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 3lja_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 0.000 176.595 176.600 -0.009 0.000 0.988 37 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 37 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 38 P HA 0.183 nan 4.420 nan 0.000 0.274 38 P C -0.477 176.818 177.300 -0.007 0.000 1.231 38 P CA -0.326 62.776 63.100 0.002 0.000 0.790 38 P CB 0.461 32.160 31.700 -0.002 0.000 0.951 39 H N 3.093 122.109 119.070 -0.090 0.000 2.722 39 H HA 0.290 4.845 4.556 -0.001 0.000 0.328 39 H C -0.326 174.892 175.328 -0.184 0.000 1.067 39 H CA 0.177 56.135 56.048 -0.150 0.000 1.447 39 H CB 0.628 30.281 29.762 -0.183 0.000 1.469 39 H HN 0.338 nan 8.280 nan 0.000 0.544 40 R N 4.043 124.049 120.500 -0.824 0.000 2.698 40 R HA 0.215 4.555 4.340 -0.001 0.000 0.275 40 R C -1.296 174.610 176.300 -0.657 0.000 1.001 40 R CA -0.782 54.989 56.100 -0.548 0.000 0.896 40 R CB 1.943 32.101 30.300 -0.237 0.000 1.218 40 R HN 0.553 nan 8.270 nan 0.000 0.462 41 Y N 1.665 121.844 120.300 -0.202 0.000 2.334 41 Y HA 0.321 4.870 4.550 -0.001 0.000 0.328 41 Y C 0.742 176.599 175.900 -0.072 0.000 1.130 41 Y CA -0.892 57.142 58.100 -0.110 0.000 1.163 41 Y CB 1.043 39.493 38.460 -0.016 0.000 1.207 41 Y HN 0.159 nan 8.280 nan 0.000 0.471 42 R N 2.954 123.533 120.500 0.133 0.000 2.679 42 R HA 0.095 4.434 4.340 -0.001 0.000 0.268 42 R C -2.599 173.734 176.300 0.056 0.000 1.044 42 R CA -1.616 54.520 56.100 0.059 0.000 1.105 42 R CB -0.342 29.985 30.300 0.045 0.000 0.989 42 R HN 0.378 nan 8.270 nan 0.000 0.447 43 P HA 0.008 nan 4.420 nan 0.000 0.263 43 P C 0.690 177.998 177.300 0.013 0.000 1.195 43 P CA 0.919 64.031 63.100 0.021 0.000 0.762 43 P CB 0.467 32.174 31.700 0.011 0.000 0.799 44 G N 2.127 110.931 108.800 0.005 0.000 2.195 44 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.224 44 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.224 44 G C 1.165 176.052 174.900 -0.020 0.000 0.990 44 G CA 0.446 45.542 45.100 -0.007 0.000 0.639 44 G HN 0.456 nan 8.290 nan 0.000 0.514 45 T N 0.749 115.289 114.554 -0.023 0.000 2.851 45 T HA 0.038 4.388 4.350 -0.001 0.000 0.262 45 T C 2.537 177.158 174.700 -0.133 0.000 1.043 45 T CA 1.904 63.961 62.100 -0.071 0.000 1.140 45 T CB -0.100 68.731 68.868 -0.062 0.000 0.872 45 T HN 0.407 nan 8.240 nan 0.000 0.446 46 V N 1.714 121.559 119.914 -0.115 0.000 2.548 46 V HA 0.006 4.125 4.120 -0.001 0.000 0.249 46 V C 2.852 178.910 176.094 -0.060 0.000 1.055 46 V CA 1.128 63.358 62.300 -0.117 0.000 1.065 46 V CB -1.348 30.438 31.823 -0.061 0.000 0.681 46 V HN 0.459 nan 8.190 nan 0.000 0.462 47 A N 0.729 123.527 122.820 -0.037 0.000 1.851 47 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 47 A C 2.142 179.712 177.584 -0.023 0.000 1.195 47 A CA 1.947 53.971 52.037 -0.021 0.000 0.622 47 A CB -0.704 18.283 19.000 -0.021 0.000 0.831 47 A HN 0.382 nan 8.150 nan 0.000 0.444 48 L N -0.334 120.867 121.223 -0.036 0.000 2.043 48 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 48 L C 2.548 179.390 176.870 -0.047 0.000 1.075 48 L CA 2.295 57.113 54.840 -0.037 0.000 0.752 48 L CB -1.155 40.879 42.059 -0.041 0.000 0.891 48 L HN 0.540 nan 8.230 nan 0.000 0.432 49 R N -0.366 120.089 120.500 -0.075 0.000 2.105 49 R HA -0.182 4.157 4.340 -0.001 0.000 0.239 49 R C 2.123 178.374 176.300 -0.083 0.000 1.135 49 R CA 1.603 57.645 56.100 -0.095 0.000 0.967 49 R CB 0.006 30.221 30.300 -0.141 0.000 0.861 49 R HN 0.490 nan 8.270 nan 0.000 0.442 50 E N -0.075 120.103 120.200 -0.038 0.000 2.076 50 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 50 E C 2.021 178.672 176.600 0.086 0.000 0.979 50 E CA 1.174 57.585 56.400 0.018 0.000 0.807 50 E CB -0.041 29.751 29.700 0.154 0.000 0.761 50 E HN 0.362 nan 8.360 nan 0.000 0.454 51 I N 1.169 121.777 120.570 0.062 0.000 2.194 51 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 51 I C 2.492 178.626 176.117 0.027 0.000 1.093 51 I CA 1.306 62.641 61.300 0.058 0.000 1.355 51 I CB -0.267 37.744 38.000 0.018 0.000 1.046 51 I HN 0.062 nan 8.210 nan 0.000 0.413 52 R N 0.110 120.599 120.500 -0.018 0.000 2.092 52 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 52 R C 2.437 178.694 176.300 -0.072 0.000 1.119 52 R CA 1.084 57.161 56.100 -0.038 0.000 0.970 52 R CB -0.352 29.919 30.300 -0.048 0.000 0.864 52 R HN 0.360 nan 8.270 nan 0.000 0.440 53 R N 0.274 120.687 120.500 -0.144 0.000 2.066 53 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 53 R C 1.596 177.730 176.300 -0.276 0.000 1.131 53 R CA 1.625 57.562 56.100 -0.271 0.000 0.955 53 R CB -0.256 29.767 30.300 -0.461 0.000 0.851 53 R HN 0.245 nan 8.270 nan 0.000 0.432 54 Y N 0.346 120.631 120.300 -0.026 0.000 2.516 54 Y HA 0.009 4.559 4.550 -0.001 0.000 0.291 54 Y C 2.057 177.948 175.900 -0.016 0.000 1.131 54 Y CA 0.596 58.683 58.100 -0.022 0.000 1.281 54 Y CB 0.277 38.721 38.460 -0.026 0.000 1.013 54 Y HN 0.198 nan 8.280 nan 0.000 0.554 55 Q N -0.235 119.620 119.800 0.092 0.000 2.451 55 Q HA -0.079 4.260 4.340 -0.001 0.000 0.206 55 Q C 1.676 177.692 176.000 0.027 0.000 0.947 55 Q CA 0.558 56.394 55.803 0.056 0.000 0.937 55 Q CB 0.229 28.989 28.738 0.037 0.000 1.025 55 Q HN 0.377 nan 8.270 nan 0.000 0.511 56 K N 0.396 120.799 120.400 0.006 0.000 2.244 56 K HA 0.012 4.332 4.320 -0.001 0.000 0.200 56 K C 0.822 177.421 176.600 -0.002 0.000 1.052 56 K CA 0.340 56.621 56.287 -0.010 0.000 0.980 56 K CB 0.526 33.003 32.500 -0.038 0.000 0.838 56 K HN 0.088 nan 8.250 nan 0.000 0.481 57 S N -0.854 114.850 115.700 0.007 0.000 2.669 57 S HA 0.116 4.585 4.470 -0.001 0.000 0.270 57 S C 0.792 175.420 174.600 0.046 0.000 1.225 57 S CA -0.068 58.146 58.200 0.023 0.000 0.991 57 S CB 1.500 64.718 63.200 0.031 0.000 0.987 57 S HN 0.274 nan 8.310 nan 0.000 0.552 58 T N -3.073 111.503 114.554 0.037 0.000 3.043 58 T HA 0.176 4.526 4.350 -0.001 0.000 0.272 58 T C 0.427 175.144 174.700 0.029 0.000 0.990 58 T CA -0.219 61.901 62.100 0.032 0.000 0.897 58 T CB -0.284 68.595 68.868 0.019 0.000 1.111 58 T HN 0.799 nan 8.240 nan 0.000 0.529 59 E N 2.692 122.915 120.200 0.038 0.000 2.418 59 E HA 0.117 4.467 4.350 -0.001 0.000 0.261 59 E C -0.276 176.336 176.600 0.020 0.000 1.070 59 E CA -0.307 56.110 56.400 0.028 0.000 0.931 59 E CB 0.648 30.370 29.700 0.037 0.000 0.954 59 E HN 0.497 nan 8.360 nan 0.000 0.439 60 L N 2.216 123.433 121.223 -0.010 0.000 2.467 60 L HA 0.037 4.376 4.340 -0.001 0.000 0.270 60 L C 1.276 178.126 176.870 -0.034 0.000 1.205 60 L CA -0.195 54.620 54.840 -0.041 0.000 0.828 60 L CB 0.152 42.159 42.059 -0.086 0.000 1.101 60 L HN 0.548 nan 8.230 nan 0.000 0.479 61 L N 2.672 123.860 121.223 -0.057 0.000 2.817 61 L HA 0.345 4.684 4.340 -0.001 0.000 0.248 61 L C 0.171 177.005 176.870 -0.060 0.000 1.133 61 L CA -0.034 54.762 54.840 -0.073 0.000 0.935 61 L CB 0.326 42.303 42.059 -0.138 0.000 1.266 61 L HN 0.454 nan 8.230 nan 0.000 0.535 62 I N 0.387 120.925 120.570 -0.053 0.000 2.385 62 I HA 0.240 4.410 4.170 -0.001 0.000 0.294 62 I C 0.312 176.420 176.117 -0.015 0.000 0.988 62 I CA -0.672 60.620 61.300 -0.013 0.000 1.265 62 I CB 1.311 39.329 38.000 0.030 0.000 1.388 62 I HN 0.018 nan 8.210 nan 0.000 0.480 63 R N 4.051 124.562 120.500 0.020 0.000 2.623 63 R HA 0.021 4.361 4.340 -0.001 0.000 0.271 63 R C 1.197 177.522 176.300 0.043 0.000 1.043 63 R CA -0.097 56.017 56.100 0.023 0.000 1.083 63 R CB 0.409 30.727 30.300 0.030 0.000 0.974 63 R HN 0.522 nan 8.270 nan 0.000 0.436 64 K N 1.981 122.395 120.400 0.023 0.000 2.026 64 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 64 K C 1.659 178.310 176.600 0.085 0.000 1.048 64 K CA 1.399 57.704 56.287 0.031 0.000 0.929 64 K CB -0.005 32.500 32.500 0.008 0.000 0.713 64 K HN 0.429 nan 8.250 nan 0.000 0.439 65 L N 1.162 122.422 121.223 0.061 0.000 2.072 65 L HA -0.007 4.333 4.340 -0.001 0.000 0.205 65 L C -1.375 175.528 176.870 0.056 0.000 1.079 65 L CA 1.329 56.200 54.840 0.051 0.000 0.752 65 L CB -0.820 41.257 42.059 0.029 0.000 0.906 65 L HN 0.088 nan 8.230 nan 0.000 0.436 66 P HA -0.196 nan 4.420 nan 0.000 0.217 66 P C 1.678 179.009 177.300 0.052 0.000 1.150 66 P CA 1.406 64.532 63.100 0.044 0.000 0.832 66 P CB -0.233 31.498 31.700 0.052 0.000 0.787 67 F N 0.558 120.487 119.950 -0.035 0.000 2.102 67 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 67 F C 2.523 178.277 175.800 -0.077 0.000 1.105 67 F CA 1.652 59.625 58.000 -0.044 0.000 1.239 67 F CB -0.599 38.380 39.000 -0.034 0.000 0.991 67 F HN -0.127 nan 8.300 nan 0.000 0.474 68 Q N -0.007 119.859 119.800 0.110 0.000 2.050 68 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 68 Q C 2.486 178.397 176.000 -0.149 0.000 0.980 68 Q CA 1.561 57.345 55.803 -0.031 0.000 0.840 68 Q CB -0.143 28.601 28.738 0.010 0.000 0.898 68 Q HN 0.375 nan 8.270 nan 0.000 0.424 69 R N -0.026 120.416 120.500 -0.097 0.000 2.094 69 R HA -0.209 4.130 4.340 -0.001 0.000 0.239 69 R C 2.415 178.615 176.300 -0.167 0.000 1.137 69 R CA 1.495 57.530 56.100 -0.108 0.000 0.943 69 R CB -0.563 29.697 30.300 -0.066 0.000 0.850 69 R HN 0.251 nan 8.270 nan 0.000 0.433 70 L N 0.783 121.878 121.223 -0.214 0.000 1.990 70 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 70 L C 2.242 178.920 176.870 -0.320 0.000 1.072 70 L CA 1.652 56.331 54.840 -0.268 0.000 0.755 70 L CB -0.589 41.262 42.059 -0.345 0.000 0.889 70 L HN -0.055 nan 8.230 nan 0.000 0.432 71 V N 0.045 119.687 119.914 -0.453 0.000 2.252 71 V HA -0.369 3.750 4.120 -0.001 0.000 0.249 71 V C 2.725 178.617 176.094 -0.337 0.000 1.056 71 V CA 2.400 64.443 62.300 -0.428 0.000 1.022 71 V CB -0.696 30.814 31.823 -0.522 0.000 0.641 71 V HN 0.487 nan 8.190 nan 0.000 0.445 72 R N -0.373 119.913 120.500 -0.356 0.000 2.091 72 R HA -0.225 4.115 4.340 -0.001 0.000 0.238 72 R C 2.405 178.648 176.300 -0.095 0.000 1.136 72 R CA 1.808 57.783 56.100 -0.208 0.000 0.959 72 R CB -0.414 29.795 30.300 -0.151 0.000 0.856 72 R HN 0.657 nan 8.270 nan 0.000 0.437 73 E N 1.068 121.192 120.200 -0.125 0.000 2.077 73 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 73 E C 1.954 178.468 176.600 -0.142 0.000 0.989 73 E CA 1.090 57.422 56.400 -0.113 0.000 0.800 73 E CB 0.006 29.638 29.700 -0.113 0.000 0.746 73 E HN 0.301 nan 8.360 nan 0.000 0.452 74 I N 1.021 121.500 120.570 -0.151 0.000 2.252 74 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 74 I C 2.573 178.533 176.117 -0.262 0.000 1.102 74 I CA 1.108 62.295 61.300 -0.188 0.000 1.385 74 I CB -0.244 37.702 38.000 -0.091 0.000 1.064 74 I HN 0.134 nan 8.210 nan 0.000 0.414 75 A N -0.078 122.720 122.820 -0.037 0.000 1.972 75 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 75 A C 2.231 179.814 177.584 -0.002 0.000 1.169 75 A CA 1.721 53.839 52.037 0.134 0.000 0.635 75 A CB -0.588 18.645 19.000 0.388 0.000 0.810 75 A HN 0.440 nan 8.150 nan 0.000 0.446 76 Q N 0.444 120.208 119.800 -0.059 0.000 2.226 76 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 76 Q C 1.087 176.999 176.000 -0.147 0.000 0.975 76 Q CA 1.905 57.671 55.803 -0.062 0.000 0.866 76 Q CB -0.256 28.449 28.738 -0.054 0.000 0.915 76 Q HN 0.645 nan 8.270 nan 0.000 0.440 77 D N -0.888 119.310 120.400 -0.337 0.000 2.219 77 D HA -0.130 4.510 4.640 -0.001 0.000 0.205 77 D C 1.138 177.224 176.300 -0.356 0.000 0.970 77 D CA 1.026 54.769 54.000 -0.428 0.000 0.851 77 D CB -0.074 40.328 40.800 -0.664 0.000 0.943 77 D HN 0.419 nan 8.370 nan 0.000 0.488 78 F N 0.079 120.037 119.950 0.013 0.000 2.530 78 F HA 0.208 4.734 4.527 -0.001 0.000 0.292 78 F C 1.191 176.994 175.800 0.005 0.000 1.109 78 F CA -0.060 57.945 58.000 0.008 0.000 1.450 78 F CB 0.616 39.622 39.000 0.010 0.000 1.114 78 F HN -0.308 nan 8.300 nan 0.000 0.560 79 K N 0.736 121.222 120.400 0.144 0.000 2.575 79 K HA 0.185 4.504 4.320 -0.001 0.000 0.255 79 K C -0.644 175.985 176.600 0.048 0.000 0.953 79 K CA -0.469 55.868 56.287 0.083 0.000 0.840 79 K CB 1.436 33.983 32.500 0.080 0.000 1.303 79 K HN 0.021 nan 8.250 nan 0.000 0.438 80 T N 0.412 114.982 114.554 0.027 0.000 2.868 80 T HA 0.203 4.552 4.350 -0.001 0.000 0.292 80 T C 0.328 175.041 174.700 0.022 0.000 1.028 80 T CA 0.253 62.364 62.100 0.018 0.000 1.059 80 T CB 0.844 69.717 68.868 0.008 0.000 0.991 80 T HN 0.764 nan 8.240 nan 0.000 0.531 81 D N -0.157 120.259 120.400 0.026 0.000 2.775 81 D HA -0.139 4.500 4.640 -0.001 0.000 0.235 81 D C -0.575 175.741 176.300 0.027 0.000 1.120 81 D CA 0.384 54.399 54.000 0.025 0.000 0.708 81 D CB -1.605 39.203 40.800 0.013 0.000 1.084 81 D HN 0.679 nan 8.370 nan 0.000 0.434 82 L N -0.041 121.213 121.223 0.051 0.000 2.399 82 L HA 0.586 4.925 4.340 -0.001 0.000 0.265 82 L C 1.245 178.156 176.870 0.069 0.000 1.089 82 L CA -0.543 54.314 54.840 0.029 0.000 0.802 82 L CB 1.185 43.266 42.059 0.038 0.000 1.180 82 L HN -0.045 nan 8.230 nan 0.000 0.454 83 R N 0.763 121.254 120.500 -0.015 0.000 2.795 83 R HA 0.598 4.937 4.340 -0.001 0.000 0.275 83 R C -1.741 174.520 176.300 -0.064 0.000 0.981 83 R CA -0.686 55.451 56.100 0.061 0.000 0.917 83 R CB 2.225 32.541 30.300 0.026 0.000 1.202 83 R HN 0.256 nan 8.270 nan 0.000 0.469 84 F N 1.175 121.138 119.950 0.023 0.000 2.536 84 F HA 0.264 4.791 4.527 -0.001 0.000 0.322 84 F C 0.180 175.997 175.800 0.028 0.000 1.144 84 F CA -0.680 57.337 58.000 0.029 0.000 0.924 84 F CB 2.104 41.127 39.000 0.037 0.000 1.181 84 F HN 0.216 nan 8.300 nan 0.000 0.438 85 Q N 1.335 121.218 119.800 0.138 0.000 2.333 85 Q HA 0.017 4.356 4.340 -0.001 0.000 0.299 85 Q C 1.343 177.435 176.000 0.153 0.000 1.067 85 Q CA 0.621 56.491 55.803 0.112 0.000 0.943 85 Q CB 0.874 29.653 28.738 0.068 0.000 1.233 85 Q HN 0.869 nan 8.270 nan 0.000 0.401 86 S N 0.724 116.489 115.700 0.108 0.000 2.399 86 S HA -0.187 4.283 4.470 -0.001 0.000 0.231 86 S C 1.862 176.515 174.600 0.087 0.000 1.022 86 S CA 1.468 59.726 58.200 0.096 0.000 0.983 86 S CB -0.220 63.018 63.200 0.064 0.000 0.803 86 S HN 0.702 nan 8.310 nan 0.000 0.480 87 S N 2.034 117.780 115.700 0.076 0.000 2.428 87 S HA 0.209 4.679 4.470 -0.001 0.000 0.230 87 S C 2.095 176.748 174.600 0.087 0.000 1.014 87 S CA 0.687 58.925 58.200 0.064 0.000 0.957 87 S CB -0.898 62.330 63.200 0.047 0.000 0.784 87 S HN 0.816 nan 8.310 nan 0.000 0.499 88 A N 1.675 124.571 122.820 0.126 0.000 1.908 88 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 88 A C 2.380 180.091 177.584 0.212 0.000 1.181 88 A CA 1.822 53.966 52.037 0.179 0.000 0.627 88 A CB -1.123 18.022 19.000 0.240 0.000 0.818 88 A HN 0.479 nan 8.150 nan 0.000 0.445 89 V N -0.235 119.800 119.914 0.200 0.000 2.548 89 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 89 V C 2.592 178.756 176.094 0.115 0.000 1.055 89 V CA 1.677 64.070 62.300 0.155 0.000 1.065 89 V CB -0.634 31.244 31.823 0.091 0.000 0.681 89 V HN 0.475 nan 8.190 nan 0.000 0.462 90 M N 0.039 119.679 119.600 0.067 0.000 2.175 90 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 90 M C 2.437 178.739 176.300 0.005 0.000 1.063 90 M CA 2.028 57.332 55.300 0.006 0.000 1.119 90 M CB -1.462 31.143 32.600 0.008 0.000 1.377 90 M HN 0.392 nan 8.290 nan 0.000 0.415 91 A N 0.564 123.412 122.820 0.047 0.000 1.883 91 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 91 A C 2.313 179.934 177.584 0.062 0.000 1.186 91 A CA 1.482 53.549 52.037 0.049 0.000 0.624 91 A CB -1.042 17.997 19.000 0.064 0.000 0.822 91 A HN 0.469 nan 8.150 nan 0.000 0.444 92 L N -1.051 120.244 121.223 0.120 0.000 2.042 92 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 92 L C 2.942 179.896 176.870 0.140 0.000 1.076 92 L CA 1.977 56.929 54.840 0.188 0.000 0.749 92 L CB -0.550 41.693 42.059 0.306 0.000 0.893 92 L HN 0.553 nan 8.230 nan 0.000 0.432 93 Q N -0.388 119.354 119.800 -0.096 0.000 2.046 93 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 93 Q C 2.227 178.094 176.000 -0.222 0.000 0.975 93 Q CA 1.320 56.801 55.803 -0.535 0.000 0.836 93 Q CB 0.127 28.346 28.738 -0.865 0.000 0.896 93 Q HN 0.428 nan 8.270 nan 0.000 0.428 94 E N 0.094 120.226 120.200 -0.113 0.000 2.058 94 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 94 E C 1.864 178.466 176.600 0.003 0.000 0.997 94 E CA 1.246 57.617 56.400 -0.047 0.000 0.801 94 E CB -0.237 29.450 29.700 -0.022 0.000 0.746 94 E HN 0.417 nan 8.360 nan 0.000 0.450 95 A N 1.140 123.978 122.820 0.029 0.000 1.902 95 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 95 A C 2.515 180.160 177.584 0.102 0.000 1.181 95 A CA 1.776 53.849 52.037 0.060 0.000 0.623 95 A CB -0.470 18.562 19.000 0.054 0.000 0.818 95 A HN 0.166 nan 8.150 nan 0.000 0.443 96 S N -0.151 115.619 115.700 0.117 0.000 2.356 96 S HA -0.165 4.304 4.470 -0.001 0.000 0.223 96 S C 1.883 176.589 174.600 0.178 0.000 1.032 96 S CA 1.508 59.820 58.200 0.186 0.000 1.005 96 S CB -0.343 63.025 63.200 0.279 0.000 0.867 96 S HN 0.687 nan 8.310 nan 0.000 0.449 97 E N 1.351 121.599 120.200 0.080 0.000 2.051 97 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 97 E C 2.407 179.050 176.600 0.071 0.000 0.991 97 E CA 1.032 57.467 56.400 0.057 0.000 0.799 97 E CB -0.290 29.403 29.700 -0.012 0.000 0.748 97 E HN 0.502 nan 8.360 nan 0.000 0.449 98 A N 0.945 123.807 122.820 0.070 0.000 1.978 98 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 98 A C 2.019 179.656 177.584 0.089 0.000 1.170 98 A CA 1.389 53.467 52.037 0.068 0.000 0.636 98 A CB -0.683 18.354 19.000 0.062 0.000 0.810 98 A HN 0.404 nan 8.150 nan 0.000 0.448 99 Y N 0.298 120.600 120.300 0.003 0.000 2.133 99 Y HA -0.098 4.452 4.550 -0.001 0.000 0.287 99 Y C 1.928 177.801 175.900 -0.046 0.000 1.134 99 Y CA 1.810 59.901 58.100 -0.015 0.000 1.133 99 Y CB -0.330 38.124 38.460 -0.009 0.000 0.987 99 Y HN 0.192 nan 8.280 nan 0.000 0.502 100 L N -1.076 120.077 121.223 -0.116 0.000 2.056 100 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 100 L C 2.391 179.130 176.870 -0.218 0.000 1.078 100 L CA 0.981 55.636 54.840 -0.308 0.000 0.749 100 L CB -0.710 41.313 42.059 -0.060 0.000 0.901 100 L HN 0.127 nan 8.230 nan 0.000 0.433 101 V N 0.269 120.188 119.914 0.009 0.000 2.332 101 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 101 V C 2.717 178.829 176.094 0.031 0.000 1.055 101 V CA 2.009 64.372 62.300 0.104 0.000 1.038 101 V CB -0.807 31.061 31.823 0.074 0.000 0.651 101 V HN 0.506 nan 8.190 nan 0.000 0.450 102 A N -0.629 122.151 122.820 -0.067 0.000 1.929 102 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 102 A C 2.112 179.601 177.584 -0.159 0.000 1.176 102 A CA 1.635 53.623 52.037 -0.082 0.000 0.628 102 A CB -0.513 18.446 19.000 -0.070 0.000 0.816 102 A HN 0.439 nan 8.150 nan 0.000 0.444 103 L N -1.024 119.986 121.223 -0.355 0.000 2.079 103 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 103 L C 2.165 178.858 176.870 -0.296 0.000 1.081 103 L CA 1.834 56.417 54.840 -0.427 0.000 0.752 103 L CB -0.730 40.890 42.059 -0.731 0.000 0.896 103 L HN 0.444 nan 8.230 nan 0.000 0.433 104 F N -0.171 119.703 119.950 -0.128 0.000 2.186 104 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 104 F C 2.373 178.139 175.800 -0.057 0.000 1.090 104 F CA 1.197 59.150 58.000 -0.079 0.000 1.307 104 F CB -0.230 38.730 39.000 -0.066 0.000 1.019 104 F HN 0.153 nan 8.300 nan 0.000 0.489 105 E N 0.320 120.589 120.200 0.116 0.000 2.070 105 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 105 E C 1.694 178.314 176.600 0.033 0.000 1.004 105 E CA 1.719 58.154 56.400 0.059 0.000 0.805 105 E CB -0.180 29.536 29.700 0.028 0.000 0.744 105 E HN 0.340 nan 8.360 nan 0.000 0.451 106 D N -0.354 120.043 120.400 -0.005 0.000 2.117 106 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 106 D C 2.005 178.302 176.300 -0.005 0.000 0.982 106 D CA 1.189 55.176 54.000 -0.020 0.000 0.828 106 D CB -0.521 40.246 40.800 -0.054 0.000 0.967 106 D HN 0.068 nan 8.370 nan 0.000 0.464 107 T N 0.808 115.364 114.554 0.003 0.000 2.699 107 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 107 T C 1.732 176.470 174.700 0.064 0.000 1.036 107 T CA 1.409 63.532 62.100 0.037 0.000 1.147 107 T CB -0.321 68.592 68.868 0.075 0.000 0.862 107 T HN 0.063 nan 8.240 nan 0.000 0.446 108 N N 0.813 119.561 118.700 0.079 0.000 2.120 108 N HA 0.014 4.754 4.740 -0.001 0.000 0.188 108 N C 1.734 177.273 175.510 0.050 0.000 1.024 108 N CA 0.947 54.034 53.050 0.063 0.000 0.852 108 N CB -0.487 38.033 38.487 0.056 0.000 1.003 108 N HN 0.342 nan 8.380 nan 0.000 0.424 109 L N -0.462 120.785 121.223 0.040 0.000 2.079 109 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 109 L C 2.326 179.230 176.870 0.056 0.000 1.081 109 L CA 0.934 55.798 54.840 0.040 0.000 0.752 109 L CB -0.488 41.581 42.059 0.017 0.000 0.896 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 C N -0.596 118.727 119.300 0.039 0.000 2.446 110 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 110 C C 3.132 178.176 174.990 0.091 0.000 1.275 110 C CA 0.523 59.571 59.018 0.050 0.000 1.727 110 C CB -1.048 26.702 27.740 0.017 0.000 2.010 110 C HN 0.615 nan 8.230 nan 0.000 0.486 111 A N 0.638 123.499 122.820 0.069 0.000 1.877 111 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 111 A C 2.010 179.633 177.584 0.064 0.000 1.186 111 A CA 1.561 53.635 52.037 0.061 0.000 0.620 111 A CB -0.615 18.414 19.000 0.048 0.000 0.822 111 A HN 0.590 nan 8.150 nan 0.000 0.443 112 I N -1.329 119.282 120.570 0.068 0.000 2.493 112 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 112 I C 2.402 178.562 176.117 0.073 0.000 1.160 112 I CA 1.622 62.956 61.300 0.057 0.000 1.445 112 I CB -0.367 37.664 38.000 0.052 0.000 1.086 112 I HN 0.541 nan 8.210 nan 0.000 0.433 113 H N 1.135 120.209 119.070 0.008 0.000 2.423 113 H HA 0.006 4.561 4.556 -0.001 0.000 0.297 113 H C 1.838 177.170 175.328 0.006 0.000 1.075 113 H CA 1.392 57.444 56.048 0.006 0.000 1.342 113 H CB 0.175 29.941 29.762 0.006 0.000 1.395 113 H HN 0.276 nan 8.280 nan 0.000 0.530 114 A N 0.096 122.945 122.820 0.048 0.000 2.476 114 A HA 0.195 4.515 4.320 -0.001 0.000 0.263 114 A C 0.585 178.156 177.584 -0.022 0.000 1.342 114 A CA 0.146 52.179 52.037 -0.006 0.000 0.926 114 A CB -0.449 18.576 19.000 0.043 0.000 1.019 114 A HN 0.539 nan 8.150 nan 0.000 0.515 115 K N -0.943 119.436 120.400 -0.033 0.000 3.088 115 K HA -0.204 4.116 4.320 -0.001 0.000 0.273 115 K C 0.181 176.777 176.600 -0.007 0.000 1.111 115 K CA 1.168 57.439 56.287 -0.026 0.000 0.803 115 K CB -1.148 31.329 32.500 -0.037 0.000 1.226 115 K HN 0.709 nan 8.250 nan 0.000 0.485 116 R N -0.502 120.001 120.500 0.006 0.000 2.810 116 R HA 0.501 4.840 4.340 -0.001 0.000 0.245 116 R C 1.146 177.453 176.300 0.012 0.000 1.168 116 R CA -0.059 56.047 56.100 0.010 0.000 1.096 116 R CB 1.024 31.334 30.300 0.015 0.000 1.259 116 R HN 0.068 nan 8.270 nan 0.000 0.518 117 V N -3.768 116.152 119.914 0.010 0.000 3.372 117 V HA 0.251 4.371 4.120 -0.001 0.000 0.304 117 V C -0.311 175.787 176.094 0.007 0.000 1.530 117 V CA -0.273 62.032 62.300 0.009 0.000 1.080 117 V CB 1.038 32.863 31.823 0.004 0.000 0.929 117 V HN 0.575 nan 8.190 nan 0.000 0.455 118 T N 4.418 118.978 114.554 0.010 0.000 2.770 118 T HA 0.708 5.058 4.350 -0.001 0.000 0.283 118 T C -0.059 174.653 174.700 0.020 0.000 0.988 118 T CA -0.117 61.988 62.100 0.009 0.000 0.957 118 T CB 1.637 70.510 68.868 0.008 0.000 0.930 118 T HN 0.570 nan 8.240 nan 0.000 0.443 119 I N 1.444 122.028 120.570 0.023 0.000 2.529 119 I HA 0.621 4.790 4.170 -0.001 0.000 0.284 119 I C -0.236 175.911 176.117 0.049 0.000 1.082 119 I CA -0.307 61.021 61.300 0.048 0.000 1.406 119 I CB 0.427 38.474 38.000 0.077 0.000 1.405 119 I HN 0.499 nan 8.210 nan 0.000 0.548 120 M N 5.150 124.782 119.600 0.053 0.000 2.658 120 M HA 0.423 4.902 4.480 -0.001 0.000 0.295 120 M C -1.968 174.361 176.300 0.048 0.000 1.248 120 M CA -1.510 53.817 55.300 0.045 0.000 0.843 120 M CB 2.329 34.949 32.600 0.033 0.000 1.749 120 M HN 0.277 nan 8.290 nan 0.000 0.464 121 P HA -0.193 nan 4.420 nan 0.000 0.216 121 P C 0.720 178.035 177.300 0.025 0.000 1.150 121 P CA 1.450 64.570 63.100 0.035 0.000 0.837 121 P CB -0.142 31.575 31.700 0.029 0.000 0.786 122 K N -0.594 119.821 120.400 0.024 0.000 2.209 122 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 122 K C 1.203 177.815 176.600 0.020 0.000 1.048 122 K CA 1.529 57.828 56.287 0.020 0.000 0.940 122 K CB -0.718 31.794 32.500 0.021 0.000 0.729 122 K HN 0.074 nan 8.250 nan 0.000 0.451 123 D N 1.596 122.012 120.400 0.027 0.000 2.117 123 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 123 D C 2.127 178.432 176.300 0.010 0.000 0.982 123 D CA 1.141 55.157 54.000 0.026 0.000 0.828 123 D CB -0.127 40.699 40.800 0.043 0.000 0.967 123 D HN 0.293 nan 8.370 nan 0.000 0.464 124 I N 0.964 121.539 120.570 0.008 0.000 2.226 124 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 124 I C 2.522 178.624 176.117 -0.025 0.000 1.100 124 I CA 1.093 62.376 61.300 -0.028 0.000 1.374 124 I CB -0.208 37.771 38.000 -0.036 0.000 1.057 124 I HN -0.047 nan 8.210 nan 0.000 0.413 125 Q N 0.193 119.989 119.800 -0.007 0.000 2.096 125 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 125 Q C 2.259 178.255 176.000 -0.006 0.000 0.982 125 Q CA 1.637 57.438 55.803 -0.003 0.000 0.850 125 Q CB -0.235 28.506 28.738 0.005 0.000 0.901 125 Q HN 0.387 nan 8.270 nan 0.000 0.422 126 L N 0.382 121.602 121.223 -0.006 0.000 2.027 126 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 126 L C 2.150 179.007 176.870 -0.022 0.000 1.074 126 L CA 2.025 56.859 54.840 -0.011 0.000 0.745 126 L CB -0.738 41.316 42.059 -0.008 0.000 0.898 126 L HN 0.143 nan 8.230 nan 0.000 0.433 127 A N -0.284 122.519 122.820 -0.028 0.000 1.908 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 127 A C 2.415 179.979 177.584 -0.033 0.000 1.181 127 A CA 1.968 53.981 52.037 -0.039 0.000 0.627 127 A CB -0.585 18.382 19.000 -0.055 0.000 0.818 127 A HN 0.528 nan 8.150 nan 0.000 0.445 128 R N -1.157 119.327 120.500 -0.027 0.000 2.092 128 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 128 R C 2.440 178.741 176.300 0.001 0.000 1.119 128 R CA 1.450 57.547 56.100 -0.006 0.000 0.970 128 R CB -0.296 30.007 30.300 0.005 0.000 0.864 128 R HN 0.530 nan 8.270 nan 0.000 0.440 129 R N 1.697 122.195 120.500 -0.004 0.000 2.083 129 R HA -0.083 4.256 4.340 -0.001 0.000 0.237 129 R C 1.866 178.162 176.300 -0.006 0.000 1.137 129 R CA 1.630 57.728 56.100 -0.003 0.000 0.951 129 R CB -0.639 29.659 30.300 -0.004 0.000 0.851 129 R HN 0.212 nan 8.270 nan 0.000 0.434 130 I N 0.163 120.725 120.570 -0.013 0.000 2.394 130 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 130 I C 2.183 178.293 176.117 -0.011 0.000 1.136 130 I CA 1.143 62.433 61.300 -0.017 0.000 1.425 130 I CB -0.231 37.751 38.000 -0.030 0.000 1.079 130 I HN 0.176 nan 8.210 nan 0.000 0.425 131 R N 0.790 121.286 120.500 -0.007 0.000 2.328 131 R HA -0.011 4.328 4.340 -0.001 0.000 0.207 131 R C 1.458 177.764 176.300 0.009 0.000 1.056 131 R CA 0.739 56.841 56.100 0.003 0.000 1.016 131 R CB -0.140 30.167 30.300 0.012 0.000 0.872 131 R HN 0.528 nan 8.270 nan 0.000 0.471 132 G N 0.694 109.498 108.800 0.005 0.000 2.143 132 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.249 132 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.249 132 G C 0.539 175.446 174.900 0.010 0.000 0.981 132 G CA 0.554 45.658 45.100 0.006 0.000 0.665 132 G HN 0.453 nan 8.290 nan 0.000 0.528 133 E N -0.454 119.757 120.200 0.019 0.000 2.122 133 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 133 E C 2.722 179.331 176.600 0.016 0.000 0.977 133 E CA 0.831 57.246 56.400 0.025 0.000 0.820 133 E CB -0.012 29.721 29.700 0.054 0.000 0.770 133 E HN 0.603 nan 8.360 nan 0.000 0.462 134 R N 0.946 121.454 120.500 0.013 0.000 2.075 134 R HA 0.181 4.521 4.340 -0.001 0.000 0.220 134 R C 1.373 177.676 176.300 0.005 0.000 1.118 134 R CA 0.508 56.613 56.100 0.009 0.000 0.986 134 R CB -0.188 30.117 30.300 0.008 0.000 0.884 134 R HN -0.016 nan 8.270 nan 0.000 0.439 135 A N 0.000 122.822 122.820 0.004 0.000 2.254 135 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.038 52.037 0.002 0.000 0.836 135 A CB 0.000 19.000 19.000 0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486