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_D DATA FIRST_RESID 69 DATA SEQUENCE PLVLVVDDNA VNREALILYL KSRGIDAVGA DGAEEARLYL HYQKRIGLXI DATA SEQUENCE TDLRXQPESG LDLIRTIRAS ERAALSIIVV SGDTDVEEAV DVXHLGVVDF DATA SEQUENCE LLKPVDLGKL LELVNKE 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 69 P HA 0.000 nan 4.420 nan 0.000 0.216 69 P C 0.000 177.291 177.300 -0.014 0.000 1.155 69 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 69 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 70 L N 2.056 123.269 121.223 -0.016 0.000 2.422 70 L HA 0.766 5.106 4.340 -0.000 0.000 0.264 70 L C -1.550 175.303 176.870 -0.028 0.000 0.984 70 L CA -0.769 54.056 54.840 -0.026 0.000 0.819 70 L CB 2.528 44.571 42.059 -0.028 0.000 1.330 70 L HN 0.221 nan 8.230 nan 0.000 0.410 71 V N 5.054 124.946 119.914 -0.037 0.000 2.417 71 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 71 V C -0.421 175.639 176.094 -0.056 0.000 1.024 71 V CA -0.582 61.698 62.300 -0.033 0.000 0.861 71 V CB 1.595 33.405 31.823 -0.021 0.000 0.985 71 V HN 0.715 nan 8.190 nan 0.000 0.436 72 L N 6.839 128.029 121.223 -0.054 0.000 2.289 72 L HA 0.650 4.990 4.340 -0.000 0.000 0.285 72 L C -0.472 176.369 176.870 -0.049 0.000 1.049 72 L CA 0.296 55.088 54.840 -0.079 0.000 0.804 72 L CB 1.549 43.573 42.059 -0.058 0.000 1.195 72 L HN 0.434 nan 8.230 nan 0.000 0.428 73 V N 6.060 125.939 119.914 -0.058 0.000 2.384 73 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 73 V C -0.484 175.596 176.094 -0.023 0.000 1.020 73 V CA -0.618 61.661 62.300 -0.034 0.000 0.850 73 V CB 1.674 33.480 31.823 -0.029 0.000 0.987 73 V HN 0.544 nan 8.190 nan 0.000 0.436 74 V N 4.082 123.989 119.914 -0.013 0.000 2.409 74 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 74 V C -0.738 175.354 176.094 -0.004 0.000 1.020 74 V CA -0.284 62.017 62.300 0.003 0.000 0.848 74 V CB 1.655 33.485 31.823 0.013 0.000 0.990 74 V HN 0.935 nan 8.190 nan 0.000 0.430 75 D N 2.748 123.150 120.400 0.003 0.000 2.812 75 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 75 D C -0.112 176.191 176.300 0.006 0.000 1.260 75 D CA -0.376 53.622 54.000 -0.003 0.000 0.817 75 D CB 2.240 43.033 40.800 -0.012 0.000 1.694 75 D HN 0.626 nan 8.370 nan 0.000 0.530 76 D N 1.459 121.861 120.400 0.005 0.000 2.363 76 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 76 D C 0.010 176.314 176.300 0.005 0.000 1.020 76 D CA 0.022 54.027 54.000 0.009 0.000 0.892 76 D CB -0.023 40.782 40.800 0.009 0.000 0.900 76 D HN 0.126 nan 8.370 nan 0.000 0.531 77 N N 0.460 119.161 118.700 0.001 0.000 2.469 77 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 77 N C 0.636 176.146 175.510 0.000 0.000 0.970 77 N CA -0.120 52.930 53.050 -0.001 0.000 0.940 77 N CB 1.655 40.139 38.487 -0.006 0.000 1.128 77 N HN 0.027 nan 8.380 nan 0.000 0.503 78 A N 3.547 126.369 122.820 0.003 0.000 1.969 78 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 78 A C 1.935 179.521 177.584 0.003 0.000 1.169 78 A CA 1.213 53.253 52.037 0.005 0.000 0.635 78 A CB -0.260 18.744 19.000 0.008 0.000 0.810 78 A HN 0.509 nan 8.150 nan 0.000 0.445 79 V N 0.593 120.507 119.914 0.000 0.000 2.358 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 79 V C 2.159 178.251 176.094 -0.004 0.000 1.047 79 V CA 2.325 64.625 62.300 -0.001 0.000 1.035 79 V CB -1.098 30.724 31.823 -0.003 0.000 0.658 79 V HN 0.654 nan 8.190 nan 0.000 0.452 80 N N -0.370 118.325 118.700 -0.009 0.000 2.171 80 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 80 N C 2.061 177.564 175.510 -0.011 0.000 1.021 80 N CA 1.025 54.065 53.050 -0.015 0.000 0.854 80 N CB -0.167 38.307 38.487 -0.021 0.000 0.994 80 N HN 0.337 nan 8.380 nan 0.000 0.426 81 R N 1.456 121.952 120.500 -0.007 0.000 2.082 81 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 81 R C 1.683 177.984 176.300 0.001 0.000 1.136 81 R CA 1.479 57.576 56.100 -0.004 0.000 0.935 81 R CB -0.018 30.282 30.300 -0.001 0.000 0.842 81 R HN 0.219 nan 8.270 nan 0.000 0.430 82 E N 0.249 120.452 120.200 0.005 0.000 2.085 82 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 82 E C 1.933 178.546 176.600 0.021 0.000 0.994 82 E CA 1.361 57.767 56.400 0.010 0.000 0.801 82 E CB -0.370 29.336 29.700 0.009 0.000 0.743 82 E HN 0.502 nan 8.360 nan 0.000 0.453 83 A N 1.418 124.249 122.820 0.019 0.000 1.908 83 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 83 A C 2.251 179.873 177.584 0.062 0.000 1.181 83 A CA 1.486 53.542 52.037 0.031 0.000 0.627 83 A CB -0.565 18.436 19.000 0.001 0.000 0.818 83 A HN 0.243 nan 8.150 nan 0.000 0.445 84 L N -0.257 120.989 121.223 0.038 0.000 2.109 84 L HA 0.004 4.343 4.340 -0.000 0.000 0.207 84 L C 2.164 179.092 176.870 0.095 0.000 1.086 84 L CA 1.446 56.325 54.840 0.066 0.000 0.760 84 L CB -0.474 41.596 42.059 0.019 0.000 0.910 84 L HN 0.424 nan 8.230 nan 0.000 0.437 85 I N -0.795 119.804 120.570 0.047 0.000 2.142 85 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 85 I C 2.341 178.479 176.117 0.035 0.000 1.078 85 I CA 1.488 62.804 61.300 0.026 0.000 1.343 85 I CB -0.384 37.615 38.000 -0.002 0.000 1.046 85 I HN 0.231 nan 8.210 nan 0.000 0.405 86 L N -0.658 120.593 121.223 0.047 0.000 2.046 86 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 86 L C 2.732 179.634 176.870 0.054 0.000 1.077 86 L CA 1.707 56.570 54.840 0.039 0.000 0.747 86 L CB -1.190 40.894 42.059 0.042 0.000 0.896 86 L HN 0.278 nan 8.230 nan 0.000 0.432 87 Y N 1.111 121.402 120.300 -0.015 0.000 2.097 87 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 87 Y C 2.502 178.393 175.900 -0.015 0.000 1.152 87 Y CA 1.595 59.687 58.100 -0.014 0.000 1.136 87 Y CB -0.304 38.148 38.460 -0.013 0.000 0.975 87 Y HN -0.054 nan 8.280 nan 0.000 0.498 88 L N 0.098 121.323 121.223 0.004 0.000 1.994 88 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 88 L C 2.550 179.345 176.870 -0.125 0.000 1.071 88 L CA 1.922 56.717 54.840 -0.076 0.000 0.745 88 L CB -0.527 41.543 42.059 0.017 0.000 0.892 88 L HN 0.119 nan 8.230 nan 0.000 0.431 89 K N -0.367 119.988 120.400 -0.076 0.000 2.103 89 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 89 K C 2.187 178.731 176.600 -0.092 0.000 1.048 89 K CA 1.702 57.947 56.287 -0.070 0.000 0.930 89 K CB -0.204 32.269 32.500 -0.045 0.000 0.716 89 K HN 0.384 nan 8.250 nan 0.000 0.444 90 S N 0.387 116.016 115.700 -0.118 0.000 2.515 90 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 90 S C 0.961 175.446 174.600 -0.192 0.000 0.987 90 S CA 0.149 58.270 58.200 -0.132 0.000 0.936 90 S CB 0.032 63.165 63.200 -0.112 0.000 0.766 90 S HN 0.038 nan 8.310 nan 0.000 0.528 91 R N 0.373 120.721 120.500 -0.253 0.000 2.748 91 R HA 0.523 4.863 4.340 -0.000 0.000 0.220 91 R C 1.722 177.944 176.300 -0.130 0.000 1.404 91 R CA -0.081 55.886 56.100 -0.222 0.000 1.039 91 R CB -0.962 29.151 30.300 -0.310 0.000 1.904 91 R HN 0.219 nan 8.270 nan 0.000 0.529 92 G N 0.254 108.995 108.800 -0.097 0.000 3.061 92 G HA2 0.151 4.111 3.960 -0.000 0.000 0.208 92 G HA3 0.151 4.111 3.960 -0.000 0.000 0.208 92 G C 0.208 175.077 174.900 -0.053 0.000 1.175 92 G CA 0.153 45.215 45.100 -0.064 0.000 0.812 92 G HN 0.240 nan 8.290 nan 0.000 0.523 93 I N 0.828 121.362 120.570 -0.061 0.000 2.382 93 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 93 I C -0.779 175.313 176.117 -0.041 0.000 1.002 93 I CA -0.943 60.331 61.300 -0.043 0.000 1.135 93 I CB 1.839 39.819 38.000 -0.033 0.000 1.288 93 I HN -0.180 nan 8.210 nan 0.000 0.448 94 D N 5.314 125.693 120.400 -0.035 0.000 2.372 94 D HA 0.642 5.282 4.640 -0.000 0.000 0.243 94 D C -0.604 175.673 176.300 -0.038 0.000 1.121 94 D CA 0.247 54.226 54.000 -0.036 0.000 0.898 94 D CB 1.325 42.107 40.800 -0.031 0.000 1.202 94 D HN 0.665 nan 8.370 nan 0.000 0.428 95 A N 2.091 124.883 122.820 -0.047 0.000 2.589 95 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 95 A C -1.565 175.968 177.584 -0.085 0.000 1.062 95 A CA -0.645 51.358 52.037 -0.058 0.000 0.686 95 A CB 1.467 20.445 19.000 -0.037 0.000 1.282 95 A HN 0.421 nan 8.150 nan 0.000 0.404 96 V N 0.400 120.234 119.914 -0.134 0.000 3.102 96 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 96 V C 0.284 176.242 176.094 -0.225 0.000 1.135 96 V CA 0.315 62.487 62.300 -0.213 0.000 1.022 96 V CB 2.440 34.044 31.823 -0.365 0.000 1.056 96 V HN 1.787 nan 8.190 nan 0.000 0.436 97 G N 1.826 110.495 108.800 -0.219 0.000 2.481 97 G HA2 0.878 4.838 3.960 -0.000 0.000 0.315 97 G HA3 0.878 4.838 3.960 -0.000 0.000 0.315 97 G C -1.048 173.817 174.900 -0.058 0.000 1.231 97 G CA -0.115 44.916 45.100 -0.116 0.000 0.968 97 G HN 1.360 nan 8.290 nan 0.000 0.482 98 A N 0.653 123.491 122.820 0.030 0.000 2.469 98 A HA 0.711 5.031 4.320 -0.000 0.000 0.299 98 A C -0.075 177.561 177.584 0.087 0.000 1.098 98 A CA -0.394 51.732 52.037 0.149 0.000 0.737 98 A CB 1.877 21.010 19.000 0.222 0.000 1.312 98 A HN 0.681 nan 8.150 nan 0.000 0.414 99 D N -0.188 120.265 120.400 0.088 0.000 2.440 99 D HA 0.440 5.079 4.640 -0.000 0.000 0.216 99 D C 0.370 176.694 176.300 0.040 0.000 1.150 99 D CA 0.615 54.646 54.000 0.052 0.000 0.832 99 D CB 0.455 41.283 40.800 0.046 0.000 0.992 99 D HN 1.077 nan 8.370 nan 0.000 0.502 100 G N -1.323 107.506 108.800 0.048 0.000 2.356 100 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 100 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 100 G C 0.294 175.220 174.900 0.044 0.000 1.423 100 G CA -0.230 44.891 45.100 0.036 0.000 0.806 100 G HN 0.132 nan 8.290 nan 0.000 0.527 101 A N -0.406 122.434 122.820 0.034 0.000 1.898 101 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 101 A C 1.990 179.599 177.584 0.041 0.000 1.181 101 A CA 2.391 54.450 52.037 0.036 0.000 0.620 101 A CB -0.636 18.380 19.000 0.026 0.000 0.819 101 A HN 0.941 nan 8.150 nan 0.000 0.442 102 E N 0.071 120.290 120.200 0.031 0.000 2.038 102 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 102 E C 1.986 178.607 176.600 0.034 0.000 1.000 102 E CA 1.720 58.136 56.400 0.026 0.000 0.803 102 E CB -0.315 29.393 29.700 0.014 0.000 0.750 102 E HN 0.716 nan 8.360 nan 0.000 0.448 103 E N -0.255 119.969 120.200 0.041 0.000 2.153 103 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 103 E C 1.890 178.571 176.600 0.134 0.000 0.988 103 E CA 1.017 57.447 56.400 0.049 0.000 0.811 103 E CB -0.197 29.548 29.700 0.074 0.000 0.746 103 E HN 0.406 nan 8.360 nan 0.000 0.466 104 A N 1.223 124.129 122.820 0.144 0.000 1.873 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 104 A C 2.184 179.866 177.584 0.163 0.000 1.186 104 A CA 1.331 53.474 52.037 0.177 0.000 0.616 104 A CB -0.422 18.640 19.000 0.104 0.000 0.823 104 A HN 0.166 nan 8.150 nan 0.000 0.442 105 R N -1.222 119.342 120.500 0.107 0.000 2.091 105 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 105 R C 2.124 178.502 176.300 0.129 0.000 1.136 105 R CA 1.487 57.643 56.100 0.094 0.000 0.959 105 R CB -0.631 29.700 30.300 0.051 0.000 0.856 105 R HN 0.482 nan 8.270 nan 0.000 0.437 106 L N -0.063 121.227 121.223 0.111 0.000 1.990 106 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 106 L C 1.963 178.957 176.870 0.206 0.000 1.072 106 L CA 1.857 56.787 54.840 0.149 0.000 0.755 106 L CB -0.588 41.466 42.059 -0.009 0.000 0.889 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 Y N -0.820 119.579 120.300 0.165 0.000 2.181 107 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 107 Y C 2.396 178.366 175.900 0.116 0.000 1.146 107 Y CA 1.492 59.674 58.100 0.136 0.000 1.164 107 Y CB -0.506 38.000 38.460 0.077 0.000 0.982 107 Y HN 0.138 nan 8.280 nan 0.000 0.515 108 L N -1.135 120.245 121.223 0.260 0.000 2.042 108 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 108 L C 2.434 179.369 176.870 0.109 0.000 1.076 108 L CA 1.939 56.871 54.840 0.153 0.000 0.749 108 L CB -0.651 41.478 42.059 0.116 0.000 0.893 108 L HN 0.300 nan 8.230 nan 0.000 0.432 109 H N -0.734 118.349 119.070 0.022 0.000 2.270 109 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 109 H C 1.908 177.131 175.328 -0.174 0.000 1.077 109 H CA 2.125 58.092 56.048 -0.135 0.000 1.294 109 H CB -0.194 29.404 29.762 -0.275 0.000 1.371 109 H HN 0.244 nan 8.280 nan 0.000 0.491 110 Y N -1.147 119.124 120.300 -0.048 0.000 2.517 110 Y HA 0.124 4.674 4.550 -0.000 0.000 0.281 110 Y C 0.859 176.743 175.900 -0.027 0.000 1.125 110 Y CA 0.402 58.450 58.100 -0.087 0.000 1.283 110 Y CB 0.501 38.964 38.460 0.004 0.000 1.042 110 Y HN 0.214 nan 8.280 nan 0.000 0.547 111 Q N 0.859 120.764 119.800 0.174 0.000 2.571 111 Q HA 0.225 4.565 4.340 -0.000 0.000 0.243 111 Q C 0.167 176.211 176.000 0.073 0.000 1.055 111 Q CA -0.100 55.792 55.803 0.148 0.000 0.815 111 Q CB 0.397 29.280 28.738 0.242 0.000 1.151 111 Q HN 0.182 nan 8.270 nan 0.000 0.519 112 K N 1.855 122.273 120.400 0.029 0.000 2.432 112 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 112 K C 0.993 177.598 176.600 0.009 0.000 1.038 112 K CA 0.467 56.755 56.287 0.003 0.000 0.986 112 K CB 0.407 32.894 32.500 -0.021 0.000 0.782 112 K HN 0.482 nan 8.250 nan 0.000 0.485 113 R N 0.932 121.442 120.500 0.016 0.000 2.189 113 R HA 0.026 4.366 4.340 -0.000 0.000 0.223 113 R C 0.815 177.117 176.300 0.004 0.000 1.092 113 R CA 0.477 56.582 56.100 0.008 0.000 0.989 113 R CB -0.732 29.572 30.300 0.006 0.000 0.876 113 R HN 0.101 nan 8.270 nan 0.000 0.457 114 I N 2.294 122.870 120.570 0.010 0.000 2.845 114 I HA -0.099 4.071 4.170 -0.000 0.000 0.290 114 I C 1.270 177.390 176.117 0.005 0.000 1.202 114 I CA 0.557 61.859 61.300 0.004 0.000 1.406 114 I CB 0.814 38.823 38.000 0.016 0.000 1.383 114 I HN 0.262 nan 8.210 nan 0.000 0.549 115 G N 6.689 115.489 108.800 -0.000 0.000 3.192 115 G HA2 0.412 4.372 3.960 -0.000 0.000 0.239 115 G HA3 0.412 4.372 3.960 -0.000 0.000 0.239 115 G C -0.109 174.793 174.900 0.003 0.000 1.084 115 G CA 0.079 45.181 45.100 0.002 0.000 0.784 115 G HN 0.484 nan 8.290 nan 0.000 0.540 119 T N 2.886 117.408 114.554 -0.052 0.000 2.906 119 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 119 T C -1.231 173.416 174.700 -0.089 0.000 1.061 119 T CA -0.388 61.681 62.100 -0.053 0.000 1.000 119 T CB 2.038 70.885 68.868 -0.035 0.000 1.103 119 T HN 0.627 nan 8.240 nan 0.000 0.486 120 D N 1.420 121.777 120.400 -0.072 0.000 2.383 120 D HA 0.323 4.963 4.640 -0.000 0.000 0.248 120 D C 1.096 177.348 176.300 -0.080 0.000 1.170 120 D CA -0.338 53.609 54.000 -0.088 0.000 0.977 120 D CB 1.112 41.878 40.800 -0.057 0.000 1.120 120 D HN 0.489 nan 8.370 nan 0.000 0.481 121 L N 0.323 121.497 121.223 -0.081 0.000 2.425 121 L HA 0.145 4.485 4.340 -0.000 0.000 0.215 121 L C 1.275 178.139 176.870 -0.010 0.000 1.065 121 L CA -0.026 54.790 54.840 -0.040 0.000 0.842 121 L CB -0.021 42.021 42.059 -0.028 0.000 1.033 121 L HN 0.110 nan 8.230 nan 0.000 0.474 125 P HA 0.122 nan 4.420 nan 0.000 0.218 125 P C -0.453 176.854 177.300 0.011 0.000 1.151 125 P CA 0.796 63.901 63.100 0.009 0.000 0.850 125 P CB 0.351 32.056 31.700 0.008 0.000 0.801 126 E N 0.870 121.077 120.200 0.012 0.000 2.175 126 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 126 E C -0.227 176.382 176.600 0.015 0.000 0.969 126 E CA -0.555 55.853 56.400 0.014 0.000 0.796 126 E CB 1.136 30.845 29.700 0.015 0.000 1.104 126 E HN 0.166 nan 8.360 nan 0.000 0.395 127 S N 2.194 117.904 115.700 0.017 0.000 2.624 127 S HA 0.238 4.708 4.470 -0.000 0.000 0.263 127 S C 1.309 175.919 174.600 0.017 0.000 1.287 127 S CA -0.261 57.949 58.200 0.017 0.000 0.990 127 S CB 1.468 64.682 63.200 0.022 0.000 0.950 127 S HN 0.672 nan 8.310 nan 0.000 0.561 128 G N 0.238 109.045 108.800 0.011 0.000 2.442 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 128 G C 1.194 176.106 174.900 0.019 0.000 1.141 128 G CA 0.970 46.073 45.100 0.005 0.000 0.763 128 G HN 0.692 nan 8.290 nan 0.000 0.554 129 L N 0.881 122.124 121.223 0.034 0.000 2.017 129 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 129 L C 2.088 178.982 176.870 0.040 0.000 1.073 129 L CA 2.239 57.109 54.840 0.050 0.000 0.745 129 L CB -0.576 41.521 42.059 0.064 0.000 0.894 129 L HN 0.072 nan 8.230 nan 0.000 0.432 130 D N -0.433 119.986 120.400 0.032 0.000 2.149 130 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 130 D C 2.197 178.512 176.300 0.025 0.000 0.990 130 D CA 1.580 55.595 54.000 0.026 0.000 0.839 130 D CB -0.234 40.579 40.800 0.021 0.000 0.948 130 D HN 0.355 nan 8.370 nan 0.000 0.460 131 L N 0.930 122.168 121.223 0.024 0.000 2.012 131 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 131 L C 2.124 179.011 176.870 0.027 0.000 1.073 131 L CA 1.421 56.276 54.840 0.025 0.000 0.748 131 L CB -0.628 41.445 42.059 0.024 0.000 0.891 131 L HN -0.023 nan 8.230 nan 0.000 0.431 132 I N -0.782 119.805 120.570 0.030 0.000 2.286 132 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 132 I C 2.648 178.786 176.117 0.034 0.000 1.115 132 I CA 1.131 62.451 61.300 0.034 0.000 1.392 132 I CB -0.322 37.703 38.000 0.041 0.000 1.065 132 I HN 0.246 nan 8.210 nan 0.000 0.418 133 R N 0.346 120.866 120.500 0.034 0.000 2.073 133 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 133 R C 2.494 178.808 176.300 0.023 0.000 1.134 133 R CA 2.189 58.307 56.100 0.029 0.000 0.952 133 R CB -0.806 29.511 30.300 0.027 0.000 0.850 133 R HN 0.521 nan 8.270 nan 0.000 0.433 134 T N -0.581 113.986 114.554 0.021 0.000 2.788 134 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 134 T C 1.943 176.654 174.700 0.019 0.000 1.044 134 T CA 1.158 63.268 62.100 0.017 0.000 1.139 134 T CB -0.339 68.537 68.868 0.015 0.000 0.867 134 T HN 0.137 nan 8.240 nan 0.000 0.454 135 I N 0.749 121.334 120.570 0.025 0.000 2.252 135 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 135 I C 3.004 179.136 176.117 0.024 0.000 1.102 135 I CA 0.971 62.287 61.300 0.027 0.000 1.385 135 I CB -0.245 37.773 38.000 0.031 0.000 1.064 135 I HN 0.089 nan 8.210 nan 0.000 0.414 136 R N 0.970 121.485 120.500 0.025 0.000 2.189 136 R HA 0.042 4.382 4.340 -0.000 0.000 0.218 136 R C 1.912 178.223 176.300 0.018 0.000 1.074 136 R CA 1.129 57.243 56.100 0.024 0.000 0.991 136 R CB -0.689 29.628 30.300 0.029 0.000 0.883 136 R HN 0.315 nan 8.270 nan 0.000 0.457 137 A N 1.146 123.976 122.820 0.016 0.000 2.259 137 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 137 A C 0.864 178.454 177.584 0.009 0.000 1.201 137 A CA 0.246 52.289 52.037 0.011 0.000 0.824 137 A CB -0.153 18.852 19.000 0.008 0.000 0.838 137 A HN 0.333 nan 8.150 nan 0.000 0.485 138 S N -1.161 114.547 115.700 0.013 0.000 2.806 138 S HA 0.382 4.852 4.470 -0.000 0.000 0.315 138 S C 0.894 175.502 174.600 0.014 0.000 1.127 138 S CA 0.138 58.346 58.200 0.013 0.000 0.918 138 S CB 0.832 64.043 63.200 0.017 0.000 1.240 138 S HN 0.303 nan 8.310 nan 0.000 0.552 139 E N 0.789 120.998 120.200 0.016 0.000 2.333 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 139 E C 0.819 177.428 176.600 0.015 0.000 1.007 139 E CA 0.782 57.191 56.400 0.015 0.000 0.845 139 E CB -0.266 29.443 29.700 0.016 0.000 0.766 139 E HN 0.664 nan 8.360 nan 0.000 0.507 140 R N 0.346 120.858 120.500 0.020 0.000 2.515 140 R HA 0.357 4.697 4.340 -0.000 0.000 0.294 140 R C 1.666 177.978 176.300 0.020 0.000 1.021 140 R CA 0.451 56.563 56.100 0.021 0.000 1.081 140 R CB 0.291 30.608 30.300 0.028 0.000 1.263 140 R HN 0.179 nan 8.270 nan 0.000 0.557 141 A N 1.343 124.174 122.820 0.018 0.000 2.032 141 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 141 A C 2.155 179.751 177.584 0.019 0.000 1.165 141 A CA 1.907 53.955 52.037 0.019 0.000 0.645 141 A CB -0.168 18.842 19.000 0.017 0.000 0.807 141 A HN 0.377 nan 8.150 nan 0.000 0.453 142 A N -1.227 121.603 122.820 0.017 0.000 2.238 142 A HA 0.391 4.711 4.320 -0.000 0.000 0.208 142 A C 0.854 178.448 177.584 0.016 0.000 1.177 142 A CA -0.072 51.975 52.037 0.016 0.000 0.804 142 A CB -0.544 18.464 19.000 0.012 0.000 0.823 142 A HN 0.578 nan 8.150 nan 0.000 0.482 143 L N 1.158 122.392 121.223 0.018 0.000 2.540 143 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 143 L C 0.257 177.137 176.870 0.018 0.000 1.212 143 L CA 0.412 55.263 54.840 0.018 0.000 0.893 143 L CB 0.275 42.347 42.059 0.021 0.000 1.138 143 L HN 0.146 nan 8.230 nan 0.000 0.491 144 S N 6.399 122.108 115.700 0.015 0.000 2.510 144 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 144 S C -0.100 174.508 174.600 0.013 0.000 1.284 144 S CA -0.115 58.093 58.200 0.015 0.000 1.059 144 S CB -0.074 63.133 63.200 0.012 0.000 0.901 144 S HN 0.481 nan 8.310 nan 0.000 0.491 145 I N 4.005 124.584 120.570 0.015 0.000 2.466 145 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 145 I C -0.673 175.448 176.117 0.006 0.000 1.026 145 I CA -0.448 60.858 61.300 0.010 0.000 1.078 145 I CB 1.600 39.609 38.000 0.014 0.000 1.249 145 I HN 0.450 nan 8.210 nan 0.000 0.429 146 I N 6.364 126.928 120.570 -0.009 0.000 2.378 146 I HA 0.407 4.576 4.170 -0.000 0.000 0.291 146 I C -0.418 175.658 176.117 -0.069 0.000 0.992 146 I CA -0.916 60.370 61.300 -0.022 0.000 1.154 146 I CB 1.899 39.889 38.000 -0.017 0.000 1.315 146 I HN 0.163 nan 8.210 nan 0.000 0.448 147 V N 7.075 126.914 119.914 -0.125 0.000 2.481 147 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 147 V C -0.106 175.792 176.094 -0.327 0.000 1.042 147 V CA -0.567 61.568 62.300 -0.275 0.000 0.928 147 V CB 1.979 33.510 31.823 -0.487 0.000 0.986 147 V HN 0.416 nan 8.190 nan 0.000 0.462 148 V N 3.781 123.523 119.914 -0.286 0.000 2.447 148 V HA 0.546 4.666 4.120 -0.000 0.000 0.292 148 V C -0.199 175.758 176.094 -0.229 0.000 1.021 148 V CA -0.163 62.004 62.300 -0.221 0.000 0.850 148 V CB 1.711 33.461 31.823 -0.122 0.000 1.005 148 V HN 0.871 nan 8.190 nan 0.000 0.426 149 S N 2.812 118.368 115.700 -0.240 0.000 2.568 149 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 149 S C 0.786 175.356 174.600 -0.051 0.000 1.089 149 S CA 0.315 58.416 58.200 -0.166 0.000 0.945 149 S CB 2.085 65.140 63.200 -0.242 0.000 1.077 149 S HN 0.875 nan 8.310 nan 0.000 0.485 150 G N 1.101 109.888 108.800 -0.023 0.000 2.798 150 G HA2 0.176 4.136 3.960 -0.000 0.000 0.200 150 G HA3 0.176 4.136 3.960 -0.000 0.000 0.200 150 G C -0.329 174.585 174.900 0.023 0.000 1.092 150 G CA 0.037 45.138 45.100 0.002 0.000 0.800 150 G HN 0.643 nan 8.290 nan 0.000 0.566 151 D N 0.642 121.056 120.400 0.025 0.000 2.464 151 D HA 0.539 5.179 4.640 -0.000 0.000 0.243 151 D C -0.302 176.030 176.300 0.053 0.000 1.104 151 D CA -0.257 53.763 54.000 0.033 0.000 0.883 151 D CB 1.103 41.915 40.800 0.021 0.000 1.050 151 D HN 0.048 nan 8.370 nan 0.000 0.524 152 T N 1.875 116.475 114.554 0.077 0.000 2.654 152 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 152 T C -1.846 172.901 174.700 0.080 0.000 1.062 152 T CA -0.499 61.667 62.100 0.110 0.000 1.041 152 T CB 1.259 70.263 68.868 0.227 0.000 1.417 152 T HN 0.502 nan 8.240 nan 0.000 0.510 153 D N -1.025 119.418 120.400 0.072 0.000 2.643 153 D HA 0.398 5.038 4.640 -0.000 0.000 0.283 153 D C 0.912 177.206 176.300 -0.010 0.000 1.242 153 D CA -0.619 53.397 54.000 0.027 0.000 0.863 153 D CB 0.427 41.240 40.800 0.022 0.000 1.382 153 D HN 0.251 nan 8.370 nan 0.000 0.444 154 V N 0.252 120.148 119.914 -0.031 0.000 2.287 154 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 154 V C 2.099 178.155 176.094 -0.064 0.000 1.053 154 V CA 2.221 64.481 62.300 -0.067 0.000 1.027 154 V CB -0.788 31.004 31.823 -0.051 0.000 0.646 154 V HN 0.605 nan 8.190 nan 0.000 0.447 155 E N -0.431 119.755 120.200 -0.024 0.000 2.110 155 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 155 E C 2.258 178.862 176.600 0.007 0.000 0.988 155 E CA 1.351 57.748 56.400 -0.005 0.000 0.804 155 E CB -0.072 29.634 29.700 0.009 0.000 0.745 155 E HN 0.715 nan 8.360 nan 0.000 0.458 156 E N 0.670 120.881 120.200 0.019 0.000 2.072 156 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 156 E C 2.068 178.698 176.600 0.050 0.000 0.982 156 E CA 0.870 57.306 56.400 0.060 0.000 0.803 156 E CB -0.038 29.721 29.700 0.099 0.000 0.755 156 E HN 0.197 nan 8.360 nan 0.000 0.453 157 A N 0.600 123.371 122.820 -0.082 0.000 1.883 157 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 157 A C 2.413 179.814 177.584 -0.305 0.000 1.186 157 A CA 1.638 53.405 52.037 -0.450 0.000 0.624 157 A CB -0.811 17.709 19.000 -0.800 0.000 0.822 157 A HN 0.238 nan 8.150 nan 0.000 0.444 158 V N 0.529 120.328 119.914 -0.190 0.000 2.295 158 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 158 V C 2.250 178.330 176.094 -0.024 0.000 1.049 158 V CA 2.302 64.511 62.300 -0.152 0.000 1.024 158 V CB -0.878 30.892 31.823 -0.089 0.000 0.648 158 V HN 0.501 nan 8.190 nan 0.000 0.447 159 D N -0.008 120.439 120.400 0.078 0.000 2.133 159 D HA -0.116 4.524 4.640 -0.000 0.000 0.192 159 D C 1.183 177.567 176.300 0.140 0.000 1.001 159 D CA 1.038 55.126 54.000 0.147 0.000 0.844 159 D CB -0.426 40.434 40.800 0.101 0.000 0.944 159 D HN 0.295 nan 8.370 nan 0.000 0.447 163 L N 0.919 122.229 121.223 0.145 0.000 2.612 163 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 163 L C 1.258 178.173 176.870 0.075 0.000 1.140 163 L CA 0.848 55.746 54.840 0.098 0.000 0.896 163 L CB 0.383 42.495 42.059 0.088 0.000 1.065 163 L HN 0.464 nan 8.230 nan 0.000 0.447 164 G N 0.770 109.612 108.800 0.070 0.000 2.160 164 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 164 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 164 G C 0.321 175.251 174.900 0.051 0.000 1.022 164 G CA 0.192 45.323 45.100 0.052 0.000 0.741 164 G HN 0.263 nan 8.290 nan 0.000 0.508 165 V N -1.987 117.966 119.914 0.065 0.000 2.843 165 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 165 V C 1.749 177.877 176.094 0.057 0.000 1.065 165 V CA 0.246 62.585 62.300 0.065 0.000 1.116 165 V CB 1.336 33.214 31.823 0.091 0.000 0.968 165 V HN 0.409 nan 8.190 nan 0.000 0.487 166 V N 1.661 121.600 119.914 0.043 0.000 2.287 166 V HA -0.047 4.072 4.120 -0.000 0.000 0.248 166 V C 0.971 177.094 176.094 0.048 0.000 1.053 166 V CA 2.591 64.913 62.300 0.036 0.000 1.027 166 V CB -0.800 31.038 31.823 0.025 0.000 0.646 166 V HN 1.194 nan 8.190 nan 0.000 0.447 167 D N -3.571 116.866 120.400 0.062 0.000 2.665 167 D HA 0.336 4.976 4.640 -0.000 0.000 0.287 167 D C -1.760 174.627 176.300 0.144 0.000 1.266 167 D CA -0.538 53.519 54.000 0.095 0.000 0.830 167 D CB 2.221 43.060 40.800 0.065 0.000 1.356 167 D HN -0.028 nan 8.370 nan 0.000 0.437 168 F N 1.933 121.879 119.950 -0.008 0.000 2.612 168 F HA 0.496 5.023 4.527 0.000 0.000 0.332 168 F C -1.455 174.339 175.800 -0.009 0.000 1.167 168 F CA -0.560 57.435 58.000 -0.008 0.000 0.970 168 F CB 0.741 39.734 39.000 -0.012 0.000 1.234 168 F HN 0.132 nan 8.300 nan 0.000 0.453 169 L N 6.766 128.023 121.223 0.057 0.000 2.346 169 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 169 L C -0.670 176.224 176.870 0.040 0.000 1.006 169 L CA -1.025 53.856 54.840 0.070 0.000 0.817 169 L CB 2.052 44.110 42.059 -0.002 0.000 1.272 169 L HN 0.550 nan 8.230 nan 0.000 0.421 170 L N 2.523 123.802 121.223 0.092 0.000 2.395 170 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 170 L C 0.300 177.177 176.870 0.013 0.000 1.133 170 L CA -0.503 54.377 54.840 0.065 0.000 0.812 170 L CB 1.008 43.120 42.059 0.088 0.000 1.125 170 L HN 0.553 nan 8.230 nan 0.000 0.452 171 K N 2.457 122.855 120.400 -0.003 0.000 2.202 171 K HA 0.292 4.612 4.320 -0.000 0.000 0.264 171 K C -2.140 174.456 176.600 -0.005 0.000 1.010 171 K CA -1.352 54.926 56.287 -0.015 0.000 0.940 171 K CB 0.186 32.672 32.500 -0.023 0.000 0.983 171 K HN 0.362 nan 8.250 nan 0.000 0.475 172 P HA 0.030 nan 4.420 nan 0.000 0.278 172 P C 0.386 177.664 177.300 -0.036 0.000 1.238 172 P CA -0.417 62.667 63.100 -0.026 0.000 0.794 172 P CB 0.861 32.546 31.700 -0.025 0.000 0.955 173 V N 1.522 121.405 119.914 -0.052 0.000 3.691 173 V HA -0.174 3.946 4.120 -0.000 0.000 0.225 173 V C 1.115 177.166 176.094 -0.072 0.000 0.773 173 V CA 2.224 64.484 62.300 -0.067 0.000 1.024 173 V CB -0.078 31.690 31.823 -0.091 0.000 1.029 173 V HN 0.911 nan 8.190 nan 0.000 0.382 174 D N -4.447 115.890 120.400 -0.105 0.000 2.289 174 D HA 0.223 4.862 4.640 -0.000 0.000 0.051 174 D C 0.053 176.258 176.300 -0.159 0.000 1.458 174 D CA 0.401 54.340 54.000 -0.102 0.000 0.899 174 D CB -0.047 40.720 40.800 -0.055 0.000 3.034 174 D HN 0.404 nan 8.370 nan 0.000 0.204 175 L N -0.813 120.345 121.223 -0.108 0.000 1.178 175 L HA 0.089 4.429 4.340 -0.000 0.000 0.502 175 L C 1.460 178.342 176.870 0.021 0.000 0.782 175 L CA 0.432 55.229 54.840 -0.072 0.000 2.187 175 L CB -0.492 41.513 42.059 -0.090 0.000 1.222 175 L HN 0.321 nan 8.230 nan 0.000 0.480 176 G N 0.661 109.464 108.800 0.004 0.000 2.740 176 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.208 176 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.208 176 G C 1.222 176.133 174.900 0.018 0.000 1.148 176 G CA 1.008 46.118 45.100 0.016 0.000 0.795 176 G HN 0.275 nan 8.290 nan 0.000 0.526 177 K N -0.065 120.344 120.400 0.015 0.000 2.128 177 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 177 K C 2.284 178.911 176.600 0.046 0.000 1.050 177 K CA 0.243 56.541 56.287 0.018 0.000 0.966 177 K CB -0.183 32.316 32.500 -0.002 0.000 0.759 177 K HN 0.248 nan 8.250 nan 0.000 0.454 178 L N 1.980 123.257 121.223 0.089 0.000 2.051 178 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 178 L C 2.283 179.190 176.870 0.062 0.000 1.076 178 L CA 1.272 56.179 54.840 0.112 0.000 0.758 178 L CB -0.502 41.679 42.059 0.204 0.000 0.890 178 L HN 0.188 nan 8.230 nan 0.000 0.433 179 L N -0.378 120.876 121.223 0.053 0.000 2.013 179 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 179 L C 2.587 179.473 176.870 0.026 0.000 1.073 179 L CA 1.843 56.703 54.840 0.034 0.000 0.753 179 L CB -0.759 41.317 42.059 0.029 0.000 0.890 179 L HN 0.363 nan 8.230 nan 0.000 0.432 180 E N -0.805 119.410 120.200 0.026 0.000 2.058 180 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 180 E C 2.269 178.879 176.600 0.018 0.000 0.997 180 E CA 1.390 57.802 56.400 0.020 0.000 0.801 180 E CB -0.373 29.338 29.700 0.019 0.000 0.746 180 E HN 0.347 nan 8.360 nan 0.000 0.450 181 L N 0.423 121.659 121.223 0.021 0.000 1.989 181 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 181 L C 2.676 179.553 176.870 0.012 0.000 1.071 181 L CA 1.546 56.396 54.840 0.016 0.000 0.749 181 L CB -0.932 41.139 42.059 0.021 0.000 0.890 181 L HN 0.090 nan 8.230 nan 0.000 0.431 182 V N -3.129 116.793 119.914 0.013 0.000 2.515 182 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 182 V C 2.070 178.169 176.094 0.007 0.000 1.058 182 V CA 2.075 64.380 62.300 0.007 0.000 1.064 182 V CB -1.326 30.501 31.823 0.006 0.000 0.675 182 V HN 0.572 nan 8.190 nan 0.000 0.461 183 N N 0.255 118.961 118.700 0.010 0.000 2.094 183 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 183 N C 2.003 177.518 175.510 0.008 0.000 1.023 183 N CA 1.605 54.660 53.050 0.009 0.000 0.857 183 N CB -0.111 38.383 38.487 0.012 0.000 1.013 183 N HN 0.398 nan 8.380 nan 0.000 0.426 184 K N 0.519 120.924 120.400 0.009 0.000 2.062 184 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 184 K C 0.568 177.171 176.600 0.005 0.000 1.051 184 K CA 0.835 57.127 56.287 0.008 0.000 0.941 184 K CB -0.026 32.479 32.500 0.009 0.000 0.719 184 K HN 0.539 nan 8.250 nan 0.000 0.440 185 E N 0.000 120.202 120.200 0.003 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 185 E CA 0.000 56.401 56.400 0.001 0.000 0.976 185 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440