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 3mvd_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGER 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.605 176.600 0.008 0.000 0.988 37 K CA 0.000 56.287 56.287 0.000 0.000 0.838 37 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 38 P HA 0.263 nan 4.420 nan 0.000 0.269 38 P C -0.750 176.565 177.300 0.026 0.000 1.217 38 P CA -0.343 62.768 63.100 0.018 0.000 0.783 38 P CB 0.265 31.968 31.700 0.005 0.000 0.898 39 H N 2.687 121.717 119.070 -0.066 0.000 2.541 39 H HA 0.409 4.965 4.556 0.001 0.000 0.316 39 H C -0.541 174.708 175.328 -0.131 0.000 1.043 39 H CA -0.520 55.459 56.048 -0.116 0.000 1.232 39 H CB 0.715 30.392 29.762 -0.142 0.000 1.406 39 H HN 0.339 nan 8.280 nan 0.000 0.469 40 R N 4.274 124.414 120.500 -0.601 0.000 2.621 40 R HA 0.218 4.559 4.340 0.001 0.000 0.292 40 R C -1.025 174.943 176.300 -0.553 0.000 0.969 40 R CA -0.867 54.976 56.100 -0.428 0.000 0.887 40 R CB 1.900 32.099 30.300 -0.167 0.000 1.180 40 R HN 0.457 nan 8.270 nan 0.000 0.450 41 Y N 1.380 121.527 120.300 -0.256 0.000 2.326 41 Y HA 0.196 4.747 4.550 0.001 0.000 0.333 41 Y C 1.005 176.848 175.900 -0.096 0.000 1.240 41 Y CA 0.009 58.018 58.100 -0.151 0.000 1.365 41 Y CB 0.668 39.096 38.460 -0.052 0.000 1.289 41 Y HN 0.223 nan 8.280 nan 0.000 0.548 42 R N 2.671 123.237 120.500 0.109 0.000 2.539 42 R HA 0.217 4.557 4.340 0.001 0.000 0.275 42 R C -2.506 173.826 176.300 0.054 0.000 1.077 42 R CA -1.784 54.346 56.100 0.050 0.000 1.097 42 R CB -0.282 30.040 30.300 0.036 0.000 1.018 42 R HN 0.339 nan 8.270 nan 0.000 0.483 43 P HA -0.057 nan 4.420 nan 0.000 0.260 43 P C 0.591 177.900 177.300 0.014 0.000 1.185 43 P CA 1.118 64.229 63.100 0.019 0.000 0.763 43 P CB 0.586 32.292 31.700 0.011 0.000 0.776 44 G N 2.376 111.180 108.800 0.007 0.000 2.284 44 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 44 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 44 G C 1.293 176.186 174.900 -0.012 0.000 1.009 44 G CA 0.412 45.511 45.100 -0.002 0.000 0.625 44 G HN 0.432 nan 8.290 nan 0.000 0.501 45 T N 1.280 115.830 114.554 -0.006 0.000 2.674 45 T HA -0.057 4.293 4.350 0.001 0.000 0.265 45 T C 2.488 177.121 174.700 -0.112 0.000 1.039 45 T CA 2.181 64.259 62.100 -0.037 0.000 1.150 45 T CB -0.359 68.517 68.868 0.014 0.000 0.864 45 T HN 0.362 nan 8.240 nan 0.000 0.427 46 V N 1.809 121.647 119.914 -0.128 0.000 2.407 46 V HA -0.140 3.980 4.120 0.001 0.000 0.248 46 V C 2.866 178.913 176.094 -0.078 0.000 1.055 46 V CA 1.467 63.677 62.300 -0.150 0.000 1.049 46 V CB -1.326 30.434 31.823 -0.104 0.000 0.662 46 V HN 0.521 nan 8.190 nan 0.000 0.455 47 A N 0.192 122.985 122.820 -0.045 0.000 1.865 47 A HA -0.212 4.108 4.320 0.001 0.000 0.217 47 A C 2.134 179.704 177.584 -0.024 0.000 1.191 47 A CA 2.089 54.111 52.037 -0.025 0.000 0.623 47 A CB -0.655 18.333 19.000 -0.020 0.000 0.826 47 A HN 0.428 nan 8.150 nan 0.000 0.444 48 L N -0.662 120.542 121.223 -0.033 0.000 2.083 48 L HA -0.120 4.220 4.340 0.001 0.000 0.209 48 L C 2.588 179.433 176.870 -0.042 0.000 1.083 48 L CA 2.115 56.937 54.840 -0.030 0.000 0.752 48 L CB -0.632 41.409 42.059 -0.029 0.000 0.899 48 L HN 0.473 nan 8.230 nan 0.000 0.433 49 R N -0.218 120.239 120.500 -0.071 0.000 2.105 49 R HA -0.179 4.161 4.340 0.001 0.000 0.239 49 R C 2.128 178.377 176.300 -0.084 0.000 1.135 49 R CA 1.531 57.574 56.100 -0.094 0.000 0.967 49 R CB -0.062 30.150 30.300 -0.146 0.000 0.861 49 R HN 0.466 nan 8.270 nan 0.000 0.442 50 E N 0.095 120.271 120.200 -0.039 0.000 2.106 50 E HA -0.170 4.180 4.350 0.001 0.000 0.192 50 E C 2.050 178.712 176.600 0.102 0.000 0.984 50 E CA 1.324 57.744 56.400 0.033 0.000 0.806 50 E CB -0.074 29.714 29.700 0.147 0.000 0.750 50 E HN 0.415 nan 8.360 nan 0.000 0.458 51 I N 1.067 121.673 120.570 0.059 0.000 2.127 51 I HA -0.305 3.866 4.170 0.001 0.000 0.241 51 I C 2.525 178.658 176.117 0.026 0.000 1.075 51 I CA 1.319 62.652 61.300 0.055 0.000 1.334 51 I CB -0.361 37.648 38.000 0.014 0.000 1.040 51 I HN 0.045 nan 8.210 nan 0.000 0.405 52 R N 0.269 120.758 120.500 -0.017 0.000 2.105 52 R HA -0.200 4.140 4.340 0.001 0.000 0.239 52 R C 2.433 178.691 176.300 -0.070 0.000 1.135 52 R CA 1.391 57.468 56.100 -0.037 0.000 0.967 52 R CB -0.463 29.809 30.300 -0.047 0.000 0.861 52 R HN 0.398 nan 8.270 nan 0.000 0.442 53 R N 0.442 120.860 120.500 -0.136 0.000 2.070 53 R HA -0.168 4.172 4.340 0.001 0.000 0.232 53 R C 1.713 177.855 176.300 -0.263 0.000 1.138 53 R CA 1.728 57.667 56.100 -0.269 0.000 0.936 53 R CB -0.357 29.653 30.300 -0.485 0.000 0.839 53 R HN 0.250 nan 8.270 nan 0.000 0.429 54 Y N 0.612 120.889 120.300 -0.038 0.000 2.439 54 Y HA -0.028 4.523 4.550 0.001 0.000 0.292 54 Y C 2.376 178.258 175.900 -0.030 0.000 1.130 54 Y CA 0.821 58.899 58.100 -0.036 0.000 1.254 54 Y CB 0.130 38.563 38.460 -0.046 0.000 1.000 54 Y HN 0.246 nan 8.280 nan 0.000 0.554 55 Q N 0.127 119.979 119.800 0.088 0.000 2.311 55 Q HA -0.145 4.196 4.340 0.001 0.000 0.203 55 Q C 2.014 178.026 176.000 0.019 0.000 0.954 55 Q CA 0.877 56.708 55.803 0.047 0.000 0.885 55 Q CB 0.081 28.835 28.738 0.028 0.000 0.963 55 Q HN 0.415 nan 8.270 nan 0.000 0.471 56 K N 0.645 121.042 120.400 -0.004 0.000 2.211 56 K HA -0.011 4.310 4.320 0.001 0.000 0.201 56 K C 0.785 177.378 176.600 -0.012 0.000 1.052 56 K CA 0.579 56.855 56.287 -0.018 0.000 0.973 56 K CB 0.361 32.836 32.500 -0.042 0.000 0.766 56 K HN 0.104 nan 8.250 nan 0.000 0.466 57 S N -0.578 115.117 115.700 -0.008 0.000 2.707 57 S HA 0.152 4.622 4.470 0.001 0.000 0.276 57 S C 0.501 175.120 174.600 0.033 0.000 1.179 57 S CA -0.172 58.032 58.200 0.006 0.000 0.992 57 S CB 1.496 64.695 63.200 -0.002 0.000 1.030 57 S HN 0.259 nan 8.310 nan 0.000 0.554 58 T N -2.732 111.838 114.554 0.028 0.000 3.399 58 T HA 0.237 4.587 4.350 0.001 0.000 0.305 58 T C -0.034 174.679 174.700 0.022 0.000 0.983 58 T CA -0.563 61.552 62.100 0.025 0.000 0.967 58 T CB -0.242 68.634 68.868 0.013 0.000 1.186 58 T HN 0.784 nan 8.240 nan 0.000 0.504 59 E N 1.924 122.145 120.200 0.035 0.000 2.283 59 E HA 0.372 4.722 4.350 0.001 0.000 0.271 59 E C -0.490 176.118 176.600 0.013 0.000 1.031 59 E CA -0.801 55.613 56.400 0.023 0.000 0.868 59 E CB 1.200 30.919 29.700 0.033 0.000 1.094 59 E HN 0.420 nan 8.360 nan 0.000 0.401 60 L N 2.636 123.848 121.223 -0.017 0.000 2.490 60 L HA -0.004 4.337 4.340 0.001 0.000 0.274 60 L C 1.253 178.094 176.870 -0.049 0.000 1.201 60 L CA -0.058 54.750 54.840 -0.053 0.000 0.869 60 L CB 0.190 42.194 42.059 -0.091 0.000 1.123 60 L HN 0.531 nan 8.230 nan 0.000 0.484 61 L N 4.132 125.309 121.223 -0.076 0.000 2.585 61 L HA 0.275 4.615 4.340 0.001 0.000 0.226 61 L C 0.459 177.277 176.870 -0.087 0.000 1.113 61 L CA 0.072 54.853 54.840 -0.099 0.000 0.876 61 L CB 0.041 41.994 42.059 -0.177 0.000 1.072 61 L HN 0.497 nan 8.230 nan 0.000 0.468 62 I N 0.202 120.718 120.570 -0.089 0.000 2.488 62 I HA 0.237 4.408 4.170 0.001 0.000 0.299 62 I C 0.343 176.436 176.117 -0.041 0.000 0.984 62 I CA -0.823 60.441 61.300 -0.059 0.000 1.250 62 I CB 1.084 39.034 38.000 -0.083 0.000 1.389 62 I HN -0.014 nan 8.210 nan 0.000 0.488 63 R N 4.905 125.412 120.500 0.011 0.000 2.401 63 R HA 0.090 4.431 4.340 0.001 0.000 0.299 63 R C 0.968 177.300 176.300 0.053 0.000 1.064 63 R CA -0.246 55.869 56.100 0.025 0.000 1.000 63 R CB 0.529 30.849 30.300 0.034 0.000 0.973 63 R HN 0.537 nan 8.270 nan 0.000 0.438 64 K N 2.743 123.161 120.400 0.031 0.000 1.988 64 K HA -0.198 4.122 4.320 0.001 0.000 0.221 64 K C 2.031 178.690 176.600 0.099 0.000 1.053 64 K CA 1.603 57.920 56.287 0.050 0.000 0.959 64 K CB -0.374 32.142 32.500 0.026 0.000 0.728 64 K HN 0.475 nan 8.250 nan 0.000 0.447 65 L N 0.592 121.853 121.223 0.063 0.000 1.989 65 L HA -0.173 4.168 4.340 0.001 0.000 0.211 65 L C -0.494 176.407 176.870 0.053 0.000 1.071 65 L CA 1.484 56.353 54.840 0.050 0.000 0.749 65 L CB -1.597 40.479 42.059 0.029 0.000 0.890 65 L HN 0.146 nan 8.230 nan 0.000 0.431 66 P HA -0.242 nan 4.420 nan 0.000 0.216 66 P C 1.566 178.903 177.300 0.062 0.000 1.153 66 P CA 1.574 64.704 63.100 0.050 0.000 0.858 66 P CB -0.084 31.652 31.700 0.060 0.000 0.789 67 F N 0.334 120.265 119.950 -0.031 0.000 2.186 67 F HA -0.147 4.381 4.527 0.001 0.000 0.299 67 F C 2.452 178.210 175.800 -0.071 0.000 1.090 67 F CA 1.374 59.350 58.000 -0.039 0.000 1.307 67 F CB -0.513 38.469 39.000 -0.030 0.000 1.019 67 F HN -0.139 nan 8.300 nan 0.000 0.489 68 Q N 0.239 120.077 119.800 0.063 0.000 2.170 68 Q HA -0.185 4.155 4.340 0.001 0.000 0.203 68 Q C 2.249 178.130 176.000 -0.199 0.000 0.976 68 Q CA 1.432 57.187 55.803 -0.081 0.000 0.858 68 Q CB -0.064 28.669 28.738 -0.008 0.000 0.907 68 Q HN 0.424 nan 8.270 nan 0.000 0.433 69 R N -0.140 120.281 120.500 -0.132 0.000 2.090 69 R HA -0.104 4.236 4.340 0.001 0.000 0.228 69 R C 2.379 178.575 176.300 -0.173 0.000 1.110 69 R CA 0.951 56.977 56.100 -0.124 0.000 0.973 69 R CB -0.341 29.919 30.300 -0.065 0.000 0.869 69 R HN 0.246 nan 8.270 nan 0.000 0.440 70 L N 0.992 122.078 121.223 -0.228 0.000 2.042 70 L HA -0.155 4.185 4.340 0.001 0.000 0.210 70 L C 2.071 178.751 176.870 -0.316 0.000 1.076 70 L CA 1.584 56.268 54.840 -0.260 0.000 0.749 70 L CB -0.377 41.492 42.059 -0.317 0.000 0.893 70 L HN -0.109 nan 8.230 nan 0.000 0.432 71 V N 0.094 119.720 119.914 -0.480 0.000 2.255 71 V HA -0.314 3.806 4.120 0.001 0.000 0.247 71 V C 2.741 178.648 176.094 -0.311 0.000 1.051 71 V CA 2.300 64.329 62.300 -0.453 0.000 1.018 71 V CB -0.638 30.818 31.823 -0.611 0.000 0.641 71 V HN 0.480 nan 8.190 nan 0.000 0.445 72 R N -0.245 120.058 120.500 -0.329 0.000 2.081 72 R HA -0.206 4.135 4.340 0.001 0.000 0.235 72 R C 2.373 178.657 176.300 -0.027 0.000 1.131 72 R CA 1.742 57.757 56.100 -0.143 0.000 0.960 72 R CB -0.371 29.862 30.300 -0.111 0.000 0.856 72 R HN 0.694 nan 8.270 nan 0.000 0.436 73 E N 1.355 121.513 120.200 -0.071 0.000 2.031 73 E HA -0.202 4.149 4.350 0.001 0.000 0.193 73 E C 1.956 178.534 176.600 -0.036 0.000 0.994 73 E CA 1.234 57.604 56.400 -0.050 0.000 0.800 73 E CB -0.065 29.595 29.700 -0.068 0.000 0.752 73 E HN 0.291 nan 8.360 nan 0.000 0.447 74 I N 1.012 121.563 120.570 -0.032 0.000 2.335 74 I HA -0.248 3.922 4.170 0.001 0.000 0.251 74 I C 2.497 178.692 176.117 0.129 0.000 1.129 74 I CA 0.975 62.288 61.300 0.022 0.000 1.402 74 I CB -0.304 37.728 38.000 0.053 0.000 1.069 74 I HN 0.226 nan 8.210 nan 0.000 0.424 75 A N -0.074 122.873 122.820 0.210 0.000 2.066 75 A HA -0.189 4.132 4.320 0.001 0.000 0.218 75 A C 2.193 179.917 177.584 0.233 0.000 1.157 75 A CA 0.967 53.250 52.037 0.410 0.000 0.670 75 A CB -0.410 18.868 19.000 0.464 0.000 0.804 75 A HN 0.450 nan 8.150 nan 0.000 0.453 76 Q N -0.099 119.740 119.800 0.066 0.000 2.135 76 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 76 Q C 0.648 176.586 176.000 -0.102 0.000 0.981 76 Q CA 1.539 57.340 55.803 -0.002 0.000 0.856 76 Q CB -0.242 28.480 28.738 -0.027 0.000 0.902 76 Q HN 0.591 nan 8.270 nan 0.000 0.425 77 D N -0.893 119.324 120.400 -0.305 0.000 2.363 77 D HA -0.041 4.600 4.640 0.001 0.000 0.226 77 D C 0.611 176.564 176.300 -0.579 0.000 1.020 77 D CA 0.743 54.452 54.000 -0.484 0.000 0.892 77 D CB 0.017 40.428 40.800 -0.648 0.000 0.900 77 D HN 0.271 nan 8.370 nan 0.000 0.531 78 F N -0.124 119.830 119.950 0.007 0.000 2.577 78 F HA 0.295 4.823 4.527 0.001 0.000 0.276 78 F C 1.047 176.845 175.800 -0.003 0.000 1.032 78 F CA -0.335 57.666 58.000 0.002 0.000 1.297 78 F CB 0.747 39.751 39.000 0.007 0.000 1.061 78 F HN -0.338 nan 8.300 nan 0.000 0.680 79 K N 0.169 120.673 120.400 0.174 0.000 2.543 79 K HA 0.264 4.585 4.320 0.001 0.000 0.255 79 K C -0.955 175.679 176.600 0.057 0.000 0.934 79 K CA -0.487 55.853 56.287 0.088 0.000 0.810 79 K CB 2.077 34.617 32.500 0.067 0.000 1.315 79 K HN -0.106 nan 8.250 nan 0.000 0.433 80 T N 1.924 116.496 114.554 0.030 0.000 2.869 80 T HA 0.128 4.478 4.350 0.001 0.000 0.295 80 T C -0.530 174.183 174.700 0.022 0.000 0.987 80 T CA 0.446 62.560 62.100 0.022 0.000 1.109 80 T CB 0.160 69.034 68.868 0.010 0.000 0.932 80 T HN 0.719 nan 8.240 nan 0.000 0.518 81 D N 2.333 122.751 120.400 0.030 0.000 2.746 81 D HA -0.144 4.497 4.640 0.001 0.000 0.241 81 D C -0.366 175.949 176.300 0.024 0.000 1.140 81 D CA 0.468 54.486 54.000 0.030 0.000 0.707 81 D CB -1.072 39.738 40.800 0.017 0.000 1.034 81 D HN 0.541 nan 8.370 nan 0.000 0.423 82 L N 0.374 121.624 121.223 0.044 0.000 2.350 82 L HA 0.352 4.693 4.340 0.001 0.000 0.275 82 L C 1.266 178.144 176.870 0.014 0.000 1.099 82 L CA -0.240 54.591 54.840 -0.014 0.000 0.808 82 L CB 0.962 43.005 42.059 -0.028 0.000 1.149 82 L HN -0.108 nan 8.230 nan 0.000 0.442 83 R N 1.999 122.442 120.500 -0.094 0.000 2.604 83 R HA 0.594 4.935 4.340 0.001 0.000 0.287 83 R C -1.466 174.730 176.300 -0.174 0.000 0.970 83 R CA -0.512 55.578 56.100 -0.016 0.000 0.946 83 R CB 1.683 31.979 30.300 -0.007 0.000 1.127 83 R HN 0.271 nan 8.270 nan 0.000 0.473 84 F N 0.827 120.786 119.950 0.015 0.000 2.507 84 F HA 0.289 4.816 4.527 0.001 0.000 0.325 84 F C 0.332 176.143 175.800 0.019 0.000 1.116 84 F CA -0.707 57.303 58.000 0.017 0.000 0.930 84 F CB 2.030 41.043 39.000 0.022 0.000 1.146 84 F HN 0.236 nan 8.300 nan 0.000 0.447 85 Q N 1.200 121.096 119.800 0.159 0.000 2.364 85 Q HA 0.080 4.421 4.340 0.001 0.000 0.267 85 Q C 1.298 177.385 176.000 0.146 0.000 0.999 85 Q CA 0.335 56.207 55.803 0.115 0.000 0.886 85 Q CB 1.159 29.939 28.738 0.071 0.000 1.243 85 Q HN 0.915 nan 8.270 nan 0.000 0.415 86 S N 0.684 116.445 115.700 0.102 0.000 2.374 86 S HA -0.236 4.234 4.470 0.001 0.000 0.227 86 S C 1.840 176.491 174.600 0.084 0.000 1.037 86 S CA 1.734 59.986 58.200 0.087 0.000 1.024 86 S CB -0.405 62.831 63.200 0.059 0.000 0.861 86 S HN 0.715 nan 8.310 nan 0.000 0.456 87 S N 2.619 118.364 115.700 0.074 0.000 2.423 87 S HA 0.194 4.665 4.470 0.001 0.000 0.231 87 S C 2.075 176.725 174.600 0.084 0.000 1.014 87 S CA 0.687 58.926 58.200 0.064 0.000 0.965 87 S CB -0.884 62.344 63.200 0.047 0.000 0.785 87 S HN 0.814 nan 8.310 nan 0.000 0.495 88 A N 1.630 124.522 122.820 0.119 0.000 1.933 88 A HA 0.078 4.398 4.320 0.001 0.000 0.218 88 A C 2.357 180.051 177.584 0.183 0.000 1.175 88 A CA 1.575 53.709 52.037 0.162 0.000 0.628 88 A CB -0.981 18.153 19.000 0.223 0.000 0.814 88 A HN 0.445 nan 8.150 nan 0.000 0.444 89 V N -0.236 119.778 119.914 0.167 0.000 2.453 89 V HA -0.230 3.891 4.120 0.001 0.000 0.247 89 V C 2.615 178.795 176.094 0.144 0.000 1.048 89 V CA 1.727 64.102 62.300 0.125 0.000 1.049 89 V CB -0.664 31.195 31.823 0.060 0.000 0.672 89 V HN 0.471 nan 8.190 nan 0.000 0.457 90 M N 0.178 119.831 119.600 0.088 0.000 2.132 90 M HA -0.049 4.431 4.480 0.001 0.000 0.263 90 M C 2.461 178.779 176.300 0.029 0.000 1.065 90 M CA 2.086 57.408 55.300 0.037 0.000 1.122 90 M CB -1.462 31.153 32.600 0.025 0.000 1.365 90 M HN 0.392 nan 8.290 nan 0.000 0.411 91 A N 0.220 123.073 122.820 0.056 0.000 1.940 91 A HA -0.138 4.183 4.320 0.001 0.000 0.219 91 A C 2.328 179.950 177.584 0.064 0.000 1.176 91 A CA 1.326 53.393 52.037 0.050 0.000 0.631 91 A CB -0.902 18.132 19.000 0.057 0.000 0.814 91 A HN 0.466 nan 8.150 nan 0.000 0.446 92 L N -1.281 120.012 121.223 0.115 0.000 2.056 92 L HA -0.208 4.133 4.340 0.001 0.000 0.207 92 L C 2.895 179.865 176.870 0.168 0.000 1.078 92 L CA 1.745 56.691 54.840 0.177 0.000 0.749 92 L CB -0.433 41.779 42.059 0.254 0.000 0.901 92 L HN 0.569 nan 8.230 nan 0.000 0.433 93 Q N -0.219 119.581 119.800 -0.000 0.000 2.079 93 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 93 Q C 2.108 177.962 176.000 -0.244 0.000 0.974 93 Q CA 1.229 56.722 55.803 -0.517 0.000 0.840 93 Q CB 0.191 28.448 28.738 -0.802 0.000 0.898 93 Q HN 0.373 nan 8.270 nan 0.000 0.430 94 E N 0.249 120.382 120.200 -0.111 0.000 2.058 94 E HA -0.203 4.147 4.350 0.001 0.000 0.194 94 E C 1.862 178.457 176.600 -0.007 0.000 0.997 94 E CA 1.296 57.664 56.400 -0.052 0.000 0.801 94 E CB -0.293 29.394 29.700 -0.021 0.000 0.746 94 E HN 0.473 nan 8.360 nan 0.000 0.450 95 A N 0.844 123.677 122.820 0.021 0.000 1.930 95 A HA -0.120 4.200 4.320 0.001 0.000 0.217 95 A C 2.494 180.133 177.584 0.091 0.000 1.175 95 A CA 1.668 53.738 52.037 0.054 0.000 0.627 95 A CB -0.362 18.666 19.000 0.048 0.000 0.815 95 A HN 0.157 nan 8.150 nan 0.000 0.443 96 S N -0.265 115.487 115.700 0.086 0.000 2.355 96 S HA -0.133 4.338 4.470 0.001 0.000 0.222 96 S C 1.871 176.564 174.600 0.154 0.000 1.031 96 S CA 1.403 59.691 58.200 0.146 0.000 0.993 96 S CB -0.277 63.052 63.200 0.215 0.000 0.859 96 S HN 0.698 nan 8.310 nan 0.000 0.453 97 E N 1.344 121.571 120.200 0.045 0.000 2.072 97 E HA -0.058 4.292 4.350 0.001 0.000 0.191 97 E C 2.379 179.020 176.600 0.069 0.000 0.985 97 E CA 0.926 57.349 56.400 0.038 0.000 0.801 97 E CB -0.255 29.421 29.700 -0.040 0.000 0.750 97 E HN 0.485 nan 8.360 nan 0.000 0.452 98 A N 1.056 123.916 122.820 0.066 0.000 1.940 98 A HA -0.226 4.095 4.320 0.001 0.000 0.219 98 A C 2.042 179.681 177.584 0.091 0.000 1.176 98 A CA 1.458 53.535 52.037 0.067 0.000 0.631 98 A CB -0.736 18.299 19.000 0.060 0.000 0.814 98 A HN 0.419 nan 8.150 nan 0.000 0.446 99 Y N 0.355 120.664 120.300 0.014 0.000 2.133 99 Y HA -0.120 4.430 4.550 0.000 0.000 0.287 99 Y C 1.945 177.843 175.900 -0.002 0.000 1.134 99 Y CA 1.860 59.964 58.100 0.006 0.000 1.133 99 Y CB -0.334 38.130 38.460 0.007 0.000 0.987 99 Y HN 0.193 nan 8.280 nan 0.000 0.502 100 L N -0.994 120.223 121.223 -0.010 0.000 2.046 100 L HA -0.210 4.130 4.340 0.001 0.000 0.208 100 L C 2.421 179.291 176.870 0.000 0.000 1.077 100 L CA 1.129 55.906 54.840 -0.106 0.000 0.747 100 L CB -0.800 41.344 42.059 0.141 0.000 0.896 100 L HN 0.146 nan 8.230 nan 0.000 0.432 101 V N 0.243 120.221 119.914 0.107 0.000 2.287 101 V HA -0.346 3.774 4.120 0.001 0.000 0.248 101 V C 2.764 178.903 176.094 0.074 0.000 1.053 101 V CA 2.024 64.414 62.300 0.150 0.000 1.027 101 V CB -0.851 31.014 31.823 0.071 0.000 0.646 101 V HN 0.508 nan 8.190 nan 0.000 0.447 102 A N -0.446 122.356 122.820 -0.031 0.000 1.902 102 A HA -0.196 4.125 4.320 0.001 0.000 0.217 102 A C 2.147 179.650 177.584 -0.135 0.000 1.181 102 A CA 2.029 54.026 52.037 -0.067 0.000 0.623 102 A CB -0.601 18.353 19.000 -0.077 0.000 0.818 102 A HN 0.464 nan 8.150 nan 0.000 0.443 103 L N -1.265 119.776 121.223 -0.303 0.000 2.079 103 L HA -0.085 4.256 4.340 0.001 0.000 0.210 103 L C 2.130 178.828 176.870 -0.287 0.000 1.081 103 L CA 1.826 56.425 54.840 -0.402 0.000 0.752 103 L CB -0.784 40.860 42.059 -0.691 0.000 0.896 103 L HN 0.402 nan 8.230 nan 0.000 0.433 104 F N 0.028 119.901 119.950 -0.127 0.000 2.234 104 F HA -0.158 4.369 4.527 0.001 0.000 0.299 104 F C 2.354 178.119 175.800 -0.059 0.000 1.087 104 F CA 1.283 59.236 58.000 -0.078 0.000 1.340 104 F CB -0.204 38.756 39.000 -0.066 0.000 1.031 104 F HN 0.186 nan 8.300 nan 0.000 0.500 105 E N 0.184 120.450 120.200 0.110 0.000 2.085 105 E HA -0.224 4.127 4.350 0.001 0.000 0.194 105 E C 1.565 178.178 176.600 0.022 0.000 0.994 105 E CA 1.559 57.990 56.400 0.053 0.000 0.801 105 E CB -0.208 29.506 29.700 0.024 0.000 0.743 105 E HN 0.385 nan 8.360 nan 0.000 0.453 106 D N -0.089 120.301 120.400 -0.016 0.000 2.123 106 D HA -0.074 4.566 4.640 0.001 0.000 0.200 106 D C 1.956 178.243 176.300 -0.023 0.000 0.976 106 D CA 1.102 55.082 54.000 -0.033 0.000 0.831 106 D CB -0.486 40.273 40.800 -0.068 0.000 0.974 106 D HN 0.046 nan 8.370 nan 0.000 0.469 107 T N 0.779 115.317 114.554 -0.026 0.000 2.759 107 T HA -0.175 4.175 4.350 0.001 0.000 0.269 107 T C 1.715 176.444 174.700 0.048 0.000 1.042 107 T CA 1.275 63.375 62.100 -0.000 0.000 1.140 107 T CB -0.252 68.616 68.868 -0.000 0.000 0.864 107 T HN 0.062 nan 8.240 nan 0.000 0.455 108 N N 1.009 119.751 118.700 0.070 0.000 2.084 108 N HA 0.021 4.761 4.740 0.001 0.000 0.190 108 N C 1.710 177.250 175.510 0.049 0.000 1.030 108 N CA 1.022 54.111 53.050 0.066 0.000 0.849 108 N CB -0.468 38.057 38.487 0.064 0.000 1.012 108 N HN 0.342 nan 8.380 nan 0.000 0.423 109 L N -0.494 120.751 121.223 0.037 0.000 2.131 109 L HA -0.183 4.158 4.340 0.001 0.000 0.210 109 L C 2.326 179.231 176.870 0.059 0.000 1.092 109 L CA 0.690 55.553 54.840 0.039 0.000 0.759 109 L CB -0.456 41.612 42.059 0.016 0.000 0.903 109 L HN 0.317 nan 8.230 nan 0.000 0.435 110 C N -0.390 118.933 119.300 0.039 0.000 2.476 110 C HA -0.058 4.403 4.460 0.001 0.000 0.278 110 C C 3.161 178.209 174.990 0.096 0.000 1.274 110 C CA 0.590 59.639 59.018 0.052 0.000 1.713 110 C CB -0.897 26.849 27.740 0.011 0.000 2.039 110 C HN 0.613 nan 8.230 nan 0.000 0.484 111 A N 0.815 123.676 122.820 0.068 0.000 1.865 111 A HA -0.165 4.155 4.320 0.001 0.000 0.217 111 A C 2.007 179.629 177.584 0.063 0.000 1.191 111 A CA 1.813 53.886 52.037 0.061 0.000 0.623 111 A CB -0.698 18.333 19.000 0.051 0.000 0.826 111 A HN 0.597 nan 8.150 nan 0.000 0.444 112 I N -1.318 119.291 120.570 0.066 0.000 2.264 112 I HA -0.292 3.878 4.170 0.001 0.000 0.248 112 I C 2.476 178.633 176.117 0.067 0.000 1.111 112 I CA 1.883 63.215 61.300 0.055 0.000 1.382 112 I CB -0.518 37.513 38.000 0.052 0.000 1.060 112 I HN 0.583 nan 8.210 nan 0.000 0.418 113 H N 1.273 120.347 119.070 0.006 0.000 2.422 113 H HA -0.071 4.486 4.556 0.000 0.000 0.298 113 H C 1.844 177.175 175.328 0.004 0.000 1.098 113 H CA 1.529 57.580 56.048 0.005 0.000 1.315 113 H CB 0.118 29.882 29.762 0.003 0.000 1.382 113 H HN 0.308 nan 8.280 nan 0.000 0.523 114 A N 0.251 123.087 122.820 0.027 0.000 2.411 114 A HA 0.164 4.484 4.320 0.001 0.000 0.251 114 A C 0.329 177.891 177.584 -0.035 0.000 1.317 114 A CA 0.102 52.126 52.037 -0.022 0.000 0.904 114 A CB -0.438 18.586 19.000 0.040 0.000 0.993 114 A HN 0.532 nan 8.150 nan 0.000 0.504 115 K N -0.579 119.793 120.400 -0.047 0.000 3.150 115 K HA -0.189 4.131 4.320 0.001 0.000 0.267 115 K C -0.280 176.314 176.600 -0.010 0.000 1.028 115 K CA 0.919 57.187 56.287 -0.032 0.000 0.753 115 K CB -1.254 31.220 32.500 -0.043 0.000 1.288 115 K HN 0.693 nan 8.250 nan 0.000 0.473 116 R N -0.562 119.941 120.500 0.004 0.000 2.867 116 R HA 0.438 4.778 4.340 0.001 0.000 0.268 116 R C 0.910 177.220 176.300 0.016 0.000 1.014 116 R CA -0.376 55.731 56.100 0.011 0.000 0.946 116 R CB 1.611 31.921 30.300 0.017 0.000 1.208 116 R HN 0.064 nan 8.270 nan 0.000 0.477 117 V N -3.205 116.718 119.914 0.015 0.000 3.432 117 V HA 0.281 4.401 4.120 0.001 0.000 0.298 117 V C 0.006 176.110 176.094 0.017 0.000 1.464 117 V CA 0.004 62.313 62.300 0.015 0.000 1.046 117 V CB 1.159 32.988 31.823 0.009 0.000 0.887 117 V HN 0.559 nan 8.190 nan 0.000 0.441 118 T N 4.756 119.322 114.554 0.020 0.000 2.756 118 T HA 0.641 4.991 4.350 0.001 0.000 0.290 118 T C 0.049 174.769 174.700 0.033 0.000 0.985 118 T CA -0.154 61.959 62.100 0.022 0.000 0.955 118 T CB 1.354 70.232 68.868 0.018 0.000 0.930 118 T HN 0.550 nan 8.240 nan 0.000 0.451 119 I N 1.776 122.373 120.570 0.045 0.000 2.648 119 I HA 0.486 4.656 4.170 0.001 0.000 0.284 119 I C -0.208 175.945 176.117 0.061 0.000 1.153 119 I CA -0.175 61.164 61.300 0.066 0.000 1.426 119 I CB 0.295 38.361 38.000 0.111 0.000 1.381 119 I HN 0.480 nan 8.210 nan 0.000 0.571 120 M N 5.463 125.094 119.600 0.053 0.000 2.690 120 M HA 0.417 4.898 4.480 0.001 0.000 0.302 120 M C -1.937 174.385 176.300 0.037 0.000 1.234 120 M CA -1.582 53.743 55.300 0.043 0.000 0.853 120 M CB 1.880 34.499 32.600 0.032 0.000 1.748 120 M HN 0.247 nan 8.290 nan 0.000 0.469 121 P HA -0.228 nan 4.420 nan 0.000 0.216 121 P C 0.774 178.081 177.300 0.011 0.000 1.154 121 P CA 1.651 64.763 63.100 0.020 0.000 0.865 121 P CB -0.168 31.544 31.700 0.019 0.000 0.789 122 K N -1.078 119.330 120.400 0.014 0.000 2.283 122 K HA -0.126 4.194 4.320 0.001 0.000 0.202 122 K C 1.173 177.778 176.600 0.008 0.000 1.048 122 K CA 1.436 57.730 56.287 0.011 0.000 0.948 122 K CB -0.636 31.873 32.500 0.015 0.000 0.742 122 K HN 0.083 nan 8.250 nan 0.000 0.458 123 D N 1.690 122.098 120.400 0.013 0.000 2.123 123 D HA -0.035 4.605 4.640 0.001 0.000 0.200 123 D C 2.083 178.374 176.300 -0.016 0.000 0.976 123 D CA 0.978 54.984 54.000 0.009 0.000 0.831 123 D CB -0.090 40.727 40.800 0.027 0.000 0.974 123 D HN 0.265 nan 8.370 nan 0.000 0.469 124 I N 0.984 121.537 120.570 -0.027 0.000 2.286 124 I HA -0.277 3.893 4.170 0.001 0.000 0.248 124 I C 2.360 178.445 176.117 -0.054 0.000 1.115 124 I CA 1.075 62.333 61.300 -0.071 0.000 1.392 124 I CB -0.255 37.691 38.000 -0.090 0.000 1.065 124 I HN -0.020 nan 8.210 nan 0.000 0.418 125 Q N 0.284 120.067 119.800 -0.029 0.000 2.079 125 Q HA -0.222 4.119 4.340 0.001 0.000 0.200 125 Q C 2.271 178.259 176.000 -0.020 0.000 0.974 125 Q CA 1.355 57.147 55.803 -0.019 0.000 0.840 125 Q CB -0.259 28.474 28.738 -0.008 0.000 0.898 125 Q HN 0.374 nan 8.270 nan 0.000 0.430 126 L N 0.838 122.050 121.223 -0.019 0.000 2.017 126 L HA -0.117 4.223 4.340 0.001 0.000 0.208 126 L C 2.185 179.034 176.870 -0.035 0.000 1.073 126 L CA 2.161 56.987 54.840 -0.023 0.000 0.745 126 L CB -0.956 41.091 42.059 -0.020 0.000 0.894 126 L HN 0.136 nan 8.230 nan 0.000 0.432 127 A N -0.135 122.658 122.820 -0.044 0.000 1.883 127 A HA -0.253 4.067 4.320 0.001 0.000 0.217 127 A C 2.418 179.972 177.584 -0.049 0.000 1.186 127 A CA 2.102 54.105 52.037 -0.056 0.000 0.624 127 A CB -0.624 18.330 19.000 -0.077 0.000 0.822 127 A HN 0.553 nan 8.150 nan 0.000 0.444 128 R N -1.190 119.284 120.500 -0.043 0.000 2.092 128 R HA -0.129 4.211 4.340 0.001 0.000 0.231 128 R C 2.427 178.723 176.300 -0.008 0.000 1.119 128 R CA 1.464 57.553 56.100 -0.019 0.000 0.970 128 R CB -0.291 30.005 30.300 -0.006 0.000 0.864 128 R HN 0.529 nan 8.270 nan 0.000 0.440 129 R N 1.598 122.090 120.500 -0.013 0.000 2.073 129 R HA -0.081 4.259 4.340 0.001 0.000 0.234 129 R C 1.960 178.252 176.300 -0.012 0.000 1.134 129 R CA 1.542 57.636 56.100 -0.010 0.000 0.952 129 R CB -0.612 29.682 30.300 -0.011 0.000 0.850 129 R HN 0.076 nan 8.270 nan 0.000 0.433 130 I N 1.046 121.603 120.570 -0.021 0.000 2.208 130 I HA -0.238 3.932 4.170 0.001 0.000 0.245 130 I C 2.298 178.404 176.117 -0.017 0.000 1.097 130 I CA 1.533 62.818 61.300 -0.025 0.000 1.363 130 I CB -0.987 36.990 38.000 -0.039 0.000 1.051 130 I HN 0.279 nan 8.210 nan 0.000 0.413 131 R N 0.292 120.783 120.500 -0.014 0.000 2.081 131 R HA -0.073 4.268 4.340 0.001 0.000 0.235 131 R C 1.492 177.796 176.300 0.005 0.000 1.131 131 R CA 1.308 57.406 56.100 -0.003 0.000 0.960 131 R CB -0.254 30.048 30.300 0.004 0.000 0.856 131 R HN 0.551 nan 8.270 nan 0.000 0.436 132 G N 0.056 108.859 108.800 0.006 0.000 2.151 132 G HA2 -0.161 3.799 3.960 0.001 0.000 0.140 132 G HA3 -0.161 3.799 3.960 0.001 0.000 0.140 132 G C 0.242 175.150 174.900 0.013 0.000 1.020 132 G CA -0.047 45.058 45.100 0.008 0.000 0.688 132 G HN 0.360 nan 8.290 nan 0.000 0.500 133 E N -0.357 119.855 120.200 0.020 0.000 2.474 133 E HA 0.346 4.697 4.350 0.001 0.000 0.194 133 E C 1.628 178.239 176.600 0.017 0.000 1.041 133 E CA 0.839 57.254 56.400 0.026 0.000 0.874 133 E CB 0.236 29.967 29.700 0.052 0.000 0.914 133 E HN 0.815 nan 8.360 nan 0.000 0.498 134 R N 0.000 120.506 120.500 0.011 0.000 2.786 134 R HA 0.000 4.341 4.340 0.001 0.000 0.208 134 R CA 0.000 56.104 56.100 0.007 0.000 0.921 134 R CB 0.000 30.303 30.300 0.004 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535