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_D 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 0.000 174.652 174.700 -0.080 0.000 1.109 64 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 64 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 65 I N 1.517 122.020 120.570 -0.111 0.000 2.286 65 I HA -0.120 4.050 4.170 0.000 0.000 0.248 65 I C 2.298 178.341 176.117 -0.124 0.000 1.115 65 I CA 1.385 62.572 61.300 -0.189 0.000 1.392 65 I CB 0.036 37.917 38.000 -0.200 0.000 1.065 65 I HN 0.148 nan 8.210 nan 0.000 0.418 66 K N 0.144 120.506 120.400 -0.063 0.000 2.097 66 K HA -0.190 4.130 4.320 0.000 0.000 0.205 66 K C 1.539 178.141 176.600 0.003 0.000 1.050 66 K CA 1.410 57.685 56.287 -0.018 0.000 0.938 66 K CB -0.224 32.266 32.500 -0.016 0.000 0.718 66 K HN 0.278 nan 8.250 nan 0.000 0.442 67 D N 0.806 121.199 120.400 -0.011 0.000 2.218 67 D HA -0.092 4.548 4.640 0.000 0.000 0.204 67 D C 1.683 178.000 176.300 0.029 0.000 0.976 67 D CA 1.168 55.169 54.000 0.002 0.000 0.853 67 D CB 0.184 40.977 40.800 -0.012 0.000 0.939 67 D HN 0.136 nan 8.370 nan 0.000 0.481 68 K N -0.327 120.094 120.400 0.035 0.000 2.044 68 K HA 0.009 4.329 4.320 0.000 0.000 0.204 68 K C 2.083 178.863 176.600 0.299 0.000 1.049 68 K CA 0.319 56.691 56.287 0.142 0.000 0.945 68 K CB -0.062 32.455 32.500 0.028 0.000 0.724 68 K HN -0.055 nan 8.250 nan 0.000 0.440 69 V N 1.843 121.913 119.914 0.260 0.000 2.282 69 V HA -0.296 3.824 4.120 0.000 0.000 0.249 69 V C 2.476 178.646 176.094 0.127 0.000 1.057 69 V CA 1.722 64.186 62.300 0.274 0.000 1.032 69 V CB -0.445 31.473 31.823 0.158 0.000 0.645 69 V HN 0.332 nan 8.190 nan 0.000 0.447 70 R N -0.241 120.304 120.500 0.076 0.000 2.080 70 R HA -0.210 4.130 4.340 0.000 0.000 0.236 70 R C 2.376 178.689 176.300 0.023 0.000 1.137 70 R CA 1.878 57.999 56.100 0.035 0.000 0.943 70 R CB -0.671 29.642 30.300 0.022 0.000 0.846 70 R HN 0.517 nan 8.270 nan 0.000 0.431 71 A N 1.076 123.917 122.820 0.035 0.000 1.903 71 A HA -0.234 4.086 4.320 0.000 0.000 0.219 71 A C 2.198 179.767 177.584 -0.024 0.000 1.191 71 A CA 1.898 53.942 52.037 0.012 0.000 0.638 71 A CB -0.433 18.585 19.000 0.031 0.000 0.823 71 A HN 0.244 nan 8.150 nan 0.000 0.451 72 M N -0.742 118.844 119.600 -0.023 0.000 2.067 72 M HA -0.088 4.392 4.480 0.000 0.000 0.260 72 M C 2.210 178.434 176.300 -0.127 0.000 1.069 72 M CA 1.490 56.719 55.300 -0.119 0.000 1.117 72 M CB -1.398 31.084 32.600 -0.197 0.000 1.334 72 M HN 0.415 nan 8.290 nan 0.000 0.407 73 R N -0.067 120.391 120.500 -0.069 0.000 2.094 73 R HA -0.171 4.169 4.340 0.000 0.000 0.239 73 R C 2.134 178.393 176.300 -0.067 0.000 1.137 73 R CA 1.250 57.312 56.100 -0.063 0.000 0.943 73 R CB -0.431 29.855 30.300 -0.023 0.000 0.850 73 R HN 0.400 nan 8.270 nan 0.000 0.433 74 E N 0.913 121.085 120.200 -0.048 0.000 2.070 74 E HA -0.223 4.127 4.350 0.000 0.000 0.197 74 E C 2.011 178.576 176.600 -0.059 0.000 1.004 74 E CA 1.064 57.442 56.400 -0.038 0.000 0.805 74 E CB -0.369 29.317 29.700 -0.023 0.000 0.744 74 E HN 0.128 nan 8.360 nan 0.000 0.451 75 L N 1.068 122.230 121.223 -0.103 0.000 1.990 75 L HA -0.191 4.150 4.340 0.000 0.000 0.213 75 L C 2.339 179.077 176.870 -0.221 0.000 1.072 75 L CA 1.615 56.365 54.840 -0.151 0.000 0.755 75 L CB -0.744 41.177 42.059 -0.230 0.000 0.889 75 L HN 0.118 nan 8.230 nan 0.000 0.432 76 L N -1.095 119.931 121.223 -0.327 0.000 2.450 76 L HA -0.217 4.123 4.340 0.000 0.000 0.225 76 L C 1.934 178.802 176.870 -0.002 0.000 1.145 76 L CA 0.858 55.527 54.840 -0.286 0.000 0.801 76 L CB -0.414 41.520 42.059 -0.208 0.000 0.924 76 L HN 0.380 nan 8.230 nan 0.000 0.447 77 L N -1.721 119.499 121.223 -0.006 0.000 2.731 77 L HA 0.134 4.474 4.340 0.000 0.000 0.240 77 L C 1.351 178.252 176.870 0.051 0.000 1.120 77 L CA -0.297 54.563 54.840 0.034 0.000 0.913 77 L CB 0.196 42.261 42.059 0.011 0.000 1.213 77 L HN 0.175 nan 8.230 nan 0.000 0.515 78 S N -1.340 114.396 115.700 0.060 0.000 2.600 78 S HA 0.071 4.541 4.470 0.000 0.000 0.265 78 S C 0.590 175.243 174.600 0.088 0.000 1.325 78 S CA -0.515 57.724 58.200 0.065 0.000 1.002 78 S CB 1.230 64.465 63.200 0.058 0.000 0.921 78 S HN 0.046 nan 8.310 nan 0.000 0.554 79 D N 0.881 121.315 120.400 0.058 0.000 2.194 79 D HA -0.025 4.615 4.640 0.000 0.000 0.204 79 D C 1.954 178.283 176.300 0.049 0.000 0.964 79 D CA 1.406 55.433 54.000 0.045 0.000 0.846 79 D CB -0.290 40.526 40.800 0.026 0.000 0.962 79 D HN 0.906 nan 8.370 nan 0.000 0.490 80 E N -0.635 119.602 120.200 0.061 0.000 2.204 80 E HA -0.211 4.140 4.350 0.000 0.000 0.194 80 E C 1.613 178.268 176.600 0.091 0.000 0.989 80 E CA 0.697 57.132 56.400 0.058 0.000 0.824 80 E CB -0.338 29.394 29.700 0.052 0.000 0.756 80 E HN 0.322 nan 8.360 nan 0.000 0.477 81 Y N 1.426 121.721 120.300 -0.007 0.000 2.269 81 Y HA 0.185 4.735 4.550 0.000 0.000 0.294 81 Y C 2.487 178.386 175.900 -0.002 0.000 1.120 81 Y CA 0.692 58.789 58.100 -0.005 0.000 1.159 81 Y CB -0.393 38.063 38.460 -0.006 0.000 1.024 81 Y HN 0.086 nan 8.280 nan 0.000 0.532 82 A N 0.143 122.979 122.820 0.025 0.000 2.019 82 A HA -0.194 4.126 4.320 0.000 0.000 0.219 82 A C 1.913 179.450 177.584 -0.079 0.000 1.164 82 A CA 1.927 53.941 52.037 -0.038 0.000 0.644 82 A CB -0.594 18.417 19.000 0.019 0.000 0.805 82 A HN 0.620 nan 8.150 nan 0.000 0.449 83 E N 0.068 120.232 120.200 -0.060 0.000 2.427 83 E HA -0.040 4.310 4.350 0.000 0.000 0.196 83 E C -0.010 176.542 176.600 -0.081 0.000 1.028 83 E CA 0.011 56.378 56.400 -0.054 0.000 0.864 83 E CB 0.049 29.733 29.700 -0.027 0.000 0.813 83 E HN 0.534 nan 8.360 nan 0.000 0.514 84 Q N 1.128 120.846 119.800 -0.137 0.000 2.262 84 Q HA 0.033 4.373 4.340 0.000 0.000 0.272 84 Q C 0.379 176.301 176.000 -0.130 0.000 1.076 84 Q CA 0.506 56.224 55.803 -0.140 0.000 0.905 84 Q CB 1.040 29.650 28.738 -0.213 0.000 1.182 84 Q HN 0.111 nan 8.270 nan 0.000 0.390 85 K N 1.626 121.978 120.400 -0.081 0.000 2.031 85 K HA -0.021 4.299 4.320 0.000 0.000 0.205 85 K C 0.604 177.168 176.600 -0.060 0.000 1.049 85 K CA 0.970 57.218 56.287 -0.064 0.000 0.939 85 K CB 0.330 32.805 32.500 -0.042 0.000 0.717 85 K HN 0.339 nan 8.250 nan 0.000 0.438 86 R N -0.734 119.736 120.500 -0.050 0.000 2.875 86 R HA 0.381 4.721 4.340 0.000 0.000 0.251 86 R C 1.009 177.288 176.300 -0.035 0.000 1.123 86 R CA -0.059 56.018 56.100 -0.038 0.000 1.064 86 R CB 0.334 30.620 30.300 -0.024 0.000 1.205 86 R HN 0.062 nan 8.270 nan 0.000 0.503 87 A N 0.492 123.297 122.820 -0.025 0.000 1.858 87 A HA -0.147 4.173 4.320 0.000 0.000 0.216 87 A C 1.983 179.596 177.584 0.048 0.000 1.190 87 A CA 2.037 54.069 52.037 -0.008 0.000 0.617 87 A CB -0.834 18.144 19.000 -0.037 0.000 0.827 87 A HN 0.420 nan 8.150 nan 0.000 0.443 88 V N 0.933 120.870 119.914 0.040 0.000 2.324 88 V HA -0.358 3.762 4.120 0.000 0.000 0.250 88 V C 1.981 178.169 176.094 0.157 0.000 1.060 88 V CA 2.973 65.349 62.300 0.127 0.000 1.042 88 V CB -1.043 30.824 31.823 0.072 0.000 0.650 88 V HN 0.742 nan 8.190 nan 0.000 0.450 89 N N -0.336 118.402 118.700 0.062 0.000 2.120 89 N HA -0.154 4.586 4.740 0.000 0.000 0.188 89 N C 2.053 177.581 175.510 0.030 0.000 1.024 89 N CA 1.631 54.696 53.050 0.025 0.000 0.852 89 N CB -0.265 38.208 38.487 -0.024 0.000 1.003 89 N HN 0.437 nan 8.380 nan 0.000 0.424 90 R N -0.610 119.903 120.500 0.021 0.000 2.148 90 R HA -0.018 4.322 4.340 0.000 0.000 0.223 90 R C 1.632 178.076 176.300 0.239 0.000 1.088 90 R CA 0.596 56.720 56.100 0.040 0.000 0.985 90 R CB -0.177 30.071 30.300 -0.087 0.000 0.880 90 R HN 0.226 nan 8.270 nan 0.000 0.451 91 F N 1.217 121.201 119.950 0.055 0.000 2.084 91 F HA -0.216 4.311 4.527 0.000 0.000 0.296 91 F C 2.013 177.860 175.800 0.079 0.000 1.111 91 F CA 1.476 59.517 58.000 0.068 0.000 1.224 91 F CB -0.149 38.867 39.000 0.027 0.000 0.991 91 F HN -0.138 nan 8.300 nan 0.000 0.471 92 M N -0.088 119.471 119.600 -0.068 0.000 2.065 92 M HA -0.184 4.296 4.480 0.000 0.000 0.259 92 M C 2.329 178.558 176.300 -0.118 0.000 1.069 92 M CA 1.456 56.648 55.300 -0.180 0.000 1.110 92 M CB -1.807 30.748 32.600 -0.075 0.000 1.328 92 M HN 0.352 nan 8.290 nan 0.000 0.405 93 L N 0.448 121.663 121.223 -0.014 0.000 2.127 93 L HA -0.127 4.213 4.340 0.000 0.000 0.211 93 L C 2.187 179.075 176.870 0.029 0.000 1.089 93 L CA 1.513 56.370 54.840 0.028 0.000 0.757 93 L CB -0.688 41.439 42.059 0.114 0.000 0.899 93 L HN 0.221 nan 8.230 nan 0.000 0.434 94 L N -1.722 119.531 121.223 0.049 0.000 2.027 94 L HA -0.210 4.130 4.340 0.000 0.000 0.206 94 L C 2.456 179.301 176.870 -0.041 0.000 1.074 94 L CA 1.110 55.955 54.840 0.008 0.000 0.745 94 L CB -0.416 41.679 42.059 0.061 0.000 0.898 94 L HN 0.281 nan 8.230 nan 0.000 0.433 95 L N -0.983 120.181 121.223 -0.099 0.000 1.989 95 L HA -0.240 4.101 4.340 0.000 0.000 0.211 95 L C 2.742 179.547 176.870 -0.108 0.000 1.071 95 L CA 1.395 56.217 54.840 -0.031 0.000 0.749 95 L CB -0.578 41.416 42.059 -0.109 0.000 0.890 95 L HN 0.216 nan 8.230 nan 0.000 0.431 96 S N -0.810 114.811 115.700 -0.133 0.000 2.359 96 S HA -0.208 4.262 4.470 0.000 0.000 0.224 96 S C 1.975 176.523 174.600 -0.086 0.000 1.035 96 S CA 1.965 60.086 58.200 -0.131 0.000 1.018 96 S CB -0.446 62.688 63.200 -0.109 0.000 0.876 96 S HN 0.454 nan 8.310 nan 0.000 0.448 97 T N 2.731 117.244 114.554 -0.068 0.000 2.708 97 T HA 0.027 4.377 4.350 0.000 0.000 0.266 97 T C 1.762 176.428 174.700 -0.056 0.000 1.037 97 T CA 0.979 63.045 62.100 -0.056 0.000 1.146 97 T CB -0.438 68.393 68.868 -0.061 0.000 0.865 97 T HN 0.235 nan 8.240 nan 0.000 0.435 98 L N -0.380 120.817 121.223 -0.043 0.000 2.083 98 L HA -0.104 4.236 4.340 0.000 0.000 0.209 98 L C 2.371 179.211 176.870 -0.050 0.000 1.083 98 L CA 1.417 56.278 54.840 0.035 0.000 0.752 98 L CB -0.503 41.659 42.059 0.172 0.000 0.899 98 L HN 0.286 nan 8.230 nan 0.000 0.433 99 Y N 0.932 120.928 120.300 -0.506 0.000 2.145 99 Y HA -0.301 4.250 4.550 0.000 0.000 0.286 99 Y C 2.952 178.696 175.900 -0.261 0.000 1.145 99 Y CA 1.588 59.266 58.100 -0.704 0.000 1.148 99 Y CB -0.419 37.466 38.460 -0.958 0.000 0.981 99 Y HN 0.265 nan 8.280 nan 0.000 0.507 100 S N -0.115 115.444 115.700 -0.235 0.000 2.419 100 S HA -0.193 4.278 4.470 0.000 0.000 0.233 100 S C 1.984 176.473 174.600 -0.185 0.000 1.016 100 S CA 1.516 59.587 58.200 -0.215 0.000 0.974 100 S CB -1.003 62.150 63.200 -0.078 0.000 0.786 100 S HN 0.532 nan 8.310 nan 0.000 0.492 101 L N 0.722 121.876 121.223 -0.115 0.000 2.291 101 L HA 0.171 4.511 4.340 0.000 0.000 0.214 101 L C 0.571 177.404 176.870 -0.062 0.000 1.120 101 L CA 0.935 55.748 54.840 -0.046 0.000 0.799 101 L CB -0.101 41.990 42.059 0.054 0.000 0.925 101 L HN 0.392 nan 8.230 nan 0.000 0.446 102 D N -1.245 119.087 120.400 -0.113 0.000 2.684 102 D HA 0.119 4.759 4.640 0.000 0.000 0.233 102 D C 0.701 176.918 176.300 -0.138 0.000 1.374 102 D CA 0.388 54.333 54.000 -0.093 0.000 0.906 102 D CB 0.820 41.617 40.800 -0.005 0.000 1.526 102 D HN -0.009 nan 8.370 nan 0.000 0.518 103 A N 2.323 124.938 122.820 -0.342 0.000 1.940 103 A HA -0.273 4.047 4.320 0.000 0.000 0.221 103 A C 1.931 179.547 177.584 0.052 0.000 1.190 103 A CA 1.497 53.271 52.037 -0.439 0.000 0.647 103 A CB -0.149 18.577 19.000 -0.457 0.000 0.821 103 A HN 0.536 nan 8.150 nan 0.000 0.457 104 Q N -0.980 118.845 119.800 0.042 0.000 2.046 104 Q HA -0.097 4.244 4.340 0.000 0.000 0.200 104 Q C 2.541 178.617 176.000 0.126 0.000 0.975 104 Q CA 1.625 57.487 55.803 0.097 0.000 0.836 104 Q CB -0.683 28.081 28.738 0.044 0.000 0.896 104 Q HN 0.680 nan 8.270 nan 0.000 0.428 105 A N 0.411 123.295 122.820 0.106 0.000 1.877 105 A HA -0.182 4.138 4.320 0.000 0.000 0.216 105 A C 1.978 179.655 177.584 0.154 0.000 1.186 105 A CA 1.209 53.308 52.037 0.103 0.000 0.620 105 A CB -0.922 18.126 19.000 0.080 0.000 0.822 105 A HN 0.341 nan 8.150 nan 0.000 0.443 106 F N 1.021 121.010 119.950 0.064 0.000 2.043 106 F HA -0.197 4.330 4.527 0.000 0.000 0.297 106 F C 2.621 178.440 175.800 0.032 0.000 1.121 106 F CA 1.665 59.707 58.000 0.069 0.000 1.199 106 F CB -0.569 38.557 39.000 0.210 0.000 0.968 106 F HN 0.255 nan 8.300 nan 0.000 0.478 107 A N -0.099 122.939 122.820 0.363 0.000 1.948 107 A HA -0.242 4.078 4.320 0.000 0.000 0.220 107 A C 2.139 179.764 177.584 0.068 0.000 1.177 107 A CA 2.029 54.227 52.037 0.269 0.000 0.636 107 A CB -0.918 18.319 19.000 0.396 0.000 0.815 107 A HN 0.607 nan 8.150 nan 0.000 0.449 108 E N -0.488 119.751 120.200 0.066 0.000 2.077 108 E HA -0.127 4.223 4.350 0.000 0.000 0.193 108 E C 2.336 178.932 176.600 -0.007 0.000 0.989 108 E CA 1.019 57.439 56.400 0.035 0.000 0.800 108 E CB -0.277 29.445 29.700 0.038 0.000 0.746 108 E HN 0.633 nan 8.360 nan 0.000 0.452 109 A N 0.880 123.664 122.820 -0.059 0.000 1.968 109 A HA -0.119 4.201 4.320 0.000 0.000 0.217 109 A C 2.353 179.840 177.584 -0.163 0.000 1.169 109 A CA 1.496 53.509 52.037 -0.040 0.000 0.638 109 A CB -0.659 18.287 19.000 -0.091 0.000 0.812 109 A HN 0.136 nan 8.150 nan 0.000 0.446 110 T N 0.134 114.449 114.554 -0.399 0.000 2.684 110 T HA -0.169 4.181 4.350 0.000 0.000 0.267 110 T C 1.708 176.301 174.700 -0.179 0.000 1.036 110 T CA 1.906 63.673 62.100 -0.554 0.000 1.148 110 T CB -0.272 68.186 68.868 -0.683 0.000 0.863 110 T HN 0.674 nan 8.240 nan 0.000 0.436 111 E N 0.463 120.630 120.200 -0.054 0.000 2.268 111 E HA -0.035 4.315 4.350 0.000 0.000 0.195 111 E C 2.007 178.640 176.600 0.054 0.000 0.995 111 E CA 0.669 57.093 56.400 0.039 0.000 0.836 111 E CB -0.022 29.716 29.700 0.063 0.000 0.763 111 E HN 0.260 nan 8.360 nan 0.000 0.491 112 S N -0.192 115.514 115.700 0.010 0.000 2.556 112 S HA 0.146 4.616 4.470 0.000 0.000 0.216 112 S C 0.355 174.799 174.600 -0.260 0.000 0.970 112 S CA -0.312 57.876 58.200 -0.020 0.000 0.912 112 S CB 0.288 63.550 63.200 0.102 0.000 0.790 112 S HN 0.089 nan 8.310 nan 0.000 0.504 113 L N 3.509 124.591 121.223 -0.235 0.000 2.283 113 L HA 0.494 4.834 4.340 0.000 0.000 0.281 113 L C -0.867 175.921 176.870 -0.136 0.000 1.033 113 L CA -0.586 54.074 54.840 -0.299 0.000 0.848 113 L CB 0.535 42.541 42.059 -0.088 0.000 1.226 113 L HN 0.544 nan 8.230 nan 0.000 0.429 114 H N 1.410 120.269 119.070 -0.352 0.000 3.037 114 H HA 0.757 5.313 4.556 0.000 0.000 0.355 114 H C -0.314 174.508 175.328 -0.844 0.000 1.263 114 H CA -0.520 55.144 56.048 -0.641 0.000 1.129 114 H CB 1.037 30.617 29.762 -0.304 0.000 1.861 114 H HN 0.371 nan 8.280 nan 0.000 0.546 115 G N 0.316 108.614 108.800 -0.836 0.000 2.641 115 G HA2 0.206 4.166 3.960 0.000 0.000 0.239 115 G HA3 0.206 4.166 3.960 0.000 0.000 0.239 115 G C 0.468 175.333 174.900 -0.059 0.000 1.402 115 G CA -0.845 44.024 45.100 -0.384 0.000 1.046 115 G HN 0.471 nan 8.290 nan 0.000 0.565 116 R N -0.928 119.562 120.500 -0.016 0.000 2.061 116 R HA -0.038 4.302 4.340 0.000 0.000 0.230 116 R C 2.647 178.927 176.300 -0.034 0.000 1.140 116 R CA 2.214 58.312 56.100 -0.004 0.000 0.940 116 R CB -0.908 29.399 30.300 0.012 0.000 0.839 116 R HN 0.642 nan 8.270 nan 0.000 0.429 117 T N -2.831 111.709 114.554 -0.023 0.000 2.955 117 T HA 0.264 4.614 4.350 0.000 0.000 0.251 117 T C 0.913 175.598 174.700 -0.025 0.000 1.002 117 T CA -0.352 61.730 62.100 -0.030 0.000 0.970 117 T CB 0.607 69.469 68.868 -0.011 0.000 1.091 117 T HN -0.038 nan 8.240 nan 0.000 0.495 118 R N 1.094 121.596 120.500 0.003 0.000 2.441 118 R HA 0.550 4.890 4.340 0.000 0.000 0.284 118 R C -1.015 175.280 176.300 -0.009 0.000 1.070 118 R CA -0.387 55.745 56.100 0.054 0.000 1.047 118 R CB 1.379 31.802 30.300 0.204 0.000 1.016 118 R HN 0.107 nan 8.270 nan 0.000 0.477 119 V N 5.688 125.635 119.914 0.054 0.000 2.304 119 V HA 0.041 4.161 4.120 0.000 0.000 0.269 119 V C 0.434 176.640 176.094 0.188 0.000 1.036 119 V CA -0.314 62.017 62.300 0.053 0.000 0.840 119 V CB 0.416 32.268 31.823 0.049 0.000 1.036 119 V HN 0.749 nan 8.190 nan 0.000 0.466 120 Y N 3.940 124.237 120.300 -0.006 0.000 2.097 120 Y HA -0.024 4.526 4.550 0.000 0.000 0.282 120 Y C 0.860 176.534 175.900 -0.376 0.000 1.152 120 Y CA 0.986 58.969 58.100 -0.194 0.000 1.136 120 Y CB -0.402 37.961 38.460 -0.161 0.000 0.975 120 Y HN 0.422 nan 8.280 nan 0.000 0.498 121 F N -1.296 118.771 119.950 0.196 0.000 2.532 121 F HA 0.691 5.218 4.527 0.000 0.000 0.321 121 F C 0.082 175.978 175.800 0.159 0.000 1.089 121 F CA -1.066 57.010 58.000 0.127 0.000 0.926 121 F CB 1.822 40.783 39.000 -0.064 0.000 1.168 121 F HN -0.164 nan 8.300 nan 0.000 0.459 122 A N 0.745 123.825 122.820 0.433 0.000 2.610 122 A HA 0.755 5.075 4.320 0.000 0.000 0.291 122 A C -0.382 177.481 177.584 0.465 0.000 1.086 122 A CA -0.200 52.050 52.037 0.355 0.000 0.677 122 A CB 0.917 20.033 19.000 0.194 0.000 1.278 122 A HN 0.966 nan 8.150 nan 0.000 0.414 123 A N -0.186 122.833 122.820 0.332 0.000 2.251 123 A HA 0.448 4.769 4.320 0.000 0.000 0.209 123 A C 0.049 177.761 177.584 0.213 0.000 1.187 123 A CA 0.719 52.936 52.037 0.300 0.000 0.823 123 A CB -0.179 18.917 19.000 0.161 0.000 0.846 123 A HN 0.639 nan 8.150 nan 0.000 0.486 124 D N -1.647 118.762 120.400 0.016 0.000 2.857 124 D HA 0.117 4.757 4.640 0.000 0.000 0.227 124 D C 0.324 176.206 176.300 -0.696 0.000 1.192 124 D CA -0.391 53.397 54.000 -0.353 0.000 0.857 124 D CB 1.316 41.998 40.800 -0.197 0.000 1.645 124 D HN 0.265 nan 8.370 nan 0.000 0.482 125 E N 1.041 120.388 120.200 -1.422 0.000 2.209 125 E HA -0.281 4.069 4.350 0.000 0.000 0.196 125 E C 1.387 177.694 176.600 -0.489 0.000 0.993 125 E CA 1.470 57.144 56.400 -1.209 0.000 0.819 125 E CB 0.360 29.110 29.700 -1.582 0.000 0.745 125 E HN 0.271 nan 8.360 nan 0.000 0.477 126 Q N 0.353 119.923 119.800 -0.385 0.000 1.975 126 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 126 Q C 2.072 177.995 176.000 -0.128 0.000 0.990 126 Q CA 2.952 58.633 55.803 -0.203 0.000 0.845 126 Q CB -0.826 27.818 28.738 -0.158 0.000 0.913 126 Q HN 0.253 nan 8.270 nan 0.000 0.420 127 T N 1.284 115.776 114.554 -0.103 0.000 2.714 127 T HA -0.206 4.144 4.350 0.000 0.000 0.268 127 T C 1.672 176.360 174.700 -0.020 0.000 1.036 127 T CA 1.712 63.788 62.100 -0.041 0.000 1.148 127 T CB -0.353 68.514 68.868 -0.002 0.000 0.856 127 T HN 0.249 nan 8.240 nan 0.000 0.462 128 L N -0.123 121.084 121.223 -0.026 0.000 2.072 128 L HA 0.083 4.423 4.340 0.000 0.000 0.205 128 L C 2.370 179.237 176.870 -0.004 0.000 1.079 128 L CA 0.932 55.778 54.840 0.011 0.000 0.752 128 L CB -0.495 41.587 42.059 0.038 0.000 0.906 128 L HN 0.223 nan 8.230 nan 0.000 0.436 129 L N -0.351 120.851 121.223 -0.036 0.000 2.551 129 L HA -0.114 4.227 4.340 0.000 0.000 0.228 129 L C 2.285 179.140 176.870 -0.025 0.000 1.153 129 L CA 0.832 55.654 54.840 -0.031 0.000 0.851 129 L CB -0.141 41.885 42.059 -0.054 0.000 0.959 129 L HN 0.239 nan 8.230 nan 0.000 0.451 130 K N -0.653 119.731 120.400 -0.026 0.000 2.214 130 K HA 0.073 4.393 4.320 0.000 0.000 0.201 130 K C 1.248 177.841 176.600 -0.012 0.000 1.049 130 K CA 0.345 56.619 56.287 -0.021 0.000 0.978 130 K CB 0.232 32.717 32.500 -0.026 0.000 0.842 130 K HN 0.225 nan 8.250 nan 0.000 0.474 131 N N 0.700 119.396 118.700 -0.006 0.000 2.434 131 N HA 0.026 4.766 4.740 0.000 0.000 0.196 131 N C -0.083 175.431 175.510 0.008 0.000 1.183 131 N CA 0.447 53.495 53.050 -0.003 0.000 0.849 131 N CB 1.144 39.630 38.487 -0.002 0.000 0.992 131 N HN 0.177 nan 8.380 nan 0.000 0.460 132 G N -0.065 108.740 108.800 0.009 0.000 2.318 132 G HA2 -0.017 3.943 3.960 0.000 0.000 0.306 132 G HA3 -0.017 3.943 3.960 0.000 0.000 0.306 132 G C -0.107 174.799 174.900 0.009 0.000 1.696 132 G CA -0.675 44.433 45.100 0.014 0.000 0.905 132 G HN -0.017 nan 8.290 nan 0.000 0.700 133 N N 0.217 118.920 118.700 0.005 0.000 2.220 133 N HA -0.064 4.676 4.740 0.000 0.000 0.182 133 N C 0.963 176.476 175.510 0.005 0.000 1.023 133 N CA 0.404 53.455 53.050 0.002 0.000 0.856 133 N CB 0.195 38.681 38.487 -0.001 0.000 0.997 133 N HN 0.396 nan 8.380 nan 0.000 0.429 134 Q N 0.927 120.731 119.800 0.006 0.000 2.247 134 Q HA 0.084 4.424 4.340 0.000 0.000 0.234 134 Q C 0.533 176.537 176.000 0.007 0.000 0.899 134 Q CA 0.182 55.989 55.803 0.006 0.000 0.951 134 Q CB 0.281 29.021 28.738 0.003 0.000 1.057 134 Q HN 0.381 nan 8.270 nan 0.000 0.444 135 T N 0.435 114.996 114.554 0.013 0.000 2.977 135 T HA -0.081 4.269 4.350 0.000 0.000 0.271 135 T C 0.611 175.322 174.700 0.017 0.000 1.105 135 T CA 0.213 62.321 62.100 0.013 0.000 1.116 135 T CB 0.115 68.998 68.868 0.025 0.000 0.878 135 T HN 0.209 nan 8.240 nan 0.000 0.509 136 K N 0.803 121.221 120.400 0.031 0.000 3.257 136 K HA -0.112 4.208 4.320 0.000 0.000 0.270 136 K C -2.581 174.070 176.600 0.086 0.000 0.984 136 K CA 0.214 56.531 56.287 0.049 0.000 0.739 136 K CB -1.457 31.061 32.500 0.030 0.000 1.351 136 K HN 0.385 nan 8.250 nan 0.000 0.463 137 P HA 0.076 nan 4.420 nan 0.000 0.270 137 P C -0.266 177.222 177.300 0.312 0.000 1.227 137 P CA 0.392 63.621 63.100 0.214 0.000 0.788 137 P CB 0.753 32.588 31.700 0.224 0.000 0.926 138 K N -0.153 120.458 120.400 0.350 0.000 2.546 138 K HA 0.250 4.570 4.320 0.000 0.000 0.264 138 K C -0.520 176.062 176.600 -0.031 0.000 0.937 138 K CA -0.645 55.756 56.287 0.191 0.000 0.833 138 K CB 1.868 34.412 32.500 0.073 0.000 1.378 138 K HN 0.598 nan 8.250 nan 0.000 0.432 139 H N 2.200 120.866 119.070 -0.673 0.000 2.646 139 H HA 0.200 4.756 4.556 0.000 0.000 0.325 139 H C -0.803 174.233 175.328 -0.486 0.000 1.075 139 H CA -0.464 54.927 56.048 -1.096 0.000 1.421 139 H CB 0.874 29.684 29.762 -1.587 0.000 1.461 139 H HN 0.181 nan 8.280 nan 0.000 0.525 140 V N 8.463 127.804 119.914 -0.955 0.000 2.387 140 V HA 0.105 4.226 4.120 0.000 0.000 0.260 140 V C -2.046 173.461 176.094 -0.978 0.000 1.054 140 V CA -1.527 60.365 62.300 -0.679 0.000 0.967 140 V CB 0.350 31.994 31.823 -0.299 0.000 1.036 140 V HN 0.767 nan 8.190 nan 0.000 0.481 141 P HA 0.164 nan 4.420 nan 0.000 0.262 141 P C 0.960 178.136 177.300 -0.206 0.000 1.182 141 P CA 1.279 64.166 63.100 -0.356 0.000 0.761 141 P CB 0.545 32.130 31.700 -0.192 0.000 0.795 142 G N 1.542 110.289 108.800 -0.088 0.000 2.147 142 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 142 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 142 G C 0.043 174.937 174.900 -0.010 0.000 1.005 142 G CA 0.142 45.235 45.100 -0.012 0.000 0.713 142 G HN 0.632 nan 8.290 nan 0.000 0.515 143 T N -0.777 113.691 114.554 -0.144 0.000 2.868 143 T HA 0.655 5.005 4.350 0.000 0.000 0.306 143 T C -2.306 172.309 174.700 -0.143 0.000 1.224 143 T CA -0.502 61.354 62.100 -0.406 0.000 1.012 143 T CB 3.157 71.612 68.868 -0.690 0.000 1.221 143 T HN -0.076 nan 8.240 nan 0.000 0.499 144 P HA 0.196 nan 4.420 nan 0.000 0.262 144 P C -0.653 176.629 177.300 -0.029 0.000 1.304 144 P CA -0.028 62.989 63.100 -0.139 0.000 0.859 144 P CB 0.091 31.647 31.700 -0.239 0.000 1.310 145 Y N -0.379 119.976 120.300 0.093 0.000 2.374 145 Y HA 0.414 4.964 4.550 0.000 0.000 0.322 145 Y C 0.239 176.321 175.900 0.302 0.000 1.275 145 Y CA -0.273 57.975 58.100 0.246 0.000 1.307 145 Y CB 0.511 39.095 38.460 0.208 0.000 1.282 145 Y HN -0.118 nan 8.280 nan 0.000 0.509 146 W N 1.102 122.664 121.300 0.436 0.000 2.830 146 W HA 0.617 5.278 4.660 0.000 0.000 0.335 146 W C -1.007 175.621 176.519 0.183 0.000 1.043 146 W CA -0.682 56.827 57.345 0.274 0.000 1.239 146 W CB 1.464 31.051 29.460 0.211 0.000 1.378 146 W HN 0.311 nan 8.180 nan 0.000 0.456 147 V N 5.601 125.667 119.914 0.254 0.000 3.096 147 V HA 0.637 4.757 4.120 0.000 0.000 0.319 147 V C -0.125 175.974 176.094 0.009 0.000 1.103 147 V CA -1.347 60.922 62.300 -0.051 0.000 1.016 147 V CB 1.760 33.502 31.823 -0.135 0.000 1.090 147 V HN 0.405 nan 8.190 nan 0.000 0.449 148 I N 1.516 122.011 120.570 -0.124 0.000 2.488 148 I HA 0.610 4.780 4.170 0.000 0.000 0.299 148 I C 0.616 176.709 176.117 -0.041 0.000 0.984 148 I CA 0.213 61.480 61.300 -0.054 0.000 1.250 148 I CB 2.014 39.950 38.000 -0.106 0.000 1.389 148 I HN 0.774 nan 8.210 nan 0.000 0.488 149 T N -0.051 114.493 114.554 -0.017 0.000 3.004 149 T HA 0.136 4.486 4.350 0.000 0.000 0.266 149 T C 0.727 175.375 174.700 -0.086 0.000 0.986 149 T CA -0.078 61.999 62.100 -0.037 0.000 0.902 149 T CB -0.590 68.299 68.868 0.035 0.000 1.118 149 T HN 0.769 nan 8.240 nan 0.000 0.522 150 N N 2.780 121.437 118.700 -0.073 0.000 2.971 150 N HA 0.163 4.903 4.740 0.000 0.000 0.294 150 N C -0.644 174.801 175.510 -0.107 0.000 1.210 150 N CA 0.155 53.164 53.050 -0.068 0.000 1.157 150 N CB -0.029 38.436 38.487 -0.037 0.000 1.450 150 N HN 0.625 nan 8.380 nan 0.000 0.527 151 T N -1.101 113.366 114.554 -0.145 0.000 2.853 151 T HA 0.274 4.624 4.350 0.000 0.000 0.311 151 T C -0.490 174.110 174.700 -0.166 0.000 1.307 151 T CA -1.156 60.838 62.100 -0.177 0.000 1.019 151 T CB 1.074 69.772 68.868 -0.284 0.000 1.264 151 T HN 0.383 nan 8.240 nan 0.000 0.497 152 N N -0.102 118.513 118.700 -0.142 0.000 2.379 152 N HA 0.333 5.073 4.740 0.000 0.000 0.260 152 N C 1.090 176.508 175.510 -0.153 0.000 1.254 152 N CA -0.445 52.533 53.050 -0.119 0.000 0.958 152 N CB -0.380 38.058 38.487 -0.081 0.000 1.208 152 N HN 0.575 nan 8.380 nan 0.000 0.532 153 T N -1.358 113.124 114.554 -0.120 0.000 2.881 153 T HA -0.044 4.306 4.350 0.000 0.000 0.270 153 T C 1.719 176.351 174.700 -0.113 0.000 1.068 153 T CA 1.453 63.479 62.100 -0.124 0.000 1.131 153 T CB -0.900 67.923 68.868 -0.075 0.000 0.871 153 T HN 0.723 nan 8.240 nan 0.000 0.479 154 G N 1.540 110.288 108.800 -0.087 0.000 2.453 154 G HA2 -0.265 3.696 3.960 0.000 0.000 0.215 154 G HA3 -0.265 3.696 3.960 0.000 0.000 0.215 154 G C 1.551 176.402 174.900 -0.081 0.000 1.201 154 G CA 0.897 45.959 45.100 -0.064 0.000 0.784 154 G HN 0.408 nan 8.290 nan 0.000 0.545 155 R N 0.581 121.013 120.500 -0.113 0.000 2.127 155 R HA -0.002 4.339 4.340 0.000 0.000 0.238 155 R C 2.454 178.632 176.300 -0.203 0.000 1.134 155 R CA 1.556 57.574 56.100 -0.137 0.000 0.975 155 R CB -0.195 30.003 30.300 -0.171 0.000 0.865 155 R HN 0.321 nan 8.270 nan 0.000 0.447 156 K N -0.788 119.429 120.400 -0.305 0.000 2.097 156 K HA -0.112 4.208 4.320 0.000 0.000 0.205 156 K C 2.126 178.641 176.600 -0.143 0.000 1.050 156 K CA 1.454 57.448 56.287 -0.489 0.000 0.938 156 K CB -0.075 31.982 32.500 -0.739 0.000 0.718 156 K HN 0.257 nan 8.250 nan 0.000 0.442 157 C N 0.213 119.472 119.300 -0.069 0.000 2.476 157 C HA -0.043 4.418 4.460 0.000 0.000 0.278 157 C C 2.805 177.828 174.990 0.055 0.000 1.274 157 C CA 0.595 59.627 59.018 0.023 0.000 1.713 157 C CB -0.597 27.149 27.740 0.010 0.000 2.039 157 C HN 0.453 nan 8.230 nan 0.000 0.484 158 S N 1.142 116.860 115.700 0.030 0.000 2.377 158 S HA -0.278 4.192 4.470 0.000 0.000 0.224 158 S C 1.835 176.512 174.600 0.129 0.000 1.042 158 S CA 2.028 60.269 58.200 0.068 0.000 1.086 158 S CB -0.493 62.735 63.200 0.048 0.000 0.995 158 S HN 0.553 nan 8.310 nan 0.000 0.428 159 M N 0.671 120.345 119.600 0.123 0.000 2.110 159 M HA -0.169 4.311 4.480 0.000 0.000 0.257 159 M C 2.075 178.539 176.300 0.272 0.000 1.071 159 M CA 1.522 56.956 55.300 0.224 0.000 1.096 159 M CB -0.856 31.898 32.600 0.257 0.000 1.300 159 M HN 0.251 nan 8.290 nan 0.000 0.411 160 I N 0.330 121.069 120.570 0.282 0.000 2.163 160 I HA -0.283 3.887 4.170 0.000 0.000 0.243 160 I C 2.412 178.615 176.117 0.142 0.000 1.085 160 I CA 1.749 63.185 61.300 0.227 0.000 1.347 160 I CB -1.433 36.702 38.000 0.225 0.000 1.044 160 I HN 0.472 nan 8.210 nan 0.000 0.408 161 E N 0.020 120.296 120.200 0.126 0.000 2.058 161 E HA -0.295 4.055 4.350 0.000 0.000 0.194 161 E C 2.395 179.055 176.600 0.099 0.000 0.997 161 E CA 1.383 57.837 56.400 0.091 0.000 0.801 161 E CB -0.238 29.509 29.700 0.079 0.000 0.746 161 E HN 0.508 nan 8.360 nan 0.000 0.450 162 H N 1.333 120.436 119.070 0.054 0.000 2.253 162 H HA -0.161 4.395 4.556 0.000 0.000 0.296 162 H C 2.244 177.585 175.328 0.022 0.000 1.067 162 H CA 2.187 58.257 56.048 0.037 0.000 1.245 162 H CB -0.343 29.445 29.762 0.043 0.000 1.364 162 H HN 0.183 nan 8.280 nan 0.000 0.494 163 I N 1.037 121.744 120.570 0.228 0.000 2.103 163 I HA -0.381 3.790 4.170 0.000 0.000 0.241 163 I C 2.932 179.088 176.117 0.065 0.000 1.036 163 I CA 1.698 63.047 61.300 0.083 0.000 1.300 163 I CB -1.223 36.782 38.000 0.009 0.000 1.010 163 I HN 0.380 nan 8.210 nan 0.000 0.406 164 M N -0.438 119.213 119.600 0.085 0.000 2.279 164 M HA -0.208 4.272 4.480 0.000 0.000 0.264 164 M C 2.302 178.721 176.300 0.198 0.000 1.062 164 M CA 1.476 56.868 55.300 0.153 0.000 1.099 164 M CB -0.328 32.262 32.600 -0.017 0.000 1.394 164 M HN 0.329 nan 8.290 nan 0.000 0.426 165 Q N -0.759 119.066 119.800 0.043 0.000 2.046 165 Q HA -0.158 4.183 4.340 0.000 0.000 0.200 165 Q C 2.253 178.228 176.000 -0.042 0.000 0.975 165 Q CA 1.845 57.641 55.803 -0.011 0.000 0.836 165 Q CB -0.257 28.420 28.738 -0.101 0.000 0.896 165 Q HN 0.480 nan 8.270 nan 0.000 0.428 166 S N 0.433 116.062 115.700 -0.118 0.000 2.383 166 S HA -0.129 4.341 4.470 0.000 0.000 0.229 166 S C 1.821 176.410 174.600 -0.018 0.000 1.030 166 S CA 1.018 59.159 58.200 -0.098 0.000 1.002 166 S CB -0.056 63.072 63.200 -0.121 0.000 0.829 166 S HN 0.281 nan 8.310 nan 0.000 0.467 167 M N 0.194 119.833 119.600 0.065 0.000 2.659 167 M HA 0.139 4.619 4.480 0.000 0.000 0.243 167 M C 0.513 176.747 176.300 -0.110 0.000 1.111 167 M CA 0.647 55.985 55.300 0.063 0.000 1.070 167 M CB -0.596 32.201 32.600 0.328 0.000 1.525 167 M HN 0.421 nan 8.290 nan 0.000 0.517 168 Q N -0.967 118.810 119.800 -0.039 0.000 2.503 168 Q HA -0.181 4.159 4.340 0.000 0.000 0.267 168 Q C -0.672 175.266 176.000 -0.103 0.000 1.030 168 Q CA 0.274 56.027 55.803 -0.084 0.000 1.041 168 Q CB -1.920 26.739 28.738 -0.131 0.000 1.406 168 Q HN 0.361 nan 8.270 nan 0.000 0.524 169 F N 1.454 121.392 119.950 -0.020 0.000 2.444 169 F HA 0.274 4.802 4.527 0.000 0.000 0.331 169 F C -1.221 174.570 175.800 -0.014 0.000 1.167 169 F CA -1.410 56.582 58.000 -0.014 0.000 1.262 169 F CB 0.155 39.150 39.000 -0.008 0.000 1.196 169 F HN -0.075 nan 8.300 nan 0.000 0.583 170 P HA 0.153 nan 4.420 nan 0.000 0.280 170 P C -0.363 176.989 177.300 0.087 0.000 1.244 170 P CA -0.187 62.975 63.100 0.102 0.000 0.784 170 P CB 1.398 33.144 31.700 0.076 0.000 0.913 171 A N 2.986 125.839 122.820 0.055 0.000 2.032 171 A HA -0.220 4.100 4.320 0.000 0.000 0.221 171 A C 2.066 179.669 177.584 0.033 0.000 1.165 171 A CA 1.638 53.699 52.037 0.040 0.000 0.645 171 A CB -0.949 18.068 19.000 0.028 0.000 0.807 171 A HN 0.663 nan 8.150 nan 0.000 0.453 172 E N 0.060 120.281 120.200 0.034 0.000 2.106 172 E HA -0.172 4.178 4.350 0.000 0.000 0.192 172 E C 1.866 178.480 176.600 0.024 0.000 0.984 172 E CA 1.552 57.968 56.400 0.026 0.000 0.806 172 E CB -0.378 29.337 29.700 0.026 0.000 0.750 172 E HN 0.491 nan 8.360 nan 0.000 0.458 173 L N 0.929 122.174 121.223 0.035 0.000 2.068 173 L HA 0.033 4.373 4.340 0.000 0.000 0.204 173 L C 2.444 179.303 176.870 -0.017 0.000 1.076 173 L CA 1.316 56.165 54.840 0.014 0.000 0.753 173 L CB -0.630 41.457 42.059 0.046 0.000 0.910 173 L HN 0.095 nan 8.230 nan 0.000 0.439 174 I N -0.220 120.347 120.570 -0.004 0.000 2.248 174 I HA -0.313 3.857 4.170 0.000 0.000 0.248 174 I C 2.438 178.554 176.117 -0.003 0.000 1.107 174 I CA 1.522 62.812 61.300 -0.018 0.000 1.373 174 I CB -0.404 37.606 38.000 0.016 0.000 1.055 174 I HN 0.414 nan 8.210 nan 0.000 0.418 175 E N 0.947 121.152 120.200 0.009 0.000 2.031 175 E HA -0.225 4.125 4.350 0.000 0.000 0.193 175 E C 2.219 178.825 176.600 0.010 0.000 0.994 175 E CA 1.212 57.620 56.400 0.013 0.000 0.800 175 E CB 0.057 29.766 29.700 0.015 0.000 0.752 175 E HN 0.405 nan 8.360 nan 0.000 0.447 176 K N 0.226 120.629 120.400 0.004 0.000 2.032 176 K HA -0.160 4.160 4.320 0.000 0.000 0.209 176 K C 2.179 178.781 176.600 0.004 0.000 1.048 176 K CA 1.324 57.614 56.287 0.004 0.000 0.927 176 K CB -0.225 32.272 32.500 -0.004 0.000 0.712 176 K HN -0.005 nan 8.250 nan 0.000 0.441 177 V N 1.355 121.257 119.914 -0.020 0.000 2.233 177 V HA -0.361 3.759 4.120 0.000 0.000 0.247 177 V C 2.481 178.596 176.094 0.034 0.000 1.050 177 V CA 1.885 64.170 62.300 -0.025 0.000 1.010 177 V CB -0.538 31.239 31.823 -0.076 0.000 0.637 177 V HN 0.466 nan 8.190 nan 0.000 0.444 178 C N 0.802 120.121 119.300 0.031 0.000 2.411 178 C HA -0.078 4.382 4.460 0.000 0.000 0.279 178 C C 2.821 177.840 174.990 0.048 0.000 1.288 178 C CA 0.645 59.693 59.018 0.049 0.000 1.764 178 C CB -1.828 25.934 27.740 0.038 0.000 1.974 178 C HN 0.733 nan 8.230 nan 0.000 0.498 179 G N 0.382 109.205 108.800 0.039 0.000 2.535 179 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 179 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 179 G C 1.636 176.568 174.900 0.054 0.000 1.122 179 G CA 1.702 46.824 45.100 0.037 0.000 0.769 179 G HN 0.643 nan 8.290 nan 0.000 0.549 180 T N -1.692 112.913 114.554 0.086 0.000 3.037 180 T HA 0.341 4.691 4.350 0.000 0.000 0.251 180 T C 1.340 176.115 174.700 0.125 0.000 1.079 180 T CA -0.419 61.759 62.100 0.130 0.000 1.067 180 T CB 0.038 69.055 68.868 0.250 0.000 0.948 180 T HN 0.150 nan 8.240 nan 0.000 0.496 181 I N 0.000 120.641 120.570 0.118 0.000 2.984 181 I HA 0.000 4.170 4.170 0.000 0.000 0.288 181 I CA 0.000 61.358 61.300 0.097 0.000 1.566 181 I CB 0.000 38.062 38.000 0.103 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494