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 1eyu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PXXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 H N 3.941 123.002 119.070 -0.016 0.000 2.803 3 H HA 0.279 4.801 4.556 -0.056 0.000 0.330 3 H C -1.988 173.334 175.328 -0.011 0.000 1.057 3 H CA -0.619 55.422 56.048 -0.013 0.000 1.458 3 H CB 1.501 31.256 29.762 -0.013 0.000 1.470 3 H HN 0.187 nan 8.280 nan 0.000 0.560 4 P HA -0.144 nan 4.420 nan 0.000 0.218 4 P C 0.810 178.217 177.300 0.177 0.000 1.146 4 P CA 1.103 64.255 63.100 0.086 0.000 0.820 4 P CB 0.364 32.056 31.700 -0.012 0.000 0.778 5 D N -1.472 119.141 120.400 0.356 0.000 2.378 5 D HA -0.080 4.527 4.640 -0.057 0.000 0.222 5 D C 1.676 178.016 176.300 0.066 0.000 0.980 5 D CA 0.307 54.392 54.000 0.142 0.000 0.907 5 D CB -0.552 40.256 40.800 0.014 0.000 0.899 5 D HN 0.048 nan 8.370 nan 0.000 0.527 6 L N 0.936 122.204 121.223 0.076 0.000 2.127 6 L HA -0.153 4.153 4.340 -0.057 0.000 0.211 6 L C 1.404 178.291 176.870 0.029 0.000 1.089 6 L CA 1.669 56.528 54.840 0.031 0.000 0.757 6 L CB -0.620 41.453 42.059 0.024 0.000 0.899 6 L HN 0.039 nan 8.230 nan 0.000 0.434 7 N N -1.012 117.710 118.700 0.037 0.000 2.244 7 N HA -0.223 4.483 4.740 -0.057 0.000 0.183 7 N C 1.694 177.229 175.510 0.041 0.000 1.016 7 N CA 0.805 53.874 53.050 0.033 0.000 0.866 7 N CB -0.026 38.478 38.487 0.029 0.000 0.980 7 N HN 0.185 nan 8.380 nan 0.000 0.430 8 K N 2.015 122.441 120.400 0.043 0.000 2.057 8 K HA -0.048 4.238 4.320 -0.057 0.000 0.206 8 K C 1.861 178.501 176.600 0.067 0.000 1.050 8 K CA 0.848 57.161 56.287 0.044 0.000 0.935 8 K CB -0.573 31.948 32.500 0.035 0.000 0.715 8 K HN 0.121 nan 8.250 nan 0.000 0.439 9 L N 0.264 121.531 121.223 0.074 0.000 2.042 9 L HA -0.122 4.184 4.340 -0.057 0.000 0.210 9 L C 2.045 179.027 176.870 0.186 0.000 1.076 9 L CA 1.394 56.313 54.840 0.131 0.000 0.749 9 L CB -0.201 41.908 42.059 0.085 0.000 0.893 9 L HN 0.228 nan 8.230 nan 0.000 0.432 10 L N -0.364 120.924 121.223 0.109 0.000 2.141 10 L HA -0.216 4.090 4.340 -0.057 0.000 0.209 10 L C 2.614 179.574 176.870 0.149 0.000 1.094 10 L CA 1.552 56.463 54.840 0.119 0.000 0.763 10 L CB -0.626 41.461 42.059 0.045 0.000 0.908 10 L HN 0.460 nan 8.230 nan 0.000 0.437 11 E N 0.786 121.046 120.200 0.100 0.000 2.072 11 E HA -0.206 4.111 4.350 -0.057 0.000 0.191 11 E C 2.240 178.878 176.600 0.064 0.000 0.985 11 E CA 1.043 57.481 56.400 0.064 0.000 0.801 11 E CB 0.042 29.761 29.700 0.031 0.000 0.750 11 E HN 0.506 nan 8.360 nan 0.000 0.452 12 L N 0.059 121.343 121.223 0.102 0.000 2.341 12 L HA -0.041 4.265 4.340 -0.057 0.000 0.214 12 L C 2.393 179.355 176.870 0.153 0.000 1.115 12 L CA 0.115 55.008 54.840 0.088 0.000 0.820 12 L CB -0.453 41.663 42.059 0.095 0.000 0.944 12 L HN 0.380 nan 8.230 nan 0.000 0.452 13 W N 3.089 124.425 121.300 0.060 0.000 2.317 13 W HA -0.187 4.440 4.660 -0.056 0.000 0.318 13 W C -0.523 176.064 176.519 0.113 0.000 1.227 13 W CA 2.084 59.483 57.345 0.089 0.000 1.269 13 W CB -1.279 28.224 29.460 0.071 0.000 1.155 13 W HN 0.126 nan 8.180 nan 0.000 0.484 14 P HA -0.222 nan 4.420 nan 0.000 0.216 14 P C 1.045 178.393 177.300 0.080 0.000 1.154 14 P CA 2.209 65.382 63.100 0.122 0.000 0.865 14 P CB -0.533 31.277 31.700 0.183 0.000 0.789 15 H N -0.961 118.061 119.070 -0.081 0.000 2.423 15 H HA 0.020 4.542 4.556 -0.056 0.000 0.297 15 H C 2.118 177.359 175.328 -0.145 0.000 1.075 15 H CA 0.879 56.876 56.048 -0.085 0.000 1.342 15 H CB -1.127 28.603 29.762 -0.053 0.000 1.395 15 H HN 0.126 nan 8.280 nan 0.000 0.530 16 I N -0.172 120.299 120.570 -0.165 0.000 2.286 16 I HA -0.232 3.904 4.170 -0.057 0.000 0.245 16 I C 2.446 178.304 176.117 -0.432 0.000 1.104 16 I CA 1.108 62.215 61.300 -0.322 0.000 1.397 16 I CB -0.071 37.591 38.000 -0.564 0.000 1.072 16 I HN 0.166 nan 8.210 nan 0.000 0.417 17 Q N 1.317 120.766 119.800 -0.585 0.000 2.124 17 Q HA -0.225 4.081 4.340 -0.057 0.000 0.202 17 Q C 1.924 177.814 176.000 -0.183 0.000 0.977 17 Q CA 1.744 57.324 55.803 -0.372 0.000 0.850 17 Q CB -0.120 28.484 28.738 -0.224 0.000 0.901 17 Q HN 0.473 nan 8.270 nan 0.000 0.429 18 E N -1.251 118.867 120.200 -0.136 0.000 2.110 18 E HA -0.207 4.109 4.350 -0.057 0.000 0.193 18 E C 1.571 178.130 176.600 -0.068 0.000 0.988 18 E CA 1.077 57.419 56.400 -0.096 0.000 0.804 18 E CB -0.245 29.377 29.700 -0.130 0.000 0.745 18 E HN 0.409 nan 8.360 nan 0.000 0.458 19 Y N 1.702 121.881 120.300 -0.201 0.000 2.200 19 Y HA -0.252 4.264 4.550 -0.057 0.000 0.290 19 Y C 2.451 178.238 175.900 -0.189 0.000 1.137 19 Y CA 1.907 59.898 58.100 -0.182 0.000 1.163 19 Y CB -0.256 38.095 38.460 -0.182 0.000 0.988 19 Y HN -0.028 nan 8.280 nan 0.000 0.518 20 Q N 0.484 120.127 119.800 -0.262 0.000 2.124 20 Q HA -0.183 4.124 4.340 -0.057 0.000 0.202 20 Q C 1.581 177.441 176.000 -0.233 0.000 0.977 20 Q CA 2.284 57.898 55.803 -0.316 0.000 0.850 20 Q CB -0.406 28.165 28.738 -0.279 0.000 0.901 20 Q HN 0.409 nan 8.270 nan 0.000 0.429 21 D N -0.211 120.089 120.400 -0.167 0.000 2.144 21 D HA -0.138 4.468 4.640 -0.057 0.000 0.199 21 D C 1.727 177.960 176.300 -0.113 0.000 0.984 21 D CA 0.956 54.888 54.000 -0.113 0.000 0.834 21 D CB -0.222 40.531 40.800 -0.078 0.000 0.955 21 D HN 0.298 nan 8.370 nan 0.000 0.465 22 L N 0.780 121.917 121.223 -0.143 0.000 2.093 22 L HA -0.012 4.295 4.340 -0.057 0.000 0.208 22 L C 2.077 178.887 176.870 -0.100 0.000 1.085 22 L CA 1.515 56.297 54.840 -0.097 0.000 0.755 22 L CB -0.735 41.245 42.059 -0.133 0.000 0.904 22 L HN -0.037 nan 8.230 nan 0.000 0.435 23 A N -0.671 121.981 122.820 -0.281 0.000 1.902 23 A HA -0.154 4.132 4.320 -0.057 0.000 0.217 23 A C 2.228 179.745 177.584 -0.111 0.000 1.181 23 A CA 1.649 53.538 52.037 -0.246 0.000 0.623 23 A CB -0.929 17.848 19.000 -0.371 0.000 0.818 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 L N 0.180 121.331 121.223 -0.120 0.000 2.042 24 L HA -0.190 4.116 4.340 -0.057 0.000 0.210 24 L C 2.364 179.192 176.870 -0.069 0.000 1.076 24 L CA 2.591 57.380 54.840 -0.085 0.000 0.749 24 L CB -0.866 41.143 42.059 -0.083 0.000 0.893 24 L HN 0.571 nan 8.230 nan 0.000 0.432 25 K N -1.199 119.160 120.400 -0.068 0.000 2.211 25 K HA -0.194 4.093 4.320 -0.057 0.000 0.204 25 K C 1.125 177.589 176.600 -0.226 0.000 1.047 25 K CA 1.139 57.353 56.287 -0.122 0.000 0.935 25 K CB -0.054 32.385 32.500 -0.102 0.000 0.728 25 K HN 0.516 nan 8.250 nan 0.000 0.452 26 H N -1.102 117.911 119.070 -0.094 0.000 2.487 26 H HA 0.125 4.646 4.556 -0.058 0.000 0.290 26 H C 0.569 175.851 175.328 -0.077 0.000 1.081 26 H CA 0.516 56.515 56.048 -0.083 0.000 1.116 26 H CB 0.884 30.589 29.762 -0.094 0.000 1.560 26 H HN 0.524 nan 8.280 nan 0.000 0.548 27 G N 1.591 110.381 108.800 -0.017 0.000 2.143 27 G HA2 -0.269 3.657 3.960 -0.057 0.000 0.248 27 G HA3 -0.269 3.657 3.960 -0.057 0.000 0.248 27 G C 0.126 175.007 174.900 -0.031 0.000 0.991 27 G CA 0.014 45.099 45.100 -0.026 0.000 0.689 27 G HN 0.368 nan 8.290 nan 0.000 0.522 28 I N 0.714 121.258 120.570 -0.045 0.000 2.355 28 I HA 0.287 4.423 4.170 -0.057 0.000 0.288 28 I C 0.832 176.900 176.117 -0.082 0.000 0.999 28 I CA -1.036 60.225 61.300 -0.066 0.000 1.163 28 I CB 1.411 39.356 38.000 -0.091 0.000 1.316 28 I HN -0.099 nan 8.210 nan 0.000 0.454 29 N N 3.206 121.867 118.700 -0.064 0.000 2.409 29 N HA -0.046 4.660 4.740 -0.057 0.000 0.179 29 N C -0.132 175.336 175.510 -0.070 0.000 1.032 29 N CA 0.948 53.962 53.050 -0.059 0.000 0.898 29 N CB 0.097 38.563 38.487 -0.035 0.000 0.971 29 N HN 0.546 nan 8.380 nan 0.000 0.441 30 D N -0.407 119.944 120.400 -0.082 0.000 2.470 30 D HA 0.116 4.722 4.640 -0.057 0.000 0.233 30 D C 0.983 177.205 176.300 -0.130 0.000 1.372 30 D CA -0.374 53.572 54.000 -0.090 0.000 0.994 30 D CB 1.027 41.817 40.800 -0.017 0.000 1.377 30 D HN 0.010 nan 8.370 nan 0.000 0.586 31 I N -0.559 119.844 120.570 -0.279 0.000 2.830 31 I HA 0.061 4.197 4.170 -0.057 0.000 0.263 31 I C 0.582 176.624 176.117 -0.125 0.000 1.230 31 I CA 0.578 61.706 61.300 -0.287 0.000 1.480 31 I CB -0.237 37.494 38.000 -0.449 0.000 1.095 31 I HN 0.046 nan 8.210 nan 0.000 0.455 32 F N 1.977 121.939 119.950 0.020 0.000 2.645 32 F HA 0.429 4.922 4.527 -0.056 0.000 0.300 32 F C 0.610 176.418 175.800 0.014 0.000 1.115 32 F CA -0.492 57.523 58.000 0.026 0.000 1.355 32 F CB -0.636 38.394 39.000 0.050 0.000 1.026 32 F HN 0.213 nan 8.300 nan 0.000 0.536 33 Q N -0.882 119.008 119.800 0.151 0.000 2.416 33 Q HA 0.258 4.564 4.340 -0.057 0.000 0.281 33 Q C -0.692 175.334 176.000 0.044 0.000 1.067 33 Q CA -0.867 54.987 55.803 0.086 0.000 0.809 33 Q CB 2.272 31.048 28.738 0.065 0.000 1.418 33 Q HN -0.021 nan 8.270 nan 0.000 0.411 34 D N 1.504 121.921 120.400 0.030 0.000 2.811 34 D HA -0.196 4.410 4.640 -0.057 0.000 0.231 34 D C -0.470 175.833 176.300 0.005 0.000 1.157 34 D CA 1.073 55.080 54.000 0.011 0.000 0.716 34 D CB -0.985 39.816 40.800 0.001 0.000 1.077 34 D HN 0.693 nan 8.370 nan 0.000 0.428 35 N N -2.427 116.279 118.700 0.010 0.000 2.714 35 N HA -0.210 4.496 4.740 -0.057 0.000 0.250 35 N C 1.433 176.936 175.510 -0.011 0.000 1.117 35 N CA 1.168 54.212 53.050 -0.011 0.000 0.719 35 N CB -1.280 37.190 38.487 -0.028 0.000 1.081 35 N HN 0.590 nan 8.380 nan 0.000 0.557 36 G N 0.208 109.006 108.800 -0.003 0.000 2.574 36 G HA2 -0.269 3.657 3.960 -0.057 0.000 0.220 36 G HA3 -0.269 3.657 3.960 -0.057 0.000 0.220 36 G C 1.556 176.430 174.900 -0.043 0.000 1.173 36 G CA 1.562 46.641 45.100 -0.036 0.000 0.772 36 G HN 0.526 nan 8.290 nan 0.000 0.585 37 G N 0.123 108.928 108.800 0.009 0.000 2.432 37 G HA2 -0.105 3.821 3.960 -0.057 0.000 0.219 37 G HA3 -0.105 3.821 3.960 -0.057 0.000 0.219 37 G C 1.838 176.815 174.900 0.129 0.000 1.135 37 G CA 1.133 46.307 45.100 0.123 0.000 0.767 37 G HN 0.506 nan 8.290 nan 0.000 0.550 38 K N -0.629 119.786 120.400 0.025 0.000 2.137 38 K HA 0.164 4.450 4.320 -0.057 0.000 0.202 38 K C 2.279 178.924 176.600 0.076 0.000 1.052 38 K CA 0.356 56.645 56.287 0.003 0.000 0.961 38 K CB -0.163 32.151 32.500 -0.310 0.000 0.741 38 K HN 0.257 nan 8.250 nan 0.000 0.452 39 L N 1.620 122.856 121.223 0.022 0.000 2.083 39 L HA -0.143 4.163 4.340 -0.057 0.000 0.209 39 L C 2.024 178.885 176.870 -0.014 0.000 1.083 39 L CA 1.307 56.154 54.840 0.012 0.000 0.752 39 L CB -0.450 41.600 42.059 -0.014 0.000 0.899 39 L HN 0.071 nan 8.230 nan 0.000 0.433 40 L N -0.262 120.936 121.223 -0.042 0.000 2.012 40 L HA -0.266 4.040 4.340 -0.057 0.000 0.210 40 L C 2.598 179.421 176.870 -0.077 0.000 1.073 40 L CA 2.290 57.067 54.840 -0.105 0.000 0.748 40 L CB -0.888 41.052 42.059 -0.197 0.000 0.891 40 L HN 0.585 nan 8.230 nan 0.000 0.431 41 Q N -1.126 118.685 119.800 0.019 0.000 2.061 41 Q HA -0.200 4.106 4.340 -0.057 0.000 0.204 41 Q C 2.091 178.058 176.000 -0.055 0.000 0.984 41 Q CA 2.582 58.394 55.803 0.015 0.000 0.846 41 Q CB -0.125 28.680 28.738 0.111 0.000 0.902 41 Q HN 0.477 nan 8.270 nan 0.000 0.421 42 V N 0.934 120.839 119.914 -0.016 0.000 2.407 42 V HA -0.274 3.812 4.120 -0.057 0.000 0.248 42 V C 2.278 178.320 176.094 -0.088 0.000 1.055 42 V CA 1.501 63.767 62.300 -0.057 0.000 1.049 42 V CB -0.495 31.332 31.823 0.008 0.000 0.662 42 V HN 0.406 nan 8.190 nan 0.000 0.455 43 L N -0.833 120.342 121.223 -0.080 0.000 2.056 43 L HA -0.140 4.166 4.340 -0.057 0.000 0.207 43 L C 2.371 179.175 176.870 -0.109 0.000 1.078 43 L CA 1.420 56.208 54.840 -0.086 0.000 0.749 43 L CB -0.484 41.530 42.059 -0.075 0.000 0.901 43 L HN 0.302 nan 8.230 nan 0.000 0.433 44 L N -0.608 120.525 121.223 -0.151 0.000 2.156 44 L HA -0.174 4.132 4.340 -0.057 0.000 0.208 44 L C 2.404 179.206 176.870 -0.113 0.000 1.095 44 L CA 1.133 55.880 54.840 -0.156 0.000 0.770 44 L CB -0.232 41.715 42.059 -0.188 0.000 0.914 44 L HN 0.259 nan 8.230 nan 0.000 0.439 45 I N -0.288 120.201 120.570 -0.136 0.000 2.277 45 I HA -0.202 3.934 4.170 -0.057 0.000 0.243 45 I C 2.609 178.668 176.117 -0.097 0.000 1.094 45 I CA 1.707 62.916 61.300 -0.151 0.000 1.393 45 I CB -0.212 37.598 38.000 -0.316 0.000 1.078 45 I HN 0.335 nan 8.210 nan 0.000 0.417 46 T N -2.209 112.285 114.554 -0.101 0.000 3.067 46 T HA 0.157 4.473 4.350 -0.057 0.000 0.261 46 T C 1.641 176.301 174.700 -0.066 0.000 1.110 46 T CA 0.667 62.718 62.100 -0.081 0.000 1.113 46 T CB 0.293 69.095 68.868 -0.111 0.000 0.917 46 T HN 0.528 nan 8.240 nan 0.000 0.499 47 G N 1.214 109.980 108.800 -0.056 0.000 2.176 47 G HA2 -0.216 3.710 3.960 -0.057 0.000 0.253 47 G HA3 -0.216 3.710 3.960 -0.057 0.000 0.253 47 G C 0.025 174.909 174.900 -0.026 0.000 0.979 47 G CA 0.183 45.266 45.100 -0.029 0.000 0.641 47 G HN 0.638 nan 8.290 nan 0.000 0.530 48 L N 1.183 122.373 121.223 -0.054 0.000 2.464 48 L HA 0.590 4.896 4.340 -0.057 0.000 0.264 48 L C 1.204 178.072 176.870 -0.003 0.000 1.199 48 L CA 0.529 55.342 54.840 -0.045 0.000 0.818 48 L CB 0.851 42.847 42.059 -0.105 0.000 1.102 48 L HN 0.443 nan 8.230 nan 0.000 0.473 49 T N -1.263 113.302 114.554 0.019 0.000 2.906 49 T HA 0.641 4.957 4.350 -0.057 0.000 0.295 49 T C -0.580 174.136 174.700 0.026 0.000 1.061 49 T CA -0.846 61.274 62.100 0.033 0.000 1.000 49 T CB 1.830 70.719 68.868 0.034 0.000 1.103 49 T HN 0.425 nan 8.240 nan 0.000 0.486 50 V N 1.951 121.878 119.914 0.021 0.000 2.435 50 V HA 0.745 4.831 4.120 -0.057 0.000 0.290 50 V C 0.147 176.243 176.094 0.003 0.000 1.030 50 V CA -1.234 61.071 62.300 0.009 0.000 0.881 50 V CB 0.815 32.637 31.823 -0.001 0.000 0.983 50 V HN 1.006 nan 8.190 nan 0.000 0.445 51 L N 3.480 124.704 121.223 0.001 0.000 2.399 51 L HA 0.755 5.061 4.340 -0.057 0.000 0.266 51 L C -1.392 175.471 176.870 -0.010 0.000 1.114 51 L CA -1.283 53.554 54.840 -0.004 0.000 0.804 51 L CB -0.641 41.418 42.059 -0.000 0.000 1.146 51 L HN 0.626 nan 8.230 nan 0.000 0.451 57 N N 0.566 119.236 118.700 -0.050 0.000 2.346 57 N HA 0.208 4.914 4.740 -0.057 0.000 0.225 57 N C -0.477 174.997 175.510 -0.061 0.000 1.144 57 N CA -0.147 52.871 53.050 -0.052 0.000 0.837 57 N CB 0.348 38.800 38.487 -0.058 0.000 1.069 57 N HN 0.412 nan 8.380 nan 0.000 0.487 58 D N 0.648 121.016 120.400 -0.053 0.000 2.399 58 D HA 0.397 5.003 4.640 -0.057 0.000 0.241 58 D C 0.092 176.391 176.300 -0.001 0.000 1.133 58 D CA 0.298 54.275 54.000 -0.040 0.000 0.890 58 D CB 0.968 41.748 40.800 -0.034 0.000 1.201 58 D HN 0.247 nan 8.370 nan 0.000 0.432 59 A N 0.926 123.773 122.820 0.045 0.000 2.532 59 A HA 0.781 5.067 4.320 -0.057 0.000 0.290 59 A C -1.022 176.659 177.584 0.162 0.000 1.143 59 A CA -0.667 51.412 52.037 0.070 0.000 0.728 59 A CB 1.472 20.490 19.000 0.031 0.000 1.317 59 A HN 0.496 nan 8.150 nan 0.000 0.414 60 V N -0.840 119.157 119.914 0.138 0.000 2.876 60 V HA 0.789 4.875 4.120 -0.057 0.000 0.312 60 V C -0.868 175.325 176.094 0.165 0.000 1.085 60 V CA -0.663 61.747 62.300 0.183 0.000 0.945 60 V CB 1.679 33.558 31.823 0.093 0.000 1.017 60 V HN 1.064 nan 8.190 nan 0.000 0.428 61 D N 1.783 122.324 120.400 0.234 0.000 2.529 61 D HA 0.220 4.826 4.640 -0.057 0.000 0.273 61 D C 0.890 177.248 176.300 0.097 0.000 1.197 61 D CA -0.219 53.870 54.000 0.149 0.000 1.070 61 D CB 0.402 41.328 40.800 0.210 0.000 1.134 61 D HN 0.747 nan 8.370 nan 0.000 0.590 62 N N -1.184 117.557 118.700 0.068 0.000 2.519 62 N HA -0.124 4.582 4.740 -0.057 0.000 0.186 62 N C 1.174 176.712 175.510 0.047 0.000 1.062 62 N CA 1.054 54.133 53.050 0.048 0.000 0.910 62 N CB -0.133 38.375 38.487 0.035 0.000 0.958 62 N HN 0.385 nan 8.380 nan 0.000 0.445 63 A N -0.754 122.103 122.820 0.063 0.000 2.308 63 A HA 0.565 4.851 4.320 -0.057 0.000 0.217 63 A C 1.675 179.285 177.584 0.042 0.000 1.216 63 A CA 0.189 52.256 52.037 0.049 0.000 0.864 63 A CB -0.315 18.717 19.000 0.054 0.000 0.902 63 A HN 0.542 nan 8.150 nan 0.000 0.499 64 G N -0.979 107.852 108.800 0.052 0.000 2.176 64 G HA2 -0.244 3.682 3.960 -0.057 0.000 0.232 64 G HA3 -0.244 3.682 3.960 -0.057 0.000 0.232 64 G C 0.222 175.136 174.900 0.023 0.000 0.986 64 G CA 0.327 45.448 45.100 0.035 0.000 0.643 64 G HN 0.772 nan 8.290 nan 0.000 0.522 65 Q N 1.361 121.180 119.800 0.031 0.000 2.286 65 Q HA 0.537 4.843 4.340 -0.057 0.000 0.267 65 Q C 0.348 176.272 176.000 -0.127 0.000 1.028 65 Q CA 0.072 55.830 55.803 -0.075 0.000 0.901 65 Q CB 0.486 29.157 28.738 -0.111 0.000 1.183 65 Q HN 0.546 nan 8.270 nan 0.000 0.392 66 E N 3.207 123.293 120.200 -0.189 0.000 2.343 66 E HA 0.279 4.595 4.350 -0.057 0.000 0.269 66 E C -1.224 175.173 176.600 -0.338 0.000 1.047 66 E CA -0.341 55.984 56.400 -0.125 0.000 0.874 66 E CB 0.537 30.198 29.700 -0.065 0.000 1.033 66 E HN 0.662 nan 8.360 nan 0.000 0.409 67 Y N 0.837 121.123 120.300 -0.023 0.000 2.553 67 Y HA 0.232 4.819 4.550 0.061 0.000 0.347 67 Y C -0.600 175.202 175.900 -0.163 0.000 1.019 67 Y CA -1.108 56.962 58.100 -0.050 0.000 1.032 67 Y CB 1.872 40.312 38.460 -0.032 0.000 1.284 67 Y HN 0.501 nan 8.280 nan 0.000 0.466 68 E N 1.599 121.694 120.200 -0.175 0.000 2.197 68 E HA 0.555 4.871 4.350 -0.057 0.000 0.281 68 E C -2.035 174.298 176.600 -0.444 0.000 0.995 68 E CA -0.408 55.679 56.400 -0.522 0.000 0.808 68 E CB 0.838 29.737 29.700 -1.336 0.000 1.093 68 E HN 0.484 nan 8.360 nan 0.000 0.394 69 L N 4.926 125.952 121.223 -0.330 0.000 2.313 69 L HA 0.484 4.790 4.340 -0.057 0.000 0.283 69 L C -0.450 176.275 176.870 -0.241 0.000 1.013 69 L CA -0.484 54.213 54.840 -0.238 0.000 0.816 69 L CB 1.361 43.352 42.059 -0.113 0.000 1.236 69 L HN 0.450 nan 8.230 nan 0.000 0.419 70 K N 1.646 121.899 120.400 -0.245 0.000 2.328 70 K HA 0.749 5.035 4.320 -0.057 0.000 0.246 70 K C -0.881 175.852 176.600 0.222 0.000 0.955 70 K CA -0.607 55.640 56.287 -0.067 0.000 0.817 70 K CB 2.323 34.700 32.500 -0.205 0.000 1.208 70 K HN 0.454 nan 8.250 nan 0.000 0.432 71 S N 1.562 117.498 115.700 0.392 0.000 2.569 71 S HA 0.768 5.204 4.470 -0.057 0.000 0.280 71 S C -1.346 173.512 174.600 0.429 0.000 1.111 71 S CA -0.784 57.705 58.200 0.482 0.000 0.887 71 S CB 1.023 64.370 63.200 0.245 0.000 1.095 71 S HN 0.584 nan 8.310 nan 0.000 0.476 72 I N 2.967 123.726 120.570 0.315 0.000 2.841 72 I HA 0.462 4.598 4.170 -0.057 0.000 0.298 72 I C -1.719 174.432 176.117 0.056 0.000 1.304 72 I CA -0.670 60.610 61.300 -0.032 0.000 1.019 72 I CB 2.095 39.700 38.000 -0.659 0.000 1.282 72 I HN 0.678 nan 8.210 nan 0.000 0.432 73 N N 7.202 125.904 118.700 0.004 0.000 2.527 73 N HA 0.244 4.950 4.740 -0.057 0.000 0.236 73 N C 0.373 175.884 175.510 0.001 0.000 0.999 73 N CA -0.182 52.898 53.050 0.050 0.000 0.935 73 N CB 1.061 39.561 38.487 0.022 0.000 1.132 73 N HN 0.804 nan 8.380 nan 0.000 0.511 74 I N 1.790 122.369 120.570 0.016 0.000 3.083 74 I HA -0.131 4.005 4.170 -0.057 0.000 0.273 74 I C 0.288 176.406 176.117 0.002 0.000 1.297 74 I CA 0.757 62.050 61.300 -0.012 0.000 1.452 74 I CB 0.265 38.270 38.000 0.008 0.000 1.078 74 I HN 0.414 nan 8.210 nan 0.000 0.484 75 D N 0.206 120.617 120.400 0.017 0.000 2.323 75 D HA -0.003 4.603 4.640 -0.057 0.000 0.209 75 D C 2.003 178.305 176.300 0.003 0.000 0.973 75 D CA 0.901 54.910 54.000 0.015 0.000 0.874 75 D CB 0.405 41.220 40.800 0.025 0.000 0.930 75 D HN 0.370 nan 8.370 nan 0.000 0.521 76 L N -1.333 119.887 121.223 -0.005 0.000 2.435 76 L HA 0.155 4.461 4.340 -0.057 0.000 0.195 76 L C 1.094 177.951 176.870 -0.021 0.000 1.072 76 L CA 0.405 55.238 54.840 -0.011 0.000 0.833 76 L CB 0.489 42.540 42.059 -0.013 0.000 1.081 76 L HN -0.134 nan 8.230 nan 0.000 0.485 77 T N -1.436 113.096 114.554 -0.038 0.000 2.883 77 T HA 0.511 4.827 4.350 -0.057 0.000 0.296 77 T C 0.195 174.851 174.700 -0.073 0.000 1.117 77 T CA 0.152 62.224 62.100 -0.048 0.000 1.006 77 T CB 2.150 70.988 68.868 -0.051 0.000 1.191 77 T HN 0.003 nan 8.240 nan 0.000 0.508 78 K N 0.571 120.936 120.400 -0.058 0.000 2.353 78 K HA 0.556 4.842 4.320 -0.057 0.000 0.195 78 K C 0.813 177.368 176.600 -0.076 0.000 1.031 78 K CA 0.431 56.682 56.287 -0.061 0.000 1.079 78 K CB 0.215 32.704 32.500 -0.018 0.000 0.857 78 K HN 0.938 nan 8.250 nan 0.000 0.535 79 G N -0.264 108.491 108.800 -0.076 0.000 2.542 79 G HA2 0.578 4.504 3.960 -0.057 0.000 0.311 79 G HA3 0.578 4.504 3.960 -0.057 0.000 0.311 79 G C -1.013 173.869 174.900 -0.031 0.000 1.298 79 G CA -0.656 44.431 45.100 -0.022 0.000 0.973 79 G HN 0.145 nan 8.290 nan 0.000 0.487 80 F N 1.282 121.302 119.950 0.118 0.000 2.443 80 F HA 0.332 4.831 4.527 -0.047 0.000 0.353 80 F C 1.357 177.255 175.800 0.162 0.000 1.101 80 F CA 0.245 58.364 58.000 0.199 0.000 1.226 80 F CB 1.429 40.667 39.000 0.396 0.000 1.140 80 F HN 0.237 nan 8.300 nan 0.000 0.557 81 S N 1.081 116.966 115.700 0.307 0.000 2.585 81 S HA 0.272 4.708 4.470 -0.057 0.000 0.273 81 S C 0.871 175.625 174.600 0.257 0.000 1.339 81 S CA -0.010 58.303 58.200 0.187 0.000 1.028 81 S CB 1.212 64.475 63.200 0.105 0.000 0.906 81 S HN 0.841 nan 8.310 nan 0.000 0.528 82 T N -0.932 113.734 114.554 0.187 0.000 3.463 82 T HA 0.277 4.593 4.350 -0.057 0.000 0.203 82 T C -0.171 174.710 174.700 0.303 0.000 0.955 82 T CA -0.137 62.139 62.100 0.294 0.000 1.230 82 T CB -0.104 68.893 68.868 0.215 0.000 1.392 82 T HN 0.618 nan 8.240 nan 0.000 0.361 83 H N -0.293 118.841 119.070 0.107 0.000 2.954 83 H HA 0.391 4.912 4.556 -0.058 0.000 0.361 83 H C -0.039 175.321 175.328 0.054 0.000 1.122 83 H CA -0.353 55.757 56.048 0.103 0.000 1.217 83 H CB 2.024 31.838 29.762 0.087 0.000 1.776 83 H HN 0.561 nan 8.280 nan 0.000 0.533 84 H N 2.115 121.156 119.070 -0.049 0.000 2.457 84 H HA 0.018 4.539 4.556 -0.057 0.000 0.294 84 H C 0.077 175.428 175.328 0.039 0.000 1.064 84 H CA 1.012 57.072 56.048 0.020 0.000 1.330 84 H CB 0.496 30.281 29.762 0.038 0.000 1.395 84 H HN 0.400 nan 8.280 nan 0.000 0.541 85 H N -0.041 119.365 119.070 0.559 0.000 2.439 85 H HA 0.083 4.604 4.556 -0.058 0.000 0.230 85 H C -0.776 174.593 175.328 0.068 0.000 1.420 85 H CA -0.543 55.677 56.048 0.287 0.000 1.305 85 H CB 0.185 30.067 29.762 0.201 0.000 1.667 85 H HN 0.244 nan 8.280 nan 0.000 0.515 86 M N 3.397 123.027 119.600 0.050 0.000 2.269 86 M HA 0.042 4.488 4.480 -0.057 0.000 0.350 86 M C -0.260 175.957 176.300 -0.139 0.000 1.429 86 M CA 0.309 55.525 55.300 -0.141 0.000 1.063 86 M CB -0.189 32.281 32.600 -0.217 0.000 1.841 86 M HN 0.598 nan 8.290 nan 0.000 0.455 87 N N 4.004 122.501 118.700 -0.339 0.000 3.106 87 N HA 0.588 5.295 4.740 -0.057 0.000 0.253 87 N C -2.933 172.154 175.510 -0.705 0.000 1.506 87 N CA -1.525 51.099 53.050 -0.711 0.000 0.876 87 N CB 0.286 38.369 38.487 -0.674 0.000 1.452 87 N HN 0.177 nan 8.380 nan 0.000 0.542 88 P HA -0.111 nan 4.420 nan 0.000 0.217 88 P C 1.198 178.238 177.300 -0.434 0.000 1.148 88 P CA 0.866 63.602 63.100 -0.608 0.000 0.828 88 P CB 0.233 31.518 31.700 -0.691 0.000 0.783 89 V N -0.264 119.378 119.914 -0.453 0.000 2.343 89 V HA -0.212 3.874 4.120 -0.057 0.000 0.247 89 V C 2.311 178.194 176.094 -0.351 0.000 1.051 89 V CA 1.544 63.647 62.300 -0.328 0.000 1.036 89 V CB -0.984 30.671 31.823 -0.280 0.000 0.654 89 V HN 0.045 nan 8.190 nan 0.000 0.451 90 I N -0.336 119.959 120.570 -0.458 0.000 2.286 90 I HA -0.154 3.982 4.170 -0.057 0.000 0.245 90 I C 2.330 178.060 176.117 -0.645 0.000 1.104 90 I CA 1.695 62.626 61.300 -0.614 0.000 1.397 90 I CB -0.898 36.616 38.000 -0.810 0.000 1.072 90 I HN 0.260 nan 8.210 nan 0.000 0.417 91 I N 1.086 121.408 120.570 -0.413 0.000 2.361 91 I HA -0.249 3.887 4.170 -0.057 0.000 0.251 91 I C 2.725 178.684 176.117 -0.262 0.000 1.133 91 I CA 1.156 62.310 61.300 -0.243 0.000 1.413 91 I CB -0.409 37.544 38.000 -0.079 0.000 1.073 91 I HN 0.108 nan 8.210 nan 0.000 0.424 92 A N 1.154 123.834 122.820 -0.234 0.000 1.902 92 A HA -0.231 4.055 4.320 -0.057 0.000 0.217 92 A C 2.304 179.816 177.584 -0.120 0.000 1.181 92 A CA 1.724 53.664 52.037 -0.163 0.000 0.623 92 A CB -0.395 18.515 19.000 -0.149 0.000 0.818 92 A HN 0.341 nan 8.150 nan 0.000 0.443 93 K N -1.212 119.104 120.400 -0.140 0.000 2.025 93 K HA -0.091 4.195 4.320 -0.057 0.000 0.207 93 K C 1.909 178.573 176.600 0.106 0.000 1.049 93 K CA 1.593 57.850 56.287 -0.049 0.000 0.933 93 K CB -0.447 31.999 32.500 -0.090 0.000 0.714 93 K HN 0.681 nan 8.250 nan 0.000 0.438 94 Y N 1.056 121.351 120.300 -0.008 0.000 2.114 94 Y HA -0.259 4.254 4.550 -0.062 0.000 0.282 94 Y C 2.493 178.421 175.900 0.047 0.000 1.165 94 Y CA 0.698 58.885 58.100 0.145 0.000 1.148 94 Y CB -0.088 38.477 38.460 0.175 0.000 0.972 94 Y HN 0.062 nan 8.280 nan 0.000 0.504 95 R N -0.008 120.433 120.500 -0.098 0.000 2.200 95 R HA -0.233 4.073 4.340 -0.057 0.000 0.234 95 R C 2.619 178.978 176.300 0.098 0.000 1.127 95 R CA 1.401 57.470 56.100 -0.052 0.000 0.989 95 R CB -0.469 29.766 30.300 -0.110 0.000 0.869 95 R HN 0.489 nan 8.270 nan 0.000 0.459 96 Q N 0.603 120.457 119.800 0.091 0.000 2.230 96 Q HA 0.029 4.335 4.340 -0.057 0.000 0.202 96 Q C 1.122 177.169 176.000 0.079 0.000 0.963 96 Q CA 1.442 57.287 55.803 0.070 0.000 0.866 96 Q CB -0.210 28.551 28.738 0.038 0.000 0.931 96 Q HN 0.297 nan 8.270 nan 0.000 0.452 97 V N -4.326 115.677 119.914 0.148 0.000 3.040 97 V HA 0.837 4.923 4.120 -0.057 0.000 0.312 97 V C -3.246 173.000 176.094 0.253 0.000 1.115 97 V CA -3.182 59.178 62.300 0.099 0.000 0.998 97 V CB 2.174 34.007 31.823 0.016 0.000 1.042 97 V HN 0.119 nan 8.190 nan 0.000 0.433 98 P HA 0.411 nan 4.420 nan 0.000 0.276 98 P C -1.605 176.027 177.300 0.553 0.000 1.261 98 P CA -0.045 63.246 63.100 0.319 0.000 0.800 98 P CB 0.396 32.233 31.700 0.229 0.000 1.066 99 W N 0.231 121.621 121.300 0.149 0.000 2.736 99 W HA 0.431 5.040 4.660 -0.085 0.000 0.335 99 W C -0.792 175.702 176.519 -0.041 0.000 1.059 99 W CA -0.293 57.026 57.345 -0.044 0.000 1.226 99 W CB 0.805 30.073 29.460 -0.320 0.000 1.416 99 W HN 0.065 nan 8.180 nan 0.000 0.505 100 I N 3.973 124.554 120.570 0.018 0.000 2.330 100 I HA 0.272 4.408 4.170 -0.057 0.000 0.289 100 I C -0.931 175.098 176.117 -0.147 0.000 1.001 100 I CA -1.243 60.063 61.300 0.010 0.000 1.193 100 I CB -0.060 37.902 38.000 -0.064 0.000 1.345 100 I HN 0.150 nan 8.210 nan 0.000 0.461 101 F N 4.718 124.705 119.950 0.061 0.000 2.411 101 F HA 0.626 5.118 4.527 -0.059 0.000 0.352 101 F C 0.638 176.551 175.800 0.187 0.000 1.123 101 F CA -0.612 57.349 58.000 -0.065 0.000 1.044 101 F CB 1.662 40.440 39.000 -0.369 0.000 1.135 101 F HN 0.493 nan 8.300 nan 0.000 0.461 102 A N 5.258 128.352 122.820 0.456 0.000 2.304 102 A HA 0.819 5.105 4.320 -0.057 0.000 0.323 102 A C -0.635 177.301 177.584 0.587 0.000 1.195 102 A CA -0.575 51.720 52.037 0.431 0.000 0.826 102 A CB 0.452 19.677 19.000 0.375 0.000 1.184 102 A HN 0.754 nan 8.150 nan 0.000 0.496 103 I N 2.103 122.905 120.570 0.388 0.000 2.404 103 I HA 0.436 4.572 4.170 -0.057 0.000 0.293 103 I C -1.093 175.090 176.117 0.110 0.000 0.992 103 I CA -0.350 61.148 61.300 0.329 0.000 1.149 103 I CB 1.346 39.534 38.000 0.312 0.000 1.315 103 I HN 0.656 nan 8.210 nan 0.000 0.446 104 Y N 4.380 124.754 120.300 0.123 0.000 2.570 104 Y HA 0.571 5.086 4.550 -0.058 0.000 0.345 104 Y C -0.073 175.860 175.900 0.055 0.000 1.014 104 Y CA -0.933 57.219 58.100 0.088 0.000 1.063 104 Y CB 2.001 40.505 38.460 0.072 0.000 1.272 104 Y HN 0.324 nan 8.280 nan 0.000 0.477 105 R N 1.525 122.155 120.500 0.217 0.000 2.407 105 R HA 0.452 4.758 4.340 -0.057 0.000 0.298 105 R C 0.293 176.677 176.300 0.141 0.000 1.166 105 R CA 0.217 56.394 56.100 0.130 0.000 1.006 105 R CB 0.951 31.302 30.300 0.084 0.000 1.145 105 R HN 0.994 nan 8.270 nan 0.000 0.538 106 G N 2.748 111.619 108.800 0.119 0.000 2.536 106 G HA2 -0.355 3.571 3.960 -0.057 0.000 0.277 106 G HA3 -0.355 3.571 3.960 -0.057 0.000 0.277 106 G C 0.547 175.522 174.900 0.125 0.000 1.155 106 G CA 0.373 45.525 45.100 0.086 0.000 0.960 106 G HN 0.641 nan 8.290 nan 0.000 0.544 107 I N -0.499 120.151 120.570 0.134 0.000 4.025 107 I HA 0.734 4.871 4.170 -0.057 0.000 0.336 107 I C 1.093 177.406 176.117 0.327 0.000 1.390 107 I CA 0.543 61.949 61.300 0.177 0.000 1.099 107 I CB 0.481 38.523 38.000 0.069 0.000 1.049 107 I HN 0.876 nan 8.210 nan 0.000 0.394 108 A N 2.450 125.423 122.820 0.255 0.000 2.343 108 A HA 0.474 4.760 4.320 -0.057 0.000 0.305 108 A C -0.075 177.555 177.584 0.076 0.000 1.308 108 A CA -0.422 51.708 52.037 0.155 0.000 0.949 108 A CB -0.047 19.008 19.000 0.091 0.000 1.148 108 A HN 0.514 nan 8.150 nan 0.000 0.545 109 I N 1.935 122.433 120.570 -0.120 0.000 2.618 109 I HA 0.100 4.236 4.170 -0.057 0.000 0.284 109 I C 0.936 176.974 176.117 -0.131 0.000 1.146 109 I CA 0.337 61.310 61.300 -0.545 0.000 1.425 109 I CB 0.926 38.561 38.000 -0.607 0.000 1.383 109 I HN 0.884 nan 8.210 nan 0.000 0.562 110 E N 5.305 125.448 120.200 -0.094 0.000 2.256 110 E HA 0.446 4.762 4.350 -0.057 0.000 0.198 110 E C -0.460 176.209 176.600 0.116 0.000 0.908 110 E CA 0.520 56.947 56.400 0.046 0.000 0.915 110 E CB 0.627 30.357 29.700 0.050 0.000 0.890 110 E HN 0.741 nan 8.360 nan 0.000 0.484 111 A N -0.398 122.516 122.820 0.157 0.000 2.586 111 A HA 0.655 4.941 4.320 -0.057 0.000 0.290 111 A C -1.672 176.058 177.584 0.242 0.000 1.086 111 A CA -0.712 51.451 52.037 0.210 0.000 0.665 111 A CB 0.887 19.986 19.000 0.165 0.000 1.279 111 A HN 0.065 nan 8.150 nan 0.000 0.423 112 I N 0.321 120.986 120.570 0.157 0.000 2.569 112 I HA 0.490 4.626 4.170 -0.057 0.000 0.290 112 I C -1.564 174.546 176.117 -0.013 0.000 1.088 112 I CA -0.360 61.036 61.300 0.159 0.000 1.047 112 I CB 1.993 40.063 38.000 0.115 0.000 1.237 112 I HN 0.671 nan 8.210 nan 0.000 0.421 113 Y N 3.988 124.406 120.300 0.197 0.000 2.562 113 Y HA 0.628 5.141 4.550 -0.061 0.000 0.343 113 Y C -0.083 175.957 175.900 0.233 0.000 1.025 113 Y CA -0.756 57.451 58.100 0.177 0.000 1.082 113 Y CB 2.106 40.652 38.460 0.143 0.000 1.264 113 Y HN 0.414 nan 8.280 nan 0.000 0.478 114 R N 2.514 123.217 120.500 0.339 0.000 2.534 114 R HA 0.614 4.920 4.340 -0.057 0.000 0.301 114 R C -2.165 174.337 176.300 0.337 0.000 0.961 114 R CA -0.618 55.673 56.100 0.318 0.000 0.871 114 R CB 0.996 31.422 30.300 0.210 0.000 1.170 114 R HN 0.562 nan 8.270 nan 0.000 0.446 115 L N 3.458 124.916 121.223 0.391 0.000 2.365 115 L HA 0.449 4.755 4.340 -0.057 0.000 0.273 115 L C -0.299 176.725 176.870 0.256 0.000 1.000 115 L CA -0.689 54.328 54.840 0.297 0.000 0.819 115 L CB 1.915 44.176 42.059 0.337 0.000 1.284 115 L HN 0.720 nan 8.230 nan 0.000 0.418 116 E N 3.795 124.100 120.200 0.175 0.000 2.318 116 E HA 0.307 4.623 4.350 -0.057 0.000 0.265 116 E C -1.702 174.972 176.600 0.124 0.000 1.069 116 E CA -1.974 54.518 56.400 0.154 0.000 0.893 116 E CB 0.620 30.390 29.700 0.116 0.000 1.076 116 E HN 0.279 nan 8.360 nan 0.000 0.414 117 P HA -0.241 nan 4.420 nan 0.000 0.217 117 P C 1.147 178.516 177.300 0.114 0.000 1.151 117 P CA 2.145 65.349 63.100 0.173 0.000 0.849 117 P CB 0.129 31.938 31.700 0.182 0.000 0.787 118 K N -0.769 119.680 120.400 0.082 0.000 2.147 118 K HA -0.143 4.143 4.320 -0.057 0.000 0.205 118 K C 1.146 177.756 176.600 0.016 0.000 1.049 118 K CA 1.688 58.006 56.287 0.052 0.000 0.936 118 K CB -0.780 31.749 32.500 0.048 0.000 0.722 118 K HN 0.096 nan 8.250 nan 0.000 0.446 119 D N 0.621 121.030 120.400 0.015 0.000 2.355 119 D HA 0.017 4.623 4.640 -0.057 0.000 0.218 119 D C 1.481 177.761 176.300 -0.033 0.000 1.004 119 D CA 0.706 54.700 54.000 -0.010 0.000 0.880 119 D CB 0.287 41.105 40.800 0.029 0.000 0.911 119 D HN 0.288 nan 8.370 nan 0.000 0.528 120 L N -0.081 121.042 121.223 -0.166 0.000 2.731 120 L HA 0.108 4.415 4.340 -0.057 0.000 0.240 120 L C 1.947 178.353 176.870 -0.773 0.000 1.120 120 L CA 0.018 54.563 54.840 -0.493 0.000 0.913 120 L CB 0.536 42.102 42.059 -0.822 0.000 1.213 120 L HN -0.238 nan 8.230 nan 0.000 0.515 121 E N 0.975 120.968 120.200 -0.345 0.000 2.171 121 E HA -0.291 4.025 4.350 -0.057 0.000 0.197 121 E C 1.895 178.350 176.600 -0.243 0.000 0.997 121 E CA 1.551 57.856 56.400 -0.159 0.000 0.810 121 E CB -0.220 29.493 29.700 0.021 0.000 0.738 121 E HN 0.398 nan 8.360 nan 0.000 0.467 122 F N -0.444 119.273 119.950 -0.389 0.000 2.120 122 F HA -0.256 4.234 4.527 -0.061 0.000 0.300 122 F C 1.551 176.932 175.800 -0.698 0.000 1.095 122 F CA 1.668 59.382 58.000 -0.476 0.000 1.249 122 F CB -0.413 38.281 39.000 -0.511 0.000 0.995 122 F HN 0.097 nan 8.300 nan 0.000 0.480 123 Y N -1.409 118.377 120.300 -0.856 0.000 2.286 123 Y HA -0.133 4.381 4.550 -0.060 0.000 0.293 123 Y C 2.249 177.331 175.900 -1.364 0.000 1.124 123 Y CA 1.340 58.610 58.100 -1.383 0.000 1.178 123 Y CB -1.042 36.425 38.460 -1.655 0.000 1.010 123 Y HN 0.036 nan 8.280 nan 0.000 0.536 124 Y N 0.275 120.213 120.300 -0.603 0.000 2.181 124 Y HA -0.229 4.281 4.550 -0.067 0.000 0.288 124 Y C 2.071 177.872 175.900 -0.164 0.000 1.146 124 Y CA 0.885 58.849 58.100 -0.227 0.000 1.164 124 Y CB -1.004 37.424 38.460 -0.053 0.000 0.982 124 Y HN 0.143 nan 8.280 nan 0.000 0.515 125 D N -0.152 120.183 120.400 -0.108 0.000 2.117 125 D HA -0.115 4.491 4.640 -0.057 0.000 0.198 125 D C 2.391 178.603 176.300 -0.146 0.000 0.982 125 D CA 2.065 56.003 54.000 -0.103 0.000 0.828 125 D CB -0.263 40.436 40.800 -0.168 0.000 0.967 125 D HN 0.388 nan 8.370 nan 0.000 0.464 126 K N 0.939 121.111 120.400 -0.380 0.000 2.002 126 K HA -0.146 4.140 4.320 -0.057 0.000 0.209 126 K C 2.043 178.678 176.600 0.058 0.000 1.048 126 K CA 1.247 57.361 56.287 -0.288 0.000 0.930 126 K CB -1.621 30.552 32.500 -0.546 0.000 0.714 126 K HN 0.181 nan 8.250 nan 0.000 0.438 127 W N 0.930 122.266 121.300 0.060 0.000 2.358 127 W HA -0.020 4.604 4.660 -0.060 0.000 0.303 127 W C 2.207 178.802 176.519 0.126 0.000 1.208 127 W CA 0.980 58.395 57.345 0.116 0.000 1.274 127 W CB -0.923 28.631 29.460 0.156 0.000 1.138 127 W HN 0.641 nan 8.180 nan 0.000 0.515 128 E N 0.452 120.845 120.200 0.321 0.000 2.031 128 E HA -0.221 4.095 4.350 -0.057 0.000 0.193 128 E C 2.351 179.174 176.600 0.371 0.000 0.994 128 E CA 1.839 58.399 56.400 0.266 0.000 0.800 128 E CB -0.232 29.600 29.700 0.221 0.000 0.752 128 E HN 0.037 nan 8.360 nan 0.000 0.447 129 R N 0.435 121.107 120.500 0.286 0.000 2.091 129 R HA -0.177 4.129 4.340 -0.057 0.000 0.238 129 R C 2.365 178.835 176.300 0.284 0.000 1.136 129 R CA 1.906 58.171 56.100 0.274 0.000 0.959 129 R CB -0.121 30.257 30.300 0.131 0.000 0.856 129 R HN 0.032 nan 8.270 nan 0.000 0.437 130 K N -0.748 119.803 120.400 0.251 0.000 2.057 130 K HA -0.210 4.077 4.320 -0.057 0.000 0.206 130 K C 1.846 178.579 176.600 0.222 0.000 1.050 130 K CA 1.565 57.982 56.287 0.217 0.000 0.935 130 K CB -0.322 32.311 32.500 0.221 0.000 0.715 130 K HN 0.271 nan 8.250 nan 0.000 0.439 131 W N 0.718 122.044 121.300 0.044 0.000 2.338 131 W HA -0.258 4.371 4.660 -0.051 0.000 0.304 131 W C 1.431 177.904 176.519 -0.077 0.000 1.212 131 W CA 1.778 59.073 57.345 -0.083 0.000 1.264 131 W CB -0.280 29.034 29.460 -0.243 0.000 1.142 131 W HN 0.127 nan 8.180 nan 0.000 0.512 132 Y N -0.492 119.971 120.300 0.271 0.000 2.184 132 Y HA -0.142 4.373 4.550 -0.058 0.000 0.290 132 Y C 2.793 178.743 175.900 0.084 0.000 1.129 132 Y CA 1.934 60.144 58.100 0.184 0.000 1.144 132 Y CB -1.127 37.474 38.460 0.235 0.000 0.995 132 Y HN -0.246 nan 8.280 nan 0.000 0.513 133 S N -0.242 115.598 115.700 0.233 0.000 2.469 133 S HA -0.148 4.289 4.470 -0.057 0.000 0.238 133 S C 0.895 175.522 174.600 0.046 0.000 0.998 133 S CA 1.427 59.700 58.200 0.122 0.000 0.957 133 S CB -0.272 62.994 63.200 0.111 0.000 0.764 133 S HN 0.427 nan 8.310 nan 0.000 0.514 134 D N 0.216 120.619 120.400 0.005 0.000 2.339 134 D HA 0.276 4.882 4.640 -0.057 0.000 0.217 134 D C 1.153 177.385 176.300 -0.115 0.000 1.050 134 D CA 0.545 54.514 54.000 -0.052 0.000 0.856 134 D CB 0.167 40.929 40.800 -0.064 0.000 0.922 134 D HN 0.382 nan 8.370 nan 0.000 0.518 135 G N 1.309 110.028 108.800 -0.135 0.000 2.255 135 G HA2 -0.269 3.657 3.960 -0.057 0.000 0.239 135 G HA3 -0.269 3.657 3.960 -0.057 0.000 0.239 135 G C -0.219 174.475 174.900 -0.343 0.000 1.083 135 G CA -0.243 44.722 45.100 -0.225 0.000 0.826 135 G HN 0.299 nan 8.290 nan 0.000 0.493 136 H N -3.046 115.540 119.070 -0.807 0.000 2.839 136 H HA -0.102 4.421 4.556 -0.055 0.000 0.298 136 H C 1.132 175.743 175.328 -1.195 0.000 1.224 136 H CA 2.163 57.224 56.048 -1.646 0.000 1.144 136 H CB -2.120 27.007 29.762 -1.058 0.000 1.372 136 H HN 1.806 nan 8.280 nan 0.000 0.408 137 K N 1.112 121.085 120.400 -0.713 0.000 2.234 137 K HA 0.434 4.721 4.320 -0.057 0.000 0.277 137 K C 0.153 176.715 176.600 -0.063 0.000 1.038 137 K CA -0.489 55.639 56.287 -0.264 0.000 0.888 137 K CB 0.839 33.260 32.500 -0.132 0.000 1.091 137 K HN 0.202 nan 8.250 nan 0.000 0.467 138 D N 1.211 121.737 120.400 0.210 0.000 2.449 138 D HA 0.092 4.698 4.640 -0.057 0.000 0.236 138 D C 0.318 176.694 176.300 0.127 0.000 1.149 138 D CA 0.284 54.482 54.000 0.329 0.000 0.878 138 D CB 0.490 41.478 40.800 0.314 0.000 1.198 138 D HN 0.539 nan 8.370 nan 0.000 0.446 139 I N 1.898 122.524 120.570 0.093 0.000 2.365 139 I HA 0.060 4.196 4.170 -0.057 0.000 0.291 139 I C 0.772 176.833 176.117 -0.092 0.000 1.004 139 I CA -0.678 60.612 61.300 -0.016 0.000 1.311 139 I CB 0.705 38.664 38.000 -0.068 0.000 1.401 139 I HN 0.106 nan 8.210 nan 0.000 0.491 140 N N 6.540 125.175 118.700 -0.107 0.000 2.555 140 N HA -0.000 4.706 4.740 -0.057 0.000 0.244 140 N C 0.005 175.414 175.510 -0.169 0.000 1.114 140 N CA 0.256 53.223 53.050 -0.139 0.000 0.963 140 N CB -0.299 38.117 38.487 -0.119 0.000 1.276 140 N HN 0.564 nan 8.380 nan 0.000 0.510 141 N N 1.959 120.560 118.700 -0.165 0.000 2.671 141 N HA -0.123 4.583 4.740 -0.057 0.000 0.261 141 N C -2.561 172.856 175.510 -0.156 0.000 1.053 141 N CA 0.083 53.038 53.050 -0.160 0.000 0.732 141 N CB -0.383 37.980 38.487 -0.207 0.000 0.887 141 N HN 0.454 nan 8.380 nan 0.000 0.546 142 P HA 0.116 nan 4.420 nan 0.000 0.272 142 P C -0.304 176.943 177.300 -0.088 0.000 1.223 142 P CA 0.225 63.206 63.100 -0.199 0.000 0.784 142 P CB 0.680 32.079 31.700 -0.501 0.000 0.923 143 K N 2.184 122.607 120.400 0.039 0.000 2.156 143 K HA 0.534 4.820 4.320 -0.057 0.000 0.250 143 K C 0.061 176.674 176.600 0.023 0.000 0.955 143 K CA -0.875 55.455 56.287 0.071 0.000 0.855 143 K CB 1.378 33.913 32.500 0.059 0.000 1.101 143 K HN 0.460 nan 8.250 nan 0.000 0.434 144 I N 3.952 124.553 120.570 0.052 0.000 2.328 144 I HA 0.191 4.327 4.170 -0.057 0.000 0.287 144 I C -2.184 173.964 176.117 0.051 0.000 1.012 144 I CA -2.369 58.813 61.300 -0.196 0.000 1.195 144 I CB 1.582 39.502 38.000 -0.133 0.000 1.350 144 I HN 0.152 nan 8.210 nan 0.000 0.464 145 P HA -0.005 nan 4.420 nan 0.000 0.265 145 P C 1.077 178.470 177.300 0.155 0.000 1.193 145 P CA -0.042 63.124 63.100 0.109 0.000 0.765 145 P CB 0.796 32.578 31.700 0.137 0.000 0.823 146 V N 4.008 123.991 119.914 0.115 0.000 2.332 146 V HA -0.286 3.800 4.120 -0.057 0.000 0.248 146 V C 2.423 178.537 176.094 0.033 0.000 1.055 146 V CA 2.075 64.449 62.300 0.123 0.000 1.038 146 V CB -0.960 30.870 31.823 0.012 0.000 0.651 146 V HN 0.699 nan 8.190 nan 0.000 0.450 147 K N -0.728 119.695 120.400 0.038 0.000 2.044 147 K HA -0.288 3.998 4.320 -0.057 0.000 0.210 147 K C 2.236 178.849 176.600 0.021 0.000 1.049 147 K CA 2.356 58.649 56.287 0.011 0.000 0.927 147 K CB -0.415 32.110 32.500 0.041 0.000 0.713 147 K HN 0.542 nan 8.250 nan 0.000 0.443 148 Y N 1.001 121.290 120.300 -0.017 0.000 2.181 148 Y HA -0.225 4.288 4.550 -0.061 0.000 0.288 148 Y C 1.933 177.795 175.900 -0.064 0.000 1.146 148 Y CA 1.517 59.641 58.100 0.040 0.000 1.164 148 Y CB -0.171 38.338 38.460 0.081 0.000 0.982 148 Y HN -0.132 nan 8.280 nan 0.000 0.515 149 V N 0.529 120.410 119.914 -0.054 0.000 2.343 149 V HA -0.384 3.702 4.120 -0.057 0.000 0.247 149 V C 2.318 178.099 176.094 -0.522 0.000 1.051 149 V CA 2.395 64.467 62.300 -0.379 0.000 1.036 149 V CB -0.616 30.816 31.823 -0.652 0.000 0.654 149 V HN 0.487 nan 8.190 nan 0.000 0.451 150 M N -0.800 118.445 119.600 -0.590 0.000 2.229 150 M HA -0.158 4.288 4.480 -0.057 0.000 0.264 150 M C 2.065 178.140 176.300 -0.375 0.000 1.063 150 M CA 1.699 56.534 55.300 -0.776 0.000 1.114 150 M CB -0.381 31.927 32.600 -0.486 0.000 1.387 150 M HN 0.381 nan 8.290 nan 0.000 0.420 151 E N -1.034 118.969 120.200 -0.328 0.000 2.230 151 E HA -0.066 4.250 4.350 -0.057 0.000 0.192 151 E C 1.505 177.771 176.600 -0.556 0.000 0.987 151 E CA 0.606 56.771 56.400 -0.392 0.000 0.841 151 E CB 0.211 29.652 29.700 -0.432 0.000 0.783 151 E HN 0.606 nan 8.360 nan 0.000 0.481 152 H N -0.934 117.902 119.070 -0.391 0.000 2.740 152 H HA 0.225 4.746 4.556 -0.058 0.000 0.265 152 H C 0.847 176.072 175.328 -0.172 0.000 0.978 152 H CA 0.320 56.154 56.048 -0.357 0.000 1.198 152 H CB 0.969 30.341 29.762 -0.650 0.000 1.467 152 H HN 0.017 nan 8.280 nan 0.000 0.511 153 G N 0.388 109.180 108.800 -0.013 0.000 2.521 153 G HA2 0.333 4.259 3.960 -0.057 0.000 0.323 153 G HA3 0.333 4.259 3.960 -0.057 0.000 0.323 153 G C -0.505 174.542 174.900 0.246 0.000 1.211 153 G CA -0.298 44.888 45.100 0.142 0.000 0.979 153 G HN -0.007 nan 8.290 nan 0.000 0.490 154 T N 0.525 115.222 114.554 0.238 0.000 2.767 154 T HA 0.294 4.610 4.350 -0.057 0.000 0.284 154 T C 0.264 174.998 174.700 0.057 0.000 0.973 154 T CA -0.359 61.828 62.100 0.146 0.000 0.996 154 T CB 1.221 70.141 68.868 0.088 0.000 0.927 154 T HN 0.464 nan 8.240 nan 0.000 0.456 155 K N 3.786 124.101 120.400 -0.142 0.000 2.378 155 K HA 0.198 4.484 4.320 -0.057 0.000 0.288 155 K C 1.123 177.560 176.600 -0.272 0.000 1.057 155 K CA -0.159 55.788 56.287 -0.567 0.000 0.971 155 K CB 0.035 32.227 32.500 -0.514 0.000 0.975 155 K HN 0.715 nan 8.250 nan 0.000 0.475 156 I N 1.806 122.246 120.570 -0.217 0.000 4.057 156 I HA 0.253 4.389 4.170 -0.057 0.000 0.334 156 I C -0.293 175.821 176.117 -0.005 0.000 1.308 156 I CA -0.457 60.798 61.300 -0.075 0.000 1.125 156 I CB 0.167 38.153 38.000 -0.025 0.000 1.034 156 I HN 0.531 nan 8.210 nan 0.000 0.401 157 Y N 0.000 120.188 120.300 -0.186 0.000 2.660 157 Y HA 0.000 4.515 4.550 -0.059 0.000 0.201 157 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 157 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758