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 1lrr_1_A DATA FIRST_RESID 64 DATA SEQUENCE TIKDKVRAMR ELLLSDEYAE QKRAVNRFML LLSTLYSLDA QAFAEATESL DATA SEQUENCE HGRTRVYFAA DEQTLLKNGN QTKPKHVPGT PYWVITNTNT GRKCSMIEHI DATA SEQUENCE MQSMQFPAEL IEKVCGTI 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 64 T HA 0.000 nan 4.350 nan 0.000 0.228 64 T C 0.000 174.663 174.700 -0.062 0.000 1.109 64 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 64 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 65 I N 0.596 121.120 120.570 -0.077 0.000 2.867 65 I HA 0.167 4.337 4.170 -0.000 0.000 0.265 65 I C 2.306 178.385 176.117 -0.063 0.000 1.162 65 I CA 0.793 62.019 61.300 -0.124 0.000 1.471 65 I CB 0.101 38.017 38.000 -0.141 0.000 1.123 65 I HN 0.052 nan 8.210 nan 0.000 0.440 66 K N 0.689 121.069 120.400 -0.033 0.000 2.147 66 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 66 K C 1.387 177.994 176.600 0.010 0.000 1.049 66 K CA 1.324 57.608 56.287 -0.006 0.000 0.936 66 K CB 0.085 32.581 32.500 -0.007 0.000 0.722 66 K HN 0.279 nan 8.250 nan 0.000 0.446 67 D N 0.247 120.649 120.400 0.003 0.000 2.162 67 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 67 D C 1.574 177.902 176.300 0.046 0.000 0.967 67 D CA 1.001 55.011 54.000 0.018 0.000 0.840 67 D CB 0.148 40.953 40.800 0.008 0.000 0.972 67 D HN 0.153 nan 8.370 nan 0.000 0.482 68 K N 0.521 120.949 120.400 0.047 0.000 2.097 68 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 68 K C 2.163 178.931 176.600 0.280 0.000 1.050 68 K CA 0.397 56.772 56.287 0.145 0.000 0.938 68 K CB 0.079 32.595 32.500 0.026 0.000 0.718 68 K HN -0.057 nan 8.250 nan 0.000 0.442 69 V N 1.341 121.378 119.914 0.205 0.000 2.358 69 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 69 V C 2.414 178.570 176.094 0.103 0.000 1.047 69 V CA 1.555 63.979 62.300 0.207 0.000 1.035 69 V CB -0.403 31.501 31.823 0.134 0.000 0.658 69 V HN 0.301 nan 8.190 nan 0.000 0.452 70 R N -0.004 120.537 120.500 0.068 0.000 2.083 70 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 70 R C 2.346 178.662 176.300 0.027 0.000 1.137 70 R CA 1.813 57.934 56.100 0.035 0.000 0.951 70 R CB -0.515 29.801 30.300 0.026 0.000 0.851 70 R HN 0.495 nan 8.270 nan 0.000 0.434 71 A N 1.071 123.917 122.820 0.043 0.000 1.873 71 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 71 A C 2.198 179.777 177.584 -0.009 0.000 1.193 71 A CA 1.815 53.868 52.037 0.026 0.000 0.629 71 A CB -0.475 18.556 19.000 0.051 0.000 0.826 71 A HN 0.290 nan 8.150 nan 0.000 0.447 72 M N -0.844 118.752 119.600 -0.008 0.000 2.159 72 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 72 M C 2.190 178.418 176.300 -0.120 0.000 1.063 72 M CA 1.425 56.663 55.300 -0.102 0.000 1.110 72 M CB -1.213 31.287 32.600 -0.166 0.000 1.374 72 M HN 0.421 nan 8.290 nan 0.000 0.411 73 R N 0.100 120.563 120.500 -0.061 0.000 2.075 73 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 73 R C 2.120 178.380 176.300 -0.066 0.000 1.126 73 R CA 1.186 57.250 56.100 -0.060 0.000 0.963 73 R CB -0.175 30.113 30.300 -0.021 0.000 0.858 73 R HN 0.537 nan 8.270 nan 0.000 0.435 74 E N 0.596 120.767 120.200 -0.048 0.000 2.072 74 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 74 E C 1.996 178.555 176.600 -0.067 0.000 0.985 74 E CA 0.851 57.227 56.400 -0.040 0.000 0.801 74 E CB -0.150 29.538 29.700 -0.020 0.000 0.750 74 E HN 0.100 nan 8.360 nan 0.000 0.452 75 L N 1.403 122.561 121.223 -0.109 0.000 2.013 75 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 75 L C 2.143 178.836 176.870 -0.295 0.000 1.073 75 L CA 1.606 56.343 54.840 -0.171 0.000 0.753 75 L CB -0.440 41.483 42.059 -0.225 0.000 0.890 75 L HN 0.114 nan 8.230 nan 0.000 0.432 76 L N -1.331 119.675 121.223 -0.362 0.000 2.353 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 76 L C 2.161 178.984 176.870 -0.079 0.000 1.133 76 L CA 0.861 55.478 54.840 -0.372 0.000 0.798 76 L CB -0.435 41.477 42.059 -0.246 0.000 0.922 76 L HN 0.359 nan 8.230 nan 0.000 0.445 77 L N -1.335 119.860 121.223 -0.047 0.000 2.463 77 L HA 0.089 4.429 4.340 -0.000 0.000 0.219 77 L C 1.586 178.480 176.870 0.039 0.000 1.088 77 L CA -0.236 54.611 54.840 0.011 0.000 0.849 77 L CB -0.049 42.008 42.059 -0.002 0.000 1.012 77 L HN 0.222 nan 8.230 nan 0.000 0.468 78 S N -0.444 115.277 115.700 0.036 0.000 2.560 78 S HA -0.078 4.392 4.470 -0.000 0.000 0.276 78 S C 0.738 175.390 174.600 0.086 0.000 1.350 78 S CA -0.316 57.917 58.200 0.055 0.000 1.024 78 S CB 0.767 63.998 63.200 0.052 0.000 0.864 78 S HN 0.125 nan 8.310 nan 0.000 0.536 79 D N 0.736 121.171 120.400 0.059 0.000 2.123 79 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 79 D C 1.842 178.174 176.300 0.055 0.000 0.976 79 D CA 1.426 55.455 54.000 0.049 0.000 0.831 79 D CB -0.452 40.365 40.800 0.028 0.000 0.974 79 D HN 0.899 nan 8.370 nan 0.000 0.469 80 E N -0.316 119.920 120.200 0.059 0.000 2.085 80 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 80 E C 2.033 178.680 176.600 0.079 0.000 0.994 80 E CA 0.827 57.259 56.400 0.053 0.000 0.801 80 E CB -0.126 29.604 29.700 0.050 0.000 0.743 80 E HN 0.244 nan 8.360 nan 0.000 0.453 81 Y N 0.745 121.039 120.300 -0.010 0.000 2.114 81 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 81 Y C 2.216 178.113 175.900 -0.005 0.000 1.143 81 Y CA 1.790 59.885 58.100 -0.008 0.000 1.135 81 Y CB -0.784 37.671 38.460 -0.008 0.000 0.980 81 Y HN 0.149 nan 8.280 nan 0.000 0.499 82 A N 0.264 123.119 122.820 0.059 0.000 1.948 82 A HA -0.272 4.047 4.320 -0.000 0.000 0.220 82 A C 2.056 179.597 177.584 -0.072 0.000 1.177 82 A CA 2.123 54.148 52.037 -0.020 0.000 0.636 82 A CB -0.808 18.212 19.000 0.033 0.000 0.815 82 A HN 0.674 nan 8.150 nan 0.000 0.449 83 E N 0.078 120.250 120.200 -0.047 0.000 2.204 83 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 83 E C 0.097 176.648 176.600 -0.081 0.000 0.990 83 E CA 0.374 56.744 56.400 -0.049 0.000 0.821 83 E CB -0.115 29.570 29.700 -0.025 0.000 0.750 83 E HN 0.589 nan 8.360 nan 0.000 0.477 84 Q N 1.170 120.888 119.800 -0.136 0.000 2.274 84 Q HA -0.019 4.321 4.340 -0.000 0.000 0.280 84 Q C 0.537 176.455 176.000 -0.137 0.000 1.047 84 Q CA 0.688 56.400 55.803 -0.150 0.000 0.907 84 Q CB 0.870 29.465 28.738 -0.240 0.000 1.171 84 Q HN 0.122 nan 8.270 nan 0.000 0.381 85 K N 1.837 122.184 120.400 -0.089 0.000 2.021 85 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 85 K C 0.552 177.111 176.600 -0.068 0.000 1.047 85 K CA 0.976 57.221 56.287 -0.070 0.000 0.943 85 K CB 0.339 32.811 32.500 -0.047 0.000 0.725 85 K HN 0.378 nan 8.250 nan 0.000 0.439 86 R N -0.785 119.679 120.500 -0.060 0.000 2.856 86 R HA 0.386 4.726 4.340 -0.000 0.000 0.258 86 R C 0.908 177.180 176.300 -0.047 0.000 1.066 86 R CA -0.034 56.036 56.100 -0.049 0.000 1.045 86 R CB 0.710 30.991 30.300 -0.033 0.000 1.178 86 R HN 0.074 nan 8.270 nan 0.000 0.499 87 A N 0.690 123.489 122.820 -0.035 0.000 1.873 87 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 87 A C 1.966 179.569 177.584 0.031 0.000 1.193 87 A CA 2.238 54.264 52.037 -0.018 0.000 0.629 87 A CB -0.812 18.166 19.000 -0.036 0.000 0.826 87 A HN 0.432 nan 8.150 nan 0.000 0.447 88 V N 0.776 120.705 119.914 0.025 0.000 2.392 88 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 88 V C 1.986 178.151 176.094 0.117 0.000 1.059 88 V CA 2.893 65.251 62.300 0.097 0.000 1.051 88 V CB -1.029 30.824 31.823 0.049 0.000 0.658 88 V HN 0.753 nan 8.190 nan 0.000 0.455 89 N N -0.278 118.442 118.700 0.034 0.000 2.142 89 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 89 N C 2.001 177.510 175.510 -0.001 0.000 1.023 89 N CA 1.548 54.596 53.050 -0.002 0.000 0.852 89 N CB -0.259 38.202 38.487 -0.044 0.000 0.998 89 N HN 0.448 nan 8.380 nan 0.000 0.424 90 R N -0.256 120.235 120.500 -0.015 0.000 2.075 90 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 90 R C 1.772 178.180 176.300 0.180 0.000 1.126 90 R CA 0.867 56.961 56.100 -0.010 0.000 0.963 90 R CB -0.403 29.832 30.300 -0.108 0.000 0.858 90 R HN 0.208 nan 8.270 nan 0.000 0.435 91 F N 1.664 121.627 119.950 0.022 0.000 2.065 91 F HA -0.266 4.260 4.527 -0.000 0.000 0.298 91 F C 2.122 177.951 175.800 0.048 0.000 1.112 91 F CA 1.580 59.605 58.000 0.041 0.000 1.212 91 F CB -0.176 38.829 39.000 0.008 0.000 0.975 91 F HN -0.106 nan 8.300 nan 0.000 0.476 92 M N -0.406 119.150 119.600 -0.072 0.000 2.108 92 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 92 M C 2.290 178.507 176.300 -0.138 0.000 1.066 92 M CA 1.360 56.544 55.300 -0.193 0.000 1.107 92 M CB -1.681 30.855 32.600 -0.105 0.000 1.356 92 M HN 0.356 nan 8.290 nan 0.000 0.406 93 L N 0.343 121.546 121.223 -0.035 0.000 2.201 93 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 93 L C 2.067 178.951 176.870 0.024 0.000 1.105 93 L CA 1.361 56.207 54.840 0.010 0.000 0.775 93 L CB -0.648 41.468 42.059 0.095 0.000 0.913 93 L HN 0.196 nan 8.230 nan 0.000 0.440 94 L N -1.560 119.687 121.223 0.039 0.000 2.027 94 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 94 L C 2.449 179.305 176.870 -0.024 0.000 1.074 94 L CA 1.216 56.069 54.840 0.023 0.000 0.745 94 L CB -0.481 41.625 42.059 0.078 0.000 0.898 94 L HN 0.267 nan 8.230 nan 0.000 0.433 95 L N -0.974 120.191 121.223 -0.097 0.000 1.970 95 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 95 L C 2.745 179.558 176.870 -0.094 0.000 1.071 95 L CA 1.405 56.241 54.840 -0.007 0.000 0.751 95 L CB -0.721 41.286 42.059 -0.087 0.000 0.889 95 L HN 0.175 nan 8.230 nan 0.000 0.432 96 S N -0.688 114.916 115.700 -0.159 0.000 2.374 96 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 96 S C 1.982 176.510 174.600 -0.120 0.000 1.037 96 S CA 1.977 60.058 58.200 -0.199 0.000 1.024 96 S CB -0.431 62.662 63.200 -0.179 0.000 0.861 96 S HN 0.502 nan 8.310 nan 0.000 0.456 97 T N 2.738 117.257 114.554 -0.059 0.000 2.737 97 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 97 T C 1.799 176.515 174.700 0.027 0.000 1.038 97 T CA 0.914 63.004 62.100 -0.018 0.000 1.144 97 T CB -0.476 68.379 68.868 -0.023 0.000 0.866 97 T HN 0.232 nan 8.240 nan 0.000 0.434 98 L N -0.243 121.010 121.223 0.050 0.000 1.990 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 98 L C 2.402 179.371 176.870 0.165 0.000 1.072 98 L CA 1.812 56.753 54.840 0.167 0.000 0.755 98 L CB -0.664 41.578 42.059 0.306 0.000 0.889 98 L HN 0.242 nan 8.230 nan 0.000 0.432 99 Y N 1.375 121.505 120.300 -0.283 0.000 2.014 99 Y HA -0.411 4.139 4.550 -0.000 0.000 0.270 99 Y C 3.035 178.850 175.900 -0.143 0.000 1.145 99 Y CA 1.823 59.647 58.100 -0.460 0.000 1.106 99 Y CB -0.914 37.069 38.460 -0.796 0.000 0.968 99 Y HN 0.329 nan 8.280 nan 0.000 0.484 100 S N 0.046 115.960 115.700 0.356 0.000 2.444 100 S HA -0.266 4.204 4.470 -0.000 0.000 0.244 100 S C 1.964 176.642 174.600 0.130 0.000 1.025 100 S CA 1.853 60.204 58.200 0.251 0.000 0.995 100 S CB -1.159 62.102 63.200 0.102 0.000 0.781 100 S HN 0.561 nan 8.310 nan 0.000 0.496 101 L N 0.262 121.550 121.223 0.108 0.000 2.131 101 L HA 0.215 4.555 4.340 -0.000 0.000 0.206 101 L C 0.604 177.502 176.870 0.048 0.000 1.087 101 L CA 0.934 55.829 54.840 0.092 0.000 0.767 101 L CB -0.139 42.014 42.059 0.157 0.000 0.917 101 L HN 0.359 nan 8.230 nan 0.000 0.441 102 D N -1.374 119.036 120.400 0.017 0.000 2.296 102 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 102 D C 0.425 176.644 176.300 -0.134 0.000 1.324 102 D CA 0.234 54.213 54.000 -0.036 0.000 0.940 102 D CB 1.319 42.112 40.800 -0.012 0.000 1.492 102 D HN -0.004 nan 8.370 nan 0.000 0.531 103 A N 2.902 125.546 122.820 -0.294 0.000 1.883 103 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 103 A C 1.879 179.317 177.584 -0.243 0.000 1.186 103 A CA 1.973 53.626 52.037 -0.640 0.000 0.624 103 A CB -0.248 18.395 19.000 -0.594 0.000 0.822 103 A HN 0.519 nan 8.150 nan 0.000 0.444 104 Q N -0.167 119.568 119.800 -0.107 0.000 1.975 104 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 104 Q C 2.172 178.168 176.000 -0.008 0.000 0.990 104 Q CA 2.674 58.461 55.803 -0.027 0.000 0.845 104 Q CB -0.801 27.924 28.738 -0.021 0.000 0.913 104 Q HN 0.557 nan 8.270 nan 0.000 0.420 105 A N -0.460 122.349 122.820 -0.018 0.000 1.917 105 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 105 A C 2.079 179.650 177.584 -0.022 0.000 1.182 105 A CA 1.696 53.722 52.037 -0.018 0.000 0.633 105 A CB -1.116 17.871 19.000 -0.022 0.000 0.819 105 A HN 0.583 nan 8.150 nan 0.000 0.448 106 F N 0.692 120.553 119.950 -0.149 0.000 2.234 106 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 106 F C 2.445 178.091 175.800 -0.256 0.000 1.087 106 F CA 0.869 58.742 58.000 -0.212 0.000 1.340 106 F CB -0.298 38.542 39.000 -0.266 0.000 1.031 106 F HN 0.258 nan 8.300 nan 0.000 0.500 107 A N 0.293 123.150 122.820 0.061 0.000 1.855 107 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 107 A C 2.122 179.705 177.584 -0.002 0.000 1.191 107 A CA 1.768 53.880 52.037 0.125 0.000 0.613 107 A CB -0.815 18.309 19.000 0.207 0.000 0.829 107 A HN 0.523 nan 8.150 nan 0.000 0.442 108 E N -0.008 120.179 120.200 -0.022 0.000 2.007 108 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 108 E C 2.319 178.874 176.600 -0.076 0.000 0.999 108 E CA 0.967 57.350 56.400 -0.027 0.000 0.811 108 E CB -0.475 29.212 29.700 -0.021 0.000 0.762 108 E HN 0.543 nan 8.360 nan 0.000 0.450 109 A N 1.026 123.770 122.820 -0.127 0.000 2.009 109 A HA -0.278 4.041 4.320 -0.000 0.000 0.222 109 A C 2.359 179.804 177.584 -0.231 0.000 1.175 109 A CA 2.315 54.276 52.037 -0.127 0.000 0.651 109 A CB -1.084 17.794 19.000 -0.204 0.000 0.815 109 A HN 0.238 nan 8.150 nan 0.000 0.459 110 T N -0.814 113.487 114.554 -0.421 0.000 2.942 110 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 110 T C 1.711 176.300 174.700 -0.185 0.000 1.062 110 T CA 1.337 63.122 62.100 -0.526 0.000 1.139 110 T CB -0.156 68.274 68.868 -0.731 0.000 0.883 110 T HN 0.712 nan 8.240 nan 0.000 0.468 111 E N 1.391 121.561 120.200 -0.049 0.000 2.051 111 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 111 E C 2.309 178.952 176.600 0.071 0.000 0.991 111 E CA 1.536 57.968 56.400 0.054 0.000 0.799 111 E CB -0.085 29.655 29.700 0.066 0.000 0.748 111 E HN 0.482 nan 8.360 nan 0.000 0.449 112 S N 0.455 116.181 115.700 0.044 0.000 2.555 112 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 112 S C 0.861 175.365 174.600 -0.161 0.000 0.978 112 S CA 0.186 58.423 58.200 0.062 0.000 0.934 112 S CB 0.023 63.325 63.200 0.169 0.000 0.766 112 S HN 0.097 nan 8.310 nan 0.000 0.533 113 L N 3.351 124.386 121.223 -0.313 0.000 2.272 113 L HA 0.470 4.809 4.340 -0.000 0.000 0.284 113 L C -0.507 176.251 176.870 -0.186 0.000 1.045 113 L CA -0.545 53.994 54.840 -0.502 0.000 0.842 113 L CB 0.333 42.038 42.059 -0.589 0.000 1.224 113 L HN 0.503 nan 8.230 nan 0.000 0.430 114 H N 1.605 120.512 119.070 -0.272 0.000 2.990 114 H HA 0.785 5.341 4.556 -0.000 0.000 0.336 114 H C -0.396 174.379 175.328 -0.921 0.000 1.306 114 H CA -0.508 55.200 56.048 -0.566 0.000 1.118 114 H CB 0.937 30.548 29.762 -0.253 0.000 1.856 114 H HN 0.351 nan 8.280 nan 0.000 0.538 115 G N -0.498 107.756 108.800 -0.909 0.000 2.671 115 G HA2 0.286 4.245 3.960 -0.000 0.000 0.275 115 G HA3 0.286 4.245 3.960 -0.000 0.000 0.275 115 G C 0.403 175.279 174.900 -0.039 0.000 1.368 115 G CA -0.803 44.003 45.100 -0.489 0.000 1.044 115 G HN 0.726 nan 8.290 nan 0.000 0.543 116 R N -1.642 118.860 120.500 0.004 0.000 2.057 116 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 116 R C 2.289 178.582 176.300 -0.011 0.000 1.136 116 R CA 2.133 58.242 56.100 0.016 0.000 0.952 116 R CB -0.265 30.052 30.300 0.029 0.000 0.848 116 R HN 0.577 nan 8.270 nan 0.000 0.430 117 T N -2.689 111.871 114.554 0.009 0.000 3.040 117 T HA 0.337 4.687 4.350 -0.000 0.000 0.266 117 T C 0.387 175.104 174.700 0.030 0.000 1.005 117 T CA -0.546 61.560 62.100 0.011 0.000 0.906 117 T CB 0.324 69.207 68.868 0.024 0.000 1.082 117 T HN 0.020 nan 8.240 nan 0.000 0.531 118 R N 0.914 121.445 120.500 0.051 0.000 2.562 118 R HA 0.689 5.029 4.340 -0.000 0.000 0.298 118 R C -0.960 175.397 176.300 0.095 0.000 0.961 118 R CA -0.758 55.414 56.100 0.120 0.000 0.881 118 R CB 2.426 32.887 30.300 0.269 0.000 1.159 118 R HN 0.078 nan 8.270 nan 0.000 0.450 119 V N 3.158 123.153 119.914 0.135 0.000 2.881 119 V HA 0.040 4.160 4.120 -0.000 0.000 0.303 119 V C 0.270 176.587 176.094 0.373 0.000 1.070 119 V CA 0.106 62.501 62.300 0.159 0.000 1.074 119 V CB 0.702 32.612 31.823 0.144 0.000 1.012 119 V HN 0.733 nan 8.190 nan 0.000 0.482 120 Y N 0.974 121.382 120.300 0.180 0.000 2.558 120 Y HA 0.445 4.995 4.550 -0.000 0.000 0.273 120 Y C 0.366 176.261 175.900 -0.009 0.000 1.100 120 Y CA -0.536 57.638 58.100 0.123 0.000 1.276 120 Y CB 0.287 38.897 38.460 0.251 0.000 1.196 120 Y HN 0.450 nan 8.280 nan 0.000 0.527 121 F N -0.571 119.567 119.950 0.313 0.000 2.569 121 F HA 0.698 5.225 4.527 -0.000 0.000 0.312 121 F C -0.177 175.819 175.800 0.327 0.000 1.109 121 F CA -1.239 56.947 58.000 0.310 0.000 0.919 121 F CB 1.912 41.056 39.000 0.240 0.000 1.211 121 F HN -0.219 nan 8.300 nan 0.000 0.446 122 A N 0.912 124.059 122.820 0.546 0.000 2.610 122 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 122 A C -0.411 177.407 177.584 0.390 0.000 1.086 122 A CA -0.174 52.096 52.037 0.389 0.000 0.677 122 A CB 1.012 20.142 19.000 0.215 0.000 1.278 122 A HN 1.039 nan 8.150 nan 0.000 0.414 123 A N 0.003 122.943 122.820 0.200 0.000 2.238 123 A HA 0.466 4.785 4.320 -0.000 0.000 0.208 123 A C 0.081 177.718 177.584 0.089 0.000 1.177 123 A CA 1.368 53.482 52.037 0.127 0.000 0.804 123 A CB -0.803 18.199 19.000 0.002 0.000 0.823 123 A HN 1.152 nan 8.150 nan 0.000 0.482 124 D N -3.351 116.995 120.400 -0.090 0.000 2.937 124 D HA 0.161 4.801 4.640 -0.000 0.000 0.215 124 D C 0.216 176.072 176.300 -0.740 0.000 1.274 124 D CA -0.349 53.355 54.000 -0.494 0.000 0.869 124 D CB 0.329 40.967 40.800 -0.270 0.000 1.675 124 D HN 0.048 nan 8.370 nan 0.000 0.538 125 E N 0.924 120.187 120.200 -1.560 0.000 2.208 125 E HA -0.427 3.923 4.350 -0.000 0.000 0.202 125 E C 1.413 177.747 176.600 -0.443 0.000 1.014 125 E CA 1.676 57.406 56.400 -1.117 0.000 0.819 125 E CB 0.211 29.021 29.700 -1.484 0.000 0.735 125 E HN 0.499 nan 8.360 nan 0.000 0.469 126 Q N 0.230 119.801 119.800 -0.382 0.000 2.030 126 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 126 Q C 2.069 177.999 176.000 -0.117 0.000 0.986 126 Q CA 2.813 58.497 55.803 -0.198 0.000 0.843 126 Q CB -0.663 27.976 28.738 -0.165 0.000 0.904 126 Q HN 0.309 nan 8.270 nan 0.000 0.420 127 T N 0.924 115.417 114.554 -0.102 0.000 2.720 127 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 127 T C 1.746 176.445 174.700 -0.001 0.000 1.037 127 T CA 1.473 63.554 62.100 -0.032 0.000 1.144 127 T CB -0.300 68.569 68.868 0.002 0.000 0.864 127 T HN 0.214 nan 8.240 nan 0.000 0.444 128 L N 0.222 121.446 121.223 0.002 0.000 2.027 128 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 128 L C 2.443 179.333 176.870 0.032 0.000 1.074 128 L CA 1.143 56.013 54.840 0.049 0.000 0.745 128 L CB -0.565 41.545 42.059 0.085 0.000 0.898 128 L HN 0.235 nan 8.230 nan 0.000 0.433 129 L N -0.034 121.187 121.223 -0.003 0.000 2.275 129 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 129 L C 2.438 179.308 176.870 0.000 0.000 1.119 129 L CA 0.907 55.746 54.840 -0.000 0.000 0.790 129 L CB -0.308 41.736 42.059 -0.025 0.000 0.919 129 L HN 0.222 nan 8.230 nan 0.000 0.443 130 K N -0.515 119.882 120.400 -0.006 0.000 2.361 130 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 130 K C 1.592 178.196 176.600 0.007 0.000 1.039 130 K CA 0.757 57.042 56.287 -0.004 0.000 1.001 130 K CB 0.214 32.705 32.500 -0.015 0.000 0.795 130 K HN 0.200 nan 8.250 nan 0.000 0.495 131 N N -0.371 118.341 118.700 0.019 0.000 2.454 131 N HA 0.089 4.828 4.740 -0.000 0.000 0.177 131 N C 0.385 175.914 175.510 0.032 0.000 1.049 131 N CA 0.721 53.785 53.050 0.023 0.000 0.887 131 N CB 0.822 39.326 38.487 0.028 0.000 1.095 131 N HN 0.211 nan 8.380 nan 0.000 0.446 132 G N 0.000 108.827 108.800 0.045 0.000 2.454 132 G HA2 0.287 4.246 3.960 -0.000 0.000 0.329 132 G HA3 0.287 4.246 3.960 -0.000 0.000 0.329 132 G C 0.541 175.464 174.900 0.038 0.000 1.177 132 G CA -0.404 44.727 45.100 0.051 0.000 0.951 132 G HN -0.088 nan 8.290 nan 0.000 0.485 133 N N -0.161 118.559 118.700 0.034 0.000 2.046 133 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 133 N C 0.888 176.414 175.510 0.026 0.000 1.085 133 N CA 1.196 54.261 53.050 0.025 0.000 0.876 133 N CB -0.242 38.258 38.487 0.022 0.000 1.052 133 N HN 0.663 nan 8.380 nan 0.000 0.432 134 Q N 0.414 120.230 119.800 0.026 0.000 2.325 134 Q HA 0.367 4.707 4.340 -0.000 0.000 0.262 134 Q C -0.238 175.780 176.000 0.029 0.000 0.968 134 Q CA -0.246 55.572 55.803 0.025 0.000 0.877 134 Q CB 1.461 30.210 28.738 0.019 0.000 1.253 134 Q HN 0.347 nan 8.270 nan 0.000 0.448 135 T N -1.118 113.458 114.554 0.036 0.000 3.004 135 T HA 0.228 4.578 4.350 -0.000 0.000 0.266 135 T C -0.172 174.549 174.700 0.035 0.000 0.986 135 T CA -0.472 61.649 62.100 0.035 0.000 0.902 135 T CB 0.054 68.954 68.868 0.053 0.000 1.118 135 T HN 0.547 nan 8.240 nan 0.000 0.522 136 K N 1.598 122.026 120.400 0.046 0.000 3.278 136 K HA -0.088 4.231 4.320 -0.000 0.000 0.270 136 K C -2.594 174.058 176.600 0.087 0.000 0.955 136 K CA 0.235 56.556 56.287 0.057 0.000 0.723 136 K CB -1.874 30.645 32.500 0.033 0.000 1.382 136 K HN 0.424 nan 8.250 nan 0.000 0.461 137 P HA 0.065 nan 4.420 nan 0.000 0.269 137 P C -0.214 177.238 177.300 0.253 0.000 1.211 137 P CA 0.481 63.719 63.100 0.229 0.000 0.781 137 P CB 0.616 32.510 31.700 0.324 0.000 0.877 138 K N 0.550 121.057 120.400 0.179 0.000 2.565 138 K HA 0.200 4.520 4.320 -0.000 0.000 0.251 138 K C -0.385 175.972 176.600 -0.405 0.000 0.956 138 K CA -0.604 55.647 56.287 -0.060 0.000 0.809 138 K CB 1.675 34.143 32.500 -0.054 0.000 1.267 138 K HN 0.626 nan 8.250 nan 0.000 0.438 139 H N 2.188 120.616 119.070 -1.071 0.000 2.871 139 H HA 0.117 4.673 4.556 -0.000 0.000 0.355 139 H C -0.906 174.050 175.328 -0.619 0.000 1.092 139 H CA 0.242 55.436 56.048 -1.424 0.000 1.420 139 H CB 0.880 29.797 29.762 -1.409 0.000 1.400 139 H HN 0.162 nan 8.280 nan 0.000 0.604 140 V N 7.470 126.655 119.914 -1.215 0.000 2.333 140 V HA 0.162 4.282 4.120 -0.000 0.000 0.274 140 V C -2.010 173.555 176.094 -0.883 0.000 1.028 140 V CA -1.696 60.161 62.300 -0.739 0.000 0.851 140 V CB 0.920 32.506 31.823 -0.396 0.000 1.000 140 V HN 0.776 nan 8.190 nan 0.000 0.456 141 P HA 0.018 nan 4.420 nan 0.000 0.264 141 P C 0.968 178.108 177.300 -0.267 0.000 1.173 141 P CA 1.340 64.287 63.100 -0.254 0.000 0.761 141 P CB 0.365 31.970 31.700 -0.158 0.000 0.794 142 G N 1.181 109.890 108.800 -0.151 0.000 2.305 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.287 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.287 142 G C 0.015 174.644 174.900 -0.452 0.000 1.036 142 G CA 0.424 45.391 45.100 -0.223 0.000 0.887 142 G HN 0.703 nan 8.290 nan 0.000 0.505 143 T N -0.541 113.798 114.554 -0.359 0.000 2.932 143 T HA 0.566 4.916 4.350 -0.000 0.000 0.318 143 T C -2.113 172.583 174.700 -0.007 0.000 1.265 143 T CA -0.287 61.536 62.100 -0.462 0.000 1.036 143 T CB 2.893 71.459 68.868 -0.502 0.000 1.209 143 T HN -0.099 nan 8.240 nan 0.000 0.484 144 P HA 0.142 nan 4.420 nan 0.000 0.253 144 P C -0.610 176.743 177.300 0.090 0.000 1.260 144 P CA 0.209 63.364 63.100 0.091 0.000 0.800 144 P CB 0.006 31.695 31.700 -0.018 0.000 1.162 145 Y N -1.170 119.283 120.300 0.254 0.000 2.534 145 Y HA 0.519 5.069 4.550 -0.000 0.000 0.329 145 Y C 0.227 176.269 175.900 0.238 0.000 1.154 145 Y CA -0.595 57.727 58.100 0.369 0.000 1.192 145 Y CB 0.814 39.551 38.460 0.461 0.000 1.275 145 Y HN -0.163 nan 8.280 nan 0.000 0.491 146 W N 0.514 122.026 121.300 0.352 0.000 2.936 146 W HA 0.704 5.363 4.660 -0.000 0.000 0.338 146 W C -1.271 175.260 176.519 0.020 0.000 1.121 146 W CA -0.934 56.506 57.345 0.159 0.000 1.209 146 W CB 1.740 31.287 29.460 0.146 0.000 1.420 146 W HN 0.299 nan 8.180 nan 0.000 0.516 147 V N 5.098 125.020 119.914 0.014 0.000 2.925 147 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 147 V C -0.408 175.602 176.094 -0.139 0.000 1.104 147 V CA -1.394 60.682 62.300 -0.374 0.000 0.954 147 V CB 1.671 33.046 31.823 -0.746 0.000 1.022 147 V HN 0.481 nan 8.190 nan 0.000 0.427 148 I N 2.871 123.337 120.570 -0.172 0.000 2.575 148 I HA 0.434 4.604 4.170 -0.000 0.000 0.285 148 I C 0.493 176.573 176.117 -0.063 0.000 1.085 148 I CA 0.434 61.696 61.300 -0.064 0.000 1.403 148 I CB 1.485 39.450 38.000 -0.058 0.000 1.409 148 I HN 0.585 nan 8.210 nan 0.000 0.557 149 T N 3.085 117.629 114.554 -0.016 0.000 2.971 149 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 149 T C 0.937 175.605 174.700 -0.053 0.000 1.022 149 T CA 0.068 62.165 62.100 -0.006 0.000 0.980 149 T CB -0.325 68.563 68.868 0.034 0.000 1.044 149 T HN 0.761 nan 8.240 nan 0.000 0.501 150 N N 3.261 121.931 118.700 -0.049 0.000 2.971 150 N HA 0.031 4.771 4.740 -0.000 0.000 0.294 150 N C -0.805 174.656 175.510 -0.082 0.000 1.210 150 N CA 0.181 53.201 53.050 -0.049 0.000 1.157 150 N CB 0.079 38.555 38.487 -0.019 0.000 1.450 150 N HN 0.333 nan 8.380 nan 0.000 0.527 151 T N -0.837 113.644 114.554 -0.123 0.000 2.916 151 T HA 0.275 4.625 4.350 -0.000 0.000 0.305 151 T C -0.239 174.371 174.700 -0.150 0.000 1.119 151 T CA -1.139 60.869 62.100 -0.154 0.000 1.008 151 T CB 1.203 69.917 68.868 -0.255 0.000 1.129 151 T HN 0.397 nan 8.240 nan 0.000 0.480 152 N N 0.694 119.324 118.700 -0.117 0.000 2.354 152 N HA 0.208 4.948 4.740 -0.000 0.000 0.246 152 N C 1.149 176.574 175.510 -0.142 0.000 1.285 152 N CA -0.250 52.738 53.050 -0.104 0.000 0.925 152 N CB -0.433 38.013 38.487 -0.067 0.000 1.174 152 N HN 0.574 nan 8.380 nan 0.000 0.478 153 T N -0.925 113.559 114.554 -0.116 0.000 2.759 153 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 153 T C 1.783 176.412 174.700 -0.118 0.000 1.042 153 T CA 1.645 63.669 62.100 -0.127 0.000 1.140 153 T CB -0.966 67.854 68.868 -0.080 0.000 0.864 153 T HN 0.758 nan 8.240 nan 0.000 0.455 154 G N 1.213 109.964 108.800 -0.082 0.000 2.432 154 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 154 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 154 G C 1.561 176.420 174.900 -0.070 0.000 1.135 154 G CA 0.860 45.925 45.100 -0.058 0.000 0.767 154 G HN 0.474 nan 8.290 nan 0.000 0.550 155 R N 0.443 120.881 120.500 -0.104 0.000 2.153 155 R HA 0.137 4.476 4.340 -0.000 0.000 0.218 155 R C 2.266 178.442 176.300 -0.206 0.000 1.072 155 R CA 0.899 56.930 56.100 -0.114 0.000 0.990 155 R CB -0.154 30.078 30.300 -0.114 0.000 0.889 155 R HN 0.234 nan 8.270 nan 0.000 0.452 156 K N -0.301 119.893 120.400 -0.343 0.000 2.155 156 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 156 K C 2.053 178.505 176.600 -0.248 0.000 1.052 156 K CA 1.261 57.159 56.287 -0.648 0.000 0.948 156 K CB -0.047 31.873 32.500 -0.967 0.000 0.728 156 K HN 0.234 nan 8.250 nan 0.000 0.448 157 C N 0.628 119.857 119.300 -0.118 0.000 2.453 157 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 157 C C 2.865 177.875 174.990 0.033 0.000 1.262 157 C CA 0.805 59.819 59.018 -0.007 0.000 1.718 157 C CB -0.670 27.064 27.740 -0.010 0.000 2.031 157 C HN 0.448 nan 8.230 nan 0.000 0.480 158 S N 0.873 116.585 115.700 0.019 0.000 2.365 158 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 158 S C 1.806 176.475 174.600 0.115 0.000 1.039 158 S CA 1.893 60.131 58.200 0.063 0.000 1.033 158 S CB -0.433 62.804 63.200 0.062 0.000 0.887 158 S HN 0.568 nan 8.310 nan 0.000 0.447 159 M N 0.461 120.130 119.600 0.115 0.000 2.117 159 M HA -0.082 4.397 4.480 -0.000 0.000 0.262 159 M C 1.776 178.208 176.300 0.220 0.000 1.065 159 M CA 1.261 56.681 55.300 0.200 0.000 1.114 159 M CB -0.387 32.394 32.600 0.300 0.000 1.361 159 M HN 0.242 nan 8.290 nan 0.000 0.408 160 I N -0.078 120.635 120.570 0.239 0.000 2.394 160 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 160 I C 2.257 178.436 176.117 0.103 0.000 1.136 160 I CA 1.441 62.852 61.300 0.186 0.000 1.425 160 I CB -1.276 36.843 38.000 0.199 0.000 1.079 160 I HN 0.438 nan 8.210 nan 0.000 0.425 161 E N 0.488 120.748 120.200 0.101 0.000 2.028 161 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 161 E C 2.289 178.947 176.600 0.096 0.000 0.988 161 E CA 1.434 57.879 56.400 0.075 0.000 0.799 161 E CB -0.198 29.540 29.700 0.062 0.000 0.755 161 E HN 0.566 nan 8.360 nan 0.000 0.447 162 H N 0.228 119.305 119.070 0.011 0.000 2.289 162 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 162 H C 2.161 177.461 175.328 -0.047 0.000 1.091 162 H CA 2.483 58.521 56.048 -0.016 0.000 1.274 162 H CB -0.133 29.620 29.762 -0.016 0.000 1.364 162 H HN 0.183 nan 8.280 nan 0.000 0.490 163 I N 0.096 120.787 120.570 0.202 0.000 2.208 163 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 163 I C 2.449 178.602 176.117 0.060 0.000 1.097 163 I CA 1.537 62.855 61.300 0.031 0.000 1.363 163 I CB -0.223 37.679 38.000 -0.164 0.000 1.051 163 I HN 0.439 nan 8.210 nan 0.000 0.413 164 M N -0.476 119.172 119.600 0.081 0.000 2.319 164 M HA -0.169 4.311 4.480 -0.000 0.000 0.265 164 M C 2.233 178.678 176.300 0.242 0.000 1.068 164 M CA 1.450 56.859 55.300 0.182 0.000 1.118 164 M CB -0.253 32.327 32.600 -0.033 0.000 1.395 164 M HN 0.271 nan 8.290 nan 0.000 0.435 165 Q N -0.671 119.183 119.800 0.090 0.000 2.049 165 Q HA -0.129 4.211 4.340 -0.000 0.000 0.198 165 Q C 2.254 178.252 176.000 -0.004 0.000 0.971 165 Q CA 1.653 57.475 55.803 0.033 0.000 0.833 165 Q CB -0.231 28.482 28.738 -0.042 0.000 0.896 165 Q HN 0.411 nan 8.270 nan 0.000 0.434 166 S N 0.503 116.174 115.700 -0.049 0.000 2.387 166 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 166 S C 1.705 176.284 174.600 -0.035 0.000 1.035 166 S CA 1.118 59.277 58.200 -0.069 0.000 1.014 166 S CB -0.053 63.102 63.200 -0.076 0.000 0.836 166 S HN 0.295 nan 8.310 nan 0.000 0.466 167 M N 1.010 120.625 119.600 0.026 0.000 2.633 167 M HA 0.155 4.635 4.480 -0.000 0.000 0.226 167 M C -0.127 176.054 176.300 -0.198 0.000 1.137 167 M CA 0.266 55.548 55.300 -0.030 0.000 1.020 167 M CB 0.083 32.765 32.600 0.138 0.000 1.675 167 M HN 0.215 nan 8.290 nan 0.000 0.500 168 Q N -1.038 118.701 119.800 -0.102 0.000 2.487 168 Q HA -0.181 4.159 4.340 -0.000 0.000 0.279 168 Q C -0.978 174.907 176.000 -0.192 0.000 1.228 168 Q CA 1.007 56.727 55.803 -0.138 0.000 0.873 168 Q CB -2.669 25.967 28.738 -0.170 0.000 1.260 168 Q HN 0.397 nan 8.270 nan 0.000 0.471 169 F N 1.549 121.486 119.950 -0.023 0.000 2.375 169 F HA 0.390 4.917 4.527 -0.000 0.000 0.333 169 F C -1.033 174.757 175.800 -0.017 0.000 1.104 169 F CA -1.801 56.189 58.000 -0.016 0.000 1.149 169 F CB 0.315 39.309 39.000 -0.011 0.000 1.190 169 F HN -0.075 nan 8.300 nan 0.000 0.533 170 P HA 0.033 nan 4.420 nan 0.000 0.269 170 P C -0.169 177.184 177.300 0.089 0.000 1.217 170 P CA 0.022 63.180 63.100 0.097 0.000 0.783 170 P CB 0.815 32.561 31.700 0.076 0.000 0.898 171 A N 2.682 125.533 122.820 0.051 0.000 1.873 171 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 171 A C 1.981 179.581 177.584 0.028 0.000 1.186 171 A CA 1.962 54.020 52.037 0.036 0.000 0.616 171 A CB -1.280 17.733 19.000 0.022 0.000 0.823 171 A HN 0.662 nan 8.150 nan 0.000 0.442 172 E N 0.101 120.316 120.200 0.025 0.000 2.160 172 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 172 E C 1.614 178.221 176.600 0.012 0.000 0.991 172 E CA 1.425 57.835 56.400 0.016 0.000 0.810 172 E CB -0.656 29.053 29.700 0.015 0.000 0.742 172 E HN 0.463 nan 8.360 nan 0.000 0.466 173 L N 0.546 121.780 121.223 0.019 0.000 2.044 173 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 173 L C 2.235 179.085 176.870 -0.033 0.000 1.075 173 L CA 1.487 56.325 54.840 -0.003 0.000 0.747 173 L CB -0.355 41.717 42.059 0.023 0.000 0.903 173 L HN 0.194 nan 8.230 nan 0.000 0.435 174 I N -0.247 120.312 120.570 -0.019 0.000 2.208 174 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 174 I C 2.536 178.645 176.117 -0.014 0.000 1.097 174 I CA 1.833 63.115 61.300 -0.031 0.000 1.363 174 I CB -0.449 37.554 38.000 0.005 0.000 1.051 174 I HN 0.470 nan 8.210 nan 0.000 0.413 175 E N 1.447 121.646 120.200 -0.001 0.000 2.106 175 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 175 E C 2.135 178.736 176.600 0.001 0.000 0.984 175 E CA 1.104 57.506 56.400 0.004 0.000 0.806 175 E CB 0.145 29.849 29.700 0.007 0.000 0.750 175 E HN 0.430 nan 8.360 nan 0.000 0.458 176 K N 0.096 120.492 120.400 -0.006 0.000 2.062 176 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 176 K C 2.189 178.784 176.600 -0.009 0.000 1.051 176 K CA 1.070 57.353 56.287 -0.007 0.000 0.941 176 K CB 0.028 32.520 32.500 -0.014 0.000 0.719 176 K HN 0.022 nan 8.250 nan 0.000 0.440 177 V N 1.593 121.487 119.914 -0.033 0.000 2.214 177 V HA -0.357 3.763 4.120 -0.000 0.000 0.245 177 V C 2.479 178.588 176.094 0.026 0.000 1.047 177 V CA 1.885 64.163 62.300 -0.037 0.000 0.998 177 V CB -0.586 31.184 31.823 -0.088 0.000 0.633 177 V HN 0.440 nan 8.190 nan 0.000 0.446 178 C N 0.980 120.294 119.300 0.023 0.000 2.398 178 C HA -0.174 4.286 4.460 -0.000 0.000 0.279 178 C C 2.779 177.793 174.990 0.041 0.000 1.250 178 C CA 0.817 59.859 59.018 0.040 0.000 1.786 178 C CB -1.926 25.830 27.740 0.027 0.000 2.018 178 C HN 0.758 nan 8.230 nan 0.000 0.494 179 G N 0.014 108.834 108.800 0.033 0.000 2.559 179 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 179 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 179 G C 1.579 176.509 174.900 0.051 0.000 1.126 179 G CA 1.580 46.699 45.100 0.033 0.000 0.778 179 G HN 0.653 nan 8.290 nan 0.000 0.543 180 T N -1.703 112.902 114.554 0.086 0.000 3.040 180 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 180 T C 1.221 175.995 174.700 0.123 0.000 1.058 180 T CA -0.509 61.669 62.100 0.129 0.000 0.988 180 T CB -0.003 69.016 68.868 0.252 0.000 0.993 180 T HN 0.133 nan 8.240 nan 0.000 0.519 181 I N 0.000 120.634 120.570 0.107 0.000 2.984 181 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 181 I CA 0.000 61.350 61.300 0.084 0.000 1.566 181 I CB 0.000 38.047 38.000 0.078 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494