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 3nxa_1_D DATA FIRST_RESID 4 DATA SEQUENCE CYTELEKAVI VLVENFYKYV SKYSLVKNKI SKSSFREMLQ KELNHMLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGR ISFDEYWTLI GGITGPIAKL IHEQE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.890 174.990 -0.166 0.000 1.270 4 C CA 0.000 58.846 59.018 -0.287 0.000 1.963 4 C CB 0.000 27.527 27.740 -0.354 0.000 2.134 5 Y N 1.245 121.554 120.300 0.015 0.000 2.712 5 Y HA -0.118 4.432 4.550 -0.000 0.000 0.033 5 Y C 0.760 176.674 175.900 0.023 0.000 1.937 5 Y CA 0.913 59.025 58.100 0.020 0.000 1.267 5 Y CB -1.580 36.894 38.460 0.024 0.000 1.929 5 Y HN 0.899 nan 8.280 nan 0.000 0.282 6 T N -0.691 113.988 114.554 0.208 0.000 2.856 6 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 6 T C 1.211 175.976 174.700 0.109 0.000 1.062 6 T CA -0.147 62.025 62.100 0.120 0.000 1.083 6 T CB 1.282 70.204 68.868 0.091 0.000 0.984 6 T HN 0.549 nan 8.240 nan 0.000 0.542 7 E N 0.227 120.476 120.200 0.081 0.000 2.204 7 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 7 E C 1.842 178.476 176.600 0.056 0.000 0.990 7 E CA 0.534 56.974 56.400 0.068 0.000 0.821 7 E CB -0.235 29.499 29.700 0.056 0.000 0.750 7 E HN 0.625 nan 8.360 nan 0.000 0.477 8 L N 1.777 123.034 121.223 0.056 0.000 2.046 8 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 8 L C 1.894 178.792 176.870 0.046 0.000 1.077 8 L CA 1.804 56.677 54.840 0.055 0.000 0.747 8 L CB -0.366 41.726 42.059 0.055 0.000 0.896 8 L HN -0.020 nan 8.230 nan 0.000 0.432 9 E N -0.271 119.948 120.200 0.032 0.000 2.070 9 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 9 E C 2.110 178.645 176.600 -0.108 0.000 1.004 9 E CA 1.861 58.237 56.400 -0.040 0.000 0.805 9 E CB -0.214 29.454 29.700 -0.053 0.000 0.744 9 E HN 0.502 nan 8.360 nan 0.000 0.451 10 K N 0.353 120.719 120.400 -0.057 0.000 2.103 10 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 10 K C 2.161 178.759 176.600 -0.003 0.000 1.048 10 K CA 1.185 57.440 56.287 -0.053 0.000 0.930 10 K CB -0.150 32.366 32.500 0.027 0.000 0.716 10 K HN 0.090 nan 8.250 nan 0.000 0.444 11 A N 0.846 123.686 122.820 0.033 0.000 2.014 11 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 11 A C 2.283 179.928 177.584 0.102 0.000 1.163 11 A CA 0.883 52.957 52.037 0.062 0.000 0.652 11 A CB -0.261 18.775 19.000 0.060 0.000 0.808 11 A HN 0.066 nan 8.150 nan 0.000 0.449 12 V N 0.405 120.384 119.914 0.108 0.000 2.548 12 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 12 V C 2.268 178.456 176.094 0.157 0.000 1.055 12 V CA 1.310 63.726 62.300 0.194 0.000 1.065 12 V CB -0.476 31.427 31.823 0.135 0.000 0.681 12 V HN 0.496 nan 8.190 nan 0.000 0.462 13 I N -0.280 120.313 120.570 0.039 0.000 2.394 13 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 13 I C 2.428 178.603 176.117 0.096 0.000 1.136 13 I CA 1.253 62.567 61.300 0.024 0.000 1.425 13 I CB -1.187 36.736 38.000 -0.129 0.000 1.079 13 I HN 0.146 nan 8.210 nan 0.000 0.425 14 V N 0.480 120.454 119.914 0.099 0.000 2.490 14 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 14 V C 2.457 178.679 176.094 0.214 0.000 1.061 14 V CA 1.303 63.682 62.300 0.131 0.000 1.064 14 V CB -0.399 31.484 31.823 0.099 0.000 0.670 14 V HN 0.255 nan 8.190 nan 0.000 0.461 15 L N -1.106 120.285 121.223 0.280 0.000 2.131 15 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 15 L C 2.292 179.521 176.870 0.600 0.000 1.087 15 L CA 1.222 56.304 54.840 0.405 0.000 0.767 15 L CB -0.418 41.875 42.059 0.391 0.000 0.917 15 L HN 0.094 nan 8.230 nan 0.000 0.441 16 V N -0.674 119.562 119.914 0.537 0.000 2.358 16 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 16 V C 2.516 178.899 176.094 0.481 0.000 1.047 16 V CA 1.430 64.043 62.300 0.521 0.000 1.035 16 V CB -0.341 31.630 31.823 0.247 0.000 0.658 16 V HN 0.401 nan 8.190 nan 0.000 0.452 17 E N 0.086 120.483 120.200 0.330 0.000 2.106 17 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 17 E C 2.037 178.806 176.600 0.283 0.000 0.984 17 E CA 1.386 57.951 56.400 0.275 0.000 0.806 17 E CB -0.629 29.165 29.700 0.156 0.000 0.750 17 E HN 0.688 nan 8.360 nan 0.000 0.458 18 N N 0.244 119.116 118.700 0.288 0.000 2.069 18 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 18 N C 1.658 177.348 175.510 0.301 0.000 1.031 18 N CA 1.182 54.411 53.050 0.297 0.000 0.852 18 N CB -0.346 38.319 38.487 0.296 0.000 1.018 18 N HN 0.079 nan 8.380 nan 0.000 0.423 19 F N -0.005 119.949 119.950 0.006 0.000 2.134 19 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 19 F C 1.479 177.195 175.800 -0.139 0.000 1.097 19 F CA 1.361 59.127 58.000 -0.391 0.000 1.264 19 F CB -0.742 37.980 39.000 -0.464 0.000 1.001 19 F HN 0.120 nan 8.300 nan 0.000 0.479 20 Y N 0.325 120.716 120.300 0.152 0.000 2.439 20 Y HA -0.059 4.490 4.550 -0.000 0.000 0.292 20 Y C 2.361 178.204 175.900 -0.095 0.000 1.130 20 Y CA 1.300 59.393 58.100 -0.011 0.000 1.254 20 Y CB -0.581 37.937 38.460 0.096 0.000 1.000 20 Y HN 0.042 nan 8.280 nan 0.000 0.554 21 K N -0.834 119.610 120.400 0.075 0.000 2.442 21 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 21 K C 0.418 176.783 176.600 -0.391 0.000 1.042 21 K CA 1.026 57.243 56.287 -0.116 0.000 0.958 21 K CB -0.105 32.344 32.500 -0.085 0.000 0.766 21 K HN 0.337 nan 8.250 nan 0.000 0.474 22 Y N -0.682 119.527 120.300 -0.151 0.000 2.467 22 Y HA 0.137 4.687 4.550 -0.000 0.000 0.250 22 Y C 0.047 175.812 175.900 -0.226 0.000 1.155 22 Y CA -0.414 57.580 58.100 -0.177 0.000 1.249 22 Y CB 0.951 39.300 38.460 -0.185 0.000 1.146 22 Y HN -0.272 nan 8.280 nan 0.000 0.524 23 V N 1.654 121.444 119.914 -0.206 0.000 2.583 23 V HA 0.099 4.219 4.120 -0.000 0.000 0.287 23 V C 0.297 176.326 176.094 -0.108 0.000 1.051 23 V CA -0.817 61.377 62.300 -0.177 0.000 1.010 23 V CB 1.000 32.738 31.823 -0.142 0.000 0.988 23 V HN 0.272 nan 8.190 nan 0.000 0.478 24 S N 5.048 120.705 115.700 -0.071 0.000 2.531 24 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 24 S C -0.044 174.504 174.600 -0.088 0.000 1.305 24 S CA -0.672 57.489 58.200 -0.065 0.000 1.058 24 S CB 0.356 63.542 63.200 -0.022 0.000 0.899 24 S HN 0.680 nan 8.310 nan 0.000 0.493 25 K N 1.871 122.165 120.400 -0.176 0.000 2.511 25 K HA -0.085 4.235 4.320 -0.000 0.000 0.280 25 K C -0.467 175.864 176.600 -0.448 0.000 1.008 25 K CA 0.379 56.425 56.287 -0.401 0.000 1.050 25 K CB -0.102 32.077 32.500 -0.536 0.000 0.889 25 K HN 0.796 nan 8.250 nan 0.000 0.484 26 Y N -1.298 119.001 120.300 -0.001 0.000 4.936 26 Y HA -0.286 4.264 4.550 -0.000 0.000 0.260 26 Y C 0.520 176.422 175.900 0.004 0.000 0.928 26 Y CA 0.747 58.847 58.100 0.001 0.000 1.869 26 Y CB -2.316 36.142 38.460 -0.002 0.000 1.344 26 Y HN 0.495 nan 8.280 nan 0.000 0.521 27 S N 0.488 116.240 115.700 0.086 0.000 2.564 27 S HA 0.361 4.831 4.470 -0.000 0.000 0.278 27 S C 1.152 175.796 174.600 0.073 0.000 1.333 27 S CA -0.189 58.053 58.200 0.070 0.000 1.048 27 S CB 0.790 64.010 63.200 0.034 0.000 0.900 27 S HN 0.359 nan 8.310 nan 0.000 0.505 28 L N 5.100 126.363 121.223 0.066 0.000 2.376 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.219 28 L C 0.055 176.958 176.870 0.054 0.000 1.133 28 L CA 0.571 55.446 54.840 0.058 0.000 0.816 28 L CB 0.251 42.339 42.059 0.049 0.000 0.933 28 L HN 0.480 nan 8.230 nan 0.000 0.449 29 V N 0.118 120.063 119.914 0.051 0.000 2.318 29 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 29 V C 0.766 176.900 176.094 0.067 0.000 1.030 29 V CA -0.299 62.036 62.300 0.058 0.000 0.844 29 V CB 1.043 32.895 31.823 0.048 0.000 1.015 29 V HN 0.205 nan 8.190 nan 0.000 0.460 30 K N 2.536 122.993 120.400 0.094 0.000 2.426 30 K HA 0.116 4.436 4.320 -0.000 0.000 0.193 30 K C 0.740 177.463 176.600 0.206 0.000 1.028 30 K CA 0.559 56.923 56.287 0.127 0.000 1.047 30 K CB 0.130 32.706 32.500 0.127 0.000 0.821 30 K HN 0.631 nan 8.250 nan 0.000 0.513 31 N N 0.378 119.193 118.700 0.191 0.000 2.204 31 N HA 0.077 4.817 4.740 -0.000 0.000 0.219 31 N C -1.143 174.538 175.510 0.285 0.000 1.151 31 N CA -0.055 53.160 53.050 0.275 0.000 0.867 31 N CB 0.703 39.347 38.487 0.262 0.000 1.043 31 N HN -0.081 nan 8.380 nan 0.000 0.516 32 K N 0.825 121.299 120.400 0.123 0.000 2.469 32 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 32 K C -0.833 175.684 176.600 -0.138 0.000 0.939 32 K CA -0.829 55.516 56.287 0.097 0.000 0.812 32 K CB 2.443 35.002 32.500 0.098 0.000 1.301 32 K HN 0.000 nan 8.250 nan 0.000 0.433 33 I N -1.563 118.891 120.570 -0.194 0.000 2.676 33 I HA 0.472 4.641 4.170 -0.000 0.000 0.309 33 I C 0.345 176.452 176.117 -0.017 0.000 0.990 33 I CA -0.682 60.512 61.300 -0.178 0.000 1.168 33 I CB 1.871 39.725 38.000 -0.243 0.000 1.343 33 I HN 0.624 nan 8.210 nan 0.000 0.482 34 S N 3.044 118.752 115.700 0.013 0.000 2.632 34 S HA 0.323 4.793 4.470 -0.000 0.000 0.267 34 S C 0.783 175.431 174.600 0.080 0.000 1.276 34 S CA -0.617 57.607 58.200 0.040 0.000 0.998 34 S CB 1.392 64.615 63.200 0.038 0.000 0.953 34 S HN 0.792 nan 8.310 nan 0.000 0.547 35 K N 0.990 121.433 120.400 0.072 0.000 2.059 35 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 35 K C 2.565 179.250 176.600 0.141 0.000 1.050 35 K CA 2.023 58.379 56.287 0.114 0.000 0.927 35 K CB -0.626 31.916 32.500 0.071 0.000 0.714 35 K HN 0.823 nan 8.250 nan 0.000 0.447 36 S N 0.470 116.223 115.700 0.088 0.000 2.387 36 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 36 S C 2.087 176.729 174.600 0.070 0.000 1.026 36 S CA 1.347 59.588 58.200 0.068 0.000 0.972 36 S CB -0.171 63.058 63.200 0.049 0.000 0.814 36 S HN 0.122 nan 8.310 nan 0.000 0.477 37 S N 1.454 117.208 115.700 0.091 0.000 2.382 37 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 37 S C 1.344 175.946 174.600 0.004 0.000 1.027 37 S CA 1.221 59.495 58.200 0.123 0.000 0.991 37 S CB -0.690 62.615 63.200 0.174 0.000 0.823 37 S HN 0.579 nan 8.310 nan 0.000 0.469 38 F N 2.695 122.599 119.950 -0.077 0.000 2.095 38 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 38 F C 2.357 178.082 175.800 -0.125 0.000 1.104 38 F CA 1.394 59.327 58.000 -0.112 0.000 1.232 38 F CB -0.270 38.713 39.000 -0.029 0.000 0.987 38 F HN -0.001 nan 8.300 nan 0.000 0.475 39 R N 0.178 120.622 120.500 -0.094 0.000 2.097 39 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 39 R C 2.329 178.514 176.300 -0.191 0.000 1.135 39 R CA 2.128 58.147 56.100 -0.136 0.000 0.934 39 R CB -0.850 29.444 30.300 -0.010 0.000 0.846 39 R HN 0.441 nan 8.270 nan 0.000 0.431 40 E N 0.509 120.641 120.200 -0.114 0.000 2.086 40 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 40 E C 2.018 178.491 176.600 -0.212 0.000 1.012 40 E CA 1.754 58.109 56.400 -0.075 0.000 0.812 40 E CB -0.093 29.655 29.700 0.079 0.000 0.743 40 E HN 0.279 nan 8.360 nan 0.000 0.453 41 M N 0.415 119.698 119.600 -0.528 0.000 2.117 41 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 41 M C 2.064 178.069 176.300 -0.491 0.000 1.065 41 M CA 1.305 56.099 55.300 -0.844 0.000 1.114 41 M CB -0.083 31.721 32.600 -1.328 0.000 1.361 41 M HN 0.231 nan 8.290 nan 0.000 0.408 42 L N -0.027 120.876 121.223 -0.533 0.000 1.994 42 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 42 L C 2.556 179.287 176.870 -0.233 0.000 1.071 42 L CA 1.778 56.371 54.840 -0.411 0.000 0.745 42 L CB -1.083 40.693 42.059 -0.472 0.000 0.892 42 L HN 0.426 nan 8.230 nan 0.000 0.431 43 Q N 0.544 120.236 119.800 -0.181 0.000 2.045 43 Q HA -0.270 4.070 4.340 -0.000 0.000 0.215 43 Q C 1.806 177.756 176.000 -0.083 0.000 1.026 43 Q CA 2.578 58.318 55.803 -0.105 0.000 0.885 43 Q CB 0.058 28.754 28.738 -0.069 0.000 0.984 43 Q HN 0.345 nan 8.270 nan 0.000 0.414 44 K N -0.722 119.637 120.400 -0.067 0.000 2.444 44 K HA 0.034 4.354 4.320 -0.000 0.000 0.193 44 K C 0.774 177.332 176.600 -0.071 0.000 1.024 44 K CA 0.456 56.722 56.287 -0.036 0.000 1.077 44 K CB 0.668 33.187 32.500 0.031 0.000 0.833 44 K HN 0.276 nan 8.250 nan 0.000 0.517 45 E N -0.117 120.016 120.200 -0.111 0.000 2.500 45 E HA 0.131 4.481 4.350 -0.000 0.000 0.217 45 E C 0.115 176.630 176.600 -0.143 0.000 0.848 45 E CA 0.049 56.389 56.400 -0.100 0.000 1.217 45 E CB 0.527 30.176 29.700 -0.086 0.000 1.217 45 E HN 0.011 nan 8.360 nan 0.000 0.573 46 L N 1.854 122.982 121.223 -0.159 0.000 3.186 46 L HA 0.276 4.616 4.340 -0.000 0.000 0.317 46 L C 0.714 177.516 176.870 -0.113 0.000 1.296 46 L CA 0.063 54.818 54.840 -0.142 0.000 0.870 46 L CB 0.353 42.326 42.059 -0.144 0.000 1.302 46 L HN -0.123 nan 8.230 nan 0.000 0.590 47 N N -0.639 117.983 118.700 -0.130 0.000 2.148 47 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 47 N C 1.429 177.004 175.510 0.108 0.000 1.031 47 N CA 1.402 54.442 53.050 -0.016 0.000 0.848 47 N CB 0.207 38.709 38.487 0.025 0.000 1.005 47 N HN 0.417 nan 8.380 nan 0.000 0.427 48 H N 1.031 120.086 119.070 -0.025 0.000 2.251 48 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 48 H C 2.041 177.355 175.328 -0.023 0.000 1.078 48 H CA 1.320 57.356 56.048 -0.020 0.000 1.246 48 H CB -0.879 28.874 29.762 -0.015 0.000 1.358 48 H HN 0.232 nan 8.280 nan 0.000 0.488 49 M N -0.075 119.603 119.600 0.130 0.000 2.419 49 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 49 M C -0.083 176.226 176.300 0.015 0.000 1.073 49 M CA 0.808 56.132 55.300 0.040 0.000 1.056 49 M CB 0.021 32.619 32.600 -0.004 0.000 1.394 49 M HN -0.019 nan 8.290 nan 0.000 0.444 73 R N 0.062 120.573 120.500 0.019 0.000 2.649 73 R HA 0.651 4.991 4.340 -0.000 0.000 0.270 73 R C -0.313 176.003 176.300 0.027 0.000 1.105 73 R CA -0.217 55.898 56.100 0.025 0.000 1.193 73 R CB 0.863 31.182 30.300 0.033 0.000 1.120 73 R HN 0.285 nan 8.270 nan 0.000 0.561 74 I N 1.275 121.869 120.570 0.040 0.000 2.321 74 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 74 I C 0.507 176.730 176.117 0.177 0.000 0.998 74 I CA -0.388 60.947 61.300 0.057 0.000 1.227 74 I CB 1.535 39.529 38.000 -0.009 0.000 1.368 74 I HN 0.684 nan 8.210 nan 0.000 0.466 75 S N 5.152 120.940 115.700 0.147 0.000 2.624 75 S HA 0.178 4.648 4.470 -0.000 0.000 0.263 75 S C 0.985 175.622 174.600 0.061 0.000 1.287 75 S CA -0.383 57.926 58.200 0.183 0.000 0.990 75 S CB 0.703 63.958 63.200 0.092 0.000 0.950 75 S HN 0.596 nan 8.310 nan 0.000 0.561 76 F N 1.367 121.102 119.950 -0.359 0.000 2.120 76 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 76 F C 1.754 177.468 175.800 -0.143 0.000 1.095 76 F CA 2.275 59.879 58.000 -0.660 0.000 1.249 76 F CB -0.535 38.023 39.000 -0.736 0.000 0.995 76 F HN 0.614 nan 8.300 nan 0.000 0.480 77 D N 0.048 120.425 120.400 -0.038 0.000 2.117 77 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 77 D C 2.178 178.424 176.300 -0.090 0.000 0.987 77 D CA 1.602 55.571 54.000 -0.052 0.000 0.829 77 D CB -0.410 40.392 40.800 0.003 0.000 0.961 77 D HN 0.470 nan 8.370 nan 0.000 0.460 78 E N -0.730 119.428 120.200 -0.070 0.000 2.107 78 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 78 E C 1.942 178.475 176.600 -0.112 0.000 0.982 78 E CA 0.257 56.614 56.400 -0.072 0.000 0.809 78 E CB -0.102 29.564 29.700 -0.057 0.000 0.756 78 E HN 0.353 nan 8.360 nan 0.000 0.459 79 Y N 0.393 120.553 120.300 -0.233 0.000 2.181 79 Y HA -0.279 4.270 4.550 -0.000 0.000 0.288 79 Y C 2.025 177.809 175.900 -0.194 0.000 1.146 79 Y CA 1.583 59.559 58.100 -0.208 0.000 1.164 79 Y CB -0.390 38.004 38.460 -0.110 0.000 0.982 79 Y HN 0.197 nan 8.280 nan 0.000 0.515 80 W N 1.364 122.261 121.300 -0.671 0.000 2.317 80 W HA -0.269 4.391 4.660 -0.000 0.000 0.318 80 W C 1.979 178.274 176.519 -0.374 0.000 1.227 80 W CA 2.952 59.936 57.345 -0.601 0.000 1.269 80 W CB -0.839 28.323 29.460 -0.496 0.000 1.155 80 W HN 0.123 nan 8.180 nan 0.000 0.484 81 T N 1.528 116.058 114.554 -0.040 0.000 2.833 81 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 81 T C 1.919 176.531 174.700 -0.147 0.000 1.054 81 T CA 1.597 63.664 62.100 -0.056 0.000 1.135 81 T CB -0.381 68.462 68.868 -0.041 0.000 0.869 81 T HN 0.085 nan 8.240 nan 0.000 0.466 82 L N 0.131 121.235 121.223 -0.197 0.000 2.127 82 L HA 0.068 4.408 4.340 -0.000 0.000 0.203 82 L C 2.246 179.037 176.870 -0.133 0.000 1.080 82 L CA 0.360 55.109 54.840 -0.151 0.000 0.768 82 L CB -0.324 41.604 42.059 -0.219 0.000 0.924 82 L HN 0.170 nan 8.230 nan 0.000 0.444 83 I N 0.451 120.865 120.570 -0.260 0.000 2.248 83 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 83 I C 2.524 178.440 176.117 -0.335 0.000 1.107 83 I CA 1.853 62.946 61.300 -0.344 0.000 1.373 83 I CB -1.917 35.721 38.000 -0.603 0.000 1.055 83 I HN 0.278 nan 8.210 nan 0.000 0.418 84 G N 0.382 108.968 108.800 -0.357 0.000 2.403 84 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 84 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 84 G C 1.738 176.545 174.900 -0.155 0.000 1.154 84 G CA 0.654 45.589 45.100 -0.276 0.000 0.784 84 G HN 0.478 nan 8.290 nan 0.000 0.538 85 G N 0.662 109.388 108.800 -0.123 0.000 2.470 85 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 85 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 85 G C 1.468 176.328 174.900 -0.067 0.000 1.121 85 G CA 0.804 45.860 45.100 -0.074 0.000 0.766 85 G HN 0.338 nan 8.290 nan 0.000 0.553 86 I N 1.058 121.576 120.570 -0.086 0.000 2.810 86 I HA 0.026 4.196 4.170 -0.000 0.000 0.262 86 I C 2.884 178.953 176.117 -0.078 0.000 1.131 86 I CA 1.669 62.928 61.300 -0.069 0.000 1.453 86 I CB -1.041 36.915 38.000 -0.073 0.000 1.161 86 I HN 0.264 nan 8.210 nan 0.000 0.444 87 T N -1.740 112.748 114.554 -0.110 0.000 3.067 87 T HA 0.104 4.454 4.350 -0.000 0.000 0.257 87 T C 1.911 176.563 174.700 -0.079 0.000 1.105 87 T CA 0.767 62.807 62.100 -0.100 0.000 1.104 87 T CB -0.426 68.360 68.868 -0.137 0.000 0.925 87 T HN 0.256 nan 8.240 nan 0.000 0.498 88 G N 2.640 111.394 108.800 -0.077 0.000 2.404 88 G HA2 0.004 3.964 3.960 -0.000 0.000 0.214 88 G HA3 0.004 3.964 3.960 -0.000 0.000 0.214 88 G C -0.772 174.105 174.900 -0.039 0.000 1.189 88 G CA 0.296 45.361 45.100 -0.059 0.000 0.789 88 G HN 0.480 nan 8.290 nan 0.000 0.533 89 P HA 0.144 nan 4.420 nan 0.000 0.251 89 P C 0.583 177.871 177.300 -0.020 0.000 1.251 89 P CA 0.532 63.617 63.100 -0.024 0.000 0.763 89 P CB 0.058 31.744 31.700 -0.022 0.000 1.067 90 I N -3.165 117.391 120.570 -0.024 0.000 4.442 90 I HA 0.277 4.446 4.170 -0.000 0.000 0.331 90 I C 1.585 177.697 176.117 -0.009 0.000 1.364 90 I CA 0.060 61.351 61.300 -0.015 0.000 1.207 90 I CB 0.316 38.304 38.000 -0.020 0.000 1.298 90 I HN -0.191 nan 8.210 nan 0.000 0.463 91 A N 1.008 123.818 122.820 -0.016 0.000 2.015 91 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 91 A C 2.119 179.716 177.584 0.023 0.000 1.163 91 A CA 1.347 53.379 52.037 -0.009 0.000 0.646 91 A CB -0.275 18.709 19.000 -0.027 0.000 0.806 91 A HN 0.417 nan 8.150 nan 0.000 0.448 92 K N -0.017 120.397 120.400 0.024 0.000 2.025 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 92 K C 1.807 178.447 176.600 0.068 0.000 1.049 92 K CA 1.253 57.575 56.287 0.059 0.000 0.933 92 K CB -0.484 32.040 32.500 0.040 0.000 0.714 92 K HN 0.437 nan 8.250 nan 0.000 0.438 93 L N 1.059 122.303 121.223 0.036 0.000 2.012 93 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 93 L C 2.547 179.437 176.870 0.032 0.000 1.073 93 L CA 1.194 56.049 54.840 0.025 0.000 0.748 93 L CB -0.603 41.463 42.059 0.011 0.000 0.891 93 L HN 0.135 nan 8.230 nan 0.000 0.431 94 I N -0.645 119.948 120.570 0.038 0.000 2.118 94 I HA -0.385 3.785 4.170 -0.000 0.000 0.241 94 I C 2.684 178.850 176.117 0.082 0.000 1.070 94 I CA 1.667 62.993 61.300 0.044 0.000 1.327 94 I CB -0.379 37.640 38.000 0.032 0.000 1.034 94 I HN 0.287 nan 8.210 nan 0.000 0.405 95 H N 0.646 119.712 119.070 -0.007 0.000 2.353 95 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 95 H C 1.753 177.080 175.328 -0.002 0.000 1.090 95 H CA 1.736 57.781 56.048 -0.004 0.000 1.327 95 H CB -0.028 29.732 29.762 -0.003 0.000 1.383 95 H HN 0.221 nan 8.280 nan 0.000 0.508 96 E N -0.182 120.018 120.200 -0.001 0.000 2.416 96 E HA -0.004 4.346 4.350 -0.000 0.000 0.189 96 E C 1.298 177.864 176.600 -0.057 0.000 1.091 96 E CA 0.262 56.622 56.400 -0.067 0.000 0.889 96 E CB -0.032 29.665 29.700 -0.005 0.000 1.015 96 E HN 0.647 nan 8.360 nan 0.000 0.479 97 Q N -0.860 118.912 119.800 -0.046 0.000 2.532 97 Q HA 0.116 4.456 4.340 -0.000 0.000 0.247 97 Q C 0.195 176.172 176.000 -0.038 0.000 0.872 97 Q CA -0.196 55.589 55.803 -0.031 0.000 0.963 97 Q CB 0.464 29.198 28.738 -0.007 0.000 1.159 97 Q HN 0.140 nan 8.270 nan 0.000 0.598 98 E N 0.000 120.178 120.200 -0.037 0.000 2.725 98 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 98 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 98 E CB 0.000 29.708 29.700 0.013 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440