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 1sv4_1_B DATA FIRST_RESID 42 DATA SEQUENCE QLPPSLPSDP RLWSREDVLV FLRFCVREFD LPKLDFDLFQ MNGKRLCLLT DATA SEQUENCE RADFGHRCPG AGDVLHNVLQ MLIIESHSR 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 42 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 42 Q CB 0.000 28.822 28.738 0.140 0.000 1.108 43 L N 3.898 124.959 121.223 -0.271 0.000 2.492 43 L HA 0.200 4.540 4.340 -0.001 0.000 0.280 43 L C -1.751 174.872 176.870 -0.412 0.000 1.240 43 L CA -0.434 54.015 54.840 -0.652 0.000 0.831 43 L CB -0.555 41.301 42.059 -0.337 0.000 1.100 43 L HN 0.193 nan 8.230 nan 0.000 0.505 44 P HA 0.078 nan 4.420 nan 0.000 0.267 44 P C -2.012 175.192 177.300 -0.160 0.000 1.209 44 P CA -1.133 61.839 63.100 -0.214 0.000 0.763 44 P CB 0.121 31.715 31.700 -0.176 0.000 0.816 45 P HA -0.171 nan 4.420 nan 0.000 0.220 45 P C 1.320 178.579 177.300 -0.069 0.000 1.144 45 P CA 1.301 64.360 63.100 -0.069 0.000 0.800 45 P CB -0.204 31.468 31.700 -0.045 0.000 0.772 46 S N -1.804 113.843 115.700 -0.089 0.000 2.547 46 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 46 S C 0.844 175.371 174.600 -0.123 0.000 0.980 46 S CA 0.014 58.160 58.200 -0.089 0.000 0.941 46 S CB -0.849 62.295 63.200 -0.093 0.000 0.763 46 S HN -0.049 nan 8.310 nan 0.000 0.532 47 L N 2.878 124.007 121.223 -0.156 0.000 2.276 47 L HA 0.551 4.891 4.340 -0.001 0.000 0.286 47 L C -2.346 174.525 176.870 0.001 0.000 1.061 47 L CA -2.288 52.418 54.840 -0.224 0.000 0.807 47 L CB 0.522 42.360 42.059 -0.370 0.000 1.177 47 L HN 0.002 nan 8.230 nan 0.000 0.429 48 P HA 0.094 nan 4.420 nan 0.000 0.268 48 P C 0.594 178.099 177.300 0.342 0.000 1.205 48 P CA -0.052 63.189 63.100 0.236 0.000 0.771 48 P CB 0.601 32.481 31.700 0.300 0.000 0.858 49 S N 0.545 116.338 115.700 0.156 0.000 2.400 49 S HA -0.168 4.302 4.470 -0.001 0.000 0.232 49 S C 0.768 175.370 174.600 0.004 0.000 1.025 49 S CA 1.033 59.288 58.200 0.091 0.000 0.993 49 S CB -0.620 62.598 63.200 0.030 0.000 0.808 49 S HN 0.533 nan 8.310 nan 0.000 0.478 50 D N 2.551 122.925 120.400 -0.043 0.000 2.396 50 D HA 0.410 5.050 4.640 -0.001 0.000 0.225 50 D C -1.913 174.087 176.300 -0.501 0.000 1.121 50 D CA -2.704 51.166 54.000 -0.217 0.000 0.853 50 D CB 1.541 42.260 40.800 -0.134 0.000 1.043 50 D HN -0.032 nan 8.370 nan 0.000 0.500 51 P HA -0.153 nan 4.420 nan 0.000 0.216 51 P C 0.930 177.620 177.300 -1.017 0.000 1.150 51 P CA 1.124 63.042 63.100 -1.970 0.000 0.843 51 P CB 0.192 30.933 31.700 -1.597 0.000 0.787 52 R N -0.957 119.229 120.500 -0.523 0.000 2.341 52 R HA 0.013 4.353 4.340 -0.001 0.000 0.213 52 R C 1.546 177.772 176.300 -0.124 0.000 1.082 52 R CA 0.685 56.639 56.100 -0.243 0.000 1.017 52 R CB -0.545 29.665 30.300 -0.150 0.000 0.860 52 R HN 0.302 nan 8.270 nan 0.000 0.473 53 L N -0.763 120.386 121.223 -0.123 0.000 2.693 53 L HA 0.169 4.508 4.340 -0.001 0.000 0.235 53 L C -0.066 176.913 176.870 0.181 0.000 1.127 53 L CA -0.593 54.263 54.840 0.027 0.000 0.914 53 L CB 0.088 42.167 42.059 0.034 0.000 1.193 53 L HN 0.104 nan 8.230 nan 0.000 0.502 54 W N 1.840 123.126 121.300 -0.022 0.000 2.181 54 W HA 0.156 4.815 4.660 -0.001 0.000 0.335 54 W C 1.191 177.714 176.519 0.007 0.000 1.310 54 W CA -1.096 56.240 57.345 -0.015 0.000 1.226 54 W CB 0.357 29.800 29.460 -0.027 0.000 1.155 54 W HN 0.029 nan 8.180 nan 0.000 0.565 55 S N 2.684 118.513 115.700 0.215 0.000 2.686 55 S HA 0.398 4.868 4.470 -0.001 0.000 0.270 55 S C 1.209 175.887 174.600 0.131 0.000 1.194 55 S CA -0.573 57.704 58.200 0.128 0.000 0.990 55 S CB 1.265 64.505 63.200 0.068 0.000 1.029 55 S HN 0.504 nan 8.310 nan 0.000 0.560 56 R N 0.319 120.879 120.500 0.101 0.000 2.120 56 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 56 R C 1.933 178.277 176.300 0.074 0.000 1.123 56 R CA 1.694 57.858 56.100 0.107 0.000 0.975 56 R CB -0.433 29.919 30.300 0.087 0.000 0.866 56 R HN 0.692 nan 8.270 nan 0.000 0.446 57 E N 0.387 120.604 120.200 0.030 0.000 2.107 57 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 57 E C 1.518 178.081 176.600 -0.062 0.000 0.982 57 E CA 1.011 57.400 56.400 -0.019 0.000 0.809 57 E CB -0.066 29.616 29.700 -0.030 0.000 0.756 57 E HN 0.229 nan 8.360 nan 0.000 0.459 58 D N -0.097 120.254 120.400 -0.080 0.000 2.117 58 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 58 D C 2.002 178.154 176.300 -0.247 0.000 0.987 58 D CA 0.872 54.713 54.000 -0.265 0.000 0.829 58 D CB -0.243 40.324 40.800 -0.389 0.000 0.961 58 D HN 0.033 nan 8.370 nan 0.000 0.460 59 V N 1.145 121.074 119.914 0.024 0.000 2.287 59 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 59 V C 2.560 178.754 176.094 0.167 0.000 1.053 59 V CA 1.171 63.606 62.300 0.226 0.000 1.027 59 V CB -0.398 31.620 31.823 0.325 0.000 0.646 59 V HN 0.121 nan 8.190 nan 0.000 0.447 60 L N -0.416 120.845 121.223 0.063 0.000 2.012 60 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 60 L C 2.423 179.240 176.870 -0.089 0.000 1.073 60 L CA 1.680 56.494 54.840 -0.044 0.000 0.748 60 L CB -0.882 41.094 42.059 -0.138 0.000 0.891 60 L HN 0.142 nan 8.230 nan 0.000 0.431 61 V N -0.822 119.034 119.914 -0.097 0.000 2.332 61 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 61 V C 2.294 178.375 176.094 -0.021 0.000 1.055 61 V CA 1.997 64.238 62.300 -0.098 0.000 1.038 61 V CB -0.753 30.976 31.823 -0.156 0.000 0.651 61 V HN 0.443 nan 8.190 nan 0.000 0.450 62 F N 0.399 120.232 119.950 -0.194 0.000 2.102 62 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 62 F C 2.016 177.897 175.800 0.135 0.000 1.105 62 F CA 1.657 59.597 58.000 -0.099 0.000 1.239 62 F CB -0.348 38.544 39.000 -0.180 0.000 0.991 62 F HN 0.036 nan 8.300 nan 0.000 0.474 63 L N 0.069 121.264 121.223 -0.047 0.000 2.027 63 L HA -0.192 4.148 4.340 -0.001 0.000 0.206 63 L C 2.733 179.623 176.870 0.034 0.000 1.074 63 L CA 1.715 56.495 54.840 -0.100 0.000 0.745 63 L CB -0.860 41.256 42.059 0.094 0.000 0.898 63 L HN 0.112 nan 8.230 nan 0.000 0.433 64 R N 0.194 120.755 120.500 0.102 0.000 2.096 64 R HA -0.277 4.062 4.340 -0.001 0.000 0.240 64 R C 2.416 178.743 176.300 0.046 0.000 1.139 64 R CA 2.188 58.346 56.100 0.098 0.000 0.952 64 R CB -0.553 29.734 30.300 -0.022 0.000 0.854 64 R HN 0.237 nan 8.270 nan 0.000 0.436 65 F N 0.908 120.792 119.950 -0.111 0.000 2.069 65 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 65 F C 2.248 177.974 175.800 -0.122 0.000 1.113 65 F CA 1.814 59.741 58.000 -0.122 0.000 1.214 65 F CB -0.720 38.206 39.000 -0.124 0.000 0.978 65 F HN 0.116 nan 8.300 nan 0.000 0.474 66 C N -0.299 118.890 119.300 -0.184 0.000 2.429 66 C HA -0.148 4.312 4.460 -0.001 0.000 0.277 66 C C 2.861 177.825 174.990 -0.045 0.000 1.262 66 C CA 1.035 60.006 59.018 -0.078 0.000 1.733 66 C CB -1.241 26.403 27.740 -0.160 0.000 2.010 66 C HN 0.455 nan 8.230 nan 0.000 0.483 67 V N 0.874 120.744 119.914 -0.073 0.000 2.282 67 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 67 V C 2.676 178.716 176.094 -0.090 0.000 1.057 67 V CA 2.380 64.653 62.300 -0.045 0.000 1.032 67 V CB -0.723 31.102 31.823 0.004 0.000 0.645 67 V HN 0.533 nan 8.190 nan 0.000 0.447 68 R N -0.299 120.103 120.500 -0.163 0.000 2.055 68 R HA -0.173 4.167 4.340 -0.001 0.000 0.228 68 R C 2.379 178.488 176.300 -0.319 0.000 1.143 68 R CA 1.751 57.730 56.100 -0.202 0.000 0.945 68 R CB -0.250 29.933 30.300 -0.196 0.000 0.841 68 R HN 0.416 nan 8.270 nan 0.000 0.429 69 E N -0.321 119.528 120.200 -0.584 0.000 2.153 69 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 69 E C 0.980 177.097 176.600 -0.805 0.000 0.988 69 E CA 1.416 57.316 56.400 -0.833 0.000 0.811 69 E CB 0.020 28.847 29.700 -1.455 0.000 0.746 69 E HN 0.397 nan 8.360 nan 0.000 0.466 70 F N -0.593 119.211 119.950 -0.244 0.000 2.661 70 F HA 0.207 4.733 4.527 -0.001 0.000 0.306 70 F C 0.261 175.993 175.800 -0.113 0.000 1.094 70 F CA -0.145 57.765 58.000 -0.150 0.000 1.254 70 F CB 0.463 39.385 39.000 -0.130 0.000 1.040 70 F HN -0.201 nan 8.300 nan 0.000 0.562 71 D N 1.818 122.212 120.400 -0.011 0.000 2.737 71 D HA -0.176 4.464 4.640 -0.001 0.000 0.238 71 D C -0.736 175.571 176.300 0.012 0.000 1.157 71 D CA 0.257 54.248 54.000 -0.016 0.000 0.694 71 D CB -0.830 39.957 40.800 -0.021 0.000 1.021 71 D HN -0.081 nan 8.370 nan 0.000 0.420 72 L N 1.235 122.466 121.223 0.014 0.000 2.395 72 L HA 0.461 4.801 4.340 -0.001 0.000 0.269 72 L C -0.631 176.228 176.870 -0.017 0.000 1.133 72 L CA -1.131 53.711 54.840 0.003 0.000 0.812 72 L CB 0.525 42.580 42.059 -0.007 0.000 1.125 72 L HN 0.125 nan 8.230 nan 0.000 0.452 73 P HA 0.100 nan 4.420 nan 0.000 0.302 73 P C 0.210 177.488 177.300 -0.038 0.000 1.237 73 P CA 0.101 63.185 63.100 -0.026 0.000 0.956 73 P CB 1.040 32.730 31.700 -0.017 0.000 1.466 74 K N 0.876 121.255 120.400 -0.036 0.000 3.082 74 K HA 0.364 4.684 4.320 -0.001 0.000 0.203 74 K C -0.786 175.783 176.600 -0.051 0.000 1.177 74 K CA -0.408 55.854 56.287 -0.041 0.000 1.041 74 K CB -0.137 32.347 32.500 -0.025 0.000 1.312 74 K HN 0.074 nan 8.250 nan 0.000 0.526 75 L N 1.903 123.055 121.223 -0.119 0.000 2.262 75 L HA 0.290 4.629 4.340 -0.001 0.000 0.288 75 L C -0.926 175.736 176.870 -0.346 0.000 1.035 75 L CA -0.543 54.191 54.840 -0.176 0.000 0.820 75 L CB 0.877 42.774 42.059 -0.270 0.000 1.204 75 L HN 0.209 nan 8.230 nan 0.000 0.424 76 D N 4.068 124.388 120.400 -0.134 0.000 2.428 76 D HA 0.122 4.761 4.640 -0.001 0.000 0.221 76 D C 0.849 177.171 176.300 0.036 0.000 1.123 76 D CA -0.173 53.763 54.000 -0.107 0.000 0.869 76 D CB 0.594 41.392 40.800 -0.004 0.000 1.032 76 D HN 0.409 nan 8.370 nan 0.000 0.506 77 F N 1.250 121.336 119.950 0.227 0.000 2.236 77 F HA -0.166 4.361 4.527 -0.001 0.000 0.302 77 F C 1.909 177.859 175.800 0.250 0.000 1.073 77 F CA 0.589 58.750 58.000 0.269 0.000 1.336 77 F CB 0.071 39.158 39.000 0.146 0.000 1.040 77 F HN 0.339 nan 8.300 nan 0.000 0.507 78 D N 0.352 120.928 120.400 0.293 0.000 2.309 78 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 78 D C 2.028 178.397 176.300 0.116 0.000 0.968 78 D CA 0.899 55.009 54.000 0.183 0.000 0.882 78 D CB -0.194 40.676 40.800 0.117 0.000 0.918 78 D HN 0.335 nan 8.370 nan 0.000 0.503 79 L N -0.915 120.360 121.223 0.087 0.000 2.591 79 L HA 0.091 4.431 4.340 -0.001 0.000 0.228 79 L C 0.470 177.126 176.870 -0.357 0.000 1.133 79 L CA 0.179 54.931 54.840 -0.146 0.000 0.880 79 L CB -0.003 41.913 42.059 -0.238 0.000 1.033 79 L HN -0.121 nan 8.230 nan 0.000 0.450 80 F N -0.836 119.191 119.950 0.128 0.000 2.818 80 F HA 0.249 4.776 4.527 -0.001 0.000 0.369 80 F C 0.599 176.489 175.800 0.150 0.000 1.327 80 F CA -0.555 57.536 58.000 0.152 0.000 1.211 80 F CB 0.441 39.584 39.000 0.238 0.000 1.036 80 F HN -0.090 nan 8.300 nan 0.000 0.510 81 Q N 3.290 123.216 119.800 0.210 0.000 2.678 81 Q HA 0.379 4.719 4.340 -0.001 0.000 0.222 81 Q C -0.140 175.937 176.000 0.128 0.000 1.281 81 Q CA 0.220 56.120 55.803 0.162 0.000 0.994 81 Q CB 0.438 29.243 28.738 0.111 0.000 1.452 81 Q HN 0.636 nan 8.270 nan 0.000 0.570 82 M N -0.555 119.143 119.600 0.164 0.000 2.732 82 M HA 0.507 4.987 4.480 -0.001 0.000 0.272 82 M C -1.012 175.384 176.300 0.161 0.000 1.203 82 M CA -1.190 54.190 55.300 0.134 0.000 0.841 82 M CB 1.460 34.131 32.600 0.119 0.000 1.685 82 M HN 0.076 nan 8.290 nan 0.000 0.492 83 N N 0.614 119.394 118.700 0.132 0.000 2.476 83 N HA 0.518 5.258 4.740 -0.001 0.000 0.287 83 N C 0.852 176.464 175.510 0.170 0.000 1.262 83 N CA -0.033 53.108 53.050 0.151 0.000 0.980 83 N CB -0.146 38.407 38.487 0.110 0.000 1.163 83 N HN 0.896 nan 8.380 nan 0.000 0.592 84 G N -0.520 108.393 108.800 0.188 0.000 2.422 84 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 84 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 84 G C 1.179 176.080 174.900 0.001 0.000 1.146 84 G CA 0.654 45.816 45.100 0.103 0.000 0.769 84 G HN 0.596 nan 8.290 nan 0.000 0.547 85 K N -0.161 120.248 120.400 0.014 0.000 2.009 85 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 85 K C 2.569 179.177 176.600 0.013 0.000 1.049 85 K CA 1.333 57.619 56.287 -0.002 0.000 0.929 85 K CB -0.198 32.308 32.500 0.010 0.000 0.714 85 K HN 0.182 nan 8.250 nan 0.000 0.440 86 R N 0.995 121.515 120.500 0.035 0.000 2.115 86 R HA -0.106 4.234 4.340 -0.001 0.000 0.230 86 R C 2.370 178.697 176.300 0.044 0.000 1.111 86 R CA 0.770 56.889 56.100 0.031 0.000 0.976 86 R CB -0.187 30.132 30.300 0.032 0.000 0.870 86 R HN 0.096 nan 8.270 nan 0.000 0.445 87 L N 0.603 121.881 121.223 0.092 0.000 2.012 87 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 87 L C 1.910 178.861 176.870 0.136 0.000 1.073 87 L CA 1.774 56.709 54.840 0.157 0.000 0.748 87 L CB -0.534 41.675 42.059 0.251 0.000 0.891 87 L HN 0.246 nan 8.230 nan 0.000 0.431 88 C N -0.478 118.848 119.300 0.045 0.000 2.485 88 C HA 0.022 4.482 4.460 -0.001 0.000 0.283 88 C C 2.207 177.229 174.990 0.054 0.000 1.478 88 C CA 0.029 59.054 59.018 0.012 0.000 1.741 88 C CB -1.409 26.270 27.740 -0.101 0.000 1.675 88 C HN 0.480 nan 8.230 nan 0.000 0.573 89 L N -0.431 120.823 121.223 0.051 0.000 2.616 89 L HA 0.312 4.652 4.340 -0.001 0.000 0.229 89 L C 0.819 177.715 176.870 0.044 0.000 1.110 89 L CA 0.729 55.595 54.840 0.043 0.000 0.884 89 L CB -0.402 41.667 42.059 0.016 0.000 1.115 89 L HN 0.243 nan 8.230 nan 0.000 0.481 90 L N 0.037 121.280 121.223 0.034 0.000 2.426 90 L HA 0.174 4.514 4.340 -0.001 0.000 0.271 90 L C 0.983 177.937 176.870 0.141 0.000 1.169 90 L CA -0.151 54.657 54.840 -0.055 0.000 0.836 90 L CB 0.523 42.323 42.059 -0.431 0.000 1.112 90 L HN 0.239 nan 8.230 nan 0.000 0.465 91 T N -0.842 113.762 114.554 0.084 0.000 2.824 91 T HA 0.199 4.549 4.350 -0.001 0.000 0.277 91 T C 1.019 175.830 174.700 0.185 0.000 0.975 91 T CA -0.661 61.524 62.100 0.141 0.000 0.966 91 T CB 1.291 70.181 68.868 0.038 0.000 1.054 91 T HN 0.623 nan 8.240 nan 0.000 0.533 92 R N 0.092 120.534 120.500 -0.098 0.000 2.096 92 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 92 R C 2.504 178.826 176.300 0.036 0.000 1.127 92 R CA 1.444 57.390 56.100 -0.257 0.000 0.968 92 R CB -0.991 28.983 30.300 -0.543 0.000 0.861 92 R HN 0.818 nan 8.270 nan 0.000 0.440 93 A N 0.913 123.739 122.820 0.010 0.000 1.933 93 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 93 A C 1.595 179.216 177.584 0.061 0.000 1.175 93 A CA 1.771 53.829 52.037 0.035 0.000 0.628 93 A CB -0.415 18.590 19.000 0.008 0.000 0.814 93 A HN 0.365 nan 8.150 nan 0.000 0.444 94 D N -0.706 119.704 120.400 0.016 0.000 2.097 94 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 94 D C 1.622 177.902 176.300 -0.033 0.000 0.989 94 D CA 1.170 55.123 54.000 -0.078 0.000 0.827 94 D CB -0.434 40.237 40.800 -0.215 0.000 0.966 94 D HN 0.531 nan 8.370 nan 0.000 0.456 95 F N 1.266 121.294 119.950 0.130 0.000 2.171 95 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 95 F C 2.595 178.488 175.800 0.156 0.000 1.090 95 F CA 1.120 59.242 58.000 0.204 0.000 1.293 95 F CB -0.449 38.692 39.000 0.235 0.000 1.013 95 F HN 0.003 nan 8.300 nan 0.000 0.486 96 G N -1.278 107.685 108.800 0.272 0.000 2.418 96 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 96 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 96 G C 1.656 176.635 174.900 0.132 0.000 1.158 96 G CA 0.943 46.142 45.100 0.166 0.000 0.771 96 G HN 0.378 nan 8.290 nan 0.000 0.545 97 H N 1.272 120.363 119.070 0.034 0.000 2.353 97 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 97 H C 2.510 177.831 175.328 -0.013 0.000 1.090 97 H CA 1.404 57.447 56.048 -0.008 0.000 1.327 97 H CB 0.159 29.893 29.762 -0.047 0.000 1.383 97 H HN 0.300 nan 8.280 nan 0.000 0.508 98 R N -1.087 119.494 120.500 0.135 0.000 2.297 98 R HA 0.091 4.431 4.340 -0.001 0.000 0.197 98 R C 0.624 177.028 176.300 0.175 0.000 0.943 98 R CA 0.469 56.611 56.100 0.071 0.000 1.038 98 R CB 0.500 30.682 30.300 -0.196 0.000 0.957 98 R HN 0.100 nan 8.270 nan 0.000 0.484 99 C N 2.033 121.442 119.300 0.181 0.000 3.392 99 C HA 0.300 4.759 4.460 -0.001 0.000 0.217 99 C C -2.662 172.380 174.990 0.088 0.000 1.222 99 C CA -2.204 56.906 59.018 0.152 0.000 1.200 99 C CB 0.315 28.192 27.740 0.227 0.000 1.818 99 C HN 0.147 nan 8.230 nan 0.000 0.586 100 P HA 0.316 nan 4.420 nan 0.000 0.263 100 P C 0.910 178.216 177.300 0.010 0.000 1.195 100 P CA 2.061 65.165 63.100 0.008 0.000 0.762 100 P CB 0.728 32.407 31.700 -0.035 0.000 0.799 101 G N 3.084 111.893 108.800 0.015 0.000 2.259 101 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 101 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 101 G C 0.391 175.298 174.900 0.011 0.000 1.001 101 G CA 0.112 45.217 45.100 0.009 0.000 0.627 101 G HN 0.852 nan 8.290 nan 0.000 0.501 102 A N 0.196 123.029 122.820 0.021 0.000 2.709 102 A HA 0.715 5.034 4.320 -0.001 0.000 0.241 102 A C 1.670 179.267 177.584 0.023 0.000 0.879 102 A CA 1.127 53.168 52.037 0.006 0.000 1.120 102 A CB -0.177 18.819 19.000 -0.007 0.000 1.226 102 A HN 1.550 nan 8.150 nan 0.000 0.468 103 G N 0.348 109.187 108.800 0.065 0.000 2.422 103 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.218 103 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.218 103 G C 0.858 175.799 174.900 0.068 0.000 1.146 103 G CA 1.396 46.578 45.100 0.136 0.000 0.769 103 G HN 0.448 nan 8.290 nan 0.000 0.547 104 D N 0.403 120.812 120.400 0.014 0.000 2.219 104 D HA -0.072 4.568 4.640 -0.001 0.000 0.205 104 D C 2.704 178.959 176.300 -0.075 0.000 0.970 104 D CA 0.460 54.455 54.000 -0.008 0.000 0.851 104 D CB -0.278 40.516 40.800 -0.010 0.000 0.943 104 D HN 0.230 nan 8.370 nan 0.000 0.488 105 V N 1.297 121.126 119.914 -0.141 0.000 2.261 105 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 105 V C 2.696 178.570 176.094 -0.367 0.000 1.047 105 V CA 1.269 63.387 62.300 -0.304 0.000 1.015 105 V CB -0.548 31.058 31.823 -0.361 0.000 0.642 105 V HN 0.177 nan 8.190 nan 0.000 0.446 106 L N -0.590 120.448 121.223 -0.308 0.000 2.017 106 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 106 L C 2.677 179.189 176.870 -0.597 0.000 1.073 106 L CA 2.110 56.733 54.840 -0.362 0.000 0.745 106 L CB -0.968 40.936 42.059 -0.258 0.000 0.894 106 L HN 0.493 nan 8.230 nan 0.000 0.432 107 H N 0.549 119.117 119.070 -0.837 0.000 2.353 107 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 107 H C 1.921 177.071 175.328 -0.297 0.000 1.090 107 H CA 1.874 57.490 56.048 -0.719 0.000 1.327 107 H CB 0.208 29.781 29.762 -0.316 0.000 1.383 107 H HN 0.314 nan 8.280 nan 0.000 0.508 108 N N 0.217 118.815 118.700 -0.169 0.000 2.188 108 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 108 N C 2.255 177.680 175.510 -0.142 0.000 1.018 108 N CA 1.049 54.022 53.050 -0.128 0.000 0.858 108 N CB -0.412 38.035 38.487 -0.066 0.000 0.989 108 N HN 0.135 nan 8.380 nan 0.000 0.426 109 V N 1.326 121.162 119.914 -0.130 0.000 2.295 109 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 109 V C 2.359 178.473 176.094 0.032 0.000 1.049 109 V CA 1.081 63.396 62.300 0.025 0.000 1.024 109 V CB -0.458 31.455 31.823 0.150 0.000 0.648 109 V HN 0.329 nan 8.190 nan 0.000 0.447 110 L N -0.297 120.895 121.223 -0.052 0.000 2.046 110 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 110 L C 2.800 179.518 176.870 -0.255 0.000 1.077 110 L CA 1.682 56.406 54.840 -0.194 0.000 0.747 110 L CB -0.422 41.513 42.059 -0.207 0.000 0.896 110 L HN 0.401 nan 8.230 nan 0.000 0.432 111 Q N -0.939 118.683 119.800 -0.296 0.000 2.124 111 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 111 Q C 2.053 177.950 176.000 -0.172 0.000 0.977 111 Q CA 1.696 57.342 55.803 -0.262 0.000 0.850 111 Q CB -0.299 28.262 28.738 -0.296 0.000 0.901 111 Q HN 0.513 nan 8.270 nan 0.000 0.429 112 M N -0.249 119.278 119.600 -0.122 0.000 2.117 112 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 112 M C 1.666 177.909 176.300 -0.095 0.000 1.065 112 M CA 1.057 56.315 55.300 -0.070 0.000 1.114 112 M CB -0.026 32.565 32.600 -0.015 0.000 1.361 112 M HN 0.117 nan 8.290 nan 0.000 0.408 113 L N -0.062 121.089 121.223 -0.121 0.000 2.046 113 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 113 L C 2.117 178.831 176.870 -0.260 0.000 1.077 113 L CA 1.808 56.550 54.840 -0.163 0.000 0.747 113 L CB -0.824 41.115 42.059 -0.200 0.000 0.896 113 L HN 0.344 nan 8.230 nan 0.000 0.432 114 I N -1.347 119.030 120.570 -0.323 0.000 2.252 114 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 114 I C 2.229 178.062 176.117 -0.474 0.000 1.102 114 I CA 0.631 61.657 61.300 -0.457 0.000 1.385 114 I CB -0.182 37.564 38.000 -0.423 0.000 1.064 114 I HN 0.142 nan 8.210 nan 0.000 0.414 115 I N 0.791 121.209 120.570 -0.254 0.000 2.179 115 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 115 I C 2.432 178.491 176.117 -0.097 0.000 1.088 115 I CA 1.660 62.886 61.300 -0.123 0.000 1.357 115 I CB -1.237 36.731 38.000 -0.053 0.000 1.051 115 I HN 0.330 nan 8.210 nan 0.000 0.409 116 E N 0.109 120.247 120.200 -0.104 0.000 2.209 116 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 116 E C 2.338 178.889 176.600 -0.081 0.000 0.993 116 E CA 1.385 57.744 56.400 -0.069 0.000 0.819 116 E CB 0.100 29.765 29.700 -0.059 0.000 0.745 116 E HN 0.350 nan 8.360 nan 0.000 0.477 117 S N -0.233 115.372 115.700 -0.159 0.000 2.329 117 S HA -0.155 4.315 4.470 -0.001 0.000 0.215 117 S C 1.826 176.398 174.600 -0.047 0.000 1.031 117 S CA 0.825 58.933 58.200 -0.153 0.000 0.985 117 S CB -0.212 62.814 63.200 -0.290 0.000 0.917 117 S HN 0.363 nan 8.310 nan 0.000 0.441 118 H N 1.332 120.366 119.070 -0.061 0.000 2.492 118 H HA 0.002 4.558 4.556 -0.001 0.000 0.296 118 H C 2.461 177.769 175.328 -0.034 0.000 1.095 118 H CA 1.044 57.064 56.048 -0.046 0.000 1.281 118 H CB -1.089 28.646 29.762 -0.044 0.000 1.374 118 H HN 0.382 nan 8.280 nan 0.000 0.545 119 S N 0.332 116.078 115.700 0.076 0.000 2.523 119 S HA -0.142 4.328 4.470 -0.001 0.000 0.226 119 S C 1.142 175.759 174.600 0.028 0.000 1.062 119 S CA 0.810 59.032 58.200 0.037 0.000 1.207 119 S CB 0.167 63.372 63.200 0.008 0.000 1.151 119 S HN 0.231 nan 8.310 nan 0.000 0.408 120 R N 0.000 120.509 120.500 0.014 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 120 R CA 0.000 56.106 56.100 0.010 0.000 0.921 120 R CB 0.000 30.303 30.300 0.004 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535