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 2j6w_1_A DATA FIRST_RESID 50 DATA SEQUENCE SMVEVLADHP GELVRTDSPN FLSSVLPTHW RSNKTLPIAF KVVALGDVPD DATA SEQUENCE GTLVTVMAGN DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT DATA SEQUENCE ITVFTNPPQV ATYHNAIKIT VDGP 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.588 174.600 -0.020 0.000 1.055 50 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 50 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 51 M N 0.979 120.563 119.600 -0.027 0.000 2.229 51 M HA 0.017 4.475 4.480 -0.037 0.000 0.264 51 M C 1.473 177.766 176.300 -0.011 0.000 1.063 51 M CA 1.855 57.139 55.300 -0.026 0.000 1.114 51 M CB -0.496 32.083 32.600 -0.035 0.000 1.387 51 M HN 0.612 nan 8.290 nan 0.000 0.420 52 V N 0.916 120.825 119.914 -0.009 0.000 2.332 52 V HA -0.281 3.817 4.120 -0.037 0.000 0.248 52 V C 2.021 178.119 176.094 0.007 0.000 1.055 52 V CA 2.193 64.492 62.300 -0.002 0.000 1.038 52 V CB -0.858 30.962 31.823 -0.004 0.000 0.651 52 V HN 0.548 nan 8.190 nan 0.000 0.450 53 E N -0.145 120.060 120.200 0.008 0.000 2.031 53 E HA -0.179 4.148 4.350 -0.037 0.000 0.193 53 E C 2.284 178.908 176.600 0.041 0.000 0.994 53 E CA 1.562 57.972 56.400 0.017 0.000 0.800 53 E CB -0.310 29.397 29.700 0.012 0.000 0.752 53 E HN 0.437 nan 8.360 nan 0.000 0.447 54 V N 1.710 121.651 119.914 0.045 0.000 2.282 54 V HA -0.285 3.812 4.120 -0.037 0.000 0.249 54 V C 2.354 178.519 176.094 0.118 0.000 1.057 54 V CA 1.677 64.028 62.300 0.084 0.000 1.032 54 V CB -0.506 31.326 31.823 0.015 0.000 0.645 54 V HN 0.260 nan 8.190 nan 0.000 0.447 55 L N -0.078 121.179 121.223 0.057 0.000 2.093 55 L HA -0.103 4.215 4.340 -0.037 0.000 0.208 55 L C 2.676 179.579 176.870 0.056 0.000 1.085 55 L CA 1.417 56.288 54.840 0.053 0.000 0.755 55 L CB -0.773 41.297 42.059 0.019 0.000 0.904 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 A N -0.275 122.568 122.820 0.038 0.000 1.969 56 A HA -0.187 4.111 4.320 -0.037 0.000 0.218 56 A C 1.842 179.430 177.584 0.007 0.000 1.169 56 A CA 1.709 53.757 52.037 0.019 0.000 0.635 56 A CB -0.344 18.662 19.000 0.009 0.000 0.810 56 A HN 0.349 nan 8.150 nan 0.000 0.445 57 D N -0.804 119.609 120.400 0.022 0.000 2.234 57 D HA -0.009 4.609 4.640 -0.037 0.000 0.205 57 D C 0.153 176.305 176.300 -0.247 0.000 0.962 57 D CA 0.853 54.808 54.000 -0.074 0.000 0.855 57 D CB -0.157 40.626 40.800 -0.027 0.000 0.951 57 D HN 0.629 nan 8.370 nan 0.000 0.500 58 H N 0.095 119.161 119.070 -0.007 0.000 2.379 58 H HA 0.260 4.794 4.556 -0.038 0.000 0.229 58 H C -2.434 172.891 175.328 -0.005 0.000 1.423 58 H CA -1.519 54.525 56.048 -0.006 0.000 1.375 58 H CB 0.937 30.694 29.762 -0.009 0.000 1.592 58 H HN 0.007 nan 8.280 nan 0.000 0.507 59 P HA 0.083 nan 4.420 nan 0.000 0.276 59 P C 1.173 178.497 177.300 0.039 0.000 1.243 59 P CA 0.458 63.582 63.100 0.039 0.000 0.768 59 P CB 0.870 32.580 31.700 0.016 0.000 0.856 60 G N 2.897 111.717 108.800 0.033 0.000 2.233 60 G HA2 -0.315 3.623 3.960 -0.037 0.000 0.270 60 G HA3 -0.315 3.623 3.960 -0.037 0.000 0.270 60 G C 0.657 175.580 174.900 0.037 0.000 1.011 60 G CA 0.557 45.674 45.100 0.029 0.000 0.762 60 G HN 0.575 nan 8.290 nan 0.000 0.511 61 E N -1.156 119.074 120.200 0.051 0.000 2.256 61 E HA 0.305 4.633 4.350 -0.037 0.000 0.198 61 E C 1.306 177.931 176.600 0.042 0.000 0.908 61 E CA -0.091 56.344 56.400 0.059 0.000 0.915 61 E CB 0.290 30.046 29.700 0.093 0.000 0.890 61 E HN 0.525 nan 8.360 nan 0.000 0.484 62 L N 1.930 123.165 121.223 0.020 0.000 2.399 62 L HA 0.381 4.699 4.340 -0.037 0.000 0.266 62 L C -0.035 176.811 176.870 -0.039 0.000 1.114 62 L CA -0.920 53.909 54.840 -0.019 0.000 0.804 62 L CB 1.136 43.162 42.059 -0.055 0.000 1.146 62 L HN -0.076 nan 8.230 nan 0.000 0.451 63 V N -0.622 119.252 119.914 -0.066 0.000 3.078 63 V HA 0.582 4.680 4.120 -0.037 0.000 0.311 63 V C -0.287 175.705 176.094 -0.171 0.000 1.138 63 V CA -1.274 60.917 62.300 -0.182 0.000 1.007 63 V CB 1.830 33.422 31.823 -0.385 0.000 1.045 63 V HN 0.686 nan 8.190 nan 0.000 0.432 64 R N 1.035 121.396 120.500 -0.231 0.000 2.738 64 R HA 0.571 4.889 4.340 -0.037 0.000 0.268 64 R C 0.405 176.647 176.300 -0.097 0.000 1.062 64 R CA 0.426 56.447 56.100 -0.132 0.000 1.158 64 R CB 0.795 31.024 30.300 -0.118 0.000 1.046 64 R HN 1.064 nan 8.270 nan 0.000 0.493 65 T N -2.957 111.607 114.554 0.017 0.000 2.905 65 T HA 0.104 4.432 4.350 -0.037 0.000 0.283 65 T C 0.762 175.502 174.700 0.068 0.000 1.031 65 T CA -0.770 61.378 62.100 0.080 0.000 1.002 65 T CB 1.299 70.263 68.868 0.160 0.000 1.200 65 T HN 0.647 nan 8.240 nan 0.000 0.560 66 D N -0.153 120.293 120.400 0.078 0.000 2.310 66 D HA -0.034 4.584 4.640 -0.037 0.000 0.212 66 D C 0.865 177.208 176.300 0.072 0.000 0.965 66 D CA 0.383 54.420 54.000 0.062 0.000 0.879 66 D CB -0.440 40.393 40.800 0.054 0.000 0.921 66 D HN 0.394 nan 8.370 nan 0.000 0.510 67 S N 0.720 116.490 115.700 0.117 0.000 2.489 67 S HA 0.301 4.749 4.470 -0.037 0.000 0.277 67 S C -1.788 172.867 174.600 0.093 0.000 1.230 67 S CA -1.416 56.871 58.200 0.145 0.000 1.053 67 S CB 1.463 64.853 63.200 0.316 0.000 0.955 67 S HN -0.186 nan 8.310 nan 0.000 0.488 68 P HA -0.014 nan 4.420 nan 0.000 0.222 68 P C 0.441 177.679 177.300 -0.104 0.000 1.147 68 P CA 0.801 63.885 63.100 -0.027 0.000 0.790 68 P CB 0.071 31.751 31.700 -0.033 0.000 0.780 69 N N -1.411 117.168 118.700 -0.201 0.000 2.412 69 N HA 0.076 4.794 4.740 -0.037 0.000 0.184 69 N C -0.136 174.829 175.510 -0.907 0.000 1.101 69 N CA 0.483 53.193 53.050 -0.565 0.000 0.881 69 N CB -0.058 37.948 38.487 -0.802 0.000 0.969 69 N HN 0.223 nan 8.380 nan 0.000 0.459 70 F N -0.141 119.802 119.950 -0.013 0.000 2.578 70 F HA 0.504 5.008 4.527 -0.037 0.000 0.311 70 F C -0.185 175.602 175.800 -0.021 0.000 1.094 70 F CA -0.946 57.046 58.000 -0.014 0.000 0.923 70 F CB 1.810 40.814 39.000 0.007 0.000 1.230 70 F HN -0.359 nan 8.300 nan 0.000 0.450 71 L N 1.662 122.980 121.223 0.158 0.000 2.301 71 L HA 0.851 5.169 4.340 -0.037 0.000 0.264 71 L C -0.394 176.500 176.870 0.040 0.000 1.016 71 L CA -0.781 54.092 54.840 0.056 0.000 0.821 71 L CB 2.443 44.488 42.059 -0.024 0.000 1.346 71 L HN 0.767 nan 8.230 nan 0.000 0.429 72 S N -1.071 114.639 115.700 0.017 0.000 2.651 72 S HA 0.645 5.093 4.470 -0.037 0.000 0.279 72 S C -0.569 174.012 174.600 -0.033 0.000 1.148 72 S CA -0.672 57.492 58.200 -0.059 0.000 0.837 72 S CB 1.638 64.919 63.200 0.135 0.000 1.138 72 S HN 0.661 nan 8.310 nan 0.000 0.478 73 S N 0.305 115.908 115.700 -0.162 0.000 2.634 73 S HA 0.616 5.064 4.470 -0.037 0.000 0.261 73 S C -0.004 174.744 174.600 0.246 0.000 1.271 73 S CA -0.685 57.509 58.200 -0.009 0.000 0.985 73 S CB 0.270 63.424 63.200 -0.077 0.000 0.968 73 S HN 0.875 nan 8.310 nan 0.000 0.568 74 V N 1.541 121.595 119.914 0.233 0.000 2.509 74 V HA 0.401 4.499 4.120 -0.037 0.000 0.284 74 V C 0.022 176.253 176.094 0.229 0.000 1.047 74 V CA -0.561 61.936 62.300 0.328 0.000 0.952 74 V CB 0.614 32.571 31.823 0.224 0.000 0.988 74 V HN 0.714 nan 8.190 nan 0.000 0.469 75 L N 5.702 127.055 121.223 0.217 0.000 2.322 75 L HA 0.593 4.911 4.340 -0.037 0.000 0.269 75 L C -2.267 174.589 176.870 -0.023 0.000 1.012 75 L CA -1.898 52.909 54.840 -0.054 0.000 0.815 75 L CB 1.987 43.821 42.059 -0.375 0.000 1.295 75 L HN 0.460 nan 8.230 nan 0.000 0.438 76 P HA 0.127 nan 4.420 nan 0.000 0.275 76 P C 0.485 177.797 177.300 0.020 0.000 1.228 76 P CA -0.477 62.601 63.100 -0.038 0.000 0.786 76 P CB 0.692 32.368 31.700 -0.041 0.000 0.927 77 T N -2.106 112.495 114.554 0.077 0.000 2.915 77 T HA -0.131 4.197 4.350 -0.037 0.000 0.269 77 T C 0.555 175.323 174.700 0.113 0.000 1.071 77 T CA 1.114 63.255 62.100 0.069 0.000 1.132 77 T CB -0.583 68.322 68.868 0.063 0.000 0.878 77 T HN 0.629 nan 8.240 nan 0.000 0.479 78 H N -1.280 117.818 119.070 0.045 0.000 2.856 78 H HA 0.440 4.981 4.556 -0.024 0.000 0.355 78 H C -1.955 173.499 175.328 0.210 0.000 1.079 78 H CA -1.262 54.817 56.048 0.050 0.000 1.240 78 H CB 1.546 31.316 29.762 0.013 0.000 1.701 78 H HN 0.340 nan 8.280 nan 0.000 0.527 79 W N 5.804 127.045 121.300 -0.100 0.000 3.083 79 W HA 0.310 4.962 4.660 -0.013 0.000 0.333 79 W C -1.144 175.316 176.519 -0.098 0.000 1.217 79 W CA -0.883 56.375 57.345 -0.145 0.000 1.170 79 W CB 2.229 31.637 29.460 -0.086 0.000 1.437 79 W HN 0.580 nan 8.180 nan 0.000 0.557 80 R N 2.512 122.606 120.500 -0.677 0.000 2.491 80 R HA 0.160 4.478 4.340 -0.037 0.000 0.283 80 R C 0.185 176.428 176.300 -0.094 0.000 1.072 80 R CA 0.191 56.046 56.100 -0.407 0.000 1.048 80 R CB 1.193 31.177 30.300 -0.527 0.000 0.983 80 R HN 0.368 nan 8.270 nan 0.000 0.450 81 S N 3.296 118.997 115.700 0.001 0.000 2.525 81 S HA -0.043 4.405 4.470 -0.037 0.000 0.285 81 S C 0.560 175.208 174.600 0.080 0.000 1.283 81 S CA 0.478 58.734 58.200 0.093 0.000 1.072 81 S CB 0.091 63.336 63.200 0.074 0.000 0.867 81 S HN 0.913 nan 8.310 nan 0.000 0.492 82 N N 1.617 120.397 118.700 0.133 0.000 2.778 82 N HA -0.210 4.508 4.740 -0.037 0.000 0.249 82 N C -0.433 175.146 175.510 0.116 0.000 1.069 82 N CA 1.612 54.724 53.050 0.103 0.000 0.831 82 N CB -1.173 37.348 38.487 0.056 0.000 1.142 82 N HN 0.804 nan 8.380 nan 0.000 0.573 83 K N 0.174 120.673 120.400 0.165 0.000 2.143 83 K HA 0.303 4.601 4.320 -0.037 0.000 0.272 83 K C -0.445 176.401 176.600 0.410 0.000 1.001 83 K CA -0.235 56.170 56.287 0.198 0.000 0.915 83 K CB 0.587 33.084 32.500 -0.005 0.000 1.047 83 K HN 0.091 nan 8.250 nan 0.000 0.458 84 T N 4.348 119.090 114.554 0.315 0.000 2.928 84 T HA 0.090 4.418 4.350 -0.037 0.000 0.305 84 T C 0.395 175.307 174.700 0.353 0.000 1.035 84 T CA -0.189 62.066 62.100 0.260 0.000 1.145 84 T CB 0.139 69.106 68.868 0.164 0.000 0.963 84 T HN 0.386 nan 8.240 nan 0.000 0.545 85 L N 5.864 127.148 121.223 0.101 0.000 2.439 85 L HA 0.193 4.510 4.340 -0.037 0.000 0.269 85 L C -0.619 176.151 176.870 -0.166 0.000 1.179 85 L CA -1.583 53.115 54.840 -0.236 0.000 0.828 85 L CB 0.308 42.224 42.059 -0.238 0.000 1.106 85 L HN 0.529 nan 8.230 nan 0.000 0.467 86 P HA 0.040 nan 4.420 nan 0.000 0.221 86 P C 0.185 177.440 177.300 -0.075 0.000 1.155 86 P CA 1.111 64.132 63.100 -0.133 0.000 0.812 86 P CB 0.468 32.066 31.700 -0.171 0.000 0.801 87 I N 0.190 120.699 120.570 -0.103 0.000 2.382 87 I HA 0.411 4.559 4.170 -0.037 0.000 0.286 87 I C 0.194 176.318 176.117 0.011 0.000 1.002 87 I CA -1.439 59.849 61.300 -0.021 0.000 1.135 87 I CB 1.778 39.780 38.000 0.004 0.000 1.288 87 I HN -0.152 nan 8.210 nan 0.000 0.448 88 A N 6.162 129.010 122.820 0.048 0.000 2.511 88 A HA 0.168 4.466 4.320 -0.037 0.000 0.242 88 A C -0.495 177.183 177.584 0.156 0.000 1.069 88 A CA 0.134 52.229 52.037 0.097 0.000 0.763 88 A CB 0.009 19.064 19.000 0.092 0.000 1.001 88 A HN 0.568 nan 8.150 nan 0.000 0.498 89 F N 2.053 122.023 119.950 0.033 0.000 2.484 89 F HA 0.426 4.930 4.527 -0.038 0.000 0.360 89 F C 0.524 176.459 175.800 0.225 0.000 1.101 89 F CA 0.537 58.551 58.000 0.024 0.000 1.251 89 F CB 0.682 39.556 39.000 -0.210 0.000 1.132 89 F HN 0.540 nan 8.300 nan 0.000 0.570 90 K N 4.331 124.384 120.400 -0.578 0.000 2.464 90 K HA 0.633 4.931 4.320 -0.037 0.000 0.253 90 K C -1.733 174.513 176.600 -0.590 0.000 0.933 90 K CA -1.044 55.041 56.287 -0.336 0.000 0.801 90 K CB 2.676 35.062 32.500 -0.191 0.000 1.271 90 K HN 0.313 nan 8.250 nan 0.000 0.430 91 V N 2.676 122.469 119.914 -0.203 0.000 2.444 91 V HA 0.297 4.395 4.120 -0.037 0.000 0.294 91 V C -0.670 175.410 176.094 -0.023 0.000 1.022 91 V CA -0.887 61.354 62.300 -0.099 0.000 0.850 91 V CB 1.756 33.620 31.823 0.069 0.000 0.992 91 V HN 0.474 nan 8.190 nan 0.000 0.426 92 V N 4.452 124.357 119.914 -0.016 0.000 2.370 92 V HA 0.739 4.836 4.120 -0.037 0.000 0.283 92 V C 0.537 176.700 176.094 0.115 0.000 1.023 92 V CA -0.521 61.766 62.300 -0.022 0.000 0.857 92 V CB 1.568 33.287 31.823 -0.174 0.000 0.985 92 V HN 0.950 nan 8.190 nan 0.000 0.443 93 A N 4.715 127.611 122.820 0.127 0.000 2.304 93 A HA 0.753 5.051 4.320 -0.037 0.000 0.301 93 A C 0.596 178.118 177.584 -0.105 0.000 1.132 93 A CA -0.406 51.663 52.037 0.054 0.000 0.819 93 A CB 0.715 19.807 19.000 0.152 0.000 1.094 93 A HN 0.885 nan 8.150 nan 0.000 0.492 94 L N 2.027 123.099 121.223 -0.252 0.000 2.515 94 L HA 0.215 4.533 4.340 -0.037 0.000 0.223 94 L C 1.634 178.407 176.870 -0.162 0.000 1.079 94 L CA 0.481 55.211 54.840 -0.183 0.000 0.857 94 L CB -0.315 41.628 42.059 -0.192 0.000 1.050 94 L HN 0.804 nan 8.230 nan 0.000 0.476 95 G N -0.727 107.948 108.800 -0.208 0.000 2.510 95 G HA2 0.141 4.079 3.960 -0.037 0.000 0.280 95 G HA3 0.141 4.079 3.960 -0.037 0.000 0.280 95 G C -0.866 173.990 174.900 -0.073 0.000 1.386 95 G CA -0.395 44.624 45.100 -0.134 0.000 1.047 95 G HN -0.023 nan 8.290 nan 0.000 0.527 96 D N 0.653 121.027 120.400 -0.042 0.000 2.522 96 D HA 0.311 4.929 4.640 -0.037 0.000 0.218 96 D C -0.152 176.151 176.300 0.006 0.000 1.149 96 D CA 0.018 54.009 54.000 -0.014 0.000 0.981 96 D CB 1.010 41.804 40.800 -0.010 0.000 1.041 96 D HN -0.007 nan 8.370 nan 0.000 0.518 97 V N 3.853 123.779 119.914 0.021 0.000 2.364 97 V HA 0.244 4.342 4.120 -0.037 0.000 0.272 97 V C -1.821 174.300 176.094 0.045 0.000 1.036 97 V CA -1.609 60.724 62.300 0.056 0.000 0.880 97 V CB 1.066 32.953 31.823 0.106 0.000 0.991 97 V HN 0.237 nan 8.190 nan 0.000 0.460 98 P HA 0.098 nan 4.420 nan 0.000 0.269 98 P C -0.451 176.867 177.300 0.029 0.000 1.217 98 P CA -0.272 62.846 63.100 0.031 0.000 0.783 98 P CB 0.418 32.136 31.700 0.031 0.000 0.898 99 D N 0.657 121.069 120.400 0.019 0.000 2.424 99 D HA 0.290 4.908 4.640 -0.037 0.000 0.244 99 D C 1.548 177.854 176.300 0.011 0.000 1.134 99 D CA 1.377 55.384 54.000 0.012 0.000 0.881 99 D CB 0.206 41.010 40.800 0.006 0.000 1.191 99 D HN 0.670 nan 8.370 nan 0.000 0.445 100 G N 1.936 110.738 108.800 0.005 0.000 2.175 100 G HA2 -0.266 3.672 3.960 -0.037 0.000 0.244 100 G HA3 -0.266 3.672 3.960 -0.037 0.000 0.244 100 G C 0.505 175.414 174.900 0.015 0.000 0.982 100 G CA 0.184 45.284 45.100 0.001 0.000 0.641 100 G HN 0.557 nan 8.290 nan 0.000 0.527 101 T N 2.505 117.079 114.554 0.034 0.000 2.799 101 T HA 0.475 4.803 4.350 -0.037 0.000 0.296 101 T C 0.969 175.713 174.700 0.074 0.000 0.947 101 T CA 0.010 62.152 62.100 0.069 0.000 1.141 101 T CB 0.866 69.786 68.868 0.087 0.000 0.891 101 T HN 0.354 nan 8.240 nan 0.000 0.533 102 L N 3.713 125.011 121.223 0.124 0.000 2.380 102 L HA 0.440 4.758 4.340 -0.037 0.000 0.273 102 L C -0.037 176.988 176.870 0.259 0.000 1.138 102 L CA -0.722 54.209 54.840 0.152 0.000 0.832 102 L CB 0.579 42.721 42.059 0.139 0.000 1.124 102 L HN 0.318 nan 8.230 nan 0.000 0.454 103 V N 1.909 121.916 119.914 0.155 0.000 2.540 103 V HA 0.487 4.585 4.120 -0.037 0.000 0.302 103 V C -0.042 176.240 176.094 0.314 0.000 1.035 103 V CA -0.433 61.968 62.300 0.169 0.000 0.873 103 V CB 1.937 33.848 31.823 0.146 0.000 0.992 103 V HN 0.802 nan 8.190 nan 0.000 0.428 104 T N 3.789 118.525 114.554 0.302 0.000 2.861 104 T HA 0.629 4.957 4.350 -0.037 0.000 0.287 104 T C -0.500 174.291 174.700 0.152 0.000 1.003 104 T CA -0.512 61.776 62.100 0.312 0.000 0.977 104 T CB 1.832 70.929 68.868 0.381 0.000 0.996 104 T HN 0.732 nan 8.240 nan 0.000 0.448 105 V N 1.829 121.781 119.914 0.064 0.000 2.513 105 V HA 0.909 5.007 4.120 -0.037 0.000 0.299 105 V C -0.518 175.502 176.094 -0.123 0.000 1.035 105 V CA -1.211 61.022 62.300 -0.113 0.000 0.889 105 V CB 1.257 32.852 31.823 -0.381 0.000 0.988 105 V HN 1.013 nan 8.190 nan 0.000 0.440 106 M N 3.423 122.957 119.600 -0.110 0.000 2.518 106 M HA 1.001 5.459 4.480 -0.037 0.000 0.300 106 M C -0.735 175.489 176.300 -0.125 0.000 1.175 106 M CA -0.743 54.484 55.300 -0.121 0.000 0.890 106 M CB 2.324 34.880 32.600 -0.073 0.000 1.710 106 M HN 0.932 nan 8.290 nan 0.000 0.453 107 A N 1.579 124.280 122.820 -0.199 0.000 2.342 107 A HA 1.051 5.349 4.320 -0.037 0.000 0.323 107 A C -0.226 177.104 177.584 -0.424 0.000 1.125 107 A CA -0.179 51.712 52.037 -0.243 0.000 0.785 107 A CB 1.409 20.256 19.000 -0.255 0.000 1.221 107 A HN 1.339 nan 8.150 nan 0.000 0.463 108 G N 1.008 109.693 108.800 -0.193 0.000 2.523 108 G HA2 0.561 4.499 3.960 -0.037 0.000 0.291 108 G HA3 0.561 4.499 3.960 -0.037 0.000 0.291 108 G C -1.409 173.659 174.900 0.279 0.000 1.450 108 G CA -0.178 44.905 45.100 -0.028 0.000 0.790 108 G HN 1.354 nan 8.290 nan 0.000 0.496 109 N N -1.683 117.196 118.700 0.298 0.000 3.387 109 N HA 0.402 5.120 4.740 -0.037 0.000 0.322 109 N C 0.087 175.690 175.510 0.154 0.000 1.588 109 N CA -0.390 52.788 53.050 0.213 0.000 0.778 109 N CB 0.263 38.863 38.487 0.190 0.000 1.883 109 N HN 0.230 nan 8.380 nan 0.000 0.628 110 D N -0.301 120.164 120.400 0.108 0.000 2.097 110 D HA -0.167 4.451 4.640 -0.037 0.000 0.195 110 D C 0.964 177.325 176.300 0.101 0.000 0.989 110 D CA 1.826 55.879 54.000 0.088 0.000 0.827 110 D CB -0.219 40.614 40.800 0.055 0.000 0.966 110 D HN 0.866 nan 8.370 nan 0.000 0.456 111 E N -0.454 119.806 120.200 0.100 0.000 2.465 111 E HA -0.006 4.322 4.350 -0.037 0.000 0.191 111 E C 0.003 176.686 176.600 0.140 0.000 1.053 111 E CA -0.113 56.349 56.400 0.102 0.000 0.869 111 E CB -0.024 29.717 29.700 0.068 0.000 0.977 111 E HN -0.064 nan 8.360 nan 0.000 0.483 112 N N 0.344 119.148 118.700 0.174 0.000 2.969 112 N HA -0.018 4.700 4.740 -0.037 0.000 0.230 112 N C -0.201 175.364 175.510 0.091 0.000 1.397 112 N CA -0.608 52.527 53.050 0.142 0.000 0.762 112 N CB 0.102 38.698 38.487 0.182 0.000 1.495 112 N HN 0.244 nan 8.380 nan 0.000 0.583 113 Y N 1.006 121.327 120.300 0.036 0.000 2.193 113 Y HA 0.097 4.626 4.550 -0.035 0.000 0.285 113 Y C 0.585 176.469 175.900 -0.026 0.000 1.166 113 Y CA 0.824 58.932 58.100 0.014 0.000 1.181 113 Y CB -0.009 38.457 38.460 0.011 0.000 0.976 113 Y HN 0.283 nan 8.280 nan 0.000 0.520 114 S N 0.662 115.919 115.700 -0.738 0.000 2.571 114 S HA 0.702 5.150 4.470 -0.037 0.000 0.238 114 S C -0.639 173.631 174.600 -0.551 0.000 1.153 114 S CA -0.532 57.308 58.200 -0.600 0.000 1.141 114 S CB -0.099 62.748 63.200 -0.589 0.000 1.133 114 S HN 0.710 nan 8.310 nan 0.000 0.464 115 A N 3.094 125.591 122.820 -0.539 0.000 2.425 115 A HA 0.449 4.747 4.320 -0.037 0.000 0.249 115 A C 0.363 177.739 177.584 -0.347 0.000 1.084 115 A CA -0.348 51.386 52.037 -0.505 0.000 0.781 115 A CB 0.204 18.604 19.000 -1.000 0.000 1.019 115 A HN 0.838 nan 8.150 nan 0.000 0.490 116 E N 1.549 121.623 120.200 -0.210 0.000 2.415 116 E HA 0.325 4.653 4.350 -0.037 0.000 0.263 116 E C -0.855 175.662 176.600 -0.139 0.000 0.995 116 E CA 0.175 56.487 56.400 -0.146 0.000 0.915 116 E CB 0.237 29.887 29.700 -0.082 0.000 0.951 116 E HN 0.550 nan 8.360 nan 0.000 0.449 117 L N 3.310 124.434 121.223 -0.165 0.000 2.256 117 L HA 0.656 4.974 4.340 -0.037 0.000 0.261 117 L C -0.342 176.433 176.870 -0.157 0.000 1.022 117 L CA -1.258 53.449 54.840 -0.220 0.000 0.828 117 L CB 1.863 43.735 42.059 -0.312 0.000 1.374 117 L HN 0.412 nan 8.230 nan 0.000 0.436 118 R N 0.263 120.657 120.500 -0.176 0.000 2.574 118 R HA 0.345 4.663 4.340 -0.037 0.000 0.288 118 R C -1.008 175.240 176.300 -0.087 0.000 1.004 118 R CA -0.616 55.424 56.100 -0.100 0.000 0.895 118 R CB 0.832 31.093 30.300 -0.065 0.000 1.191 118 R HN 0.660 nan 8.270 nan 0.000 0.444 119 N N 2.336 121.018 118.700 -0.029 0.000 2.738 119 N HA -0.247 4.471 4.740 -0.037 0.000 0.249 119 N C -0.170 175.400 175.510 0.099 0.000 1.047 119 N CA 0.640 53.708 53.050 0.031 0.000 0.707 119 N CB -0.586 37.924 38.487 0.039 0.000 0.937 119 N HN 0.645 nan 8.380 nan 0.000 0.545 120 A N -0.720 122.131 122.820 0.051 0.000 2.259 120 A HA 0.151 4.449 4.320 -0.037 0.000 0.208 120 A C 0.673 178.450 177.584 0.322 0.000 1.201 120 A CA 0.692 52.774 52.037 0.075 0.000 0.824 120 A CB 0.360 19.323 19.000 -0.061 0.000 0.838 120 A HN 0.327 nan 8.150 nan 0.000 0.485 121 T N 0.150 114.881 114.554 0.296 0.000 2.861 121 T HA 0.687 5.015 4.350 -0.037 0.000 0.287 121 T C -0.445 174.197 174.700 -0.096 0.000 1.003 121 T CA 0.150 62.369 62.100 0.199 0.000 0.977 121 T CB 1.707 70.627 68.868 0.087 0.000 0.996 121 T HN 0.572 nan 8.240 nan 0.000 0.448 122 A N 1.651 124.217 122.820 -0.423 0.000 2.556 122 A HA 0.942 5.240 4.320 -0.037 0.000 0.294 122 A C -0.926 176.455 177.584 -0.339 0.000 1.091 122 A CA -0.958 50.709 52.037 -0.617 0.000 0.704 122 A CB 1.357 19.534 19.000 -1.371 0.000 1.300 122 A HN 1.086 nan 8.150 nan 0.000 0.406 123 A N 1.942 124.621 122.820 -0.234 0.000 2.305 123 A HA 0.658 4.956 4.320 -0.037 0.000 0.322 123 A C 0.097 177.617 177.584 -0.106 0.000 1.187 123 A CA -0.511 51.453 52.037 -0.120 0.000 0.825 123 A CB 0.281 19.234 19.000 -0.078 0.000 1.164 123 A HN 0.792 nan 8.150 nan 0.000 0.498 124 M N 2.043 121.613 119.600 -0.051 0.000 2.219 124 M HA 0.195 4.653 4.480 -0.037 0.000 0.353 124 M C 0.085 176.376 176.300 -0.015 0.000 1.304 124 M CA 0.777 56.065 55.300 -0.021 0.000 1.115 124 M CB 0.207 32.821 32.600 0.023 0.000 1.664 124 M HN 0.720 nan 8.290 nan 0.000 0.459 125 K N 4.133 124.526 120.400 -0.011 0.000 2.637 125 K HA 0.216 4.514 4.320 -0.037 0.000 0.248 125 K C -0.741 175.864 176.600 0.010 0.000 0.971 125 K CA -0.333 55.952 56.287 -0.004 0.000 0.858 125 K CB 0.730 33.223 32.500 -0.011 0.000 1.170 125 K HN 0.728 nan 8.250 nan 0.000 0.443 126 N N 4.752 123.461 118.700 0.014 0.000 2.756 126 N HA -0.166 4.552 4.740 -0.037 0.000 0.248 126 N C -0.767 174.761 175.510 0.029 0.000 1.062 126 N CA 1.293 54.356 53.050 0.022 0.000 0.696 126 N CB -0.676 37.826 38.487 0.024 0.000 0.946 126 N HN 0.869 nan 8.380 nan 0.000 0.548 127 Q N -4.865 114.950 119.800 0.025 0.000 2.416 127 Q HA -0.197 4.121 4.340 -0.037 0.000 0.235 127 Q C -0.323 175.691 176.000 0.024 0.000 0.773 127 Q CA 1.313 57.132 55.803 0.027 0.000 1.286 127 Q CB -2.121 26.626 28.738 0.014 0.000 1.556 127 Q HN 0.511 nan 8.270 nan 0.000 0.650 128 V N -0.301 119.623 119.914 0.017 0.000 2.588 128 V HA 0.844 4.942 4.120 -0.037 0.000 0.304 128 V C -0.110 175.971 176.094 -0.023 0.000 1.042 128 V CA -0.445 61.852 62.300 -0.005 0.000 0.877 128 V CB 2.160 33.992 31.823 0.015 0.000 0.996 128 V HN 0.232 nan 8.190 nan 0.000 0.425 129 A N 4.634 127.426 122.820 -0.047 0.000 2.399 129 A HA 0.659 4.957 4.320 -0.037 0.000 0.327 129 A C -0.129 177.349 177.584 -0.177 0.000 1.367 129 A CA -0.566 51.387 52.037 -0.140 0.000 0.842 129 A CB 0.366 19.275 19.000 -0.151 0.000 1.142 129 A HN 0.803 nan 8.150 nan 0.000 0.495 130 R N 2.338 122.743 120.500 -0.157 0.000 2.254 130 R HA 0.506 4.823 4.340 -0.037 0.000 0.318 130 R C -1.475 174.742 176.300 -0.139 0.000 1.031 130 R CA -0.363 55.707 56.100 -0.051 0.000 0.905 130 R CB 0.414 30.713 30.300 -0.002 0.000 1.050 130 R HN 0.505 nan 8.270 nan 0.000 0.456 131 F N 3.570 123.542 119.950 0.036 0.000 2.424 131 F HA 0.147 4.653 4.527 -0.036 0.000 0.356 131 F C 1.536 177.357 175.800 0.035 0.000 1.110 131 F CA -0.272 57.762 58.000 0.056 0.000 1.161 131 F CB 1.094 40.166 39.000 0.121 0.000 1.115 131 F HN 0.675 nan 8.300 nan 0.000 0.507 132 N N 1.340 120.115 118.700 0.124 0.000 2.058 132 N HA -0.200 4.517 4.740 -0.037 0.000 0.191 132 N C 0.099 175.663 175.510 0.090 0.000 1.037 132 N CA 1.435 54.530 53.050 0.076 0.000 0.848 132 N CB 0.157 38.664 38.487 0.033 0.000 1.021 132 N HN 0.606 nan 8.380 nan 0.000 0.422 133 D N -0.298 120.159 120.400 0.095 0.000 2.978 133 D HA 0.083 4.701 4.640 -0.037 0.000 0.268 133 D C -1.601 174.719 176.300 0.033 0.000 1.252 133 D CA -0.476 53.562 54.000 0.064 0.000 0.771 133 D CB -0.157 40.672 40.800 0.047 0.000 1.361 133 D HN 0.126 nan 8.370 nan 0.000 0.558 134 L N 1.948 123.186 121.223 0.026 0.000 2.462 134 L HA 0.411 4.729 4.340 -0.037 0.000 0.272 134 L C -0.364 176.385 176.870 -0.202 0.000 1.166 134 L CA 0.752 55.514 54.840 -0.130 0.000 0.880 134 L CB 0.101 42.006 42.059 -0.257 0.000 1.142 134 L HN 0.190 nan 8.230 nan 0.000 0.473 135 R N 4.506 124.839 120.500 -0.278 0.000 2.725 135 R HA 0.433 4.751 4.340 -0.037 0.000 0.277 135 R C -1.489 174.603 176.300 -0.347 0.000 0.987 135 R CA -0.682 55.312 56.100 -0.176 0.000 0.901 135 R CB 1.545 31.845 30.300 -0.000 0.000 1.207 135 R HN 0.420 nan 8.270 nan 0.000 0.463 136 F N 1.387 121.351 119.950 0.024 0.000 2.371 136 F HA 0.202 4.707 4.527 -0.036 0.000 0.363 136 F C 1.204 177.035 175.800 0.053 0.000 1.122 136 F CA -0.456 57.558 58.000 0.023 0.000 1.129 136 F CB 1.283 40.330 39.000 0.078 0.000 1.173 136 F HN 0.237 nan 8.300 nan 0.000 0.489 137 V N 2.307 122.299 119.914 0.129 0.000 2.403 137 V HA 0.133 4.231 4.120 -0.037 0.000 0.239 137 V C 1.615 177.781 176.094 0.121 0.000 1.041 137 V CA 0.719 63.074 62.300 0.092 0.000 1.051 137 V CB -0.840 30.997 31.823 0.023 0.000 0.704 137 V HN 0.805 nan 8.190 nan 0.000 0.472 138 G N 0.967 109.825 108.800 0.098 0.000 2.414 138 G HA2 0.266 4.204 3.960 -0.037 0.000 0.236 138 G HA3 0.266 4.204 3.960 -0.037 0.000 0.236 138 G C -0.215 174.889 174.900 0.340 0.000 1.293 138 G CA -0.053 45.127 45.100 0.134 0.000 0.869 138 G HN 0.408 nan 8.290 nan 0.000 0.556 139 R N 0.881 121.571 120.500 0.318 0.000 2.387 139 R HA 0.325 4.642 4.340 -0.037 0.000 0.314 139 R C 1.450 177.828 176.300 0.132 0.000 0.958 139 R CA -0.088 56.156 56.100 0.240 0.000 0.846 139 R CB 1.699 32.062 30.300 0.106 0.000 1.147 139 R HN 0.632 nan 8.270 nan 0.000 0.447 140 S N 1.493 116.986 115.700 -0.345 0.000 2.428 140 S HA 0.115 4.563 4.470 -0.037 0.000 0.230 140 S C 1.073 175.469 174.600 -0.341 0.000 1.014 140 S CA 0.313 58.022 58.200 -0.819 0.000 0.957 140 S CB -0.224 62.158 63.200 -1.363 0.000 0.784 140 S HN 0.960 nan 8.310 nan 0.000 0.499 141 G N 1.416 110.093 108.800 -0.206 0.000 2.757 141 G HA2 -0.193 3.745 3.960 -0.037 0.000 0.638 141 G HA3 -0.193 3.745 3.960 -0.037 0.000 0.638 141 G C 0.177 174.976 174.900 -0.169 0.000 1.344 141 G CA -0.230 44.790 45.100 -0.133 0.000 0.855 141 G HN 0.329 nan 8.290 nan 0.000 0.537 142 R N 0.273 120.694 120.500 -0.132 0.000 2.148 142 R HA 0.080 4.398 4.340 -0.037 0.000 0.223 142 R C 2.852 179.062 176.300 -0.149 0.000 1.088 142 R CA 1.336 57.344 56.100 -0.153 0.000 0.985 142 R CB -0.244 29.991 30.300 -0.109 0.000 0.880 142 R HN 0.751 nan 8.270 nan 0.000 0.451 143 G N 0.929 109.656 108.800 -0.122 0.000 2.511 143 G HA2 -0.087 3.851 3.960 -0.037 0.000 0.217 143 G HA3 -0.087 3.851 3.960 -0.037 0.000 0.217 143 G C 0.389 175.216 174.900 -0.121 0.000 1.133 143 G CA 0.374 45.410 45.100 -0.105 0.000 0.792 143 G HN 0.149 nan 8.290 nan 0.000 0.539 144 K N -0.794 119.504 120.400 -0.169 0.000 2.466 144 K HA 0.620 4.918 4.320 -0.037 0.000 0.260 144 K C -1.309 175.114 176.600 -0.295 0.000 1.011 144 K CA -0.628 55.542 56.287 -0.195 0.000 0.871 144 K CB 2.175 34.571 32.500 -0.173 0.000 1.404 144 K HN -0.000 nan 8.250 nan 0.000 0.450 145 S N 0.312 115.848 115.700 -0.275 0.000 2.568 145 S HA 0.576 5.024 4.470 -0.037 0.000 0.293 145 S C -1.039 173.402 174.600 -0.266 0.000 1.089 145 S CA -0.768 57.249 58.200 -0.306 0.000 0.945 145 S CB 0.727 63.828 63.200 -0.165 0.000 1.077 145 S HN 0.356 nan 8.310 nan 0.000 0.485 146 F N 1.101 121.014 119.950 -0.061 0.000 2.397 146 F HA 0.382 4.887 4.527 -0.037 0.000 0.331 146 F C 1.057 176.840 175.800 -0.027 0.000 1.090 146 F CA -0.637 57.339 58.000 -0.039 0.000 1.065 146 F CB 1.232 40.210 39.000 -0.038 0.000 1.184 146 F HN 0.297 nan 8.300 nan 0.000 0.499 147 T N 3.965 118.659 114.554 0.234 0.000 2.799 147 T HA 0.343 4.671 4.350 -0.037 0.000 0.286 147 T C -0.832 173.944 174.700 0.126 0.000 0.973 147 T CA -0.389 61.795 62.100 0.141 0.000 1.035 147 T CB 1.010 69.940 68.868 0.103 0.000 0.932 147 T HN 0.266 nan 8.240 nan 0.000 0.469 148 L N 4.505 125.801 121.223 0.121 0.000 2.276 148 L HA 0.450 4.768 4.340 -0.037 0.000 0.286 148 L C -0.108 176.806 176.870 0.073 0.000 1.024 148 L CA 0.043 54.927 54.840 0.072 0.000 0.826 148 L CB 0.813 42.892 42.059 0.034 0.000 1.211 148 L HN 0.572 nan 8.230 nan 0.000 0.422 149 T N 6.400 120.967 114.554 0.021 0.000 2.767 149 T HA 0.566 4.894 4.350 -0.037 0.000 0.284 149 T C 0.059 174.746 174.700 -0.021 0.000 0.973 149 T CA -0.129 61.979 62.100 0.013 0.000 0.996 149 T CB 0.670 69.541 68.868 0.005 0.000 0.927 149 T HN 0.383 nan 8.240 nan 0.000 0.456 150 I N 2.886 123.441 120.570 -0.024 0.000 2.359 150 I HA 0.353 4.500 4.170 -0.037 0.000 0.294 150 I C 0.250 176.262 176.117 -0.174 0.000 0.987 150 I CA -0.565 60.697 61.300 -0.064 0.000 1.225 150 I CB 1.503 39.478 38.000 -0.042 0.000 1.366 150 I HN 0.493 nan 8.210 nan 0.000 0.466 151 T N 5.566 119.982 114.554 -0.230 0.000 2.809 151 T HA 0.421 4.749 4.350 -0.037 0.000 0.284 151 T C -0.329 174.023 174.700 -0.580 0.000 0.992 151 T CA -0.468 61.356 62.100 -0.461 0.000 0.957 151 T CB 1.669 70.184 68.868 -0.588 0.000 0.942 151 T HN 0.172 nan 8.240 nan 0.000 0.439 152 V N 4.348 123.918 119.914 -0.573 0.000 2.347 152 V HA 0.356 4.454 4.120 -0.037 0.000 0.280 152 V C -0.364 175.522 176.094 -0.347 0.000 1.021 152 V CA -0.740 61.335 62.300 -0.375 0.000 0.847 152 V CB 0.515 32.118 31.823 -0.366 0.000 0.990 152 V HN 0.898 nan 8.190 nan 0.000 0.444 153 F N 3.919 123.875 119.950 0.009 0.000 2.659 153 F HA 0.190 4.694 4.527 -0.037 0.000 0.360 153 F C 1.552 177.373 175.800 0.034 0.000 1.218 153 F CA -0.389 57.624 58.000 0.021 0.000 1.317 153 F CB -0.131 38.876 39.000 0.012 0.000 1.697 153 F HN 0.585 nan 8.300 nan 0.000 0.637 154 T N -2.523 112.119 114.554 0.147 0.000 2.814 154 T HA 0.194 4.522 4.350 -0.037 0.000 0.284 154 T C 0.035 174.807 174.700 0.119 0.000 0.998 154 T CA -0.931 61.243 62.100 0.124 0.000 0.935 154 T CB 1.091 70.026 68.868 0.112 0.000 1.167 154 T HN 0.179 nan 8.240 nan 0.000 0.545 155 N N 2.446 121.199 118.700 0.090 0.000 2.621 155 N HA 0.388 5.106 4.740 -0.037 0.000 0.237 155 N C -2.312 173.234 175.510 0.060 0.000 0.997 155 N CA -1.652 51.443 53.050 0.076 0.000 0.918 155 N CB 0.012 38.536 38.487 0.062 0.000 1.122 155 N HN 0.599 nan 8.380 nan 0.000 0.510 156 P HA 0.547 nan 4.420 nan 0.000 0.278 156 P C -2.909 174.433 177.300 0.069 0.000 1.258 156 P CA -1.295 61.846 63.100 0.068 0.000 0.811 156 P CB 0.222 31.954 31.700 0.053 0.000 1.063 157 P HA 0.235 nan 4.420 nan 0.000 0.274 157 P C -0.800 176.483 177.300 -0.030 0.000 1.231 157 P CA -0.117 62.979 63.100 -0.006 0.000 0.790 157 P CB 0.506 32.172 31.700 -0.057 0.000 0.951 158 Q N 0.257 120.020 119.800 -0.061 0.000 2.312 158 Q HA 0.548 4.866 4.340 -0.037 0.000 0.263 158 Q C -1.063 174.857 176.000 -0.134 0.000 0.995 158 Q CA -1.031 54.770 55.803 -0.004 0.000 0.853 158 Q CB 1.986 30.842 28.738 0.198 0.000 1.300 158 Q HN 0.149 nan 8.270 nan 0.000 0.448 159 V N 1.351 121.219 119.914 -0.076 0.000 2.417 159 V HA 0.807 4.905 4.120 -0.037 0.000 0.291 159 V C -0.462 175.603 176.094 -0.048 0.000 1.024 159 V CA -0.589 61.649 62.300 -0.103 0.000 0.861 159 V CB 1.219 33.006 31.823 -0.060 0.000 0.985 159 V HN 0.864 nan 8.190 nan 0.000 0.436 160 A N 3.452 126.222 122.820 -0.082 0.000 2.413 160 A HA 0.930 5.228 4.320 -0.037 0.000 0.307 160 A C -0.234 177.368 177.584 0.030 0.000 1.087 160 A CA -0.616 51.420 52.037 -0.001 0.000 0.750 160 A CB 1.906 20.898 19.000 -0.014 0.000 1.296 160 A HN 0.683 nan 8.150 nan 0.000 0.423 161 T N 0.926 115.527 114.554 0.078 0.000 2.829 161 T HA 0.451 4.779 4.350 -0.037 0.000 0.280 161 T C -0.684 174.118 174.700 0.169 0.000 0.999 161 T CA -0.112 62.052 62.100 0.107 0.000 0.983 161 T CB 0.843 69.758 68.868 0.079 0.000 0.968 161 T HN 0.490 nan 8.240 nan 0.000 0.446 162 Y N 3.110 123.464 120.300 0.090 0.000 2.511 162 Y HA 0.076 4.603 4.550 -0.038 0.000 0.332 162 Y C 1.881 177.866 175.900 0.141 0.000 1.177 162 Y CA -0.466 57.722 58.100 0.146 0.000 1.422 162 Y CB 0.406 38.928 38.460 0.102 0.000 1.271 162 Y HN 0.924 nan 8.280 nan 0.000 0.550 163 H N 1.477 120.159 119.070 -0.648 0.000 2.518 163 H HA 0.074 4.608 4.556 -0.037 0.000 0.289 163 H C -0.513 174.631 175.328 -0.307 0.000 1.051 163 H CA 0.944 56.758 56.048 -0.391 0.000 1.280 163 H CB -0.114 29.450 29.762 -0.330 0.000 1.380 163 H HN 0.623 nan 8.280 nan 0.000 0.566 164 N N -0.301 117.948 118.700 -0.751 0.000 2.381 164 N HA 0.544 5.261 4.740 -0.037 0.000 0.294 164 N C -1.184 174.303 175.510 -0.040 0.000 1.216 164 N CA -0.682 52.141 53.050 -0.380 0.000 0.803 164 N CB 1.876 40.124 38.487 -0.398 0.000 1.372 164 N HN 0.295 nan 8.380 nan 0.000 0.500 165 A N 0.785 123.588 122.820 -0.027 0.000 2.286 165 A HA 0.573 4.871 4.320 -0.037 0.000 0.286 165 A C -0.527 177.056 177.584 -0.002 0.000 1.097 165 A CA -0.353 51.693 52.037 0.014 0.000 0.821 165 A CB 0.296 19.286 19.000 -0.018 0.000 1.076 165 A HN 0.689 nan 8.150 nan 0.000 0.490 166 I N 0.471 121.021 120.570 -0.034 0.000 2.465 166 I HA 0.452 4.600 4.170 -0.037 0.000 0.291 166 I C -0.292 175.724 176.117 -0.168 0.000 1.014 166 I CA -0.679 60.545 61.300 -0.127 0.000 1.093 166 I CB 1.458 39.266 38.000 -0.320 0.000 1.267 166 I HN 0.706 nan 8.210 nan 0.000 0.431 167 K N 8.332 128.647 120.400 -0.142 0.000 2.211 167 K HA 0.506 4.804 4.320 -0.037 0.000 0.275 167 K C -1.438 175.138 176.600 -0.041 0.000 1.024 167 K CA -0.554 55.623 56.287 -0.182 0.000 0.887 167 K CB 0.869 33.217 32.500 -0.253 0.000 1.084 167 K HN 0.507 nan 8.250 nan 0.000 0.463 168 I N 4.965 125.474 120.570 -0.101 0.000 2.439 168 I HA 0.178 4.326 4.170 -0.037 0.000 0.283 168 I C 0.027 176.165 176.117 0.034 0.000 1.023 168 I CA -0.463 60.865 61.300 0.047 0.000 1.100 168 I CB 1.083 39.180 38.000 0.162 0.000 1.238 168 I HN 0.787 nan 8.210 nan 0.000 0.445 169 T N 1.628 116.236 114.554 0.089 0.000 2.926 169 T HA 0.427 4.755 4.350 -0.037 0.000 0.289 169 T C 0.918 175.637 174.700 0.031 0.000 1.054 169 T CA -0.583 61.553 62.100 0.059 0.000 1.015 169 T CB 2.516 71.448 68.868 0.107 0.000 1.167 169 T HN 0.174 nan 8.240 nan 0.000 0.526 170 V N 0.517 120.439 119.914 0.014 0.000 2.343 170 V HA -0.105 3.993 4.120 -0.037 0.000 0.247 170 V C 1.544 177.614 176.094 -0.040 0.000 1.051 170 V CA 2.429 64.726 62.300 -0.005 0.000 1.036 170 V CB -0.798 31.023 31.823 -0.003 0.000 0.654 170 V HN 0.942 nan 8.190 nan 0.000 0.451 171 D N -0.775 119.598 120.400 -0.045 0.000 2.277 171 D HA 0.342 4.960 4.640 -0.037 0.000 0.209 171 D C 1.117 177.319 176.300 -0.164 0.000 0.970 171 D CA 1.206 55.154 54.000 -0.086 0.000 0.874 171 D CB 0.284 41.049 40.800 -0.058 0.000 0.982 171 D HN 0.719 nan 8.370 nan 0.000 0.504 172 G N 0.784 109.498 108.800 -0.145 0.000 2.681 172 G HA2 -0.172 3.766 3.960 -0.037 0.000 0.220 172 G HA3 -0.172 3.766 3.960 -0.037 0.000 0.220 172 G C -2.365 172.250 174.900 -0.475 0.000 1.353 172 G CA -0.493 44.366 45.100 -0.402 0.000 0.872 172 G HN 0.112 nan 8.290 nan 0.000 0.557 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.902 63.100 -0.330 0.000 0.800 173 P CB 0.000 31.534 31.700 -0.277 0.000 0.726