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 3hdv_1_A DATA FIRST_RESID 68 DATA SEQUENCE RPLVLVVDDN AVNREALILY LKSRGIDAVG ADGAEEARLY LHYQKRIGLX DATA SEQUENCE ITDLRXQPES GLDLIRTIRA SERAALSIIV VSGDTDVEEA VDVXHLGVVD DATA SEQUENCE FLLKPVDLGK LLELVNKELK 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 68 R HA 0.000 nan 4.340 nan 0.000 0.208 68 R C 0.000 176.290 176.300 -0.017 0.000 0.893 68 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 68 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 69 P HA 0.227 nan 4.420 nan 0.000 0.275 69 P C -1.201 176.077 177.300 -0.038 0.000 1.228 69 P CA -0.600 62.484 63.100 -0.028 0.000 0.786 69 P CB 0.921 32.605 31.700 -0.025 0.000 0.927 70 L N 3.093 124.286 121.223 -0.050 0.000 2.354 70 L HA 0.463 4.807 4.340 0.007 0.000 0.269 70 L C -0.824 175.997 176.870 -0.082 0.000 1.005 70 L CA -0.873 53.925 54.840 -0.070 0.000 0.819 70 L CB 2.250 44.257 42.059 -0.087 0.000 1.311 70 L HN 0.100 nan 8.230 nan 0.000 0.423 71 V N 4.704 124.565 119.914 -0.090 0.000 2.435 71 V HA 0.453 4.577 4.120 0.007 0.000 0.290 71 V C -0.516 175.498 176.094 -0.134 0.000 1.030 71 V CA -0.703 61.542 62.300 -0.091 0.000 0.881 71 V CB 1.617 33.403 31.823 -0.062 0.000 0.983 71 V HN 0.625 nan 8.190 nan 0.000 0.445 72 L N 6.690 127.826 121.223 -0.144 0.000 2.282 72 L HA 0.673 5.017 4.340 0.007 0.000 0.288 72 L C -0.486 176.308 176.870 -0.126 0.000 1.033 72 L CA 0.194 54.918 54.840 -0.194 0.000 0.807 72 L CB 1.606 43.540 42.059 -0.207 0.000 1.209 72 L HN 0.432 nan 8.230 nan 0.000 0.423 73 V N 5.992 125.834 119.914 -0.119 0.000 2.417 73 V HA 0.544 4.668 4.120 0.007 0.000 0.291 73 V C -0.473 175.589 176.094 -0.054 0.000 1.024 73 V CA -0.612 61.646 62.300 -0.071 0.000 0.861 73 V CB 1.736 33.528 31.823 -0.052 0.000 0.985 73 V HN 0.553 nan 8.190 nan 0.000 0.436 74 V N 3.822 123.712 119.914 -0.040 0.000 2.444 74 V HA 0.727 4.851 4.120 0.007 0.000 0.294 74 V C -0.822 175.260 176.094 -0.020 0.000 1.022 74 V CA -0.358 61.929 62.300 -0.020 0.000 0.850 74 V CB 1.761 33.576 31.823 -0.014 0.000 0.992 74 V HN 0.941 nan 8.190 nan 0.000 0.426 75 D N 2.560 122.956 120.400 -0.008 0.000 2.812 75 D HA 0.163 4.807 4.640 0.007 0.000 0.210 75 D C -0.079 176.223 176.300 0.002 0.000 1.260 75 D CA -0.330 53.664 54.000 -0.010 0.000 0.817 75 D CB 2.273 43.063 40.800 -0.016 0.000 1.694 75 D HN 0.623 nan 8.370 nan 0.000 0.530 76 D N 1.526 121.927 120.400 0.002 0.000 2.355 76 D HA -0.069 4.575 4.640 0.007 0.000 0.218 76 D C 0.176 176.480 176.300 0.006 0.000 1.004 76 D CA -0.004 54.001 54.000 0.008 0.000 0.880 76 D CB 0.021 40.825 40.800 0.008 0.000 0.911 76 D HN 0.146 nan 8.370 nan 0.000 0.528 77 N N 0.737 119.438 118.700 0.001 0.000 2.439 77 N HA 0.228 4.973 4.740 0.007 0.000 0.243 77 N C 0.825 176.337 175.510 0.003 0.000 1.088 77 N CA 0.084 53.134 53.050 0.001 0.000 0.940 77 N CB 1.340 39.824 38.487 -0.004 0.000 1.180 77 N HN 0.079 nan 8.380 nan 0.000 0.505 78 A N 3.625 126.450 122.820 0.008 0.000 1.933 78 A HA -0.098 4.226 4.320 0.007 0.000 0.218 78 A C 2.011 179.600 177.584 0.009 0.000 1.175 78 A CA 1.290 53.334 52.037 0.011 0.000 0.628 78 A CB -0.267 18.742 19.000 0.014 0.000 0.814 78 A HN 0.500 nan 8.150 nan 0.000 0.444 79 V N 0.821 120.739 119.914 0.006 0.000 2.307 79 V HA -0.229 3.895 4.120 0.007 0.000 0.245 79 V C 2.276 178.371 176.094 0.002 0.000 1.045 79 V CA 2.082 64.385 62.300 0.005 0.000 1.024 79 V CB -0.944 30.881 31.823 0.003 0.000 0.651 79 V HN 0.542 nan 8.190 nan 0.000 0.449 80 N N 0.193 118.892 118.700 -0.003 0.000 2.120 80 N HA -0.167 4.577 4.740 0.007 0.000 0.188 80 N C 1.934 177.440 175.510 -0.007 0.000 1.024 80 N CA 1.472 54.517 53.050 -0.009 0.000 0.852 80 N CB -0.466 38.011 38.487 -0.016 0.000 1.003 80 N HN 0.431 nan 8.380 nan 0.000 0.424 81 R N 1.121 121.619 120.500 -0.004 0.000 2.070 81 R HA -0.084 4.261 4.340 0.007 0.000 0.233 81 R C 1.529 177.831 176.300 0.004 0.000 1.137 81 R CA 1.252 57.350 56.100 -0.003 0.000 0.945 81 R CB 0.059 30.360 30.300 0.001 0.000 0.845 81 R HN 0.132 nan 8.270 nan 0.000 0.430 82 E N 0.175 120.381 120.200 0.010 0.000 2.110 82 E HA -0.159 4.196 4.350 0.007 0.000 0.193 82 E C 1.818 178.432 176.600 0.022 0.000 0.988 82 E CA 1.256 57.665 56.400 0.015 0.000 0.804 82 E CB -0.199 29.511 29.700 0.016 0.000 0.745 82 E HN 0.478 nan 8.360 nan 0.000 0.458 83 A N 1.004 123.837 122.820 0.021 0.000 1.969 83 A HA -0.121 4.204 4.320 0.007 0.000 0.218 83 A C 2.193 179.810 177.584 0.056 0.000 1.169 83 A CA 0.966 53.023 52.037 0.033 0.000 0.635 83 A CB -0.386 18.624 19.000 0.017 0.000 0.810 83 A HN 0.228 nan 8.150 nan 0.000 0.445 84 L N -0.197 121.048 121.223 0.036 0.000 2.072 84 L HA 0.027 4.371 4.340 0.007 0.000 0.205 84 L C 2.121 179.039 176.870 0.081 0.000 1.079 84 L CA 1.466 56.341 54.840 0.058 0.000 0.752 84 L CB -0.485 41.581 42.059 0.013 0.000 0.906 84 L HN 0.393 nan 8.230 nan 0.000 0.436 85 I N -0.905 119.688 120.570 0.038 0.000 2.208 85 I HA -0.292 3.882 4.170 0.007 0.000 0.245 85 I C 2.327 178.461 176.117 0.028 0.000 1.097 85 I CA 1.205 62.516 61.300 0.019 0.000 1.363 85 I CB -0.385 37.614 38.000 -0.002 0.000 1.051 85 I HN 0.341 nan 8.210 nan 0.000 0.413 86 L N -0.049 121.200 121.223 0.043 0.000 2.056 86 L HA -0.258 4.086 4.340 0.007 0.000 0.207 86 L C 2.425 179.318 176.870 0.037 0.000 1.078 86 L CA 1.879 56.739 54.840 0.034 0.000 0.749 86 L CB -1.008 41.075 42.059 0.041 0.000 0.901 86 L HN 0.231 nan 8.230 nan 0.000 0.433 87 Y N -0.287 120.004 120.300 -0.016 0.000 2.128 87 Y HA -0.272 4.280 4.550 0.003 0.000 0.284 87 Y C 2.294 178.183 175.900 -0.018 0.000 1.154 87 Y CA 2.169 60.260 58.100 -0.016 0.000 1.149 87 Y CB -0.299 38.151 38.460 -0.016 0.000 0.976 87 Y HN 0.192 nan 8.280 nan 0.000 0.505 88 L N 0.139 121.390 121.223 0.047 0.000 1.990 88 L HA -0.326 4.018 4.340 0.007 0.000 0.213 88 L C 2.469 179.271 176.870 -0.113 0.000 1.072 88 L CA 2.067 56.888 54.840 -0.032 0.000 0.755 88 L CB -0.669 41.400 42.059 0.016 0.000 0.889 88 L HN 0.163 nan 8.230 nan 0.000 0.432 89 K N -0.016 120.335 120.400 -0.082 0.000 2.074 89 K HA -0.218 4.106 4.320 0.007 0.000 0.209 89 K C 2.254 178.781 176.600 -0.122 0.000 1.048 89 K CA 1.885 58.122 56.287 -0.082 0.000 0.926 89 K CB -0.390 32.079 32.500 -0.051 0.000 0.713 89 K HN 0.420 nan 8.250 nan 0.000 0.444 90 S N 0.661 116.252 115.700 -0.182 0.000 2.469 90 S HA -0.086 4.388 4.470 0.007 0.000 0.238 90 S C 1.482 175.933 174.600 -0.248 0.000 0.998 90 S CA 0.755 58.825 58.200 -0.218 0.000 0.957 90 S CB -0.001 63.034 63.200 -0.275 0.000 0.764 90 S HN 0.161 nan 8.310 nan 0.000 0.514 91 R N 0.412 120.747 120.500 -0.275 0.000 2.468 91 R HA 0.348 4.692 4.340 0.007 0.000 0.280 91 R C 1.457 177.682 176.300 -0.125 0.000 0.963 91 R CA 0.452 56.416 56.100 -0.226 0.000 1.083 91 R CB -0.357 29.777 30.300 -0.278 0.000 1.200 91 R HN 0.598 nan 8.270 nan 0.000 0.541 92 G N 1.084 109.821 108.800 -0.106 0.000 2.157 92 G HA2 -0.198 3.766 3.960 0.007 0.000 0.239 92 G HA3 -0.198 3.766 3.960 0.007 0.000 0.239 92 G C -0.009 174.857 174.900 -0.057 0.000 0.982 92 G CA -0.350 44.709 45.100 -0.069 0.000 0.650 92 G HN 0.163 nan 8.290 nan 0.000 0.527 93 I N 1.532 122.064 120.570 -0.064 0.000 2.330 93 I HA 0.340 4.514 4.170 0.007 0.000 0.289 93 I C -0.087 176.002 176.117 -0.047 0.000 1.001 93 I CA -1.235 60.036 61.300 -0.048 0.000 1.193 93 I CB 1.226 39.202 38.000 -0.041 0.000 1.345 93 I HN 0.015 nan 8.210 nan 0.000 0.461 94 D N 5.469 125.843 120.400 -0.042 0.000 2.382 94 D HA 0.573 5.217 4.640 0.007 0.000 0.245 94 D C -0.399 175.868 176.300 -0.054 0.000 1.120 94 D CA 0.270 54.244 54.000 -0.043 0.000 0.890 94 D CB 1.313 42.092 40.800 -0.036 0.000 1.201 94 D HN 0.717 nan 8.370 nan 0.000 0.433 95 A N 1.955 124.740 122.820 -0.059 0.000 2.594 95 A HA 0.685 5.009 4.320 0.007 0.000 0.295 95 A C -1.030 176.494 177.584 -0.101 0.000 1.071 95 A CA -0.517 51.471 52.037 -0.082 0.000 0.685 95 A CB 1.314 20.279 19.000 -0.058 0.000 1.285 95 A HN 0.522 nan 8.150 nan 0.000 0.405 96 V N -1.666 118.145 119.914 -0.171 0.000 3.160 96 V HA 1.026 5.150 4.120 0.007 0.000 0.310 96 V C 0.175 176.133 176.094 -0.226 0.000 1.181 96 V CA -0.253 61.920 62.300 -0.211 0.000 1.047 96 V CB 1.416 32.996 31.823 -0.405 0.000 1.068 96 V HN 1.792 nan 8.190 nan 0.000 0.441 97 G N -0.460 108.257 108.800 -0.138 0.000 2.453 97 G HA2 0.905 4.869 3.960 0.007 0.000 0.323 97 G HA3 0.905 4.869 3.960 0.007 0.000 0.323 97 G C -0.828 174.094 174.900 0.037 0.000 1.198 97 G CA -0.405 44.663 45.100 -0.053 0.000 0.959 97 G HN 1.636 nan 8.290 nan 0.000 0.482 98 A N 0.750 123.600 122.820 0.050 0.000 2.414 98 A HA 0.619 4.943 4.320 0.007 0.000 0.306 98 A C 0.212 177.840 177.584 0.073 0.000 1.054 98 A CA -0.436 51.679 52.037 0.130 0.000 0.724 98 A CB 1.714 20.805 19.000 0.151 0.000 1.267 98 A HN 0.677 nan 8.150 nan 0.000 0.418 99 D N 0.830 121.274 120.400 0.074 0.000 2.340 99 D HA 0.410 5.055 4.640 0.007 0.000 0.220 99 D C 0.578 176.899 176.300 0.035 0.000 1.039 99 D CA 0.825 54.852 54.000 0.045 0.000 0.866 99 D CB 0.346 41.171 40.800 0.042 0.000 0.913 99 D HN 1.017 nan 8.370 nan 0.000 0.523 100 G N -1.619 107.206 108.800 0.041 0.000 2.321 100 G HA2 0.410 4.374 3.960 0.007 0.000 0.296 100 G HA3 0.410 4.374 3.960 0.007 0.000 0.296 100 G C 0.445 175.367 174.900 0.036 0.000 1.287 100 G CA -0.202 44.916 45.100 0.030 0.000 0.846 100 G HN 0.174 nan 8.290 nan 0.000 0.508 101 A N -0.533 122.304 122.820 0.028 0.000 1.883 101 A HA -0.034 4.290 4.320 0.007 0.000 0.217 101 A C 1.973 179.580 177.584 0.038 0.000 1.186 101 A CA 2.559 54.614 52.037 0.030 0.000 0.624 101 A CB -0.675 18.339 19.000 0.023 0.000 0.822 101 A HN 0.783 nan 8.150 nan 0.000 0.444 102 E N -0.561 119.660 120.200 0.034 0.000 2.051 102 E HA -0.252 4.102 4.350 0.007 0.000 0.192 102 E C 2.083 178.713 176.600 0.049 0.000 0.991 102 E CA 1.413 57.833 56.400 0.033 0.000 0.799 102 E CB -0.176 29.537 29.700 0.022 0.000 0.748 102 E HN 0.761 nan 8.360 nan 0.000 0.449 103 E N -0.092 120.144 120.200 0.060 0.000 2.110 103 E HA -0.197 4.158 4.350 0.007 0.000 0.193 103 E C 1.889 178.577 176.600 0.146 0.000 0.988 103 E CA 1.038 57.491 56.400 0.088 0.000 0.804 103 E CB -0.126 29.633 29.700 0.097 0.000 0.745 103 E HN 0.320 nan 8.360 nan 0.000 0.458 104 A N 1.264 124.159 122.820 0.125 0.000 1.877 104 A HA -0.199 4.125 4.320 0.007 0.000 0.216 104 A C 2.181 179.835 177.584 0.116 0.000 1.186 104 A CA 1.636 53.747 52.037 0.123 0.000 0.620 104 A CB -0.500 18.537 19.000 0.062 0.000 0.822 104 A HN 0.190 nan 8.150 nan 0.000 0.443 105 R N -1.239 119.313 120.500 0.088 0.000 2.081 105 R HA -0.109 4.235 4.340 0.007 0.000 0.235 105 R C 2.135 178.510 176.300 0.125 0.000 1.131 105 R CA 1.407 57.559 56.100 0.087 0.000 0.960 105 R CB -0.579 29.757 30.300 0.061 0.000 0.856 105 R HN 0.491 nan 8.270 nan 0.000 0.436 106 L N -0.145 121.150 121.223 0.120 0.000 2.046 106 L HA -0.196 4.148 4.340 0.007 0.000 0.208 106 L C 1.920 178.887 176.870 0.162 0.000 1.077 106 L CA 1.739 56.683 54.840 0.174 0.000 0.747 106 L CB -0.575 41.561 42.059 0.128 0.000 0.896 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 Y N -0.324 119.958 120.300 -0.030 0.000 2.114 107 Y HA -0.237 4.315 4.550 0.004 0.000 0.284 107 Y C 2.447 178.143 175.900 -0.339 0.000 1.143 107 Y CA 1.965 59.859 58.100 -0.343 0.000 1.135 107 Y CB -0.497 37.846 38.460 -0.196 0.000 0.980 107 Y HN 0.127 nan 8.280 nan 0.000 0.499 108 L N -1.153 120.113 121.223 0.072 0.000 2.042 108 L HA -0.313 4.031 4.340 0.007 0.000 0.210 108 L C 2.423 179.311 176.870 0.030 0.000 1.076 108 L CA 1.931 56.786 54.840 0.025 0.000 0.749 108 L CB -0.772 41.316 42.059 0.047 0.000 0.893 108 L HN 0.328 nan 8.230 nan 0.000 0.432 109 H N 0.063 119.144 119.070 0.019 0.000 2.267 109 H HA -0.278 4.282 4.556 0.006 0.000 0.297 109 H C 2.092 177.480 175.328 0.101 0.000 1.080 109 H CA 2.686 58.775 56.048 0.067 0.000 1.278 109 H CB -0.222 29.605 29.762 0.109 0.000 1.365 109 H HN 0.472 nan 8.280 nan 0.000 0.489 110 Y N -1.256 119.062 120.300 0.029 0.000 2.503 110 Y HA 0.250 4.803 4.550 0.005 0.000 0.278 110 Y C 0.690 176.589 175.900 -0.002 0.000 1.111 110 Y CA -0.195 57.880 58.100 -0.041 0.000 1.270 110 Y CB 0.042 38.544 38.460 0.070 0.000 1.063 110 Y HN 0.117 nan 8.280 nan 0.000 0.548 111 Q N 2.150 121.764 119.800 -0.309 0.000 2.509 111 Q HA 0.271 4.615 4.340 0.007 0.000 0.230 111 Q C -0.123 175.829 176.000 -0.080 0.000 1.089 111 Q CA -0.069 55.636 55.803 -0.163 0.000 0.901 111 Q CB 0.980 29.599 28.738 -0.200 0.000 1.208 111 Q HN 0.397 nan 8.270 nan 0.000 0.529 112 K N 1.737 122.115 120.400 -0.037 0.000 2.486 112 K HA 0.084 4.408 4.320 0.007 0.000 0.194 112 K C 1.192 177.774 176.600 -0.030 0.000 1.033 112 K CA 0.342 56.607 56.287 -0.036 0.000 1.004 112 K CB 0.341 32.825 32.500 -0.027 0.000 0.798 112 K HN 0.423 nan 8.250 nan 0.000 0.495 113 R N 0.622 121.106 120.500 -0.026 0.000 2.152 113 R HA -0.006 4.338 4.340 0.007 0.000 0.232 113 R C 0.248 176.521 176.300 -0.045 0.000 1.117 113 R CA 0.586 56.670 56.100 -0.028 0.000 0.981 113 R CB -0.340 29.948 30.300 -0.020 0.000 0.870 113 R HN 0.141 nan 8.270 nan 0.000 0.451 114 I N 1.060 121.592 120.570 -0.063 0.000 2.671 114 I HA -0.082 4.092 4.170 0.007 0.000 0.285 114 I C 1.359 177.444 176.117 -0.053 0.000 1.148 114 I CA 0.376 61.630 61.300 -0.077 0.000 1.386 114 I CB 0.990 38.927 38.000 -0.104 0.000 1.406 114 I HN 0.207 nan 8.210 nan 0.000 0.540 115 G N 6.685 115.457 108.800 -0.047 0.000 3.159 115 G HA2 0.414 4.378 3.960 0.007 0.000 0.232 115 G HA3 0.414 4.378 3.960 0.007 0.000 0.232 115 G C -0.094 174.787 174.900 -0.032 0.000 1.116 115 G CA 0.100 45.180 45.100 -0.033 0.000 0.767 115 G HN 0.482 nan 8.290 nan 0.000 0.547 119 T N 3.131 117.641 114.554 -0.075 0.000 2.909 119 T HA 0.351 4.705 4.350 0.007 0.000 0.299 119 T C -1.233 173.406 174.700 -0.101 0.000 1.073 119 T CA -0.395 61.663 62.100 -0.071 0.000 0.999 119 T CB 2.043 70.879 68.868 -0.053 0.000 1.098 119 T HN 0.615 nan 8.240 nan 0.000 0.477 120 D N 1.627 121.978 120.400 -0.081 0.000 2.377 120 D HA 0.297 4.941 4.640 0.007 0.000 0.245 120 D C 1.140 177.391 176.300 -0.082 0.000 1.196 120 D CA -0.321 53.624 54.000 -0.093 0.000 0.962 120 D CB 1.064 41.828 40.800 -0.060 0.000 1.127 120 D HN 0.492 nan 8.370 nan 0.000 0.471 121 L N 0.503 121.678 121.223 -0.081 0.000 2.357 121 L HA 0.133 4.477 4.340 0.007 0.000 0.211 121 L C 1.356 178.220 176.870 -0.010 0.000 1.075 121 L CA -0.038 54.778 54.840 -0.039 0.000 0.830 121 L CB -0.034 42.012 42.059 -0.022 0.000 0.996 121 L HN 0.104 nan 8.230 nan 0.000 0.467 125 P HA 0.105 nan 4.420 nan 0.000 0.245 125 P C -0.654 176.652 177.300 0.011 0.000 1.203 125 P CA 0.331 63.436 63.100 0.010 0.000 0.792 125 P CB 0.690 32.396 31.700 0.009 0.000 0.997 126 E N 1.036 121.243 120.200 0.012 0.000 2.187 126 E HA 0.366 4.720 4.350 0.007 0.000 0.268 126 E C -0.304 176.304 176.600 0.013 0.000 0.896 126 E CA -0.664 55.744 56.400 0.013 0.000 0.766 126 E CB 1.585 31.294 29.700 0.014 0.000 1.142 126 E HN 0.019 nan 8.360 nan 0.000 0.408 127 S N 2.327 118.036 115.700 0.015 0.000 2.589 127 S HA 0.176 4.650 4.470 0.007 0.000 0.265 127 S C 1.269 175.877 174.600 0.013 0.000 1.342 127 S CA -0.082 58.127 58.200 0.015 0.000 1.005 127 S CB 1.365 64.577 63.200 0.021 0.000 0.909 127 S HN 0.703 nan 8.310 nan 0.000 0.555 128 G N 0.497 109.301 108.800 0.007 0.000 2.422 128 G HA2 -0.147 3.817 3.960 0.007 0.000 0.218 128 G HA3 -0.147 3.817 3.960 0.007 0.000 0.218 128 G C 1.177 176.087 174.900 0.015 0.000 1.146 128 G CA 0.843 45.943 45.100 0.000 0.000 0.769 128 G HN 0.678 nan 8.290 nan 0.000 0.547 129 L N 1.141 122.383 121.223 0.031 0.000 2.012 129 L HA -0.050 4.294 4.340 0.007 0.000 0.210 129 L C 2.112 179.005 176.870 0.037 0.000 1.073 129 L CA 2.249 57.117 54.840 0.047 0.000 0.748 129 L CB -0.666 41.429 42.059 0.059 0.000 0.891 129 L HN 0.095 nan 8.230 nan 0.000 0.431 130 D N -0.594 119.823 120.400 0.030 0.000 2.117 130 D HA -0.196 4.448 4.640 0.007 0.000 0.197 130 D C 2.214 178.528 176.300 0.024 0.000 0.987 130 D CA 1.556 55.571 54.000 0.025 0.000 0.829 130 D CB -0.325 40.487 40.800 0.021 0.000 0.961 130 D HN 0.341 nan 8.370 nan 0.000 0.460 131 L N 1.057 122.293 121.223 0.021 0.000 2.013 131 L HA -0.167 4.178 4.340 0.007 0.000 0.212 131 L C 2.145 179.029 176.870 0.023 0.000 1.073 131 L CA 1.529 56.382 54.840 0.021 0.000 0.753 131 L CB -0.664 41.405 42.059 0.016 0.000 0.890 131 L HN -0.000 nan 8.230 nan 0.000 0.432 132 I N -0.915 119.669 120.570 0.024 0.000 2.252 132 I HA -0.279 3.895 4.170 0.007 0.000 0.245 132 I C 2.654 178.789 176.117 0.031 0.000 1.102 132 I CA 1.145 62.461 61.300 0.027 0.000 1.385 132 I CB -0.326 37.695 38.000 0.035 0.000 1.064 132 I HN 0.245 nan 8.210 nan 0.000 0.414 133 R N 0.471 120.991 120.500 0.032 0.000 2.083 133 R HA -0.191 4.154 4.340 0.007 0.000 0.237 133 R C 2.526 178.841 176.300 0.025 0.000 1.137 133 R CA 2.340 58.457 56.100 0.029 0.000 0.951 133 R CB -0.897 29.419 30.300 0.027 0.000 0.851 133 R HN 0.532 nan 8.270 nan 0.000 0.434 134 T N -0.457 114.111 114.554 0.024 0.000 2.720 134 T HA -0.143 4.211 4.350 0.007 0.000 0.268 134 T C 1.942 176.658 174.700 0.027 0.000 1.037 134 T CA 1.404 63.518 62.100 0.024 0.000 1.144 134 T CB -0.422 68.460 68.868 0.023 0.000 0.864 134 T HN 0.150 nan 8.240 nan 0.000 0.444 135 I N 0.914 121.500 120.570 0.027 0.000 2.179 135 I HA -0.134 4.040 4.170 0.007 0.000 0.242 135 I C 3.061 179.194 176.117 0.026 0.000 1.088 135 I CA 1.191 62.507 61.300 0.028 0.000 1.357 135 I CB -0.304 37.711 38.000 0.024 0.000 1.051 135 I HN 0.098 nan 8.210 nan 0.000 0.409 136 R N 0.932 121.447 120.500 0.026 0.000 2.189 136 R HA 0.009 4.353 4.340 0.007 0.000 0.223 136 R C 1.887 178.200 176.300 0.022 0.000 1.092 136 R CA 1.164 57.279 56.100 0.025 0.000 0.989 136 R CB -0.779 29.538 30.300 0.028 0.000 0.876 136 R HN 0.355 nan 8.270 nan 0.000 0.457 137 A N 0.949 123.783 122.820 0.022 0.000 2.302 137 A HA 0.068 4.393 4.320 0.007 0.000 0.219 137 A C 0.814 178.411 177.584 0.023 0.000 1.243 137 A CA 0.241 52.290 52.037 0.020 0.000 0.856 137 A CB -0.113 18.898 19.000 0.018 0.000 0.893 137 A HN 0.325 nan 8.150 nan 0.000 0.491 138 S N -1.197 114.519 115.700 0.026 0.000 2.810 138 S HA 0.396 4.870 4.470 0.007 0.000 0.315 138 S C 0.807 175.425 174.600 0.030 0.000 1.138 138 S CA 0.134 58.353 58.200 0.032 0.000 0.889 138 S CB 0.863 64.087 63.200 0.040 0.000 1.236 138 S HN 0.276 nan 8.310 nan 0.000 0.548 139 E N 0.656 120.877 120.200 0.036 0.000 2.338 139 E HA -0.097 4.257 4.350 0.007 0.000 0.197 139 E C 0.628 177.242 176.600 0.023 0.000 1.007 139 E CA 0.621 57.039 56.400 0.030 0.000 0.849 139 E CB -0.238 29.483 29.700 0.034 0.000 0.774 139 E HN 0.636 nan 8.360 nan 0.000 0.506 140 R N 0.580 121.097 120.500 0.027 0.000 2.893 140 R HA 0.372 4.716 4.340 0.007 0.000 0.317 140 R C 1.253 177.563 176.300 0.018 0.000 1.239 140 R CA 0.408 56.519 56.100 0.019 0.000 1.128 140 R CB 0.408 30.721 30.300 0.021 0.000 1.377 140 R HN 0.178 nan 8.270 nan 0.000 0.583 141 A N 0.912 123.744 122.820 0.018 0.000 1.972 141 A HA -0.114 4.210 4.320 0.007 0.000 0.219 141 A C 2.098 179.691 177.584 0.016 0.000 1.169 141 A CA 1.718 53.766 52.037 0.018 0.000 0.635 141 A CB -0.076 18.935 19.000 0.018 0.000 0.810 141 A HN 0.409 nan 8.150 nan 0.000 0.446 142 A N -1.025 121.802 122.820 0.012 0.000 2.235 142 A HA 0.361 4.685 4.320 0.007 0.000 0.208 142 A C 0.867 178.455 177.584 0.007 0.000 1.172 142 A CA -0.054 51.989 52.037 0.010 0.000 0.786 142 A CB -0.666 18.339 19.000 0.007 0.000 0.804 142 A HN 0.576 nan 8.150 nan 0.000 0.479 143 L N 1.205 122.431 121.223 0.006 0.000 2.540 143 L HA 0.112 4.456 4.340 0.007 0.000 0.276 143 L C 0.248 177.118 176.870 0.001 0.000 1.212 143 L CA 0.333 55.173 54.840 0.000 0.000 0.893 143 L CB 0.251 42.310 42.059 0.000 0.000 1.138 143 L HN 0.175 nan 8.230 nan 0.000 0.491 144 S N 6.526 122.223 115.700 -0.004 0.000 2.531 144 S HA 0.482 4.956 4.470 0.007 0.000 0.279 144 S C -0.082 174.514 174.600 -0.007 0.000 1.305 144 S CA -0.181 58.017 58.200 -0.003 0.000 1.058 144 S CB 0.072 63.268 63.200 -0.006 0.000 0.899 144 S HN 0.498 nan 8.310 nan 0.000 0.493 145 I N 3.691 124.260 120.570 -0.002 0.000 2.499 145 I HA 0.445 4.619 4.170 0.007 0.000 0.288 145 I C -0.768 175.342 176.117 -0.011 0.000 1.048 145 I CA -0.509 60.786 61.300 -0.009 0.000 1.062 145 I CB 1.560 39.559 38.000 -0.002 0.000 1.238 145 I HN 0.451 nan 8.210 nan 0.000 0.426 146 I N 6.287 126.840 120.570 -0.029 0.000 2.404 146 I HA 0.387 4.561 4.170 0.007 0.000 0.293 146 I C -0.368 175.695 176.117 -0.090 0.000 0.992 146 I CA -0.957 60.318 61.300 -0.042 0.000 1.149 146 I CB 2.071 40.050 38.000 -0.035 0.000 1.315 146 I HN 0.164 nan 8.210 nan 0.000 0.446 147 V N 7.187 127.011 119.914 -0.151 0.000 2.407 147 V HA 0.337 4.461 4.120 0.007 0.000 0.278 147 V C -0.079 175.809 176.094 -0.344 0.000 1.037 147 V CA -0.491 61.628 62.300 -0.303 0.000 0.900 147 V CB 1.765 33.257 31.823 -0.551 0.000 0.983 147 V HN 0.415 nan 8.190 nan 0.000 0.459 148 V N 4.376 124.127 119.914 -0.273 0.000 2.409 148 V HA 0.532 4.656 4.120 0.007 0.000 0.290 148 V C -0.124 175.846 176.094 -0.207 0.000 1.017 148 V CA -0.175 61.996 62.300 -0.215 0.000 0.841 148 V CB 1.666 33.414 31.823 -0.125 0.000 1.003 148 V HN 0.836 nan 8.190 nan 0.000 0.426 149 S N 2.906 118.477 115.700 -0.215 0.000 2.526 149 S HA 0.695 5.169 4.470 0.007 0.000 0.293 149 S C 0.886 175.451 174.600 -0.058 0.000 1.092 149 S CA 0.217 58.325 58.200 -0.152 0.000 0.980 149 S CB 1.944 65.018 63.200 -0.210 0.000 1.048 149 S HN 0.909 nan 8.310 nan 0.000 0.483 150 G N 1.338 110.118 108.800 -0.033 0.000 3.088 150 G HA2 0.224 4.188 3.960 0.007 0.000 0.217 150 G HA3 0.224 4.188 3.960 0.007 0.000 0.217 150 G C -0.315 174.593 174.900 0.013 0.000 1.159 150 G CA -0.046 45.048 45.100 -0.009 0.000 0.760 150 G HN 0.634 nan 8.290 nan 0.000 0.550 151 D N 0.280 120.694 120.400 0.024 0.000 2.474 151 D HA 0.307 4.951 4.640 0.007 0.000 0.234 151 D C -0.063 176.270 176.300 0.055 0.000 1.323 151 D CA -0.203 53.817 54.000 0.033 0.000 0.915 151 D CB 0.298 41.109 40.800 0.018 0.000 1.487 151 D HN 0.107 nan 8.370 nan 0.000 0.524 152 T N 0.226 114.828 114.554 0.080 0.000 2.618 152 T HA 0.803 5.157 4.350 0.007 0.000 0.293 152 T C -1.101 173.643 174.700 0.072 0.000 1.093 152 T CA -0.936 61.228 62.100 0.108 0.000 1.061 152 T CB 1.607 70.610 68.868 0.224 0.000 1.498 152 T HN 0.268 nan 8.240 nan 0.000 0.494 153 D N -1.617 118.820 120.400 0.061 0.000 2.596 153 D HA 0.502 5.147 4.640 0.007 0.000 0.262 153 D C 0.745 177.030 176.300 -0.025 0.000 1.210 153 D CA -0.897 53.113 54.000 0.017 0.000 0.873 153 D CB 0.636 41.445 40.800 0.014 0.000 1.408 153 D HN 0.227 nan 8.370 nan 0.000 0.441 154 V N 0.202 120.088 119.914 -0.045 0.000 2.332 154 V HA -0.236 3.889 4.120 0.007 0.000 0.248 154 V C 2.112 178.157 176.094 -0.082 0.000 1.055 154 V CA 2.150 64.399 62.300 -0.085 0.000 1.038 154 V CB -0.751 31.034 31.823 -0.063 0.000 0.651 154 V HN 0.617 nan 8.190 nan 0.000 0.450 155 E N -0.484 119.694 120.200 -0.038 0.000 2.106 155 E HA -0.252 4.102 4.350 0.007 0.000 0.192 155 E C 2.300 178.895 176.600 -0.007 0.000 0.984 155 E CA 1.299 57.688 56.400 -0.018 0.000 0.806 155 E CB -0.068 29.633 29.700 0.001 0.000 0.750 155 E HN 0.704 nan 8.360 nan 0.000 0.458 156 E N 0.473 120.676 120.200 0.005 0.000 2.106 156 E HA -0.168 4.186 4.350 0.007 0.000 0.192 156 E C 2.012 178.624 176.600 0.020 0.000 0.984 156 E CA 0.844 57.270 56.400 0.044 0.000 0.806 156 E CB -0.030 29.721 29.700 0.084 0.000 0.750 156 E HN 0.207 nan 8.360 nan 0.000 0.458 157 A N 0.660 123.403 122.820 -0.128 0.000 1.908 157 A HA -0.160 4.164 4.320 0.007 0.000 0.218 157 A C 2.402 179.784 177.584 -0.335 0.000 1.181 157 A CA 1.603 53.324 52.037 -0.527 0.000 0.627 157 A CB -0.772 17.726 19.000 -0.836 0.000 0.818 157 A HN 0.230 nan 8.150 nan 0.000 0.445 158 V N 0.673 120.463 119.914 -0.207 0.000 2.295 158 V HA -0.266 3.858 4.120 0.007 0.000 0.246 158 V C 2.222 178.289 176.094 -0.046 0.000 1.049 158 V CA 2.314 64.513 62.300 -0.167 0.000 1.024 158 V CB -0.908 30.850 31.823 -0.109 0.000 0.648 158 V HN 0.502 nan 8.190 nan 0.000 0.447 159 D N -0.011 120.430 120.400 0.068 0.000 2.133 159 D HA -0.100 4.544 4.640 0.007 0.000 0.195 159 D C 1.167 177.552 176.300 0.141 0.000 0.997 159 D CA 0.907 54.998 54.000 0.152 0.000 0.840 159 D CB -0.415 40.447 40.800 0.103 0.000 0.947 159 D HN 0.309 nan 8.370 nan 0.000 0.452 163 L N 0.928 122.242 121.223 0.151 0.000 2.599 163 L HA 0.223 4.568 4.340 0.007 0.000 0.230 163 L C 1.293 178.207 176.870 0.074 0.000 1.141 163 L CA 0.908 55.807 54.840 0.098 0.000 0.877 163 L CB 0.202 42.313 42.059 0.087 0.000 1.009 163 L HN 0.477 nan 8.230 nan 0.000 0.447 164 G N 0.853 109.695 108.800 0.069 0.000 2.198 164 G HA2 -0.250 3.714 3.960 0.007 0.000 0.257 164 G HA3 -0.250 3.714 3.960 0.007 0.000 0.257 164 G C 0.324 175.252 174.900 0.046 0.000 1.042 164 G CA 0.189 45.318 45.100 0.050 0.000 0.791 164 G HN 0.267 nan 8.290 nan 0.000 0.502 165 V N -2.180 117.771 119.914 0.060 0.000 2.843 165 V HA 0.472 4.596 4.120 0.007 0.000 0.305 165 V C 1.786 177.909 176.094 0.049 0.000 1.065 165 V CA 0.229 62.563 62.300 0.057 0.000 1.116 165 V CB 1.292 33.164 31.823 0.082 0.000 0.968 165 V HN 0.420 nan 8.190 nan 0.000 0.487 166 V N 1.559 121.493 119.914 0.034 0.000 2.287 166 V HA -0.068 4.056 4.120 0.007 0.000 0.248 166 V C 0.953 177.071 176.094 0.039 0.000 1.053 166 V CA 2.652 64.969 62.300 0.027 0.000 1.027 166 V CB -0.846 30.985 31.823 0.015 0.000 0.646 166 V HN 1.210 nan 8.190 nan 0.000 0.447 167 D N -3.731 116.702 120.400 0.054 0.000 2.710 167 D HA 0.289 4.933 4.640 0.007 0.000 0.276 167 D C -1.786 174.592 176.300 0.130 0.000 1.267 167 D CA -0.538 53.513 54.000 0.085 0.000 0.772 167 D CB 1.929 42.762 40.800 0.054 0.000 1.299 167 D HN -0.041 nan 8.370 nan 0.000 0.421 168 F N 2.165 122.107 119.950 -0.014 0.000 2.716 168 F HA 0.470 5.002 4.527 0.009 0.000 0.354 168 F C -1.292 174.499 175.800 -0.014 0.000 1.168 168 F CA -0.558 57.434 58.000 -0.014 0.000 1.045 168 F CB 0.603 39.593 39.000 -0.016 0.000 1.311 168 F HN 0.124 nan 8.300 nan 0.000 0.477 169 L N 6.412 127.647 121.223 0.019 0.000 2.317 169 L HA 0.508 4.852 4.340 0.007 0.000 0.281 169 L C -0.452 176.423 176.870 0.009 0.000 1.024 169 L CA -0.955 53.908 54.840 0.039 0.000 0.810 169 L CB 1.804 43.854 42.059 -0.014 0.000 1.240 169 L HN 0.516 nan 8.230 nan 0.000 0.427 170 L N 2.570 123.835 121.223 0.071 0.000 2.399 170 L HA 0.359 4.703 4.340 0.007 0.000 0.266 170 L C 0.220 177.090 176.870 -0.000 0.000 1.114 170 L CA -0.560 54.308 54.840 0.047 0.000 0.804 170 L CB 1.069 43.175 42.059 0.079 0.000 1.146 170 L HN 0.553 nan 8.230 nan 0.000 0.451 171 K N 2.255 122.647 120.400 -0.013 0.000 2.144 171 K HA 0.320 4.644 4.320 0.007 0.000 0.270 171 K C -2.113 174.477 176.600 -0.016 0.000 1.005 171 K CA -1.504 54.767 56.287 -0.026 0.000 0.932 171 K CB 0.514 32.995 32.500 -0.032 0.000 1.021 171 K HN 0.388 nan 8.250 nan 0.000 0.462 172 P HA -0.031 nan 4.420 nan 0.000 0.267 172 P C -0.526 176.747 177.300 -0.045 0.000 1.209 172 P CA -0.296 62.781 63.100 -0.039 0.000 0.763 172 P CB 0.670 32.348 31.700 -0.038 0.000 0.816 173 V N 3.105 122.981 119.914 -0.064 0.000 2.614 173 V HA 0.039 4.163 4.120 0.007 0.000 0.291 173 V C 0.338 176.388 176.094 -0.073 0.000 1.049 173 V CA -0.320 61.941 62.300 -0.065 0.000 1.038 173 V CB 0.602 32.379 31.823 -0.076 0.000 0.980 173 V HN 0.575 nan 8.190 nan 0.000 0.481 174 D N 5.248 125.619 120.400 -0.049 0.000 2.342 174 D HA 0.073 4.717 4.640 0.007 0.000 0.260 174 D C 0.956 177.226 176.300 -0.051 0.000 1.278 174 D CA 0.341 54.315 54.000 -0.043 0.000 0.910 174 D CB 0.832 41.620 40.800 -0.020 0.000 1.079 174 D HN 0.607 nan 8.370 nan 0.000 0.496 175 L N 3.366 124.540 121.223 -0.082 0.000 2.109 175 L HA 0.018 4.362 4.340 0.007 0.000 0.207 175 L C 2.458 179.337 176.870 0.015 0.000 1.086 175 L CA 0.997 55.785 54.840 -0.087 0.000 0.760 175 L CB -0.263 41.642 42.059 -0.256 0.000 0.910 175 L HN 0.513 nan 8.230 nan 0.000 0.437 176 G N 0.284 109.094 108.800 0.017 0.000 2.459 176 G HA2 -0.336 3.628 3.960 0.007 0.000 0.217 176 G HA3 -0.336 3.628 3.960 0.007 0.000 0.217 176 G C 1.632 176.547 174.900 0.026 0.000 1.183 176 G CA 1.051 46.172 45.100 0.035 0.000 0.776 176 G HN 0.282 nan 8.290 nan 0.000 0.552 177 K N -0.290 120.117 120.400 0.013 0.000 2.009 177 K HA -0.088 4.237 4.320 0.007 0.000 0.210 177 K C 2.455 179.063 176.600 0.014 0.000 1.049 177 K CA 1.442 57.736 56.287 0.011 0.000 0.929 177 K CB -0.360 32.143 32.500 0.006 0.000 0.714 177 K HN 0.223 nan 8.250 nan 0.000 0.440 178 L N 1.514 122.743 121.223 0.010 0.000 1.990 178 L HA -0.178 4.166 4.340 0.007 0.000 0.213 178 L C 2.101 178.989 176.870 0.030 0.000 1.072 178 L CA 1.643 56.490 54.840 0.013 0.000 0.755 178 L CB -0.468 41.593 42.059 0.003 0.000 0.889 178 L HN 0.290 nan 8.230 nan 0.000 0.432 179 L N -0.814 120.442 121.223 0.054 0.000 2.083 179 L HA -0.227 4.117 4.340 0.007 0.000 0.209 179 L C 2.586 179.475 176.870 0.032 0.000 1.083 179 L CA 1.473 56.348 54.840 0.058 0.000 0.752 179 L CB -0.410 41.700 42.059 0.085 0.000 0.899 179 L HN 0.440 nan 8.230 nan 0.000 0.433 180 E N 0.185 120.401 120.200 0.027 0.000 2.038 180 E HA -0.254 4.100 4.350 0.007 0.000 0.195 180 E C 2.330 178.938 176.600 0.012 0.000 1.000 180 E CA 1.311 57.722 56.400 0.017 0.000 0.803 180 E CB -0.065 29.645 29.700 0.016 0.000 0.750 180 E HN 0.432 nan 8.360 nan 0.000 0.448 181 L N 0.108 121.339 121.223 0.012 0.000 2.042 181 L HA -0.216 4.129 4.340 0.007 0.000 0.210 181 L C 2.519 179.392 176.870 0.005 0.000 1.076 181 L CA 0.819 55.664 54.840 0.008 0.000 0.749 181 L CB -0.433 41.630 42.059 0.008 0.000 0.893 181 L HN 0.115 nan 8.230 nan 0.000 0.432 182 V N 0.026 119.944 119.914 0.007 0.000 2.261 182 V HA -0.266 3.859 4.120 0.007 0.000 0.246 182 V C 2.280 178.373 176.094 -0.001 0.000 1.047 182 V CA 1.883 64.184 62.300 0.002 0.000 1.015 182 V CB -0.654 31.173 31.823 0.007 0.000 0.642 182 V HN 0.481 nan 8.190 nan 0.000 0.446 183 N N 0.336 119.037 118.700 0.002 0.000 2.061 183 N HA -0.225 4.519 4.740 0.007 0.000 0.193 183 N C 1.873 177.382 175.510 -0.002 0.000 1.030 183 N CA 1.812 54.861 53.050 -0.002 0.000 0.856 183 N CB -0.414 38.073 38.487 0.000 0.000 1.023 183 N HN 0.521 nan 8.380 nan 0.000 0.424 184 K N 1.132 121.532 120.400 0.000 0.000 2.026 184 K HA -0.127 4.197 4.320 0.007 0.000 0.208 184 K C 1.478 178.077 176.600 -0.001 0.000 1.048 184 K CA 1.131 57.419 56.287 0.000 0.000 0.929 184 K CB 0.121 32.623 32.500 0.003 0.000 0.713 184 K HN 0.025 nan 8.250 nan 0.000 0.439 185 E N 0.874 121.073 120.200 -0.002 0.000 2.106 185 E HA -0.145 4.209 4.350 0.007 0.000 0.192 185 E C 2.086 178.682 176.600 -0.007 0.000 0.984 185 E CA 0.921 57.318 56.400 -0.004 0.000 0.806 185 E CB -0.094 29.603 29.700 -0.005 0.000 0.750 185 E HN 0.406 nan 8.360 nan 0.000 0.458 186 L N 0.118 121.336 121.223 -0.009 0.000 2.313 186 L HA -0.043 4.301 4.340 0.007 0.000 0.214 186 L C 0.429 177.294 176.870 -0.010 0.000 1.119 186 L CA 0.341 55.174 54.840 -0.012 0.000 0.809 186 L CB -0.313 41.736 42.059 -0.015 0.000 0.933 186 L HN 0.019 nan 8.230 nan 0.000 0.449 187 K N 0.000 120.396 120.400 -0.007 0.000 2.780 187 K HA 0.000 4.324 4.320 0.007 0.000 0.191 187 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 187 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543