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 1rr7_1_A DATA FIRST_RESID 27 DATA SEQUENCE RFPALLAELN DLLRGELSRL GVDPAHSLEI VVAICKHLGG GQVYIPRGQA DATA SEQUENCE LDSLIRDLRI WNDFNGRNVS ELTTRYGVTF NTVYKAIRRM RRLK 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.344 176.300 0.073 0.000 0.893 27 R CA 0.000 56.156 56.100 0.093 0.000 0.921 27 R CB 0.000 30.352 30.300 0.086 0.000 0.687 28 F N 1.678 121.629 119.950 0.002 0.000 2.158 28 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 28 F C -1.112 174.688 175.800 -0.000 0.000 1.060 28 F CA 1.344 59.345 58.000 0.001 0.000 1.284 28 F CB -2.067 36.934 39.000 0.001 0.000 1.035 28 F HN 0.018 nan 8.300 nan 0.000 0.496 29 P HA -0.080 nan 4.420 nan 0.000 0.218 29 P C 1.612 178.828 177.300 -0.140 0.000 1.149 29 P CA 2.409 65.291 63.100 -0.363 0.000 0.817 29 P CB -0.200 31.234 31.700 -0.443 0.000 0.785 30 A N -0.658 122.092 122.820 -0.116 0.000 1.911 30 A HA -0.019 4.301 4.320 0.000 0.000 0.212 30 A C 1.989 179.570 177.584 -0.005 0.000 1.189 30 A CA 0.879 52.886 52.037 -0.050 0.000 0.639 30 A CB -1.447 17.524 19.000 -0.048 0.000 0.839 30 A HN 0.176 nan 8.150 nan 0.000 0.449 31 L N 0.083 121.323 121.223 0.028 0.000 2.027 31 L HA -0.025 4.315 4.340 0.000 0.000 0.206 31 L C 2.012 178.915 176.870 0.056 0.000 1.074 31 L CA 1.779 56.649 54.840 0.050 0.000 0.745 31 L CB -0.850 41.258 42.059 0.081 0.000 0.898 31 L HN 0.322 nan 8.230 nan 0.000 0.433 32 L N -0.076 121.200 121.223 0.088 0.000 2.131 32 L HA -0.137 4.203 4.340 0.000 0.000 0.210 32 L C 2.743 179.639 176.870 0.043 0.000 1.092 32 L CA 1.044 55.932 54.840 0.080 0.000 0.759 32 L CB -1.069 41.066 42.059 0.128 0.000 0.903 32 L HN 0.476 nan 8.230 nan 0.000 0.435 33 A N -0.224 122.610 122.820 0.024 0.000 1.898 33 A HA -0.159 4.161 4.320 0.000 0.000 0.216 33 A C 2.219 179.809 177.584 0.010 0.000 1.181 33 A CA 1.221 53.263 52.037 0.009 0.000 0.620 33 A CB -0.246 18.749 19.000 -0.009 0.000 0.819 33 A HN 0.301 nan 8.150 nan 0.000 0.442 34 E N -0.319 119.887 120.200 0.010 0.000 2.047 34 E HA -0.167 4.183 4.350 0.000 0.000 0.191 34 E C 1.974 178.581 176.600 0.011 0.000 0.987 34 E CA 1.114 57.519 56.400 0.008 0.000 0.799 34 E CB -0.676 29.028 29.700 0.006 0.000 0.752 34 E HN 0.480 nan 8.360 nan 0.000 0.449 35 L N 2.240 123.474 121.223 0.018 0.000 2.129 35 L HA -0.182 4.158 4.340 0.000 0.000 0.212 35 L C 1.789 178.670 176.870 0.019 0.000 1.087 35 L CA 1.771 56.622 54.840 0.018 0.000 0.757 35 L CB -0.724 41.351 42.059 0.026 0.000 0.896 35 L HN 0.144 nan 8.230 nan 0.000 0.434 36 N N -1.110 117.602 118.700 0.020 0.000 2.109 36 N HA -0.188 4.552 4.740 0.000 0.000 0.188 36 N C 1.338 176.857 175.510 0.016 0.000 1.034 36 N CA 1.373 54.434 53.050 0.019 0.000 0.846 36 N CB 0.024 38.522 38.487 0.018 0.000 1.010 36 N HN 0.396 nan 8.380 nan 0.000 0.425 37 D N 1.508 121.915 120.400 0.011 0.000 2.117 37 D HA -0.166 4.474 4.640 0.000 0.000 0.197 37 D C 2.066 178.371 176.300 0.009 0.000 0.987 37 D CA 0.452 54.457 54.000 0.009 0.000 0.829 37 D CB -0.395 40.408 40.800 0.005 0.000 0.961 37 D HN 0.330 nan 8.370 nan 0.000 0.460 38 L N 0.450 121.678 121.223 0.008 0.000 2.012 38 L HA -0.174 4.166 4.340 0.000 0.000 0.210 38 L C 2.368 179.243 176.870 0.008 0.000 1.073 38 L CA 1.073 55.917 54.840 0.006 0.000 0.748 38 L CB -0.187 41.874 42.059 0.003 0.000 0.891 38 L HN 0.011 nan 8.230 nan 0.000 0.431 39 L N 0.030 121.260 121.223 0.013 0.000 2.046 39 L HA -0.208 4.132 4.340 0.000 0.000 0.208 39 L C 2.910 179.793 176.870 0.020 0.000 1.077 39 L CA 1.722 56.572 54.840 0.017 0.000 0.747 39 L CB -0.541 41.532 42.059 0.023 0.000 0.896 39 L HN 0.433 nan 8.230 nan 0.000 0.432 40 R N -0.179 120.335 120.500 0.022 0.000 2.236 40 R HA -0.016 4.324 4.340 0.000 0.000 0.208 40 R C 1.981 178.292 176.300 0.017 0.000 1.036 40 R CA 1.037 57.152 56.100 0.026 0.000 1.001 40 R CB -0.634 29.682 30.300 0.027 0.000 0.896 40 R HN 0.244 nan 8.270 nan 0.000 0.464 41 G N 1.672 110.479 108.800 0.012 0.000 2.404 41 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 41 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 41 G C 1.230 176.133 174.900 0.005 0.000 1.189 41 G CA 0.124 45.228 45.100 0.007 0.000 0.796 41 G HN 0.206 nan 8.290 nan 0.000 0.532 42 E N 0.512 120.714 120.200 0.004 0.000 2.204 42 E HA -0.028 4.322 4.350 0.000 0.000 0.195 42 E C 2.577 179.177 176.600 0.001 0.000 0.990 42 E CA 0.282 56.682 56.400 0.001 0.000 0.821 42 E CB -0.154 29.546 29.700 0.000 0.000 0.750 42 E HN 0.421 nan 8.360 nan 0.000 0.477 43 L N 0.986 122.213 121.223 0.006 0.000 1.973 43 L HA -0.182 4.158 4.340 0.000 0.000 0.208 43 L C 2.706 179.574 176.870 -0.003 0.000 1.073 43 L CA 1.658 56.500 54.840 0.003 0.000 0.746 43 L CB -0.702 41.368 42.059 0.019 0.000 0.891 43 L HN 0.156 nan 8.230 nan 0.000 0.433 44 S N 0.141 115.843 115.700 0.004 0.000 2.400 44 S HA -0.249 4.221 4.470 0.000 0.000 0.232 44 S C 2.370 176.968 174.600 -0.003 0.000 1.025 44 S CA 1.307 59.508 58.200 0.001 0.000 0.993 44 S CB -0.802 62.403 63.200 0.007 0.000 0.808 44 S HN 0.430 nan 8.310 nan 0.000 0.478 45 R N 1.046 121.544 120.500 -0.002 0.000 2.091 45 R HA 0.247 4.587 4.340 0.000 0.000 0.238 45 R C 2.688 178.983 176.300 -0.007 0.000 1.136 45 R CA 1.866 57.963 56.100 -0.004 0.000 0.959 45 R CB -2.078 28.220 30.300 -0.003 0.000 0.856 45 R HN 1.123 nan 8.270 nan 0.000 0.437 46 L N -1.034 120.183 121.223 -0.010 0.000 2.611 46 L HA 0.610 4.950 4.340 0.000 0.000 0.229 46 L C 2.208 179.066 176.870 -0.019 0.000 1.137 46 L CA 1.241 56.072 54.840 -0.014 0.000 0.901 46 L CB -1.207 40.843 42.059 -0.015 0.000 1.098 46 L HN 1.208 nan 8.230 nan 0.000 0.456 47 G N -1.496 107.294 108.800 -0.017 0.000 4.165 47 G HA2 0.064 4.024 3.960 0.000 0.000 0.211 47 G HA3 0.064 4.024 3.960 0.000 0.000 0.211 47 G C 1.104 175.986 174.900 -0.030 0.000 1.469 47 G CA 0.227 45.314 45.100 -0.021 0.000 0.964 47 G HN 2.145 nan 8.290 nan 0.000 0.613 48 V N 1.860 121.743 119.914 -0.052 0.000 2.963 48 V HA 0.259 4.379 4.120 0.000 0.000 0.282 48 V C 0.723 176.782 176.094 -0.058 0.000 1.426 48 V CA 2.032 64.276 62.300 -0.094 0.000 1.447 48 V CB -0.164 31.591 31.823 -0.114 0.000 0.849 48 V HN 1.212 nan 8.190 nan 0.000 0.500 49 D N 5.723 126.084 120.400 -0.066 0.000 2.520 49 D HA 0.165 4.805 4.640 0.000 0.000 0.243 49 D C -1.358 175.017 176.300 0.125 0.000 1.160 49 D CA -1.071 52.960 54.000 0.052 0.000 0.877 49 D CB 1.003 41.883 40.800 0.133 0.000 1.150 49 D HN 0.513 nan 8.370 nan 0.000 0.494 50 P HA -0.054 nan 4.420 nan 0.000 0.234 50 P C 0.240 177.594 177.300 0.090 0.000 1.162 50 P CA 0.767 63.911 63.100 0.073 0.000 0.759 50 P CB 0.165 31.890 31.700 0.042 0.000 0.813 51 A N -1.680 121.224 122.820 0.139 0.000 2.147 51 A HA -0.041 4.279 4.320 0.000 0.000 0.211 51 A C 1.254 178.842 177.584 0.006 0.000 1.160 51 A CA 0.628 52.699 52.037 0.057 0.000 0.781 51 A CB -0.970 18.036 19.000 0.009 0.000 0.842 51 A HN 0.192 nan 8.150 nan 0.000 0.475 52 H N 0.219 119.293 119.070 0.006 0.000 2.547 52 H HA 0.039 4.595 4.556 0.000 0.000 0.266 52 H C 2.316 177.649 175.328 0.009 0.000 0.988 52 H CA 0.696 56.748 56.048 0.008 0.000 1.147 52 H CB 0.045 29.812 29.762 0.008 0.000 1.365 52 H HN 0.631 nan 8.280 nan 0.000 0.589 53 S N 0.420 116.182 115.700 0.103 0.000 2.343 53 S HA -0.188 4.282 4.470 0.000 0.000 0.219 53 S C 2.134 176.759 174.600 0.043 0.000 1.033 53 S CA 1.080 59.318 58.200 0.063 0.000 1.014 53 S CB -0.612 62.614 63.200 0.045 0.000 0.915 53 S HN 0.299 nan 8.310 nan 0.000 0.435 54 L N 2.347 123.584 121.223 0.024 0.000 2.081 54 L HA -0.088 4.252 4.340 0.000 0.000 0.212 54 L C 2.435 179.313 176.870 0.014 0.000 1.080 54 L CA 1.918 56.766 54.840 0.013 0.000 0.754 54 L CB -1.013 41.045 42.059 -0.002 0.000 0.893 54 L HN 0.429 nan 8.230 nan 0.000 0.433 55 E N -0.741 119.467 120.200 0.013 0.000 2.110 55 E HA -0.220 4.130 4.350 0.000 0.000 0.193 55 E C 2.231 178.855 176.600 0.040 0.000 0.988 55 E CA 1.574 57.986 56.400 0.020 0.000 0.804 55 E CB -0.167 29.548 29.700 0.026 0.000 0.745 55 E HN 0.581 nan 8.360 nan 0.000 0.458 56 I N 0.246 120.846 120.570 0.050 0.000 2.333 56 I HA -0.170 4.000 4.170 0.000 0.000 0.246 56 I C 2.510 178.651 176.117 0.040 0.000 1.106 56 I CA 0.348 61.677 61.300 0.049 0.000 1.411 56 I CB -0.124 37.905 38.000 0.049 0.000 1.082 56 I HN 0.021 nan 8.210 nan 0.000 0.420 57 V N 0.753 120.687 119.914 0.034 0.000 2.490 57 V HA -0.199 3.921 4.120 0.000 0.000 0.250 57 V C 2.367 178.478 176.094 0.028 0.000 1.061 57 V CA 1.742 64.061 62.300 0.032 0.000 1.064 57 V CB 0.045 31.887 31.823 0.031 0.000 0.670 57 V HN 0.220 nan 8.190 nan 0.000 0.461 58 V N 0.568 120.496 119.914 0.024 0.000 2.358 58 V HA -0.173 3.947 4.120 0.000 0.000 0.246 58 V C 2.839 178.941 176.094 0.013 0.000 1.047 58 V CA 2.048 64.356 62.300 0.013 0.000 1.035 58 V CB -1.227 30.600 31.823 0.007 0.000 0.658 58 V HN 0.651 nan 8.190 nan 0.000 0.452 59 A N -0.054 122.787 122.820 0.034 0.000 1.898 59 A HA -0.146 4.174 4.320 0.000 0.000 0.216 59 A C 2.180 179.814 177.584 0.084 0.000 1.181 59 A CA 1.782 53.859 52.037 0.067 0.000 0.620 59 A CB -0.498 18.556 19.000 0.090 0.000 0.819 59 A HN 0.492 nan 8.150 nan 0.000 0.442 60 I N -0.478 120.129 120.570 0.061 0.000 2.099 60 I HA -0.355 3.815 4.170 0.000 0.000 0.239 60 I C 2.547 178.691 176.117 0.045 0.000 1.066 60 I CA 1.485 62.819 61.300 0.057 0.000 1.324 60 I CB -0.657 37.366 38.000 0.038 0.000 1.037 60 I HN 0.371 nan 8.210 nan 0.000 0.401 61 C N 0.439 119.752 119.300 0.021 0.000 2.425 61 C HA -0.152 4.308 4.460 0.000 0.000 0.277 61 C C 2.812 177.786 174.990 -0.025 0.000 1.280 61 C CA 0.727 59.743 59.018 -0.004 0.000 1.744 61 C CB -0.881 26.853 27.740 -0.010 0.000 1.989 61 C HN 0.392 nan 8.230 nan 0.000 0.491 62 K N 0.070 120.446 120.400 -0.040 0.000 2.025 62 K HA -0.073 4.247 4.320 0.000 0.000 0.207 62 K C 2.008 178.513 176.600 -0.159 0.000 1.049 62 K CA 1.440 57.656 56.287 -0.117 0.000 0.933 62 K CB -0.404 31.996 32.500 -0.165 0.000 0.714 62 K HN 0.567 nan 8.250 nan 0.000 0.438 63 H N -1.283 117.784 119.070 -0.005 0.000 2.525 63 H HA 0.147 4.703 4.556 -0.000 0.000 0.275 63 H C 1.558 176.883 175.328 -0.004 0.000 0.984 63 H CA 0.750 56.796 56.048 -0.003 0.000 1.264 63 H CB 0.493 30.256 29.762 0.003 0.000 1.432 63 H HN 0.079 nan 8.280 nan 0.000 0.549 64 L N -0.404 120.880 121.223 0.102 0.000 2.470 64 L HA 0.232 4.572 4.340 0.000 0.000 0.219 64 L C 1.545 178.427 176.870 0.019 0.000 1.071 64 L CA 0.214 55.088 54.840 0.057 0.000 0.850 64 L CB 0.229 42.315 42.059 0.046 0.000 1.040 64 L HN 0.112 nan 8.230 nan 0.000 0.475 65 G N -1.503 107.294 108.800 -0.004 0.000 2.647 65 G HA2 0.351 4.312 3.960 0.000 0.000 0.271 65 G HA3 0.351 4.312 3.960 0.000 0.000 0.271 65 G C 0.860 175.738 174.900 -0.035 0.000 1.300 65 G CA 0.353 45.432 45.100 -0.036 0.000 0.997 65 G HN 0.427 nan 8.290 nan 0.000 0.533 66 G N -2.093 106.673 108.800 -0.057 0.000 3.131 66 G HA2 0.292 4.252 3.960 0.000 0.000 0.198 66 G HA3 0.292 4.252 3.960 0.000 0.000 0.198 66 G C 0.669 175.540 174.900 -0.048 0.000 1.435 66 G CA 0.688 45.760 45.100 -0.047 0.000 1.016 66 G HN 1.881 nan 8.290 nan 0.000 0.499 67 G N -0.223 108.556 108.800 -0.036 0.000 3.259 67 G HA2 0.659 4.619 3.960 0.000 0.000 0.178 67 G HA3 0.659 4.619 3.960 0.000 0.000 0.178 67 G C -0.592 174.294 174.900 -0.023 0.000 1.129 67 G CA 0.573 45.657 45.100 -0.028 0.000 0.816 67 G HN 1.100 nan 8.290 nan 0.000 0.634 68 Q N -1.098 118.701 119.800 -0.001 0.000 2.348 68 Q HA 0.700 5.040 4.340 0.000 0.000 0.271 68 Q C -1.061 174.960 176.000 0.035 0.000 1.067 68 Q CA -1.023 54.789 55.803 0.015 0.000 0.839 68 Q CB 2.695 31.449 28.738 0.027 0.000 1.354 68 Q HN 0.925 nan 8.270 nan 0.000 0.447 69 V N 0.338 120.278 119.914 0.044 0.000 2.823 69 V HA 0.536 4.656 4.120 0.000 0.000 0.312 69 V C -1.783 174.368 176.094 0.095 0.000 1.072 69 V CA -0.868 61.470 62.300 0.063 0.000 0.937 69 V CB 1.824 33.667 31.823 0.033 0.000 1.013 69 V HN 0.866 nan 8.190 nan 0.000 0.430 70 Y N 5.634 125.939 120.300 0.008 0.000 2.404 70 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 70 Y C -0.054 175.851 175.900 0.009 0.000 0.970 70 Y CA -1.052 57.053 58.100 0.009 0.000 1.180 70 Y CB 0.803 39.267 38.460 0.007 0.000 1.138 70 Y HN 0.694 nan 8.280 nan 0.000 0.510 71 I N 9.820 130.053 120.570 -0.562 0.000 2.322 71 I HA 0.242 4.412 4.170 0.000 0.000 0.292 71 I C -1.885 173.810 176.117 -0.703 0.000 1.060 71 I CA -1.893 59.132 61.300 -0.459 0.000 1.309 71 I CB 0.433 38.285 38.000 -0.246 0.000 1.415 71 I HN 0.549 nan 8.210 nan 0.000 0.492 72 P HA 0.072 nan 4.420 nan 0.000 0.269 72 P C 0.245 177.438 177.300 -0.178 0.000 1.211 72 P CA -0.130 62.812 63.100 -0.263 0.000 0.781 72 P CB 0.993 32.656 31.700 -0.062 0.000 0.877 73 R N 0.832 121.287 120.500 -0.074 0.000 1.855 73 R HA 0.177 4.517 4.340 0.000 0.000 0.168 73 R C 1.690 177.976 176.300 -0.024 0.000 1.791 73 R CA 0.900 56.973 56.100 -0.045 0.000 1.428 73 R CB -0.846 29.452 30.300 -0.003 0.000 1.037 73 R HN 0.610 nan 8.270 nan 0.000 0.483 74 G N -0.033 108.765 108.800 -0.002 0.000 2.620 74 G HA2 -0.196 3.764 3.960 0.000 0.000 0.200 74 G HA3 -0.196 3.764 3.960 0.000 0.000 0.200 74 G C 1.040 175.937 174.900 -0.005 0.000 1.710 74 G CA 0.311 45.409 45.100 -0.004 0.000 0.919 74 G HN 0.493 nan 8.290 nan 0.000 0.455 75 Q N -0.245 119.556 119.800 0.002 0.000 2.112 75 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 75 Q C 2.765 178.765 176.000 -0.000 0.000 0.987 75 Q CA 2.031 57.834 55.803 -0.000 0.000 0.858 75 Q CB -0.398 28.343 28.738 0.005 0.000 0.905 75 Q HN 0.446 nan 8.270 nan 0.000 0.420 76 A N 0.457 123.285 122.820 0.014 0.000 1.908 76 A HA -0.200 4.120 4.320 0.000 0.000 0.218 76 A C 1.964 179.548 177.584 0.001 0.000 1.181 76 A CA 1.497 53.546 52.037 0.020 0.000 0.627 76 A CB -0.778 18.254 19.000 0.053 0.000 0.818 76 A HN 0.507 nan 8.150 nan 0.000 0.445 77 L N 0.173 121.389 121.223 -0.011 0.000 2.027 77 L HA -0.145 4.195 4.340 0.000 0.000 0.206 77 L C 1.667 178.509 176.870 -0.046 0.000 1.074 77 L CA 2.607 57.427 54.840 -0.033 0.000 0.745 77 L CB -0.702 41.331 42.059 -0.043 0.000 0.898 77 L HN 0.363 nan 8.230 nan 0.000 0.433 78 D N -0.747 119.630 120.400 -0.039 0.000 2.149 78 D HA -0.158 4.482 4.640 0.000 0.000 0.198 78 D C 2.193 178.457 176.300 -0.060 0.000 0.990 78 D CA 1.546 55.518 54.000 -0.048 0.000 0.839 78 D CB -0.074 40.706 40.800 -0.033 0.000 0.948 78 D HN 0.385 nan 8.370 nan 0.000 0.460 79 S N 0.613 116.284 115.700 -0.047 0.000 2.383 79 S HA -0.061 4.409 4.470 0.000 0.000 0.227 79 S C 1.810 176.362 174.600 -0.080 0.000 1.026 79 S CA 0.136 58.305 58.200 -0.053 0.000 0.981 79 S CB -0.047 63.137 63.200 -0.027 0.000 0.818 79 S HN 0.245 nan 8.310 nan 0.000 0.472 80 L N 1.724 122.902 121.223 -0.076 0.000 2.072 80 L HA -0.021 4.319 4.340 0.000 0.000 0.205 80 L C 1.889 178.626 176.870 -0.222 0.000 1.079 80 L CA 1.649 56.422 54.840 -0.110 0.000 0.752 80 L CB -0.945 41.081 42.059 -0.055 0.000 0.906 80 L HN 0.226 nan 8.230 nan 0.000 0.436 81 I N 0.416 120.880 120.570 -0.177 0.000 2.208 81 I HA -0.298 3.872 4.170 0.000 0.000 0.245 81 I C 2.785 178.744 176.117 -0.263 0.000 1.097 81 I CA 1.285 62.461 61.300 -0.206 0.000 1.363 81 I CB -1.151 36.769 38.000 -0.133 0.000 1.051 81 I HN 0.423 nan 8.210 nan 0.000 0.413 82 R N 1.098 121.467 120.500 -0.218 0.000 2.080 82 R HA -0.207 4.133 4.340 0.000 0.000 0.236 82 R C 1.815 177.907 176.300 -0.347 0.000 1.137 82 R CA 2.185 58.139 56.100 -0.242 0.000 0.943 82 R CB -0.203 30.000 30.300 -0.161 0.000 0.846 82 R HN 0.296 nan 8.270 nan 0.000 0.431 83 D N 0.838 121.043 120.400 -0.324 0.000 2.178 83 D HA -0.166 4.474 4.640 0.000 0.000 0.201 83 D C 1.993 177.802 176.300 -0.818 0.000 0.980 83 D CA 0.782 54.571 54.000 -0.353 0.000 0.842 83 D CB -0.191 40.539 40.800 -0.116 0.000 0.948 83 D HN 0.292 nan 8.370 nan 0.000 0.472 84 L N 0.423 120.980 121.223 -1.111 0.000 2.027 84 L HA -0.138 4.202 4.340 0.000 0.000 0.206 84 L C 2.643 178.960 176.870 -0.922 0.000 1.074 84 L CA 1.015 54.919 54.840 -1.560 0.000 0.745 84 L CB -0.026 41.491 42.059 -0.903 0.000 0.898 84 L HN -0.058 nan 8.230 nan 0.000 0.433 85 R N 0.056 120.206 120.500 -0.583 0.000 2.081 85 R HA -0.185 4.155 4.340 0.000 0.000 0.235 85 R C 2.230 178.252 176.300 -0.464 0.000 1.131 85 R CA 1.663 57.514 56.100 -0.415 0.000 0.960 85 R CB -0.219 29.866 30.300 -0.358 0.000 0.856 85 R HN 0.363 nan 8.270 nan 0.000 0.436 86 I N -0.097 120.125 120.570 -0.581 0.000 2.163 86 I HA -0.263 3.907 4.170 0.000 0.000 0.240 86 I C 2.227 178.302 176.117 -0.069 0.000 1.081 86 I CA 1.336 62.367 61.300 -0.448 0.000 1.353 86 I CB -0.577 37.199 38.000 -0.373 0.000 1.054 86 I HN 0.415 nan 8.210 nan 0.000 0.407 87 W N 1.837 123.073 121.300 -0.107 0.000 2.468 87 W HA -0.073 4.587 4.660 -0.000 0.000 0.262 87 W C 1.588 178.151 176.519 0.073 0.000 1.241 87 W CA 0.415 57.755 57.345 -0.008 0.000 1.232 87 W CB -1.404 28.027 29.460 -0.047 0.000 1.124 87 W HN 0.020 nan 8.180 nan 0.000 0.597 88 N N 0.686 119.494 118.700 0.180 0.000 2.446 88 N HA -0.101 4.639 4.740 0.000 0.000 0.179 88 N C 0.392 176.007 175.510 0.175 0.000 1.054 88 N CA 1.353 54.516 53.050 0.188 0.000 0.905 88 N CB -0.248 38.253 38.487 0.024 0.000 0.973 88 N HN 0.185 nan 8.380 nan 0.000 0.448 89 D N -0.851 119.666 120.400 0.194 0.000 2.367 89 D HA 0.027 4.667 4.640 0.000 0.000 0.207 89 D C -0.151 176.311 176.300 0.271 0.000 1.034 89 D CA -0.132 54.000 54.000 0.219 0.000 0.861 89 D CB 0.036 41.014 40.800 0.297 0.000 0.943 89 D HN 0.050 nan 8.370 nan 0.000 0.515 90 F N 2.085 122.112 119.950 0.127 0.000 2.495 90 F HA 0.142 4.669 4.527 0.000 0.000 0.365 90 F C 1.197 177.049 175.800 0.088 0.000 1.090 90 F CA -0.344 57.722 58.000 0.110 0.000 1.235 90 F CB 0.353 39.420 39.000 0.113 0.000 1.119 90 F HN -0.014 nan 8.300 nan 0.000 0.562 91 N N 2.725 121.154 118.700 -0.452 0.000 2.170 91 N HA 0.320 5.060 4.740 0.000 0.000 0.222 91 N C 0.901 175.993 175.510 -0.697 0.000 1.218 91 N CA 0.203 52.994 53.050 -0.432 0.000 0.889 91 N CB 0.799 39.184 38.487 -0.170 0.000 1.083 91 N HN 0.833 nan 8.380 nan 0.000 0.520 92 G N 1.606 109.457 108.800 -1.582 0.000 2.238 92 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 92 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 92 G C 0.642 175.372 174.900 -0.284 0.000 0.996 92 G CA -0.019 44.494 45.100 -0.978 0.000 0.632 92 G HN 0.425 nan 8.290 nan 0.000 0.503 93 R N -0.016 120.404 120.500 -0.134 0.000 2.494 93 R HA 0.211 4.551 4.340 0.000 0.000 0.400 93 R C 0.564 176.970 176.300 0.178 0.000 0.856 93 R CA 0.380 56.546 56.100 0.110 0.000 1.112 93 R CB 0.029 30.352 30.300 0.039 0.000 1.697 93 R HN 0.308 nan 8.270 nan 0.000 0.544 94 N N -0.192 118.662 118.700 0.256 0.000 2.389 94 N HA 0.035 4.775 4.740 0.000 0.000 0.260 94 N C 0.708 176.396 175.510 0.298 0.000 1.191 94 N CA -0.230 52.962 53.050 0.236 0.000 0.885 94 N CB 0.377 38.967 38.487 0.172 0.000 1.162 94 N HN -0.113 nan 8.380 nan 0.000 0.512 95 V N 0.184 120.304 119.914 0.343 0.000 2.392 95 V HA -0.246 3.874 4.120 0.000 0.000 0.249 95 V C 2.537 178.769 176.094 0.229 0.000 1.059 95 V CA 2.176 64.629 62.300 0.256 0.000 1.051 95 V CB -0.724 31.248 31.823 0.249 0.000 0.658 95 V HN 0.561 nan 8.190 nan 0.000 0.455 96 S N -0.607 115.220 115.700 0.213 0.000 2.368 96 S HA -0.285 4.185 4.470 0.000 0.000 0.225 96 S C 2.098 176.776 174.600 0.130 0.000 1.030 96 S CA 2.118 60.415 58.200 0.163 0.000 0.999 96 S CB -0.282 62.990 63.200 0.119 0.000 0.844 96 S HN 0.776 nan 8.310 nan 0.000 0.459 97 E N 0.271 120.548 120.200 0.128 0.000 2.106 97 E HA -0.101 4.249 4.350 0.000 0.000 0.192 97 E C 2.089 178.752 176.600 0.106 0.000 0.984 97 E CA 1.150 57.608 56.400 0.096 0.000 0.806 97 E CB -0.236 29.520 29.700 0.093 0.000 0.750 97 E HN 0.597 nan 8.360 nan 0.000 0.458 98 L N 0.905 122.231 121.223 0.172 0.000 2.093 98 L HA -0.134 4.206 4.340 0.000 0.000 0.208 98 L C 2.930 179.935 176.870 0.226 0.000 1.085 98 L CA 1.649 56.636 54.840 0.244 0.000 0.755 98 L CB -0.884 41.337 42.059 0.269 0.000 0.904 98 L HN 0.342 nan 8.230 nan 0.000 0.435 99 T N -4.720 109.934 114.554 0.167 0.000 2.867 99 T HA -0.142 4.208 4.350 0.000 0.000 0.268 99 T C 1.776 176.537 174.700 0.101 0.000 1.057 99 T CA 1.658 63.846 62.100 0.145 0.000 1.136 99 T CB -0.485 68.475 68.868 0.153 0.000 0.874 99 T HN 0.179 nan 8.240 nan 0.000 0.466 100 T N 1.213 115.808 114.554 0.068 0.000 2.851 100 T HA 0.096 4.446 4.350 0.000 0.000 0.262 100 T C 2.036 176.712 174.700 -0.041 0.000 1.043 100 T CA 1.073 63.185 62.100 0.021 0.000 1.140 100 T CB -0.191 68.687 68.868 0.017 0.000 0.872 100 T HN 0.443 nan 8.240 nan 0.000 0.446 101 R N -0.139 120.296 120.500 -0.109 0.000 2.090 101 R HA -0.017 4.323 4.340 0.000 0.000 0.228 101 R C 1.359 177.382 176.300 -0.462 0.000 1.110 101 R CA 1.399 57.304 56.100 -0.326 0.000 0.973 101 R CB -0.187 29.812 30.300 -0.503 0.000 0.869 101 R HN 0.446 nan 8.270 nan 0.000 0.440 102 Y N -0.826 119.483 120.300 0.015 0.000 2.457 102 Y HA 0.311 4.861 4.550 0.000 0.000 0.263 102 Y C 1.260 177.163 175.900 0.005 0.000 1.164 102 Y CA 0.167 58.270 58.100 0.004 0.000 1.274 102 Y CB 1.037 39.494 38.460 -0.005 0.000 1.097 102 Y HN 0.330 nan 8.280 nan 0.000 0.523 103 G N 1.356 110.213 108.800 0.094 0.000 2.249 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 103 G C -0.027 174.919 174.900 0.078 0.000 1.036 103 G CA 0.502 45.643 45.100 0.069 0.000 0.824 103 G HN 0.403 nan 8.290 nan 0.000 0.504 104 V N -3.438 116.535 119.914 0.098 0.000 3.126 104 V HA 0.965 5.085 4.120 0.000 0.000 0.314 104 V C 0.749 176.893 176.094 0.084 0.000 1.138 104 V CA -0.130 62.216 62.300 0.077 0.000 1.034 104 V CB 1.431 33.291 31.823 0.062 0.000 1.075 104 V HN 1.148 nan 8.190 nan 0.000 0.442 105 T N -1.277 113.323 114.554 0.077 0.000 2.813 105 T HA 0.289 4.639 4.350 0.000 0.000 0.297 105 T C 0.712 175.490 174.700 0.131 0.000 1.036 105 T CA 0.598 62.764 62.100 0.110 0.000 1.044 105 T CB 0.518 69.448 68.868 0.103 0.000 0.993 105 T HN 0.922 nan 8.240 nan 0.000 0.535 106 F N 1.923 121.901 119.950 0.046 0.000 2.126 106 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 106 F C 2.227 178.072 175.800 0.075 0.000 1.096 106 F CA 2.011 60.043 58.000 0.053 0.000 1.255 106 F CB -0.737 38.284 39.000 0.034 0.000 0.997 106 F HN 0.699 nan 8.300 nan 0.000 0.479 107 N N -0.327 118.441 118.700 0.113 0.000 2.069 107 N HA -0.188 4.552 4.740 0.000 0.000 0.191 107 N C 1.725 177.207 175.510 -0.046 0.000 1.031 107 N CA 2.360 55.435 53.050 0.042 0.000 0.852 107 N CB -0.588 37.976 38.487 0.128 0.000 1.018 107 N HN 0.335 nan 8.380 nan 0.000 0.423 108 T N -0.514 114.022 114.554 -0.029 0.000 2.746 108 T HA -0.079 4.271 4.350 0.000 0.000 0.267 108 T C 1.935 176.568 174.700 -0.112 0.000 1.039 108 T CA 1.279 63.349 62.100 -0.051 0.000 1.142 108 T CB -0.388 68.468 68.868 -0.020 0.000 0.866 108 T HN 0.024 nan 8.240 nan 0.000 0.444 109 V N 0.520 120.349 119.914 -0.142 0.000 2.343 109 V HA -0.155 3.965 4.120 0.000 0.000 0.247 109 V C 2.052 177.971 176.094 -0.291 0.000 1.051 109 V CA 1.574 63.761 62.300 -0.187 0.000 1.036 109 V CB -0.716 31.019 31.823 -0.148 0.000 0.654 109 V HN 0.527 nan 8.190 nan 0.000 0.451 110 Y N 1.221 121.208 120.300 -0.522 0.000 2.274 110 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 110 Y C 2.366 178.096 175.900 -0.283 0.000 1.145 110 Y CA 1.632 59.429 58.100 -0.505 0.000 1.203 110 Y CB -0.215 37.838 38.460 -0.679 0.000 0.984 110 Y HN 0.181 nan 8.280 nan 0.000 0.533 111 K N -0.211 119.953 120.400 -0.392 0.000 2.097 111 K HA -0.055 4.265 4.320 0.000 0.000 0.205 111 K C 2.350 178.782 176.600 -0.281 0.000 1.050 111 K CA 0.952 57.029 56.287 -0.350 0.000 0.938 111 K CB -0.270 32.145 32.500 -0.142 0.000 0.718 111 K HN 0.370 nan 8.250 nan 0.000 0.442 112 A N 1.436 124.137 122.820 -0.198 0.000 1.898 112 A HA -0.145 4.176 4.320 0.000 0.000 0.216 112 A C 2.000 179.558 177.584 -0.043 0.000 1.181 112 A CA 1.162 53.179 52.037 -0.035 0.000 0.620 112 A CB -0.417 18.563 19.000 -0.032 0.000 0.819 112 A HN 0.076 nan 8.150 nan 0.000 0.442 113 I N -0.200 120.212 120.570 -0.264 0.000 2.142 113 I HA -0.211 3.959 4.170 0.000 0.000 0.240 113 I C 2.503 178.392 176.117 -0.381 0.000 1.078 113 I CA 1.864 62.952 61.300 -0.354 0.000 1.343 113 I CB -1.329 36.320 38.000 -0.585 0.000 1.046 113 I HN 0.437 nan 8.210 nan 0.000 0.405 114 R N 0.721 120.890 120.500 -0.551 0.000 2.200 114 R HA -0.181 4.159 4.340 0.000 0.000 0.234 114 R C 2.401 178.517 176.300 -0.308 0.000 1.127 114 R CA 1.193 57.015 56.100 -0.463 0.000 0.989 114 R CB -0.102 29.825 30.300 -0.621 0.000 0.869 114 R HN 0.257 nan 8.270 nan 0.000 0.459 115 R N -0.146 120.187 120.500 -0.278 0.000 2.075 115 R HA -0.047 4.293 4.340 0.000 0.000 0.226 115 R C 2.367 178.365 176.300 -0.504 0.000 1.114 115 R CA 1.283 57.243 56.100 -0.234 0.000 0.972 115 R CB -0.161 30.131 30.300 -0.014 0.000 0.869 115 R HN 0.251 nan 8.270 nan 0.000 0.437 116 M N 0.626 119.725 119.600 -0.835 0.000 2.065 116 M HA -0.253 4.228 4.480 0.000 0.000 0.259 116 M C 1.978 177.922 176.300 -0.592 0.000 1.069 116 M CA 1.838 56.390 55.300 -1.247 0.000 1.110 116 M CB -0.217 31.664 32.600 -1.198 0.000 1.328 116 M HN 0.102 nan 8.290 nan 0.000 0.405 117 R N -0.402 119.866 120.500 -0.385 0.000 2.113 117 R HA -0.195 4.145 4.340 0.000 0.000 0.244 117 R C 2.280 178.468 176.300 -0.187 0.000 1.142 117 R CA 2.109 58.074 56.100 -0.225 0.000 0.953 117 R CB -0.491 29.716 30.300 -0.155 0.000 0.860 117 R HN 0.514 nan 8.270 nan 0.000 0.438 118 R N 0.822 121.205 120.500 -0.195 0.000 2.090 118 R HA -0.050 4.290 4.340 0.000 0.000 0.228 118 R C 0.396 176.620 176.300 -0.128 0.000 1.110 118 R CA 0.440 56.459 56.100 -0.136 0.000 0.973 118 R CB -0.542 29.689 30.300 -0.116 0.000 0.869 118 R HN 0.097 nan 8.270 nan 0.000 0.440 119 L N 1.338 122.458 121.223 -0.172 0.000 2.534 119 L HA 0.164 4.504 4.340 0.000 0.000 0.271 119 L C -0.035 176.770 176.870 -0.109 0.000 1.178 119 L CA 0.028 54.791 54.840 -0.128 0.000 0.907 119 L CB 0.063 42.036 42.059 -0.143 0.000 1.164 119 L HN -0.292 nan 8.230 nan 0.000 0.482 120 K N 0.000 120.360 120.400 -0.067 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 120 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543