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 1ni0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKFRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIYAA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.676 174.600 0.127 0.000 1.055 2 S CA 0.000 58.253 58.200 0.089 0.000 1.107 2 S CB 0.000 63.231 63.200 0.053 0.000 0.593 3 H N -0.154 118.910 119.070 -0.010 0.000 2.865 3 H HA 0.701 5.257 4.556 -0.000 0.000 0.372 3 H C -3.484 171.836 175.328 -0.013 0.000 1.173 3 H CA -1.992 54.050 56.048 -0.011 0.000 1.147 3 H CB -0.125 29.633 29.762 -0.008 0.000 1.805 3 H HN -0.132 nan 8.280 nan 0.000 0.553 4 P HA 0.108 nan 4.420 nan 0.000 0.260 4 P C -0.524 176.476 177.300 -0.500 0.000 1.185 4 P CA 0.517 63.437 63.100 -0.301 0.000 0.763 4 P CB 0.266 31.891 31.700 -0.124 0.000 0.776 5 D N 2.923 123.097 120.400 -0.375 0.000 2.735 5 D HA 0.035 4.675 4.640 -0.000 0.000 0.291 5 D C 0.738 176.962 176.300 -0.127 0.000 1.205 5 D CA -0.370 53.466 54.000 -0.273 0.000 0.777 5 D CB 0.483 41.105 40.800 -0.296 0.000 1.234 5 D HN 0.074 nan 8.370 nan 0.000 0.520 6 L N 2.377 123.541 121.223 -0.097 0.000 2.079 6 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 6 L C 1.305 178.155 176.870 -0.034 0.000 1.081 6 L CA 1.927 56.725 54.840 -0.069 0.000 0.752 6 L CB -0.605 41.418 42.059 -0.060 0.000 0.896 6 L HN 0.085 nan 8.230 nan 0.000 0.433 7 N N 0.044 118.733 118.700 -0.018 0.000 2.166 7 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 7 N C 1.790 177.316 175.510 0.026 0.000 1.019 7 N CA 1.457 54.514 53.050 0.011 0.000 0.856 7 N CB -0.246 38.253 38.487 0.020 0.000 0.993 7 N HN 0.363 nan 8.380 nan 0.000 0.426 8 K N 0.617 121.027 120.400 0.017 0.000 2.116 8 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 8 K C 1.738 178.369 176.600 0.052 0.000 1.052 8 K CA 0.476 56.784 56.287 0.035 0.000 0.952 8 K CB -0.473 32.044 32.500 0.029 0.000 0.729 8 K HN 0.122 nan 8.250 nan 0.000 0.446 9 L N 0.765 122.004 121.223 0.026 0.000 1.994 9 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 9 L C 1.832 178.770 176.870 0.114 0.000 1.071 9 L CA 1.743 56.612 54.840 0.048 0.000 0.745 9 L CB -0.584 41.450 42.059 -0.043 0.000 0.892 9 L HN 0.263 nan 8.230 nan 0.000 0.431 10 L N -0.294 120.973 121.223 0.073 0.000 2.127 10 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 10 L C 2.660 179.617 176.870 0.145 0.000 1.089 10 L CA 1.741 56.645 54.840 0.107 0.000 0.757 10 L CB -0.675 41.420 42.059 0.059 0.000 0.899 10 L HN 0.549 nan 8.230 nan 0.000 0.434 11 E N 0.542 120.816 120.200 0.123 0.000 2.107 11 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 11 E C 2.216 178.927 176.600 0.186 0.000 0.982 11 E CA 0.850 57.328 56.400 0.129 0.000 0.809 11 E CB 0.159 29.910 29.700 0.083 0.000 0.756 11 E HN 0.518 nan 8.360 nan 0.000 0.459 12 L N -0.258 121.082 121.223 0.195 0.000 2.298 12 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 12 L C 2.450 179.498 176.870 0.298 0.000 1.084 12 L CA 0.080 55.053 54.840 0.221 0.000 0.816 12 L CB -0.514 41.639 42.059 0.156 0.000 0.967 12 L HN 0.333 nan 8.230 nan 0.000 0.460 13 W N 3.071 124.432 121.300 0.102 0.000 2.305 13 W HA -0.187 4.473 4.660 -0.000 0.000 0.308 13 W C -0.773 175.797 176.519 0.084 0.000 1.226 13 W CA 1.776 59.178 57.345 0.094 0.000 1.253 13 W CB -1.080 28.419 29.460 0.064 0.000 1.146 13 W HN 0.111 nan 8.180 nan 0.000 0.507 14 P HA -0.189 nan 4.420 nan 0.000 0.216 14 P C 0.796 177.914 177.300 -0.302 0.000 1.153 14 P CA 2.320 65.329 63.100 -0.151 0.000 0.858 14 P CB -0.350 31.280 31.700 -0.117 0.000 0.789 15 H N -1.602 117.413 119.070 -0.092 0.000 2.395 15 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 15 H C 1.862 177.107 175.328 -0.138 0.000 1.070 15 H CA 0.847 56.843 56.048 -0.088 0.000 1.356 15 H CB -0.691 29.038 29.762 -0.056 0.000 1.401 15 H HN 0.010 nan 8.280 nan 0.000 0.524 16 I N 0.651 121.153 120.570 -0.114 0.000 2.142 16 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 16 I C 2.376 178.275 176.117 -0.363 0.000 1.078 16 I CA 1.377 62.549 61.300 -0.214 0.000 1.343 16 I CB -1.085 36.746 38.000 -0.282 0.000 1.046 16 I HN 0.291 nan 8.210 nan 0.000 0.405 17 Q N 0.777 120.184 119.800 -0.656 0.000 2.135 17 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 17 Q C 2.227 178.071 176.000 -0.260 0.000 0.981 17 Q CA 1.949 57.433 55.803 -0.532 0.000 0.856 17 Q CB -0.177 28.211 28.738 -0.584 0.000 0.902 17 Q HN 0.497 nan 8.270 nan 0.000 0.425 18 E N -1.410 118.672 120.200 -0.197 0.000 2.150 18 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 18 E C 1.480 178.052 176.600 -0.048 0.000 0.985 18 E CA 0.830 57.163 56.400 -0.113 0.000 0.814 18 E CB -0.124 29.512 29.700 -0.108 0.000 0.752 18 E HN 0.526 nan 8.360 nan 0.000 0.466 19 Y N 1.160 121.354 120.300 -0.177 0.000 2.263 19 Y HA -0.189 4.361 4.550 -0.000 0.000 0.292 19 Y C 2.324 178.108 175.900 -0.192 0.000 1.130 19 Y CA 1.925 59.931 58.100 -0.158 0.000 1.179 19 Y CB -0.189 38.181 38.460 -0.150 0.000 0.998 19 Y HN 0.080 nan 8.280 nan 0.000 0.532 20 Q N 0.693 120.372 119.800 -0.202 0.000 2.050 20 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 20 Q C 1.826 177.688 176.000 -0.231 0.000 0.980 20 Q CA 2.299 57.925 55.803 -0.294 0.000 0.840 20 Q CB -0.708 27.848 28.738 -0.304 0.000 0.898 20 Q HN 0.552 nan 8.270 nan 0.000 0.424 21 D N -0.612 119.685 120.400 -0.172 0.000 2.126 21 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 21 D C 1.823 178.052 176.300 -0.119 0.000 1.001 21 D CA 1.926 55.853 54.000 -0.123 0.000 0.841 21 D CB -0.264 40.479 40.800 -0.096 0.000 0.949 21 D HN 0.376 nan 8.370 nan 0.000 0.446 22 L N -0.035 121.104 121.223 -0.140 0.000 2.079 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 22 L C 2.599 179.409 176.870 -0.101 0.000 1.081 22 L CA 1.143 55.923 54.840 -0.100 0.000 0.752 22 L CB -0.596 41.357 42.059 -0.178 0.000 0.896 22 L HN 0.155 nan 8.230 nan 0.000 0.433 23 A N 0.291 122.955 122.820 -0.261 0.000 1.865 23 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 23 A C 2.229 179.748 177.584 -0.109 0.000 1.191 23 A CA 1.620 53.518 52.037 -0.231 0.000 0.623 23 A CB -0.804 18.010 19.000 -0.310 0.000 0.826 23 A HN 0.344 nan 8.150 nan 0.000 0.444 24 L N -0.663 120.491 121.223 -0.114 0.000 1.989 24 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 24 L C 2.520 179.342 176.870 -0.080 0.000 1.071 24 L CA 1.976 56.765 54.840 -0.085 0.000 0.749 24 L CB -0.478 41.532 42.059 -0.082 0.000 0.890 24 L HN 0.355 nan 8.230 nan 0.000 0.431 25 K N -1.079 119.268 120.400 -0.087 0.000 2.360 25 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 25 K C 1.223 177.633 176.600 -0.316 0.000 1.046 25 K CA 0.860 57.046 56.287 -0.167 0.000 0.940 25 K CB -0.123 32.283 32.500 -0.156 0.000 0.748 25 K HN 0.473 nan 8.250 nan 0.000 0.465 26 H N -1.512 117.499 119.070 -0.098 0.000 2.674 26 H HA 0.136 4.692 4.556 -0.000 0.000 0.274 26 H C 0.991 176.272 175.328 -0.078 0.000 1.121 26 H CA 0.633 56.628 56.048 -0.088 0.000 1.132 26 H CB 1.385 31.083 29.762 -0.108 0.000 1.606 26 H HN 0.424 nan 8.280 nan 0.000 0.558 27 G N 1.514 110.303 108.800 -0.019 0.000 2.194 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 27 G C 0.206 175.090 174.900 -0.027 0.000 0.987 27 G CA -0.094 44.992 45.100 -0.023 0.000 0.635 27 G HN 0.280 nan 8.290 nan 0.000 0.520 28 I N 1.416 121.962 120.570 -0.040 0.000 2.331 28 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 28 I C 1.397 177.471 176.117 -0.072 0.000 0.998 28 I CA -0.777 60.488 61.300 -0.059 0.000 1.267 28 I CB 1.296 39.243 38.000 -0.088 0.000 1.386 28 I HN 0.042 nan 8.210 nan 0.000 0.476 29 N N 3.274 121.941 118.700 -0.054 0.000 2.173 29 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 29 N C 0.006 175.479 175.510 -0.062 0.000 1.025 29 N CA 1.327 54.348 53.050 -0.048 0.000 0.852 29 N CB 0.348 38.821 38.487 -0.024 0.000 0.998 29 N HN 0.597 nan 8.380 nan 0.000 0.427 30 D N 0.005 120.367 120.400 -0.064 0.000 2.575 30 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 30 D C 1.331 177.553 176.300 -0.130 0.000 1.279 30 D CA -0.429 53.523 54.000 -0.079 0.000 0.925 30 D CB 1.089 41.900 40.800 0.018 0.000 1.261 30 D HN 0.181 nan 8.370 nan 0.000 0.567 31 I N -0.186 120.204 120.570 -0.300 0.000 2.756 31 I HA -0.047 4.123 4.170 -0.000 0.000 0.262 31 I C 0.756 176.790 176.117 -0.138 0.000 1.225 31 I CA 0.643 61.777 61.300 -0.276 0.000 1.472 31 I CB -0.383 37.398 38.000 -0.365 0.000 1.094 31 I HN 0.064 nan 8.210 nan 0.000 0.454 32 F N 1.868 121.843 119.950 0.042 0.000 2.811 32 F HA 0.288 4.815 4.527 -0.000 0.000 0.301 32 F C 0.810 176.630 175.800 0.033 0.000 1.151 32 F CA -0.084 57.945 58.000 0.049 0.000 1.412 32 F CB -0.677 38.366 39.000 0.071 0.000 1.113 32 F HN 0.246 nan 8.300 nan 0.000 0.579 33 Q N -0.796 119.101 119.800 0.162 0.000 2.423 33 Q HA 0.250 4.590 4.340 -0.000 0.000 0.278 33 Q C -0.498 175.538 176.000 0.060 0.000 1.097 33 Q CA -1.044 54.820 55.803 0.102 0.000 0.809 33 Q CB 1.878 30.667 28.738 0.086 0.000 1.391 33 Q HN 0.024 nan 8.270 nan 0.000 0.428 34 D N 2.090 122.523 120.400 0.055 0.000 2.702 34 D HA -0.228 4.411 4.640 -0.000 0.000 0.233 34 D C -0.481 175.847 176.300 0.047 0.000 1.164 34 D CA 0.878 54.907 54.000 0.048 0.000 0.638 34 D CB -0.902 39.920 40.800 0.037 0.000 1.041 34 D HN 0.765 nan 8.370 nan 0.000 0.422 35 N N -2.244 116.478 118.700 0.038 0.000 2.714 35 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 35 N C 1.421 176.908 175.510 -0.039 0.000 1.117 35 N CA 1.050 54.096 53.050 -0.006 0.000 0.719 35 N CB -1.440 37.066 38.487 0.032 0.000 1.081 35 N HN 0.610 nan 8.380 nan 0.000 0.557 36 G N 0.358 109.145 108.800 -0.021 0.000 2.476 36 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 36 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 36 G C 1.541 176.393 174.900 -0.081 0.000 1.164 36 G CA 1.406 46.474 45.100 -0.053 0.000 0.768 36 G HN 0.499 nan 8.290 nan 0.000 0.560 37 G N 0.324 109.100 108.800 -0.041 0.000 2.470 37 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 37 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 37 G C 1.815 176.715 174.900 0.001 0.000 1.121 37 G CA 1.153 46.296 45.100 0.072 0.000 0.766 37 G HN 0.521 nan 8.290 nan 0.000 0.553 38 K N -0.700 119.591 120.400 -0.183 0.000 2.128 38 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 38 K C 2.220 178.660 176.600 -0.266 0.000 1.050 38 K CA 0.191 56.219 56.287 -0.431 0.000 0.966 38 K CB -0.266 31.554 32.500 -1.133 0.000 0.759 38 K HN 0.189 nan 8.250 nan 0.000 0.454 39 L N 1.989 123.144 121.223 -0.113 0.000 2.081 39 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 39 L C 2.056 178.912 176.870 -0.024 0.000 1.080 39 L CA 1.329 56.207 54.840 0.062 0.000 0.754 39 L CB -0.543 41.549 42.059 0.055 0.000 0.893 39 L HN 0.122 nan 8.230 nan 0.000 0.433 40 L N -0.541 120.626 121.223 -0.094 0.000 2.079 40 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 40 L C 2.427 179.210 176.870 -0.144 0.000 1.081 40 L CA 1.835 56.574 54.840 -0.169 0.000 0.752 40 L CB -0.711 41.164 42.059 -0.307 0.000 0.896 40 L HN 0.466 nan 8.230 nan 0.000 0.433 41 Q N -1.402 118.358 119.800 -0.068 0.000 2.124 41 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 41 Q C 2.187 178.111 176.000 -0.128 0.000 0.977 41 Q CA 1.706 57.462 55.803 -0.078 0.000 0.850 41 Q CB -0.285 28.423 28.738 -0.051 0.000 0.901 41 Q HN 0.464 nan 8.270 nan 0.000 0.429 42 V N 1.242 121.117 119.914 -0.065 0.000 2.287 42 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 42 V C 2.122 178.137 176.094 -0.132 0.000 1.053 42 V CA 1.748 63.998 62.300 -0.083 0.000 1.027 42 V CB -0.595 31.235 31.823 0.012 0.000 0.646 42 V HN 0.356 nan 8.190 nan 0.000 0.447 43 L N -0.766 120.376 121.223 -0.134 0.000 2.056 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 43 L C 2.383 179.123 176.870 -0.217 0.000 1.078 43 L CA 1.324 56.068 54.840 -0.160 0.000 0.749 43 L CB -0.736 41.233 42.059 -0.150 0.000 0.901 43 L HN 0.262 nan 8.230 nan 0.000 0.433 44 L N -0.252 120.809 121.223 -0.269 0.000 2.141 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 44 L C 2.507 179.279 176.870 -0.163 0.000 1.094 44 L CA 1.284 55.965 54.840 -0.266 0.000 0.763 44 L CB -0.398 41.513 42.059 -0.248 0.000 0.908 44 L HN 0.250 nan 8.230 nan 0.000 0.437 45 I N -0.036 120.433 120.570 -0.167 0.000 2.286 45 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 45 I C 2.405 178.459 176.117 -0.106 0.000 1.104 45 I CA 1.710 62.921 61.300 -0.149 0.000 1.397 45 I CB -0.199 37.638 38.000 -0.272 0.000 1.072 45 I HN 0.329 nan 8.210 nan 0.000 0.417 46 T N -1.874 112.605 114.554 -0.125 0.000 3.107 46 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 46 T C 1.348 175.986 174.700 -0.103 0.000 1.096 46 T CA 0.264 62.294 62.100 -0.116 0.000 1.012 46 T CB 0.037 68.806 68.868 -0.165 0.000 0.977 46 T HN 0.475 nan 8.240 nan 0.000 0.527 47 G N 1.429 110.180 108.800 -0.081 0.000 2.333 47 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.296 47 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.296 47 G C -0.306 174.583 174.900 -0.018 0.000 1.059 47 G CA 0.307 45.388 45.100 -0.033 0.000 1.050 47 G HN 0.656 nan 8.290 nan 0.000 0.508 48 L N -0.998 120.209 121.223 -0.027 0.000 2.327 48 L HA 0.868 5.208 4.340 -0.000 0.000 0.258 48 L C 0.195 177.117 176.870 0.087 0.000 1.024 48 L CA -1.056 53.783 54.840 -0.001 0.000 0.825 48 L CB 2.604 44.610 42.059 -0.088 0.000 1.386 48 L HN 0.168 nan 8.230 nan 0.000 0.417 49 T N 0.252 114.854 114.554 0.080 0.000 2.912 49 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 49 T C -0.758 173.965 174.700 0.040 0.000 1.052 49 T CA -0.400 61.753 62.100 0.088 0.000 0.996 49 T CB 2.408 71.298 68.868 0.037 0.000 1.070 49 T HN 0.154 nan 8.240 nan 0.000 0.465 50 V N 4.168 124.098 119.914 0.026 0.000 2.488 50 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 50 V C 0.286 176.382 176.094 0.004 0.000 1.046 50 V CA -0.587 61.719 62.300 0.009 0.000 0.986 50 V CB 0.576 32.398 31.823 -0.001 0.000 0.989 50 V HN 0.675 nan 8.190 nan 0.000 0.475 51 L N 8.317 129.544 121.223 0.007 0.000 2.380 51 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 51 L C -0.649 176.221 176.870 0.001 0.000 1.138 51 L CA -1.312 53.530 54.840 0.003 0.000 0.832 51 L CB 0.701 42.765 42.059 0.009 0.000 1.124 51 L HN 0.505 nan 8.230 nan 0.000 0.454 52 P HA -0.142 nan 4.420 nan 0.000 0.223 52 P C 0.741 178.042 177.300 0.002 0.000 1.140 52 P CA 0.468 63.565 63.100 -0.005 0.000 0.783 52 P CB -0.164 31.530 31.700 -0.010 0.000 0.759 53 G N 1.027 109.831 108.800 0.008 0.000 2.391 53 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.234 53 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.234 53 G C 1.226 176.139 174.900 0.021 0.000 1.284 53 G CA -0.432 44.678 45.100 0.016 0.000 0.873 53 G HN 0.010 nan 8.290 nan 0.000 0.549 54 R N 1.326 121.838 120.500 0.020 0.000 2.196 54 R HA -0.224 4.116 4.340 -0.000 0.000 0.259 54 R C 2.480 178.789 176.300 0.016 0.000 1.154 54 R CA 1.966 58.075 56.100 0.015 0.000 0.976 54 R CB -0.667 29.642 30.300 0.015 0.000 0.888 54 R HN 0.929 nan 8.270 nan 0.000 0.453 55 E N -0.081 120.144 120.200 0.041 0.000 2.097 55 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 55 E C 1.385 177.996 176.600 0.020 0.000 1.000 55 E CA 1.559 57.986 56.400 0.045 0.000 0.804 55 E CB -0.518 29.284 29.700 0.170 0.000 0.740 55 E HN 0.464 nan 8.360 nan 0.000 0.454 56 G N 2.215 111.027 108.800 0.020 0.000 2.166 56 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 56 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 56 G C 0.444 175.343 174.900 -0.003 0.000 0.986 56 G CA 0.710 45.813 45.100 0.005 0.000 0.683 56 G HN 0.658 nan 8.290 nan 0.000 0.527 57 N N -0.735 117.964 118.700 -0.003 0.000 2.305 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.248 57 N C -0.748 174.722 175.510 -0.067 0.000 1.290 57 N CA -0.319 52.704 53.050 -0.046 0.000 0.873 57 N CB 0.957 39.400 38.487 -0.073 0.000 1.261 57 N HN 0.204 nan 8.380 nan 0.000 0.504 58 D N 1.542 121.930 120.400 -0.018 0.000 2.344 58 D HA 0.591 5.231 4.640 -0.000 0.000 0.239 58 D C -1.035 175.271 176.300 0.010 0.000 1.064 58 D CA -0.416 53.578 54.000 -0.009 0.000 0.829 58 D CB 1.786 42.598 40.800 0.020 0.000 1.129 58 D HN 0.355 nan 8.370 nan 0.000 0.506 59 A N 2.614 125.456 122.820 0.037 0.000 2.485 59 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 59 A C -1.418 176.253 177.584 0.145 0.000 1.147 59 A CA -0.753 51.327 52.037 0.072 0.000 0.750 59 A CB 1.892 20.922 19.000 0.050 0.000 1.331 59 A HN 0.498 nan 8.150 nan 0.000 0.419 60 V N 0.072 120.067 119.914 0.135 0.000 2.876 60 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 60 V C -0.820 175.376 176.094 0.170 0.000 1.085 60 V CA -0.424 61.976 62.300 0.166 0.000 0.945 60 V CB 1.947 33.819 31.823 0.081 0.000 1.017 60 V HN 1.133 nan 8.190 nan 0.000 0.428 61 D N 2.902 123.442 120.400 0.234 0.000 2.466 61 D HA 0.321 4.961 4.640 -0.000 0.000 0.262 61 D C 1.026 177.391 176.300 0.108 0.000 1.177 61 D CA 0.027 54.141 54.000 0.190 0.000 1.035 61 D CB 1.391 42.399 40.800 0.346 0.000 1.105 61 D HN 0.639 nan 8.370 nan 0.000 0.551 62 N N -0.285 118.463 118.700 0.081 0.000 2.120 62 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 62 N C 0.884 176.425 175.510 0.051 0.000 1.024 62 N CA 1.132 54.214 53.050 0.054 0.000 0.852 62 N CB -0.074 38.439 38.487 0.043 0.000 1.003 62 N HN 0.385 nan 8.380 nan 0.000 0.424 63 A N 0.124 122.982 122.820 0.064 0.000 2.281 63 A HA 0.376 4.696 4.320 -0.000 0.000 0.231 63 A C 1.437 179.047 177.584 0.045 0.000 1.317 63 A CA 0.552 52.619 52.037 0.051 0.000 0.959 63 A CB -1.120 17.913 19.000 0.054 0.000 0.900 63 A HN 0.375 nan 8.150 nan 0.000 0.497 64 G N -1.462 107.367 108.800 0.048 0.000 2.175 64 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 64 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 64 G C 0.307 175.222 174.900 0.024 0.000 0.979 64 G CA 0.470 45.590 45.100 0.033 0.000 0.663 64 G HN 0.566 nan 8.290 nan 0.000 0.533 65 Q N 0.658 120.484 119.800 0.043 0.000 2.304 65 Q HA 0.364 4.704 4.340 -0.000 0.000 0.260 65 Q C 0.545 176.490 176.000 -0.091 0.000 0.965 65 Q CA 0.076 55.850 55.803 -0.049 0.000 0.898 65 Q CB 0.946 29.652 28.738 -0.053 0.000 1.196 65 Q HN 0.719 nan 8.270 nan 0.000 0.402 66 E N 2.350 122.432 120.200 -0.198 0.000 2.349 66 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 66 E C -1.292 175.070 176.600 -0.396 0.000 1.088 66 E CA -0.210 56.106 56.400 -0.139 0.000 0.899 66 E CB 0.659 30.315 29.700 -0.074 0.000 1.044 66 E HN 0.435 nan 8.360 nan 0.000 0.420 67 Y N 0.364 120.657 120.300 -0.012 0.000 2.581 67 Y HA 0.280 4.830 4.550 -0.000 0.000 0.337 67 Y C -0.401 175.398 175.900 -0.169 0.000 1.108 67 Y CA -1.034 57.038 58.100 -0.048 0.000 1.033 67 Y CB 1.927 40.361 38.460 -0.043 0.000 1.318 67 Y HN 0.392 nan 8.280 nan 0.000 0.459 68 E N 2.301 122.371 120.200 -0.216 0.000 2.204 68 E HA 0.498 4.848 4.350 -0.000 0.000 0.276 68 E C -1.307 174.957 176.600 -0.560 0.000 0.974 68 E CA -0.521 55.509 56.400 -0.617 0.000 0.815 68 E CB 1.847 30.584 29.700 -1.606 0.000 1.119 68 E HN 0.580 nan 8.360 nan 0.000 0.393 69 L N 3.023 123.972 121.223 -0.456 0.000 2.325 69 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 69 L C 0.061 176.686 176.870 -0.409 0.000 1.023 69 L CA -0.647 53.982 54.840 -0.351 0.000 0.811 69 L CB 1.122 43.078 42.059 -0.173 0.000 1.249 69 L HN 0.109 nan 8.230 nan 0.000 0.431 70 K N 1.957 122.116 120.400 -0.401 0.000 2.498 70 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 70 K C -1.186 175.415 176.600 0.003 0.000 0.933 70 K CA -0.562 55.562 56.287 -0.272 0.000 0.806 70 K CB 2.414 34.551 32.500 -0.606 0.000 1.301 70 K HN 0.731 nan 8.250 nan 0.000 0.432 71 S N 0.898 116.760 115.700 0.269 0.000 2.588 71 S HA 0.871 5.341 4.470 -0.000 0.000 0.269 71 S C -0.789 173.955 174.600 0.239 0.000 1.157 71 S CA -0.864 57.499 58.200 0.271 0.000 0.824 71 S CB 1.437 64.631 63.200 -0.009 0.000 1.126 71 S HN 0.618 nan 8.310 nan 0.000 0.464 72 I N -1.951 118.626 120.570 0.012 0.000 2.961 72 I HA 0.603 4.773 4.170 -0.000 0.000 0.303 72 I C -1.498 174.604 176.117 -0.025 0.000 1.505 72 I CA -1.048 60.226 61.300 -0.044 0.000 0.964 72 I CB 1.393 39.223 38.000 -0.283 0.000 1.348 72 I HN 0.582 nan 8.210 nan 0.000 0.508 73 N N 1.280 120.011 118.700 0.052 0.000 2.524 73 N HA 0.541 5.281 4.740 -0.000 0.000 0.283 73 N C 1.032 176.548 175.510 0.010 0.000 1.142 73 N CA -0.584 52.523 53.050 0.094 0.000 0.984 73 N CB 1.302 39.850 38.487 0.102 0.000 1.155 73 N HN 0.708 nan 8.380 nan 0.000 0.467 74 I N -0.224 120.366 120.570 0.033 0.000 2.361 74 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 74 I C 1.243 177.356 176.117 -0.006 0.000 1.133 74 I CA 1.210 62.514 61.300 0.006 0.000 1.413 74 I CB -0.582 37.439 38.000 0.035 0.000 1.073 74 I HN 0.596 nan 8.210 nan 0.000 0.424 75 D N 1.244 121.651 120.400 0.011 0.000 2.263 75 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 75 D C 1.024 177.320 176.300 -0.006 0.000 0.971 75 D CA 0.480 54.484 54.000 0.008 0.000 0.867 75 D CB -0.187 40.624 40.800 0.020 0.000 0.929 75 D HN 0.182 nan 8.370 nan 0.000 0.492 76 L N 1.048 122.258 121.223 -0.020 0.000 2.452 76 L HA 0.193 4.533 4.340 -0.000 0.000 0.267 76 L C 0.157 176.993 176.870 -0.056 0.000 1.188 76 L CA 0.067 54.886 54.840 -0.035 0.000 0.821 76 L CB 0.792 42.822 42.059 -0.047 0.000 1.102 76 L HN -0.097 nan 8.230 nan 0.000 0.470 77 T N 4.511 119.042 114.554 -0.040 0.000 2.704 77 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 77 T C 0.383 175.044 174.700 -0.066 0.000 1.000 77 T CA 0.193 62.272 62.100 -0.035 0.000 1.216 77 T CB -0.564 68.295 68.868 -0.015 0.000 0.961 77 T HN 0.484 nan 8.240 nan 0.000 0.515 78 K N 3.238 123.601 120.400 -0.062 0.000 2.323 78 K HA 0.116 4.436 4.320 -0.000 0.000 0.262 78 K C 0.365 176.926 176.600 -0.064 0.000 1.238 78 K CA 0.420 56.658 56.287 -0.082 0.000 1.249 78 K CB -0.784 31.697 32.500 -0.033 0.000 0.805 78 K HN 0.881 nan 8.250 nan 0.000 0.489 79 G N 4.383 113.098 108.800 -0.141 0.000 1.950 79 G HA2 0.111 4.071 3.960 -0.000 0.000 0.231 79 G HA3 0.111 4.071 3.960 -0.000 0.000 0.231 79 G C -1.266 173.606 174.900 -0.046 0.000 1.685 79 G CA -1.056 44.029 45.100 -0.026 0.000 0.922 79 G HN 0.336 nan 8.290 nan 0.000 0.717 80 F N 2.018 122.028 119.950 0.099 0.000 2.438 80 F HA 0.509 5.036 4.527 -0.000 0.000 0.356 80 F C 1.314 177.183 175.800 0.115 0.000 1.099 80 F CA -0.054 58.037 58.000 0.152 0.000 1.185 80 F CB 1.607 40.803 39.000 0.326 0.000 1.115 80 F HN 0.333 nan 8.300 nan 0.000 0.526 81 S N 1.454 117.291 115.700 0.228 0.000 2.564 81 S HA 0.335 4.805 4.470 -0.000 0.000 0.278 81 S C 0.624 175.313 174.600 0.148 0.000 1.333 81 S CA -0.557 57.717 58.200 0.122 0.000 1.048 81 S CB 0.969 64.207 63.200 0.064 0.000 0.900 81 S HN 0.789 nan 8.310 nan 0.000 0.505 82 T N 0.021 114.624 114.554 0.082 0.000 2.886 82 T HA 0.356 4.706 4.350 -0.000 0.000 0.259 82 T C -0.124 174.596 174.700 0.033 0.000 1.125 82 T CA -0.479 61.680 62.100 0.099 0.000 0.988 82 T CB -0.306 68.661 68.868 0.166 0.000 2.203 82 T HN 0.575 nan 8.240 nan 0.000 0.552 83 H N 1.038 120.110 119.070 0.004 0.000 2.767 83 H HA 0.287 4.843 4.556 -0.000 0.000 0.316 83 H C 0.672 176.006 175.328 0.009 0.000 1.059 83 H CA 0.117 56.209 56.048 0.074 0.000 1.461 83 H CB -0.176 29.765 29.762 0.297 0.000 1.475 83 H HN 0.495 nan 8.280 nan 0.000 0.531 84 H N 3.843 122.711 119.070 -0.336 0.000 2.801 84 H HA -0.031 4.525 4.556 -0.000 0.000 0.377 84 H C 0.163 175.360 175.328 -0.220 0.000 1.304 84 H CA 0.612 56.427 56.048 -0.389 0.000 1.451 84 H CB 0.427 29.834 29.762 -0.591 0.000 1.474 84 H HN 0.846 nan 8.280 nan 0.000 0.620 85 H N -0.480 118.669 119.070 0.131 0.000 2.748 85 H HA -0.217 4.339 4.556 -0.000 0.000 0.288 85 H C -0.191 175.205 175.328 0.113 0.000 0.819 85 H CA 0.449 56.571 56.048 0.123 0.000 0.921 85 H CB -1.053 28.797 29.762 0.147 0.000 1.550 85 H HN 0.368 nan 8.280 nan 0.000 0.301 86 M N 3.275 122.959 119.600 0.140 0.000 2.336 86 M HA 0.362 4.842 4.480 -0.000 0.000 0.342 86 M C 0.055 176.406 176.300 0.086 0.000 1.128 86 M CA -0.321 55.021 55.300 0.071 0.000 1.016 86 M CB 1.410 33.936 32.600 -0.124 0.000 1.665 86 M HN 0.774 nan 8.290 nan 0.000 0.445 87 N N 2.697 121.365 118.700 -0.053 0.000 3.116 87 N HA 0.561 5.301 4.740 -0.000 0.000 0.244 87 N C -2.933 172.294 175.510 -0.472 0.000 1.485 87 N CA -1.300 51.511 53.050 -0.397 0.000 0.884 87 N CB 0.444 38.697 38.487 -0.389 0.000 1.415 87 N HN 0.161 nan 8.380 nan 0.000 0.524 88 P HA -0.157 nan 4.420 nan 0.000 0.216 88 P C 1.195 178.297 177.300 -0.329 0.000 1.153 88 P CA 1.192 63.980 63.100 -0.520 0.000 0.858 88 P CB 0.222 31.506 31.700 -0.692 0.000 0.789 89 V N -0.045 119.665 119.914 -0.342 0.000 2.216 89 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 89 V C 2.402 178.330 176.094 -0.276 0.000 1.044 89 V CA 1.806 63.955 62.300 -0.252 0.000 0.995 89 V CB -1.274 30.422 31.823 -0.211 0.000 0.633 89 V HN 0.029 nan 8.190 nan 0.000 0.446 90 I N -0.181 120.204 120.570 -0.308 0.000 2.236 90 I HA -0.314 3.856 4.170 -0.000 0.000 0.249 90 I C 2.388 178.156 176.117 -0.582 0.000 1.102 90 I CA 1.898 62.901 61.300 -0.494 0.000 1.365 90 I CB -0.519 37.217 38.000 -0.441 0.000 1.051 90 I HN 0.290 nan 8.210 nan 0.000 0.420 91 I N 1.062 121.472 120.570 -0.267 0.000 2.226 91 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 91 I C 2.845 178.808 176.117 -0.257 0.000 1.100 91 I CA 1.399 62.625 61.300 -0.122 0.000 1.374 91 I CB -0.529 37.489 38.000 0.029 0.000 1.057 91 I HN 0.203 nan 8.210 nan 0.000 0.413 92 A N 0.906 123.588 122.820 -0.229 0.000 2.019 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 92 A C 2.271 179.745 177.584 -0.183 0.000 1.164 92 A CA 1.496 53.420 52.037 -0.188 0.000 0.644 92 A CB -0.369 18.542 19.000 -0.149 0.000 0.805 92 A HN 0.398 nan 8.150 nan 0.000 0.449 93 K N -1.242 119.006 120.400 -0.254 0.000 2.021 93 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 93 K C 1.658 178.220 176.600 -0.063 0.000 1.047 93 K CA 1.288 57.449 56.287 -0.209 0.000 0.943 93 K CB -0.398 31.904 32.500 -0.330 0.000 0.725 93 K HN 0.384 nan 8.250 nan 0.000 0.439 94 F N 1.807 121.716 119.950 -0.069 0.000 2.095 94 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 94 F C 2.343 178.139 175.800 -0.007 0.000 1.104 94 F CA 0.979 59.027 58.000 0.081 0.000 1.232 94 F CB -0.883 38.274 39.000 0.261 0.000 0.987 94 F HN 0.007 nan 8.300 nan 0.000 0.475 95 R N 0.268 120.652 120.500 -0.194 0.000 2.294 95 R HA -0.213 4.127 4.340 -0.000 0.000 0.250 95 R C 1.804 178.129 176.300 0.042 0.000 1.181 95 R CA 1.254 57.188 56.100 -0.276 0.000 1.016 95 R CB -0.091 30.014 30.300 -0.325 0.000 0.869 95 R HN 0.389 nan 8.270 nan 0.000 0.476 96 Q N -0.385 119.459 119.800 0.073 0.000 2.373 96 Q HA 0.046 4.386 4.340 -0.000 0.000 0.210 96 Q C 0.675 176.735 176.000 0.099 0.000 0.913 96 Q CA 0.631 56.476 55.803 0.069 0.000 0.911 96 Q CB 0.879 29.631 28.738 0.022 0.000 1.040 96 Q HN 0.247 nan 8.270 nan 0.000 0.521 97 V N -0.918 119.104 119.914 0.180 0.000 2.732 97 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 97 V C -2.762 173.499 176.094 0.277 0.000 1.053 97 V CA -2.698 59.683 62.300 0.136 0.000 0.957 97 V CB 1.496 33.365 31.823 0.077 0.000 1.018 97 V HN -0.147 nan 8.190 nan 0.000 0.452 98 P HA 0.290 nan 4.420 nan 0.000 0.272 98 P C -1.470 176.146 177.300 0.526 0.000 1.230 98 P CA 0.112 63.398 63.100 0.309 0.000 0.788 98 P CB 0.321 32.154 31.700 0.221 0.000 0.949 99 W N 1.401 122.788 121.300 0.145 0.000 2.632 99 W HA 0.563 5.223 4.660 -0.000 0.000 0.328 99 W C -0.556 175.952 176.519 -0.018 0.000 1.044 99 W CA -0.057 57.275 57.345 -0.022 0.000 1.225 99 W CB 0.778 30.152 29.460 -0.143 0.000 1.396 99 W HN 0.122 nan 8.180 nan 0.000 0.499 100 I N 3.619 124.163 120.570 -0.044 0.000 2.418 100 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 100 I C -1.063 174.895 176.117 -0.264 0.000 1.008 100 I CA -0.730 60.551 61.300 -0.032 0.000 1.104 100 I CB 0.830 38.787 38.000 -0.071 0.000 1.264 100 I HN 0.067 nan 8.210 nan 0.000 0.438 101 F N 5.474 125.395 119.950 -0.049 0.000 2.427 101 F HA 0.712 5.239 4.527 -0.000 0.000 0.346 101 F C 0.451 176.246 175.800 -0.009 0.000 1.120 101 F CA -0.582 57.287 58.000 -0.218 0.000 1.033 101 F CB 1.622 40.282 39.000 -0.565 0.000 1.126 101 F HN 0.365 nan 8.300 nan 0.000 0.462 102 A N 4.495 127.408 122.820 0.155 0.000 2.342 102 A HA 0.866 5.185 4.320 -0.000 0.000 0.323 102 A C -0.967 176.591 177.584 -0.044 0.000 1.125 102 A CA -0.600 51.439 52.037 0.004 0.000 0.785 102 A CB 0.749 19.629 19.000 -0.200 0.000 1.221 102 A HN 0.721 nan 8.150 nan 0.000 0.463 103 I N 2.447 122.992 120.570 -0.042 0.000 2.389 103 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 103 I C -1.334 174.751 176.117 -0.053 0.000 0.999 103 I CA -0.240 61.032 61.300 -0.047 0.000 1.129 103 I CB 1.334 39.424 38.000 0.150 0.000 1.288 103 I HN 0.587 nan 8.210 nan 0.000 0.444 104 Y N 4.918 125.290 120.300 0.120 0.000 2.387 104 Y HA 0.602 5.152 4.550 -0.000 0.000 0.336 104 Y C 0.202 176.141 175.900 0.065 0.000 1.067 104 Y CA -1.081 57.071 58.100 0.086 0.000 1.114 104 Y CB 1.093 39.596 38.460 0.071 0.000 1.208 104 Y HN 0.401 nan 8.280 nan 0.000 0.458 105 R N 1.597 122.233 120.500 0.227 0.000 2.288 105 R HA 0.518 4.858 4.340 -0.000 0.000 0.326 105 R C 0.658 177.022 176.300 0.106 0.000 0.959 105 R CA 0.506 56.687 56.100 0.135 0.000 0.834 105 R CB 0.472 30.834 30.300 0.104 0.000 1.157 105 R HN 0.989 nan 8.270 nan 0.000 0.470 106 G N 4.514 113.364 108.800 0.084 0.000 2.595 106 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.297 106 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.297 106 G C 0.513 175.432 174.900 0.031 0.000 1.181 106 G CA 0.609 45.739 45.100 0.050 0.000 0.963 106 G HN 0.764 nan 8.290 nan 0.000 0.541 107 I N -0.827 119.744 120.570 0.002 0.000 4.240 107 I HA 0.787 4.957 4.170 -0.000 0.000 0.331 107 I C 0.862 176.935 176.117 -0.073 0.000 1.381 107 I CA 0.590 61.857 61.300 -0.056 0.000 1.136 107 I CB 0.617 38.589 38.000 -0.047 0.000 1.137 107 I HN 0.937 nan 8.210 nan 0.000 0.411 108 A N 1.711 124.532 122.820 0.001 0.000 2.306 108 A HA 0.638 4.958 4.320 -0.000 0.000 0.330 108 A C -0.347 177.318 177.584 0.135 0.000 1.146 108 A CA -0.568 51.490 52.037 0.034 0.000 0.827 108 A CB 1.093 20.124 19.000 0.051 0.000 1.178 108 A HN 0.261 nan 8.150 nan 0.000 0.490 109 I N 1.645 122.307 120.570 0.153 0.000 2.416 109 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 109 I C 0.903 177.189 176.117 0.283 0.000 1.051 109 I CA 0.523 61.992 61.300 0.282 0.000 1.375 109 I CB 1.005 39.076 38.000 0.118 0.000 1.407 109 I HN 0.997 nan 8.210 nan 0.000 0.516 110 E N 6.086 126.454 120.200 0.280 0.000 2.132 110 E HA 0.214 4.564 4.350 -0.000 0.000 0.193 110 E C -0.207 176.538 176.600 0.242 0.000 0.951 110 E CA 0.324 56.864 56.400 0.233 0.000 0.843 110 E CB 0.833 30.630 29.700 0.162 0.000 0.807 110 E HN 0.725 nan 8.360 nan 0.000 0.467 111 A N 0.583 123.529 122.820 0.209 0.000 2.574 111 A HA 0.642 4.962 4.320 -0.000 0.000 0.297 111 A C -1.298 176.323 177.584 0.062 0.000 1.062 111 A CA -0.630 51.476 52.037 0.115 0.000 0.686 111 A CB 1.172 20.162 19.000 -0.017 0.000 1.285 111 A HN 0.144 nan 8.150 nan 0.000 0.403 112 I N 1.322 121.862 120.570 -0.049 0.000 2.466 112 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 112 I C -1.510 174.472 176.117 -0.225 0.000 1.026 112 I CA -0.411 60.867 61.300 -0.038 0.000 1.078 112 I CB 1.842 39.867 38.000 0.041 0.000 1.249 112 I HN 0.648 nan 8.210 nan 0.000 0.429 113 Y N 4.286 124.687 120.300 0.168 0.000 2.446 113 Y HA 0.569 5.119 4.550 -0.000 0.000 0.345 113 Y C -0.049 175.984 175.900 0.222 0.000 0.984 113 Y CA -0.835 57.361 58.100 0.161 0.000 1.058 113 Y CB 2.001 40.531 38.460 0.116 0.000 1.220 113 Y HN 0.419 nan 8.280 nan 0.000 0.455 114 R N 3.958 124.672 120.500 0.357 0.000 2.337 114 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 114 R C -1.917 174.571 176.300 0.313 0.000 0.954 114 R CA -0.384 55.905 56.100 0.315 0.000 0.840 114 R CB 0.463 30.894 30.300 0.218 0.000 1.164 114 R HN 0.680 nan 8.270 nan 0.000 0.472 115 L N 3.450 124.907 121.223 0.389 0.000 2.295 115 L HA 0.381 4.721 4.340 -0.000 0.000 0.285 115 L C 0.022 177.039 176.870 0.244 0.000 1.035 115 L CA -0.699 54.310 54.840 0.282 0.000 0.806 115 L CB 1.687 43.935 42.059 0.316 0.000 1.214 115 L HN 0.650 nan 8.230 nan 0.000 0.426 116 E N 4.983 125.281 120.200 0.163 0.000 2.319 116 E HA 0.232 4.582 4.350 -0.000 0.000 0.268 116 E C -1.464 175.202 176.600 0.110 0.000 1.050 116 E CA -1.692 54.795 56.400 0.146 0.000 0.878 116 E CB 0.976 30.744 29.700 0.114 0.000 1.066 116 E HN 0.269 nan 8.360 nan 0.000 0.406 117 P HA -0.255 nan 4.420 nan 0.000 0.217 117 P C 0.216 177.574 177.300 0.097 0.000 1.151 117 P CA 1.591 64.783 63.100 0.154 0.000 0.849 117 P CB 0.302 32.113 31.700 0.185 0.000 0.787 118 K N 0.377 120.822 120.400 0.075 0.000 2.074 118 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 118 K C 1.587 178.200 176.600 0.022 0.000 1.048 118 K CA 1.551 57.869 56.287 0.052 0.000 0.926 118 K CB -1.170 31.359 32.500 0.049 0.000 0.713 118 K HN 0.255 nan 8.250 nan 0.000 0.444 119 D N -0.136 120.273 120.400 0.015 0.000 2.378 119 D HA -0.042 4.597 4.640 -0.000 0.000 0.227 119 D C 0.867 177.126 176.300 -0.069 0.000 1.012 119 D CA 0.711 54.703 54.000 -0.014 0.000 0.905 119 D CB 0.173 40.984 40.800 0.019 0.000 0.895 119 D HN 0.197 nan 8.370 nan 0.000 0.532 120 L N -0.230 120.878 121.223 -0.192 0.000 2.966 120 L HA 0.127 4.467 4.340 -0.000 0.000 0.262 120 L C 1.995 178.429 176.870 -0.728 0.000 1.165 120 L CA -0.029 54.494 54.840 -0.529 0.000 0.978 120 L CB 0.683 42.194 42.059 -0.913 0.000 1.337 120 L HN -0.188 nan 8.230 nan 0.000 0.563 121 E N 0.795 120.826 120.200 -0.281 0.000 2.118 121 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 121 E C 2.007 178.467 176.600 -0.234 0.000 0.992 121 E CA 1.631 57.958 56.400 -0.122 0.000 0.804 121 E CB -0.011 29.696 29.700 0.012 0.000 0.741 121 E HN 0.441 nan 8.360 nan 0.000 0.458 122 F N 0.103 119.835 119.950 -0.363 0.000 2.095 122 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 122 F C 1.688 177.045 175.800 -0.739 0.000 1.104 122 F CA 1.713 59.428 58.000 -0.474 0.000 1.232 122 F CB -0.363 38.337 39.000 -0.501 0.000 0.987 122 F HN 0.079 nan 8.300 nan 0.000 0.475 123 Y N -1.022 118.847 120.300 -0.718 0.000 2.220 123 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 123 Y C 2.312 177.357 175.900 -1.426 0.000 1.129 123 Y CA 1.738 59.076 58.100 -1.270 0.000 1.161 123 Y CB -1.092 36.552 38.460 -1.361 0.000 0.997 123 Y HN 0.069 nan 8.280 nan 0.000 0.522 124 Y N 0.270 120.184 120.300 -0.644 0.000 2.145 124 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 124 Y C 2.208 177.966 175.900 -0.236 0.000 1.145 124 Y CA 1.014 58.936 58.100 -0.297 0.000 1.148 124 Y CB -1.117 37.289 38.460 -0.089 0.000 0.981 124 Y HN 0.129 nan 8.280 nan 0.000 0.507 125 D N 0.037 120.347 120.400 -0.149 0.000 2.104 125 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 125 D C 2.150 178.317 176.300 -0.223 0.000 0.994 125 D CA 1.498 55.406 54.000 -0.154 0.000 0.830 125 D CB -0.373 40.302 40.800 -0.208 0.000 0.959 125 D HN 0.282 nan 8.370 nan 0.000 0.452 126 K N -0.101 119.993 120.400 -0.510 0.000 2.044 126 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 126 K C 2.079 178.622 176.600 -0.095 0.000 1.049 126 K CA 1.345 57.348 56.287 -0.473 0.000 0.927 126 K CB -0.094 31.897 32.500 -0.849 0.000 0.713 126 K HN 0.156 nan 8.250 nan 0.000 0.443 127 W N 1.604 122.915 121.300 0.018 0.000 2.418 127 W HA -0.044 4.616 4.660 -0.000 0.000 0.292 127 W C 1.877 178.470 176.519 0.124 0.000 1.213 127 W CA 0.420 57.825 57.345 0.100 0.000 1.283 127 W CB -0.777 28.777 29.460 0.157 0.000 1.119 127 W HN 0.244 nan 8.180 nan 0.000 0.542 128 E N 0.306 120.690 120.200 0.307 0.000 2.058 128 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 128 E C 2.142 178.942 176.600 0.334 0.000 0.997 128 E CA 1.282 57.835 56.400 0.255 0.000 0.801 128 E CB -0.443 29.386 29.700 0.215 0.000 0.746 128 E HN 0.273 nan 8.360 nan 0.000 0.450 129 R N 1.338 121.975 120.500 0.229 0.000 2.080 129 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 129 R C 2.223 178.648 176.300 0.209 0.000 1.137 129 R CA 1.658 57.875 56.100 0.195 0.000 0.943 129 R CB 0.032 30.364 30.300 0.054 0.000 0.846 129 R HN -0.019 nan 8.270 nan 0.000 0.431 130 K N -1.008 119.508 120.400 0.193 0.000 2.211 130 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 130 K C 1.716 178.410 176.600 0.157 0.000 1.050 130 K CA 1.311 57.698 56.287 0.167 0.000 0.945 130 K CB -0.204 32.407 32.500 0.185 0.000 0.732 130 K HN 0.314 nan 8.250 nan 0.000 0.451 131 W N 0.557 121.853 121.300 -0.007 0.000 2.355 131 W HA -0.238 4.422 4.660 -0.000 0.000 0.309 131 W C 1.547 177.889 176.519 -0.294 0.000 1.206 131 W CA 1.567 58.809 57.345 -0.172 0.000 1.284 131 W CB -0.267 29.002 29.460 -0.319 0.000 1.145 131 W HN 0.019 nan 8.180 nan 0.000 0.502 132 Y N 0.362 120.734 120.300 0.120 0.000 2.153 132 Y HA -0.127 4.422 4.550 -0.000 0.000 0.289 132 Y C 2.513 178.388 175.900 -0.040 0.000 1.127 132 Y CA 1.807 59.831 58.100 -0.125 0.000 1.131 132 Y CB -1.360 37.134 38.460 0.057 0.000 0.995 132 Y HN -0.124 nan 8.280 nan 0.000 0.505 133 S N 0.357 116.166 115.700 0.182 0.000 3.870 133 S HA 0.079 4.549 4.470 -0.000 0.000 0.198 133 S C 0.113 174.746 174.600 0.056 0.000 1.336 133 S CA 0.576 58.846 58.200 0.116 0.000 1.049 133 S CB -0.856 62.403 63.200 0.099 0.000 1.412 133 S HN 0.687 nan 8.310 nan 0.000 0.448 134 D N -0.835 119.582 120.400 0.028 0.000 2.058 134 D HA 0.183 4.823 4.640 -0.000 0.000 0.537 134 D C 1.051 177.323 176.300 -0.047 0.000 0.886 134 D CA 0.438 54.425 54.000 -0.022 0.000 1.044 134 D CB -0.450 40.313 40.800 -0.062 0.000 1.478 134 D HN 0.636 nan 8.370 nan 0.000 0.480 135 G N -0.134 108.648 108.800 -0.030 0.000 2.273 135 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.162 135 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.162 135 G C -0.144 174.650 174.900 -0.176 0.000 1.006 135 G CA -0.044 44.993 45.100 -0.104 0.000 0.704 135 G HN 0.516 nan 8.290 nan 0.000 0.487 136 H N -0.101 118.583 119.070 -0.644 0.000 2.904 136 H HA -0.102 4.454 4.556 -0.000 0.000 0.333 136 H C 0.347 175.085 175.328 -0.983 0.000 1.271 136 H CA 1.229 56.475 56.048 -1.338 0.000 1.183 136 H CB -1.531 27.566 29.762 -1.110 0.000 1.519 136 H HN 0.734 nan 8.280 nan 0.000 0.441 137 K N 0.710 120.743 120.400 -0.611 0.000 2.259 137 K HA 0.335 4.655 4.320 -0.000 0.000 0.249 137 K C -0.237 176.339 176.600 -0.041 0.000 0.942 137 K CA -1.218 54.943 56.287 -0.210 0.000 0.816 137 K CB 1.840 34.283 32.500 -0.096 0.000 1.155 137 K HN 0.009 nan 8.250 nan 0.000 0.428 138 D N 1.612 122.123 120.400 0.185 0.000 2.525 138 D HA -0.006 4.634 4.640 -0.000 0.000 0.235 138 D C -0.221 176.197 176.300 0.197 0.000 1.137 138 D CA 0.218 54.394 54.000 0.294 0.000 0.868 138 D CB 0.335 41.286 40.800 0.251 0.000 1.180 138 D HN 0.176 nan 8.370 nan 0.000 0.465 139 I N 3.108 123.790 120.570 0.186 0.000 2.322 139 I HA 0.025 4.194 4.170 -0.000 0.000 0.292 139 I C 0.891 177.003 176.117 -0.008 0.000 1.060 139 I CA -0.222 61.118 61.300 0.067 0.000 1.309 139 I CB -0.097 37.915 38.000 0.021 0.000 1.415 139 I HN 0.129 nan 8.210 nan 0.000 0.492 140 N N 6.482 125.172 118.700 -0.017 0.000 2.442 140 N HA -0.005 4.735 4.740 -0.000 0.000 0.265 140 N C 0.383 175.721 175.510 -0.288 0.000 1.138 140 N CA 0.056 53.030 53.050 -0.126 0.000 0.956 140 N CB 0.350 38.807 38.487 -0.050 0.000 1.067 140 N HN 0.618 nan 8.380 nan 0.000 0.474 141 N N 2.588 121.008 118.700 -0.467 0.000 2.722 141 N HA -0.144 4.596 4.740 -0.000 0.000 0.274 141 N C -2.233 173.125 175.510 -0.252 0.000 0.987 141 N CA -0.378 52.411 53.050 -0.434 0.000 0.817 141 N CB 0.024 38.135 38.487 -0.627 0.000 0.921 141 N HN 0.410 nan 8.380 nan 0.000 0.565 142 P HA 0.095 nan 4.420 nan 0.000 0.272 142 P C -0.534 176.750 177.300 -0.027 0.000 1.240 142 P CA 0.233 63.244 63.100 -0.147 0.000 0.791 142 P CB 0.695 32.188 31.700 -0.345 0.000 0.978 143 K N 0.958 121.421 120.400 0.104 0.000 2.267 143 K HA 0.577 4.897 4.320 -0.000 0.000 0.246 143 K C -0.474 176.188 176.600 0.104 0.000 0.954 143 K CA -0.922 55.437 56.287 0.120 0.000 0.824 143 K CB 1.302 33.856 32.500 0.092 0.000 1.167 143 K HN 0.307 nan 8.250 nan 0.000 0.431 144 I N 3.755 124.362 120.570 0.061 0.000 2.420 144 I HA 0.190 4.360 4.170 -0.000 0.000 0.282 144 I C -2.206 173.954 176.117 0.071 0.000 1.019 144 I CA -2.246 58.933 61.300 -0.202 0.000 1.130 144 I CB 1.537 39.360 38.000 -0.296 0.000 1.262 144 I HN 0.307 nan 8.210 nan 0.000 0.454 145 P HA -0.069 nan 4.420 nan 0.000 0.266 145 P C 1.144 178.528 177.300 0.140 0.000 1.193 145 P CA 0.162 63.322 63.100 0.099 0.000 0.770 145 P CB 1.259 33.023 31.700 0.107 0.000 0.836 146 V N 2.055 122.011 119.914 0.071 0.000 2.626 146 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 146 V C 2.410 178.520 176.094 0.027 0.000 1.067 146 V CA 2.258 64.626 62.300 0.114 0.000 1.081 146 V CB -1.270 30.536 31.823 -0.028 0.000 0.686 146 V HN 0.462 nan 8.190 nan 0.000 0.468 147 K N 0.051 120.467 120.400 0.026 0.000 2.044 147 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 147 K C 2.056 178.652 176.600 -0.006 0.000 1.049 147 K CA 2.581 58.867 56.287 -0.001 0.000 0.927 147 K CB -0.986 31.530 32.500 0.027 0.000 0.713 147 K HN 0.676 nan 8.250 nan 0.000 0.443 148 Y N 0.113 120.392 120.300 -0.036 0.000 2.145 148 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 148 Y C 1.924 177.787 175.900 -0.062 0.000 1.145 148 Y CA 1.860 59.974 58.100 0.023 0.000 1.148 148 Y CB -0.334 38.149 38.460 0.039 0.000 0.981 148 Y HN -0.086 nan 8.280 nan 0.000 0.507 149 V N 0.634 120.480 119.914 -0.114 0.000 2.287 149 V HA -0.403 3.717 4.120 -0.000 0.000 0.248 149 V C 2.365 178.098 176.094 -0.601 0.000 1.053 149 V CA 2.427 64.452 62.300 -0.458 0.000 1.027 149 V CB -0.620 30.774 31.823 -0.714 0.000 0.646 149 V HN 0.507 nan 8.190 nan 0.000 0.447 150 M N -0.967 118.265 119.600 -0.613 0.000 2.159 150 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 150 M C 2.197 178.230 176.300 -0.446 0.000 1.063 150 M CA 1.815 56.655 55.300 -0.767 0.000 1.110 150 M CB -0.448 31.906 32.600 -0.411 0.000 1.374 150 M HN 0.284 nan 8.290 nan 0.000 0.411 151 E N -0.102 119.889 120.200 -0.349 0.000 2.006 151 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 151 E C 1.742 178.067 176.600 -0.457 0.000 0.993 151 E CA 1.549 57.720 56.400 -0.382 0.000 0.808 151 E CB -0.217 29.218 29.700 -0.442 0.000 0.764 151 E HN 0.542 nan 8.360 nan 0.000 0.449 152 H N -0.908 117.882 119.070 -0.466 0.000 2.535 152 H HA 0.260 4.816 4.556 -0.000 0.000 0.273 152 H C 0.889 176.082 175.328 -0.224 0.000 0.983 152 H CA 0.744 56.560 56.048 -0.387 0.000 1.238 152 H CB -0.079 29.340 29.762 -0.571 0.000 1.412 152 H HN 0.098 nan 8.280 nan 0.000 0.562 153 G N -0.448 108.286 108.800 -0.111 0.000 2.547 153 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 153 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 153 G C -0.465 174.504 174.900 0.114 0.000 1.211 153 G CA -0.552 44.563 45.100 0.024 0.000 0.950 153 G HN 0.152 nan 8.290 nan 0.000 0.504 154 T N 0.540 115.214 114.554 0.199 0.000 2.758 154 T HA 0.294 4.644 4.350 -0.000 0.000 0.285 154 T C 0.190 175.046 174.700 0.260 0.000 0.981 154 T CA -0.376 61.835 62.100 0.184 0.000 0.965 154 T CB 1.124 70.066 68.868 0.124 0.000 0.927 154 T HN 0.429 nan 8.240 nan 0.000 0.448 155 K N 4.431 124.970 120.400 0.232 0.000 2.349 155 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 155 K C 1.211 177.781 176.600 -0.050 0.000 1.064 155 K CA -0.330 55.935 56.287 -0.037 0.000 0.947 155 K CB 0.163 32.634 32.500 -0.048 0.000 1.007 155 K HN 0.555 nan 8.250 nan 0.000 0.478 156 I N 2.689 123.224 120.570 -0.059 0.000 4.070 156 I HA 0.132 4.302 4.170 -0.000 0.000 0.328 156 I C -0.699 175.441 176.117 0.039 0.000 1.298 156 I CA 0.112 61.416 61.300 0.005 0.000 1.173 156 I CB -0.542 37.481 38.000 0.039 0.000 1.051 156 I HN 0.464 nan 8.210 nan 0.000 0.409 157 Y N 2.422 122.639 120.300 -0.137 0.000 2.442 157 Y HA 0.670 5.220 4.550 -0.000 0.000 0.344 157 Y C 0.374 176.204 175.900 -0.117 0.000 0.976 157 Y CA -0.047 57.991 58.100 -0.104 0.000 1.040 157 Y CB 1.368 39.779 38.460 -0.082 0.000 1.228 157 Y HN 0.474 nan 8.280 nan 0.000 0.451 158 A N 2.757 124.864 122.820 -1.188 0.000 5.818 158 A HA 0.313 4.632 4.320 -0.000 0.000 0.265 158 A C 0.139 177.490 177.584 -0.389 0.000 2.155 158 A CA 1.395 52.873 52.037 -0.931 0.000 0.711 158 A CB -2.250 16.178 19.000 -0.953 0.000 1.085 158 A HN 2.837 nan 8.150 nan 0.000 0.357 159 A N 0.000 122.664 122.820 -0.259 0.000 2.254 159 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 159 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 159 A CB 0.000 18.934 19.000 -0.109 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486