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_H 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 0.000 176.302 176.300 0.004 0.000 0.000 58 M CA 0.000 55.302 55.300 0.004 0.000 0.000 58 M CB 0.000 32.605 32.600 0.009 0.000 0.000 59 R N 0.068 120.575 120.500 0.012 0.000 2.596 59 R HA 0.479 4.818 4.340 -0.001 0.000 0.369 59 R C -0.829 175.488 176.300 0.028 0.000 1.042 59 R CA -0.502 55.607 56.100 0.014 0.000 1.120 59 R CB 0.056 30.368 30.300 0.020 0.000 1.353 59 R HN 0.295 nan 8.270 nan 0.000 0.564 60 K N 2.161 122.582 120.400 0.037 0.000 2.265 60 K HA 0.398 4.717 4.320 -0.001 0.000 0.267 60 K C -0.351 176.280 176.600 0.052 0.000 0.994 60 K CA -0.639 55.689 56.287 0.068 0.000 0.860 60 K CB 1.802 34.354 32.500 0.086 0.000 1.099 60 K HN 0.125 nan 8.250 nan 0.000 0.448 61 I N 0.043 120.640 120.570 0.045 0.000 2.863 61 I HA 0.628 4.797 4.170 -0.001 0.000 0.311 61 I C -0.982 175.132 176.117 -0.004 0.000 1.026 61 I CA -1.456 59.849 61.300 0.008 0.000 1.077 61 I CB 1.322 39.309 38.000 -0.022 0.000 1.262 61 I HN 0.386 nan 8.210 nan 0.000 0.461 62 L N 4.637 125.824 121.223 -0.060 0.000 2.409 62 L HA 0.668 5.007 4.340 -0.001 0.000 0.272 62 L C -1.518 175.254 176.870 -0.164 0.000 0.980 62 L CA -0.218 54.509 54.840 -0.189 0.000 0.826 62 L CB 1.601 43.523 42.059 -0.229 0.000 1.268 62 L HN 0.626 nan 8.230 nan 0.000 0.407 63 I N 5.162 125.604 120.570 -0.213 0.000 2.354 63 I HA 0.537 4.706 4.170 -0.001 0.000 0.292 63 I C 0.014 176.032 176.117 -0.165 0.000 0.989 63 I CA -0.431 60.782 61.300 -0.145 0.000 1.188 63 I CB 1.059 38.977 38.000 -0.137 0.000 1.342 63 I HN 0.596 nan 8.210 nan 0.000 0.457 64 R N 3.704 124.141 120.500 -0.104 0.000 2.778 64 R HA 0.612 4.951 4.340 -0.001 0.000 0.277 64 R C 0.502 176.756 176.300 -0.077 0.000 0.977 64 R CA -0.459 55.584 56.100 -0.094 0.000 0.950 64 R CB 1.852 32.114 30.300 -0.064 0.000 1.165 64 R HN 0.889 nan 8.270 nan 0.000 0.474 65 G N 1.004 109.758 108.800 -0.078 0.000 2.157 65 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.239 65 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.239 65 G C 0.117 174.972 174.900 -0.075 0.000 0.982 65 G CA -0.308 44.750 45.100 -0.071 0.000 0.650 65 G HN 0.377 nan 8.290 nan 0.000 0.527 66 L N 1.095 122.267 121.223 -0.086 0.000 2.482 66 L HA 0.307 4.646 4.340 -0.001 0.000 0.273 66 L C -1.242 175.582 176.870 -0.076 0.000 1.228 66 L CA -1.469 53.319 54.840 -0.086 0.000 0.827 66 L CB 0.160 42.160 42.059 -0.098 0.000 1.099 66 L HN -0.038 nan 8.230 nan 0.000 0.494 67 P HA 0.002 nan 4.420 nan 0.000 0.269 67 P C 0.566 177.829 177.300 -0.061 0.000 1.215 67 P CA 0.016 63.081 63.100 -0.059 0.000 0.780 67 P CB 0.667 32.337 31.700 -0.051 0.000 0.898 68 G N 1.653 110.420 108.800 -0.055 0.000 2.422 68 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 68 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 68 G C 0.473 175.348 174.900 -0.041 0.000 1.146 68 G CA 0.620 45.688 45.100 -0.052 0.000 0.769 68 G HN 0.624 nan 8.290 nan 0.000 0.547 69 D N 0.223 120.601 120.400 -0.038 0.000 2.587 69 D HA 0.183 4.822 4.640 -0.001 0.000 0.233 69 D C 0.470 176.746 176.300 -0.041 0.000 1.213 69 D CA -0.660 53.321 54.000 -0.033 0.000 0.827 69 D CB -0.108 40.676 40.800 -0.027 0.000 1.006 69 D HN 0.097 nan 8.370 nan 0.000 0.490 70 V N 1.352 121.236 119.914 -0.050 0.000 2.843 70 V HA 0.302 4.421 4.120 -0.001 0.000 0.305 70 V C 0.533 176.591 176.094 -0.060 0.000 1.065 70 V CA 0.305 62.571 62.300 -0.058 0.000 1.116 70 V CB 1.163 32.944 31.823 -0.069 0.000 0.968 70 V HN 0.570 nan 8.190 nan 0.000 0.487 71 T N 2.781 117.298 114.554 -0.062 0.000 2.950 71 T HA 0.370 4.720 4.350 -0.001 0.000 0.288 71 T C 0.947 175.600 174.700 -0.078 0.000 1.035 71 T CA -0.676 61.382 62.100 -0.069 0.000 1.028 71 T CB 1.228 70.055 68.868 -0.069 0.000 1.109 71 T HN 0.637 nan 8.240 nan 0.000 0.514 72 N N 0.408 119.051 118.700 -0.095 0.000 2.120 72 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 72 N C 1.742 177.146 175.510 -0.177 0.000 1.024 72 N CA 1.219 54.217 53.050 -0.088 0.000 0.852 72 N CB -0.389 38.037 38.487 -0.101 0.000 1.003 72 N HN 0.615 nan 8.380 nan 0.000 0.424 73 Q N 1.720 121.363 119.800 -0.263 0.000 2.062 73 Q HA -0.178 4.161 4.340 -0.001 0.000 0.209 73 Q C 1.567 177.510 176.000 -0.095 0.000 0.996 73 Q CA 1.680 57.329 55.803 -0.256 0.000 0.859 73 Q CB -0.361 28.278 28.738 -0.166 0.000 0.920 73 Q HN 0.455 nan 8.270 nan 0.000 0.415 74 E N -0.987 119.174 120.200 -0.065 0.000 2.130 74 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 74 E C 1.952 178.537 176.600 -0.026 0.000 0.998 74 E CA 1.544 57.919 56.400 -0.042 0.000 0.806 74 E CB -0.163 29.506 29.700 -0.052 0.000 0.738 74 E HN 0.235 nan 8.360 nan 0.000 0.459 75 V N 1.220 121.144 119.914 0.017 0.000 2.323 75 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 75 V C 2.081 178.212 176.094 0.062 0.000 1.041 75 V CA 1.818 64.125 62.300 0.012 0.000 1.025 75 V CB -0.730 31.110 31.823 0.028 0.000 0.656 75 V HN 0.359 nan 8.190 nan 0.000 0.451 76 H N -0.342 118.691 119.070 -0.061 0.000 2.387 76 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 76 H C 2.086 177.405 175.328 -0.014 0.000 1.090 76 H CA 1.353 57.386 56.048 -0.025 0.000 1.332 76 H CB 0.084 29.836 29.762 -0.016 0.000 1.386 76 H HN 0.422 nan 8.280 nan 0.000 0.516 77 D N 0.831 121.294 120.400 0.105 0.000 2.144 77 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 77 D C 2.281 178.600 176.300 0.031 0.000 0.978 77 D CA 0.325 54.355 54.000 0.052 0.000 0.833 77 D CB -0.241 40.569 40.800 0.016 0.000 0.961 77 D HN 0.189 nan 8.370 nan 0.000 0.470 78 L N 0.445 121.639 121.223 -0.048 0.000 1.989 78 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 78 L C 1.066 177.839 176.870 -0.162 0.000 1.071 78 L CA 1.639 56.351 54.840 -0.212 0.000 0.749 78 L CB -0.353 41.462 42.059 -0.407 0.000 0.890 78 L HN -0.040 nan 8.230 nan 0.000 0.431 79 L N 0.028 121.220 121.223 -0.052 0.000 2.990 79 L HA 0.265 4.604 4.340 -0.001 0.000 0.231 79 L C 1.553 178.580 176.870 0.262 0.000 1.341 79 L CA 0.302 55.325 54.840 0.305 0.000 1.208 79 L CB -0.614 41.581 42.059 0.227 0.000 1.571 79 L HN 0.192 nan 8.230 nan 0.000 0.453 80 S N -2.375 113.432 115.700 0.179 0.000 2.481 80 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 80 S C 1.230 175.832 174.600 0.004 0.000 0.996 80 S CA 0.523 58.776 58.200 0.088 0.000 0.942 80 S CB -0.037 63.204 63.200 0.069 0.000 0.768 80 S HN 0.458 nan 8.310 nan 0.000 0.520 81 D N 0.346 120.690 120.400 -0.094 0.000 2.328 81 D HA 0.228 4.867 4.640 -0.001 0.000 0.226 81 D C -0.733 175.130 176.300 -0.728 0.000 1.066 81 D CA 0.273 54.020 54.000 -0.421 0.000 0.861 81 D CB 0.209 40.666 40.800 -0.571 0.000 0.912 81 D HN 0.445 nan 8.370 nan 0.000 0.521 82 Y N -0.039 120.308 120.300 0.079 0.000 2.605 82 Y HA 0.300 4.849 4.550 -0.002 0.000 0.343 82 Y C 0.362 176.286 175.900 0.040 0.000 1.036 82 Y CA -1.238 56.898 58.100 0.060 0.000 1.065 82 Y CB 1.073 39.580 38.460 0.078 0.000 1.288 82 Y HN -0.345 nan 8.280 nan 0.000 0.481 83 E N 2.196 122.515 120.200 0.199 0.000 2.001 83 E HA 0.299 4.648 4.350 -0.001 0.000 0.279 83 E C -1.248 175.413 176.600 0.101 0.000 1.045 83 E CA -0.244 56.226 56.400 0.115 0.000 0.833 83 E CB 0.319 30.072 29.700 0.088 0.000 1.077 83 E HN 0.505 nan 8.360 nan 0.000 0.397 84 L N 4.972 126.232 121.223 0.062 0.000 2.360 84 L HA 0.143 4.482 4.340 -0.001 0.000 0.276 84 L C 1.276 178.169 176.870 0.039 0.000 1.121 84 L CA 0.066 54.917 54.840 0.018 0.000 0.845 84 L CB 0.715 42.715 42.059 -0.099 0.000 1.143 84 L HN 0.504 nan 8.230 nan 0.000 0.452 85 K N 2.961 123.406 120.400 0.074 0.000 2.399 85 K HA 0.137 4.457 4.320 -0.001 0.000 0.196 85 K C -0.640 176.074 176.600 0.190 0.000 1.103 85 K CA 0.255 56.606 56.287 0.106 0.000 0.986 85 K CB 1.051 33.610 32.500 0.098 0.000 0.952 85 K HN 0.393 nan 8.250 nan 0.000 0.541 86 Y N -0.301 120.012 120.300 0.023 0.000 2.513 86 Y HA 0.319 4.868 4.550 -0.001 0.000 0.340 86 Y C -1.803 174.126 175.900 0.049 0.000 1.055 86 Y CA -1.572 56.556 58.100 0.046 0.000 1.020 86 Y CB 1.910 40.406 38.460 0.060 0.000 1.301 86 Y HN -0.029 nan 8.280 nan 0.000 0.453 87 C N 7.810 126.687 119.300 -0.706 0.000 2.982 87 C HA 0.551 5.010 4.460 -0.001 0.000 0.372 87 C C -1.989 172.767 174.990 -0.390 0.000 1.061 87 C CA -0.779 57.985 59.018 -0.423 0.000 1.309 87 C CB -1.020 26.525 27.740 -0.325 0.000 1.766 87 C HN 0.719 nan 8.230 nan 0.000 0.504 88 F N 6.257 125.980 119.950 -0.378 0.000 2.445 88 F HA 0.712 5.238 4.527 -0.001 0.000 0.348 88 F C -0.696 175.164 175.800 0.100 0.000 1.125 88 F CA -0.481 57.440 58.000 -0.132 0.000 0.983 88 F CB 1.191 40.153 39.000 -0.062 0.000 1.198 88 F HN 0.307 nan 8.300 nan 0.000 0.436 89 V N 5.302 124.823 119.914 -0.655 0.000 2.407 89 V HA 0.183 4.303 4.120 -0.001 0.000 0.278 89 V C -0.584 175.059 176.094 -0.753 0.000 1.037 89 V CA -0.424 61.570 62.300 -0.510 0.000 0.900 89 V CB 1.342 33.012 31.823 -0.255 0.000 0.983 89 V HN 0.621 nan 8.190 nan 0.000 0.459 90 D N 4.817 124.977 120.400 -0.399 0.000 2.485 90 D HA 0.238 4.877 4.640 -0.001 0.000 0.221 90 D C 1.149 177.410 176.300 -0.066 0.000 1.112 90 D CA -0.372 53.520 54.000 -0.181 0.000 0.911 90 D CB 0.924 41.806 40.800 0.136 0.000 1.019 90 D HN 0.446 nan 8.370 nan 0.000 0.516 91 K N 2.299 122.662 120.400 -0.062 0.000 2.152 91 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 91 K C 1.536 178.150 176.600 0.024 0.000 1.048 91 K CA 0.886 57.159 56.287 -0.024 0.000 0.933 91 K CB -0.152 32.338 32.500 -0.016 0.000 0.721 91 K HN 0.506 nan 8.250 nan 0.000 0.447 92 Y N 2.085 122.382 120.300 -0.004 0.000 2.352 92 Y HA -0.108 4.442 4.550 -0.001 0.000 0.292 92 Y C 1.527 177.438 175.900 0.018 0.000 1.136 92 Y CA 1.331 59.440 58.100 0.014 0.000 1.227 92 Y CB 0.292 38.771 38.460 0.033 0.000 0.991 92 Y HN -0.137 nan 8.280 nan 0.000 0.545 93 K N -0.577 119.756 120.400 -0.111 0.000 2.360 93 K HA 0.300 4.619 4.320 -0.001 0.000 0.196 93 K C 1.215 177.742 176.600 -0.122 0.000 1.049 93 K CA 0.665 56.855 56.287 -0.162 0.000 1.049 93 K CB 0.252 32.776 32.500 0.039 0.000 0.881 93 K HN 0.323 nan 8.250 nan 0.000 0.542 94 G N 3.096 111.836 108.800 -0.101 0.000 2.249 94 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.273 94 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.273 94 G C 0.142 174.980 174.900 -0.103 0.000 1.036 94 G CA 1.108 46.148 45.100 -0.101 0.000 0.824 94 G HN 0.420 nan 8.290 nan 0.000 0.504 95 T N -2.899 111.597 114.554 -0.096 0.000 2.861 95 T HA 0.886 5.235 4.350 -0.001 0.000 0.287 95 T C -0.205 174.379 174.700 -0.194 0.000 1.003 95 T CA 0.340 62.344 62.100 -0.160 0.000 0.977 95 T CB 2.440 71.204 68.868 -0.173 0.000 0.996 95 T HN 1.757 nan 8.240 nan 0.000 0.448 96 A N 2.607 125.257 122.820 -0.284 0.000 2.350 96 A HA 0.810 5.129 4.320 -0.001 0.000 0.324 96 A C -1.124 176.265 177.584 -0.325 0.000 1.118 96 A CA -0.900 51.016 52.037 -0.202 0.000 0.783 96 A CB 0.760 19.676 19.000 -0.141 0.000 1.236 96 A HN 0.780 nan 8.150 nan 0.000 0.457 97 F N 2.194 122.199 119.950 0.092 0.000 2.359 97 F HA 0.453 4.979 4.527 -0.001 0.000 0.369 97 F C 0.089 175.978 175.800 0.149 0.000 1.084 97 F CA -0.511 57.596 58.000 0.177 0.000 1.096 97 F CB 1.553 40.756 39.000 0.338 0.000 1.335 97 F HN 0.310 nan 8.300 nan 0.000 0.457 98 V N 1.010 121.038 119.914 0.189 0.000 2.713 98 V HA 0.663 4.782 4.120 -0.001 0.000 0.307 98 V C 0.043 176.252 176.094 0.191 0.000 1.052 98 V CA -0.649 61.728 62.300 0.129 0.000 0.967 98 V CB 1.874 33.701 31.823 0.007 0.000 1.019 98 V HN 0.629 nan 8.190 nan 0.000 0.459 99 T N 4.189 118.856 114.554 0.190 0.000 2.890 99 T HA 0.601 4.950 4.350 -0.001 0.000 0.295 99 T C -0.447 174.314 174.700 0.102 0.000 0.993 99 T CA -0.271 61.926 62.100 0.163 0.000 0.979 99 T CB 0.837 69.840 68.868 0.225 0.000 0.967 99 T HN 0.416 nan 8.240 nan 0.000 0.441 100 L N 2.739 124.000 121.223 0.064 0.000 2.416 100 L HA 0.468 4.807 4.340 -0.001 0.000 0.263 100 L C 1.538 178.444 176.870 0.061 0.000 1.065 100 L CA -0.921 53.954 54.840 0.057 0.000 0.798 100 L CB 0.471 42.542 42.059 0.020 0.000 1.267 100 L HN 0.445 nan 8.230 nan 0.000 0.467 101 L N 1.058 122.325 121.223 0.074 0.000 2.042 101 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 101 L C 0.509 177.408 176.870 0.048 0.000 1.076 101 L CA 1.935 56.813 54.840 0.065 0.000 0.749 101 L CB -0.747 41.357 42.059 0.075 0.000 0.893 101 L HN 1.004 nan 8.230 nan 0.000 0.432 102 N N -4.608 114.119 118.700 0.044 0.000 3.449 102 N HA 0.317 5.056 4.740 -0.001 0.000 0.312 102 N C 0.642 176.163 175.510 0.019 0.000 1.557 102 N CA -0.175 52.893 53.050 0.030 0.000 0.864 102 N CB -0.202 38.304 38.487 0.032 0.000 1.799 102 N HN -0.201 nan 8.380 nan 0.000 0.554 103 G N -0.540 108.268 108.800 0.014 0.000 2.404 103 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.215 103 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.215 103 G C 1.070 175.971 174.900 0.001 0.000 1.174 103 G CA 0.975 46.078 45.100 0.004 0.000 0.780 103 G HN 0.626 nan 8.290 nan 0.000 0.537 104 E N 0.304 120.512 120.200 0.013 0.000 2.110 104 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 104 E C 2.682 179.294 176.600 0.021 0.000 0.988 104 E CA 0.904 57.314 56.400 0.018 0.000 0.804 104 E CB -0.136 29.583 29.700 0.032 0.000 0.745 104 E HN 0.512 nan 8.360 nan 0.000 0.458 105 Q N -0.729 119.090 119.800 0.032 0.000 2.046 105 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 105 Q C 2.187 178.097 176.000 -0.150 0.000 0.975 105 Q CA 1.372 57.190 55.803 0.024 0.000 0.836 105 Q CB -0.216 28.579 28.738 0.097 0.000 0.896 105 Q HN 0.336 nan 8.270 nan 0.000 0.428 106 A N 0.827 123.589 122.820 -0.097 0.000 2.019 106 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 106 A C 1.848 179.367 177.584 -0.108 0.000 1.164 106 A CA 1.716 53.685 52.037 -0.113 0.000 0.644 106 A CB -0.346 18.623 19.000 -0.052 0.000 0.805 106 A HN 0.368 nan 8.150 nan 0.000 0.449 107 E N -0.033 120.120 120.200 -0.078 0.000 2.028 107 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 107 E C 2.097 178.654 176.600 -0.072 0.000 0.984 107 E CA 1.248 57.612 56.400 -0.060 0.000 0.800 107 E CB -0.372 29.309 29.700 -0.032 0.000 0.758 107 E HN 0.440 nan 8.360 nan 0.000 0.448 108 A N 0.958 123.738 122.820 -0.067 0.000 1.902 108 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 108 A C 2.417 179.921 177.584 -0.133 0.000 1.181 108 A CA 1.964 53.978 52.037 -0.038 0.000 0.623 108 A CB -1.030 18.034 19.000 0.107 0.000 0.818 108 A HN 0.405 nan 8.150 nan 0.000 0.443 109 A N -0.018 122.590 122.820 -0.352 0.000 1.877 109 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 109 A C 2.141 179.694 177.584 -0.052 0.000 1.186 109 A CA 1.575 53.403 52.037 -0.349 0.000 0.620 109 A CB -0.616 18.087 19.000 -0.494 0.000 0.822 109 A HN 0.497 nan 8.150 nan 0.000 0.443 110 I N 0.061 120.592 120.570 -0.064 0.000 2.179 110 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 110 I C 2.137 178.265 176.117 0.017 0.000 1.088 110 I CA 1.323 62.617 61.300 -0.012 0.000 1.357 110 I CB -0.407 37.552 38.000 -0.068 0.000 1.051 110 I HN 0.367 nan 8.210 nan 0.000 0.409 111 N N 0.843 119.526 118.700 -0.027 0.000 2.270 111 N HA -0.082 4.657 4.740 -0.001 0.000 0.181 111 N C 1.856 177.352 175.510 -0.023 0.000 1.016 111 N CA 1.453 54.495 53.050 -0.013 0.000 0.870 111 N CB -0.139 38.333 38.487 -0.025 0.000 0.979 111 N HN 0.339 nan 8.380 nan 0.000 0.431 112 A N 0.202 122.955 122.820 -0.112 0.000 1.897 112 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 112 A C 1.469 178.942 177.584 -0.185 0.000 1.181 112 A CA 0.980 52.864 52.037 -0.256 0.000 0.620 112 A CB -0.378 18.287 19.000 -0.559 0.000 0.821 112 A HN 0.148 nan 8.150 nan 0.000 0.443 113 F N -1.242 118.745 119.950 0.062 0.000 2.731 113 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 113 F C 0.891 176.725 175.800 0.056 0.000 1.106 113 F CA -0.809 57.220 58.000 0.049 0.000 1.329 113 F CB -0.607 38.414 39.000 0.034 0.000 1.100 113 F HN 0.305 nan 8.300 nan 0.000 0.592 114 H N 1.196 120.346 119.070 0.132 0.000 2.848 114 H HA 0.101 4.656 4.556 -0.002 0.000 0.341 114 H C 0.718 176.078 175.328 0.053 0.000 1.060 114 H CA 0.396 56.484 56.048 0.067 0.000 1.444 114 H CB 0.312 30.091 29.762 0.029 0.000 1.446 114 H HN 0.183 nan 8.280 nan 0.000 0.583 115 Q N 1.577 121.103 119.800 -0.456 0.000 2.457 115 Q HA -0.234 4.105 4.340 -0.001 0.000 0.283 115 Q C -0.546 175.390 176.000 -0.105 0.000 1.234 115 Q CA 0.869 56.469 55.803 -0.338 0.000 0.877 115 Q CB -1.215 27.299 28.738 -0.374 0.000 1.250 115 Q HN 0.787 nan 8.270 nan 0.000 0.481 116 S N -0.775 114.909 115.700 -0.026 0.000 2.745 116 S HA 0.726 5.196 4.470 -0.001 0.000 0.292 116 S C -0.060 174.545 174.600 0.009 0.000 1.133 116 S CA -1.070 57.149 58.200 0.032 0.000 0.998 116 S CB 2.015 65.296 63.200 0.135 0.000 1.087 116 S HN 0.237 nan 8.310 nan 0.000 0.551 117 R N 0.285 120.796 120.500 0.019 0.000 2.445 117 R HA 0.518 4.857 4.340 -0.001 0.000 0.308 117 R C -1.538 174.765 176.300 0.004 0.000 0.961 117 R CA -0.709 55.391 56.100 -0.001 0.000 0.862 117 R CB 1.347 31.644 30.300 -0.004 0.000 1.144 117 R HN 0.602 nan 8.270 nan 0.000 0.447 118 L N 3.604 124.817 121.223 -0.017 0.000 2.294 118 L HA 0.331 4.671 4.340 -0.001 0.000 0.283 118 L C 0.163 177.016 176.870 -0.028 0.000 1.015 118 L CA 0.011 54.835 54.840 -0.026 0.000 0.831 118 L CB 0.653 42.680 42.059 -0.053 0.000 1.217 118 L HN 0.621 nan 8.230 nan 0.000 0.420 119 R N 3.765 124.253 120.500 -0.020 0.000 3.322 119 R HA -0.216 4.124 4.340 -0.001 0.000 0.253 119 R C 0.100 176.387 176.300 -0.021 0.000 0.987 119 R CA 0.799 56.887 56.100 -0.020 0.000 0.666 119 R CB -1.145 29.140 30.300 -0.024 0.000 1.072 119 R HN 0.789 nan 8.270 nan 0.000 0.447 120 E N -2.013 118.176 120.200 -0.017 0.000 4.047 120 E HA -0.185 4.164 4.350 -0.001 0.000 0.340 120 E C -0.738 175.848 176.600 -0.024 0.000 0.720 120 E CA 1.278 57.667 56.400 -0.018 0.000 1.320 120 E CB -0.405 29.285 29.700 -0.017 0.000 1.685 120 E HN 0.539 nan 8.360 nan 0.000 0.416 121 R N 1.015 121.498 120.500 -0.029 0.000 2.494 121 R HA 0.426 4.766 4.340 -0.001 0.000 0.305 121 R C 0.173 176.448 176.300 -0.042 0.000 0.959 121 R CA -0.543 55.535 56.100 -0.037 0.000 0.864 121 R CB 1.091 31.364 30.300 -0.044 0.000 1.159 121 R HN 0.001 nan 8.270 nan 0.000 0.446 122 E N 3.674 123.845 120.200 -0.048 0.000 2.257 122 E HA 0.148 4.497 4.350 -0.001 0.000 0.278 122 E C -0.392 176.163 176.600 -0.075 0.000 1.049 122 E CA -0.216 56.147 56.400 -0.062 0.000 0.876 122 E CB 0.684 30.343 29.700 -0.069 0.000 1.035 122 E HN 0.345 nan 8.360 nan 0.000 0.419 123 L N 3.026 124.203 121.223 -0.077 0.000 2.350 123 L HA 0.220 4.559 4.340 -0.001 0.000 0.275 123 L C 0.436 177.240 176.870 -0.110 0.000 1.099 123 L CA -0.471 54.325 54.840 -0.073 0.000 0.808 123 L CB 1.374 43.408 42.059 -0.041 0.000 1.149 123 L HN 0.451 nan 8.230 nan 0.000 0.442 124 S N 2.390 118.063 115.700 -0.046 0.000 2.667 124 S HA 0.566 5.035 4.470 -0.001 0.000 0.304 124 S C -0.760 173.936 174.600 0.159 0.000 1.135 124 S CA -0.713 57.517 58.200 0.048 0.000 1.125 124 S CB 0.946 64.177 63.200 0.052 0.000 0.996 124 S HN 0.264 nan 8.310 nan 0.000 0.474 125 V N 5.300 125.426 119.914 0.352 0.000 2.427 125 V HA 0.720 4.840 4.120 -0.001 0.000 0.286 125 V C -0.020 176.121 176.094 0.078 0.000 1.034 125 V CA -0.412 61.993 62.300 0.175 0.000 0.893 125 V CB 0.875 32.804 31.823 0.177 0.000 0.982 125 V HN 0.999 nan 8.190 nan 0.000 0.452 126 Q N 4.057 123.852 119.800 -0.008 0.000 2.578 126 Q HA 0.482 4.821 4.340 -0.001 0.000 0.284 126 Q C -1.672 174.303 176.000 -0.041 0.000 0.960 126 Q CA -1.043 54.720 55.803 -0.066 0.000 0.809 126 Q CB 1.830 30.527 28.738 -0.068 0.000 1.462 126 Q HN 0.529 nan 8.270 nan 0.000 0.392 127 L N 1.996 123.194 121.223 -0.042 0.000 2.578 127 L HA -0.011 4.328 4.340 -0.001 0.000 0.279 127 L C 0.541 177.413 176.870 0.004 0.000 1.227 127 L CA 0.403 55.233 54.840 -0.017 0.000 0.900 127 L CB 0.168 42.216 42.059 -0.018 0.000 1.144 127 L HN 0.760 nan 8.230 nan 0.000 0.496 128 Q N 5.574 125.392 119.800 0.031 0.000 2.264 128 Q HA 0.012 4.351 4.340 -0.001 0.000 0.296 128 Q C -1.921 174.115 176.000 0.060 0.000 1.103 128 Q CA -1.150 54.695 55.803 0.070 0.000 0.967 128 Q CB 0.366 29.181 28.738 0.129 0.000 1.090 128 Q HN 0.270 nan 8.270 nan 0.000 0.379 129 P HA -0.136 nan 4.420 nan 0.000 0.253 129 P C -0.844 176.486 177.300 0.051 0.000 1.159 129 P CA 0.531 63.660 63.100 0.048 0.000 0.779 129 P CB 0.486 32.221 31.700 0.059 0.000 0.745 130 T N 0.000 114.573 114.554 0.032 0.000 3.816 130 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 130 T CA 0.000 62.115 62.100 0.025 0.000 1.349 130 T CB 0.000 68.879 68.868 0.018 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658