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 2cme_1_D DATA FIRST_RESID 10 DATA SEQUENCE PPALHLVDPQ IQLTITXXXX XXXXXXXXXD PKVYPIILRL GSNLSLSMAR DATA SEQUENCE RNLDSLEARA FQSTPIVVQM TKLATTEELP DEFVVVTAK 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.305 177.300 0.008 0.000 1.155 10 P CA 0.000 63.103 63.100 0.006 0.000 0.800 10 P CB 0.000 31.700 31.700 0.001 0.000 0.726 11 P HA 0.775 nan 4.420 nan 0.000 0.285 11 P C -1.525 175.756 177.300 -0.032 0.000 1.285 11 P CA -0.625 62.483 63.100 0.013 0.000 0.854 11 P CB 1.318 33.037 31.700 0.031 0.000 1.180 12 A N 1.337 124.116 122.820 -0.068 0.000 2.301 12 A HA 0.485 4.805 4.320 0.000 0.000 0.312 12 A C 0.250 177.534 177.584 -0.500 0.000 1.182 12 A CA -0.853 51.042 52.037 -0.237 0.000 0.826 12 A CB 0.184 19.050 19.000 -0.224 0.000 1.134 12 A HN 0.577 nan 8.150 nan 0.000 0.501 13 L N 3.589 124.578 121.223 -0.389 0.000 2.410 13 L HA 0.209 4.549 4.340 0.000 0.000 0.273 13 L C -0.237 176.311 176.870 -0.536 0.000 1.152 13 L CA 0.119 54.753 54.840 -0.344 0.000 0.855 13 L CB 0.165 42.110 42.059 -0.191 0.000 1.129 13 L HN 0.658 nan 8.230 nan 0.000 0.463 14 H N 4.551 123.596 119.070 -0.043 0.000 2.658 14 H HA 0.259 4.815 4.556 0.000 0.000 0.337 14 H C -0.661 174.633 175.328 -0.058 0.000 1.009 14 H CA -0.726 55.297 56.048 -0.042 0.000 1.231 14 H CB 2.636 32.383 29.762 -0.025 0.000 1.508 14 H HN 0.334 nan 8.280 nan 0.000 0.517 15 L N 4.880 126.126 121.223 0.039 0.000 2.278 15 L HA 0.215 4.555 4.340 0.000 0.000 0.287 15 L C -0.600 176.278 176.870 0.012 0.000 1.072 15 L CA -0.444 54.385 54.840 -0.019 0.000 0.819 15 L CB 0.668 42.693 42.059 -0.058 0.000 1.176 15 L HN 0.275 nan 8.230 nan 0.000 0.435 16 V N 5.618 125.539 119.914 0.012 0.000 2.372 16 V HA 0.074 4.194 4.120 0.000 0.000 0.261 16 V C 0.001 176.103 176.094 0.012 0.000 1.055 16 V CA -0.798 61.513 62.300 0.017 0.000 0.930 16 V CB 0.807 32.647 31.823 0.027 0.000 1.031 16 V HN 0.763 nan 8.190 nan 0.000 0.479 17 D N 8.260 128.664 120.400 0.008 0.000 2.567 17 D HA -0.077 4.563 4.640 0.000 0.000 0.228 17 D C -1.139 175.168 176.300 0.012 0.000 1.185 17 D CA -0.489 53.515 54.000 0.006 0.000 0.874 17 D CB 0.181 40.983 40.800 0.004 0.000 1.219 17 D HN 0.327 nan 8.370 nan 0.000 0.494 18 P HA -0.247 nan 4.420 nan 0.000 0.223 18 P C 1.139 178.447 177.300 0.014 0.000 1.144 18 P CA 1.339 64.447 63.100 0.013 0.000 0.783 18 P CB 0.058 31.762 31.700 0.007 0.000 0.771 19 Q N 0.332 120.138 119.800 0.011 0.000 2.112 19 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 19 Q C 0.675 176.684 176.000 0.015 0.000 0.987 19 Q CA 1.159 56.968 55.803 0.011 0.000 0.858 19 Q CB -0.800 27.944 28.738 0.008 0.000 0.905 19 Q HN 0.293 nan 8.270 nan 0.000 0.420 20 I N 1.319 121.901 120.570 0.020 0.000 2.389 20 I HA 0.311 4.481 4.170 0.000 0.000 0.288 20 I C -0.645 175.494 176.117 0.038 0.000 0.999 20 I CA -0.582 60.734 61.300 0.026 0.000 1.129 20 I CB 1.855 39.869 38.000 0.023 0.000 1.288 20 I HN 0.076 nan 8.210 nan 0.000 0.444 21 Q N 4.945 124.773 119.800 0.046 0.000 2.340 21 Q HA 0.493 4.833 4.340 0.000 0.000 0.276 21 Q C -1.284 174.766 176.000 0.083 0.000 1.048 21 Q CA -1.164 54.680 55.803 0.069 0.000 0.832 21 Q CB 3.376 32.152 28.738 0.063 0.000 1.373 21 Q HN 0.402 nan 8.270 nan 0.000 0.409 22 L N 0.972 122.266 121.223 0.118 0.000 2.476 22 L HA 0.336 4.676 4.340 0.000 0.000 0.264 22 L C -0.239 176.728 176.870 0.161 0.000 1.224 22 L CA 1.100 56.015 54.840 0.124 0.000 0.821 22 L CB 0.994 43.129 42.059 0.126 0.000 1.101 22 L HN 0.658 nan 8.230 nan 0.000 0.488 23 T N 3.338 117.972 114.554 0.134 0.000 2.993 23 T HA 0.591 4.941 4.350 0.000 0.000 0.312 23 T C -0.819 173.954 174.700 0.122 0.000 1.115 23 T CA -0.431 61.750 62.100 0.136 0.000 1.027 23 T CB 1.335 70.249 68.868 0.077 0.000 1.116 23 T HN 0.209 nan 8.240 nan 0.000 0.464 24 I N 1.601 122.264 120.570 0.155 0.000 3.217 24 I HA 0.467 4.637 4.170 0.000 0.000 0.308 24 I C 1.545 177.709 176.117 0.078 0.000 1.091 24 I CA -1.045 60.318 61.300 0.105 0.000 1.013 24 I CB 0.729 38.797 38.000 0.114 0.000 1.250 24 I HN 0.824 nan 8.210 nan 0.000 0.496 40 P HA -0.128 nan 4.420 nan 0.000 0.207 40 P C -1.074 176.222 177.300 -0.006 0.000 0.945 40 P CA 0.766 63.871 63.100 0.008 0.000 1.033 40 P CB -0.261 31.437 31.700 -0.004 0.000 1.023 41 K N 2.242 122.649 120.400 0.011 0.000 2.656 41 K HA 0.434 4.754 4.320 0.000 0.000 0.241 41 K C -0.842 175.692 176.600 -0.111 0.000 0.967 41 K CA -0.809 55.452 56.287 -0.043 0.000 0.946 41 K CB 1.985 34.620 32.500 0.226 0.000 1.164 41 K HN 0.023 nan 8.250 nan 0.000 0.459 42 V N 4.160 123.875 119.914 -0.331 0.000 2.357 42 V HA 0.377 4.497 4.120 0.000 0.000 0.284 42 V C -1.149 174.731 176.094 -0.356 0.000 1.018 42 V CA -0.820 61.361 62.300 -0.197 0.000 0.841 42 V CB 0.287 32.060 31.823 -0.083 0.000 0.991 42 V HN 0.528 nan 8.190 nan 0.000 0.437 43 Y N 6.502 126.830 120.300 0.047 0.000 2.364 43 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 43 Y C -1.944 174.009 175.900 0.088 0.000 0.975 43 Y CA -3.379 54.767 58.100 0.075 0.000 1.089 43 Y CB 1.279 39.786 38.460 0.079 0.000 1.192 43 Y HN 0.421 nan 8.280 nan 0.000 0.454 44 P HA 0.079 nan 4.420 nan 0.000 0.272 44 P C -0.482 176.924 177.300 0.177 0.000 1.248 44 P CA 0.198 63.389 63.100 0.152 0.000 0.799 44 P CB 1.410 33.173 31.700 0.105 0.000 0.997 45 I N 0.573 121.202 120.570 0.100 0.000 2.433 45 I HA 0.328 4.498 4.170 0.000 0.000 0.292 45 I C 0.058 176.200 176.117 0.042 0.000 1.001 45 I CA -0.871 60.485 61.300 0.093 0.000 1.119 45 I CB 1.451 39.495 38.000 0.073 0.000 1.289 45 I HN 0.072 nan 8.210 nan 0.000 0.438 46 I N 6.987 127.594 120.570 0.061 0.000 2.433 46 I HA 0.427 4.597 4.170 0.000 0.000 0.292 46 I C -0.332 175.818 176.117 0.056 0.000 1.001 46 I CA -0.657 60.647 61.300 0.007 0.000 1.119 46 I CB 1.748 39.713 38.000 -0.059 0.000 1.289 46 I HN 0.360 nan 8.210 nan 0.000 0.438 47 L N 5.838 127.100 121.223 0.065 0.000 2.305 47 L HA 0.474 4.814 4.340 0.000 0.000 0.284 47 L C 1.192 178.121 176.870 0.097 0.000 1.013 47 L CA -0.775 54.121 54.840 0.093 0.000 0.819 47 L CB 1.612 43.743 42.059 0.121 0.000 1.227 47 L HN 0.495 nan 8.230 nan 0.000 0.417 48 R N 2.871 123.414 120.500 0.071 0.000 2.082 48 R HA 0.047 4.387 4.340 0.000 0.000 0.228 48 R C 0.366 176.721 176.300 0.092 0.000 1.140 48 R CA 1.063 57.196 56.100 0.056 0.000 0.920 48 R CB -0.133 30.193 30.300 0.042 0.000 0.828 48 R HN 0.646 nan 8.270 nan 0.000 0.430 49 L N -1.040 120.236 121.223 0.088 0.000 2.349 49 L HA -0.124 4.216 4.340 0.000 0.000 0.689 49 L C 0.098 177.006 176.870 0.063 0.000 1.055 49 L CA 0.524 55.419 54.840 0.092 0.000 1.394 49 L CB -1.363 40.807 42.059 0.185 0.000 2.124 49 L HN 0.468 nan 8.230 nan 0.000 0.975 50 G N 3.263 112.086 108.800 0.038 0.000 2.564 50 G HA2 0.172 4.132 3.960 0.000 0.000 0.212 50 G HA3 0.172 4.132 3.960 0.000 0.000 0.212 50 G C 0.769 175.682 174.900 0.021 0.000 1.199 50 G CA 0.833 45.950 45.100 0.028 0.000 0.832 50 G HN 1.037 nan 8.290 nan 0.000 0.565 51 S N -0.312 115.397 115.700 0.015 0.000 2.590 51 S HA 0.457 4.927 4.470 0.000 0.000 0.282 51 S C -0.192 174.409 174.600 0.001 0.000 1.136 51 S CA -0.744 57.459 58.200 0.006 0.000 1.030 51 S CB 1.114 64.316 63.200 0.003 0.000 1.195 51 S HN 0.096 nan 8.310 nan 0.000 0.506 52 N N 0.733 119.428 118.700 -0.009 0.000 2.851 52 N HA 0.363 5.103 4.740 0.000 0.000 0.248 52 N C -1.195 174.304 175.510 -0.018 0.000 1.221 52 N CA -0.298 52.739 53.050 -0.022 0.000 0.847 52 N CB 0.450 38.916 38.487 -0.034 0.000 1.150 52 N HN 0.392 nan 8.380 nan 0.000 0.507 53 L N 0.785 122.001 121.223 -0.012 0.000 2.586 53 L HA -0.112 4.228 4.340 0.000 0.000 0.307 53 L C 1.086 177.949 176.870 -0.012 0.000 1.274 53 L CA 1.111 55.946 54.840 -0.008 0.000 0.857 53 L CB 0.118 42.176 42.059 -0.003 0.000 1.099 53 L HN 0.279 nan 8.230 nan 0.000 0.525 54 S N 1.854 117.549 115.700 -0.008 0.000 2.532 54 S HA 0.792 5.262 4.470 0.000 0.000 0.301 54 S C -1.123 173.474 174.600 -0.005 0.000 1.083 54 S CA -0.676 57.519 58.200 -0.008 0.000 1.025 54 S CB 1.058 64.253 63.200 -0.007 0.000 1.056 54 S HN 0.448 nan 8.310 nan 0.000 0.494 55 L N 3.690 124.911 121.223 -0.003 0.000 2.408 55 L HA 0.828 5.168 4.340 0.000 0.000 0.268 55 L C -1.131 175.741 176.870 0.003 0.000 0.986 55 L CA 0.139 54.979 54.840 0.001 0.000 0.820 55 L CB 1.969 44.029 42.059 0.002 0.000 1.303 55 L HN 0.793 nan 8.230 nan 0.000 0.411 56 S N 3.720 119.424 115.700 0.007 0.000 2.556 56 S HA 0.700 5.170 4.470 0.000 0.000 0.271 56 S C -0.922 173.689 174.600 0.019 0.000 1.135 56 S CA -0.768 57.439 58.200 0.012 0.000 0.858 56 S CB 1.585 64.792 63.200 0.012 0.000 1.114 56 S HN 0.673 nan 8.310 nan 0.000 0.468 57 M N 2.707 122.323 119.600 0.026 0.000 2.080 57 M HA 0.733 5.213 4.480 0.000 0.000 0.350 57 M C -0.530 175.804 176.300 0.055 0.000 1.173 57 M CA -0.539 54.783 55.300 0.036 0.000 1.052 57 M CB 0.290 32.908 32.600 0.031 0.000 1.577 57 M HN 0.940 nan 8.290 nan 0.000 0.455 58 A N 5.962 128.829 122.820 0.078 0.000 2.324 58 A HA 0.955 5.275 4.320 0.000 0.000 0.330 58 A C -0.851 176.852 177.584 0.199 0.000 1.165 58 A CA -0.780 51.343 52.037 0.143 0.000 0.813 58 A CB 0.841 19.924 19.000 0.138 0.000 1.197 58 A HN 0.881 nan 8.150 nan 0.000 0.484 59 R N 1.410 122.034 120.500 0.208 0.000 2.604 59 R HA 0.449 4.789 4.340 0.000 0.000 0.281 59 R C -0.723 175.495 176.300 -0.137 0.000 1.020 59 R CA -0.913 55.243 56.100 0.093 0.000 0.899 59 R CB 1.685 31.998 30.300 0.021 0.000 1.205 59 R HN 0.698 nan 8.270 nan 0.000 0.450 60 R N 1.373 121.604 120.500 -0.448 0.000 2.640 60 R HA -0.026 4.314 4.340 0.000 0.000 0.270 60 R C -0.003 176.041 176.300 -0.427 0.000 1.024 60 R CA -0.020 55.557 56.100 -0.871 0.000 1.085 60 R CB 0.315 30.231 30.300 -0.639 0.000 0.963 60 R HN 0.504 nan 8.270 nan 0.000 0.426 61 N N 3.441 121.906 118.700 -0.393 0.000 2.918 61 N HA 0.064 4.804 4.740 0.000 0.000 0.247 61 N C 0.207 175.624 175.510 -0.155 0.000 1.117 61 N CA -0.027 52.907 53.050 -0.194 0.000 1.005 61 N CB 0.054 38.464 38.487 -0.130 0.000 1.297 61 N HN 0.491 nan 8.380 nan 0.000 0.513 62 L N 0.991 122.132 121.223 -0.136 0.000 2.629 62 L HA 0.219 4.559 4.340 0.000 0.000 0.230 62 L C 0.294 177.125 176.870 -0.064 0.000 1.151 62 L CA 0.169 54.950 54.840 -0.097 0.000 0.924 62 L CB -0.142 41.863 42.059 -0.090 0.000 1.137 62 L HN 0.465 nan 8.230 nan 0.000 0.457 63 D N -3.828 116.537 120.400 -0.058 0.000 2.525 63 D HA 0.078 4.718 4.640 0.000 0.000 0.231 63 D C 0.648 176.928 176.300 -0.033 0.000 1.216 63 D CA -0.109 53.867 54.000 -0.040 0.000 0.813 63 D CB 0.583 41.362 40.800 -0.035 0.000 1.108 63 D HN 0.010 nan 8.370 nan 0.000 0.524 64 S N -0.112 115.565 115.700 -0.038 0.000 2.794 64 S HA 0.663 5.133 4.470 0.000 0.000 0.299 64 S C -0.750 173.833 174.600 -0.028 0.000 1.179 64 S CA -0.695 57.488 58.200 -0.028 0.000 0.838 64 S CB 1.018 64.203 63.200 -0.025 0.000 1.206 64 S HN 0.455 nan 8.310 nan 0.000 0.523 65 L N -0.503 120.709 121.223 -0.018 0.000 3.888 65 L HA 0.588 4.928 4.340 0.000 0.000 0.369 65 L C 0.791 177.658 176.870 -0.005 0.000 1.200 65 L CA -0.259 54.573 54.840 -0.013 0.000 1.268 65 L CB -0.014 42.039 42.059 -0.011 0.000 1.573 65 L HN 0.627 nan 8.230 nan 0.000 0.632 66 E N 1.473 121.670 120.200 -0.004 0.000 2.399 66 E HA 0.356 4.706 4.350 0.000 0.000 0.205 66 E C 0.930 177.531 176.600 0.003 0.000 0.906 66 E CA 0.546 56.946 56.400 0.001 0.000 0.998 66 E CB 0.384 30.084 29.700 -0.000 0.000 1.002 66 E HN 0.423 nan 8.360 nan 0.000 0.501 67 A N 2.044 124.863 122.820 -0.001 0.000 2.292 67 A HA 0.333 4.653 4.320 0.000 0.000 0.265 67 A C 0.398 177.987 177.584 0.010 0.000 1.133 67 A CA -0.426 51.613 52.037 0.002 0.000 0.807 67 A CB 0.181 19.177 19.000 -0.005 0.000 1.102 67 A HN 0.063 nan 8.150 nan 0.000 0.502 68 R N -0.719 119.793 120.500 0.020 0.000 2.698 68 R HA 0.200 4.540 4.340 0.000 0.000 0.266 68 R C 1.493 177.822 176.300 0.048 0.000 1.026 68 R CA 0.333 56.458 56.100 0.042 0.000 1.102 68 R CB 0.272 30.606 30.300 0.057 0.000 0.978 68 R HN 0.802 nan 8.270 nan 0.000 0.436 69 A N 3.555 126.431 122.820 0.094 0.000 1.873 69 A HA -0.153 4.167 4.320 0.000 0.000 0.218 69 A C 0.334 177.969 177.584 0.085 0.000 1.193 69 A CA 1.354 53.467 52.037 0.126 0.000 0.629 69 A CB -0.197 18.957 19.000 0.257 0.000 0.826 69 A HN 0.498 nan 8.150 nan 0.000 0.447 70 F N -1.067 118.883 119.950 0.001 0.000 2.520 70 F HA 0.392 4.919 4.527 0.000 0.000 0.322 70 F C 0.254 176.055 175.800 0.001 0.000 1.103 70 F CA -0.861 57.140 58.000 0.001 0.000 0.926 70 F CB 1.585 40.586 39.000 0.001 0.000 1.154 70 F HN 0.223 nan 8.300 nan 0.000 0.453 71 Q N 2.308 122.184 119.800 0.126 0.000 2.296 71 Q HA 0.226 4.566 4.340 0.000 0.000 0.262 71 Q C -0.676 175.382 176.000 0.097 0.000 0.981 71 Q CA 0.001 55.852 55.803 0.079 0.000 0.905 71 Q CB 1.250 30.006 28.738 0.030 0.000 1.186 71 Q HN 0.652 nan 8.270 nan 0.000 0.399 72 S N 3.306 119.049 115.700 0.072 0.000 2.438 72 S HA 0.379 4.849 4.470 0.000 0.000 0.316 72 S C -0.997 173.625 174.600 0.037 0.000 1.084 72 S CA -0.474 57.760 58.200 0.057 0.000 1.107 72 S CB 0.804 64.032 63.200 0.046 0.000 0.981 72 S HN 0.580 nan 8.310 nan 0.000 0.466 73 T N 7.345 121.919 114.554 0.033 0.000 2.947 73 T HA 0.377 4.727 4.350 0.000 0.000 0.337 73 T C -2.706 172.005 174.700 0.018 0.000 1.139 73 T CA -1.230 60.884 62.100 0.023 0.000 0.992 73 T CB 0.935 69.816 68.868 0.022 0.000 1.043 73 T HN 0.400 nan 8.240 nan 0.000 0.498 74 P HA 0.065 nan 4.420 nan 0.000 0.263 74 P C -0.492 176.812 177.300 0.007 0.000 1.168 74 P CA 0.162 63.267 63.100 0.009 0.000 0.759 74 P CB 0.351 32.054 31.700 0.005 0.000 0.782 75 I N 2.759 123.332 120.570 0.006 0.000 2.354 75 I HA 0.175 4.345 4.170 0.000 0.000 0.292 75 I C 0.359 176.476 176.117 0.001 0.000 0.989 75 I CA -1.092 60.211 61.300 0.005 0.000 1.188 75 I CB 1.764 39.769 38.000 0.008 0.000 1.342 75 I HN 0.079 nan 8.210 nan 0.000 0.457 76 V N 8.681 128.595 119.914 -0.000 0.000 2.403 76 V HA 0.114 4.234 4.120 0.000 0.000 0.265 76 V C 0.063 176.154 176.094 -0.005 0.000 1.034 76 V CA 0.015 62.313 62.300 -0.004 0.000 1.036 76 V CB 0.759 32.580 31.823 -0.003 0.000 1.032 76 V HN 0.455 nan 8.190 nan 0.000 0.478 77 V N 7.101 127.009 119.914 -0.010 0.000 2.368 77 V HA 0.261 4.381 4.120 0.000 0.000 0.266 77 V C 0.617 176.702 176.094 -0.016 0.000 1.045 77 V CA -0.293 62.000 62.300 -0.011 0.000 0.899 77 V CB 1.074 32.888 31.823 -0.016 0.000 1.006 77 V HN 0.953 nan 8.190 nan 0.000 0.470 78 Q N 4.881 124.675 119.800 -0.010 0.000 2.296 78 Q HA 0.317 4.657 4.340 0.000 0.000 0.273 78 Q C 0.486 176.481 176.000 -0.008 0.000 0.900 78 Q CA -0.164 55.633 55.803 -0.010 0.000 0.993 78 Q CB -0.188 28.547 28.738 -0.005 0.000 1.132 78 Q HN 0.838 nan 8.270 nan 0.000 0.439 79 M N -1.657 117.936 119.600 -0.012 0.000 2.243 79 M HA 0.128 4.608 4.480 0.000 0.000 0.309 79 M C -0.256 176.051 176.300 0.013 0.000 1.050 79 M CA 0.645 55.945 55.300 0.000 0.000 1.139 79 M CB 0.272 32.865 32.600 -0.011 0.000 1.457 79 M HN -0.075 nan 8.290 nan 0.000 0.440 80 T N 1.182 115.762 114.554 0.044 0.000 2.841 80 T HA 0.391 4.741 4.350 0.000 0.000 0.283 80 T C -0.379 174.405 174.700 0.140 0.000 1.000 80 T CA -0.972 61.164 62.100 0.060 0.000 0.977 80 T CB 1.589 70.471 68.868 0.023 0.000 0.979 80 T HN 0.537 nan 8.240 nan 0.000 0.446 81 K N 3.264 123.773 120.400 0.182 0.000 2.174 81 K HA 0.450 4.770 4.320 0.000 0.000 0.275 81 K C -0.848 175.757 176.600 0.009 0.000 1.015 81 K CA -0.473 55.933 56.287 0.198 0.000 0.933 81 K CB 0.539 33.188 32.500 0.248 0.000 1.025 81 K HN 0.576 nan 8.250 nan 0.000 0.463 82 L N 2.371 123.541 121.223 -0.088 0.000 2.334 82 L HA 0.456 4.796 4.340 0.000 0.000 0.272 82 L C 0.860 177.687 176.870 -0.072 0.000 1.020 82 L CA -0.512 54.282 54.840 -0.078 0.000 0.812 82 L CB 1.809 43.807 42.059 -0.102 0.000 1.264 82 L HN 0.800 nan 8.230 nan 0.000 0.439 83 A N 0.530 123.321 122.820 -0.048 0.000 1.999 83 A HA 0.159 4.480 4.320 0.000 0.000 0.200 83 A C 0.766 178.330 177.584 -0.034 0.000 1.363 83 A CA 0.359 52.374 52.037 -0.037 0.000 0.844 83 A CB 0.571 19.558 19.000 -0.023 0.000 0.954 83 A HN 0.582 nan 8.150 nan 0.000 0.481 84 T N -1.248 113.287 114.554 -0.032 0.000 2.807 84 T HA 0.390 4.740 4.350 0.000 0.000 0.279 84 T C 0.622 175.305 174.700 -0.029 0.000 0.993 84 T CA 0.400 62.486 62.100 -0.024 0.000 0.970 84 T CB 1.430 70.289 68.868 -0.015 0.000 0.950 84 T HN 0.080 nan 8.240 nan 0.000 0.441 85 T N 2.714 117.256 114.554 -0.020 0.000 3.155 85 T HA -0.009 4.341 4.350 0.000 0.000 0.264 85 T C 1.397 176.096 174.700 -0.002 0.000 1.160 85 T CA 1.287 63.378 62.100 -0.014 0.000 1.075 85 T CB -0.211 68.664 68.868 0.012 0.000 0.921 85 T HN 0.776 nan 8.240 nan 0.000 0.533 86 E N 0.195 120.393 120.200 -0.003 0.000 2.358 86 E HA -0.042 4.308 4.350 0.000 0.000 0.195 86 E C 1.654 178.252 176.600 -0.002 0.000 1.010 86 E CA 0.576 56.979 56.400 0.005 0.000 0.856 86 E CB 0.149 29.852 29.700 0.003 0.000 0.795 86 E HN 0.635 nan 8.360 nan 0.000 0.504 87 E N 0.006 120.194 120.200 -0.020 0.000 2.427 87 E HA -0.001 4.349 4.350 0.000 0.000 0.196 87 E C 0.135 176.709 176.600 -0.044 0.000 1.028 87 E CA 0.066 56.448 56.400 -0.030 0.000 0.864 87 E CB 0.227 29.902 29.700 -0.042 0.000 0.813 87 E HN 0.268 nan 8.360 nan 0.000 0.514 88 L N 2.381 123.575 121.223 -0.049 0.000 2.399 88 L HA 0.318 4.658 4.340 0.000 0.000 0.266 88 L C -1.704 175.196 176.870 0.050 0.000 1.114 88 L CA -2.046 52.751 54.840 -0.071 0.000 0.804 88 L CB 0.101 42.074 42.059 -0.143 0.000 1.146 88 L HN -0.054 nan 8.230 nan 0.000 0.451 89 P HA 0.198 nan 4.420 nan 0.000 0.281 89 P C -0.563 176.891 177.300 0.257 0.000 1.281 89 P CA -0.501 62.692 63.100 0.156 0.000 0.811 89 P CB 1.132 32.921 31.700 0.149 0.000 1.154 90 D N -0.858 119.640 120.400 0.163 0.000 2.178 90 D HA -0.055 4.586 4.640 0.000 0.000 0.201 90 D C 0.229 176.579 176.300 0.084 0.000 0.980 90 D CA 1.547 55.620 54.000 0.122 0.000 0.842 90 D CB 0.254 41.092 40.800 0.063 0.000 0.948 90 D HN 0.483 nan 8.370 nan 0.000 0.472 91 E N -1.120 119.159 120.200 0.131 0.000 2.314 91 E HA 0.504 4.854 4.350 0.000 0.000 0.272 91 E C -0.954 175.780 176.600 0.224 0.000 0.884 91 E CA -0.787 55.627 56.400 0.023 0.000 0.753 91 E CB 2.399 32.165 29.700 0.110 0.000 1.213 91 E HN -0.028 nan 8.360 nan 0.000 0.432 92 F N -0.823 119.233 119.950 0.178 0.000 2.858 92 F HA 0.559 5.086 4.527 0.000 0.000 0.319 92 F C -1.326 174.511 175.800 0.061 0.000 1.166 92 F CA -1.323 56.786 58.000 0.181 0.000 0.899 92 F CB 0.234 39.297 39.000 0.105 0.000 1.332 92 F HN 0.182 nan 8.300 nan 0.000 0.461 93 V N -0.340 119.753 119.914 0.299 0.000 2.732 93 V HA 0.921 5.041 4.120 0.000 0.000 0.310 93 V C -1.066 175.186 176.094 0.262 0.000 1.053 93 V CA -1.037 61.326 62.300 0.105 0.000 0.957 93 V CB 1.405 33.225 31.823 -0.005 0.000 1.018 93 V HN 0.855 nan 8.190 nan 0.000 0.452 94 V N 3.890 123.898 119.914 0.156 0.000 2.409 94 V HA 0.315 4.435 4.120 0.000 0.000 0.290 94 V C -0.016 176.126 176.094 0.079 0.000 1.017 94 V CA -0.516 61.880 62.300 0.160 0.000 0.841 94 V CB 1.675 33.608 31.823 0.184 0.000 1.003 94 V HN 0.792 nan 8.190 nan 0.000 0.426 95 V N 4.276 124.233 119.914 0.070 0.000 2.326 95 V HA 0.080 4.200 4.120 0.000 0.000 0.249 95 V C 0.941 177.060 176.094 0.043 0.000 1.114 95 V CA 0.018 62.345 62.300 0.046 0.000 1.028 95 V CB 0.299 32.148 31.823 0.043 0.000 1.170 95 V HN 0.947 nan 8.190 nan 0.000 0.494 96 T N 4.842 119.416 114.554 0.033 0.000 2.771 96 T HA 0.158 4.508 4.350 0.000 0.000 0.277 96 T C 1.104 175.819 174.700 0.025 0.000 0.919 96 T CA 0.189 62.307 62.100 0.029 0.000 1.163 96 T CB 0.482 69.362 68.868 0.020 0.000 0.876 96 T HN 0.823 nan 8.240 nan 0.000 0.545 97 A N 4.387 127.226 122.820 0.031 0.000 3.078 97 A HA 0.048 4.368 4.320 0.000 0.000 0.258 97 A C 1.119 178.714 177.584 0.019 0.000 1.971 97 A CA 0.237 52.290 52.037 0.026 0.000 1.524 97 A CB -0.609 18.411 19.000 0.034 0.000 0.871 97 A HN 0.740 nan 8.150 nan 0.000 0.609 98 K N 0.000 120.408 120.400 0.014 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.292 56.287 0.009 0.000 0.838 98 K CB 0.000 32.504 32.500 0.007 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543