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 2r13_1_A DATA FIRST_RESID 30 DATA SEQUENCE SNARFYVKDH RNKAMINLHI QKDNPKIVHA FDMEDLGDKA VYCRCWRSKK DATA SEQUENCE FPFCDGAHTK HNEETGDNVG PLIIKK 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 30 S HA 0.000 nan 4.470 nan 0.000 0.000 30 S C 0.000 174.652 174.600 0.086 0.000 0.000 30 S CA 0.000 58.218 58.200 0.030 0.000 0.000 30 S CB 0.000 63.157 63.200 -0.071 0.000 0.000 31 N N 2.980 121.798 118.700 0.198 0.000 2.437 31 N HA 0.436 5.206 4.740 0.050 0.000 0.243 31 N C 0.887 176.635 175.510 0.396 0.000 1.041 31 N CA 0.141 53.356 53.050 0.275 0.000 0.940 31 N CB 1.313 40.019 38.487 0.364 0.000 1.133 31 N HN 0.694 nan 8.380 nan 0.000 0.506 32 A N 4.363 127.326 122.820 0.238 0.000 2.125 32 A HA -0.097 4.253 4.320 0.050 0.000 0.219 32 A C 1.924 179.676 177.584 0.279 0.000 1.156 32 A CA 0.920 53.101 52.037 0.241 0.000 0.671 32 A CB -0.164 18.893 19.000 0.094 0.000 0.794 32 A HN 0.767 nan 8.150 nan 0.000 0.459 33 R N -1.840 118.780 120.500 0.199 0.000 2.285 33 R HA -0.020 4.350 4.340 0.050 0.000 0.213 33 R C 0.698 176.945 176.300 -0.087 0.000 1.068 33 R CA 1.021 57.136 56.100 0.024 0.000 1.004 33 R CB -0.290 29.964 30.300 -0.077 0.000 0.873 33 R HN 0.579 nan 8.270 nan 0.000 0.467 34 F N -1.243 118.755 119.950 0.081 0.000 2.765 34 F HA 0.130 4.683 4.527 0.044 0.000 0.302 34 F C -0.002 175.606 175.800 -0.319 0.000 1.111 34 F CA -0.039 57.885 58.000 -0.126 0.000 1.359 34 F CB 0.389 39.254 39.000 -0.225 0.000 1.097 34 F HN -0.126 nan 8.300 nan 0.000 0.577 35 Y N -0.341 120.046 120.300 0.145 0.000 2.331 35 Y HA 0.441 5.025 4.550 0.057 0.000 0.338 35 Y C -0.019 175.917 175.900 0.061 0.000 0.992 35 Y CA -1.372 56.790 58.100 0.102 0.000 1.121 35 Y CB 1.085 39.599 38.460 0.090 0.000 1.184 35 Y HN -0.443 nan 8.280 nan 0.000 0.469 36 V N 5.368 125.370 119.914 0.146 0.000 2.405 36 V HA 0.110 4.260 4.120 0.050 0.000 0.264 36 V C 0.173 176.372 176.094 0.175 0.000 1.048 36 V CA -1.003 61.362 62.300 0.109 0.000 0.966 36 V CB -0.130 31.743 31.823 0.084 0.000 1.015 36 V HN 0.688 nan 8.190 nan 0.000 0.477 37 K N 2.771 123.255 120.400 0.141 0.000 2.276 37 K HA 0.127 4.477 4.320 0.050 0.000 0.259 37 K C -0.111 176.614 176.600 0.208 0.000 1.001 37 K CA -0.647 55.727 56.287 0.146 0.000 0.927 37 K CB 0.311 32.868 32.500 0.095 0.000 0.969 37 K HN 0.579 nan 8.250 nan 0.000 0.490 38 D N 2.290 122.778 120.400 0.146 0.000 2.752 38 D HA -0.092 4.578 4.640 0.050 0.000 0.225 38 D C -0.222 176.177 176.300 0.166 0.000 1.104 38 D CA 1.289 55.354 54.000 0.108 0.000 0.832 38 D CB -0.091 40.743 40.800 0.057 0.000 1.161 38 D HN 0.541 nan 8.370 nan 0.000 0.505 39 H N -1.618 117.466 119.070 0.023 0.000 3.042 39 H HA 0.479 5.039 4.556 0.007 0.000 0.346 39 H C -0.638 174.699 175.328 0.014 0.000 1.294 39 H CA -1.380 54.678 56.048 0.017 0.000 1.141 39 H CB 0.817 30.589 29.762 0.016 0.000 1.872 39 H HN 0.178 nan 8.280 nan 0.000 0.541 40 R N 1.667 122.194 120.500 0.044 0.000 2.449 40 R HA 0.080 4.450 4.340 0.050 0.000 0.296 40 R C -0.302 175.994 176.300 -0.007 0.000 1.047 40 R CA -0.295 55.798 56.100 -0.011 0.000 1.018 40 R CB 0.095 30.414 30.300 0.032 0.000 0.962 40 R HN 0.724 nan 8.270 nan 0.000 0.428 41 N N 2.951 121.597 118.700 -0.090 0.000 2.356 41 N HA -0.092 4.679 4.740 0.050 0.000 0.252 41 N C -0.230 175.302 175.510 0.037 0.000 1.241 41 N CA 0.788 53.806 53.050 -0.054 0.000 0.861 41 N CB 0.717 39.170 38.487 -0.057 0.000 1.075 41 N HN 0.609 nan 8.380 nan 0.000 0.461 42 K N 1.443 121.894 120.400 0.085 0.000 2.380 42 K HA 0.273 4.624 4.320 0.050 0.000 0.198 42 K C -0.127 176.492 176.600 0.032 0.000 1.070 42 K CA -0.260 56.064 56.287 0.062 0.000 1.040 42 K CB 0.688 33.237 32.500 0.081 0.000 0.903 42 K HN 0.531 nan 8.250 nan 0.000 0.549 43 A N 1.805 124.645 122.820 0.034 0.000 2.354 43 A HA 0.385 4.736 4.320 0.050 0.000 0.269 43 A C 0.183 177.759 177.584 -0.014 0.000 1.109 43 A CA -0.407 51.640 52.037 0.018 0.000 0.800 43 A CB 0.155 19.176 19.000 0.036 0.000 1.045 43 A HN 0.103 nan 8.150 nan 0.000 0.489 44 M N 2.062 121.644 119.600 -0.030 0.000 2.240 44 M HA 0.164 4.675 4.480 0.050 0.000 0.333 44 M C 0.616 176.867 176.300 -0.081 0.000 1.110 44 M CA 0.396 55.651 55.300 -0.074 0.000 1.173 44 M CB 0.475 33.025 32.600 -0.084 0.000 1.458 44 M HN 0.695 nan 8.290 nan 0.000 0.458 45 I N 0.435 120.910 120.570 -0.159 0.000 2.512 45 I HA -0.057 4.143 4.170 0.050 0.000 0.247 45 I C 0.955 176.935 176.117 -0.229 0.000 1.094 45 I CA 0.430 61.620 61.300 -0.184 0.000 1.427 45 I CB -0.036 37.804 38.000 -0.266 0.000 1.149 45 I HN 0.675 nan 8.210 nan 0.000 0.438 46 N N 1.245 119.703 118.700 -0.403 0.000 2.444 46 N HA 0.213 4.983 4.740 0.050 0.000 0.271 46 N C 0.145 175.571 175.510 -0.139 0.000 1.069 46 N CA 0.250 53.115 53.050 -0.307 0.000 0.965 46 N CB 1.062 39.193 38.487 -0.594 0.000 1.092 46 N HN 0.126 nan 8.380 nan 0.000 0.476 47 L N 1.993 123.202 121.223 -0.023 0.000 2.638 47 L HA 0.240 4.611 4.340 0.050 0.000 0.232 47 L C 0.698 177.631 176.870 0.104 0.000 1.099 47 L CA 0.138 54.994 54.840 0.026 0.000 0.883 47 L CB -0.006 42.081 42.059 0.046 0.000 1.136 47 L HN 0.677 nan 8.230 nan 0.000 0.492 48 H N -0.997 118.057 119.070 -0.027 0.000 3.640 48 H HA 0.329 4.914 4.556 0.048 0.000 0.240 48 H C 0.463 175.792 175.328 0.001 0.000 1.003 48 H CA -0.394 55.650 56.048 -0.007 0.000 1.082 48 H CB 0.612 30.380 29.762 0.009 0.000 1.327 48 H HN -0.073 nan 8.280 nan 0.000 0.692 49 I N 2.998 123.555 120.570 -0.021 0.000 2.496 49 I HA 0.014 4.214 4.170 0.050 0.000 0.285 49 I C 0.258 176.350 176.117 -0.041 0.000 1.080 49 I CA 0.410 61.685 61.300 -0.041 0.000 1.404 49 I CB 0.765 38.741 38.000 -0.041 0.000 1.403 49 I HN 0.399 nan 8.210 nan 0.000 0.539 50 Q N 4.728 124.504 119.800 -0.040 0.000 2.431 50 Q HA -0.209 4.161 4.340 0.050 0.000 0.344 50 Q C 0.562 176.538 176.000 -0.041 0.000 1.384 50 Q CA 0.270 56.066 55.803 -0.011 0.000 0.984 50 Q CB -0.434 28.344 28.738 0.067 0.000 1.204 50 Q HN 0.534 nan 8.270 nan 0.000 0.392 51 K N 0.174 120.522 120.400 -0.085 0.000 2.555 51 K HA -0.055 4.295 4.320 0.050 0.000 0.193 51 K C 0.615 177.183 176.600 -0.054 0.000 1.032 51 K CA 0.579 56.820 56.287 -0.076 0.000 1.004 51 K CB 0.356 32.803 32.500 -0.089 0.000 0.804 51 K HN 0.370 nan 8.250 nan 0.000 0.496 52 D N 0.237 120.611 120.400 -0.043 0.000 2.340 52 D HA -0.063 4.608 4.640 0.050 0.000 0.220 52 D C 0.308 176.591 176.300 -0.028 0.000 1.039 52 D CA 0.249 54.230 54.000 -0.032 0.000 0.866 52 D CB 0.053 40.838 40.800 -0.025 0.000 0.913 52 D HN 0.007 nan 8.370 nan 0.000 0.523 53 N N 1.864 120.548 118.700 -0.027 0.000 2.422 53 N HA 0.084 4.854 4.740 0.050 0.000 0.266 53 N C -1.592 173.898 175.510 -0.032 0.000 1.007 53 N CA -1.606 51.430 53.050 -0.024 0.000 0.941 53 N CB 1.952 40.432 38.487 -0.011 0.000 1.115 53 N HN -0.168 nan 8.380 nan 0.000 0.492 54 P HA -0.024 nan 4.420 nan 0.000 0.226 54 P C -0.463 176.810 177.300 -0.044 0.000 1.153 54 P CA 0.921 63.997 63.100 -0.040 0.000 0.777 54 P CB 0.508 32.188 31.700 -0.033 0.000 0.794 55 K N 0.426 120.806 120.400 -0.032 0.000 2.690 55 K HA 0.315 4.665 4.320 0.050 0.000 0.264 55 K C -1.210 175.395 176.600 0.009 0.000 1.040 55 K CA -0.592 55.681 56.287 -0.023 0.000 0.946 55 K CB 1.109 33.596 32.500 -0.021 0.000 1.268 55 K HN -0.152 nan 8.250 nan 0.000 0.473 56 I N 4.676 125.285 120.570 0.065 0.000 2.337 56 I HA 0.195 4.395 4.170 0.050 0.000 0.291 56 I C -0.415 175.821 176.117 0.197 0.000 1.046 56 I CA -0.660 60.733 61.300 0.155 0.000 1.324 56 I CB 1.258 39.486 38.000 0.379 0.000 1.409 56 I HN 0.178 nan 8.210 nan 0.000 0.494 57 V N 5.859 125.775 119.914 0.003 0.000 2.656 57 V HA 0.401 4.551 4.120 0.050 0.000 0.307 57 V C -0.793 175.150 176.094 -0.252 0.000 1.051 57 V CA -0.805 61.483 62.300 -0.021 0.000 0.893 57 V CB 1.956 33.753 31.823 -0.043 0.000 0.999 57 V HN 0.591 nan 8.190 nan 0.000 0.426 58 H N 1.799 120.797 119.070 -0.121 0.000 2.495 58 H HA 0.847 5.432 4.556 0.049 0.000 0.348 58 H C -0.119 174.958 175.328 -0.417 0.000 1.113 58 H CA -0.088 55.767 56.048 -0.321 0.000 1.195 58 H CB 1.949 31.511 29.762 -0.333 0.000 1.521 58 H HN 0.949 nan 8.280 nan 0.000 0.509 59 A N 3.297 125.808 122.820 -0.514 0.000 2.359 59 A HA 0.648 4.998 4.320 0.050 0.000 0.303 59 A C -1.607 175.630 177.584 -0.578 0.000 1.066 59 A CA -0.533 51.269 52.037 -0.391 0.000 0.730 59 A CB 0.441 19.312 19.000 -0.216 0.000 1.211 59 A HN 0.480 nan 8.150 nan 0.000 0.439 60 F N 1.016 120.944 119.950 -0.037 0.000 2.563 60 F HA 0.418 4.974 4.527 0.049 0.000 0.316 60 F C -0.130 175.678 175.800 0.013 0.000 1.076 60 F CA -0.576 57.429 58.000 0.010 0.000 0.921 60 F CB 2.145 41.169 39.000 0.040 0.000 1.209 60 F HN 0.478 nan 8.300 nan 0.000 0.462 61 D N 3.603 124.139 120.400 0.227 0.000 2.225 61 D HA 0.234 4.904 4.640 0.050 0.000 0.248 61 D C 1.024 177.408 176.300 0.140 0.000 1.096 61 D CA -0.087 53.995 54.000 0.137 0.000 0.863 61 D CB 1.746 42.603 40.800 0.094 0.000 1.156 61 D HN 0.562 nan 8.370 nan 0.000 0.450 62 M N 1.255 120.915 119.600 0.101 0.000 2.144 62 M HA -0.233 4.278 4.480 0.050 0.000 0.260 62 M C 1.415 177.754 176.300 0.066 0.000 1.067 62 M CA 1.599 56.948 55.300 0.082 0.000 1.095 62 M CB -0.448 32.186 32.600 0.058 0.000 1.365 62 M HN 0.243 nan 8.290 nan 0.000 0.406 63 E N 1.052 121.288 120.200 0.059 0.000 2.147 63 E HA -0.207 4.173 4.350 0.050 0.000 0.199 63 E C 1.436 178.066 176.600 0.051 0.000 1.005 63 E CA 1.511 57.939 56.400 0.047 0.000 0.810 63 E CB -0.501 29.225 29.700 0.043 0.000 0.736 63 E HN 0.527 nan 8.360 nan 0.000 0.460 64 D N -0.596 119.849 120.400 0.076 0.000 2.333 64 D HA 0.034 4.704 4.640 0.050 0.000 0.208 64 D C 0.045 176.378 176.300 0.055 0.000 0.984 64 D CA 0.053 54.101 54.000 0.079 0.000 0.873 64 D CB 0.066 40.946 40.800 0.133 0.000 0.935 64 D HN 0.086 nan 8.370 nan 0.000 0.521 65 L N 0.574 121.827 121.223 0.050 0.000 2.436 65 L HA 0.346 4.716 4.340 0.050 0.000 0.265 65 L C 1.573 178.433 176.870 -0.016 0.000 1.168 65 L CA 0.087 54.933 54.840 0.010 0.000 0.815 65 L CB 0.856 42.934 42.059 0.032 0.000 1.109 65 L HN -0.095 nan 8.230 nan 0.000 0.462 66 G N 0.447 109.215 108.800 -0.054 0.000 2.624 66 G HA2 0.077 4.067 3.960 0.050 0.000 0.217 66 G HA3 0.077 4.067 3.960 0.050 0.000 0.217 66 G C 0.386 175.257 174.900 -0.048 0.000 1.506 66 G CA -0.099 44.966 45.100 -0.057 0.000 1.072 66 G HN 0.648 nan 8.290 nan 0.000 0.568 67 D N -0.541 119.826 120.400 -0.055 0.000 2.144 67 D HA 0.043 4.713 4.640 0.050 0.000 0.200 67 D C 0.863 177.133 176.300 -0.051 0.000 0.978 67 D CA 1.209 55.182 54.000 -0.045 0.000 0.833 67 D CB 0.279 41.052 40.800 -0.045 0.000 0.961 67 D HN 0.270 nan 8.370 nan 0.000 0.470 68 K N -0.454 119.899 120.400 -0.078 0.000 2.550 68 K HA 0.591 4.941 4.320 0.050 0.000 0.252 68 K C -1.974 174.535 176.600 -0.152 0.000 0.943 68 K CA -0.593 55.639 56.287 -0.091 0.000 0.806 68 K CB 2.289 34.740 32.500 -0.082 0.000 1.289 68 K HN -0.087 nan 8.250 nan 0.000 0.435 69 A N 2.905 125.616 122.820 -0.182 0.000 2.371 69 A HA 0.651 5.001 4.320 0.050 0.000 0.311 69 A C -1.348 175.976 177.584 -0.433 0.000 1.068 69 A CA -0.659 51.157 52.037 -0.368 0.000 0.744 69 A CB 1.687 20.411 19.000 -0.459 0.000 1.239 69 A HN 0.322 nan 8.150 nan 0.000 0.435 70 V N 3.112 122.763 119.914 -0.439 0.000 2.376 70 V HA 0.354 4.504 4.120 0.050 0.000 0.287 70 V C -1.348 174.549 176.094 -0.328 0.000 1.015 70 V CA -0.383 61.751 62.300 -0.277 0.000 0.834 70 V CB 0.365 32.112 31.823 -0.127 0.000 1.001 70 V HN 0.751 nan 8.190 nan 0.000 0.428 71 Y N 2.451 122.687 120.300 -0.107 0.000 2.342 71 Y HA 0.464 5.044 4.550 0.049 0.000 0.334 71 Y C 0.723 176.472 175.900 -0.250 0.000 1.067 71 Y CA -0.553 57.386 58.100 -0.268 0.000 1.128 71 Y CB 1.390 39.657 38.460 -0.321 0.000 1.200 71 Y HN 0.677 nan 8.280 nan 0.000 0.464 72 C N 4.620 123.798 119.300 -0.203 0.000 2.632 72 C HA 0.288 4.778 4.460 0.050 0.000 0.415 72 C C 1.134 176.028 174.990 -0.159 0.000 1.332 72 C CA -0.376 58.560 59.018 -0.137 0.000 1.874 72 C CB -0.482 27.216 27.740 -0.069 0.000 2.596 72 C HN 0.993 nan 8.230 nan 0.000 0.590 73 R N 3.269 123.734 120.500 -0.058 0.000 2.565 73 R HA 0.142 4.512 4.340 0.050 0.000 0.347 73 R C 1.122 177.473 176.300 0.085 0.000 1.010 73 R CA 0.361 56.451 56.100 -0.017 0.000 1.126 73 R CB 0.011 30.329 30.300 0.029 0.000 1.331 73 R HN 0.946 nan 8.270 nan 0.000 0.552 74 C N -2.839 116.500 119.300 0.065 0.000 3.228 74 C HA 0.274 4.764 4.460 0.050 0.000 0.290 74 C C 0.233 175.353 174.990 0.216 0.000 1.301 74 C CA -0.707 58.382 59.018 0.117 0.000 1.703 74 C CB -0.744 27.028 27.740 0.052 0.000 2.141 74 C HN 0.713 nan 8.230 nan 0.000 0.656 75 W N 1.097 122.428 121.300 0.051 0.000 3.750 75 W HA -0.159 4.535 4.660 0.057 0.000 0.329 75 W C 1.216 177.664 176.519 -0.119 0.000 1.247 75 W CA 0.710 57.944 57.345 -0.185 0.000 0.698 75 W CB -1.945 27.367 29.460 -0.246 0.000 2.324 75 W HN 0.351 nan 8.180 nan 0.000 1.357 76 R N -0.646 119.926 120.500 0.121 0.000 2.469 76 R HA 0.189 4.559 4.340 0.050 0.000 0.250 76 R C 1.040 177.414 176.300 0.123 0.000 0.909 76 R CA 0.462 56.627 56.100 0.109 0.000 1.050 76 R CB 0.364 30.725 30.300 0.102 0.000 1.256 76 R HN 0.081 nan 8.270 nan 0.000 0.550 77 S N 1.379 117.185 115.700 0.177 0.000 2.533 77 S HA 0.066 4.566 4.470 0.050 0.000 0.282 77 S C 1.034 175.743 174.600 0.181 0.000 1.304 77 S CA -0.067 58.239 58.200 0.177 0.000 1.063 77 S CB 0.849 64.173 63.200 0.207 0.000 0.881 77 S HN 0.121 nan 8.310 nan 0.000 0.493 78 K N 3.175 123.652 120.400 0.130 0.000 2.362 78 K HA 0.007 4.358 4.320 0.050 0.000 0.200 78 K C 1.000 177.689 176.600 0.149 0.000 1.046 78 K CA 0.933 57.295 56.287 0.126 0.000 0.952 78 K CB 0.042 32.592 32.500 0.083 0.000 0.753 78 K HN 0.536 nan 8.250 nan 0.000 0.466 79 K N 0.269 120.764 120.400 0.158 0.000 2.440 79 K HA 0.098 4.449 4.320 0.050 0.000 0.206 79 K C -0.332 176.392 176.600 0.207 0.000 1.025 79 K CA -0.479 55.913 56.287 0.174 0.000 1.135 79 K CB 0.155 32.736 32.500 0.134 0.000 0.856 79 K HN -0.043 nan 8.250 nan 0.000 0.502 80 F N 3.790 123.762 119.950 0.036 0.000 2.623 80 F HA -0.073 4.487 4.527 0.055 0.000 0.381 80 F C -1.068 174.660 175.800 -0.120 0.000 1.081 80 F CA -1.286 56.663 58.000 -0.085 0.000 1.293 80 F CB 0.795 39.746 39.000 -0.081 0.000 1.006 80 F HN 0.086 nan 8.300 nan 0.000 0.578 81 P HA -0.012 nan 4.420 nan 0.000 0.245 81 P C -0.544 176.030 177.300 -1.210 0.000 1.212 81 P CA 0.511 62.487 63.100 -1.874 0.000 0.774 81 P CB -0.268 30.378 31.700 -1.757 0.000 0.999 82 F N 0.344 120.050 119.950 -0.407 0.000 2.379 82 F HA 0.261 4.819 4.527 0.051 0.000 0.332 82 F C 1.346 177.033 175.800 -0.188 0.000 1.096 82 F CA -1.050 56.767 58.000 -0.305 0.000 1.105 82 F CB 0.302 39.136 39.000 -0.278 0.000 1.189 82 F HN -0.112 nan 8.300 nan 0.000 0.515 83 C N 3.274 122.591 119.300 0.029 0.000 2.585 83 C HA 0.279 4.770 4.460 0.050 0.000 0.406 83 C C 0.799 175.835 174.990 0.077 0.000 1.312 83 C CA -0.436 58.625 59.018 0.072 0.000 1.924 83 C CB -0.952 26.837 27.740 0.082 0.000 2.578 83 C HN 0.927 nan 8.230 nan 0.000 0.580 84 D N 2.039 122.486 120.400 0.078 0.000 2.479 84 D HA 0.220 4.891 4.640 0.050 0.000 0.218 84 D C 1.209 177.499 176.300 -0.017 0.000 1.177 84 D CA 0.530 54.549 54.000 0.032 0.000 0.830 84 D CB -0.231 40.591 40.800 0.037 0.000 1.014 84 D HN 1.241 nan 8.370 nan 0.000 0.503 85 G N 0.155 108.924 108.800 -0.052 0.000 2.176 85 G HA2 -0.326 3.664 3.960 0.050 0.000 0.253 85 G HA3 -0.326 3.664 3.960 0.050 0.000 0.253 85 G C 1.314 175.953 174.900 -0.434 0.000 0.979 85 G CA 0.382 45.282 45.100 -0.332 0.000 0.641 85 G HN 0.785 nan 8.290 nan 0.000 0.530 86 A N 1.005 123.725 122.820 -0.167 0.000 2.024 86 A HA -0.078 4.272 4.320 0.050 0.000 0.220 86 A C 1.991 179.554 177.584 -0.036 0.000 1.164 86 A CA 2.236 54.235 52.037 -0.064 0.000 0.643 86 A CB -0.928 18.095 19.000 0.038 0.000 0.806 86 A HN 1.257 nan 8.150 nan 0.000 0.451 87 H N -0.214 118.912 119.070 0.094 0.000 2.460 87 H HA -0.156 4.429 4.556 0.048 0.000 0.297 87 H C 1.888 177.297 175.328 0.136 0.000 1.103 87 H CA 1.877 58.003 56.048 0.129 0.000 1.292 87 H CB -1.324 28.498 29.762 0.100 0.000 1.376 87 H HN 0.577 nan 8.280 nan 0.000 0.531 88 T N -0.550 113.910 114.554 -0.156 0.000 2.821 88 T HA -0.086 4.294 4.350 0.050 0.000 0.267 88 T C 1.919 176.635 174.700 0.028 0.000 1.046 88 T CA 1.093 63.188 62.100 -0.010 0.000 1.139 88 T CB -0.092 68.724 68.868 -0.087 0.000 0.871 88 T HN 0.365 nan 8.240 nan 0.000 0.454 89 K N 0.056 120.466 120.400 0.018 0.000 2.025 89 K HA -0.103 4.248 4.320 0.050 0.000 0.207 89 K C 2.368 179.012 176.600 0.073 0.000 1.049 89 K CA 1.587 57.897 56.287 0.037 0.000 0.933 89 K CB -0.399 32.121 32.500 0.033 0.000 0.714 89 K HN 0.546 nan 8.250 nan 0.000 0.438 90 H N 1.701 120.800 119.070 0.049 0.000 2.319 90 H HA -0.094 4.487 4.556 0.041 0.000 0.299 90 H C 1.791 177.160 175.328 0.068 0.000 1.092 90 H CA 2.015 58.105 56.048 0.069 0.000 1.302 90 H CB -0.017 29.806 29.762 0.103 0.000 1.373 90 H HN 0.129 nan 8.280 nan 0.000 0.497 91 N N 0.167 118.872 118.700 0.009 0.000 2.120 91 N HA -0.145 4.626 4.740 0.050 0.000 0.188 91 N C 1.972 177.440 175.510 -0.070 0.000 1.024 91 N CA 1.413 54.437 53.050 -0.044 0.000 0.852 91 N CB -0.386 38.161 38.487 0.100 0.000 1.003 91 N HN 0.503 nan 8.380 nan 0.000 0.424 92 E N 1.340 121.523 120.200 -0.028 0.000 2.106 92 E HA -0.100 4.281 4.350 0.050 0.000 0.192 92 E C 1.455 178.028 176.600 -0.046 0.000 0.984 92 E CA 1.249 57.634 56.400 -0.024 0.000 0.806 92 E CB -0.045 29.652 29.700 -0.006 0.000 0.750 92 E HN 0.422 nan 8.360 nan 0.000 0.458 93 E N -1.061 119.101 120.200 -0.064 0.000 2.152 93 E HA -0.071 4.309 4.350 0.050 0.000 0.192 93 E C 1.589 178.137 176.600 -0.086 0.000 0.983 93 E CA 1.537 57.901 56.400 -0.058 0.000 0.818 93 E CB 0.101 29.781 29.700 -0.032 0.000 0.758 93 E HN 0.447 nan 8.360 nan 0.000 0.467 94 T N -4.168 110.284 114.554 -0.171 0.000 2.985 94 T HA 0.297 4.677 4.350 0.050 0.000 0.254 94 T C 1.499 176.128 174.700 -0.118 0.000 1.021 94 T CA 0.351 62.350 62.100 -0.168 0.000 0.957 94 T CB 0.939 69.620 68.868 -0.312 0.000 1.047 94 T HN 0.220 nan 8.240 nan 0.000 0.511 95 G N 1.327 110.062 108.800 -0.108 0.000 2.148 95 G HA2 -0.227 3.763 3.960 0.050 0.000 0.254 95 G HA3 -0.227 3.763 3.960 0.050 0.000 0.254 95 G C -0.128 174.749 174.900 -0.038 0.000 0.981 95 G CA 0.215 45.283 45.100 -0.052 0.000 0.670 95 G HN 0.678 nan 8.290 nan 0.000 0.528 96 D N 0.511 120.862 120.400 -0.081 0.000 2.414 96 D HA 0.408 5.078 4.640 0.050 0.000 0.259 96 D C 1.208 177.539 176.300 0.051 0.000 1.269 96 D CA 0.207 54.210 54.000 0.005 0.000 1.028 96 D CB 0.342 41.172 40.800 0.050 0.000 1.093 96 D HN 0.344 nan 8.370 nan 0.000 0.545 97 N N -0.251 118.508 118.700 0.099 0.000 2.547 97 N HA 0.070 4.840 4.740 0.050 0.000 0.285 97 N C -0.619 174.947 175.510 0.094 0.000 1.600 97 N CA -0.412 52.690 53.050 0.086 0.000 0.872 97 N CB -0.482 38.039 38.487 0.055 0.000 1.412 97 N HN 0.115 nan 8.380 nan 0.000 0.489 98 V N -2.205 117.797 119.914 0.146 0.000 2.904 98 V HA 1.035 5.185 4.120 0.050 0.000 0.305 98 V C 0.687 176.789 176.094 0.013 0.000 1.067 98 V CA -0.081 62.279 62.300 0.100 0.000 1.044 98 V CB 1.073 32.975 31.823 0.132 0.000 1.050 98 V HN 0.333 nan 8.190 nan 0.000 0.475 99 G N 1.832 110.582 108.800 -0.082 0.000 2.645 99 G HA2 0.720 4.710 3.960 0.050 0.000 0.292 99 G HA3 0.720 4.710 3.960 0.050 0.000 0.292 99 G C -3.280 171.494 174.900 -0.209 0.000 1.415 99 G CA -0.943 43.973 45.100 -0.307 0.000 0.785 99 G HN 0.748 nan 8.290 nan 0.000 0.483 100 P HA 0.487 nan 4.420 nan 0.000 0.277 100 P C -0.964 176.308 177.300 -0.047 0.000 1.271 100 P CA -0.532 62.501 63.100 -0.111 0.000 0.795 100 P CB 1.610 33.255 31.700 -0.092 0.000 1.101 101 L N 0.580 121.808 121.223 0.008 0.000 2.313 101 L HA 0.506 4.876 4.340 0.050 0.000 0.283 101 L C -0.692 176.230 176.870 0.088 0.000 1.013 101 L CA -0.523 54.346 54.840 0.048 0.000 0.816 101 L CB 0.508 42.605 42.059 0.063 0.000 1.236 101 L HN 0.181 nan 8.230 nan 0.000 0.419 102 I N 6.041 126.642 120.570 0.050 0.000 2.404 102 I HA 0.425 4.625 4.170 0.050 0.000 0.293 102 I C -0.715 175.436 176.117 0.058 0.000 0.992 102 I CA -0.553 60.764 61.300 0.028 0.000 1.149 102 I CB 1.627 39.621 38.000 -0.010 0.000 1.315 102 I HN 0.407 nan 8.210 nan 0.000 0.446 103 I N 6.837 127.450 120.570 0.072 0.000 2.406 103 I HA 0.403 4.603 4.170 0.050 0.000 0.290 103 I C -0.304 175.827 176.117 0.024 0.000 0.999 103 I CA -0.647 60.699 61.300 0.077 0.000 1.124 103 I CB 1.570 39.666 38.000 0.161 0.000 1.289 103 I HN 0.630 nan 8.210 nan 0.000 0.441 104 K N 4.270 124.678 120.400 0.014 0.000 2.435 104 K HA 0.985 5.335 4.320 0.050 0.000 0.251 104 K C -0.699 175.902 176.600 0.001 0.000 0.954 104 K CA -0.890 55.394 56.287 -0.005 0.000 0.820 104 K CB 2.458 34.951 32.500 -0.013 0.000 1.292 104 K HN 0.472 nan 8.250 nan 0.000 0.436 105 K N 0.000 120.396 120.400 -0.007 0.000 2.780 105 K HA 0.000 4.350 4.320 0.050 0.000 0.191 105 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 105 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543