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 1t1d_1_A DATA FIRST_RESID 66 DATA SEQUENCE ERVVINVSGL RFETQLKTLN QFPDTLLGNP QKRNRYYDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYFY QSGGRLRRPV NVPLDVFSEE IKFYELGENA FERYREDEGF 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 66 E HA 0.000 nan 4.350 nan 0.000 0.291 66 E C 0.000 176.637 176.600 0.061 0.000 1.382 66 E CA 0.000 56.428 56.400 0.047 0.000 0.976 66 E CB 0.000 29.728 29.700 0.047 0.000 0.812 67 R N 1.669 122.212 120.500 0.072 0.000 2.340 67 R HA 0.588 4.928 4.340 -0.000 0.000 0.300 67 R C -1.084 175.293 176.300 0.127 0.000 1.069 67 R CA -0.267 55.886 56.100 0.088 0.000 0.984 67 R CB 0.823 31.172 30.300 0.082 0.000 1.003 67 R HN 0.327 nan 8.270 nan 0.000 0.459 68 V N 5.225 125.227 119.914 0.146 0.000 2.555 68 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 68 V C -0.653 175.582 176.094 0.235 0.000 1.038 68 V CA -0.870 61.563 62.300 0.222 0.000 0.887 68 V CB 2.037 33.959 31.823 0.165 0.000 0.991 68 V HN 0.518 nan 8.190 nan 0.000 0.434 69 V N 6.045 126.135 119.914 0.293 0.000 2.384 69 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 69 V C -0.240 176.066 176.094 0.353 0.000 1.020 69 V CA -0.332 62.124 62.300 0.260 0.000 0.850 69 V CB 1.560 33.489 31.823 0.177 0.000 0.987 69 V HN 0.671 nan 8.190 nan 0.000 0.436 70 I N 4.660 125.427 120.570 0.328 0.000 2.354 70 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 70 I C -0.097 176.181 176.117 0.268 0.000 1.007 70 I CA -0.368 61.125 61.300 0.322 0.000 1.167 70 I CB 1.371 39.489 38.000 0.195 0.000 1.320 70 I HN 0.512 nan 8.210 nan 0.000 0.458 71 N N 7.039 125.901 118.700 0.269 0.000 2.462 71 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 71 N C -1.039 174.591 175.510 0.200 0.000 1.010 71 N CA -0.313 52.894 53.050 0.261 0.000 0.939 71 N CB 1.236 39.908 38.487 0.309 0.000 1.127 71 N HN 0.273 nan 8.380 nan 0.000 0.509 72 V N 3.072 123.062 119.914 0.128 0.000 2.288 72 V HA 0.211 4.331 4.120 -0.000 0.000 0.266 72 V C 0.534 176.676 176.094 0.080 0.000 1.048 72 V CA -0.591 61.709 62.300 -0.000 0.000 0.842 72 V CB 0.095 31.831 31.823 -0.146 0.000 1.064 72 V HN 0.844 nan 8.190 nan 0.000 0.472 73 S N 3.969 119.694 115.700 0.042 0.000 3.641 73 S HA -0.220 4.250 4.470 -0.000 0.000 0.346 73 S C 1.495 176.212 174.600 0.193 0.000 1.074 73 S CA 1.390 59.683 58.200 0.155 0.000 1.026 73 S CB -1.357 61.890 63.200 0.078 0.000 0.908 73 S HN 1.980 nan 8.310 nan 0.000 0.479 74 G N -1.132 107.807 108.800 0.231 0.000 2.213 74 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 74 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 74 G C -0.127 174.831 174.900 0.096 0.000 0.991 74 G CA 0.110 45.297 45.100 0.145 0.000 0.629 74 G HN 1.068 nan 8.290 nan 0.000 0.517 75 L N 2.385 123.674 121.223 0.110 0.000 2.261 75 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 75 L C 0.628 177.509 176.870 0.019 0.000 1.059 75 L CA -0.793 54.065 54.840 0.030 0.000 0.816 75 L CB 0.459 42.567 42.059 0.081 0.000 1.191 75 L HN 0.235 nan 8.230 nan 0.000 0.431 76 R N 4.935 125.388 120.500 -0.079 0.000 2.254 76 R HA 0.470 4.810 4.340 -0.000 0.000 0.318 76 R C -1.200 175.008 176.300 -0.153 0.000 1.031 76 R CA -0.286 55.813 56.100 -0.002 0.000 0.905 76 R CB 0.835 31.156 30.300 0.034 0.000 1.050 76 R HN 0.409 nan 8.270 nan 0.000 0.456 77 F N 0.912 120.918 119.950 0.093 0.000 2.492 77 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 77 F C 0.448 176.328 175.800 0.134 0.000 1.079 77 F CA -0.700 57.385 58.000 0.143 0.000 0.967 77 F CB 1.852 41.002 39.000 0.249 0.000 1.169 77 F HN 0.313 nan 8.300 nan 0.000 0.472 78 E N 0.650 121.018 120.200 0.280 0.000 2.266 78 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 78 E C -0.864 175.847 176.600 0.185 0.000 0.879 78 E CA -0.766 55.755 56.400 0.201 0.000 0.762 78 E CB 2.765 32.544 29.700 0.131 0.000 1.199 78 E HN 0.597 nan 8.360 nan 0.000 0.422 79 T N 0.544 115.185 114.554 0.146 0.000 2.665 79 T HA 0.190 4.540 4.350 -0.000 0.000 0.303 79 T C -1.580 173.164 174.700 0.074 0.000 1.334 79 T CA -0.679 61.482 62.100 0.102 0.000 1.011 79 T CB 1.513 70.430 68.868 0.082 0.000 1.573 79 T HN 0.233 nan 8.240 nan 0.000 0.492 80 Q N 1.365 121.193 119.800 0.047 0.000 2.214 80 Q HA 0.385 4.725 4.340 -0.000 0.000 0.251 80 Q C 0.777 176.785 176.000 0.013 0.000 0.936 80 Q CA -0.570 55.254 55.803 0.035 0.000 0.894 80 Q CB 1.797 30.550 28.738 0.026 0.000 1.252 80 Q HN 0.578 nan 8.270 nan 0.000 0.448 81 L N 2.639 123.872 121.223 0.017 0.000 2.042 81 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 81 L C 1.734 178.593 176.870 -0.017 0.000 1.076 81 L CA 2.056 56.895 54.840 -0.003 0.000 0.749 81 L CB -0.308 41.759 42.059 0.014 0.000 0.893 81 L HN 0.605 nan 8.230 nan 0.000 0.432 82 K N -1.577 118.816 120.400 -0.011 0.000 2.103 82 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 82 K C 1.862 178.443 176.600 -0.032 0.000 1.048 82 K CA 1.835 58.108 56.287 -0.023 0.000 0.930 82 K CB -0.541 31.946 32.500 -0.021 0.000 0.716 82 K HN 0.330 nan 8.250 nan 0.000 0.444 83 T N 1.479 116.021 114.554 -0.020 0.000 2.746 83 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 83 T C 1.740 176.454 174.700 0.022 0.000 1.039 83 T CA 1.077 63.175 62.100 -0.004 0.000 1.142 83 T CB -0.156 68.718 68.868 0.010 0.000 0.866 83 T HN 0.105 nan 8.240 nan 0.000 0.444 84 L N 0.913 122.095 121.223 -0.067 0.000 2.109 84 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 84 L C 2.342 179.254 176.870 0.070 0.000 1.086 84 L CA 0.783 55.532 54.840 -0.151 0.000 0.760 84 L CB -0.568 41.327 42.059 -0.273 0.000 0.910 84 L HN 0.152 nan 8.230 nan 0.000 0.437 85 N N 0.586 119.291 118.700 0.009 0.000 2.520 85 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 85 N C 1.823 177.319 175.510 -0.024 0.000 1.068 85 N CA 0.794 53.851 53.050 0.013 0.000 0.911 85 N CB -0.129 38.351 38.487 -0.011 0.000 0.961 85 N HN 0.575 nan 8.380 nan 0.000 0.446 86 Q N -0.816 118.921 119.800 -0.105 0.000 2.291 86 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 86 Q C -0.441 175.261 176.000 -0.496 0.000 0.970 86 Q CA 0.862 56.463 55.803 -0.336 0.000 0.876 86 Q CB -0.145 28.286 28.738 -0.513 0.000 0.935 86 Q HN 0.134 nan 8.270 nan 0.000 0.455 87 F N 2.394 122.411 119.950 0.111 0.000 2.366 87 F HA 0.366 4.893 4.527 -0.000 0.000 0.357 87 F C -1.850 174.027 175.800 0.128 0.000 1.107 87 F CA -2.964 55.087 58.000 0.086 0.000 1.208 87 F CB 1.539 40.552 39.000 0.022 0.000 1.464 87 F HN -0.022 nan 8.300 nan 0.000 0.501 88 P HA -0.092 nan 4.420 nan 0.000 0.223 88 P C 0.133 177.507 177.300 0.123 0.000 1.151 88 P CA 1.075 64.252 63.100 0.130 0.000 0.787 88 P CB 0.426 32.167 31.700 0.069 0.000 0.788 89 D N 0.723 121.203 120.400 0.133 0.000 2.889 89 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 89 D C 0.737 177.078 176.300 0.068 0.000 1.270 89 D CA 0.434 54.484 54.000 0.084 0.000 0.838 89 D CB 0.055 40.894 40.800 0.065 0.000 1.040 89 D HN 0.290 nan 8.370 nan 0.000 0.480 90 T N -3.755 110.862 114.554 0.105 0.000 2.887 90 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 90 T C 1.125 175.868 174.700 0.073 0.000 1.087 90 T CA -0.806 61.341 62.100 0.077 0.000 1.009 90 T CB 1.766 70.739 68.868 0.175 0.000 1.203 90 T HN -0.043 nan 8.240 nan 0.000 0.518 91 L N 0.312 121.546 121.223 0.019 0.000 1.994 91 L HA 0.080 4.419 4.340 -0.000 0.000 0.208 91 L C 2.270 179.186 176.870 0.076 0.000 1.071 91 L CA 1.428 56.271 54.840 0.005 0.000 0.745 91 L CB -0.505 41.472 42.059 -0.136 0.000 0.892 91 L HN 0.714 nan 8.230 nan 0.000 0.431 92 L N -0.631 120.647 121.223 0.090 0.000 2.376 92 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 92 L C 2.249 179.108 176.870 -0.019 0.000 1.133 92 L CA 0.735 55.574 54.840 -0.003 0.000 0.816 92 L CB -0.684 41.272 42.059 -0.172 0.000 0.933 92 L HN 0.390 nan 8.230 nan 0.000 0.449 93 G N -1.088 107.792 108.800 0.132 0.000 2.880 93 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.209 93 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.209 93 G C 0.442 175.396 174.900 0.090 0.000 1.157 93 G CA -0.131 45.058 45.100 0.149 0.000 0.779 93 G HN 0.187 nan 8.290 nan 0.000 0.539 94 N N 0.488 119.234 118.700 0.077 0.000 2.476 94 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 94 N C -1.611 173.935 175.510 0.060 0.000 0.970 94 N CA -2.371 50.717 53.050 0.063 0.000 0.938 94 N CB 2.611 41.136 38.487 0.063 0.000 1.144 94 N HN -0.200 nan 8.380 nan 0.000 0.500 95 P HA -0.182 nan 4.420 nan 0.000 0.216 95 P C 0.846 178.194 177.300 0.081 0.000 1.154 95 P CA 1.366 64.501 63.100 0.058 0.000 0.865 95 P CB 0.531 32.256 31.700 0.041 0.000 0.789 96 Q N -0.042 119.797 119.800 0.066 0.000 2.124 96 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 96 Q C 2.101 178.156 176.000 0.093 0.000 0.977 96 Q CA 1.640 57.482 55.803 0.066 0.000 0.850 96 Q CB -0.683 28.082 28.738 0.045 0.000 0.901 96 Q HN 0.385 nan 8.270 nan 0.000 0.429 97 K N -0.185 120.281 120.400 0.110 0.000 2.067 97 K HA -0.000 4.319 4.320 -0.000 0.000 0.203 97 K C 2.037 178.806 176.600 0.282 0.000 1.048 97 K CA 0.943 57.325 56.287 0.158 0.000 0.954 97 K CB -0.066 32.502 32.500 0.113 0.000 0.737 97 K HN 0.187 nan 8.250 nan 0.000 0.444 98 R N 1.027 121.671 120.500 0.240 0.000 2.120 98 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 98 R C 1.404 177.988 176.300 0.474 0.000 1.123 98 R CA 1.552 57.851 56.100 0.332 0.000 0.975 98 R CB -0.425 29.923 30.300 0.081 0.000 0.866 98 R HN 0.030 nan 8.270 nan 0.000 0.446 99 N N 0.573 119.477 118.700 0.341 0.000 2.520 99 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 99 N C 1.188 176.836 175.510 0.229 0.000 1.068 99 N CA 0.585 53.830 53.050 0.325 0.000 0.911 99 N CB -0.129 38.456 38.487 0.163 0.000 0.961 99 N HN 0.241 nan 8.380 nan 0.000 0.446 100 R N -0.191 120.403 120.500 0.157 0.000 2.189 100 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 100 R C 0.657 176.804 176.300 -0.254 0.000 1.092 100 R CA 0.684 56.737 56.100 -0.079 0.000 0.989 100 R CB -0.450 29.730 30.300 -0.201 0.000 0.876 100 R HN 0.452 nan 8.270 nan 0.000 0.457 101 Y N -1.668 118.710 120.300 0.130 0.000 2.485 101 Y HA 0.115 4.665 4.550 -0.000 0.000 0.260 101 Y C 0.276 176.208 175.900 0.053 0.000 1.173 101 Y CA -0.869 57.225 58.100 -0.010 0.000 1.252 101 Y CB -0.125 38.130 38.460 -0.341 0.000 1.123 101 Y HN -0.089 nan 8.280 nan 0.000 0.524 102 Y N 2.210 122.546 120.300 0.060 0.000 2.425 102 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 102 Y C 0.031 175.847 175.900 -0.140 0.000 1.157 102 Y CA -0.653 57.328 58.100 -0.198 0.000 1.372 102 Y CB 0.455 38.790 38.460 -0.210 0.000 1.253 102 Y HN 0.028 nan 8.280 nan 0.000 0.536 103 D N 8.657 128.588 120.400 -0.782 0.000 2.454 103 D HA 0.239 4.879 4.640 -0.000 0.000 0.225 103 D C -1.991 173.811 176.300 -0.830 0.000 1.081 103 D CA -2.589 51.070 54.000 -0.568 0.000 0.864 103 D CB 1.471 42.040 40.800 -0.385 0.000 1.040 103 D HN 0.353 nan 8.370 nan 0.000 0.517 104 P HA -0.114 nan 4.420 nan 0.000 0.222 104 P C 1.712 178.898 177.300 -0.191 0.000 1.147 104 P CA 0.258 63.208 63.100 -0.250 0.000 0.790 104 P CB 0.725 32.432 31.700 0.010 0.000 0.780 105 L N -0.673 120.430 121.223 -0.200 0.000 2.156 105 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 105 L C 2.168 178.947 176.870 -0.152 0.000 1.095 105 L CA 1.382 56.136 54.840 -0.143 0.000 0.770 105 L CB -0.052 41.923 42.059 -0.140 0.000 0.914 105 L HN -0.079 nan 8.230 nan 0.000 0.439 106 R N -0.914 119.454 120.500 -0.220 0.000 2.437 106 R HA 0.066 4.406 4.340 -0.000 0.000 0.257 106 R C 0.132 176.322 176.300 -0.184 0.000 0.927 106 R CA 0.033 56.028 56.100 -0.175 0.000 1.078 106 R CB 0.178 30.377 30.300 -0.169 0.000 1.161 106 R HN 0.203 nan 8.270 nan 0.000 0.529 107 N N 2.270 120.792 118.700 -0.297 0.000 2.714 107 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 107 N C -1.458 173.945 175.510 -0.178 0.000 1.024 107 N CA 0.980 53.905 53.050 -0.209 0.000 0.726 107 N CB -0.701 37.797 38.487 0.018 0.000 0.908 107 N HN 0.456 nan 8.380 nan 0.000 0.542 108 E N -0.474 119.484 120.200 -0.402 0.000 2.449 108 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 108 E C -1.150 175.223 176.600 -0.378 0.000 0.992 108 E CA -0.772 55.514 56.400 -0.191 0.000 0.807 108 E CB 0.908 30.582 29.700 -0.043 0.000 1.350 108 E HN 0.166 nan 8.360 nan 0.000 0.462 109 Y N 0.751 121.124 120.300 0.122 0.000 2.335 109 Y HA 0.376 4.926 4.550 -0.000 0.000 0.339 109 Y C -0.616 175.314 175.900 0.049 0.000 0.987 109 Y CA -0.675 57.494 58.100 0.115 0.000 1.140 109 Y CB 0.655 39.255 38.460 0.233 0.000 1.173 109 Y HN 0.351 nan 8.280 nan 0.000 0.486 110 F N 4.882 124.742 119.950 -0.149 0.000 2.427 110 F HA 0.650 5.177 4.527 -0.000 0.000 0.346 110 F C -1.706 173.872 175.800 -0.369 0.000 1.120 110 F CA -1.905 56.005 58.000 -0.151 0.000 1.033 110 F CB 0.424 39.359 39.000 -0.108 0.000 1.126 110 F HN 0.256 nan 8.300 nan 0.000 0.462 111 F N 4.464 123.976 119.950 -0.730 0.000 2.477 111 F HA 0.235 4.762 4.527 -0.000 0.000 0.335 111 F C -0.064 175.137 175.800 -0.999 0.000 1.130 111 F CA -0.975 56.633 58.000 -0.654 0.000 0.948 111 F CB 1.299 40.101 39.000 -0.331 0.000 1.154 111 F HN 0.328 nan 8.300 nan 0.000 0.439 112 D N 4.430 124.424 120.400 -0.677 0.000 2.741 112 D HA 0.255 4.895 4.640 -0.000 0.000 0.233 112 D C -0.076 176.107 176.300 -0.196 0.000 1.160 112 D CA 0.169 53.927 54.000 -0.404 0.000 1.003 112 D CB -0.026 40.705 40.800 -0.116 0.000 1.064 112 D HN 0.500 nan 8.370 nan 0.000 0.503 113 R N 0.542 120.939 120.500 -0.172 0.000 2.869 113 R HA 0.325 4.665 4.340 -0.000 0.000 0.263 113 R C 0.116 176.393 176.300 -0.038 0.000 1.066 113 R CA -1.034 54.986 56.100 -0.135 0.000 0.960 113 R CB 0.912 31.091 30.300 -0.202 0.000 1.221 113 R HN 0.144 nan 8.270 nan 0.000 0.474 114 N N 1.344 120.034 118.700 -0.016 0.000 2.294 114 N HA -0.102 4.638 4.740 -0.000 0.000 0.263 114 N C 0.297 175.872 175.510 0.108 0.000 1.281 114 N CA 0.635 53.715 53.050 0.051 0.000 0.846 114 N CB 0.702 39.228 38.487 0.064 0.000 1.061 114 N HN 0.438 nan 8.380 nan 0.000 0.478 115 R N 3.626 124.203 120.500 0.128 0.000 2.066 115 R HA 0.027 4.366 4.340 -0.000 0.000 0.224 115 R C -0.699 175.747 176.300 0.243 0.000 1.122 115 R CA 0.935 57.151 56.100 0.193 0.000 0.974 115 R CB -0.807 29.595 30.300 0.169 0.000 0.871 115 R HN 0.570 nan 8.270 nan 0.000 0.435 116 P HA -0.004 nan 4.420 nan 0.000 0.222 116 P C 0.618 178.036 177.300 0.196 0.000 1.147 116 P CA 1.288 64.495 63.100 0.178 0.000 0.790 116 P CB 0.156 31.928 31.700 0.120 0.000 0.780 117 S N -1.073 114.770 115.700 0.238 0.000 2.428 117 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 117 S C 1.473 176.213 174.600 0.232 0.000 1.014 117 S CA 0.413 58.809 58.200 0.327 0.000 0.957 117 S CB -1.009 62.416 63.200 0.376 0.000 0.784 117 S HN 0.085 nan 8.310 nan 0.000 0.499 118 F N 2.667 122.620 119.950 0.005 0.000 2.293 118 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 118 F C 1.840 177.487 175.800 -0.255 0.000 1.086 118 F CA 0.908 58.736 58.000 -0.286 0.000 1.375 118 F CB -0.229 38.427 39.000 -0.574 0.000 1.045 118 F HN 0.075 nan 8.300 nan 0.000 0.516 119 D N 0.321 120.777 120.400 0.094 0.000 2.133 119 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 119 D C 2.310 178.611 176.300 0.003 0.000 1.001 119 D CA 1.678 55.767 54.000 0.149 0.000 0.844 119 D CB -0.478 40.426 40.800 0.173 0.000 0.944 119 D HN 0.361 nan 8.370 nan 0.000 0.447 120 A N 0.322 123.147 122.820 0.008 0.000 1.968 120 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 120 A C 2.175 179.781 177.584 0.036 0.000 1.169 120 A CA 0.557 52.648 52.037 0.091 0.000 0.638 120 A CB -0.256 18.822 19.000 0.130 0.000 0.812 120 A HN 0.145 nan 8.150 nan 0.000 0.446 121 I N -0.567 119.837 120.570 -0.277 0.000 2.252 121 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 121 I C 2.389 178.264 176.117 -0.404 0.000 1.102 121 I CA 1.098 62.088 61.300 -0.517 0.000 1.385 121 I CB -1.197 36.123 38.000 -1.133 0.000 1.064 121 I HN 0.363 nan 8.210 nan 0.000 0.414 122 L N 0.262 121.086 121.223 -0.664 0.000 2.056 122 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 122 L C 2.555 179.494 176.870 0.115 0.000 1.078 122 L CA 1.704 56.391 54.840 -0.255 0.000 0.749 122 L CB -1.105 40.798 42.059 -0.260 0.000 0.901 122 L HN 0.185 nan 8.230 nan 0.000 0.433 123 Y N -0.865 119.434 120.300 -0.001 0.000 2.333 123 Y HA -0.290 4.260 4.550 -0.000 0.000 0.290 123 Y C 2.296 178.255 175.900 0.098 0.000 1.144 123 Y CA 1.544 59.682 58.100 0.063 0.000 1.228 123 Y CB -0.541 37.946 38.460 0.046 0.000 0.985 123 Y HN 0.339 nan 8.280 nan 0.000 0.542 124 F N -0.347 119.567 119.950 -0.059 0.000 2.120 124 F HA -0.337 4.189 4.527 -0.000 0.000 0.300 124 F C 1.554 177.223 175.800 -0.220 0.000 1.095 124 F CA 1.940 59.805 58.000 -0.224 0.000 1.249 124 F CB -0.802 38.005 39.000 -0.323 0.000 0.995 124 F HN 0.086 nan 8.300 nan 0.000 0.480 125 Y N 0.378 120.665 120.300 -0.022 0.000 2.220 125 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 125 Y C 2.620 178.471 175.900 -0.081 0.000 1.129 125 Y CA 1.641 59.773 58.100 0.052 0.000 1.161 125 Y CB -1.014 37.508 38.460 0.104 0.000 0.997 125 Y HN 0.125 nan 8.280 nan 0.000 0.522 126 Q N -0.330 119.488 119.800 0.029 0.000 2.119 126 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 126 Q C 2.154 178.026 176.000 -0.214 0.000 0.972 126 Q CA 1.773 57.539 55.803 -0.061 0.000 0.847 126 Q CB -0.250 28.496 28.738 0.013 0.000 0.903 126 Q HN 0.497 nan 8.270 nan 0.000 0.433 127 S N -1.156 114.266 115.700 -0.464 0.000 2.593 127 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 127 S C 1.305 175.731 174.600 -0.291 0.000 0.966 127 S CA 0.220 58.120 58.200 -0.500 0.000 0.914 127 S CB 0.460 63.124 63.200 -0.894 0.000 0.776 127 S HN 0.484 nan 8.310 nan 0.000 0.523 128 G N 0.385 109.055 108.800 -0.218 0.000 2.198 128 G HA2 0.131 4.091 3.960 -0.000 0.000 0.257 128 G HA3 0.131 4.091 3.960 -0.000 0.000 0.257 128 G C 0.867 175.695 174.900 -0.121 0.000 1.042 128 G CA 0.180 45.221 45.100 -0.099 0.000 0.791 128 G HN 1.836 nan 8.290 nan 0.000 0.502 129 G N -1.347 107.119 108.800 -0.557 0.000 2.227 129 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.168 129 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.168 129 G C 0.322 174.941 174.900 -0.468 0.000 1.006 129 G CA 0.697 45.254 45.100 -0.905 0.000 0.684 129 G HN 1.268 nan 8.290 nan 0.000 0.489 130 R N 0.618 120.948 120.500 -0.283 0.000 2.296 130 R HA 0.516 4.856 4.340 -0.000 0.000 0.323 130 R C -0.641 175.767 176.300 0.180 0.000 1.067 130 R CA -0.435 55.653 56.100 -0.021 0.000 0.946 130 R CB 0.180 30.488 30.300 0.014 0.000 0.991 130 R HN 0.222 nan 8.270 nan 0.000 0.448 131 L N 5.671 127.059 121.223 0.276 0.000 2.280 131 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 131 L C -1.083 175.950 176.870 0.271 0.000 1.023 131 L CA -0.229 54.808 54.840 0.328 0.000 0.819 131 L CB 1.080 43.300 42.059 0.267 0.000 1.212 131 L HN 0.605 nan 8.230 nan 0.000 0.420 132 R N 4.585 125.228 120.500 0.237 0.000 2.538 132 R HA 0.387 4.727 4.340 -0.000 0.000 0.292 132 R C -0.864 175.356 176.300 -0.133 0.000 1.008 132 R CA -0.771 55.396 56.100 0.112 0.000 0.896 132 R CB 1.877 32.226 30.300 0.082 0.000 1.187 132 R HN 0.663 nan 8.270 nan 0.000 0.440 133 R N 3.562 123.908 120.500 -0.257 0.000 2.298 133 R HA 0.265 4.605 4.340 -0.000 0.000 0.310 133 R C -1.966 174.089 176.300 -0.408 0.000 1.068 133 R CA -1.200 54.441 56.100 -0.765 0.000 0.957 133 R CB 0.432 30.468 30.300 -0.440 0.000 1.003 133 R HN 0.240 nan 8.270 nan 0.000 0.454 134 P HA -0.112 nan 4.420 nan 0.000 0.267 134 P C 0.640 177.861 177.300 -0.131 0.000 1.200 134 P CA -0.220 62.764 63.100 -0.195 0.000 0.772 134 P CB 0.790 32.408 31.700 -0.136 0.000 0.855 135 V N 1.104 120.975 119.914 -0.072 0.000 2.871 135 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 135 V C 1.306 177.388 176.094 -0.020 0.000 1.082 135 V CA 1.547 63.822 62.300 -0.041 0.000 1.105 135 V CB -1.117 30.689 31.823 -0.028 0.000 0.713 135 V HN 0.535 nan 8.190 nan 0.000 0.473 136 N N 0.972 119.664 118.700 -0.014 0.000 2.521 136 N HA 0.002 4.741 4.740 -0.000 0.000 0.188 136 N C 0.270 175.794 175.510 0.022 0.000 1.146 136 N CA 0.611 53.665 53.050 0.007 0.000 0.893 136 N CB 0.244 38.738 38.487 0.013 0.000 0.975 136 N HN 0.515 nan 8.380 nan 0.000 0.451 137 V N 2.382 122.305 119.914 0.015 0.000 2.407 137 V HA 0.344 4.463 4.120 -0.000 0.000 0.291 137 V C -2.306 173.827 176.094 0.066 0.000 1.018 137 V CA -1.807 60.524 62.300 0.051 0.000 0.842 137 V CB 1.980 33.842 31.823 0.065 0.000 0.996 137 V HN -0.033 nan 8.190 nan 0.000 0.426 138 P HA 0.188 nan 4.420 nan 0.000 0.272 138 P C 1.130 178.523 177.300 0.156 0.000 1.223 138 P CA -0.230 62.924 63.100 0.091 0.000 0.784 138 P CB 1.220 32.960 31.700 0.067 0.000 0.923 139 L N 1.535 122.845 121.223 0.145 0.000 1.997 139 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 139 L C 1.831 178.825 176.870 0.208 0.000 1.074 139 L CA 2.500 57.462 54.840 0.204 0.000 0.763 139 L CB -0.569 41.534 42.059 0.073 0.000 0.890 139 L HN 0.440 nan 8.230 nan 0.000 0.434 140 D N -1.240 119.215 120.400 0.093 0.000 2.144 140 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 140 D C 2.063 178.420 176.300 0.095 0.000 0.978 140 D CA 1.338 55.377 54.000 0.065 0.000 0.833 140 D CB -0.870 39.938 40.800 0.013 0.000 0.961 140 D HN 0.251 nan 8.370 nan 0.000 0.470 141 V N 0.113 120.094 119.914 0.112 0.000 2.255 141 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 141 V C 2.308 178.488 176.094 0.142 0.000 1.051 141 V CA 1.709 64.073 62.300 0.107 0.000 1.018 141 V CB -0.758 31.133 31.823 0.114 0.000 0.641 141 V HN 0.079 nan 8.190 nan 0.000 0.445 142 F N 1.120 121.113 119.950 0.072 0.000 2.171 142 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 142 F C 2.603 178.406 175.800 0.004 0.000 1.090 142 F CA 1.755 59.788 58.000 0.054 0.000 1.293 142 F CB -0.364 38.701 39.000 0.109 0.000 1.013 142 F HN 0.079 nan 8.300 nan 0.000 0.486 143 S N -0.046 115.727 115.700 0.122 0.000 2.370 143 S HA -0.224 4.245 4.470 -0.000 0.000 0.226 143 S C 1.841 176.376 174.600 -0.109 0.000 1.033 143 S CA 1.632 59.885 58.200 0.088 0.000 1.011 143 S CB -0.415 62.987 63.200 0.337 0.000 0.852 143 S HN 0.499 nan 8.310 nan 0.000 0.457 144 E N 0.605 120.767 120.200 -0.064 0.000 2.106 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 144 E C 2.138 178.639 176.600 -0.166 0.000 0.984 144 E CA 0.840 57.181 56.400 -0.098 0.000 0.806 144 E CB -0.011 29.656 29.700 -0.055 0.000 0.750 144 E HN 0.366 nan 8.360 nan 0.000 0.458 145 E N 0.714 120.790 120.200 -0.206 0.000 2.106 145 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 145 E C 2.338 178.793 176.600 -0.241 0.000 0.984 145 E CA 0.828 57.121 56.400 -0.178 0.000 0.806 145 E CB -0.278 29.357 29.700 -0.110 0.000 0.750 145 E HN 0.499 nan 8.360 nan 0.000 0.458 146 I N -1.170 119.064 120.570 -0.561 0.000 2.361 146 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 146 I C 2.087 177.886 176.117 -0.529 0.000 1.133 146 I CA 1.241 62.174 61.300 -0.612 0.000 1.413 146 I CB -0.301 37.185 38.000 -0.856 0.000 1.073 146 I HN -0.105 nan 8.210 nan 0.000 0.424 147 K N 0.818 120.898 120.400 -0.533 0.000 2.025 147 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 147 K C 2.074 178.486 176.600 -0.313 0.000 1.049 147 K CA 1.838 57.843 56.287 -0.470 0.000 0.933 147 K CB -0.378 31.892 32.500 -0.384 0.000 0.714 147 K HN 0.312 nan 8.250 nan 0.000 0.438 148 F N 0.460 120.179 119.950 -0.386 0.000 2.126 148 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 148 F C 1.478 176.987 175.800 -0.485 0.000 1.096 148 F CA 1.488 59.228 58.000 -0.432 0.000 1.255 148 F CB -0.212 38.447 39.000 -0.567 0.000 0.997 148 F HN 0.018 nan 8.300 nan 0.000 0.479 149 Y N 0.919 120.991 120.300 -0.379 0.000 2.578 149 Y HA 0.082 4.632 4.550 -0.000 0.000 0.297 149 Y C 0.624 176.291 175.900 -0.388 0.000 1.176 149 Y CA 0.543 58.381 58.100 -0.437 0.000 1.315 149 Y CB -1.031 37.251 38.460 -0.297 0.000 1.031 149 Y HN 0.168 nan 8.280 nan 0.000 0.524 150 E N -0.166 119.851 120.200 -0.305 0.000 2.230 150 E HA -0.256 4.094 4.350 -0.000 0.000 0.206 150 E C 0.548 176.998 176.600 -0.249 0.000 1.309 150 E CA 0.150 56.391 56.400 -0.265 0.000 0.697 150 E CB -1.537 28.035 29.700 -0.213 0.000 1.146 150 E HN 0.531 nan 8.360 nan 0.000 0.363 151 L N -0.350 120.649 121.223 -0.374 0.000 2.465 151 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 151 L C 1.263 177.924 176.870 -0.348 0.000 1.145 151 L CA 0.956 55.485 54.840 -0.519 0.000 0.834 151 L CB -0.396 41.118 42.059 -0.907 0.000 0.944 151 L HN 0.566 nan 8.230 nan 0.000 0.451 152 G N -0.240 108.419 108.800 -0.235 0.000 2.617 152 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 152 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 152 G C 0.148 175.022 174.900 -0.043 0.000 1.214 152 G CA -0.675 44.357 45.100 -0.113 0.000 0.796 152 G HN -0.006 nan 8.290 nan 0.000 0.654 153 E N 0.629 120.840 120.200 0.019 0.000 2.150 153 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 153 E C 2.758 179.412 176.600 0.089 0.000 0.985 153 E CA 1.630 58.087 56.400 0.096 0.000 0.814 153 E CB -0.493 29.255 29.700 0.080 0.000 0.752 153 E HN 0.866 nan 8.360 nan 0.000 0.466 154 N N 1.561 120.289 118.700 0.047 0.000 2.069 154 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 154 N C 2.118 177.662 175.510 0.057 0.000 1.031 154 N CA 2.149 55.223 53.050 0.041 0.000 0.852 154 N CB -0.666 37.838 38.487 0.029 0.000 1.018 154 N HN 0.249 nan 8.380 nan 0.000 0.423 155 A N -0.814 122.033 122.820 0.045 0.000 1.898 155 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 155 A C 2.110 179.779 177.584 0.143 0.000 1.181 155 A CA 1.486 53.557 52.037 0.057 0.000 0.620 155 A CB -0.605 18.340 19.000 -0.091 0.000 0.819 155 A HN 0.521 nan 8.150 nan 0.000 0.442 156 F N 1.153 121.074 119.950 -0.047 0.000 2.171 156 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 156 F C 2.171 178.021 175.800 0.082 0.000 1.090 156 F CA 1.496 59.513 58.000 0.027 0.000 1.293 156 F CB -0.488 38.513 39.000 0.002 0.000 1.013 156 F HN 0.408 nan 8.300 nan 0.000 0.486 157 E N -0.276 119.977 120.200 0.088 0.000 2.031 157 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 157 E C 2.334 178.909 176.600 -0.043 0.000 0.994 157 E CA 1.256 57.635 56.400 -0.034 0.000 0.800 157 E CB -0.215 29.479 29.700 -0.011 0.000 0.752 157 E HN 0.397 nan 8.360 nan 0.000 0.447 158 R N 0.127 120.643 120.500 0.028 0.000 2.096 158 R HA -0.211 4.128 4.340 -0.000 0.000 0.240 158 R C 2.447 178.772 176.300 0.041 0.000 1.139 158 R CA 1.724 57.841 56.100 0.029 0.000 0.952 158 R CB -0.726 29.615 30.300 0.068 0.000 0.854 158 R HN 0.286 nan 8.270 nan 0.000 0.436 159 Y N 1.937 122.226 120.300 -0.018 0.000 2.128 159 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 159 Y C 2.344 178.119 175.900 -0.209 0.000 1.154 159 Y CA 1.484 59.585 58.100 0.001 0.000 1.149 159 Y CB -0.140 38.424 38.460 0.173 0.000 0.976 159 Y HN -0.096 nan 8.280 nan 0.000 0.505 160 R N -0.121 120.144 120.500 -0.390 0.000 2.091 160 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 160 R C 2.526 178.353 176.300 -0.789 0.000 1.136 160 R CA 1.716 57.228 56.100 -0.980 0.000 0.959 160 R CB -0.748 29.110 30.300 -0.738 0.000 0.856 160 R HN 0.607 nan 8.270 nan 0.000 0.437 161 E N 1.841 121.793 120.200 -0.413 0.000 2.031 161 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 161 E C 1.586 178.019 176.600 -0.279 0.000 0.994 161 E CA 1.710 57.934 56.400 -0.293 0.000 0.800 161 E CB -0.695 28.904 29.700 -0.168 0.000 0.752 161 E HN 0.333 nan 8.360 nan 0.000 0.447 162 D N 0.581 120.840 120.400 -0.235 0.000 2.190 162 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 162 D C 1.591 177.759 176.300 -0.220 0.000 0.992 162 D CA 1.441 55.337 54.000 -0.174 0.000 0.854 162 D CB 0.013 40.761 40.800 -0.087 0.000 0.936 162 D HN 0.611 nan 8.370 nan 0.000 0.462 163 E N -0.742 119.228 120.200 -0.382 0.000 2.489 163 E HA 0.297 4.647 4.350 -0.000 0.000 0.204 163 E C 1.401 177.912 176.600 -0.148 0.000 1.006 163 E CA 0.471 56.730 56.400 -0.236 0.000 0.936 163 E CB 1.635 31.239 29.700 -0.160 0.000 1.002 163 E HN 0.263 nan 8.360 nan 0.000 0.488 164 G N 2.007 110.628 108.800 -0.297 0.000 2.344 164 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 164 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 164 G C 0.197 174.937 174.900 -0.266 0.000 1.293 164 G CA -0.356 44.660 45.100 -0.139 0.000 1.305 164 G HN 0.208 nan 8.290 nan 0.000 0.484 165 F N 0.000 119.884 119.950 -0.110 0.000 2.286 165 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 165 F CA 0.000 57.936 58.000 -0.107 0.000 1.383 165 F CB 0.000 38.938 39.000 -0.103 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574