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 2otl_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.647 174.600 0.078 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 2 W N 3.670 124.970 121.300 -0.001 0.000 2.322 2 W HA 0.531 5.191 4.660 -0.000 0.000 0.307 2 W C -0.872 175.646 176.519 -0.003 0.000 1.220 2 W CA -0.537 56.809 57.345 0.001 0.000 1.210 2 W CB -0.077 29.386 29.460 0.005 0.000 1.223 2 W HN 0.521 nan 8.180 nan 0.000 0.511 3 D N 2.345 122.845 120.400 0.165 0.000 2.344 3 D HA 0.063 4.703 4.640 0.000 0.000 0.244 3 D C 1.263 177.676 176.300 0.187 0.000 1.134 3 D CA -0.368 53.658 54.000 0.043 0.000 0.930 3 D CB 2.537 43.364 40.800 0.046 0.000 1.175 3 D HN 0.169 nan 8.370 nan 0.000 0.437 4 V N 1.070 121.017 119.914 0.054 0.000 2.302 4 V HA -0.081 4.039 4.120 0.000 0.000 0.243 4 V C 1.251 177.419 176.094 0.124 0.000 1.036 4 V CA 0.941 63.332 62.300 0.153 0.000 1.020 4 V CB -0.141 31.697 31.823 0.026 0.000 0.657 4 V HN 0.444 nan 8.190 nan 0.000 0.453 5 I N 0.551 121.137 120.570 0.028 0.000 2.325 5 I HA 0.163 4.333 4.170 0.000 0.000 0.291 5 I C 1.102 177.265 176.117 0.076 0.000 1.019 5 I CA 0.042 61.340 61.300 -0.004 0.000 1.302 5 I CB 1.284 39.197 38.000 -0.144 0.000 1.401 5 I HN 0.123 nan 8.210 nan 0.000 0.485 6 K N 4.543 125.019 120.400 0.126 0.000 2.020 6 K HA 0.064 4.384 4.320 0.000 0.000 0.206 6 K C -0.136 176.645 176.600 0.302 0.000 1.038 6 K CA 0.954 57.366 56.287 0.208 0.000 0.947 6 K CB 0.166 32.823 32.500 0.263 0.000 0.744 6 K HN 0.793 nan 8.250 nan 0.000 0.442 7 H N -2.893 116.287 119.070 0.183 0.000 2.987 7 H HA 0.317 4.873 4.556 0.000 0.000 0.316 7 H C -3.206 172.315 175.328 0.322 0.000 1.380 7 H CA -2.075 54.102 56.048 0.215 0.000 1.160 7 H CB 1.058 30.902 29.762 0.137 0.000 1.865 7 H HN -0.222 nan 8.280 nan 0.000 0.521 8 P HA 0.070 nan 4.420 nan 0.000 0.275 8 P C -0.758 176.545 177.300 0.006 0.000 1.228 8 P CA -0.113 63.065 63.100 0.131 0.000 0.786 8 P CB 0.406 32.167 31.700 0.101 0.000 0.927 9 H N 2.663 121.622 119.070 -0.186 0.000 2.741 9 H HA 0.283 4.839 4.556 0.000 0.000 0.282 9 H C -0.942 174.325 175.328 -0.102 0.000 1.122 9 H CA -0.421 55.553 56.048 -0.124 0.000 1.293 9 H CB 0.449 30.127 29.762 -0.140 0.000 1.415 9 H HN 0.098 nan 8.280 nan 0.000 0.472 10 V N 6.716 126.504 119.914 -0.210 0.000 2.311 10 V HA 0.417 4.537 4.120 0.000 0.000 0.275 10 V C -0.483 175.496 176.094 -0.191 0.000 1.022 10 V CA 0.075 62.284 62.300 -0.153 0.000 0.830 10 V CB 0.863 32.635 31.823 -0.086 0.000 1.012 10 V HN 0.915 nan 8.190 nan 0.000 0.452 11 T N 1.278 115.751 114.554 -0.135 0.000 2.841 11 T HA 0.511 4.861 4.350 0.000 0.000 0.296 11 T C 0.623 175.293 174.700 -0.050 0.000 1.166 11 T CA -0.202 61.842 62.100 -0.093 0.000 1.007 11 T CB 1.739 70.571 68.868 -0.059 0.000 1.253 11 T HN 0.456 nan 8.240 nan 0.000 0.511 12 E N 0.480 120.659 120.200 -0.036 0.000 2.097 12 E HA -0.152 4.198 4.350 0.000 0.000 0.196 12 E C 1.930 178.508 176.600 -0.037 0.000 1.000 12 E CA 1.396 57.774 56.400 -0.037 0.000 0.804 12 E CB -0.087 29.601 29.700 -0.021 0.000 0.740 12 E HN 0.676 nan 8.360 nan 0.000 0.454 13 K N 0.459 120.853 120.400 -0.009 0.000 2.097 13 K HA -0.088 4.232 4.320 0.000 0.000 0.205 13 K C 2.128 178.714 176.600 -0.024 0.000 1.050 13 K CA 1.048 57.333 56.287 -0.004 0.000 0.938 13 K CB -0.097 32.415 32.500 0.020 0.000 0.718 13 K HN 0.153 nan 8.250 nan 0.000 0.442 14 A N 0.924 123.738 122.820 -0.010 0.000 1.933 14 A HA -0.151 4.169 4.320 0.000 0.000 0.218 14 A C 2.033 179.555 177.584 -0.102 0.000 1.175 14 A CA 1.303 53.318 52.037 -0.038 0.000 0.628 14 A CB -0.329 18.672 19.000 0.001 0.000 0.814 14 A HN 0.245 nan 8.150 nan 0.000 0.444 15 M N 0.251 119.783 119.600 -0.114 0.000 2.132 15 M HA -0.092 4.388 4.480 0.000 0.000 0.263 15 M C 1.652 177.801 176.300 -0.252 0.000 1.065 15 M CA 1.157 56.357 55.300 -0.166 0.000 1.122 15 M CB -1.782 30.727 32.600 -0.150 0.000 1.365 15 M HN 0.376 nan 8.290 nan 0.000 0.411 16 N N 1.253 119.812 118.700 -0.236 0.000 2.069 16 N HA -0.163 4.577 4.740 0.000 0.000 0.191 16 N C 1.269 176.637 175.510 -0.236 0.000 1.031 16 N CA 1.469 54.323 53.050 -0.328 0.000 0.852 16 N CB -0.534 37.899 38.487 -0.091 0.000 1.018 16 N HN 0.324 nan 8.380 nan 0.000 0.423 17 D N 0.325 120.657 120.400 -0.114 0.000 2.178 17 D HA -0.097 4.543 4.640 0.000 0.000 0.201 17 D C 1.927 178.172 176.300 -0.091 0.000 0.980 17 D CA 0.458 54.421 54.000 -0.062 0.000 0.842 17 D CB -0.134 40.632 40.800 -0.056 0.000 0.948 17 D HN 0.294 nan 8.370 nan 0.000 0.472 18 M N 0.320 119.832 119.600 -0.148 0.000 2.098 18 M HA -0.139 4.341 4.480 0.000 0.000 0.262 18 M C 1.021 177.231 176.300 -0.150 0.000 1.072 18 M CA 1.486 56.699 55.300 -0.145 0.000 1.133 18 M CB 0.184 32.688 32.600 -0.161 0.000 1.344 18 M HN -0.205 nan 8.290 nan 0.000 0.414 19 D N 0.003 120.236 120.400 -0.278 0.000 2.097 19 D HA -0.116 4.524 4.640 0.000 0.000 0.197 19 D C 1.742 177.990 176.300 -0.086 0.000 0.984 19 D CA 1.646 55.456 54.000 -0.317 0.000 0.826 19 D CB -0.345 40.040 40.800 -0.691 0.000 0.973 19 D HN 0.492 nan 8.370 nan 0.000 0.460 20 F N -0.080 119.857 119.950 -0.020 0.000 2.656 20 F HA 0.192 4.719 4.527 0.000 0.000 0.291 20 F C 1.991 177.781 175.800 -0.016 0.000 1.122 20 F CA -0.006 57.984 58.000 -0.016 0.000 1.427 20 F CB 0.412 39.404 39.000 -0.014 0.000 1.125 20 F HN -0.197 nan 8.300 nan 0.000 0.583 21 Q N -0.274 119.606 119.800 0.134 0.000 2.164 21 Q HA 0.091 4.431 4.340 0.000 0.000 0.226 21 Q C -0.293 175.725 176.000 0.030 0.000 0.813 21 Q CA -0.142 55.705 55.803 0.074 0.000 0.978 21 Q CB 0.558 29.332 28.738 0.059 0.000 1.149 21 Q HN 0.184 nan 8.270 nan 0.000 0.489 22 N N 1.801 120.509 118.700 0.012 0.000 2.758 22 N HA -0.161 4.579 4.740 0.000 0.000 0.248 22 N C -1.531 173.965 175.510 -0.024 0.000 1.076 22 N CA 0.805 53.850 53.050 -0.008 0.000 0.696 22 N CB -0.573 37.918 38.487 0.007 0.000 0.979 22 N HN 0.150 nan 8.380 nan 0.000 0.550 23 K N 0.475 120.848 120.400 -0.046 0.000 2.292 23 K HA 0.496 4.816 4.320 0.000 0.000 0.257 23 K C -0.428 176.096 176.600 -0.127 0.000 0.940 23 K CA -0.656 55.593 56.287 -0.063 0.000 0.811 23 K CB 1.461 33.933 32.500 -0.047 0.000 1.120 23 K HN 0.081 nan 8.250 nan 0.000 0.428 24 L N 3.381 124.505 121.223 -0.164 0.000 2.296 24 L HA 0.348 4.688 4.340 0.000 0.000 0.286 24 L C -0.245 176.346 176.870 -0.465 0.000 1.023 24 L CA -0.730 53.893 54.840 -0.361 0.000 0.812 24 L CB 1.620 43.430 42.059 -0.415 0.000 1.223 24 L HN 0.490 nan 8.230 nan 0.000 0.421 25 Q N 2.981 122.471 119.800 -0.518 0.000 2.241 25 Q HA 0.601 4.941 4.340 0.000 0.000 0.254 25 Q C -1.440 174.206 176.000 -0.590 0.000 0.917 25 Q CA -0.280 55.294 55.803 -0.381 0.000 0.919 25 Q CB 2.158 30.791 28.738 -0.175 0.000 1.237 25 Q HN 0.370 nan 8.270 nan 0.000 0.434 26 F N 0.037 119.962 119.950 -0.042 0.000 2.588 26 F HA 0.623 5.150 4.527 0.000 0.000 0.314 26 F C -0.331 175.408 175.800 -0.101 0.000 1.069 26 F CA -1.202 56.766 58.000 -0.054 0.000 0.931 26 F CB 1.650 40.637 39.000 -0.020 0.000 1.260 26 F HN 0.486 nan 8.300 nan 0.000 0.465 27 A N 2.241 125.083 122.820 0.037 0.000 2.249 27 A HA 0.716 5.036 4.320 0.000 0.000 0.314 27 A C -0.639 176.964 177.584 0.033 0.000 1.290 27 A CA -0.510 51.489 52.037 -0.063 0.000 0.893 27 A CB 0.320 19.119 19.000 -0.335 0.000 1.165 27 A HN 0.793 nan 8.150 nan 0.000 0.530 28 V N 0.145 120.093 119.914 0.058 0.000 3.166 28 V HA 0.578 4.698 4.120 0.000 0.000 0.317 28 V C -0.128 176.003 176.094 0.062 0.000 1.136 28 V CA -1.076 61.271 62.300 0.079 0.000 1.035 28 V CB 1.671 33.544 31.823 0.083 0.000 1.110 28 V HN 0.749 nan 8.190 nan 0.000 0.450 29 D N 1.730 122.184 120.400 0.090 0.000 2.351 29 D HA 0.046 4.686 4.640 0.000 0.000 0.251 29 D C 0.851 177.070 176.300 -0.136 0.000 1.137 29 D CA 0.344 54.322 54.000 -0.036 0.000 0.879 29 D CB 1.464 42.237 40.800 -0.046 0.000 1.181 29 D HN 0.859 nan 8.370 nan 0.000 0.448 30 D N 3.507 123.802 120.400 -0.176 0.000 2.389 30 D HA -0.203 4.437 4.640 0.000 0.000 0.221 30 D C 0.901 177.081 176.300 -0.199 0.000 0.974 30 D CA 0.611 54.519 54.000 -0.153 0.000 0.923 30 D CB -0.004 40.722 40.800 -0.123 0.000 0.892 30 D HN 0.445 nan 8.370 nan 0.000 0.518 31 R N 0.248 120.513 120.500 -0.392 0.000 2.317 31 R HA 0.322 4.662 4.340 0.000 0.000 0.208 31 R C 0.768 177.038 176.300 -0.051 0.000 0.914 31 R CA 0.052 55.947 56.100 -0.343 0.000 1.060 31 R CB 0.519 30.400 30.300 -0.698 0.000 1.015 31 R HN 0.063 nan 8.270 nan 0.000 0.498 32 A N 1.841 124.684 122.820 0.038 0.000 2.366 32 A HA 0.332 4.652 4.320 0.000 0.000 0.272 32 A C 0.521 178.179 177.584 0.123 0.000 1.135 32 A CA -0.476 51.710 52.037 0.248 0.000 0.804 32 A CB 0.540 19.725 19.000 0.309 0.000 1.064 32 A HN 0.286 nan 8.150 nan 0.000 0.499 33 S N 2.496 118.269 115.700 0.121 0.000 2.655 33 S HA 0.262 4.732 4.470 0.000 0.000 0.265 33 S C 0.947 175.583 174.600 0.059 0.000 1.240 33 S CA -0.082 58.160 58.200 0.071 0.000 0.986 33 S CB 0.709 63.946 63.200 0.063 0.000 0.985 33 S HN 0.664 nan 8.310 nan 0.000 0.562 34 K N 0.679 121.105 120.400 0.043 0.000 2.002 34 K HA -0.043 4.277 4.320 0.000 0.000 0.209 34 K C 2.298 178.920 176.600 0.037 0.000 1.048 34 K CA 1.469 57.779 56.287 0.038 0.000 0.930 34 K CB -1.056 31.462 32.500 0.029 0.000 0.714 34 K HN 0.818 nan 8.250 nan 0.000 0.438 35 G N 1.143 109.962 108.800 0.032 0.000 2.432 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 35 G C 1.137 176.050 174.900 0.023 0.000 1.135 35 G CA 0.688 45.803 45.100 0.025 0.000 0.767 35 G HN 0.340 nan 8.290 nan 0.000 0.550 36 E N -0.085 120.134 120.200 0.032 0.000 2.107 36 E HA -0.048 4.302 4.350 0.000 0.000 0.191 36 E C 2.691 179.304 176.600 0.021 0.000 0.982 36 E CA 0.708 57.124 56.400 0.027 0.000 0.809 36 E CB -0.023 29.713 29.700 0.059 0.000 0.756 36 E HN 0.331 nan 8.360 nan 0.000 0.459 37 V N 1.464 121.400 119.914 0.036 0.000 2.427 37 V HA -0.239 3.881 4.120 0.000 0.000 0.248 37 V C 2.320 178.418 176.094 0.007 0.000 1.051 37 V CA 1.715 64.028 62.300 0.022 0.000 1.048 37 V CB -0.681 31.170 31.823 0.047 0.000 0.666 37 V HN 0.280 nan 8.190 nan 0.000 0.456 38 A N 0.204 123.038 122.820 0.022 0.000 1.858 38 A HA -0.238 4.082 4.320 0.000 0.000 0.216 38 A C 2.028 179.621 177.584 0.015 0.000 1.190 38 A CA 2.013 54.066 52.037 0.026 0.000 0.617 38 A CB -0.694 18.322 19.000 0.028 0.000 0.827 38 A HN 0.511 nan 8.150 nan 0.000 0.443 39 D N 0.204 120.606 120.400 0.003 0.000 2.103 39 D HA -0.141 4.499 4.640 0.000 0.000 0.190 39 D C 2.298 178.586 176.300 -0.020 0.000 0.997 39 D CA 1.842 55.837 54.000 -0.008 0.000 0.833 39 D CB -0.747 40.042 40.800 -0.018 0.000 0.961 39 D HN 0.402 nan 8.370 nan 0.000 0.447 40 A N 0.763 123.561 122.820 -0.038 0.000 1.903 40 A HA -0.227 4.093 4.320 0.000 0.000 0.219 40 A C 2.615 180.166 177.584 -0.056 0.000 1.191 40 A CA 2.096 54.093 52.037 -0.066 0.000 0.638 40 A CB -0.964 17.986 19.000 -0.084 0.000 0.823 40 A HN 0.179 nan 8.150 nan 0.000 0.451 41 V N -0.178 119.720 119.914 -0.027 0.000 2.261 41 V HA -0.268 3.852 4.120 0.000 0.000 0.246 41 V C 2.396 178.586 176.094 0.159 0.000 1.047 41 V CA 2.271 64.620 62.300 0.081 0.000 1.015 41 V CB -0.909 30.945 31.823 0.052 0.000 0.642 41 V HN 0.645 nan 8.190 nan 0.000 0.446 42 E N -0.258 119.990 120.200 0.080 0.000 2.160 42 E HA -0.249 4.101 4.350 0.000 0.000 0.195 42 E C 2.206 178.833 176.600 0.046 0.000 0.991 42 E CA 1.505 57.947 56.400 0.070 0.000 0.810 42 E CB -0.063 29.661 29.700 0.039 0.000 0.742 42 E HN 0.712 nan 8.360 nan 0.000 0.466 43 E N 0.157 120.361 120.200 0.005 0.000 2.086 43 E HA -0.084 4.266 4.350 0.000 0.000 0.190 43 E C 2.114 178.663 176.600 -0.084 0.000 0.975 43 E CA 0.378 56.757 56.400 -0.035 0.000 0.813 43 E CB 0.124 29.793 29.700 -0.052 0.000 0.768 43 E HN 0.094 nan 8.360 nan 0.000 0.457 44 Q N -0.459 119.250 119.800 -0.152 0.000 2.297 44 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 44 Q C 0.753 176.415 176.000 -0.563 0.000 0.962 44 Q CA 1.176 56.745 55.803 -0.389 0.000 0.879 44 Q CB 0.291 28.688 28.738 -0.568 0.000 0.947 44 Q HN 0.474 nan 8.270 nan 0.000 0.462 45 Y N -1.150 119.145 120.300 -0.008 0.000 2.499 45 Y HA 0.120 4.670 4.550 0.000 0.000 0.253 45 Y C -0.110 175.800 175.900 0.018 0.000 1.105 45 Y CA -0.573 57.539 58.100 0.019 0.000 1.240 45 Y CB 0.849 39.340 38.460 0.051 0.000 1.289 45 Y HN 0.001 nan 8.280 nan 0.000 0.534 46 D N 1.325 121.794 120.400 0.116 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.795 175.559 176.300 0.090 0.000 1.142 46 D CA 0.954 54.999 54.000 0.075 0.000 0.755 46 D CB -0.858 39.972 40.800 0.049 0.000 1.014 46 D HN 0.214 nan 8.370 nan 0.000 0.420 47 V N -2.203 117.770 119.914 0.098 0.000 3.156 47 V HA 0.883 5.003 4.120 0.000 0.000 0.310 47 V C 0.298 176.428 176.094 0.059 0.000 1.234 47 V CA -0.514 61.833 62.300 0.079 0.000 1.065 47 V CB 2.309 34.187 31.823 0.091 0.000 1.088 47 V HN 0.120 nan 8.190 nan 0.000 0.451 48 T N 1.270 115.852 114.554 0.047 0.000 2.809 48 T HA 0.583 4.933 4.350 0.000 0.000 0.296 48 T C -0.433 174.289 174.700 0.037 0.000 1.015 48 T CA -0.231 61.892 62.100 0.037 0.000 0.954 48 T CB 1.076 69.961 68.868 0.028 0.000 0.950 48 T HN 0.680 nan 8.240 nan 0.000 0.450 49 V N 4.369 124.307 119.914 0.040 0.000 2.488 49 V HA 0.186 4.306 4.120 0.000 0.000 0.277 49 V C 1.072 177.184 176.094 0.031 0.000 1.046 49 V CA -0.203 62.121 62.300 0.041 0.000 0.986 49 V CB 1.220 33.072 31.823 0.049 0.000 0.989 49 V HN 0.814 nan 8.190 nan 0.000 0.475 50 E N 2.634 122.851 120.200 0.029 0.000 2.079 50 E HA 0.100 4.450 4.350 0.000 0.000 0.191 50 E C 0.571 177.185 176.600 0.023 0.000 0.961 50 E CA 0.550 56.964 56.400 0.023 0.000 0.823 50 E CB 0.468 30.179 29.700 0.020 0.000 0.789 50 E HN 0.749 nan 8.360 nan 0.000 0.459 51 Q N -0.092 119.724 119.800 0.025 0.000 2.418 51 Q HA 0.464 4.804 4.340 0.000 0.000 0.282 51 Q C -1.866 174.153 176.000 0.031 0.000 1.044 51 Q CA -0.472 55.345 55.803 0.024 0.000 0.813 51 Q CB 2.663 31.411 28.738 0.018 0.000 1.428 51 Q HN -0.120 nan 8.270 nan 0.000 0.402 52 V N 3.383 123.316 119.914 0.031 0.000 2.482 52 V HA 0.449 4.569 4.120 0.000 0.000 0.295 52 V C -0.842 175.268 176.094 0.026 0.000 1.026 52 V CA -0.731 61.592 62.300 0.038 0.000 0.856 52 V CB 1.850 33.701 31.823 0.047 0.000 1.001 52 V HN 0.748 nan 8.190 nan 0.000 0.424 53 N N 2.608 121.320 118.700 0.020 0.000 2.362 53 N HA 0.683 5.423 4.740 0.000 0.000 0.298 53 N C -0.416 175.097 175.510 0.005 0.000 1.048 53 N CA -0.367 52.688 53.050 0.009 0.000 0.858 53 N CB 2.725 41.212 38.487 0.001 0.000 1.218 53 N HN 0.769 nan 8.380 nan 0.000 0.488 54 T N -1.166 113.389 114.554 0.002 0.000 2.930 54 T HA 0.492 4.842 4.350 0.000 0.000 0.290 54 T C -0.654 174.037 174.700 -0.016 0.000 1.052 54 T CA -0.808 61.289 62.100 -0.004 0.000 1.017 54 T CB 2.585 71.456 68.868 0.005 0.000 1.137 54 T HN 0.530 nan 8.240 nan 0.000 0.511 55 Q N 0.651 120.436 119.800 -0.026 0.000 2.352 55 Q HA 0.281 4.621 4.340 0.000 0.000 0.270 55 Q C -1.831 174.149 176.000 -0.033 0.000 1.006 55 Q CA -0.744 55.041 55.803 -0.032 0.000 0.880 55 Q CB 1.762 30.473 28.738 -0.045 0.000 1.392 55 Q HN 0.698 nan 8.270 nan 0.000 0.401 56 N N 2.555 121.239 118.700 -0.026 0.000 2.500 56 N HA 0.202 4.942 4.740 0.000 0.000 0.236 56 N C -0.967 174.530 175.510 -0.023 0.000 1.022 56 N CA 0.091 53.126 53.050 -0.025 0.000 0.935 56 N CB 1.529 40.002 38.487 -0.023 0.000 1.147 56 N HN 0.532 nan 8.380 nan 0.000 0.512 57 T N 2.318 116.858 114.554 -0.023 0.000 2.900 57 T HA 0.076 4.426 4.350 0.000 0.000 0.307 57 T C 1.768 176.467 174.700 -0.003 0.000 1.065 57 T CA -0.151 61.940 62.100 -0.015 0.000 1.105 57 T CB 0.575 69.434 68.868 -0.015 0.000 0.979 57 T HN 0.231 nan 8.240 nan 0.000 0.544 58 M N 2.413 122.015 119.600 0.003 0.000 2.766 58 M HA 0.038 4.518 4.480 0.000 0.000 0.208 58 M C 0.098 176.406 176.300 0.014 0.000 1.152 58 M CA 0.557 55.861 55.300 0.006 0.000 1.013 58 M CB -1.136 31.468 32.600 0.007 0.000 1.813 58 M HN 0.442 nan 8.290 nan 0.000 0.478 59 D N -0.915 119.497 120.400 0.020 0.000 2.469 59 D HA 0.292 4.932 4.640 0.000 0.000 0.213 59 D C 1.440 177.754 176.300 0.023 0.000 1.135 59 D CA 0.582 54.600 54.000 0.030 0.000 0.834 59 D CB 0.653 41.486 40.800 0.054 0.000 1.009 59 D HN 0.448 nan 8.370 nan 0.000 0.507 60 G N 0.996 109.802 108.800 0.010 0.000 2.159 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 60 G C 0.150 175.049 174.900 -0.002 0.000 0.977 60 G CA 0.064 45.163 45.100 -0.001 0.000 0.652 60 G HN 0.365 nan 8.290 nan 0.000 0.531 61 E N -0.381 119.826 120.200 0.011 0.000 2.263 61 E HA 0.532 4.882 4.350 0.000 0.000 0.264 61 E C -0.324 176.274 176.600 -0.003 0.000 0.923 61 E CA -0.985 55.424 56.400 0.014 0.000 0.802 61 E CB 1.849 31.584 29.700 0.058 0.000 1.228 61 E HN 0.183 nan 8.360 nan 0.000 0.417 62 K N 2.072 122.466 120.400 -0.010 0.000 2.211 62 K HA 0.204 4.524 4.320 0.000 0.000 0.275 62 K C -0.842 175.745 176.600 -0.021 0.000 1.024 62 K CA -0.458 55.818 56.287 -0.019 0.000 0.887 62 K CB 0.973 33.462 32.500 -0.018 0.000 1.084 62 K HN 0.306 nan 8.250 nan 0.000 0.463 63 K N 2.877 123.246 120.400 -0.052 0.000 2.235 63 K HA 0.447 4.767 4.320 0.000 0.000 0.266 63 K C -1.513 175.056 176.600 -0.051 0.000 0.980 63 K CA -0.601 55.629 56.287 -0.095 0.000 0.849 63 K CB 1.618 33.986 32.500 -0.219 0.000 1.098 63 K HN 0.639 nan 8.250 nan 0.000 0.445 64 A N 3.710 126.529 122.820 -0.002 0.000 2.303 64 A HA 0.474 4.794 4.320 0.000 0.000 0.320 64 A C -1.041 176.560 177.584 0.029 0.000 1.192 64 A CA -0.741 51.322 52.037 0.043 0.000 0.821 64 A CB 1.343 20.413 19.000 0.116 0.000 1.188 64 A HN 0.485 nan 8.150 nan 0.000 0.492 65 V N 4.023 123.940 119.914 0.005 0.000 2.311 65 V HA 0.308 4.428 4.120 0.000 0.000 0.275 65 V C -0.318 175.788 176.094 0.019 0.000 1.022 65 V CA -0.342 61.947 62.300 -0.018 0.000 0.830 65 V CB 1.018 32.820 31.823 -0.034 0.000 1.012 65 V HN 0.611 nan 8.190 nan 0.000 0.452 66 V N 5.795 125.732 119.914 0.037 0.000 2.370 66 V HA 0.485 4.605 4.120 0.000 0.000 0.283 66 V C 0.284 176.395 176.094 0.029 0.000 1.023 66 V CA -0.737 61.605 62.300 0.070 0.000 0.857 66 V CB 1.553 33.484 31.823 0.181 0.000 0.985 66 V HN 0.807 nan 8.190 nan 0.000 0.443 67 R N 4.730 125.246 120.500 0.026 0.000 2.265 67 R HA 0.613 4.954 4.340 0.000 0.000 0.319 67 R C -0.925 175.389 176.300 0.022 0.000 1.006 67 R CA -0.544 55.565 56.100 0.015 0.000 0.880 67 R CB 0.812 31.120 30.300 0.014 0.000 1.077 67 R HN 0.690 nan 8.270 nan 0.000 0.454 68 L N 2.596 123.828 121.223 0.015 0.000 2.399 68 L HA 0.326 4.666 4.340 0.000 0.000 0.265 68 L C 0.762 177.643 176.870 0.018 0.000 1.089 68 L CA -0.732 54.120 54.840 0.020 0.000 0.802 68 L CB 1.569 43.636 42.059 0.013 0.000 1.180 68 L HN 0.749 nan 8.230 nan 0.000 0.454 69 S N -0.431 115.282 115.700 0.021 0.000 2.589 69 S HA 0.053 4.523 4.470 0.000 0.000 0.265 69 S C 0.748 175.357 174.600 0.016 0.000 1.342 69 S CA -0.564 57.647 58.200 0.018 0.000 1.005 69 S CB 0.775 63.986 63.200 0.019 0.000 0.909 69 S HN 0.677 nan 8.310 nan 0.000 0.555 70 E N 0.565 120.774 120.200 0.015 0.000 2.267 70 E HA -0.204 4.146 4.350 0.000 0.000 0.197 70 E C 1.024 177.633 176.600 0.015 0.000 0.998 70 E CA 1.370 57.779 56.400 0.015 0.000 0.830 70 E CB -0.254 29.454 29.700 0.014 0.000 0.751 70 E HN 0.750 nan 8.360 nan 0.000 0.491 71 D N 0.730 121.140 120.400 0.016 0.000 2.097 71 D HA -0.086 4.554 4.640 0.000 0.000 0.195 71 D C 0.327 176.638 176.300 0.018 0.000 0.989 71 D CA 1.010 55.020 54.000 0.017 0.000 0.827 71 D CB 0.232 41.043 40.800 0.018 0.000 0.966 71 D HN 0.103 nan 8.370 nan 0.000 0.456 72 D N -0.069 120.342 120.400 0.019 0.000 2.294 72 D HA 0.175 4.815 4.640 0.000 0.000 0.250 72 D C -0.816 175.491 176.300 0.012 0.000 1.058 72 D CA -0.169 53.842 54.000 0.018 0.000 0.950 72 D CB 1.525 42.339 40.800 0.023 0.000 1.158 72 D HN -0.021 nan 8.370 nan 0.000 0.453 73 D N -0.549 119.856 120.400 0.008 0.000 2.454 73 D HA 0.377 5.017 4.640 0.000 0.000 0.247 73 D C 0.726 177.018 176.300 -0.015 0.000 1.129 73 D CA -0.608 53.392 54.000 0.000 0.000 0.877 73 D CB 1.196 41.999 40.800 0.005 0.000 1.082 73 D HN 0.314 nan 8.370 nan 0.000 0.537 74 A N 3.426 126.229 122.820 -0.029 0.000 1.940 74 A HA -0.332 3.988 4.320 0.000 0.000 0.221 74 A C 1.865 179.409 177.584 -0.068 0.000 1.190 74 A CA 1.806 53.807 52.037 -0.060 0.000 0.647 74 A CB -0.542 18.414 19.000 -0.074 0.000 0.821 74 A HN 0.746 nan 8.150 nan 0.000 0.457 75 Q N -0.792 118.975 119.800 -0.054 0.000 2.096 75 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 75 Q C 2.015 177.994 176.000 -0.034 0.000 0.982 75 Q CA 1.722 57.493 55.803 -0.053 0.000 0.850 75 Q CB -0.265 28.447 28.738 -0.043 0.000 0.901 75 Q HN 0.802 nan 8.270 nan 0.000 0.422 76 E N 0.100 120.289 120.200 -0.018 0.000 2.106 76 E HA -0.126 4.224 4.350 0.000 0.000 0.192 76 E C 2.104 178.709 176.600 0.008 0.000 0.984 76 E CA 1.145 57.545 56.400 -0.001 0.000 0.806 76 E CB 0.114 29.819 29.700 0.008 0.000 0.750 76 E HN 0.146 nan 8.360 nan 0.000 0.458 77 V N 1.300 121.211 119.914 -0.005 0.000 2.358 77 V HA -0.221 3.899 4.120 0.000 0.000 0.246 77 V C 2.306 178.397 176.094 -0.006 0.000 1.047 77 V CA 1.818 64.120 62.300 0.003 0.000 1.035 77 V CB -0.627 31.163 31.823 -0.054 0.000 0.658 77 V HN 0.287 nan 8.190 nan 0.000 0.452 78 A N 0.803 123.593 122.820 -0.049 0.000 1.968 78 A HA -0.142 4.178 4.320 0.000 0.000 0.217 78 A C 2.527 180.110 177.584 -0.002 0.000 1.169 78 A CA 1.791 53.801 52.037 -0.046 0.000 0.638 78 A CB -0.621 18.323 19.000 -0.094 0.000 0.812 78 A HN 0.662 nan 8.150 nan 0.000 0.446 79 S N 1.173 116.872 115.700 -0.002 0.000 2.402 79 S HA -0.219 4.251 4.470 0.000 0.000 0.229 79 S C 1.918 176.535 174.600 0.029 0.000 1.021 79 S CA 1.084 59.289 58.200 0.008 0.000 0.974 79 S CB -0.603 62.598 63.200 0.001 0.000 0.800 79 S HN 0.758 nan 8.310 nan 0.000 0.484 80 R N 1.855 122.383 120.500 0.047 0.000 2.328 80 R HA 0.197 4.537 4.340 0.000 0.000 0.207 80 R C 1.042 177.386 176.300 0.073 0.000 1.056 80 R CA 0.753 56.889 56.100 0.060 0.000 1.016 80 R CB -0.991 29.353 30.300 0.073 0.000 0.872 80 R HN 0.712 nan 8.270 nan 0.000 0.471 81 I N 0.000 120.620 120.570 0.083 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.356 61.300 0.093 0.000 0.000 81 I CB 0.000 38.095 38.000 0.159 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000