 178.764 176.870 -0.090 0.000 1.073 38 L CA 1.787 56.571 54.840 -0.093 0.000 0.748 38 L CB -0.132 41.870 42.059 -0.095 0.000 0.891 38 L HN -0.032 nan 8.230 nan 0.000 0.431 39 R N -0.789 119.650 120.500 -0.103 0.000 2.193 39 R HA 0.057 4.397 4.340 0.000 0.000 0.213 39 R C 2.208 178.456 176.300 -0.086 0.000 1.055 39 R CA 0.802 56.845 56.100 -0.095 0.000 0.995 39 R CB -0.862 29.377 30.300 -0.101 0.000 0.893 39 R HN 0.406 nan 8.270 nan 0.000 0.459 40 L N 0.569 121.741 121.223 -0.086 0.000 2.044 40 L HA -0.098 4.242 4.340 0.000 0.000 0.205 40 L C 2.385 179.219 176.870 -0.060 0.000 1.075 40 L CA 1.181 55.980 54.840 -0.070 0.000 0.747 40 L CB -0.330 41.688 42.059 -0.068 0.000 0.903 40 L HN 0.071 nan 8.230 nan 0.000 0.435 41 E N 0.470 120.633 120.200 -0.061 0.000 2.085 41 E HA -0.247 4.104 4.350 0.000 0.000 0.194 41 E C 1.442 178.012 176.600 -0.050 0.000 0.994 41 E CA 1.708 58.077 56.400 -0.052 0.000 0.801 41 E CB -0.216 29.453 29.700 -0.052 0.000 0.743 41 E HN 0.644 nan 8.360 nan 0.000 0.453 42 D N -1.459 118.908 120.400 -0.056 0.000 2.340 42 D HA 0.051 4.691 4.640 0.000 0.000 0.220 42 D C 1.197 177.465 176.300 -0.054 0.000 1.039 42 D CA 0.820 54.788 54.000 -0.053 0.000 0.866 42 D CB 0.055 40.822 40.800 -0.056 0.000 0.913 42 D HN 0.168 nan 8.370 nan 0.000 0.523 43 G N 0.092 108.858 108.800 -0.057 0.000 2.148 43 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 43 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 43 G C 1.039 175.897 174.900 -0.071 0.000 0.981 43 G CA 1.003 46.069 45.100 -0.057 0.000 0.670 43 G HN 0.623 nan 8.290 nan 0.000 0.528 44 T N -2.288 112.216 114.554 -0.082 0.000 3.044 44 T HA 0.483 4.833 4.350 0.000 0.000 0.250 44 T C 1.177 175.792 174.700 -0.141 0.000 1.081 44 T CA 0.504 62.541 62.100 -0.105 0.000 1.040 44 T CB 0.513 69.325 68.868 -0.094 0.000 0.962 44 T HN 0.728 nan 8.240 nan 0.000 0.506 45 L N 2.202 123.354 121.223 -0.119 0.000 2.462 45 L HA 0.401 4.741 4.340 0.000 0.000 0.272 45 L C -0.573 176.215 176.870 -0.138 0.000 1.166 45 L CA -0.033 54.732 54.840 -0.124 0.000 0.880 45 L CB 0.136 42.143 42.059 -0.087 0.000 1.142 45 L HN 0.268 nan 8.230 nan 0.000 0.473 46 I N 4.948 125.399 120.570 -0.198 0.000 2.362 46 I HA 0.234 4.404 4.170 0.000 0.000 0.289 46 I C -0.265 175.862 176.117 0.015 0.000 0.994 46 I CA -0.728 60.495 61.300 -0.128 0.000 1.158 46 I CB 1.421 39.261 38.000 -0.267 0.000 1.315 46 I HN 0.603 nan 8.210 nan 0.000 0.451 47 N N 5.480 124.208 118.700 0.048 0.000 2.422 47 N HA 0.382 5.123 4.740 0.000 0.000 0.264 47 N C -0.009 175.576 175.510 0.125 0.000 1.063 47 N CA -0.095 53.008 53.050 0.088 0.000 0.959 47 N CB 1.459 39.980 38.487 0.056 0.000 1.087 47 N HN 0.714 nan 8.380 nan 0.000 0.483 48 A N 4.544 127.462 122.820 0.164 0.000 2.606 48 A HA 0.333 4.653 4.320 0.000 0.000 0.290 48 A C 0.122 177.774 177.584 0.114 0.000 1.174 48 A CA -0.427 51.700 52.037 0.149 0.000 0.958 48 A CB -0.323 18.797 19.000 0.201 0.000 1.194 48 A HN 0.668 nan 8.150 nan 0.000 0.526 49 I N 0.880 121.517 120.570 0.112 0.000 2.322 49 I HA 0.206 4.376 4.170 0.000 0.000 0.292 49 I C 1.506 177.650 176.117 0.045 0.000 1.060 49 I CA -0.040 61.324 61.300 0.107 0.000 1.309 49 I CB 1.621 39.705 38.000 0.139 0.000 1.415 49 I HN 0.293 nan 8.210 nan 0.000 0.492 50 G N 5.658 114.443 108.800 -0.025 0.000 2.777 50 G HA2 0.015 3.975 3.960 0.000 0.000 0.211 50 G HA3 0.015 3.975 3.960 0.000 0.000 0.211 50 G C 0.595 175.276 174.900 -0.364 0.000 1.149 50 G CA 0.077 45.053 45.100 -0.207 0.000 0.785 50 G HN 0.542 nan 8.290 nan 0.000 0.536 51 H N 0.005 119.104 119.070 0.048 0.000 2.495 51 H HA 0.210 4.766 4.556 0.000 0.000 0.348 51 H C 0.033 175.388 175.328 0.044 0.000 1.113 51 H CA -0.785 55.287 56.048 0.041 0.000 1.195 51 H CB 2.294 32.078 29.762 0.037 0.000 1.521 51 H HN -0.056 nan 8.280 nan 0.000 0.509 52 D N 1.505 121.995 120.400 0.150 0.000 2.178 52 D HA -0.124 4.516 4.640 0.000 0.000 0.201 52 D C 1.603 177.961 176.300 0.096 0.000 0.980 52 D CA 1.238 55.297 54.000 0.099 0.000 0.842 52 D CB 0.263 41.108 40.800 0.075 0.000 0.948 52 D HN 0.466 nan 8.370 nan 0.000 0.472 53 S N -0.304 115.458 115.700 0.104 0.000 2.368 53 S HA -0.120 4.350 4.470 0.000 0.000 0.225 53 S C 2.095 176.743 174.600 0.079 0.000 1.030 53 S CA 1.329 59.572 58.200 0.072 0.000 0.999 53 S CB -0.560 62.667 63.200 0.045 0.000 0.844 53 S HN 0.247 nan 8.310 nan 0.000 0.459 54 T N 2.836 117.453 114.554 0.105 0.000 2.812 54 T HA 0.118 4.468 4.350 0.000 0.000 0.264 54 T C 1.764 176.536 174.700 0.120 0.000 1.042 54 T CA 0.661 62.828 62.100 0.111 0.000 1.140 54 T CB -0.276 68.673 68.868 0.135 0.000 0.870 54 T HN 0.172 nan 8.240 nan 0.000 0.445 55 I N 2.585 123.225 120.570 0.117 0.000 2.163 55 I HA -0.193 3.977 4.170 0.000 0.000 0.243 55 I C 2.062 178.232 176.117 0.089 0.000 1.085 55 I CA 1.527 62.888 61.300 0.103 0.000 1.347 55 I CB -1.321 36.729 38.000 0.084 0.000 1.044 55 I HN 0.391 nan 8.210 nan 0.000 0.408 56 N N 0.654 119.400 118.700 0.077 0.000 2.120 56 N HA -0.196 4.544 4.740 0.000 0.000 0.188 56 N C 2.046 177.598 175.510 0.069 0.000 1.024 56 N CA 0.732 53.820 53.050 0.064 0.000 0.852 56 N CB -0.127 38.392 38.487 0.053 0.000 1.003 56 N HN 0.238 nan 8.380 nan 0.000 0.424 57 L N 1.073 122.343 121.223 0.077 0.000 2.012 57 L HA -0.187 4.153 4.340 0.000 0.000 0.210 57 L C 2.024 178.960 176.870 0.110 0.000 1.073 57 L CA 1.154 56.044 54.840 0.084 0.000 0.748 57 L CB -0.158 41.950 42.059 0.081 0.000 0.891 57 L HN 0.017 nan 8.230 nan 0.000 0.431 58 V N 0.075 120.073 119.914 0.140 0.000 2.358 58 V HA -0.298 3.822 4.120 0.000 0.000 0.246 58 V C 2.053 178.225 176.094 0.130 0.000 1.047 58 V CA 2.362 64.777 62.300 0.192 0.000 1.035 58 V CB -0.886 31.083 31.823 0.243 0.000 0.658 58 V HN 0.545 nan 8.190 nan 0.000 0.452 59 N N -0.313 118.442 118.700 0.092 0.000 2.120 59 N HA -0.163 4.577 4.740 0.000 0.000 0.188 59 N C 1.830 177.369 175.510 0.047 0.000 1.024 59 N CA 1.734 54.819 53.050 0.059 0.000 0.852 59 N CB -0.203 38.312 38.487 0.048 0.000 1.003 59 N HN 0.435 nan 8.380 nan 0.000 0.424 60 T N 1.450 116.036 114.554 0.052 0.000 2.708 60 T HA -0.109 4.241 4.350 0.000 0.000 0.266 60 T C 1.896 176.619 174.700 0.038 0.000 1.037 60 T CA 0.696 62.820 62.100 0.041 0.000 1.146 60 T CB -0.312 68.581 68.868 0.042 0.000 0.865 60 T HN 0.097 nan 8.240 nan 0.000 0.435 61 L N 0.580 121.836 121.223 0.055 0.000 2.017 61 L HA -0.022 4.318 4.340 0.000 0.000 0.208 61 L C 2.158 179.041 176.870 0.021 0.000 1.073 61 L CA 1.777 56.643 54.840 0.044 0.000 0.745 61 L CB -0.543 41.565 42.059 0.082 0.000 0.894 61 L HN 0.322 nan 8.230 nan 0.000 0.432 62 c N -0.562 118.060 118.600 0.036 0.000 2.865 62 c HA 0.540 5.110 4.570 0.000 0.000 0.280 62 c C 1.681 175.764 174.090 -0.012 0.000 1.255 62 c CA -0.004 56.325 56.329 0.001 0.000 1.705 62 c CB -0.838 41.672 42.510 -0.002 0.000 2.080 62 c HN 0.835 nan 8.230 nan 0.000 0.591 63 G N 1.892 110.694 108.800 0.003 0.000 2.136 63 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 63 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 63 G C 0.170 175.066 174.900 -0.005 0.000 0.989 63 G CA 0.654 45.753 45.100 -0.002 0.000 0.682 63 G HN 0.615 nan 8.290 nan 0.000 0.522 64 T N -2.236 112.317 114.554 -0.001 0.000 2.770 64 T HA 0.622 4.972 4.350 0.000 0.000 0.281 64 T C 0.466 175.170 174.700 0.006 0.000 0.981 64 T CA 0.165 62.262 62.100 -0.006 0.000 0.955 64 T CB 1.357 70.219 68.868 -0.009 0.000 1.060 64 T HN 0.306 nan 8.240 nan 0.000 0.531 65 Q N 0.467 120.269 119.800 0.004 0.000 2.333 65 Q HA 0.329 4.670 4.340 0.000 0.000 0.365 65 Q C -0.702 175.306 176.000 0.013 0.000 0.882 65 Q CA -0.240 55.569 55.803 0.010 0.000 1.124 65 Q CB 0.325 29.066 28.738 0.004 0.000 1.345 65 Q HN 0.545 nan 8.270 nan 0.000 0.409 66 L N 1.190 122.426 121.223 0.021 0.000 2.439 66 L HA 0.153 4.493 4.340 0.000 0.000 0.269 66 L C 0.453 177.341 176.870 0.031 0.000 1.179 66 L CA 0.328 55.184 54.840 0.026 0.000 0.828 66 L CB 0.418 42.501 42.059 0.040 0.000 1.106 66 L HN 0.187 nan 8.230 nan 0.000 0.467 67 Q N 1.767 121.583 119.800 0.027 0.000 2.301 67 Q HA 0.324 4.665 4.340 0.000 0.000 0.267 67 Q C -0.740 175.277 176.000 0.029 0.000 1.035 67 Q CA -1.050 54.769 55.803 0.026 0.000 0.856 67 Q CB 2.371 31.120 28.738 0.018 0.000 1.337 67 Q HN 0.444 nan 8.270 nan 0.000 0.450 68 K N 0.822 121.238 120.400 0.027 0.000 2.414 68 K HA 0.195 4.515 4.320 0.000 0.000 0.272 68 K C -0.532 176.073 176.600 0.009 0.000 0.993 68 K CA -0.148 56.150 56.287 0.019 0.000 0.964 68 K CB 0.347 32.849 32.500 0.002 0.000 0.925 68 K HN 0.417 nan 8.250 nan 0.000 0.487 69 N N 1.077 119.781 118.700 0.007 0.000 2.537 69 N HA 0.167 4.908 4.740 0.000 0.000 0.281 69 N C -1.818 173.696 175.510 0.007 0.000 1.097 69 N CA -0.559 52.498 53.050 0.012 0.000 0.964 69 N CB 1.510 40.015 38.487 0.031 0.000 1.588 69 N HN 0.576 nan 8.380 nan 0.000 0.511 70 R N 2.077 122.573 120.500 -0.008 0.000 2.265 70 R HA 0.629 4.969 4.340 0.000 0.000 0.314 70 R C -0.926 175.387 176.300 0.021 0.000 1.053 70 R CA -0.594 55.501 56.100 -0.009 0.000 0.931 70 R CB 1.031 31.313 30.300 -0.031 0.000 1.024 70 R HN 0.276 nan 8.270 nan 0.000 0.457 71 V N 2.541 122.477 119.914 0.036 0.000 2.777 71 V HA 0.126 4.246 4.120 0.000 0.000 0.306 71 V C -0.496 175.616 176.094 0.030 0.000 1.112 71 V CA -0.898 61.438 62.300 0.060 0.000 0.917 71 V CB 2.148 34.047 31.823 0.127 0.000 1.018 71 V HN 0.723 nan 8.190 nan 0.000 0.426 72 E N 2.954 123.162 120.200 0.014 0.000 2.129 72 E HA 0.376 4.726 4.350 0.000 0.000 0.283 72 E C -0.847 175.706 176.600 -0.079 0.000 1.080 72 E CA -0.355 56.029 56.400 -0.025 0.000 0.867 72 E CB 1.313 31.002 29.700 -0.018 0.000 1.056 72 E HN 0.527 nan 8.360 nan 0.000 0.404 73 V N 6.436 126.248 119.914 -0.170 0.000 2.470 73 V HA 0.166 4.286 4.120 0.000 0.000 0.276 73 V C 0.509 176.367 176.094 -0.393 0.000 1.040 73 V CA 0.165 62.190 62.300 -0.459 0.000 1.008 73 V CB 0.669 32.197 31.823 -0.491 0.000 0.990 73 V HN 0.605 nan 8.190 nan 0.000 0.477 77 E N 0.593 120.538 120.200 -0.424 0.000 2.265 77 E HA 0.036 4.386 4.350 0.000 0.000 0.196 77 E C 1.453 177.748 176.600 -0.509 0.000 0.996 77 E CA 1.693 57.633 56.400 -0.766 0.000 0.832 77 E CB -0.461 29.056 29.700 -0.305 0.000 0.756 77 E HN 0.696 nan 8.360 nan 0.000 0.491 78 G N -0.497 108.179 108.800 -0.206 0.000 3.042 78 G HA2 -0.013 3.948 3.960 0.000 0.000 0.212 78 G HA3 -0.013 3.948 3.960 0.000 0.000 0.212 78 G C -0.049 174.880 174.900 0.049 0.000 1.166 78 G CA -0.198 44.875 45.100 -0.045 0.000 0.767 78 G HN 0.090 nan 8.290 nan 0.000 0.546 79 D N 0.619 121.077 120.400 0.097 0.000 2.294 79 D HA 0.459 5.099 4.640 0.000 0.000 0.250 79 D C 0.332 176.867 176.300 0.392 0.000 1.058 79 D CA -0.158 53.984 54.000 0.238 0.000 0.950 79 D CB 1.555 42.575 40.800 0.366 0.000 1.158 79 D HN 0.561 nan 8.370 nan 0.000 0.453 80 E N -1.058 119.348 120.200 0.344 0.000 2.433 80 E HA 0.790 5.140 4.350 0.000 0.000 0.273 80 E C -1.605 175.214 176.600 0.365 0.000 0.950 80 E CA -1.376 55.239 56.400 0.359 0.000 0.796 80 E CB 1.676 31.563 29.700 0.312 0.000 1.330 80 E HN 0.320 nan 8.360 nan 0.000 0.455 81 A N 1.286 124.301 122.820 0.326 0.000 2.401 81 A HA 0.664 4.984 4.320 0.000 0.000 0.310 81 A C -1.246 176.509 177.584 0.286 0.000 1.075 81 A CA -0.861 51.375 52.037 0.331 0.000 0.746 81 A CB 0.983 20.183 19.000 0.334 0.000 1.277 81 A HN 0.523 nan 8.150 nan 0.000 0.425 82 L N 2.717 124.112 121.223 0.286 0.000 2.305 82 L HA 0.547 4.887 4.340 0.000 0.000 0.284 82 L C -0.851 176.292 176.870 0.454 0.000 1.013 82 L CA -0.147 54.893 54.840 0.334 0.000 0.819 82 L CB 1.286 43.455 42.059 0.184 0.000 1.227 82 L HN 0.570 nan 8.230 nan 0.000 0.417 83 I N 4.380 125.254 120.570 0.507 0.000 2.433 83 I HA 0.467 4.637 4.170 0.000 0.000 0.292 83 I C -0.261 176.090 176.117 0.391 0.000 1.001 83 I CA -0.503 61.058 61.300 0.436 0.000 1.119 83 I CB 2.450 40.670 38.000 0.367 0.000 1.289 83 I HN 0.555 nan 8.210 nan 0.000 0.438 87 S N 3.272 118.953 115.700 -0.032 0.000 2.336 87 S HA -0.138 4.332 4.470 0.000 0.000 0.214 87 S C 0.737 175.323 174.600 -0.022 0.000 1.032 87 S CA 0.740 58.926 58.200 -0.023 0.000 1.001 87 S CB -0.393 62.793 63.200 -0.023 0.000 0.953 87 S HN 0.785 nan 8.310 nan 0.000 0.430 88 Q N 1.710 121.496 119.800 -0.022 0.000 2.392 88 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 88 Q C -0.850 175.136 176.000 -0.024 0.000 1.003 88 Q CA -0.321 55.470 55.803 -0.021 0.000 0.888 88 Q CB 0.346 29.074 28.738 -0.017 0.000 1.260 88 Q HN 0.216 nan 8.270 nan 0.000 0.435 89 R N 2.542 123.025 120.500 -0.027 0.000 2.248 89 R HA 0.229 4.569 4.340 0.000 0.000 0.337 89 R C -0.296 175.985 176.300 -0.032 0.000 1.085 89 R CA -0.271 55.807 56.100 -0.037 0.000 0.934 89 R CB 0.197 30.470 30.300 -0.045 0.000 1.034 89 R HN 0.548 nan 8.270 nan 0.000 0.465 90 L N 2.828 124.034 121.223 -0.029 0.000 2.506 90 L HA -0.057 4.283 4.340 0.000 0.000 0.281 90 L C 0.848 177.707 176.870 -0.017 0.000 1.228 90 L CA 0.572 55.403 54.840 -0.015 0.000 0.850 90 L CB 0.166 42.223 42.059 -0.004 0.000 1.110 90 L HN 0.433 nan 8.230 nan 0.000 0.496 91 E N 3.052 123.248 120.200 -0.006 0.000 2.324 91 E HA 0.016 4.366 4.350 0.000 0.000 0.271 91 E C -0.475 176.127 176.600 0.003 0.000 1.028 91 E CA -0.282 56.116 56.400 -0.004 0.000 0.890 91 E CB 0.607 30.308 29.700 0.002 0.000 1.004 91 E HN 0.374 nan 8.360 nan 0.000 0.431 92 E N 1.959 122.161 120.200 0.002 0.000 1.791 92 E HA 0.111 4.461 4.350 0.000 0.000 0.263 92 E C 0.652 177.263 176.600 0.018 0.000 1.213 92 E CA 0.028 56.436 56.400 0.014 0.000 0.991 92 E CB 0.627 30.337 29.700 0.017 0.000 1.068 92 E HN 0.917 nan 8.360 nan 0.000 0.417 93 G N 3.659 112.471 108.800 0.021 0.000 3.345 93 G HA2 -0.198 3.762 3.960 0.000 0.000 0.199 93 G HA3 -0.198 3.762 3.960 0.000 0.000 0.199 93 G C 0.452 175.363 174.900 0.018 0.000 1.057 93 G CA -0.559 44.553 45.100 0.020 0.000 0.865 93 G HN 0.345 nan 8.290 nan 0.000 0.449 94 K N 2.213 122.623 120.400 0.016 0.000 2.361 94 K HA 0.422 4.742 4.320 0.000 0.000 0.283 94 K C 0.186 176.798 176.600 0.020 0.000 1.078 94 K CA -0.156 56.141 56.287 0.016 0.000 1.041 94 K CB 0.363 32.870 32.500 0.013 0.000 0.932 94 K HN 0.030 nan 8.250 nan 0.000 0.462 95 V N 7.225 127.150 119.914 0.020 0.000 2.470 95 V HA 0.065 4.185 4.120 0.000 0.000 0.276 95 V C 0.353 176.460 176.094 0.022 0.000 1.040 95 V CA -0.217 62.096 62.300 0.022 0.000 1.008 95 V CB 0.344 32.179 31.823 0.020 0.000 0.990 95 V HN 0.627 nan 8.190 nan 0.000 0.477 96 L N 5.343 126.581 121.223 0.026 0.000 2.307 96 L HA 0.487 4.827 4.340 0.000 0.000 0.282 96 L C 0.769 177.656 176.870 0.027 0.000 1.051 96 L CA -0.187 54.669 54.840 0.027 0.000 0.804 96 L CB 1.654 43.732 42.059 0.031 0.000 1.197 96 L HN 0.762 nan 8.230 nan 0.000 0.431 97 S N -0.138 115.578 115.700 0.025 0.000 2.614 97 S HA 0.066 4.536 4.470 0.000 0.000 0.265 97 S C 0.651 175.268 174.600 0.029 0.000 1.303 97 S CA -0.643 57.572 58.200 0.025 0.000 1.000 97 S CB 1.403 64.615 63.200 0.021 0.000 0.935 97 S HN 0.677 nan 8.310 nan 0.000 0.551 98 D N 0.335 120.752 120.400 0.027 0.000 2.264 98 D HA -0.089 4.551 4.640 0.000 0.000 0.208 98 D C 1.689 178.010 176.300 0.035 0.000 0.966 98 D CA 0.930 54.948 54.000 0.030 0.000 0.864 98 D CB -0.110 40.703 40.800 0.023 0.000 0.933 98 D HN 0.737 nan 8.370 nan 0.000 0.499 99 K N 0.627 121.046 120.400 0.032 0.000 2.057 99 K HA -0.129 4.191 4.320 0.000 0.000 0.206 99 K C 1.847 178.472 176.600 0.040 0.000 1.050 99 K CA 1.078 57.386 56.287 0.035 0.000 0.935 99 K CB 0.140 32.657 32.500 0.027 0.000 0.715 99 K HN 0.086 nan 8.250 nan 0.000 0.439 100 E N 0.481 120.703 120.200 0.036 0.000 2.077 100 E HA -0.170 4.180 4.350 0.000 0.000 0.193 100 E C 2.055 178.684 176.600 0.049 0.000 0.989 100 E CA 1.367 57.789 56.400 0.036 0.000 0.800 100 E CB -0.085 29.632 29.700 0.029 0.000 0.746 100 E HN 0.348 nan 8.360 nan 0.000 0.452 101 I N 1.172 121.774 120.570 0.054 0.000 2.226 101 I HA -0.257 3.913 4.170 0.000 0.000 0.245 101 I C 2.216 178.398 176.117 0.108 0.000 1.100 101 I CA 1.137 62.479 61.300 0.071 0.000 1.374 101 I CB -0.147 37.892 38.000 0.065 0.000 1.057 101 I HN -0.007 nan 8.210 nan 0.000 0.413 102 K N 0.309 120.771 120.400 0.104 0.000 2.366 102 K HA -0.023 4.297 4.320 0.000 0.000 0.198 102 K C 0.352 177.043 176.600 0.152 0.000 1.044 102 K CA 0.418 56.799 56.287 0.157 0.000 0.973 102 K CB -0.130 32.439 32.500 0.114 0.000 0.767 102 K HN 0.276 nan 8.250 nan 0.000 0.475 106 R N 1.149 121.594 120.500 -0.092 0.000 2.120 106 R HA -0.102 4.238 4.340 0.000 0.000 0.234 106 R C 1.458 177.668 176.300 -0.150 0.000 1.123 106 R CA 2.220 58.217 56.100 -0.172 0.000 0.975 106 R CB -0.113 30.171 30.300 -0.027 0.000 0.866 106 R HN 0.582 nan 8.270 nan 0.000 0.446 107 Q N -1.027 118.720 119.800 -0.088 0.000 2.436 107 Q HA 0.053 4.393 4.340 0.000 0.000 0.209 107 Q C 0.723 176.667 176.000 -0.093 0.000 0.965 107 Q CA 0.694 56.455 55.803 -0.071 0.000 0.910 107 Q CB 0.570 29.286 28.738 -0.036 0.000 0.980 107 Q HN 0.665 nan 8.270 nan 0.000 0.491 108 G N 1.186 109.900 108.800 -0.144 0.000 2.136 108 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 108 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 108 G C 0.598 175.441 174.900 -0.094 0.000 0.989 108 G CA 0.528 45.542 45.100 -0.143 0.000 0.682 108 G HN 0.312 nan 8.290 nan 0.000 0.522 109 K N -0.665 119.692 120.400 -0.072 0.000 2.365 109 K HA 0.357 4.677 4.320 0.000 0.000 0.197 109 K C 0.915 177.472 176.600 -0.072 0.000 1.042 109 K CA 0.647 56.903 56.287 -0.053 0.000 0.987 109 K CB 0.402 32.883 32.500 -0.031 0.000 0.779 109 K HN 0.557 nan 8.250 nan 0.000 0.484 110 I N 0.473 120.988 120.570 -0.091 0.000 2.465 110 I HA 0.204 4.374 4.170 0.000 0.000 0.291 110 I C -0.601 175.330 176.117 -0.311 0.000 1.014 110 I CA -0.641 60.533 61.300 -0.210 0.000 1.093 110 I CB 2.223 40.102 38.000 -0.202 0.000 1.267 110 I HN -0.181 nan 8.210 nan 0.000 0.431 111 S N 4.434 119.834 115.700 -0.500 0.000 2.599 111 S HA 0.755 5.225 4.470 0.000 0.000 0.287 111 S C -1.004 173.045 174.600 -0.919 0.000 1.105 111 S CA -0.612 57.261 58.200 -0.544 0.000 0.899 111 S CB 1.807 64.871 63.200 -0.228 0.000 1.100 111 S HN 0.332 nan 8.310 nan 0.000 0.482 112 F N 0.966 120.622 119.950 -0.491 0.000 2.551 112 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 112 F C -0.834 174.586 175.800 -0.633 0.000 1.089 112 F CA -0.715 57.017 58.000 -0.447 0.000 0.915 112 F CB 1.356 40.116 39.000 -0.401 0.000 1.186 112 F HN 0.481 nan 8.300 nan 0.000 0.456 113 Y N -0.178 120.285 120.300 0.271 0.000 2.588 113 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 113 Y C -0.780 175.270 175.900 0.250 0.000 1.065 113 Y CA -1.217 57.004 58.100 0.202 0.000 1.038 113 Y CB 2.215 40.729 38.460 0.090 0.000 1.297 113 Y HN 0.517 nan 8.280 nan 0.000 0.467 114 E N 1.176 121.607 120.200 0.386 0.000 2.248 114 E HA 0.743 5.093 4.350 0.000 0.000 0.267 114 E C -2.042 174.733 176.600 0.291 0.000 0.877 114 E CA -0.758 55.861 56.400 0.364 0.000 0.759 114 E CB 1.950 31.888 29.700 0.398 0.000 1.182 114 E HN 0.466 nan 8.360 nan 0.000 0.418 115 V N 4.989 125.030 119.914 0.213 0.000 2.487 115 V HA 0.596 4.717 4.120 0.000 0.000 0.298 115 V C -0.912 175.296 176.094 0.191 0.000 1.028 115 V CA -0.585 61.700 62.300 -0.024 0.000 0.860 115 V CB 0.686 32.322 31.823 -0.312 0.000 0.991 115 V HN 0.739 nan 8.190 nan 0.000 0.427 116 W N 2.849 124.117 121.300 -0.054 0.000 3.047 116 W HA 0.765 5.425 4.660 -0.000 0.000 0.341 116 W C -1.173 175.314 176.519 -0.052 0.000 1.225 116 W CA -1.045 56.310 57.345 0.016 0.000 1.150 116 W CB 0.710 30.219 29.460 0.082 0.000 1.470 116 W HN 0.497 nan 8.180 nan 0.000 0.578 117 H N 0.780 120.003 119.070 0.255 0.000 2.646 117 H HA 0.182 4.738 4.556 0.000 0.000 0.325 117 H C -0.293 175.166 175.328 0.219 0.000 1.075 117 H CA -0.004 56.128 56.048 0.140 0.000 1.421 117 H CB 0.428 30.273 29.762 0.137 0.000 1.461 117 H HN 0.490 nan 8.280 nan 0.000 0.525 118 H N 2.234 121.347 119.070 0.071 0.000 3.145 118 H HA 0.329 4.885 4.556 0.000 0.000 0.288 118 H C 0.183 175.607 175.328 0.161 0.000 0.969 118 H CA 1.623 57.722 56.048 0.084 0.000 1.444 118 H CB -0.648 29.115 29.762 0.002 0.000 1.500 118 H HN 0.867 nan 8.280 nan 0.000 0.552 119 H N 0.000 119.029 119.070 -0.069 0.000 2.539 119 H HA 0.000 4.556 4.556 0.000 0.000 0.296 119 H CA 0.000 nan 56.048 nan 0.000 1.023 119 H CB 0.000 nan 29.762 nan 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496