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 3lnz_1_M DATA FIRST_RESID 27 DATA SEQUENCE LVRPKPLLLK LLKSVGAQKD TYTMKEVLFY LGQYIMTKRL YDEKQQHIVY DATA SEQUENCE CSNDLLGDLF GVPSFSVKEH RKIYTMIYRN LVV 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.912 176.870 0.071 0.000 1.165 27 L CA 0.000 54.874 54.840 0.057 0.000 0.813 27 L CB 0.000 42.073 42.059 0.023 0.000 0.961 28 V N 0.410 120.384 119.914 0.100 0.000 2.881 28 V HA 0.699 4.820 4.120 0.000 0.000 0.316 28 V C -0.458 175.698 176.094 0.103 0.000 1.070 28 V CA -0.815 61.550 62.300 0.108 0.000 0.976 28 V CB 2.066 33.970 31.823 0.134 0.000 1.038 28 V HN 0.844 nan 8.190 nan 0.000 0.446 29 R N 3.077 123.630 120.500 0.088 0.000 2.272 29 R HA 0.526 4.867 4.340 0.000 0.000 0.323 29 R C -2.776 173.572 176.300 0.080 0.000 1.002 29 R CA -2.025 54.119 56.100 0.073 0.000 0.900 29 R CB 1.636 31.963 30.300 0.045 0.000 1.151 29 R HN 0.613 nan 8.270 nan 0.000 0.507 30 P HA 0.023 nan 4.420 nan 0.000 0.268 30 P C -0.773 176.554 177.300 0.045 0.000 1.205 30 P CA -0.009 63.132 63.100 0.069 0.000 0.771 30 P CB 0.751 32.497 31.700 0.077 0.000 0.858 31 K N 4.429 124.849 120.400 0.033 0.000 2.118 31 K HA 0.170 4.491 4.320 0.000 0.000 0.240 31 K C -1.459 175.146 176.600 0.009 0.000 1.035 31 K CA -1.288 55.013 56.287 0.024 0.000 0.899 31 K CB -0.440 32.077 32.500 0.028 0.000 1.085 31 K HN 0.252 nan 8.250 nan 0.000 0.498 32 P HA -0.109 nan 4.420 nan 0.000 0.216 32 P C 0.859 178.147 177.300 -0.021 0.000 1.153 32 P CA 1.214 64.312 63.100 -0.004 0.000 0.848 32 P CB 0.150 31.849 31.700 -0.001 0.000 0.787 33 L N -1.558 119.651 121.223 -0.024 0.000 2.042 33 L HA -0.182 4.158 4.340 0.000 0.000 0.210 33 L C 2.361 179.177 176.870 -0.089 0.000 1.076 33 L CA 1.131 55.941 54.840 -0.049 0.000 0.749 33 L CB -1.009 41.028 42.059 -0.038 0.000 0.893 33 L HN 0.025 nan 8.230 nan 0.000 0.432 34 L N -0.492 120.687 121.223 -0.074 0.000 2.072 34 L HA -0.143 4.198 4.340 0.000 0.000 0.205 34 L C 2.274 179.080 176.870 -0.106 0.000 1.079 34 L CA 1.372 56.147 54.840 -0.108 0.000 0.752 34 L CB -0.415 41.607 42.059 -0.061 0.000 0.906 34 L HN 0.058 nan 8.230 nan 0.000 0.436 35 L N 0.077 121.269 121.223 -0.052 0.000 2.042 35 L HA -0.247 4.093 4.340 0.000 0.000 0.210 35 L C 2.614 179.447 176.870 -0.061 0.000 1.076 35 L CA 2.115 56.936 54.840 -0.031 0.000 0.749 35 L CB -0.737 41.325 42.059 0.006 0.000 0.893 35 L HN 0.383 nan 8.230 nan 0.000 0.432 36 K N -0.753 119.609 120.400 -0.065 0.000 2.097 36 K HA -0.216 4.104 4.320 0.000 0.000 0.206 36 K C 2.211 178.750 176.600 -0.102 0.000 1.049 36 K CA 1.848 58.096 56.287 -0.064 0.000 0.933 36 K CB -0.279 32.190 32.500 -0.051 0.000 0.717 36 K HN 0.459 nan 8.250 nan 0.000 0.442 37 L N 0.824 121.936 121.223 -0.185 0.000 2.005 37 L HA -0.138 4.202 4.340 0.000 0.000 0.207 37 L C 2.101 178.834 176.870 -0.229 0.000 1.072 37 L CA 1.148 55.792 54.840 -0.327 0.000 0.744 37 L CB -0.245 41.441 42.059 -0.623 0.000 0.895 37 L HN 0.221 nan 8.230 nan 0.000 0.433 38 L N 0.111 121.200 121.223 -0.223 0.000 2.043 38 L HA -0.267 4.073 4.340 0.000 0.000 0.212 38 L C 2.760 179.472 176.870 -0.263 0.000 1.075 38 L CA 1.595 56.279 54.840 -0.260 0.000 0.752 38 L CB -0.659 41.200 42.059 -0.333 0.000 0.891 38 L HN 0.289 nan 8.230 nan 0.000 0.432 39 K N -0.015 120.290 120.400 -0.159 0.000 2.097 39 K HA -0.143 4.177 4.320 0.000 0.000 0.206 39 K C 2.260 178.829 176.600 -0.051 0.000 1.049 39 K CA 1.693 57.918 56.287 -0.104 0.000 0.933 39 K CB -0.281 32.188 32.500 -0.052 0.000 0.717 39 K HN 0.418 nan 8.250 nan 0.000 0.442 40 S N 0.858 116.553 115.700 -0.008 0.000 2.469 40 S HA -0.075 4.395 4.470 0.000 0.000 0.238 40 S C 1.730 176.381 174.600 0.085 0.000 0.998 40 S CA 1.083 59.319 58.200 0.060 0.000 0.957 40 S CB -0.429 62.854 63.200 0.138 0.000 0.764 40 S HN 0.190 nan 8.310 nan 0.000 0.514 41 V N -3.559 116.403 119.914 0.080 0.000 3.276 41 V HA 0.805 4.925 4.120 0.000 0.000 0.319 41 V C 1.196 177.357 176.094 0.112 0.000 1.427 41 V CA -0.019 62.357 62.300 0.126 0.000 1.102 41 V CB -0.554 31.408 31.823 0.231 0.000 1.020 41 V HN 0.641 nan 8.190 nan 0.000 0.456 42 G N -0.057 108.746 108.800 0.004 0.000 2.255 42 G HA2 0.010 3.970 3.960 0.000 0.000 0.196 42 G HA3 0.010 3.970 3.960 0.000 0.000 0.196 42 G C 0.463 175.291 174.900 -0.119 0.000 0.998 42 G CA -0.001 45.109 45.100 0.017 0.000 0.656 42 G HN 1.576 nan 8.290 nan 0.000 0.490 43 A N 0.329 122.857 122.820 -0.486 0.000 2.477 43 A HA 0.629 4.950 4.320 0.000 0.000 0.246 43 A C 0.801 178.321 177.584 -0.107 0.000 1.078 43 A CA 0.816 52.500 52.037 -0.589 0.000 0.770 43 A CB 0.251 18.595 19.000 -1.093 0.000 1.011 43 A HN 0.428 nan 8.150 nan 0.000 0.494 44 Q N 1.049 120.890 119.800 0.069 0.000 2.115 44 Q HA 0.198 4.538 4.340 0.000 0.000 0.249 44 Q C -0.682 175.338 176.000 0.034 0.000 0.830 44 Q CA 0.150 55.984 55.803 0.052 0.000 1.104 44 Q CB 0.573 29.338 28.738 0.045 0.000 1.207 44 Q HN 0.755 nan 8.270 nan 0.000 0.464 45 K N -0.631 119.794 120.400 0.042 0.000 2.469 45 K HA 0.264 4.584 4.320 0.000 0.000 0.268 45 K C -0.495 176.017 176.600 -0.145 0.000 1.027 45 K CA -0.726 55.463 56.287 -0.164 0.000 0.893 45 K CB 1.428 33.651 32.500 -0.463 0.000 1.460 45 K HN -0.196 nan 8.250 nan 0.000 0.449 46 D N 0.345 120.640 120.400 -0.175 0.000 2.327 46 D HA -0.028 4.612 4.640 0.000 0.000 0.205 46 D C 0.273 176.505 176.300 -0.114 0.000 0.989 46 D CA 1.048 54.997 54.000 -0.086 0.000 0.873 46 D CB 0.492 41.257 40.800 -0.059 0.000 0.955 46 D HN 0.615 nan 8.370 nan 0.000 0.515 47 T N -2.267 112.096 114.554 -0.319 0.000 2.900 47 T HA 0.648 4.999 4.350 0.000 0.000 0.295 47 T C -1.022 173.375 174.700 -0.506 0.000 1.044 47 T CA -0.763 61.197 62.100 -0.232 0.000 0.995 47 T CB 1.953 70.754 68.868 -0.112 0.000 1.072 47 T HN -0.145 nan 8.240 nan 0.000 0.473 48 Y N 0.062 120.390 120.300 0.046 0.000 2.588 48 Y HA 0.562 5.113 4.550 0.001 0.000 0.343 48 Y C 0.914 176.854 175.900 0.067 0.000 1.065 48 Y CA -0.992 57.150 58.100 0.069 0.000 1.038 48 Y CB 1.907 40.420 38.460 0.088 0.000 1.297 48 Y HN 1.043 nan 8.280 nan 0.000 0.467 49 T N -1.699 113.003 114.554 0.247 0.000 2.855 49 T HA 0.045 4.395 4.350 0.000 0.000 0.314 49 T C 1.117 175.912 174.700 0.158 0.000 1.077 49 T CA -0.463 61.741 62.100 0.172 0.000 1.095 49 T CB 0.599 69.553 68.868 0.144 0.000 0.987 49 T HN 0.792 nan 8.240 nan 0.000 0.546 50 M N 1.303 120.964 119.600 0.101 0.000 2.108 50 M HA -0.071 4.409 4.480 0.000 0.000 0.261 50 M C 2.294 178.598 176.300 0.005 0.000 1.066 50 M CA 1.969 57.302 55.300 0.054 0.000 1.107 50 M CB -0.749 31.892 32.600 0.069 0.000 1.356 50 M HN 0.886 nan 8.290 nan 0.000 0.406 51 K N -0.739 119.657 120.400 -0.007 0.000 2.097 51 K HA -0.197 4.123 4.320 0.000 0.000 0.205 51 K C 1.688 178.234 176.600 -0.090 0.000 1.050 51 K CA 1.913 58.114 56.287 -0.145 0.000 0.938 51 K CB -0.504 31.909 32.500 -0.145 0.000 0.718 51 K HN 0.452 nan 8.250 nan 0.000 0.442 52 E N 0.814 121.102 120.200 0.146 0.000 2.072 52 E HA -0.119 4.231 4.350 0.000 0.000 0.191 52 E C 2.042 178.726 176.600 0.140 0.000 0.985 52 E CA 1.321 57.880 56.400 0.266 0.000 0.801 52 E CB 0.041 29.978 29.700 0.395 0.000 0.750 52 E HN 0.116 nan 8.360 nan 0.000 0.452 53 V N 1.277 121.221 119.914 0.049 0.000 2.295 53 V HA -0.268 3.853 4.120 0.000 0.000 0.246 53 V C 2.261 178.342 176.094 -0.022 0.000 1.049 53 V CA 1.521 63.803 62.300 -0.030 0.000 1.024 53 V CB -0.445 31.358 31.823 -0.033 0.000 0.648 53 V HN 0.291 nan 8.190 nan 0.000 0.447 54 L N -1.563 119.612 121.223 -0.080 0.000 2.083 54 L HA -0.161 4.179 4.340 0.000 0.000 0.209 54 L C 2.489 179.327 176.870 -0.055 0.000 1.083 54 L CA 1.454 56.217 54.840 -0.129 0.000 0.752 54 L CB -0.650 41.265 42.059 -0.239 0.000 0.899 54 L HN 0.233 nan 8.230 nan 0.000 0.433 55 F N -0.251 119.657 119.950 -0.070 0.000 2.065 55 F HA -0.283 4.244 4.527 0.000 0.000 0.298 55 F C 2.475 178.187 175.800 -0.147 0.000 1.112 55 F CA 1.511 59.425 58.000 -0.144 0.000 1.212 55 F CB -1.109 37.750 39.000 -0.234 0.000 0.975 55 F HN -0.026 nan 8.300 nan 0.000 0.476 56 Y N -1.114 119.252 120.300 0.109 0.000 2.314 56 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 56 Y C 2.233 178.160 175.900 0.045 0.000 1.129 56 Y CA 0.783 58.901 58.100 0.029 0.000 1.201 56 Y CB -0.763 37.642 38.460 -0.092 0.000 0.999 56 Y HN 0.008 nan 8.280 nan 0.000 0.541 57 L N -0.133 121.182 121.223 0.153 0.000 2.027 57 L HA -0.013 4.327 4.340 0.000 0.000 0.206 57 L C 2.391 179.358 176.870 0.163 0.000 1.074 57 L CA 2.165 57.066 54.840 0.102 0.000 0.745 57 L CB -1.280 40.785 42.059 0.009 0.000 0.898 57 L HN 0.179 nan 8.230 nan 0.000 0.433 58 G N -1.205 107.670 108.800 0.125 0.000 2.446 58 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 58 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 58 G C 1.515 176.496 174.900 0.135 0.000 1.168 58 G CA 0.897 46.070 45.100 0.122 0.000 0.771 58 G HN 0.552 nan 8.290 nan 0.000 0.551 59 Q N -1.022 118.861 119.800 0.139 0.000 2.096 59 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 59 Q C 2.217 178.308 176.000 0.152 0.000 0.982 59 Q CA 1.660 57.537 55.803 0.122 0.000 0.850 59 Q CB -0.362 28.444 28.738 0.114 0.000 0.901 59 Q HN 0.620 nan 8.270 nan 0.000 0.422 60 Y N 0.552 120.901 120.300 0.082 0.000 2.145 60 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 60 Y C 1.836 177.771 175.900 0.059 0.000 1.145 60 Y CA 1.883 60.018 58.100 0.057 0.000 1.148 60 Y CB -0.195 38.281 38.460 0.027 0.000 0.981 60 Y HN 0.125 nan 8.280 nan 0.000 0.507 61 I N -0.165 120.532 120.570 0.211 0.000 2.194 61 I HA -0.410 3.760 4.170 0.000 0.000 0.246 61 I C 2.441 178.625 176.117 0.112 0.000 1.093 61 I CA 1.884 63.275 61.300 0.151 0.000 1.355 61 I CB -0.343 37.786 38.000 0.214 0.000 1.046 61 I HN 0.367 nan 8.210 nan 0.000 0.413 62 M N -0.618 119.064 119.600 0.136 0.000 2.156 62 M HA -0.142 4.338 4.480 0.000 0.000 0.264 62 M C 2.322 178.666 176.300 0.074 0.000 1.067 62 M CA 1.679 57.095 55.300 0.193 0.000 1.131 62 M CB -0.485 32.190 32.600 0.126 0.000 1.368 62 M HN 0.191 nan 8.290 nan 0.000 0.416 63 T N 0.748 115.287 114.554 -0.024 0.000 2.788 63 T HA -0.107 4.243 4.350 0.000 0.000 0.268 63 T C 1.586 176.201 174.700 -0.140 0.000 1.044 63 T CA 1.119 63.175 62.100 -0.073 0.000 1.139 63 T CB -0.126 68.695 68.868 -0.078 0.000 0.867 63 T HN 0.374 nan 8.240 nan 0.000 0.454 64 K N 0.445 120.697 120.400 -0.247 0.000 2.404 64 K HA 0.231 4.551 4.320 0.000 0.000 0.194 64 K C 0.604 177.084 176.600 -0.199 0.000 1.023 64 K CA -0.189 55.941 56.287 -0.262 0.000 1.094 64 K CB 0.285 32.529 32.500 -0.427 0.000 0.841 64 K HN 0.122 nan 8.250 nan 0.000 0.523 65 R N 1.321 121.717 120.500 -0.175 0.000 3.422 65 R HA -0.169 4.171 4.340 0.000 0.000 0.267 65 R C 0.424 176.483 176.300 -0.402 0.000 1.074 65 R CA -0.053 55.839 56.100 -0.346 0.000 0.718 65 R CB -1.866 28.253 30.300 -0.302 0.000 1.157 65 R HN 0.254 nan 8.270 nan 0.000 0.440 66 L N 0.359 121.457 121.223 -0.208 0.000 2.395 66 L HA -0.023 4.317 4.340 0.000 0.000 0.218 66 L C 1.139 177.998 176.870 -0.019 0.000 1.130 66 L CA 0.382 55.180 54.840 -0.070 0.000 0.826 66 L CB -0.434 41.633 42.059 0.014 0.000 0.941 66 L HN 0.281 nan 8.230 nan 0.000 0.451 67 Y N -0.567 119.734 120.300 0.002 0.000 2.379 67 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 67 Y C 0.160 176.095 175.900 0.057 0.000 1.238 67 Y CA -1.926 56.151 58.100 -0.039 0.000 1.405 67 Y CB -0.161 38.266 38.460 -0.056 0.000 1.310 67 Y HN -0.090 nan 8.280 nan 0.000 0.569 68 D N 1.449 121.945 120.400 0.160 0.000 2.389 68 D HA 0.011 4.651 4.640 0.000 0.000 0.247 68 D C 0.852 177.281 176.300 0.216 0.000 1.128 68 D CA -0.060 54.069 54.000 0.216 0.000 0.884 68 D CB 1.060 41.909 40.800 0.082 0.000 1.194 68 D HN 0.768 nan 8.370 nan 0.000 0.441 69 E N 2.328 122.613 120.200 0.143 0.000 2.150 69 E HA -0.132 4.219 4.350 0.000 0.000 0.193 69 E C 0.931 177.604 176.600 0.120 0.000 0.985 69 E CA 1.447 57.933 56.400 0.144 0.000 0.814 69 E CB 0.296 30.030 29.700 0.056 0.000 0.752 69 E HN 0.301 nan 8.360 nan 0.000 0.466 70 K N -0.453 119.999 120.400 0.087 0.000 2.329 70 K HA 0.180 4.500 4.320 0.000 0.000 0.198 70 K C 0.097 176.731 176.600 0.057 0.000 1.085 70 K CA 0.355 56.679 56.287 0.063 0.000 0.961 70 K CB 0.548 33.077 32.500 0.048 0.000 0.971 70 K HN 0.144 nan 8.250 nan 0.000 0.502 71 Q N 1.504 121.323 119.800 0.033 0.000 2.508 71 Q HA 0.237 4.578 4.340 0.000 0.000 0.247 71 Q C 0.241 176.184 176.000 -0.094 0.000 1.047 71 Q CA -0.141 55.661 55.803 -0.002 0.000 0.783 71 Q CB 1.550 30.249 28.738 -0.065 0.000 1.172 71 Q HN 0.079 nan 8.270 nan 0.000 0.515 72 Q N 0.299 120.120 119.800 0.034 0.000 2.472 72 Q HA -0.113 4.227 4.340 0.000 0.000 0.208 72 Q C 0.992 176.987 176.000 -0.009 0.000 0.958 72 Q CA 0.863 56.681 55.803 0.026 0.000 0.932 72 Q CB 0.145 28.876 28.738 -0.013 0.000 1.007 72 Q HN 0.775 nan 8.270 nan 0.000 0.508 73 H N -1.550 117.502 119.070 -0.030 0.000 2.547 73 H HA 0.176 4.732 4.556 0.000 0.000 0.272 73 H C 0.551 175.807 175.328 -0.121 0.000 0.989 73 H CA -0.090 55.933 56.048 -0.041 0.000 1.214 73 H CB -0.023 29.737 29.762 -0.003 0.000 1.389 73 H HN 0.027 nan 8.280 nan 0.000 0.577 74 I N 2.250 122.445 120.570 -0.626 0.000 2.441 74 I HA 0.173 4.343 4.170 0.000 0.000 0.287 74 I C -0.589 175.179 176.117 -0.582 0.000 1.049 74 I CA -0.710 60.222 61.300 -0.614 0.000 1.381 74 I CB 1.521 39.132 38.000 -0.648 0.000 1.409 74 I HN 0.053 nan 8.210 nan 0.000 0.523 75 V N 6.975 126.423 119.914 -0.777 0.000 2.588 75 V HA 0.332 4.452 4.120 0.000 0.000 0.304 75 V C -0.850 174.852 176.094 -0.653 0.000 1.042 75 V CA -0.765 61.120 62.300 -0.691 0.000 0.877 75 V CB 1.641 32.898 31.823 -0.944 0.000 0.996 75 V HN 0.378 nan 8.190 nan 0.000 0.425 76 Y N 2.068 122.259 120.300 -0.182 0.000 2.320 76 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 76 Y C 0.956 176.843 175.900 -0.022 0.000 1.055 76 Y CA -0.478 57.569 58.100 -0.089 0.000 1.143 76 Y CB 1.396 39.806 38.460 -0.083 0.000 1.193 76 Y HN 0.662 nan 8.280 nan 0.000 0.477 77 C N 0.079 119.484 119.300 0.176 0.000 3.228 77 C HA 0.174 4.635 4.460 0.000 0.000 0.290 77 C C 0.883 175.952 174.990 0.131 0.000 1.301 77 C CA -0.324 58.795 59.018 0.168 0.000 1.703 77 C CB -0.557 27.321 27.740 0.230 0.000 2.141 77 C HN 0.799 nan 8.230 nan 0.000 0.656 78 S N 2.863 118.639 115.700 0.127 0.000 2.546 78 S HA 0.058 4.528 4.470 0.000 0.000 0.290 78 S C 0.624 175.258 174.600 0.057 0.000 1.290 78 S CA 0.400 58.651 58.200 0.086 0.000 1.069 78 S CB -0.001 63.245 63.200 0.076 0.000 0.846 78 S HN 0.700 nan 8.310 nan 0.000 0.495 79 N N 1.337 120.065 118.700 0.046 0.000 2.708 79 N HA -0.201 4.539 4.740 0.000 0.000 0.251 79 N C -0.704 174.828 175.510 0.036 0.000 1.123 79 N CA 1.286 54.355 53.050 0.031 0.000 0.739 79 N CB -1.090 37.405 38.487 0.013 0.000 1.113 79 N HN 0.745 nan 8.380 nan 0.000 0.561 80 D N -0.936 119.497 120.400 0.055 0.000 2.419 80 D HA 0.420 5.060 4.640 0.000 0.000 0.234 80 D C 1.227 177.565 176.300 0.063 0.000 1.014 80 D CA -0.773 53.272 54.000 0.075 0.000 0.919 80 D CB 1.095 41.959 40.800 0.106 0.000 1.366 80 D HN -0.085 nan 8.370 nan 0.000 0.490 81 L N 3.133 124.397 121.223 0.068 0.000 2.081 81 L HA -0.049 4.291 4.340 0.000 0.000 0.212 81 L C 1.580 178.406 176.870 -0.072 0.000 1.080 81 L CA 1.686 56.525 54.840 -0.001 0.000 0.754 81 L CB -0.683 41.363 42.059 -0.021 0.000 0.893 81 L HN 0.645 nan 8.230 nan 0.000 0.433 82 L N 0.039 121.220 121.223 -0.070 0.000 2.046 82 L HA 0.032 4.372 4.340 0.000 0.000 0.208 82 L C 2.406 179.193 176.870 -0.137 0.000 1.077 82 L CA 1.965 56.670 54.840 -0.225 0.000 0.747 82 L CB -1.524 40.439 42.059 -0.159 0.000 0.896 82 L HN 0.315 nan 8.230 nan 0.000 0.432 83 G N -0.623 108.188 108.800 0.019 0.000 2.556 83 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 83 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 83 G C 1.260 176.202 174.900 0.070 0.000 1.156 83 G CA 1.185 46.335 45.100 0.082 0.000 0.766 83 G HN 0.482 nan 8.290 nan 0.000 0.583 84 D N 0.184 120.601 120.400 0.029 0.000 2.144 84 D HA -0.015 4.625 4.640 0.000 0.000 0.200 84 D C 2.626 178.951 176.300 0.042 0.000 0.978 84 D CA 0.424 54.443 54.000 0.031 0.000 0.833 84 D CB -0.206 40.601 40.800 0.011 0.000 0.961 84 D HN 0.336 nan 8.370 nan 0.000 0.470 85 L N -0.551 120.680 121.223 0.012 0.000 2.023 85 L HA -0.027 4.313 4.340 0.000 0.000 0.205 85 L C 2.373 179.397 176.870 0.256 0.000 1.073 85 L CA 0.976 55.848 54.840 0.053 0.000 0.745 85 L CB -0.308 41.688 42.059 -0.106 0.000 0.900 85 L HN -0.013 nan 8.230 nan 0.000 0.435 86 F N -0.617 119.312 119.950 -0.035 0.000 2.512 86 F HA 0.055 4.582 4.527 0.000 0.000 0.296 86 F C 1.774 177.564 175.800 -0.017 0.000 1.110 86 F CA 0.250 58.218 58.000 -0.053 0.000 1.446 86 F CB -0.083 38.863 39.000 -0.090 0.000 1.092 86 F HN 0.301 nan 8.300 nan 0.000 0.554 87 G N 1.543 110.462 108.800 0.198 0.000 2.198 87 G HA2 -0.266 3.695 3.960 0.000 0.000 0.260 87 G HA3 -0.266 3.695 3.960 0.000 0.000 0.260 87 G C -0.188 174.783 174.900 0.119 0.000 1.025 87 G CA 0.380 45.553 45.100 0.121 0.000 0.769 87 G HN 0.439 nan 8.290 nan 0.000 0.507 88 V N -3.968 116.047 119.914 0.169 0.000 2.876 88 V HA 0.875 4.995 4.120 0.000 0.000 0.312 88 V C -0.902 175.301 176.094 0.182 0.000 1.085 88 V CA -1.369 61.029 62.300 0.163 0.000 0.945 88 V CB 2.047 33.984 31.823 0.190 0.000 1.017 88 V HN -0.041 nan 8.190 nan 0.000 0.428 89 P HA 0.044 nan 4.420 nan 0.000 0.221 89 P C 0.459 177.854 177.300 0.159 0.000 1.150 89 P CA 1.507 64.692 63.100 0.141 0.000 0.800 89 P CB 0.230 31.997 31.700 0.111 0.000 0.787 90 S N -1.107 114.688 115.700 0.158 0.000 2.611 90 S HA 0.661 5.131 4.470 0.000 0.000 0.268 90 S C -1.171 173.547 174.600 0.196 0.000 1.156 90 S CA -0.932 57.310 58.200 0.071 0.000 0.817 90 S CB 1.149 64.289 63.200 -0.099 0.000 1.122 90 S HN 0.126 nan 8.310 nan 0.000 0.466 91 F N -1.355 118.590 119.950 -0.010 0.000 2.668 91 F HA 0.862 5.389 4.527 0.000 0.000 0.309 91 F C -0.701 175.100 175.800 0.001 0.000 1.117 91 F CA -0.806 57.209 58.000 0.024 0.000 0.951 91 F CB 1.377 40.429 39.000 0.088 0.000 1.323 91 F HN 0.729 nan 8.300 nan 0.000 0.451 92 S N 1.063 116.907 115.700 0.241 0.000 2.462 92 S HA 0.473 4.943 4.470 0.000 0.000 0.294 92 S C 0.564 175.398 174.600 0.390 0.000 1.144 92 S CA -0.546 57.792 58.200 0.229 0.000 1.088 92 S CB 1.477 64.856 63.200 0.300 0.000 1.009 92 S HN 0.683 nan 8.310 nan 0.000 0.484 93 V N 6.446 126.564 119.914 0.341 0.000 2.568 93 V HA -0.163 3.957 4.120 0.000 0.000 0.253 93 V C 2.232 178.530 176.094 0.340 0.000 1.072 93 V CA 1.808 64.316 62.300 0.346 0.000 1.084 93 V CB -0.674 31.294 31.823 0.242 0.000 0.676 93 V HN 0.836 nan 8.190 nan 0.000 0.469 94 K N 0.179 120.738 120.400 0.265 0.000 2.280 94 K HA -0.123 4.198 4.320 0.000 0.000 0.202 94 K C 0.855 177.550 176.600 0.159 0.000 1.047 94 K CA 0.781 57.155 56.287 0.144 0.000 0.942 94 K CB -0.126 32.351 32.500 -0.039 0.000 0.739 94 K HN 0.563 nan 8.250 nan 0.000 0.457 95 E N 1.006 121.340 120.200 0.223 0.000 1.972 95 E HA 0.007 4.358 4.350 0.000 0.000 0.292 95 E C 0.242 176.979 176.600 0.228 0.000 1.193 95 E CA -0.133 56.367 56.400 0.167 0.000 1.228 95 E CB 0.052 29.836 29.700 0.139 0.000 1.167 95 E HN 0.365 nan 8.360 nan 0.000 0.479 96 H N 0.934 120.048 119.070 0.073 0.000 2.326 96 H HA -0.107 4.450 4.556 0.000 0.000 0.301 96 H C 2.300 177.740 175.328 0.187 0.000 1.081 96 H CA 0.807 56.927 56.048 0.119 0.000 1.334 96 H CB 0.335 30.188 29.762 0.151 0.000 1.385 96 H HN 0.233 nan 8.280 nan 0.000 0.504 97 R N 1.703 122.370 120.500 0.278 0.000 2.083 97 R HA -0.169 4.171 4.340 0.000 0.000 0.237 97 R C 2.358 178.734 176.300 0.127 0.000 1.137 97 R CA 1.882 58.102 56.100 0.200 0.000 0.951 97 R CB -0.061 30.304 30.300 0.107 0.000 0.851 97 R HN 0.132 nan 8.270 nan 0.000 0.434 98 K N 0.263 120.698 120.400 0.059 0.000 2.074 98 K HA -0.164 4.157 4.320 0.000 0.000 0.209 98 K C 1.986 178.483 176.600 -0.172 0.000 1.048 98 K CA 1.945 58.207 56.287 -0.041 0.000 0.926 98 K CB -0.136 32.348 32.500 -0.026 0.000 0.713 98 K HN 0.253 nan 8.250 nan 0.000 0.444 99 I N -0.206 120.258 120.570 -0.177 0.000 2.202 99 I HA -0.273 3.897 4.170 0.000 0.000 0.242 99 I C 1.838 177.715 176.117 -0.400 0.000 1.091 99 I CA 1.275 62.335 61.300 -0.399 0.000 1.368 99 I CB -0.264 37.539 38.000 -0.328 0.000 1.058 99 I HN 0.205 nan 8.210 nan 0.000 0.410 100 Y N 0.893 121.110 120.300 -0.138 0.000 2.224 100 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 100 Y C 2.830 178.730 175.900 0.001 0.000 1.146 100 Y CA 1.720 59.767 58.100 -0.089 0.000 1.182 100 Y CB -0.707 37.800 38.460 0.079 0.000 0.983 100 Y HN 0.140 nan 8.280 nan 0.000 0.524 101 T N 0.043 114.672 114.554 0.126 0.000 2.708 101 T HA -0.235 4.115 4.350 0.000 0.000 0.266 101 T C 1.856 176.514 174.700 -0.070 0.000 1.037 101 T CA 1.763 63.906 62.100 0.071 0.000 1.146 101 T CB -0.339 68.533 68.868 0.007 0.000 0.865 101 T HN 0.313 nan 8.240 nan 0.000 0.435 102 M N 0.187 119.592 119.600 -0.325 0.000 2.175 102 M HA 0.058 4.539 4.480 0.000 0.000 0.264 102 M C 2.182 178.284 176.300 -0.331 0.000 1.063 102 M CA 1.412 56.397 55.300 -0.526 0.000 1.119 102 M CB -0.581 31.229 32.600 -1.315 0.000 1.377 102 M HN 0.195 nan 8.290 nan 0.000 0.415 103 I N -1.086 119.304 120.570 -0.301 0.000 2.179 103 I HA -0.294 3.877 4.170 0.000 0.000 0.242 103 I C 2.062 178.120 176.117 -0.098 0.000 1.088 103 I CA 1.638 62.861 61.300 -0.129 0.000 1.357 103 I CB -0.456 37.395 38.000 -0.248 0.000 1.051 103 I HN 0.196 nan 8.210 nan 0.000 0.409 104 Y N 0.293 120.599 120.300 0.009 0.000 2.352 104 Y HA -0.179 4.371 4.550 0.000 0.000 0.292 104 Y C 2.669 178.576 175.900 0.012 0.000 1.136 104 Y CA 0.933 59.050 58.100 0.029 0.000 1.227 104 Y CB -0.174 38.304 38.460 0.031 0.000 0.991 104 Y HN 0.048 nan 8.280 nan 0.000 0.545 105 R N 0.550 121.123 120.500 0.121 0.000 2.235 105 R HA -0.067 4.273 4.340 0.000 0.000 0.213 105 R C 0.575 176.917 176.300 0.070 0.000 1.059 105 R CA 0.883 57.027 56.100 0.074 0.000 0.997 105 R CB -0.037 30.279 30.300 0.025 0.000 0.884 105 R HN 0.310 nan 8.270 nan 0.000 0.462 106 N N 0.132 118.876 118.700 0.073 0.000 2.273 106 N HA 0.133 4.873 4.740 0.000 0.000 0.231 106 N C -0.879 174.666 175.510 0.058 0.000 1.134 106 N CA 0.194 53.283 53.050 0.065 0.000 0.856 106 N CB 0.892 39.426 38.487 0.080 0.000 1.068 106 N HN 0.126 nan 8.380 nan 0.000 0.510 107 L N 0.554 121.826 121.223 0.082 0.000 2.445 107 L HA 0.472 4.812 4.340 0.000 0.000 0.262 107 L C -0.716 176.219 176.870 0.108 0.000 0.974 107 L CA -0.891 54.008 54.840 0.097 0.000 0.822 107 L CB 2.958 45.095 42.059 0.129 0.000 1.339 107 L HN -0.303 nan 8.230 nan 0.000 0.409 108 V N 3.341 123.308 119.914 0.088 0.000 2.370 108 V HA 0.467 4.587 4.120 0.000 0.000 0.279 108 V C 0.198 176.344 176.094 0.087 0.000 1.029 108 V CA -0.439 61.906 62.300 0.075 0.000 0.870 108 V CB 1.762 33.615 31.823 0.050 0.000 0.984 108 V HN 0.444 nan 8.190 nan 0.000 0.451 109 V N 0.000 119.966 119.914 0.087 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.353 62.300 0.089 0.000 1.235 109 V CB 0.000 31.894 31.823 0.118 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556