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 1a68_1_A DATA FIRST_RESID 66 DATA SEQUENCE ERVVINVSGL RFETQLKTLN QFPDTLLGNP QKRNRYYDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYFY QSGGRLRRPV NVPLDVFSEE IKFYELG 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 0.000 176.633 176.600 0.056 0.000 1.382 66 E CA 0.000 56.426 56.400 0.043 0.000 0.976 66 E CB 0.000 29.720 29.700 0.034 0.000 0.812 67 R N 1.039 121.580 120.500 0.069 0.000 2.387 67 R HA 0.658 4.991 4.340 -0.012 0.000 0.314 67 R C -1.031 175.340 176.300 0.119 0.000 0.958 67 R CA -0.622 55.529 56.100 0.086 0.000 0.846 67 R CB 1.503 31.850 30.300 0.079 0.000 1.147 67 R HN -0.063 nan 8.270 nan 0.000 0.447 68 V N 4.528 124.529 119.914 0.144 0.000 2.612 68 V HA 0.402 4.515 4.120 -0.012 0.000 0.301 68 V C -0.314 175.923 176.094 0.237 0.000 1.046 68 V CA -0.780 61.651 62.300 0.218 0.000 0.946 68 V CB 1.899 33.856 31.823 0.223 0.000 1.003 68 V HN 0.469 nan 8.190 nan 0.000 0.459 69 V N 5.246 125.335 119.914 0.291 0.000 2.384 69 V HA 0.471 4.584 4.120 -0.012 0.000 0.287 69 V C -0.401 175.908 176.094 0.359 0.000 1.020 69 V CA -0.444 62.017 62.300 0.270 0.000 0.850 69 V CB 1.582 33.521 31.823 0.194 0.000 0.987 69 V HN 0.569 nan 8.190 nan 0.000 0.436 70 I N 4.448 125.219 120.570 0.336 0.000 2.362 70 I HA 0.385 4.548 4.170 -0.012 0.000 0.289 70 I C -0.085 176.191 176.117 0.265 0.000 0.994 70 I CA -0.462 61.029 61.300 0.319 0.000 1.158 70 I CB 1.551 39.654 38.000 0.172 0.000 1.315 70 I HN 0.545 nan 8.210 nan 0.000 0.451 71 N N 6.913 125.771 118.700 0.262 0.000 2.527 71 N HA 0.246 4.979 4.740 -0.012 0.000 0.236 71 N C -1.088 174.489 175.510 0.112 0.000 0.999 71 N CA -0.271 52.930 53.050 0.252 0.000 0.935 71 N CB 1.163 39.865 38.487 0.359 0.000 1.132 71 N HN 0.283 nan 8.380 nan 0.000 0.511 72 V N 2.937 122.881 119.914 0.051 0.000 2.288 72 V HA 0.198 4.311 4.120 -0.012 0.000 0.266 72 V C 0.627 176.711 176.094 -0.016 0.000 1.048 72 V CA -0.598 61.642 62.300 -0.099 0.000 0.842 72 V CB 0.222 31.919 31.823 -0.209 0.000 1.064 72 V HN 0.817 nan 8.190 nan 0.000 0.472 73 S N 4.242 119.861 115.700 -0.136 0.000 3.614 73 S HA -0.227 4.236 4.470 -0.012 0.000 0.360 73 S C 1.505 176.212 174.600 0.179 0.000 1.023 73 S CA 1.432 59.669 58.200 0.061 0.000 1.114 73 S CB -1.285 61.932 63.200 0.028 0.000 0.907 73 S HN 1.924 nan 8.310 nan 0.000 0.470 74 G N -1.177 107.775 108.800 0.255 0.000 2.234 74 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.235 74 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.235 74 G C -0.133 174.840 174.900 0.121 0.000 0.997 74 G CA 0.052 45.260 45.100 0.181 0.000 0.623 74 G HN 0.997 nan 8.290 nan 0.000 0.514 75 L N 1.984 123.283 121.223 0.126 0.000 2.261 75 L HA 0.828 5.161 4.340 -0.012 0.000 0.289 75 L C 0.491 177.404 176.870 0.072 0.000 1.059 75 L CA -1.027 53.852 54.840 0.064 0.000 0.816 75 L CB 0.681 42.812 42.059 0.120 0.000 1.191 75 L HN 0.183 nan 8.230 nan 0.000 0.431 76 R N 4.172 124.651 120.500 -0.034 0.000 2.308 76 R HA 0.518 4.851 4.340 -0.012 0.000 0.305 76 R C -1.280 174.930 176.300 -0.150 0.000 1.053 76 R CA 0.256 56.370 56.100 0.023 0.000 0.957 76 R CB 0.486 30.807 30.300 0.035 0.000 1.022 76 R HN 0.391 nan 8.270 nan 0.000 0.461 77 F N 0.815 120.821 119.950 0.093 0.000 2.520 77 F HA 0.422 4.941 4.527 -0.014 0.000 0.322 77 F C 0.228 176.111 175.800 0.138 0.000 1.103 77 F CA -0.653 57.431 58.000 0.140 0.000 0.926 77 F CB 2.029 41.169 39.000 0.233 0.000 1.154 77 F HN 0.323 nan 8.300 nan 0.000 0.453 78 E N 1.243 121.603 120.200 0.267 0.000 2.234 78 E HA 0.570 4.913 4.350 -0.012 0.000 0.266 78 E C -0.795 175.917 176.600 0.187 0.000 0.877 78 E CA -0.657 55.862 56.400 0.199 0.000 0.758 78 E CB 2.690 32.468 29.700 0.129 0.000 1.170 78 E HN 0.591 nan 8.360 nan 0.000 0.415 79 T N 1.407 116.058 114.554 0.161 0.000 2.754 79 T HA 0.276 4.619 4.350 -0.012 0.000 0.296 79 T C -1.488 173.266 174.700 0.091 0.000 1.205 79 T CA -0.572 61.601 62.100 0.122 0.000 1.009 79 T CB 1.475 70.410 68.868 0.111 0.000 1.368 79 T HN 0.361 nan 8.240 nan 0.000 0.509 80 Q N 1.249 121.087 119.800 0.065 0.000 2.230 80 Q HA 0.423 4.756 4.340 -0.012 0.000 0.253 80 Q C 0.662 176.682 176.000 0.033 0.000 0.919 80 Q CA -0.606 55.228 55.803 0.050 0.000 0.908 80 Q CB 1.853 30.614 28.738 0.039 0.000 1.245 80 Q HN 0.507 nan 8.270 nan 0.000 0.437 81 L N 2.799 124.044 121.223 0.036 0.000 2.081 81 L HA -0.248 4.085 4.340 -0.012 0.000 0.212 81 L C 1.628 178.502 176.870 0.006 0.000 1.080 81 L CA 1.941 56.794 54.840 0.022 0.000 0.754 81 L CB -0.128 41.952 42.059 0.034 0.000 0.893 81 L HN 0.551 nan 8.230 nan 0.000 0.433 82 K N -1.210 119.195 120.400 0.008 0.000 2.147 82 K HA -0.084 4.229 4.320 -0.012 0.000 0.205 82 K C 1.957 178.553 176.600 -0.007 0.000 1.049 82 K CA 1.670 57.955 56.287 -0.004 0.000 0.936 82 K CB -0.871 31.625 32.500 -0.006 0.000 0.722 82 K HN 0.394 nan 8.250 nan 0.000 0.446 83 T N 2.147 116.706 114.554 0.008 0.000 2.821 83 T HA -0.009 4.334 4.350 -0.012 0.000 0.267 83 T C 2.035 176.785 174.700 0.083 0.000 1.046 83 T CA 0.825 62.946 62.100 0.035 0.000 1.139 83 T CB -0.048 68.848 68.868 0.045 0.000 0.871 83 T HN 0.099 nan 8.240 nan 0.000 0.454 84 L N 0.869 122.084 121.223 -0.014 0.000 2.095 84 L HA 0.039 4.372 4.340 -0.012 0.000 0.204 84 L C 2.284 179.218 176.870 0.107 0.000 1.080 84 L CA 0.719 55.501 54.840 -0.096 0.000 0.759 84 L CB -0.555 41.369 42.059 -0.225 0.000 0.914 84 L HN 0.118 nan 8.230 nan 0.000 0.439 85 N N 0.299 119.024 118.700 0.042 0.000 2.585 85 N HA -0.173 4.560 4.740 -0.012 0.000 0.188 85 N C 1.727 177.239 175.510 0.003 0.000 1.102 85 N CA 0.727 53.799 53.050 0.038 0.000 0.920 85 N CB -0.124 38.367 38.487 0.006 0.000 0.963 85 N HN 0.455 nan 8.380 nan 0.000 0.447 86 Q N -0.894 118.876 119.800 -0.050 0.000 2.124 86 Q HA -0.039 4.294 4.340 -0.012 0.000 0.202 86 Q C -0.305 175.410 176.000 -0.475 0.000 0.977 86 Q CA 0.940 56.541 55.803 -0.337 0.000 0.850 86 Q CB 0.044 28.435 28.738 -0.578 0.000 0.901 86 Q HN 0.296 nan 8.270 nan 0.000 0.429 87 F N 0.376 120.407 119.950 0.135 0.000 2.371 87 F HA 0.254 4.774 4.527 -0.010 0.000 0.343 87 F C -1.737 174.145 175.800 0.136 0.000 1.150 87 F CA -2.412 55.654 58.000 0.109 0.000 1.220 87 F CB 1.287 40.338 39.000 0.086 0.000 1.475 87 F HN -0.037 nan 8.300 nan 0.000 0.521 88 P HA -0.131 nan 4.420 nan 0.000 0.234 88 P C 0.536 177.910 177.300 0.123 0.000 1.167 88 P CA 1.102 64.282 63.100 0.132 0.000 0.763 88 P CB 0.196 31.938 31.700 0.070 0.000 0.835 89 D N -0.428 120.059 120.400 0.145 0.000 2.340 89 D HA -0.007 4.626 4.640 -0.012 0.000 0.220 89 D C 0.619 176.966 176.300 0.078 0.000 1.039 89 D CA 0.261 54.319 54.000 0.097 0.000 0.866 89 D CB -0.371 40.482 40.800 0.089 0.000 0.913 89 D HN 0.200 nan 8.370 nan 0.000 0.523 90 T N -2.382 112.247 114.554 0.125 0.000 2.938 90 T HA 0.310 4.653 4.350 -0.012 0.000 0.285 90 T C 1.054 175.806 174.700 0.088 0.000 1.028 90 T CA -0.932 61.223 62.100 0.092 0.000 1.005 90 T CB 2.075 71.040 68.868 0.161 0.000 1.157 90 T HN -0.113 nan 8.240 nan 0.000 0.550 91 L N 0.720 121.967 121.223 0.039 0.000 1.970 91 L HA 0.098 4.431 4.340 -0.012 0.000 0.212 91 L C 2.113 179.031 176.870 0.081 0.000 1.071 91 L CA 1.681 56.534 54.840 0.022 0.000 0.751 91 L CB -1.601 40.393 42.059 -0.108 0.000 0.889 91 L HN 0.804 nan 8.230 nan 0.000 0.432 92 L N -0.484 120.791 121.223 0.086 0.000 2.291 92 L HA -0.017 4.316 4.340 -0.012 0.000 0.214 92 L C 2.217 179.072 176.870 -0.025 0.000 1.120 92 L CA 0.830 55.656 54.840 -0.024 0.000 0.799 92 L CB -0.903 41.038 42.059 -0.196 0.000 0.925 92 L HN 0.509 nan 8.230 nan 0.000 0.446 93 G N -1.312 107.562 108.800 0.124 0.000 2.939 93 G HA2 -0.098 3.855 3.960 -0.012 0.000 0.210 93 G HA3 -0.098 3.855 3.960 -0.012 0.000 0.210 93 G C 0.464 175.423 174.900 0.099 0.000 1.160 93 G CA -0.161 45.030 45.100 0.152 0.000 0.770 93 G HN 0.152 nan 8.290 nan 0.000 0.543 94 N N 0.515 119.266 118.700 0.084 0.000 2.511 94 N HA 0.300 5.033 4.740 -0.012 0.000 0.249 94 N C -1.920 173.631 175.510 0.068 0.000 0.971 94 N CA -1.966 51.126 53.050 0.070 0.000 0.938 94 N CB 2.412 40.941 38.487 0.069 0.000 1.131 94 N HN -0.218 nan 8.380 nan 0.000 0.505 95 P HA -0.226 nan 4.420 nan 0.000 0.216 95 P C 1.261 178.613 177.300 0.086 0.000 1.154 95 P CA 1.407 64.547 63.100 0.067 0.000 0.865 95 P CB 0.368 32.096 31.700 0.047 0.000 0.789 96 Q N -0.165 119.677 119.800 0.071 0.000 2.124 96 Q HA -0.220 4.113 4.340 -0.012 0.000 0.202 96 Q C 1.832 177.889 176.000 0.096 0.000 0.977 96 Q CA 1.755 57.599 55.803 0.070 0.000 0.850 96 Q CB -0.141 28.627 28.738 0.050 0.000 0.901 96 Q HN 0.233 nan 8.270 nan 0.000 0.429 97 K N 0.073 120.540 120.400 0.112 0.000 2.021 97 K HA -0.132 4.181 4.320 -0.012 0.000 0.205 97 K C 2.235 179.006 176.600 0.284 0.000 1.047 97 K CA 1.436 57.819 56.287 0.160 0.000 0.943 97 K CB -0.202 32.370 32.500 0.119 0.000 0.725 97 K HN 0.240 nan 8.250 nan 0.000 0.439 98 R N 1.175 121.831 120.500 0.259 0.000 2.105 98 R HA -0.066 4.267 4.340 -0.012 0.000 0.239 98 R C 1.581 178.182 176.300 0.502 0.000 1.135 98 R CA 1.770 58.081 56.100 0.352 0.000 0.967 98 R CB -0.518 29.817 30.300 0.058 0.000 0.861 98 R HN 0.044 nan 8.270 nan 0.000 0.442 99 N N 1.418 120.332 118.700 0.357 0.000 2.364 99 N HA -0.156 4.577 4.740 -0.012 0.000 0.183 99 N C 1.482 177.130 175.510 0.231 0.000 1.022 99 N CA 1.598 54.848 53.050 0.333 0.000 0.883 99 N CB -0.258 38.332 38.487 0.172 0.000 0.965 99 N HN 0.559 nan 8.380 nan 0.000 0.438 100 R N -0.901 119.660 120.500 0.101 0.000 2.316 100 R HA -0.019 4.314 4.340 -0.012 0.000 0.202 100 R C 0.469 176.547 176.300 -0.370 0.000 1.029 100 R CA 0.911 56.914 56.100 -0.161 0.000 1.018 100 R CB -0.371 29.759 30.300 -0.284 0.000 0.888 100 R HN 0.274 nan 8.270 nan 0.000 0.471 101 Y N -0.874 119.519 120.300 0.154 0.000 2.467 101 Y HA 0.184 4.727 4.550 -0.010 0.000 0.250 101 Y C 0.019 175.967 175.900 0.079 0.000 1.155 101 Y CA -1.186 56.924 58.100 0.016 0.000 1.249 101 Y CB 0.123 38.408 38.460 -0.292 0.000 1.146 101 Y HN -0.004 nan 8.280 nan 0.000 0.524 102 Y N 2.283 122.638 120.300 0.091 0.000 2.377 102 Y HA 0.239 4.782 4.550 -0.012 0.000 0.330 102 Y C -0.209 175.603 175.900 -0.146 0.000 1.108 102 Y CA -0.927 57.054 58.100 -0.198 0.000 1.308 102 Y CB 0.490 38.797 38.460 -0.254 0.000 1.216 102 Y HN 0.006 nan 8.280 nan 0.000 0.518 103 D N 8.832 128.680 120.400 -0.919 0.000 2.441 103 D HA 0.248 4.881 4.640 -0.012 0.000 0.231 103 D C -2.026 173.633 176.300 -1.068 0.000 1.073 103 D CA -2.555 51.027 54.000 -0.697 0.000 0.850 103 D CB 1.715 42.279 40.800 -0.394 0.000 1.062 103 D HN 0.371 nan 8.370 nan 0.000 0.524 104 P HA -0.128 nan 4.420 nan 0.000 0.221 104 P C 1.628 178.796 177.300 -0.220 0.000 1.150 104 P CA 0.019 62.874 63.100 -0.407 0.000 0.800 104 P CB 0.763 32.428 31.700 -0.058 0.000 0.787 105 L N 0.249 121.341 121.223 -0.219 0.000 2.027 105 L HA -0.034 4.299 4.340 -0.012 0.000 0.206 105 L C 2.295 179.083 176.870 -0.136 0.000 1.074 105 L CA 1.925 56.680 54.840 -0.141 0.000 0.745 105 L CB -0.749 41.229 42.059 -0.134 0.000 0.898 105 L HN -0.033 nan 8.230 nan 0.000 0.433 106 R N -0.601 119.787 120.500 -0.187 0.000 2.312 106 R HA 0.009 4.342 4.340 -0.012 0.000 0.205 106 R C 0.185 176.409 176.300 -0.127 0.000 0.904 106 R CA 0.258 56.275 56.100 -0.138 0.000 1.052 106 R CB -0.030 30.189 30.300 -0.136 0.000 1.014 106 R HN 0.344 nan 8.270 nan 0.000 0.503 107 N N 2.252 120.821 118.700 -0.218 0.000 2.708 107 N HA -0.205 4.528 4.740 -0.012 0.000 0.255 107 N C -1.324 174.162 175.510 -0.039 0.000 1.046 107 N CA 1.242 54.228 53.050 -0.106 0.000 0.715 107 N CB -0.704 37.820 38.487 0.061 0.000 0.895 107 N HN 0.657 nan 8.380 nan 0.000 0.545 108 E N -0.909 119.162 120.200 -0.215 0.000 2.423 108 E HA 0.349 4.692 4.350 -0.012 0.000 0.280 108 E C -1.329 175.180 176.600 -0.152 0.000 1.030 108 E CA -0.970 55.408 56.400 -0.037 0.000 0.812 108 E CB 0.641 30.380 29.700 0.064 0.000 1.313 108 E HN 0.117 nan 8.360 nan 0.000 0.456 109 Y N 0.756 121.182 120.300 0.210 0.000 2.320 109 Y HA 0.468 5.011 4.550 -0.012 0.000 0.334 109 Y C -0.634 175.328 175.900 0.104 0.000 1.055 109 Y CA -0.685 57.520 58.100 0.175 0.000 1.143 109 Y CB 1.108 39.734 38.460 0.277 0.000 1.193 109 Y HN 0.450 nan 8.280 nan 0.000 0.477 110 F N 4.507 124.402 119.950 -0.092 0.000 2.482 110 F HA 0.657 5.178 4.527 -0.011 0.000 0.331 110 F C -1.809 173.781 175.800 -0.350 0.000 1.115 110 F CA -1.666 56.265 58.000 -0.114 0.000 0.955 110 F CB 0.576 39.534 39.000 -0.071 0.000 1.136 110 F HN 0.270 nan 8.300 nan 0.000 0.452 111 F N 4.241 123.765 119.950 -0.710 0.000 2.507 111 F HA 0.235 4.756 4.527 -0.010 0.000 0.328 111 F C -0.198 175.052 175.800 -0.917 0.000 1.136 111 F CA -0.976 56.669 58.000 -0.592 0.000 0.930 111 F CB 1.398 40.204 39.000 -0.323 0.000 1.166 111 F HN 0.330 nan 8.300 nan 0.000 0.436 112 D N 4.387 124.484 120.400 -0.505 0.000 2.741 112 D HA 0.274 4.907 4.640 -0.012 0.000 0.233 112 D C -0.096 176.097 176.300 -0.180 0.000 1.160 112 D CA 0.187 53.999 54.000 -0.313 0.000 1.003 112 D CB -0.015 40.768 40.800 -0.028 0.000 1.064 112 D HN 0.510 nan 8.370 nan 0.000 0.503 113 R N 0.501 120.898 120.500 -0.171 0.000 2.885 113 R HA 0.339 4.672 4.340 -0.012 0.000 0.260 113 R C 0.074 176.346 176.300 -0.047 0.000 1.107 113 R CA -1.052 54.968 56.100 -0.133 0.000 0.978 113 R CB 0.652 30.831 30.300 -0.202 0.000 1.227 113 R HN 0.104 nan 8.270 nan 0.000 0.473 114 N N 1.329 120.022 118.700 -0.012 0.000 2.359 114 N HA -0.088 4.644 4.740 -0.012 0.000 0.261 114 N C 0.321 175.891 175.510 0.100 0.000 1.267 114 N CA 0.477 53.558 53.050 0.051 0.000 0.864 114 N CB 0.689 39.218 38.487 0.070 0.000 1.063 114 N HN 0.417 nan 8.380 nan 0.000 0.474 115 R N 4.081 124.648 120.500 0.113 0.000 2.062 115 R HA -0.014 4.319 4.340 -0.012 0.000 0.226 115 R C -0.701 175.739 176.300 0.232 0.000 1.125 115 R CA 1.140 57.346 56.100 0.177 0.000 0.966 115 R CB -0.919 29.478 30.300 0.161 0.000 0.861 115 R HN 0.534 nan 8.270 nan 0.000 0.433 116 P HA -0.073 nan 4.420 nan 0.000 0.218 116 P C 0.796 178.204 177.300 0.180 0.000 1.148 116 P CA 1.409 64.606 63.100 0.162 0.000 0.822 116 P CB 0.132 31.896 31.700 0.106 0.000 0.784 117 S N -1.575 114.256 115.700 0.220 0.000 2.423 117 S HA -0.101 4.362 4.470 -0.012 0.000 0.231 117 S C 1.542 176.282 174.600 0.233 0.000 1.014 117 S CA 0.599 58.990 58.200 0.317 0.000 0.965 117 S CB -1.071 62.346 63.200 0.362 0.000 0.785 117 S HN 0.105 nan 8.310 nan 0.000 0.495 118 F N 2.785 122.728 119.950 -0.013 0.000 2.269 118 F HA -0.124 4.396 4.527 -0.012 0.000 0.301 118 F C 1.870 177.530 175.800 -0.233 0.000 1.082 118 F CA 0.975 58.811 58.000 -0.273 0.000 1.360 118 F CB -0.233 38.416 39.000 -0.584 0.000 1.041 118 F HN 0.116 nan 8.300 nan 0.000 0.512 119 D N 0.095 120.529 120.400 0.056 0.000 2.123 119 D HA -0.191 4.442 4.640 -0.012 0.000 0.196 119 D C 2.331 178.645 176.300 0.024 0.000 0.992 119 D CA 1.522 55.594 54.000 0.120 0.000 0.833 119 D CB -0.396 40.513 40.800 0.181 0.000 0.954 119 D HN 0.365 nan 8.370 nan 0.000 0.455 120 A N 0.709 123.554 122.820 0.042 0.000 1.968 120 A HA -0.087 4.226 4.320 -0.012 0.000 0.217 120 A C 2.169 179.803 177.584 0.083 0.000 1.169 120 A CA 0.526 52.637 52.037 0.123 0.000 0.638 120 A CB -0.233 18.870 19.000 0.171 0.000 0.812 120 A HN 0.107 nan 8.150 nan 0.000 0.446 121 I N -0.537 119.920 120.570 -0.188 0.000 2.163 121 I HA -0.173 3.990 4.170 -0.012 0.000 0.240 121 I C 2.414 178.324 176.117 -0.345 0.000 1.081 121 I CA 1.134 62.173 61.300 -0.436 0.000 1.353 121 I CB -1.306 36.129 38.000 -0.941 0.000 1.054 121 I HN 0.363 nan 8.210 nan 0.000 0.407 122 L N 0.374 121.230 121.223 -0.612 0.000 2.046 122 L HA -0.260 4.072 4.340 -0.012 0.000 0.208 122 L C 2.573 179.509 176.870 0.110 0.000 1.077 122 L CA 1.792 56.474 54.840 -0.263 0.000 0.747 122 L CB -1.179 40.723 42.059 -0.261 0.000 0.896 122 L HN 0.214 nan 8.230 nan 0.000 0.432 123 Y N -0.886 119.415 120.300 0.001 0.000 2.333 123 Y HA -0.303 4.242 4.550 -0.008 0.000 0.290 123 Y C 2.296 178.240 175.900 0.074 0.000 1.144 123 Y CA 1.596 59.728 58.100 0.054 0.000 1.228 123 Y CB -0.581 37.901 38.460 0.037 0.000 0.985 123 Y HN 0.346 nan 8.280 nan 0.000 0.542 124 F N -0.526 119.357 119.950 -0.113 0.000 2.126 124 F HA -0.303 4.216 4.527 -0.014 0.000 0.299 124 F C 1.618 177.243 175.800 -0.291 0.000 1.096 124 F CA 1.886 59.710 58.000 -0.293 0.000 1.255 124 F CB -0.789 37.961 39.000 -0.416 0.000 0.997 124 F HN 0.067 nan 8.300 nan 0.000 0.479 125 Y N 0.418 120.715 120.300 -0.005 0.000 2.184 125 Y HA -0.163 4.380 4.550 -0.012 0.000 0.290 125 Y C 2.640 178.528 175.900 -0.019 0.000 1.129 125 Y CA 1.707 59.894 58.100 0.145 0.000 1.144 125 Y CB -1.033 37.528 38.460 0.167 0.000 0.995 125 Y HN 0.097 nan 8.280 nan 0.000 0.513 126 Q N -0.314 119.522 119.800 0.061 0.000 2.170 126 Q HA -0.159 4.174 4.340 -0.012 0.000 0.203 126 Q C 2.173 178.043 176.000 -0.216 0.000 0.976 126 Q CA 1.852 57.626 55.803 -0.048 0.000 0.858 126 Q CB -0.263 28.482 28.738 0.011 0.000 0.907 126 Q HN 0.499 nan 8.270 nan 0.000 0.433 127 S N -1.332 114.077 115.700 -0.486 0.000 2.593 127 S HA 0.203 4.666 4.470 -0.012 0.000 0.217 127 S C 1.309 175.724 174.600 -0.309 0.000 0.966 127 S CA 0.241 58.130 58.200 -0.517 0.000 0.914 127 S CB 0.524 63.167 63.200 -0.928 0.000 0.776 127 S HN 0.489 nan 8.310 nan 0.000 0.523 128 G N 0.291 108.950 108.800 -0.236 0.000 2.160 128 G HA2 0.152 4.105 3.960 -0.012 0.000 0.244 128 G HA3 0.152 4.105 3.960 -0.012 0.000 0.244 128 G C 0.835 175.677 174.900 -0.097 0.000 1.022 128 G CA 0.101 45.120 45.100 -0.134 0.000 0.741 128 G HN 1.840 nan 8.290 nan 0.000 0.508 129 G N -1.411 107.079 108.800 -0.516 0.000 2.198 129 G HA2 -0.006 3.947 3.960 -0.012 0.000 0.156 129 G HA3 -0.006 3.947 3.960 -0.012 0.000 0.156 129 G C 0.170 174.679 174.900 -0.653 0.000 1.012 129 G CA 0.667 45.190 45.100 -0.963 0.000 0.692 129 G HN 1.224 nan 8.290 nan 0.000 0.492 130 R N 0.333 120.574 120.500 -0.433 0.000 2.221 130 R HA 0.680 5.013 4.340 -0.012 0.000 0.327 130 R C -0.860 175.514 176.300 0.123 0.000 1.033 130 R CA -0.628 55.412 56.100 -0.101 0.000 0.887 130 R CB 0.528 30.798 30.300 -0.050 0.000 1.057 130 R HN 0.183 nan 8.270 nan 0.000 0.455 131 L N 4.949 126.309 121.223 0.230 0.000 2.319 131 L HA 0.517 4.850 4.340 -0.012 0.000 0.281 131 L C -1.125 175.862 176.870 0.196 0.000 1.005 131 L CA -0.302 54.710 54.840 0.286 0.000 0.828 131 L CB 1.299 43.505 42.059 0.244 0.000 1.227 131 L HN 0.622 nan 8.230 nan 0.000 0.415 132 R N 4.168 124.775 120.500 0.179 0.000 2.561 132 R HA 0.426 4.759 4.340 -0.012 0.000 0.297 132 R C -0.778 175.449 176.300 -0.122 0.000 0.969 132 R CA -0.810 55.318 56.100 0.046 0.000 0.879 132 R CB 2.181 32.494 30.300 0.021 0.000 1.178 132 R HN 0.647 nan 8.270 nan 0.000 0.445 133 R N 3.556 123.900 120.500 -0.260 0.000 2.298 133 R HA 0.256 4.589 4.340 -0.012 0.000 0.310 133 R C -2.077 173.905 176.300 -0.529 0.000 1.068 133 R CA -1.320 54.336 56.100 -0.741 0.000 0.957 133 R CB 0.503 30.485 30.300 -0.530 0.000 1.003 133 R HN 0.216 nan 8.270 nan 0.000 0.454 134 P HA -0.028 nan 4.420 nan 0.000 0.267 134 P C 0.599 177.757 177.300 -0.237 0.000 1.209 134 P CA -0.266 62.648 63.100 -0.310 0.000 0.763 134 P CB 1.075 32.628 31.700 -0.245 0.000 0.816 135 V N 3.508 123.330 119.914 -0.153 0.000 2.380 135 V HA -0.312 3.801 4.120 -0.012 0.000 0.251 135 V C 1.855 177.902 176.094 -0.079 0.000 1.063 135 V CA 2.521 64.758 62.300 -0.105 0.000 1.055 135 V CB -1.575 30.204 31.823 -0.074 0.000 0.657 135 V HN 0.689 nan 8.190 nan 0.000 0.455 136 N N 0.082 118.741 118.700 -0.069 0.000 2.573 136 N HA -0.037 4.696 4.740 -0.012 0.000 0.187 136 N C 0.132 175.625 175.510 -0.029 0.000 1.107 136 N CA 0.296 53.323 53.050 -0.038 0.000 0.918 136 N CB -0.080 38.392 38.487 -0.024 0.000 0.966 136 N HN 0.385 nan 8.380 nan 0.000 0.448 137 V N 1.112 120.992 119.914 -0.057 0.000 2.417 137 V HA 0.377 4.490 4.120 -0.012 0.000 0.291 137 V C -2.229 173.855 176.094 -0.017 0.000 1.024 137 V CA -2.121 60.166 62.300 -0.022 0.000 0.861 137 V CB 1.527 33.336 31.823 -0.023 0.000 0.985 137 V HN 0.013 nan 8.190 nan 0.000 0.436 138 P HA 0.126 nan 4.420 nan 0.000 0.268 138 P C 0.991 178.333 177.300 0.071 0.000 1.205 138 P CA -0.024 63.096 63.100 0.033 0.000 0.771 138 P CB 0.811 32.533 31.700 0.036 0.000 0.858 139 L N 2.877 124.134 121.223 0.057 0.000 2.043 139 L HA -0.228 4.105 4.340 -0.012 0.000 0.212 139 L C 1.807 178.743 176.870 0.110 0.000 1.075 139 L CA 1.994 56.889 54.840 0.091 0.000 0.752 139 L CB -0.403 41.688 42.059 0.053 0.000 0.891 139 L HN 0.477 nan 8.230 nan 0.000 0.432 140 D N -1.380 119.062 120.400 0.071 0.000 2.224 140 D HA -0.137 4.496 4.640 -0.012 0.000 0.205 140 D C 2.007 178.340 176.300 0.056 0.000 0.965 140 D CA 1.203 55.234 54.000 0.052 0.000 0.852 140 D CB -0.450 40.368 40.800 0.031 0.000 0.947 140 D HN 0.317 nan 8.370 nan 0.000 0.494 141 V N 0.322 120.284 119.914 0.079 0.000 2.323 141 V HA -0.151 3.962 4.120 -0.012 0.000 0.244 141 V C 2.312 178.474 176.094 0.113 0.000 1.041 141 V CA 1.137 63.484 62.300 0.079 0.000 1.025 141 V CB -0.827 31.047 31.823 0.086 0.000 0.656 141 V HN 0.031 nan 8.190 nan 0.000 0.451 142 F N 2.072 122.023 119.950 0.002 0.000 2.134 142 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 142 F C 2.782 178.580 175.800 -0.004 0.000 1.097 142 F CA 1.666 59.667 58.000 0.002 0.000 1.264 142 F CB -0.498 38.499 39.000 -0.005 0.000 1.001 142 F HN 0.254 nan 8.300 nan 0.000 0.479 143 S N -0.649 115.051 115.700 0.001 0.000 2.399 143 S HA -0.209 4.254 4.470 -0.012 0.000 0.231 143 S C 1.869 176.394 174.600 -0.125 0.000 1.022 143 S CA 1.369 59.513 58.200 -0.093 0.000 0.983 143 S CB -0.597 62.597 63.200 -0.010 0.000 0.803 143 S HN 0.422 nan 8.310 nan 0.000 0.480 144 E N 1.241 121.394 120.200 -0.077 0.000 2.106 144 E HA -0.036 4.307 4.350 -0.012 0.000 0.192 144 E C 2.257 178.803 176.600 -0.089 0.000 0.984 144 E CA 1.166 57.527 56.400 -0.066 0.000 0.806 144 E CB -0.159 29.515 29.700 -0.043 0.000 0.750 144 E HN 0.528 nan 8.360 nan 0.000 0.458 145 E N 0.085 120.208 120.200 -0.129 0.000 2.072 145 E HA -0.108 4.235 4.350 -0.012 0.000 0.191 145 E C 2.245 178.784 176.600 -0.101 0.000 0.985 145 E CA 0.645 56.990 56.400 -0.090 0.000 0.801 145 E CB -0.254 29.411 29.700 -0.058 0.000 0.750 145 E HN 0.360 nan 8.360 nan 0.000 0.452 146 I N 1.182 121.559 120.570 -0.321 0.000 2.208 146 I HA -0.309 3.854 4.170 -0.012 0.000 0.245 146 I C 2.284 178.279 176.117 -0.205 0.000 1.097 146 I CA 1.329 62.429 61.300 -0.334 0.000 1.363 146 I CB -0.221 37.524 38.000 -0.425 0.000 1.051 146 I HN 0.055 nan 8.210 nan 0.000 0.413 147 K N 0.145 120.452 120.400 -0.155 0.000 2.057 147 K HA -0.196 4.117 4.320 -0.012 0.000 0.207 147 K C 2.127 178.659 176.600 -0.113 0.000 1.049 147 K CA 1.534 57.752 56.287 -0.115 0.000 0.931 147 K CB -0.333 32.123 32.500 -0.072 0.000 0.714 147 K HN 0.162 nan 8.250 nan 0.000 0.440 148 F N 0.663 120.460 119.950 -0.256 0.000 2.102 148 F HA -0.201 4.318 4.527 -0.012 0.000 0.298 148 F C 1.562 177.118 175.800 -0.407 0.000 1.105 148 F CA 1.413 59.197 58.000 -0.360 0.000 1.239 148 F CB -0.187 38.492 39.000 -0.535 0.000 0.991 148 F HN -0.026 nan 8.300 nan 0.000 0.474 149 Y N 0.861 121.006 120.300 -0.258 0.000 2.578 149 Y HA 0.067 4.609 4.550 -0.013 0.000 0.297 149 Y C 0.704 176.419 175.900 -0.309 0.000 1.176 149 Y CA 0.627 58.520 58.100 -0.344 0.000 1.315 149 Y CB -0.982 37.337 38.460 -0.236 0.000 1.031 149 Y HN 0.193 nan 8.280 nan 0.000 0.524 150 E N -0.594 119.490 120.200 -0.193 0.000 2.416 150 E HA -0.250 4.093 4.350 -0.012 0.000 0.249 150 E C 0.532 177.006 176.600 -0.211 0.000 1.124 150 E CA 0.286 56.580 56.400 -0.177 0.000 0.732 150 E CB -1.718 27.896 29.700 -0.143 0.000 1.286 150 E HN 0.512 nan 8.360 nan 0.000 0.394 151 L N -0.795 120.233 121.223 -0.325 0.000 2.446 151 L HA 0.117 4.450 4.340 -0.012 0.000 0.219 151 L C 1.669 178.293 176.870 -0.409 0.000 1.116 151 L CA 0.703 55.209 54.840 -0.557 0.000 0.844 151 L CB -0.138 41.342 42.059 -0.965 0.000 0.970 151 L HN 0.258 nan 8.230 nan 0.000 0.457 152 G N 0.000 108.639 108.800 -0.268 0.000 5.446 152 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 152 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 152 G CA 0.000 44.995 45.100 -0.174 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925