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 3h2v_1_F DATA FIRST_RESID 58 DATA SEQUENCE MRKILIRGLP GDVTNQEVHD LLSDYELKYC FVDKYKGTAF VTLLNGEQAE DATA SEQUENCE AAINAFHQSR LRERELSVQL QPT 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 58 M HA 0.000 nan 4.480 nan 0.000 0.000 58 M C 0.000 176.307 176.300 0.012 0.000 0.000 58 M CA 0.000 55.306 55.300 0.010 0.000 0.000 58 M CB 0.000 32.609 32.600 0.015 0.000 0.000 59 R N -0.017 120.495 120.500 0.019 0.000 2.543 59 R HA 0.460 4.800 4.340 -0.000 0.000 0.323 59 R C -0.786 175.532 176.300 0.031 0.000 1.002 59 R CA -0.476 55.636 56.100 0.021 0.000 1.106 59 R CB 0.026 30.342 30.300 0.027 0.000 1.280 59 R HN 0.304 nan 8.270 nan 0.000 0.549 60 K N 2.002 122.428 120.400 0.043 0.000 2.159 60 K HA 0.457 4.777 4.320 -0.000 0.000 0.266 60 K C -0.329 176.303 176.600 0.053 0.000 0.975 60 K CA -0.711 55.619 56.287 0.073 0.000 0.865 60 K CB 1.824 34.386 32.500 0.102 0.000 1.087 60 K HN 0.063 nan 8.250 nan 0.000 0.446 61 I N -0.540 120.058 120.570 0.046 0.000 2.892 61 I HA 0.616 4.785 4.170 -0.000 0.000 0.306 61 I C -1.235 174.878 176.117 -0.007 0.000 1.078 61 I CA -1.513 59.792 61.300 0.008 0.000 1.032 61 I CB 1.581 39.565 38.000 -0.026 0.000 1.229 61 I HN 0.441 nan 8.210 nan 0.000 0.435 62 L N 4.508 125.694 121.223 -0.061 0.000 2.381 62 L HA 0.686 5.025 4.340 -0.000 0.000 0.274 62 L C -1.454 175.307 176.870 -0.183 0.000 0.988 62 L CA -0.208 54.510 54.840 -0.204 0.000 0.824 62 L CB 1.501 43.423 42.059 -0.228 0.000 1.263 62 L HN 0.629 nan 8.230 nan 0.000 0.410 63 I N 4.947 125.374 120.570 -0.238 0.000 2.385 63 I HA 0.535 4.705 4.170 -0.000 0.000 0.294 63 I C 0.086 176.097 176.117 -0.178 0.000 0.988 63 I CA -0.485 60.717 61.300 -0.163 0.000 1.265 63 I CB 1.063 38.968 38.000 -0.158 0.000 1.388 63 I HN 0.630 nan 8.210 nan 0.000 0.480 64 R N 3.317 123.749 120.500 -0.112 0.000 2.807 64 R HA 0.563 4.903 4.340 -0.000 0.000 0.276 64 R C 0.310 176.559 176.300 -0.085 0.000 0.979 64 R CA -0.451 55.589 56.100 -0.100 0.000 0.928 64 R CB 1.928 32.187 30.300 -0.068 0.000 1.191 64 R HN 0.901 nan 8.270 nan 0.000 0.471 65 G N 1.004 109.754 108.800 -0.084 0.000 2.159 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 65 G C 0.090 174.942 174.900 -0.080 0.000 0.986 65 G CA -0.341 44.713 45.100 -0.077 0.000 0.651 65 G HN 0.364 nan 8.290 nan 0.000 0.523 66 L N 1.269 122.437 121.223 -0.091 0.000 2.483 66 L HA 0.295 4.634 4.340 -0.000 0.000 0.275 66 L C -1.224 175.598 176.870 -0.079 0.000 1.220 66 L CA -1.473 53.314 54.840 -0.089 0.000 0.833 66 L CB 0.113 42.110 42.059 -0.103 0.000 1.102 66 L HN -0.049 nan 8.230 nan 0.000 0.490 67 P HA -0.034 nan 4.420 nan 0.000 0.269 67 P C 0.627 177.891 177.300 -0.060 0.000 1.217 67 P CA 0.168 63.233 63.100 -0.059 0.000 0.783 67 P CB 0.621 32.291 31.700 -0.050 0.000 0.898 68 G N 1.718 110.486 108.800 -0.053 0.000 2.422 68 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 68 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 68 G C 0.553 175.430 174.900 -0.037 0.000 1.146 68 G CA 0.644 45.714 45.100 -0.049 0.000 0.769 68 G HN 0.630 nan 8.290 nan 0.000 0.547 69 D N 0.347 120.727 120.400 -0.034 0.000 2.561 69 D HA 0.144 4.783 4.640 -0.000 0.000 0.232 69 D C 0.490 176.768 176.300 -0.036 0.000 1.198 69 D CA -0.622 53.361 54.000 -0.029 0.000 0.826 69 D CB -0.166 40.621 40.800 -0.023 0.000 0.992 69 D HN 0.102 nan 8.370 nan 0.000 0.490 70 V N 1.471 121.357 119.914 -0.047 0.000 2.740 70 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 70 V C 0.488 176.550 176.094 -0.053 0.000 1.054 70 V CA 0.301 62.569 62.300 -0.054 0.000 1.106 70 V CB 1.052 32.834 31.823 -0.069 0.000 0.957 70 V HN 0.555 nan 8.190 nan 0.000 0.486 71 T N 3.063 117.588 114.554 -0.049 0.000 2.940 71 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 71 T C 0.978 175.654 174.700 -0.040 0.000 1.033 71 T CA -0.667 61.404 62.100 -0.048 0.000 1.033 71 T CB 1.230 70.070 68.868 -0.047 0.000 1.079 71 T HN 0.647 nan 8.240 nan 0.000 0.496 72 N N 0.512 119.188 118.700 -0.041 0.000 2.104 72 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 72 N C 1.720 177.263 175.510 0.055 0.000 1.024 72 N CA 1.138 54.201 53.050 0.021 0.000 0.853 72 N CB -0.379 38.109 38.487 0.002 0.000 1.008 72 N HN 0.586 nan 8.380 nan 0.000 0.424 73 Q N 1.711 121.447 119.800 -0.107 0.000 2.029 73 Q HA -0.184 4.155 4.340 -0.000 0.000 0.209 73 Q C 1.589 177.585 176.000 -0.006 0.000 0.999 73 Q CA 1.696 57.422 55.803 -0.129 0.000 0.857 73 Q CB -0.443 28.231 28.738 -0.107 0.000 0.926 73 Q HN 0.461 nan 8.270 nan 0.000 0.415 74 E N -1.024 119.168 120.200 -0.014 0.000 2.187 74 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 74 E C 1.943 178.533 176.600 -0.017 0.000 1.004 74 E CA 1.477 57.865 56.400 -0.020 0.000 0.813 74 E CB -0.125 29.552 29.700 -0.039 0.000 0.736 74 E HN 0.219 nan 8.360 nan 0.000 0.468 75 V N 1.150 121.079 119.914 0.026 0.000 2.407 75 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 75 V C 2.055 178.143 176.094 -0.011 0.000 1.041 75 V CA 1.619 63.902 62.300 -0.028 0.000 1.040 75 V CB -0.640 31.150 31.823 -0.055 0.000 0.671 75 V HN 0.359 nan 8.190 nan 0.000 0.455 76 H N -0.295 118.734 119.070 -0.069 0.000 2.421 76 H HA -0.141 4.416 4.556 0.001 0.000 0.298 76 H C 1.967 177.277 175.328 -0.031 0.000 1.087 76 H CA 1.447 57.473 56.048 -0.037 0.000 1.330 76 H CB 0.121 29.869 29.762 -0.024 0.000 1.388 76 H HN 0.448 nan 8.280 nan 0.000 0.526 77 D N 0.769 121.218 120.400 0.083 0.000 2.137 77 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 77 D C 2.322 178.614 176.300 -0.014 0.000 0.970 77 D CA 0.207 54.223 54.000 0.028 0.000 0.837 77 D CB -0.281 40.523 40.800 0.005 0.000 0.981 77 D HN 0.167 nan 8.370 nan 0.000 0.475 78 L N 0.701 121.871 121.223 -0.088 0.000 1.971 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 78 L C 1.143 177.858 176.870 -0.259 0.000 1.072 78 L CA 1.737 56.428 54.840 -0.249 0.000 0.758 78 L CB -0.486 41.351 42.059 -0.370 0.000 0.889 78 L HN -0.023 nan 8.230 nan 0.000 0.433 79 L N -0.072 121.068 121.223 -0.138 0.000 3.035 79 L HA 0.250 4.590 4.340 -0.000 0.000 0.232 79 L C 1.678 178.661 176.870 0.189 0.000 1.341 79 L CA 0.399 55.322 54.840 0.139 0.000 1.177 79 L CB -0.750 41.371 42.059 0.104 0.000 1.555 79 L HN 0.245 nan 8.230 nan 0.000 0.473 80 S N -2.385 113.383 115.700 0.112 0.000 2.474 80 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 80 S C 1.272 175.876 174.600 0.006 0.000 0.997 80 S CA 0.649 58.889 58.200 0.066 0.000 0.949 80 S CB -0.092 63.136 63.200 0.047 0.000 0.766 80 S HN 0.468 nan 8.310 nan 0.000 0.517 81 D N 0.321 120.681 120.400 -0.066 0.000 2.328 81 D HA 0.223 4.863 4.640 -0.000 0.000 0.226 81 D C -0.694 175.210 176.300 -0.660 0.000 1.066 81 D CA 0.283 54.063 54.000 -0.366 0.000 0.861 81 D CB 0.197 40.696 40.800 -0.501 0.000 0.912 81 D HN 0.464 nan 8.370 nan 0.000 0.521 82 Y N -0.122 120.220 120.300 0.071 0.000 2.634 82 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 82 Y C 0.306 176.229 175.900 0.038 0.000 1.058 82 Y CA -1.213 56.921 58.100 0.056 0.000 1.081 82 Y CB 1.127 39.628 38.460 0.068 0.000 1.295 82 Y HN -0.351 nan 8.280 nan 0.000 0.487 83 E N 2.121 122.443 120.200 0.202 0.000 2.035 83 E HA 0.344 4.693 4.350 -0.000 0.000 0.271 83 E C -1.439 175.225 176.600 0.106 0.000 0.953 83 E CA -0.297 56.175 56.400 0.120 0.000 0.777 83 E CB 0.354 30.111 29.700 0.095 0.000 1.104 83 E HN 0.503 nan 8.360 nan 0.000 0.408 84 L N 5.264 126.530 121.223 0.072 0.000 2.369 84 L HA 0.174 4.514 4.340 -0.000 0.000 0.279 84 L C 1.318 178.226 176.870 0.063 0.000 1.108 84 L CA -0.213 54.645 54.840 0.031 0.000 0.852 84 L CB 0.624 42.632 42.059 -0.084 0.000 1.169 84 L HN 0.431 nan 8.230 nan 0.000 0.452 85 K N 2.767 123.223 120.400 0.095 0.000 2.323 85 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 85 K C -0.458 176.271 176.600 0.215 0.000 1.043 85 K CA 0.564 56.926 56.287 0.125 0.000 0.997 85 K CB 0.558 33.122 32.500 0.108 0.000 0.807 85 K HN 0.410 nan 8.250 nan 0.000 0.497 86 Y N -0.576 119.745 120.300 0.035 0.000 2.479 86 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 86 Y C -1.739 174.192 175.900 0.052 0.000 1.055 86 Y CA -1.758 56.376 58.100 0.057 0.000 1.023 86 Y CB 1.728 40.229 38.460 0.068 0.000 1.287 86 Y HN -0.063 nan 8.280 nan 0.000 0.447 87 C N 7.665 126.569 119.300 -0.661 0.000 2.705 87 C HA 0.652 5.112 4.460 -0.000 0.000 0.369 87 C C -1.993 172.718 174.990 -0.466 0.000 1.069 87 C CA -0.804 57.928 59.018 -0.477 0.000 1.260 87 C CB -0.692 26.826 27.740 -0.370 0.000 1.764 87 C HN 0.734 nan 8.230 nan 0.000 0.469 88 F N 6.236 125.930 119.950 -0.427 0.000 2.539 88 F HA 0.695 5.221 4.527 -0.001 0.000 0.328 88 F C -0.849 174.992 175.800 0.069 0.000 1.148 88 F CA -0.465 57.437 58.000 -0.163 0.000 0.940 88 F CB 1.277 40.230 39.000 -0.079 0.000 1.194 88 F HN 0.351 nan 8.300 nan 0.000 0.438 89 V N 5.089 124.545 119.914 -0.764 0.000 2.394 89 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 89 V C -0.678 174.959 176.094 -0.763 0.000 1.031 89 V CA -0.497 61.477 62.300 -0.544 0.000 0.881 89 V CB 1.475 33.128 31.823 -0.283 0.000 0.982 89 V HN 0.616 nan 8.190 nan 0.000 0.451 90 D N 4.643 124.822 120.400 -0.368 0.000 2.467 90 D HA 0.242 4.881 4.640 -0.000 0.000 0.220 90 D C 1.105 177.373 176.300 -0.054 0.000 1.103 90 D CA -0.338 53.580 54.000 -0.137 0.000 0.886 90 D CB 1.002 41.909 40.800 0.179 0.000 1.025 90 D HN 0.448 nan 8.370 nan 0.000 0.514 91 K N 2.516 122.887 120.400 -0.048 0.000 2.147 91 K HA -0.210 4.109 4.320 -0.000 0.000 0.205 91 K C 1.499 178.119 176.600 0.032 0.000 1.049 91 K CA 0.813 57.090 56.287 -0.017 0.000 0.936 91 K CB -0.102 32.391 32.500 -0.012 0.000 0.722 91 K HN 0.509 nan 8.250 nan 0.000 0.446 92 Y N 2.135 122.434 120.300 -0.001 0.000 2.421 92 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 92 Y C 1.393 177.305 175.900 0.020 0.000 1.136 92 Y CA 1.254 59.364 58.100 0.015 0.000 1.255 92 Y CB 0.298 38.777 38.460 0.032 0.000 0.991 92 Y HN -0.137 nan 8.280 nan 0.000 0.552 93 K N -0.497 119.811 120.400 -0.153 0.000 2.373 93 K HA 0.304 4.623 4.320 -0.000 0.000 0.200 93 K C 1.099 177.618 176.600 -0.134 0.000 1.054 93 K CA 0.610 56.778 56.287 -0.199 0.000 1.065 93 K CB 0.243 32.738 32.500 -0.009 0.000 0.886 93 K HN 0.283 nan 8.250 nan 0.000 0.546 94 G N 3.245 111.979 108.800 -0.110 0.000 2.323 94 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 94 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 94 G C 0.069 174.904 174.900 -0.109 0.000 1.040 94 G CA 1.093 46.130 45.100 -0.105 0.000 0.942 94 G HN 0.405 nan 8.290 nan 0.000 0.506 95 T N -3.108 111.384 114.554 -0.104 0.000 2.886 95 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 95 T C -0.190 174.384 174.700 -0.209 0.000 1.012 95 T CA 0.266 62.264 62.100 -0.169 0.000 0.982 95 T CB 2.483 71.257 68.868 -0.156 0.000 1.018 95 T HN 1.752 nan 8.240 nan 0.000 0.451 96 A N 2.267 124.903 122.820 -0.307 0.000 2.356 96 A HA 0.856 5.175 4.320 -0.000 0.000 0.323 96 A C -1.206 176.119 177.584 -0.430 0.000 1.119 96 A CA -0.951 50.939 52.037 -0.245 0.000 0.790 96 A CB 0.892 19.783 19.000 -0.182 0.000 1.273 96 A HN 0.783 nan 8.150 nan 0.000 0.452 97 F N 1.588 121.569 119.950 0.052 0.000 2.434 97 F HA 0.447 4.973 4.527 -0.001 0.000 0.367 97 F C -0.015 175.835 175.800 0.082 0.000 1.093 97 F CA -0.487 57.593 58.000 0.133 0.000 1.085 97 F CB 1.669 40.847 39.000 0.296 0.000 1.322 97 F HN 0.301 nan 8.300 nan 0.000 0.452 98 V N 1.054 121.045 119.914 0.128 0.000 2.713 98 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 98 V C 0.049 176.239 176.094 0.160 0.000 1.052 98 V CA -0.629 61.715 62.300 0.075 0.000 0.967 98 V CB 1.867 33.667 31.823 -0.039 0.000 1.019 98 V HN 0.625 nan 8.190 nan 0.000 0.459 99 T N 4.567 119.225 114.554 0.174 0.000 2.890 99 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 99 T C -0.429 174.332 174.700 0.101 0.000 0.993 99 T CA -0.287 61.911 62.100 0.164 0.000 0.979 99 T CB 0.822 69.831 68.868 0.234 0.000 0.967 99 T HN 0.390 nan 8.240 nan 0.000 0.441 100 L N 2.844 124.104 121.223 0.062 0.000 2.376 100 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 100 L C 1.514 178.421 176.870 0.063 0.000 1.035 100 L CA -0.908 53.964 54.840 0.054 0.000 0.800 100 L CB 0.565 42.631 42.059 0.012 0.000 1.290 100 L HN 0.450 nan 8.230 nan 0.000 0.462 101 L N 1.204 122.472 121.223 0.076 0.000 2.013 101 L HA -0.167 4.172 4.340 -0.000 0.000 0.212 101 L C 0.498 177.399 176.870 0.052 0.000 1.073 101 L CA 1.950 56.831 54.840 0.068 0.000 0.753 101 L CB -0.728 41.379 42.059 0.080 0.000 0.890 101 L HN 1.002 nan 8.230 nan 0.000 0.432 102 N N -4.661 114.068 118.700 0.049 0.000 3.277 102 N HA 0.335 5.075 4.740 -0.000 0.000 0.278 102 N C 0.600 176.126 175.510 0.026 0.000 1.544 102 N CA -0.182 52.889 53.050 0.036 0.000 0.869 102 N CB -0.066 38.442 38.487 0.036 0.000 1.584 102 N HN -0.178 nan 8.380 nan 0.000 0.564 103 G N -0.660 108.152 108.800 0.020 0.000 2.422 103 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 103 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 103 G C 1.052 175.958 174.900 0.011 0.000 1.146 103 G CA 1.019 46.125 45.100 0.011 0.000 0.769 103 G HN 0.630 nan 8.290 nan 0.000 0.547 104 E N 0.285 120.499 120.200 0.023 0.000 2.072 104 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 104 E C 2.707 179.330 176.600 0.039 0.000 0.985 104 E CA 0.814 57.232 56.400 0.030 0.000 0.801 104 E CB -0.194 29.530 29.700 0.040 0.000 0.750 104 E HN 0.466 nan 8.360 nan 0.000 0.452 105 Q N -0.492 119.342 119.800 0.056 0.000 2.030 105 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 105 Q C 2.191 178.129 176.000 -0.103 0.000 0.986 105 Q CA 1.535 57.379 55.803 0.068 0.000 0.843 105 Q CB -0.301 28.508 28.738 0.117 0.000 0.904 105 Q HN 0.337 nan 8.270 nan 0.000 0.420 106 A N 0.779 123.555 122.820 -0.073 0.000 2.024 106 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 106 A C 1.870 179.402 177.584 -0.086 0.000 1.164 106 A CA 1.807 53.787 52.037 -0.095 0.000 0.643 106 A CB -0.392 18.584 19.000 -0.040 0.000 0.806 106 A HN 0.378 nan 8.150 nan 0.000 0.451 107 E N -0.102 120.066 120.200 -0.053 0.000 2.028 107 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 107 E C 2.116 178.689 176.600 -0.045 0.000 0.984 107 E CA 1.281 57.657 56.400 -0.039 0.000 0.800 107 E CB -0.385 29.306 29.700 -0.016 0.000 0.758 107 E HN 0.451 nan 8.360 nan 0.000 0.448 108 A N 0.844 123.647 122.820 -0.029 0.000 1.933 108 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 108 A C 2.386 179.923 177.584 -0.079 0.000 1.175 108 A CA 1.951 53.992 52.037 0.006 0.000 0.628 108 A CB -0.960 18.131 19.000 0.152 0.000 0.814 108 A HN 0.395 nan 8.150 nan 0.000 0.444 109 A N -0.016 122.636 122.820 -0.281 0.000 1.877 109 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 109 A C 2.127 179.693 177.584 -0.030 0.000 1.186 109 A CA 1.499 53.353 52.037 -0.304 0.000 0.620 109 A CB -0.593 18.105 19.000 -0.503 0.000 0.822 109 A HN 0.487 nan 8.150 nan 0.000 0.443 110 I N 0.080 120.624 120.570 -0.044 0.000 2.179 110 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 110 I C 2.250 178.387 176.117 0.034 0.000 1.088 110 I CA 1.315 62.623 61.300 0.014 0.000 1.357 110 I CB -0.430 37.555 38.000 -0.026 0.000 1.051 110 I HN 0.348 nan 8.210 nan 0.000 0.409 111 N N 0.966 119.654 118.700 -0.021 0.000 2.142 111 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 111 N C 1.912 177.379 175.510 -0.070 0.000 1.023 111 N CA 1.623 54.658 53.050 -0.025 0.000 0.852 111 N CB -0.307 38.160 38.487 -0.033 0.000 0.998 111 N HN 0.340 nan 8.380 nan 0.000 0.424 112 A N 0.137 122.843 122.820 -0.191 0.000 1.902 112 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 112 A C 1.268 178.582 177.584 -0.451 0.000 1.181 112 A CA 1.189 52.962 52.037 -0.440 0.000 0.623 112 A CB -0.411 18.105 19.000 -0.806 0.000 0.818 112 A HN 0.226 nan 8.150 nan 0.000 0.443 113 F N -1.874 118.101 119.950 0.041 0.000 2.682 113 F HA 0.235 4.762 4.527 -0.000 0.000 0.308 113 F C 0.680 176.492 175.800 0.021 0.000 1.093 113 F CA -0.827 57.186 58.000 0.022 0.000 1.244 113 F CB -0.478 38.526 39.000 0.007 0.000 1.052 113 F HN 0.331 nan 8.300 nan 0.000 0.573 114 H N 1.494 120.623 119.070 0.097 0.000 2.878 114 H HA 0.263 4.819 4.556 -0.001 0.000 0.290 114 H C 0.600 175.949 175.328 0.036 0.000 1.065 114 H CA 0.521 56.598 56.048 0.049 0.000 1.477 114 H CB 0.204 29.976 29.762 0.016 0.000 1.484 114 H HN 0.305 nan 8.280 nan 0.000 0.504 115 Q N 1.620 121.136 119.800 -0.473 0.000 2.400 115 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 115 Q C -0.159 175.778 176.000 -0.105 0.000 0.638 115 Q CA 0.797 56.414 55.803 -0.310 0.000 1.330 115 Q CB -1.696 26.898 28.738 -0.240 0.000 1.274 115 Q HN 0.756 nan 8.270 nan 0.000 0.870 116 S N 0.062 115.744 115.700 -0.030 0.000 2.669 116 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 116 S C 0.102 174.706 174.600 0.007 0.000 1.225 116 S CA -0.848 57.372 58.200 0.033 0.000 0.991 116 S CB 1.575 64.867 63.200 0.153 0.000 0.987 116 S HN 0.215 nan 8.310 nan 0.000 0.552 117 R N 0.543 121.053 120.500 0.016 0.000 2.387 117 R HA 0.492 4.832 4.340 -0.000 0.000 0.314 117 R C -1.402 174.896 176.300 -0.003 0.000 0.958 117 R CA -0.721 55.376 56.100 -0.005 0.000 0.846 117 R CB 1.254 31.549 30.300 -0.007 0.000 1.147 117 R HN 0.613 nan 8.270 nan 0.000 0.447 118 L N 3.635 124.843 121.223 -0.025 0.000 2.294 118 L HA 0.323 4.663 4.340 -0.000 0.000 0.283 118 L C 0.078 176.928 176.870 -0.033 0.000 1.015 118 L CA -0.046 54.773 54.840 -0.035 0.000 0.831 118 L CB 0.720 42.741 42.059 -0.063 0.000 1.217 118 L HN 0.609 nan 8.230 nan 0.000 0.420 119 R N 3.904 124.389 120.500 -0.025 0.000 3.225 119 R HA -0.219 4.121 4.340 -0.000 0.000 0.245 119 R C 0.128 176.414 176.300 -0.023 0.000 0.928 119 R CA 0.797 56.883 56.100 -0.022 0.000 0.632 119 R CB -1.161 29.124 30.300 -0.026 0.000 1.038 119 R HN 0.771 nan 8.270 nan 0.000 0.461 120 E N -1.923 118.265 120.200 -0.019 0.000 4.047 120 E HA -0.184 4.165 4.350 -0.000 0.000 0.340 120 E C -0.763 175.822 176.600 -0.025 0.000 0.720 120 E CA 1.307 57.696 56.400 -0.019 0.000 1.320 120 E CB -0.400 29.289 29.700 -0.018 0.000 1.685 120 E HN 0.557 nan 8.360 nan 0.000 0.416 121 R N 1.045 121.527 120.500 -0.031 0.000 2.494 121 R HA 0.447 4.787 4.340 -0.000 0.000 0.305 121 R C 0.224 176.497 176.300 -0.044 0.000 0.959 121 R CA -0.535 55.541 56.100 -0.039 0.000 0.864 121 R CB 1.055 31.328 30.300 -0.046 0.000 1.159 121 R HN 0.010 nan 8.270 nan 0.000 0.446 122 E N 3.398 123.568 120.200 -0.050 0.000 2.316 122 E HA 0.193 4.543 4.350 -0.000 0.000 0.275 122 E C -0.549 176.002 176.600 -0.082 0.000 1.029 122 E CA -0.231 56.131 56.400 -0.065 0.000 0.871 122 E CB 0.765 30.424 29.700 -0.069 0.000 1.022 122 E HN 0.358 nan 8.360 nan 0.000 0.418 123 L N 2.649 123.815 121.223 -0.096 0.000 2.331 123 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 123 L C 0.101 176.876 176.870 -0.159 0.000 1.022 123 L CA -0.718 54.063 54.840 -0.098 0.000 0.812 123 L CB 1.791 43.811 42.059 -0.065 0.000 1.257 123 L HN 0.459 nan 8.230 nan 0.000 0.435 124 S N 1.851 117.493 115.700 -0.097 0.000 2.667 124 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 124 S C -0.778 173.895 174.600 0.121 0.000 1.135 124 S CA -0.677 57.508 58.200 -0.025 0.000 1.125 124 S CB 0.928 64.147 63.200 0.032 0.000 0.996 124 S HN 0.252 nan 8.310 nan 0.000 0.474 125 V N 5.498 125.569 119.914 0.261 0.000 2.407 125 V HA 0.666 4.786 4.120 -0.000 0.000 0.278 125 V C 0.107 176.285 176.094 0.140 0.000 1.037 125 V CA -0.387 62.007 62.300 0.158 0.000 0.900 125 V CB 0.820 32.732 31.823 0.148 0.000 0.983 125 V HN 0.990 nan 8.190 nan 0.000 0.459 126 Q N 4.314 124.134 119.800 0.033 0.000 2.590 126 Q HA 0.532 4.872 4.340 -0.000 0.000 0.295 126 Q C -1.599 174.389 176.000 -0.019 0.000 0.973 126 Q CA -1.045 54.745 55.803 -0.022 0.000 0.768 126 Q CB 2.056 30.773 28.738 -0.036 0.000 1.479 126 Q HN 0.525 nan 8.270 nan 0.000 0.419 127 L N 1.832 123.041 121.223 -0.023 0.000 2.499 127 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 127 L C 0.571 177.450 176.870 0.015 0.000 1.195 127 L CA 0.128 54.965 54.840 -0.005 0.000 0.882 127 L CB 0.239 42.294 42.059 -0.007 0.000 1.133 127 L HN 0.718 nan 8.230 nan 0.000 0.483 128 Q N 5.678 125.503 119.800 0.040 0.000 2.275 128 Q HA 0.003 4.342 4.340 -0.000 0.000 0.293 128 Q C -1.902 174.141 176.000 0.072 0.000 1.129 128 Q CA -1.213 54.639 55.803 0.083 0.000 0.971 128 Q CB 0.308 29.131 28.738 0.143 0.000 1.098 128 Q HN 0.276 nan 8.270 nan 0.000 0.386 129 P HA -0.150 nan 4.420 nan 0.000 0.253 129 P C -0.833 176.499 177.300 0.054 0.000 1.159 129 P CA 0.582 63.715 63.100 0.054 0.000 0.779 129 P CB 0.457 32.195 31.700 0.063 0.000 0.745 130 T N 0.000 114.575 114.554 0.035 0.000 3.816 130 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 130 T CA 0.000 62.117 62.100 0.028 0.000 1.349 130 T CB 0.000 68.881 68.868 0.021 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658