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 3mgq_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 0.000 176.600 176.600 0.000 0.000 0.988 37 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 37 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 38 P HA 0.313 nan 4.420 nan 0.000 0.287 38 P C -1.335 175.962 177.300 -0.006 0.000 1.279 38 P CA -0.310 62.789 63.100 -0.003 0.000 0.867 38 P CB 0.943 32.634 31.700 -0.016 0.000 1.127 39 H N 1.918 120.935 119.070 -0.089 0.000 2.638 39 H HA 0.355 4.910 4.556 -0.001 0.000 0.303 39 H C -0.629 174.583 175.328 -0.193 0.000 1.034 39 H CA -0.432 55.522 56.048 -0.158 0.000 1.225 39 H CB 0.903 30.551 29.762 -0.189 0.000 1.394 39 H HN 0.329 nan 8.280 nan 0.000 0.477 40 R N 4.537 124.802 120.500 -0.393 0.000 2.445 40 R HA 0.218 4.557 4.340 -0.001 0.000 0.308 40 R C -0.822 175.271 176.300 -0.346 0.000 0.961 40 R CA -0.787 55.167 56.100 -0.242 0.000 0.862 40 R CB 1.643 31.871 30.300 -0.121 0.000 1.144 40 R HN 0.485 nan 8.270 nan 0.000 0.447 41 Y N 1.825 122.102 120.300 -0.038 0.000 2.304 41 Y HA 0.184 4.734 4.550 -0.001 0.000 0.327 41 Y C 1.100 176.983 175.900 -0.027 0.000 1.209 41 Y CA -0.447 57.641 58.100 -0.020 0.000 1.299 41 Y CB 0.671 39.154 38.460 0.039 0.000 1.249 41 Y HN 0.177 nan 8.280 nan 0.000 0.519 42 R N 2.544 123.133 120.500 0.147 0.000 2.679 42 R HA 0.118 4.457 4.340 -0.001 0.000 0.268 42 R C -2.524 173.819 176.300 0.073 0.000 1.044 42 R CA -1.642 54.502 56.100 0.073 0.000 1.105 42 R CB -0.351 29.979 30.300 0.050 0.000 0.989 42 R HN 0.383 nan 8.270 nan 0.000 0.447 43 P HA 0.051 nan 4.420 nan 0.000 0.267 43 P C 0.700 178.013 177.300 0.022 0.000 1.205 43 P CA 0.705 63.825 63.100 0.032 0.000 0.765 43 P CB 0.563 32.275 31.700 0.020 0.000 0.828 44 G N 2.091 110.899 108.800 0.014 0.000 2.259 44 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 44 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 44 G C 1.216 176.109 174.900 -0.011 0.000 1.001 44 G CA 0.459 45.560 45.100 0.001 0.000 0.627 44 G HN 0.455 nan 8.290 nan 0.000 0.501 45 T N 1.067 115.615 114.554 -0.009 0.000 2.812 45 T HA 0.039 4.388 4.350 -0.001 0.000 0.264 45 T C 2.505 177.137 174.700 -0.114 0.000 1.042 45 T CA 1.883 63.954 62.100 -0.048 0.000 1.140 45 T CB -0.174 68.684 68.868 -0.018 0.000 0.870 45 T HN 0.327 nan 8.240 nan 0.000 0.445 46 V N 1.894 121.743 119.914 -0.108 0.000 2.427 46 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 46 V C 2.898 178.957 176.094 -0.059 0.000 1.051 46 V CA 1.460 63.689 62.300 -0.117 0.000 1.048 46 V CB -1.331 30.457 31.823 -0.059 0.000 0.666 46 V HN 0.498 nan 8.190 nan 0.000 0.456 47 A N 0.368 123.169 122.820 -0.032 0.000 1.859 47 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 47 A C 2.147 179.719 177.584 -0.019 0.000 1.198 47 A CA 2.031 54.057 52.037 -0.018 0.000 0.629 47 A CB -0.768 18.223 19.000 -0.016 0.000 0.830 47 A HN 0.379 nan 8.150 nan 0.000 0.446 48 L N -0.450 120.756 121.223 -0.030 0.000 2.043 48 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 48 L C 2.544 179.388 176.870 -0.042 0.000 1.075 48 L CA 2.303 57.124 54.840 -0.030 0.000 0.752 48 L CB -1.227 40.812 42.059 -0.033 0.000 0.891 48 L HN 0.533 nan 8.230 nan 0.000 0.432 49 R N -0.350 120.108 120.500 -0.069 0.000 2.081 49 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 49 R C 2.195 178.446 176.300 -0.082 0.000 1.131 49 R CA 1.455 57.500 56.100 -0.092 0.000 0.960 49 R CB -0.038 30.178 30.300 -0.139 0.000 0.856 49 R HN 0.449 nan 8.270 nan 0.000 0.436 50 E N -0.039 120.138 120.200 -0.038 0.000 2.072 50 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 50 E C 2.011 178.662 176.600 0.085 0.000 0.985 50 E CA 1.467 57.884 56.400 0.027 0.000 0.801 50 E CB -0.102 29.683 29.700 0.142 0.000 0.750 50 E HN 0.378 nan 8.360 nan 0.000 0.452 51 I N 0.884 121.489 120.570 0.059 0.000 2.127 51 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 51 I C 2.552 178.684 176.117 0.025 0.000 1.075 51 I CA 1.331 62.666 61.300 0.059 0.000 1.334 51 I CB -0.266 37.745 38.000 0.020 0.000 1.040 51 I HN 0.038 nan 8.210 nan 0.000 0.405 52 R N 0.038 120.526 120.500 -0.021 0.000 2.105 52 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 52 R C 2.462 178.715 176.300 -0.078 0.000 1.135 52 R CA 1.394 57.469 56.100 -0.042 0.000 0.967 52 R CB -0.372 29.897 30.300 -0.052 0.000 0.861 52 R HN 0.354 nan 8.270 nan 0.000 0.442 53 R N 0.061 120.471 120.500 -0.150 0.000 2.062 53 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 53 R C 1.764 177.890 176.300 -0.290 0.000 1.136 53 R CA 1.694 57.621 56.100 -0.289 0.000 0.948 53 R CB -0.274 29.727 30.300 -0.499 0.000 0.845 53 R HN 0.260 nan 8.270 nan 0.000 0.430 54 Y N 0.416 120.697 120.300 -0.031 0.000 2.439 54 Y HA -0.057 4.492 4.550 -0.001 0.000 0.292 54 Y C 2.284 178.171 175.900 -0.021 0.000 1.130 54 Y CA 0.831 58.914 58.100 -0.028 0.000 1.254 54 Y CB 0.178 38.618 38.460 -0.034 0.000 1.000 54 Y HN 0.227 nan 8.280 nan 0.000 0.554 55 Q N -0.140 119.712 119.800 0.087 0.000 2.389 55 Q HA -0.103 4.237 4.340 -0.001 0.000 0.204 55 Q C 1.776 177.790 176.000 0.023 0.000 0.944 55 Q CA 0.681 56.514 55.803 0.051 0.000 0.908 55 Q CB 0.099 28.858 28.738 0.033 0.000 1.002 55 Q HN 0.392 nan 8.270 nan 0.000 0.493 56 K N 0.342 120.741 120.400 -0.002 0.000 2.314 56 K HA 0.008 4.328 4.320 -0.001 0.000 0.198 56 K C 0.672 177.267 176.600 -0.008 0.000 1.045 56 K CA 0.364 56.642 56.287 -0.016 0.000 0.988 56 K CB 0.529 33.005 32.500 -0.041 0.000 0.783 56 K HN 0.101 nan 8.250 nan 0.000 0.484 57 S N -1.430 114.273 115.700 0.005 0.000 2.766 57 S HA 0.253 4.723 4.470 -0.001 0.000 0.307 57 S C 0.596 175.221 174.600 0.040 0.000 1.121 57 S CA -0.343 57.868 58.200 0.017 0.000 0.980 57 S CB 1.612 64.819 63.200 0.012 0.000 1.159 57 S HN 0.125 nan 8.310 nan 0.000 0.546 58 T N -2.870 111.705 114.554 0.035 0.000 3.144 58 T HA 0.199 4.548 4.350 -0.001 0.000 0.290 58 T C 0.218 174.934 174.700 0.027 0.000 0.966 58 T CA -0.271 61.846 62.100 0.030 0.000 0.907 58 T CB -0.264 68.614 68.868 0.016 0.000 1.152 58 T HN 0.784 nan 8.240 nan 0.000 0.532 59 E N 2.431 122.654 120.200 0.038 0.000 2.398 59 E HA 0.190 4.540 4.350 -0.001 0.000 0.263 59 E C -0.235 176.377 176.600 0.019 0.000 1.046 59 E CA -0.449 55.968 56.400 0.028 0.000 0.908 59 E CB 0.799 30.523 29.700 0.039 0.000 0.963 59 E HN 0.487 nan 8.360 nan 0.000 0.431 60 L N 2.416 123.632 121.223 -0.012 0.000 2.467 60 L HA 0.002 4.342 4.340 -0.001 0.000 0.270 60 L C 1.351 178.200 176.870 -0.035 0.000 1.205 60 L CA -0.122 54.693 54.840 -0.043 0.000 0.828 60 L CB 0.201 42.209 42.059 -0.085 0.000 1.101 60 L HN 0.573 nan 8.230 nan 0.000 0.479 61 L N 2.707 123.894 121.223 -0.060 0.000 2.701 61 L HA 0.305 4.644 4.340 -0.001 0.000 0.238 61 L C 0.403 177.234 176.870 -0.066 0.000 1.106 61 L CA -0.045 54.749 54.840 -0.077 0.000 0.898 61 L CB 0.396 42.368 42.059 -0.145 0.000 1.188 61 L HN 0.467 nan 8.230 nan 0.000 0.508 62 I N 0.395 120.931 120.570 -0.057 0.000 2.499 62 I HA 0.186 4.355 4.170 -0.001 0.000 0.296 62 I C 0.279 176.388 176.117 -0.015 0.000 0.992 62 I CA -0.548 60.741 61.300 -0.018 0.000 1.297 62 I CB 1.050 39.065 38.000 0.026 0.000 1.410 62 I HN 0.023 nan 8.210 nan 0.000 0.507 63 R N 3.757 124.270 120.500 0.021 0.000 2.340 63 R HA 0.151 4.491 4.340 -0.001 0.000 0.300 63 R C 0.942 177.271 176.300 0.048 0.000 1.069 63 R CA -0.491 55.624 56.100 0.024 0.000 0.984 63 R CB 0.794 31.110 30.300 0.027 0.000 1.003 63 R HN 0.502 nan 8.270 nan 0.000 0.459 64 K N 1.722 122.141 120.400 0.030 0.000 2.044 64 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 64 K C 1.734 178.385 176.600 0.085 0.000 1.049 64 K CA 1.686 57.999 56.287 0.044 0.000 0.927 64 K CB -0.073 32.439 32.500 0.020 0.000 0.713 64 K HN 0.444 nan 8.250 nan 0.000 0.443 65 L N 0.799 122.056 121.223 0.056 0.000 2.044 65 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 65 L C -1.380 175.514 176.870 0.040 0.000 1.075 65 L CA 1.430 56.295 54.840 0.042 0.000 0.747 65 L CB -0.845 41.228 42.059 0.024 0.000 0.903 65 L HN 0.079 nan 8.230 nan 0.000 0.435 66 P HA -0.213 nan 4.420 nan 0.000 0.216 66 P C 1.643 178.965 177.300 0.037 0.000 1.150 66 P CA 1.549 64.670 63.100 0.034 0.000 0.837 66 P CB -0.239 31.491 31.700 0.049 0.000 0.786 67 F N 0.449 120.376 119.950 -0.039 0.000 2.075 67 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 67 F C 2.581 178.330 175.800 -0.085 0.000 1.113 67 F CA 1.665 59.635 58.000 -0.050 0.000 1.218 67 F CB -0.752 38.224 39.000 -0.041 0.000 0.984 67 F HN -0.138 nan 8.300 nan 0.000 0.472 68 Q N 0.163 120.005 119.800 0.069 0.000 2.045 68 Q HA -0.263 4.077 4.340 -0.001 0.000 0.206 68 Q C 2.460 178.354 176.000 -0.176 0.000 0.991 68 Q CA 2.033 57.791 55.803 -0.074 0.000 0.851 68 Q CB -0.178 28.547 28.738 -0.020 0.000 0.911 68 Q HN 0.390 nan 8.270 nan 0.000 0.418 69 R N -0.104 120.328 120.500 -0.112 0.000 2.112 69 R HA -0.223 4.117 4.340 -0.001 0.000 0.242 69 R C 2.434 178.633 176.300 -0.168 0.000 1.137 69 R CA 1.650 57.682 56.100 -0.113 0.000 0.944 69 R CB -0.667 29.591 30.300 -0.070 0.000 0.857 69 R HN 0.280 nan 8.270 nan 0.000 0.435 70 L N 0.811 121.902 121.223 -0.220 0.000 2.042 70 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 70 L C 2.224 178.906 176.870 -0.314 0.000 1.076 70 L CA 1.483 56.168 54.840 -0.259 0.000 0.749 70 L CB -0.296 41.576 42.059 -0.312 0.000 0.893 70 L HN -0.056 nan 8.230 nan 0.000 0.432 71 V N -0.187 119.456 119.914 -0.452 0.000 2.287 71 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 71 V C 2.708 178.622 176.094 -0.300 0.000 1.053 71 V CA 2.236 64.274 62.300 -0.436 0.000 1.027 71 V CB -0.612 30.864 31.823 -0.578 0.000 0.646 71 V HN 0.462 nan 8.190 nan 0.000 0.447 72 R N -0.426 119.894 120.500 -0.300 0.000 2.092 72 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 72 R C 2.421 178.696 176.300 -0.041 0.000 1.119 72 R CA 1.508 57.548 56.100 -0.099 0.000 0.970 72 R CB -0.333 29.924 30.300 -0.071 0.000 0.864 72 R HN 0.612 nan 8.270 nan 0.000 0.440 73 E N 1.118 121.259 120.200 -0.097 0.000 2.051 73 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 73 E C 1.906 178.436 176.600 -0.116 0.000 0.991 73 E CA 1.256 57.600 56.400 -0.092 0.000 0.799 73 E CB 0.003 29.643 29.700 -0.100 0.000 0.748 73 E HN 0.294 nan 8.360 nan 0.000 0.449 74 I N 0.900 121.392 120.570 -0.130 0.000 2.315 74 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 74 I C 2.570 178.563 176.117 -0.207 0.000 1.117 74 I CA 0.969 62.169 61.300 -0.166 0.000 1.404 74 I CB -0.232 37.706 38.000 -0.104 0.000 1.071 74 I HN 0.132 nan 8.210 nan 0.000 0.419 75 A N 0.014 122.831 122.820 -0.004 0.000 1.972 75 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 75 A C 2.230 179.829 177.584 0.024 0.000 1.169 75 A CA 1.685 53.814 52.037 0.154 0.000 0.635 75 A CB -0.570 18.669 19.000 0.399 0.000 0.810 75 A HN 0.400 nan 8.150 nan 0.000 0.446 76 Q N 0.693 120.475 119.800 -0.029 0.000 2.181 76 Q HA -0.183 4.156 4.340 -0.001 0.000 0.205 76 Q C 0.875 176.807 176.000 -0.113 0.000 0.980 76 Q CA 2.005 57.783 55.803 -0.042 0.000 0.862 76 Q CB -0.353 28.362 28.738 -0.038 0.000 0.905 76 Q HN 0.665 nan 8.270 nan 0.000 0.429 77 D N -1.162 119.072 120.400 -0.277 0.000 2.363 77 D HA -0.074 4.566 4.640 -0.001 0.000 0.220 77 D C 0.740 176.848 176.300 -0.321 0.000 0.994 77 D CA 0.639 54.431 54.000 -0.347 0.000 0.890 77 D CB -0.002 40.508 40.800 -0.484 0.000 0.906 77 D HN 0.408 nan 8.370 nan 0.000 0.530 78 F N 0.164 120.118 119.950 0.007 0.000 2.653 78 F HA 0.231 4.758 4.527 -0.001 0.000 0.288 78 F C 1.006 176.803 175.800 -0.005 0.000 1.121 78 F CA -0.292 57.709 58.000 0.001 0.000 1.384 78 F CB 0.838 39.840 39.000 0.003 0.000 1.115 78 F HN -0.301 nan 8.300 nan 0.000 0.599 79 K N 0.456 120.942 120.400 0.142 0.000 2.600 79 K HA 0.198 4.518 4.320 -0.001 0.000 0.262 79 K C -0.825 175.798 176.600 0.039 0.000 0.935 79 K CA -0.491 55.841 56.287 0.075 0.000 0.866 79 K CB 1.292 33.831 32.500 0.065 0.000 1.354 79 K HN -0.003 nan 8.250 nan 0.000 0.419 80 T N 0.300 114.867 114.554 0.021 0.000 2.918 80 T HA 0.292 4.642 4.350 -0.001 0.000 0.283 80 T C 0.005 174.711 174.700 0.010 0.000 1.001 80 T CA -0.126 61.982 62.100 0.012 0.000 1.041 80 T CB 1.061 69.932 68.868 0.006 0.000 1.028 80 T HN 0.726 nan 8.240 nan 0.000 0.511 81 D N 0.160 120.568 120.400 0.014 0.000 2.904 81 D HA -0.149 4.490 4.640 -0.001 0.000 0.231 81 D C -0.957 175.344 176.300 0.003 0.000 1.185 81 D CA 0.495 54.503 54.000 0.013 0.000 0.783 81 D CB -1.286 39.518 40.800 0.006 0.000 0.961 81 D HN 0.639 nan 8.370 nan 0.000 0.409 82 L N 1.501 122.733 121.223 0.014 0.000 2.325 82 L HA 0.588 4.927 4.340 -0.001 0.000 0.278 82 L C 1.079 177.940 176.870 -0.015 0.000 1.023 82 L CA -0.858 53.954 54.840 -0.046 0.000 0.811 82 L CB 1.491 43.497 42.059 -0.089 0.000 1.249 82 L HN 0.047 nan 8.230 nan 0.000 0.431 83 R N 1.898 122.338 120.500 -0.100 0.000 2.873 83 R HA 0.653 4.993 4.340 -0.001 0.000 0.264 83 R C -1.628 174.569 176.300 -0.172 0.000 1.026 83 R CA -0.686 55.408 56.100 -0.009 0.000 1.002 83 R CB 1.949 32.252 30.300 0.006 0.000 1.174 83 R HN 0.264 nan 8.270 nan 0.000 0.488 84 F N 0.729 120.691 119.950 0.022 0.000 2.539 84 F HA 0.247 4.774 4.527 -0.001 0.000 0.318 84 F C 0.148 175.964 175.800 0.027 0.000 1.135 84 F CA -0.767 57.249 58.000 0.027 0.000 0.915 84 F CB 2.111 41.132 39.000 0.035 0.000 1.176 84 F HN 0.218 nan 8.300 nan 0.000 0.440 85 Q N 1.225 121.123 119.800 0.163 0.000 2.349 85 Q HA 0.028 4.368 4.340 -0.001 0.000 0.287 85 Q C 1.341 177.431 176.000 0.149 0.000 1.044 85 Q CA 0.512 56.387 55.803 0.120 0.000 0.918 85 Q CB 1.081 29.867 28.738 0.079 0.000 1.242 85 Q HN 0.865 nan 8.270 nan 0.000 0.405 86 S N 1.054 116.817 115.700 0.104 0.000 2.399 86 S HA -0.184 4.285 4.470 -0.001 0.000 0.231 86 S C 1.870 176.517 174.600 0.079 0.000 1.022 86 S CA 1.607 59.860 58.200 0.089 0.000 0.983 86 S CB -0.190 63.046 63.200 0.060 0.000 0.803 86 S HN 0.713 nan 8.310 nan 0.000 0.480 87 S N 1.619 117.362 115.700 0.071 0.000 2.423 87 S HA 0.204 4.674 4.470 -0.001 0.000 0.231 87 S C 2.061 176.710 174.600 0.082 0.000 1.014 87 S CA 0.753 58.989 58.200 0.061 0.000 0.965 87 S CB -0.836 62.392 63.200 0.047 0.000 0.785 87 S HN 0.814 nan 8.310 nan 0.000 0.495 88 A N 1.452 124.345 122.820 0.121 0.000 1.930 88 A HA 0.106 4.425 4.320 -0.001 0.000 0.217 88 A C 2.359 180.054 177.584 0.185 0.000 1.175 88 A CA 1.549 53.687 52.037 0.169 0.000 0.627 88 A CB -0.958 18.184 19.000 0.237 0.000 0.815 88 A HN 0.460 nan 8.150 nan 0.000 0.443 89 V N -0.198 119.811 119.914 0.159 0.000 2.323 89 V HA -0.247 3.873 4.120 -0.001 0.000 0.244 89 V C 2.646 178.797 176.094 0.096 0.000 1.041 89 V CA 1.800 64.168 62.300 0.113 0.000 1.025 89 V CB -0.670 31.181 31.823 0.046 0.000 0.656 89 V HN 0.467 nan 8.190 nan 0.000 0.451 90 M N 0.272 119.902 119.600 0.051 0.000 2.088 90 M HA -0.239 4.241 4.480 -0.001 0.000 0.256 90 M C 2.437 178.734 176.300 -0.004 0.000 1.071 90 M CA 2.498 57.798 55.300 -0.000 0.000 1.097 90 M CB -1.648 30.956 32.600 0.007 0.000 1.315 90 M HN 0.411 nan 8.290 nan 0.000 0.406 91 A N 0.157 122.999 122.820 0.037 0.000 1.873 91 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 91 A C 2.335 179.946 177.584 0.045 0.000 1.193 91 A CA 1.828 53.888 52.037 0.039 0.000 0.629 91 A CB -1.158 17.877 19.000 0.058 0.000 0.826 91 A HN 0.498 nan 8.150 nan 0.000 0.447 92 L N -1.016 120.268 121.223 0.101 0.000 2.129 92 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 92 L C 2.876 179.807 176.870 0.101 0.000 1.087 92 L CA 1.899 56.842 54.840 0.172 0.000 0.757 92 L CB -0.352 41.885 42.059 0.295 0.000 0.896 92 L HN 0.612 nan 8.230 nan 0.000 0.434 93 Q N -0.525 119.174 119.800 -0.168 0.000 2.062 93 Q HA -0.173 4.167 4.340 -0.001 0.000 0.196 93 Q C 2.135 177.966 176.000 -0.282 0.000 0.967 93 Q CA 0.964 56.377 55.803 -0.650 0.000 0.832 93 Q CB 0.187 28.422 28.738 -0.838 0.000 0.899 93 Q HN 0.373 nan 8.270 nan 0.000 0.442 94 E N 0.225 120.339 120.200 -0.144 0.000 2.118 94 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 94 E C 1.766 178.357 176.600 -0.016 0.000 0.992 94 E CA 1.276 57.637 56.400 -0.066 0.000 0.804 94 E CB -0.161 29.520 29.700 -0.033 0.000 0.741 94 E HN 0.457 nan 8.360 nan 0.000 0.458 95 A N 0.700 123.525 122.820 0.009 0.000 1.930 95 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 95 A C 2.472 180.106 177.584 0.084 0.000 1.176 95 A CA 1.233 53.299 52.037 0.048 0.000 0.632 95 A CB -0.215 18.813 19.000 0.047 0.000 0.819 95 A HN 0.127 nan 8.150 nan 0.000 0.445 96 S N -0.175 115.574 115.700 0.082 0.000 2.355 96 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 96 S C 1.875 176.568 174.600 0.154 0.000 1.031 96 S CA 1.460 59.749 58.200 0.148 0.000 0.993 96 S CB -0.244 63.104 63.200 0.246 0.000 0.859 96 S HN 0.687 nan 8.310 nan 0.000 0.453 97 E N 1.232 121.462 120.200 0.051 0.000 2.072 97 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 97 E C 2.399 179.041 176.600 0.070 0.000 0.982 97 E CA 0.790 57.219 56.400 0.049 0.000 0.803 97 E CB -0.257 29.428 29.700 -0.026 0.000 0.755 97 E HN 0.466 nan 8.360 nan 0.000 0.453 98 A N 1.202 124.059 122.820 0.063 0.000 1.917 98 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 98 A C 2.074 179.711 177.584 0.087 0.000 1.182 98 A CA 1.764 53.840 52.037 0.065 0.000 0.633 98 A CB -0.899 18.138 19.000 0.061 0.000 0.819 98 A HN 0.464 nan 8.150 nan 0.000 0.448 99 Y N 0.089 120.391 120.300 0.004 0.000 2.242 99 Y HA -0.071 4.478 4.550 -0.001 0.000 0.291 99 Y C 1.901 177.780 175.900 -0.035 0.000 1.137 99 Y CA 1.737 59.831 58.100 -0.011 0.000 1.181 99 Y CB -0.162 38.295 38.460 -0.005 0.000 0.989 99 Y HN 0.208 nan 8.280 nan 0.000 0.527 100 L N -1.320 119.890 121.223 -0.021 0.000 2.095 100 L HA -0.147 4.193 4.340 -0.001 0.000 0.204 100 L C 2.364 179.169 176.870 -0.107 0.000 1.080 100 L CA 0.770 55.506 54.840 -0.173 0.000 0.759 100 L CB -0.646 41.453 42.059 0.067 0.000 0.914 100 L HN 0.095 nan 8.230 nan 0.000 0.439 101 V N 0.536 120.496 119.914 0.075 0.000 2.252 101 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 101 V C 2.770 178.883 176.094 0.032 0.000 1.056 101 V CA 2.134 64.513 62.300 0.131 0.000 1.022 101 V CB -0.944 30.926 31.823 0.077 0.000 0.641 101 V HN 0.513 nan 8.190 nan 0.000 0.445 102 A N -0.624 122.153 122.820 -0.072 0.000 1.930 102 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 102 A C 2.138 179.612 177.584 -0.184 0.000 1.175 102 A CA 1.897 53.873 52.037 -0.102 0.000 0.627 102 A CB -0.531 18.409 19.000 -0.100 0.000 0.815 102 A HN 0.463 nan 8.150 nan 0.000 0.443 103 L N -1.187 119.811 121.223 -0.375 0.000 2.083 103 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 103 L C 2.155 178.823 176.870 -0.337 0.000 1.083 103 L CA 1.807 56.372 54.840 -0.458 0.000 0.752 103 L CB -0.686 40.932 42.059 -0.736 0.000 0.899 103 L HN 0.416 nan 8.230 nan 0.000 0.433 104 F N -0.003 119.875 119.950 -0.121 0.000 2.171 104 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 104 F C 2.386 178.151 175.800 -0.058 0.000 1.090 104 F CA 1.353 59.309 58.000 -0.073 0.000 1.293 104 F CB -0.370 38.595 39.000 -0.058 0.000 1.013 104 F HN 0.137 nan 8.300 nan 0.000 0.486 105 E N 0.400 120.660 120.200 0.099 0.000 2.049 105 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 105 E C 1.708 178.319 176.600 0.017 0.000 1.007 105 E CA 1.820 58.247 56.400 0.046 0.000 0.809 105 E CB -0.191 29.518 29.700 0.015 0.000 0.749 105 E HN 0.334 nan 8.360 nan 0.000 0.450 106 D N -0.540 119.844 120.400 -0.026 0.000 2.144 106 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 106 D C 1.923 178.209 176.300 -0.023 0.000 0.978 106 D CA 1.111 55.088 54.000 -0.039 0.000 0.833 106 D CB -0.468 40.287 40.800 -0.075 0.000 0.961 106 D HN 0.081 nan 8.370 nan 0.000 0.470 107 T N 0.556 115.099 114.554 -0.017 0.000 2.746 107 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 107 T C 1.745 176.474 174.700 0.049 0.000 1.039 107 T CA 1.265 63.374 62.100 0.015 0.000 1.142 107 T CB -0.259 68.634 68.868 0.043 0.000 0.866 107 T HN 0.060 nan 8.240 nan 0.000 0.444 108 N N 0.845 119.585 118.700 0.066 0.000 2.142 108 N HA 0.039 4.778 4.740 -0.001 0.000 0.186 108 N C 1.745 177.282 175.510 0.045 0.000 1.023 108 N CA 0.908 53.993 53.050 0.059 0.000 0.852 108 N CB -0.467 38.055 38.487 0.058 0.000 0.998 108 N HN 0.318 nan 8.380 nan 0.000 0.424 109 L N -0.376 120.866 121.223 0.032 0.000 2.081 109 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 109 L C 2.351 179.248 176.870 0.044 0.000 1.080 109 L CA 0.948 55.807 54.840 0.031 0.000 0.754 109 L CB -0.562 41.500 42.059 0.006 0.000 0.893 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 C N -0.512 118.805 119.300 0.028 0.000 2.446 110 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 110 C C 3.152 178.192 174.990 0.082 0.000 1.275 110 C CA 0.553 59.596 59.018 0.040 0.000 1.727 110 C CB -1.082 26.665 27.740 0.011 0.000 2.010 110 C HN 0.625 nan 8.230 nan 0.000 0.486 111 A N 0.658 123.516 122.820 0.064 0.000 1.865 111 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 111 A C 1.998 179.622 177.584 0.066 0.000 1.191 111 A CA 1.771 53.844 52.037 0.060 0.000 0.623 111 A CB -0.652 18.377 19.000 0.048 0.000 0.826 111 A HN 0.565 nan 8.150 nan 0.000 0.444 112 I N -1.358 119.253 120.570 0.068 0.000 2.264 112 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 112 I C 2.442 178.606 176.117 0.078 0.000 1.111 112 I CA 1.829 63.165 61.300 0.060 0.000 1.382 112 I CB -0.391 37.642 38.000 0.055 0.000 1.060 112 I HN 0.556 nan 8.210 nan 0.000 0.418 113 H N 0.837 119.911 119.070 0.007 0.000 2.422 113 H HA -0.068 4.488 4.556 -0.001 0.000 0.298 113 H C 1.890 177.221 175.328 0.005 0.000 1.098 113 H CA 1.442 57.493 56.048 0.005 0.000 1.315 113 H CB 0.114 29.878 29.762 0.004 0.000 1.382 113 H HN 0.322 nan 8.280 nan 0.000 0.523 114 A N 0.014 122.868 122.820 0.056 0.000 2.327 114 A HA 0.154 4.473 4.320 -0.001 0.000 0.228 114 A C 0.670 178.243 177.584 -0.019 0.000 1.275 114 A CA 0.277 52.314 52.037 -0.000 0.000 0.875 114 A CB -0.247 18.777 19.000 0.041 0.000 0.925 114 A HN 0.527 nan 8.150 nan 0.000 0.493 115 K N -1.182 119.203 120.400 -0.025 0.000 3.281 115 K HA -0.185 4.135 4.320 -0.001 0.000 0.295 115 K C 0.037 176.636 176.600 -0.002 0.000 1.233 115 K CA 1.025 57.300 56.287 -0.020 0.000 0.866 115 K CB -1.228 31.253 32.500 -0.032 0.000 1.265 115 K HN 0.644 nan 8.250 nan 0.000 0.482 116 R N -0.067 120.439 120.500 0.010 0.000 2.797 116 R HA 0.438 4.777 4.340 -0.001 0.000 0.251 116 R C 1.192 177.502 176.300 0.017 0.000 1.107 116 R CA 0.008 56.116 56.100 0.014 0.000 1.084 116 R CB 1.257 31.569 30.300 0.019 0.000 1.205 116 R HN 0.075 nan 8.270 nan 0.000 0.515 117 V N -3.103 116.819 119.914 0.015 0.000 3.252 117 V HA 0.295 4.415 4.120 -0.001 0.000 0.320 117 V C -0.339 175.763 176.094 0.014 0.000 1.459 117 V CA -0.225 62.084 62.300 0.014 0.000 1.095 117 V CB 1.016 32.844 31.823 0.009 0.000 0.997 117 V HN 0.561 nan 8.190 nan 0.000 0.469 118 T N 4.170 118.734 114.554 0.017 0.000 2.786 118 T HA 0.690 5.039 4.350 -0.001 0.000 0.283 118 T C -0.027 174.690 174.700 0.029 0.000 0.992 118 T CA -0.202 61.908 62.100 0.017 0.000 0.954 118 T CB 1.866 70.743 68.868 0.015 0.000 0.934 118 T HN 0.550 nan 8.240 nan 0.000 0.440 119 I N 1.246 121.838 120.570 0.036 0.000 2.634 119 I HA 0.593 4.762 4.170 -0.001 0.000 0.284 119 I C -0.274 175.878 176.117 0.057 0.000 1.124 119 I CA -0.335 61.002 61.300 0.061 0.000 1.417 119 I CB 0.401 38.463 38.000 0.103 0.000 1.396 119 I HN 0.496 nan 8.210 nan 0.000 0.571 120 M N 4.710 124.344 119.600 0.057 0.000 2.631 120 M HA 0.378 4.858 4.480 -0.001 0.000 0.288 120 M C -2.033 174.294 176.300 0.046 0.000 1.260 120 M CA -1.458 53.870 55.300 0.047 0.000 0.842 120 M CB 2.313 34.934 32.600 0.035 0.000 1.743 120 M HN 0.261 nan 8.290 nan 0.000 0.461 121 P HA -0.211 nan 4.420 nan 0.000 0.217 121 P C 0.698 178.011 177.300 0.022 0.000 1.148 121 P CA 1.518 64.637 63.100 0.031 0.000 0.828 121 P CB -0.138 31.578 31.700 0.027 0.000 0.783 122 K N -0.935 119.479 120.400 0.023 0.000 2.211 122 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 122 K C 1.269 177.879 176.600 0.017 0.000 1.050 122 K CA 1.414 57.713 56.287 0.019 0.000 0.945 122 K CB -0.701 31.811 32.500 0.021 0.000 0.732 122 K HN 0.071 nan 8.250 nan 0.000 0.451 123 D N 1.978 122.391 120.400 0.023 0.000 2.077 123 D HA -0.102 4.538 4.640 -0.001 0.000 0.196 123 D C 2.173 178.472 176.300 -0.001 0.000 0.986 123 D CA 1.234 55.246 54.000 0.019 0.000 0.829 123 D CB -0.288 40.533 40.800 0.036 0.000 0.983 123 D HN 0.228 nan 8.370 nan 0.000 0.453 124 I N 1.014 121.581 120.570 -0.006 0.000 2.185 124 I HA -0.334 3.836 4.170 -0.001 0.000 0.246 124 I C 2.527 178.622 176.117 -0.036 0.000 1.088 124 I CA 1.341 62.613 61.300 -0.046 0.000 1.347 124 I CB -0.363 37.604 38.000 -0.054 0.000 1.041 124 I HN 0.037 nan 8.210 nan 0.000 0.415 125 Q N 0.127 119.919 119.800 -0.013 0.000 2.084 125 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 125 Q C 2.278 178.273 176.000 -0.009 0.000 0.978 125 Q CA 1.531 57.330 55.803 -0.007 0.000 0.844 125 Q CB -0.150 28.589 28.738 0.003 0.000 0.898 125 Q HN 0.424 nan 8.270 nan 0.000 0.426 126 L N 0.059 121.276 121.223 -0.010 0.000 2.131 126 L HA 0.019 4.358 4.340 -0.001 0.000 0.206 126 L C 2.070 178.925 176.870 -0.026 0.000 1.087 126 L CA 1.559 56.391 54.840 -0.014 0.000 0.767 126 L CB -0.529 41.525 42.059 -0.009 0.000 0.917 126 L HN 0.102 nan 8.230 nan 0.000 0.441 127 A N 0.164 122.963 122.820 -0.035 0.000 1.865 127 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 127 A C 2.426 179.986 177.584 -0.040 0.000 1.191 127 A CA 2.109 54.117 52.037 -0.049 0.000 0.623 127 A CB -0.620 18.336 19.000 -0.073 0.000 0.826 127 A HN 0.517 nan 8.150 nan 0.000 0.444 128 R N -1.316 119.165 120.500 -0.032 0.000 2.115 128 R HA -0.115 4.225 4.340 -0.001 0.000 0.230 128 R C 2.420 178.720 176.300 -0.001 0.000 1.111 128 R CA 1.401 57.496 56.100 -0.009 0.000 0.976 128 R CB -0.247 30.056 30.300 0.006 0.000 0.870 128 R HN 0.498 nan 8.270 nan 0.000 0.445 129 R N 1.675 122.171 120.500 -0.006 0.000 2.066 129 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 129 R C 1.843 178.139 176.300 -0.007 0.000 1.131 129 R CA 1.561 57.659 56.100 -0.004 0.000 0.955 129 R CB -0.679 29.618 30.300 -0.004 0.000 0.851 129 R HN 0.182 nan 8.270 nan 0.000 0.432 130 I N 0.355 120.916 120.570 -0.016 0.000 2.286 130 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 130 I C 2.339 178.448 176.117 -0.014 0.000 1.115 130 I CA 1.279 62.568 61.300 -0.020 0.000 1.392 130 I CB -0.266 37.715 38.000 -0.033 0.000 1.065 130 I HN 0.177 nan 8.210 nan 0.000 0.418 131 R N 0.741 121.234 120.500 -0.012 0.000 2.193 131 R HA -0.055 4.284 4.340 -0.001 0.000 0.229 131 R C 1.369 177.674 176.300 0.008 0.000 1.110 131 R CA 0.875 56.974 56.100 -0.002 0.000 0.988 131 R CB -0.203 30.099 30.300 0.003 0.000 0.871 131 R HN 0.546 nan 8.270 nan 0.000 0.458 132 G N 0.537 109.341 108.800 0.006 0.000 2.142 132 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.225 132 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.225 132 G C 0.345 175.255 174.900 0.015 0.000 1.015 132 G CA 0.417 45.522 45.100 0.009 0.000 0.716 132 G HN 0.429 nan 8.290 nan 0.000 0.508 133 E N -0.867 119.347 120.200 0.023 0.000 2.216 133 E HA 0.126 4.476 4.350 -0.001 0.000 0.192 133 E C 2.672 179.285 176.600 0.021 0.000 0.973 133 E CA 0.370 56.789 56.400 0.031 0.000 0.851 133 E CB 0.074 29.812 29.700 0.062 0.000 0.804 133 E HN 0.502 nan 8.360 nan 0.000 0.477 134 R N 0.563 121.073 120.500 0.016 0.000 2.156 134 R HA 0.231 4.571 4.340 -0.001 0.000 0.207 134 R C 1.059 177.363 176.300 0.008 0.000 1.040 134 R CA 0.333 56.440 56.100 0.011 0.000 1.013 134 R CB 0.177 30.483 30.300 0.009 0.000 0.931 134 R HN -0.008 nan 8.270 nan 0.000 0.465 135 A N 0.000 122.824 122.820 0.006 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.039 52.037 0.004 0.000 0.836 135 A CB 0.000 19.001 19.000 0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486