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 1sv0_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 0.000 176.044 176.000 0.074 0.000 1.003 42 Q CA 0.000 55.930 55.803 0.211 0.000 1.022 42 Q CB 0.000 28.964 28.738 0.376 0.000 1.108 43 L N 3.632 124.846 121.223 -0.016 0.000 2.290 43 L HA 0.478 4.824 4.340 0.010 0.000 0.284 43 L C -2.055 174.646 176.870 -0.282 0.000 1.078 43 L CA -1.430 53.368 54.840 -0.069 0.000 0.815 43 L CB 0.385 42.454 42.059 0.017 0.000 1.162 43 L HN 0.057 nan 8.230 nan 0.000 0.435 44 P HA 0.141 nan 4.420 nan 0.000 0.265 44 P C -2.236 174.914 177.300 -0.250 0.000 1.193 44 P CA -1.023 61.745 63.100 -0.553 0.000 0.765 44 P CB 0.046 31.404 31.700 -0.570 0.000 0.823 45 P HA -0.192 nan 4.420 nan 0.000 0.216 45 P C 1.359 178.610 177.300 -0.082 0.000 1.154 45 P CA 1.906 64.949 63.100 -0.096 0.000 0.865 45 P CB -0.210 31.449 31.700 -0.068 0.000 0.789 46 S N -2.822 112.816 115.700 -0.103 0.000 2.634 46 S HA 0.166 4.642 4.470 0.010 0.000 0.221 46 S C 0.387 174.920 174.600 -0.112 0.000 0.952 46 S CA -0.218 57.929 58.200 -0.089 0.000 0.930 46 S CB -0.689 62.460 63.200 -0.085 0.000 0.780 46 S HN -0.139 nan 8.310 nan 0.000 0.498 47 L N 2.284 123.424 121.223 -0.137 0.000 2.331 47 L HA 0.636 4.982 4.340 0.010 0.000 0.275 47 L C -2.423 174.466 176.870 0.030 0.000 1.022 47 L CA -2.138 52.598 54.840 -0.173 0.000 0.812 47 L CB 0.735 42.536 42.059 -0.430 0.000 1.257 47 L HN -0.037 nan 8.230 nan 0.000 0.435 48 P HA 0.075 nan 4.420 nan 0.000 0.267 48 P C 0.413 177.902 177.300 0.314 0.000 1.200 48 P CA -0.056 63.177 63.100 0.222 0.000 0.772 48 P CB 0.450 32.312 31.700 0.271 0.000 0.855 49 S N -0.192 115.598 115.700 0.151 0.000 2.447 49 S HA -0.121 4.355 4.470 0.010 0.000 0.233 49 S C 0.656 175.263 174.600 0.012 0.000 1.006 49 S CA 0.682 58.939 58.200 0.094 0.000 0.957 49 S CB -0.536 62.688 63.200 0.040 0.000 0.773 49 S HN 0.511 nan 8.310 nan 0.000 0.507 50 D N 2.188 122.574 120.400 -0.023 0.000 2.443 50 D HA 0.426 5.072 4.640 0.010 0.000 0.221 50 D C -2.016 174.005 176.300 -0.465 0.000 1.097 50 D CA -2.696 51.198 54.000 -0.177 0.000 0.865 50 D CB 1.583 42.329 40.800 -0.089 0.000 1.034 50 D HN -0.061 nan 8.370 nan 0.000 0.511 51 P HA -0.143 nan 4.420 nan 0.000 0.217 51 P C 0.965 177.643 177.300 -1.037 0.000 1.148 51 P CA 1.055 62.959 63.100 -1.993 0.000 0.828 51 P CB 0.222 30.897 31.700 -1.709 0.000 0.783 52 R N -0.970 119.218 120.500 -0.521 0.000 2.241 52 R HA -0.002 4.344 4.340 0.010 0.000 0.224 52 R C 1.621 177.841 176.300 -0.134 0.000 1.101 52 R CA 0.797 56.748 56.100 -0.248 0.000 0.995 52 R CB -0.580 29.631 30.300 -0.149 0.000 0.870 52 R HN 0.284 nan 8.270 nan 0.000 0.463 53 L N -0.672 120.472 121.223 -0.132 0.000 2.640 53 L HA 0.155 4.501 4.340 0.010 0.000 0.230 53 L C -0.051 176.920 176.870 0.169 0.000 1.123 53 L CA -0.648 54.203 54.840 0.018 0.000 0.900 53 L CB 0.032 42.109 42.059 0.030 0.000 1.146 53 L HN 0.103 nan 8.230 nan 0.000 0.484 54 W N 1.867 123.160 121.300 -0.011 0.000 2.181 54 W HA 0.136 4.803 4.660 0.011 0.000 0.335 54 W C 1.212 177.740 176.519 0.015 0.000 1.310 54 W CA -1.071 56.272 57.345 -0.003 0.000 1.226 54 W CB 0.233 29.686 29.460 -0.011 0.000 1.155 54 W HN 0.048 nan 8.180 nan 0.000 0.565 55 S N 2.752 118.589 115.700 0.229 0.000 2.661 55 S HA 0.392 4.868 4.470 0.010 0.000 0.265 55 S C 1.252 175.937 174.600 0.140 0.000 1.225 55 S CA -0.552 57.731 58.200 0.138 0.000 0.986 55 S CB 1.249 64.496 63.200 0.078 0.000 1.008 55 S HN 0.500 nan 8.310 nan 0.000 0.565 56 R N 0.208 120.772 120.500 0.107 0.000 2.105 56 R HA -0.114 4.232 4.340 0.010 0.000 0.239 56 R C 2.197 178.550 176.300 0.087 0.000 1.135 56 R CA 1.699 57.865 56.100 0.110 0.000 0.967 56 R CB -0.481 29.871 30.300 0.086 0.000 0.861 56 R HN 0.787 nan 8.270 nan 0.000 0.442 57 E N 1.020 121.246 120.200 0.044 0.000 2.107 57 E HA -0.147 4.209 4.350 0.010 0.000 0.191 57 E C 1.289 177.866 176.600 -0.037 0.000 0.982 57 E CA 1.344 57.745 56.400 0.002 0.000 0.809 57 E CB -0.094 29.596 29.700 -0.016 0.000 0.756 57 E HN 0.169 nan 8.360 nan 0.000 0.459 58 D N -0.308 120.060 120.400 -0.055 0.000 2.117 58 D HA -0.134 4.512 4.640 0.010 0.000 0.197 58 D C 1.997 178.162 176.300 -0.225 0.000 0.987 58 D CA 1.181 55.043 54.000 -0.229 0.000 0.829 58 D CB -0.230 40.393 40.800 -0.296 0.000 0.961 58 D HN 0.118 nan 8.370 nan 0.000 0.460 59 V N 1.169 121.112 119.914 0.048 0.000 2.332 59 V HA -0.235 3.891 4.120 0.010 0.000 0.248 59 V C 2.450 178.657 176.094 0.188 0.000 1.055 59 V CA 1.134 63.573 62.300 0.231 0.000 1.038 59 V CB -0.307 31.708 31.823 0.320 0.000 0.651 59 V HN 0.156 nan 8.190 nan 0.000 0.450 60 L N -0.455 120.834 121.223 0.111 0.000 2.083 60 L HA -0.099 4.247 4.340 0.010 0.000 0.209 60 L C 2.378 179.249 176.870 0.003 0.000 1.083 60 L CA 1.540 56.424 54.840 0.074 0.000 0.752 60 L CB -1.111 40.934 42.059 -0.024 0.000 0.899 60 L HN 0.178 nan 8.230 nan 0.000 0.433 61 V N -0.930 118.953 119.914 -0.053 0.000 2.358 61 V HA -0.304 3.822 4.120 0.010 0.000 0.246 61 V C 2.304 178.387 176.094 -0.019 0.000 1.047 61 V CA 1.637 63.888 62.300 -0.082 0.000 1.035 61 V CB -0.757 30.968 31.823 -0.163 0.000 0.658 61 V HN 0.363 nan 8.190 nan 0.000 0.452 62 F N 0.761 120.585 119.950 -0.211 0.000 2.095 62 F HA -0.178 4.356 4.527 0.010 0.000 0.298 62 F C 2.022 177.901 175.800 0.133 0.000 1.104 62 F CA 1.684 59.618 58.000 -0.111 0.000 1.232 62 F CB -0.425 38.450 39.000 -0.209 0.000 0.987 62 F HN 0.034 nan 8.300 nan 0.000 0.475 63 L N -0.008 121.183 121.223 -0.054 0.000 2.083 63 L HA -0.193 4.153 4.340 0.010 0.000 0.209 63 L C 2.680 179.562 176.870 0.021 0.000 1.083 63 L CA 1.410 56.181 54.840 -0.114 0.000 0.752 63 L CB -0.691 41.407 42.059 0.065 0.000 0.899 63 L HN 0.065 nan 8.230 nan 0.000 0.433 64 R N -0.705 119.863 120.500 0.113 0.000 2.096 64 R HA -0.186 4.160 4.340 0.010 0.000 0.235 64 R C 2.304 178.604 176.300 0.001 0.000 1.127 64 R CA 1.620 57.774 56.100 0.091 0.000 0.968 64 R CB -0.516 29.784 30.300 -0.001 0.000 0.861 64 R HN 0.219 nan 8.270 nan 0.000 0.440 65 F N 1.069 120.921 119.950 -0.163 0.000 2.095 65 F HA -0.284 4.249 4.527 0.009 0.000 0.298 65 F C 2.171 177.796 175.800 -0.291 0.000 1.104 65 F CA 1.296 59.174 58.000 -0.204 0.000 1.232 65 F CB -0.510 38.379 39.000 -0.185 0.000 0.987 65 F HN -0.041 nan 8.300 nan 0.000 0.475 66 C N -0.354 118.703 119.300 -0.405 0.000 2.429 66 C HA -0.129 4.337 4.460 0.010 0.000 0.277 66 C C 2.887 177.713 174.990 -0.274 0.000 1.262 66 C CA 1.062 59.820 59.018 -0.433 0.000 1.733 66 C CB -1.198 26.393 27.740 -0.247 0.000 2.010 66 C HN 0.434 nan 8.230 nan 0.000 0.483 67 V N 0.531 120.350 119.914 -0.159 0.000 2.392 67 V HA -0.238 3.888 4.120 0.010 0.000 0.249 67 V C 2.635 178.648 176.094 -0.134 0.000 1.059 67 V CA 2.137 64.391 62.300 -0.077 0.000 1.051 67 V CB -0.647 31.180 31.823 0.007 0.000 0.658 67 V HN 0.505 nan 8.190 nan 0.000 0.455 68 R N -0.718 119.646 120.500 -0.228 0.000 2.075 68 R HA -0.072 4.274 4.340 0.010 0.000 0.226 68 R C 2.428 178.500 176.300 -0.379 0.000 1.114 68 R CA 0.929 56.883 56.100 -0.243 0.000 0.972 68 R CB -0.122 30.049 30.300 -0.214 0.000 0.869 68 R HN 0.413 nan 8.270 nan 0.000 0.437 69 E N -0.232 119.543 120.200 -0.709 0.000 2.110 69 E HA -0.167 4.189 4.350 0.010 0.000 0.193 69 E C 1.098 177.238 176.600 -0.767 0.000 0.988 69 E CA 1.261 57.091 56.400 -0.949 0.000 0.804 69 E CB 0.069 28.749 29.700 -1.699 0.000 0.745 69 E HN 0.377 nan 8.360 nan 0.000 0.458 70 F N 0.045 119.858 119.950 -0.229 0.000 2.639 70 F HA 0.121 4.652 4.527 0.007 0.000 0.302 70 F C 0.378 176.114 175.800 -0.107 0.000 1.097 70 F CA -0.494 57.418 58.000 -0.145 0.000 1.294 70 F CB 0.465 39.385 39.000 -0.133 0.000 1.027 70 F HN -0.189 nan 8.300 nan 0.000 0.550 71 D N 2.287 122.681 120.400 -0.009 0.000 2.697 71 D HA -0.206 4.440 4.640 0.010 0.000 0.235 71 D C -0.379 175.932 176.300 0.018 0.000 1.167 71 D CA 0.496 54.490 54.000 -0.009 0.000 0.656 71 D CB -0.912 39.885 40.800 -0.005 0.000 1.025 71 D HN 0.239 nan 8.370 nan 0.000 0.419 72 L N 0.347 121.584 121.223 0.024 0.000 2.375 72 L HA 0.513 4.859 4.340 0.010 0.000 0.271 72 L C -0.965 175.908 176.870 0.004 0.000 1.107 72 L CA -1.674 53.178 54.840 0.021 0.000 0.806 72 L CB 0.365 42.439 42.059 0.025 0.000 1.146 72 L HN 0.054 nan 8.230 nan 0.000 0.447 73 P HA 0.054 nan 4.420 nan 0.000 0.274 73 P C -0.988 176.311 177.300 -0.002 0.000 1.260 73 P CA -0.574 62.527 63.100 0.003 0.000 0.793 73 P CB 0.439 32.141 31.700 0.004 0.000 1.048 74 K N 0.492 120.897 120.400 0.008 0.000 2.473 74 K HA 0.012 4.338 4.320 0.010 0.000 0.277 74 K C 0.306 176.882 176.600 -0.040 0.000 1.052 74 K CA 0.272 56.568 56.287 0.015 0.000 1.114 74 K CB -0.312 32.211 32.500 0.038 0.000 0.869 74 K HN 0.365 nan 8.250 nan 0.000 0.481 75 L N 2.436 123.576 121.223 -0.139 0.000 2.343 75 L HA 0.148 4.494 4.340 0.010 0.000 0.275 75 L C -0.119 176.509 176.870 -0.404 0.000 1.056 75 L CA -0.545 54.105 54.840 -0.315 0.000 0.804 75 L CB 1.201 42.926 42.059 -0.557 0.000 1.203 75 L HN 0.568 nan 8.230 nan 0.000 0.440 76 D N 2.576 122.844 120.400 -0.220 0.000 2.441 76 D HA 0.120 4.766 4.640 0.010 0.000 0.221 76 D C 0.538 176.811 176.300 -0.045 0.000 1.156 76 D CA -0.024 53.928 54.000 -0.080 0.000 0.896 76 D CB 0.359 41.158 40.800 -0.002 0.000 1.028 76 D HN 0.305 nan 8.370 nan 0.000 0.509 77 F N 1.056 121.113 119.950 0.179 0.000 2.546 77 F HA -0.037 4.496 4.527 0.009 0.000 0.298 77 F C 1.914 177.825 175.800 0.185 0.000 1.120 77 F CA 0.254 58.391 58.000 0.228 0.000 1.456 77 F CB 0.072 39.156 39.000 0.140 0.000 1.088 77 F HN 0.326 nan 8.300 nan 0.000 0.572 78 D N 0.396 120.939 120.400 0.238 0.000 2.309 78 D HA -0.089 4.557 4.640 0.010 0.000 0.212 78 D C 2.016 178.348 176.300 0.055 0.000 0.968 78 D CA 0.980 55.060 54.000 0.133 0.000 0.882 78 D CB -0.103 40.745 40.800 0.079 0.000 0.918 78 D HN 0.339 nan 8.370 nan 0.000 0.503 79 L N -0.912 120.307 121.223 -0.007 0.000 2.591 79 L HA 0.110 4.456 4.340 0.010 0.000 0.228 79 L C 0.466 177.042 176.870 -0.488 0.000 1.133 79 L CA 0.133 54.812 54.840 -0.268 0.000 0.880 79 L CB 0.033 41.844 42.059 -0.414 0.000 1.033 79 L HN -0.131 nan 8.230 nan 0.000 0.450 80 F N -0.647 119.343 119.950 0.066 0.000 2.818 80 F HA 0.236 4.769 4.527 0.010 0.000 0.369 80 F C 0.503 176.372 175.800 0.115 0.000 1.327 80 F CA -0.577 57.475 58.000 0.086 0.000 1.211 80 F CB 0.540 39.623 39.000 0.138 0.000 1.036 80 F HN -0.052 nan 8.300 nan 0.000 0.510 81 Q N 3.544 123.457 119.800 0.188 0.000 2.678 81 Q HA 0.396 4.742 4.340 0.010 0.000 0.222 81 Q C -0.108 175.963 176.000 0.119 0.000 1.281 81 Q CA 0.204 56.096 55.803 0.149 0.000 0.994 81 Q CB 0.705 29.502 28.738 0.098 0.000 1.452 81 Q HN 0.654 nan 8.270 nan 0.000 0.570 82 M N -0.427 119.265 119.600 0.153 0.000 2.833 82 M HA 0.473 4.959 4.480 0.010 0.000 0.270 82 M C -1.333 175.059 176.300 0.154 0.000 1.209 82 M CA -1.139 54.237 55.300 0.127 0.000 0.826 82 M CB 1.486 34.154 32.600 0.114 0.000 1.657 82 M HN 0.116 nan 8.290 nan 0.000 0.492 83 N N 0.500 119.278 118.700 0.130 0.000 2.476 83 N HA 0.553 5.299 4.740 0.010 0.000 0.287 83 N C 0.876 176.489 175.510 0.171 0.000 1.262 83 N CA -0.040 53.100 53.050 0.151 0.000 0.980 83 N CB 0.050 38.605 38.487 0.112 0.000 1.163 83 N HN 0.879 nan 8.380 nan 0.000 0.592 84 G N -0.691 108.225 108.800 0.193 0.000 2.432 84 G HA2 -0.248 3.718 3.960 0.010 0.000 0.219 84 G HA3 -0.248 3.718 3.960 0.010 0.000 0.219 84 G C 1.120 176.028 174.900 0.013 0.000 1.135 84 G CA 0.535 45.707 45.100 0.120 0.000 0.767 84 G HN 0.578 nan 8.290 nan 0.000 0.550 85 K N -0.144 120.271 120.400 0.026 0.000 2.032 85 K HA -0.100 4.226 4.320 0.010 0.000 0.209 85 K C 2.549 179.163 176.600 0.024 0.000 1.048 85 K CA 1.216 57.508 56.287 0.008 0.000 0.927 85 K CB -0.162 32.349 32.500 0.018 0.000 0.712 85 K HN 0.199 nan 8.250 nan 0.000 0.441 86 R N 0.943 121.472 120.500 0.049 0.000 2.090 86 R HA -0.077 4.269 4.340 0.010 0.000 0.228 86 R C 2.381 178.722 176.300 0.069 0.000 1.110 86 R CA 0.679 56.810 56.100 0.052 0.000 0.973 86 R CB -0.176 30.156 30.300 0.053 0.000 0.869 86 R HN 0.073 nan 8.270 nan 0.000 0.440 87 L N 0.661 121.947 121.223 0.104 0.000 2.042 87 L HA -0.204 4.142 4.340 0.010 0.000 0.210 87 L C 1.929 178.896 176.870 0.163 0.000 1.076 87 L CA 1.736 56.669 54.840 0.156 0.000 0.749 87 L CB -0.462 41.744 42.059 0.244 0.000 0.893 87 L HN 0.262 nan 8.230 nan 0.000 0.432 88 C N -0.759 118.577 119.300 0.061 0.000 2.491 88 C HA 0.043 4.509 4.460 0.010 0.000 0.277 88 C C 2.257 177.284 174.990 0.061 0.000 1.455 88 C CA -0.080 58.947 59.018 0.014 0.000 1.758 88 C CB -1.171 26.506 27.740 -0.106 0.000 1.745 88 C HN 0.467 nan 8.230 nan 0.000 0.558 89 L N -0.233 121.039 121.223 0.083 0.000 2.554 89 L HA 0.296 4.642 4.340 0.010 0.000 0.225 89 L C 0.903 177.855 176.870 0.136 0.000 1.104 89 L CA 0.776 55.668 54.840 0.086 0.000 0.866 89 L CB -0.646 41.446 42.059 0.055 0.000 1.047 89 L HN 0.257 nan 8.230 nan 0.000 0.468 90 L N 0.333 121.666 121.223 0.183 0.000 2.453 90 L HA 0.101 4.447 4.340 0.010 0.000 0.272 90 L C 1.017 178.131 176.870 0.407 0.000 1.182 90 L CA -0.060 54.914 54.840 0.223 0.000 0.858 90 L CB 0.310 42.417 42.059 0.080 0.000 1.120 90 L HN 0.258 nan 8.230 nan 0.000 0.474 91 T N -0.353 114.366 114.554 0.274 0.000 2.824 91 T HA 0.273 4.629 4.350 0.010 0.000 0.277 91 T C 1.198 175.962 174.700 0.106 0.000 0.975 91 T CA -0.714 61.491 62.100 0.174 0.000 0.966 91 T CB 1.071 69.978 68.868 0.066 0.000 1.054 91 T HN 0.523 nan 8.240 nan 0.000 0.533 92 R N 0.282 120.588 120.500 -0.324 0.000 2.081 92 R HA -0.051 4.295 4.340 0.010 0.000 0.235 92 R C 2.791 179.053 176.300 -0.063 0.000 1.131 92 R CA 1.296 57.201 56.100 -0.325 0.000 0.960 92 R CB -1.034 29.014 30.300 -0.420 0.000 0.856 92 R HN 0.809 nan 8.270 nan 0.000 0.436 93 A N 1.687 124.451 122.820 -0.094 0.000 1.883 93 A HA -0.237 4.089 4.320 0.010 0.000 0.217 93 A C 1.749 179.245 177.584 -0.147 0.000 1.186 93 A CA 1.835 53.764 52.037 -0.179 0.000 0.624 93 A CB -0.535 18.406 19.000 -0.099 0.000 0.822 93 A HN 0.200 nan 8.150 nan 0.000 0.444 94 D N -0.991 119.444 120.400 0.059 0.000 2.106 94 D HA -0.170 4.476 4.640 0.010 0.000 0.191 94 D C 1.711 178.058 176.300 0.079 0.000 0.997 94 D CA 1.437 55.498 54.000 0.103 0.000 0.834 94 D CB -0.372 40.468 40.800 0.068 0.000 0.956 94 D HN 0.481 nan 8.370 nan 0.000 0.448 95 F N 1.120 121.125 119.950 0.092 0.000 2.134 95 F HA -0.078 4.457 4.527 0.012 0.000 0.299 95 F C 2.581 178.427 175.800 0.077 0.000 1.097 95 F CA 1.343 59.443 58.000 0.168 0.000 1.264 95 F CB -0.596 38.536 39.000 0.219 0.000 1.001 95 F HN -0.003 nan 8.300 nan 0.000 0.479 96 G N -0.837 108.049 108.800 0.142 0.000 2.446 96 G HA2 -0.264 3.702 3.960 0.010 0.000 0.217 96 G HA3 -0.264 3.702 3.960 0.010 0.000 0.217 96 G C 1.510 176.390 174.900 -0.033 0.000 1.168 96 G CA 1.114 46.204 45.100 -0.017 0.000 0.771 96 G HN 0.344 nan 8.290 nan 0.000 0.551 97 H N 0.489 119.585 119.070 0.043 0.000 2.387 97 H HA 0.037 4.599 4.556 0.011 0.000 0.299 97 H C 2.837 178.152 175.328 -0.022 0.000 1.090 97 H CA 1.266 57.314 56.048 -0.001 0.000 1.332 97 H CB -0.077 29.669 29.762 -0.027 0.000 1.386 97 H HN 0.335 nan 8.280 nan 0.000 0.516 98 R N -0.572 119.972 120.500 0.073 0.000 2.090 98 R HA 0.013 4.359 4.340 0.010 0.000 0.228 98 R C 0.671 177.023 176.300 0.088 0.000 1.110 98 R CA 0.753 56.822 56.100 -0.052 0.000 0.973 98 R CB 0.227 30.319 30.300 -0.347 0.000 0.869 98 R HN 0.084 nan 8.270 nan 0.000 0.440 99 C N 2.101 121.511 119.300 0.183 0.000 2.356 99 C HA 0.373 4.839 4.460 0.010 0.000 0.324 99 C C -1.380 173.674 174.990 0.107 0.000 1.167 99 C CA -2.718 56.408 59.018 0.180 0.000 1.420 99 C CB 1.358 29.262 27.740 0.273 0.000 2.036 99 C HN 0.275 nan 8.230 nan 0.000 0.435 100 P HA -0.128 nan 4.420 nan 0.000 0.206 100 P C 1.161 178.476 177.300 0.024 0.000 1.142 100 P CA 2.706 65.830 63.100 0.040 0.000 0.946 100 P CB 0.018 31.737 31.700 0.031 0.000 0.777 101 G N -1.894 106.916 108.800 0.018 0.000 3.189 101 G HA2 0.349 4.315 3.960 0.010 0.000 0.225 101 G HA3 0.349 4.315 3.960 0.010 0.000 0.225 101 G C 1.008 175.902 174.900 -0.010 0.000 1.159 101 G CA 0.602 45.702 45.100 0.001 0.000 0.763 101 G HN 0.571 nan 8.290 nan 0.000 0.549 102 A N -0.789 122.034 122.820 0.005 0.000 2.665 102 A HA 0.535 4.861 4.320 0.010 0.000 0.268 102 A C 1.920 179.505 177.584 0.002 0.000 1.044 102 A CA 0.930 52.953 52.037 -0.024 0.000 0.993 102 A CB -0.108 18.868 19.000 -0.040 0.000 1.229 102 A HN 0.283 nan 8.150 nan 0.000 0.576 103 G N 1.532 110.377 108.800 0.075 0.000 2.422 103 G HA2 -0.228 3.738 3.960 0.010 0.000 0.218 103 G HA3 -0.228 3.738 3.960 0.010 0.000 0.218 103 G C 1.153 176.073 174.900 0.034 0.000 1.146 103 G CA 1.561 46.768 45.100 0.179 0.000 0.769 103 G HN 0.625 nan 8.290 nan 0.000 0.547 104 D N 0.811 121.200 120.400 -0.019 0.000 2.178 104 D HA -0.096 4.550 4.640 0.010 0.000 0.202 104 D C 2.391 178.634 176.300 -0.095 0.000 0.974 104 D CA 1.033 54.993 54.000 -0.066 0.000 0.841 104 D CB -0.706 40.051 40.800 -0.072 0.000 0.953 104 D HN 0.273 nan 8.370 nan 0.000 0.478 105 V N 0.982 120.814 119.914 -0.136 0.000 2.283 105 V HA -0.169 3.957 4.120 0.010 0.000 0.243 105 V C 2.886 178.841 176.094 -0.233 0.000 1.039 105 V CA 1.089 63.259 62.300 -0.216 0.000 1.016 105 V CB -0.672 30.948 31.823 -0.339 0.000 0.650 105 V HN 0.173 nan 8.190 nan 0.000 0.449 106 L N -0.164 120.925 121.223 -0.224 0.000 2.013 106 L HA -0.272 4.074 4.340 0.010 0.000 0.212 106 L C 2.698 179.320 176.870 -0.414 0.000 1.073 106 L CA 2.263 56.979 54.840 -0.206 0.000 0.753 106 L CB -1.046 40.943 42.059 -0.116 0.000 0.890 106 L HN 0.508 nan 8.230 nan 0.000 0.432 107 H N 0.882 119.465 119.070 -0.812 0.000 2.290 107 H HA -0.169 4.393 4.556 0.010 0.000 0.298 107 H C 1.993 177.136 175.328 -0.309 0.000 1.087 107 H CA 2.164 57.733 56.048 -0.799 0.000 1.291 107 H CB 0.041 29.474 29.762 -0.548 0.000 1.369 107 H HN 0.338 nan 8.280 nan 0.000 0.492 108 N N 0.454 119.104 118.700 -0.083 0.000 2.166 108 N HA -0.123 4.623 4.740 0.010 0.000 0.186 108 N C 2.316 177.769 175.510 -0.095 0.000 1.019 108 N CA 1.118 54.134 53.050 -0.057 0.000 0.856 108 N CB -0.606 37.877 38.487 -0.008 0.000 0.993 108 N HN 0.169 nan 8.380 nan 0.000 0.426 109 V N 1.390 121.270 119.914 -0.057 0.000 2.255 109 V HA -0.200 3.926 4.120 0.010 0.000 0.247 109 V C 2.381 178.509 176.094 0.056 0.000 1.051 109 V CA 1.275 63.621 62.300 0.077 0.000 1.018 109 V CB -0.639 31.328 31.823 0.239 0.000 0.641 109 V HN 0.203 nan 8.190 nan 0.000 0.445 110 L N 0.015 121.239 121.223 0.002 0.000 2.012 110 L HA -0.205 4.141 4.340 0.010 0.000 0.210 110 L C 2.506 179.227 176.870 -0.248 0.000 1.073 110 L CA 1.976 56.722 54.840 -0.157 0.000 0.748 110 L CB -0.864 41.095 42.059 -0.167 0.000 0.891 110 L HN 0.292 nan 8.230 nan 0.000 0.431 111 Q N -1.213 118.405 119.800 -0.302 0.000 2.170 111 Q HA -0.224 4.122 4.340 0.010 0.000 0.203 111 Q C 2.238 178.126 176.000 -0.186 0.000 0.976 111 Q CA 1.849 57.489 55.803 -0.271 0.000 0.858 111 Q CB -0.543 28.013 28.738 -0.304 0.000 0.907 111 Q HN 0.521 nan 8.270 nan 0.000 0.433 112 M N -0.105 119.416 119.600 -0.131 0.000 2.229 112 M HA -0.075 4.411 4.480 0.010 0.000 0.264 112 M C 1.512 177.744 176.300 -0.113 0.000 1.063 112 M CA 0.987 56.233 55.300 -0.089 0.000 1.114 112 M CB -0.207 32.376 32.600 -0.028 0.000 1.387 112 M HN 0.092 nan 8.290 nan 0.000 0.420 113 L N -0.399 120.749 121.223 -0.125 0.000 2.093 113 L HA -0.091 4.255 4.340 0.010 0.000 0.208 113 L C 2.210 178.928 176.870 -0.253 0.000 1.085 113 L CA 1.596 56.348 54.840 -0.147 0.000 0.755 113 L CB -0.888 41.083 42.059 -0.146 0.000 0.904 113 L HN 0.307 nan 8.230 nan 0.000 0.435 114 I N -1.088 119.288 120.570 -0.323 0.000 2.179 114 I HA -0.306 3.870 4.170 0.010 0.000 0.242 114 I C 2.266 177.982 176.117 -0.668 0.000 1.088 114 I CA 0.869 61.917 61.300 -0.420 0.000 1.357 114 I CB -0.306 37.493 38.000 -0.336 0.000 1.051 114 I HN 0.160 nan 8.210 nan 0.000 0.409 115 I N 0.853 121.127 120.570 -0.494 0.000 2.208 115 I HA -0.288 3.888 4.170 0.010 0.000 0.245 115 I C 2.421 178.339 176.117 -0.333 0.000 1.097 115 I CA 1.772 62.801 61.300 -0.451 0.000 1.363 115 I CB -1.232 36.663 38.000 -0.175 0.000 1.051 115 I HN 0.335 nan 8.210 nan 0.000 0.413 116 E N 0.582 120.649 120.200 -0.220 0.000 2.204 116 E HA -0.158 4.198 4.350 0.010 0.000 0.194 116 E C 2.191 178.730 176.600 -0.102 0.000 0.989 116 E CA 1.422 57.753 56.400 -0.116 0.000 0.824 116 E CB 0.024 29.682 29.700 -0.071 0.000 0.756 116 E HN 0.549 nan 8.360 nan 0.000 0.477 117 S N -0.674 114.923 115.700 -0.171 0.000 2.481 117 S HA -0.129 4.347 4.470 0.010 0.000 0.231 117 S C 1.484 176.112 174.600 0.046 0.000 0.996 117 S CA 0.716 58.870 58.200 -0.075 0.000 0.942 117 S CB -0.419 62.718 63.200 -0.104 0.000 0.768 117 S HN 0.429 nan 8.310 nan 0.000 0.520 118 H N 1.815 120.860 119.070 -0.042 0.000 2.428 118 H HA 0.048 4.604 4.556 -0.000 0.000 0.296 118 H C 2.198 177.513 175.328 -0.023 0.000 1.062 118 H CA 0.944 56.972 56.048 -0.034 0.000 1.350 118 H CB -0.025 29.716 29.762 -0.034 0.000 1.403 118 H HN 0.649 nan 8.280 nan 0.000 0.533 119 S N 0.804 116.562 115.700 0.096 0.000 2.727 119 S HA 0.033 4.509 4.470 0.010 0.000 0.226 119 S C 0.666 175.287 174.600 0.035 0.000 0.963 119 S CA -0.062 58.167 58.200 0.049 0.000 0.950 119 S CB -0.220 62.996 63.200 0.026 0.000 0.779 119 S HN 0.322 nan 8.310 nan 0.000 0.532 120 R N 0.000 120.526 120.500 0.044 0.000 2.786 120 R HA 0.000 4.346 4.340 0.010 0.000 0.208 120 R CA 0.000 56.118 56.100 0.030 0.000 0.921 120 R CB 0.000 30.313 30.300 0.022 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535