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 3pvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQGNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD 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 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.202 63.200 0.002 0.000 0.593 3 H N 1.783 120.842 119.070 -0.018 0.000 2.582 3 H HA 0.360 4.915 4.556 -0.001 0.000 0.345 3 H C -1.945 173.376 175.328 -0.011 0.000 1.104 3 H CA -1.269 54.771 56.048 -0.013 0.000 1.390 3 H CB 1.398 31.152 29.762 -0.013 0.000 1.461 3 H HN 0.361 nan 8.280 nan 0.000 0.551 4 P HA -0.139 nan 4.420 nan 0.000 0.217 4 P C 0.698 178.070 177.300 0.120 0.000 1.148 4 P CA 1.133 64.194 63.100 -0.066 0.000 0.828 4 P CB 0.354 31.954 31.700 -0.166 0.000 0.783 5 D N -1.447 119.170 120.400 0.362 0.000 2.371 5 D HA -0.073 4.567 4.640 0.000 0.000 0.221 5 D C 1.698 178.065 176.300 0.112 0.000 0.986 5 D CA 0.327 54.446 54.000 0.198 0.000 0.899 5 D CB -0.473 40.410 40.800 0.139 0.000 0.902 5 D HN 0.069 nan 8.370 nan 0.000 0.530 6 L N 1.182 122.469 121.223 0.107 0.000 2.189 6 L HA -0.168 4.172 4.340 0.000 0.000 0.214 6 L C 1.563 178.453 176.870 0.034 0.000 1.097 6 L CA 1.471 56.337 54.840 0.044 0.000 0.764 6 L CB -0.547 41.526 42.059 0.023 0.000 0.900 6 L HN -0.045 nan 8.230 nan 0.000 0.436 7 N N -0.041 118.685 118.700 0.043 0.000 2.104 7 N HA -0.201 4.540 4.740 0.000 0.000 0.190 7 N C 1.750 177.293 175.510 0.054 0.000 1.024 7 N CA 1.518 54.591 53.050 0.038 0.000 0.853 7 N CB -0.135 38.372 38.487 0.034 0.000 1.008 7 N HN 0.489 nan 8.380 nan 0.000 0.424 8 K N 0.644 121.082 120.400 0.064 0.000 2.057 8 K HA -0.058 4.262 4.320 0.000 0.000 0.206 8 K C 1.909 178.572 176.600 0.104 0.000 1.050 8 K CA 0.405 56.737 56.287 0.075 0.000 0.935 8 K CB -0.231 32.309 32.500 0.068 0.000 0.715 8 K HN 0.040 nan 8.250 nan 0.000 0.439 9 L N 1.920 123.205 121.223 0.104 0.000 2.021 9 L HA -0.204 4.136 4.340 0.000 0.000 0.215 9 L C 1.931 178.921 176.870 0.199 0.000 1.074 9 L CA 1.636 56.570 54.840 0.156 0.000 0.760 9 L CB -0.985 41.121 42.059 0.078 0.000 0.889 9 L HN 0.197 nan 8.230 nan 0.000 0.433 10 L N -0.032 121.256 121.223 0.107 0.000 1.989 10 L HA -0.234 4.106 4.340 0.000 0.000 0.211 10 L C 2.737 179.704 176.870 0.163 0.000 1.071 10 L CA 1.755 56.656 54.840 0.102 0.000 0.749 10 L CB -0.474 41.609 42.059 0.041 0.000 0.890 10 L HN 0.349 nan 8.230 nan 0.000 0.431 11 E N -0.208 120.076 120.200 0.140 0.000 2.110 11 E HA -0.225 4.126 4.350 0.000 0.000 0.193 11 E C 2.275 179.006 176.600 0.218 0.000 0.988 11 E CA 1.237 57.727 56.400 0.149 0.000 0.804 11 E CB -0.442 29.329 29.700 0.118 0.000 0.745 11 E HN 0.535 nan 8.360 nan 0.000 0.458 12 L N -0.329 121.038 121.223 0.240 0.000 2.179 12 L HA -0.012 4.328 4.340 0.000 0.000 0.208 12 L C 2.522 179.567 176.870 0.292 0.000 1.096 12 L CA 0.474 55.479 54.840 0.275 0.000 0.779 12 L CB -0.390 41.787 42.059 0.197 0.000 0.922 12 L HN 0.205 nan 8.230 nan 0.000 0.443 13 W N 2.810 124.173 121.300 0.104 0.000 2.302 13 W HA -0.206 4.455 4.660 0.001 0.000 0.320 13 W C -0.394 176.161 176.519 0.059 0.000 1.241 13 W CA 2.256 59.653 57.345 0.087 0.000 1.264 13 W CB -1.374 28.123 29.460 0.061 0.000 1.154 13 W HN 0.153 nan 8.180 nan 0.000 0.483 14 P HA -0.199 nan 4.420 nan 0.000 0.217 14 P C 0.698 177.895 177.300 -0.172 0.000 1.148 14 P CA 2.069 65.131 63.100 -0.063 0.000 0.828 14 P CB -0.437 31.186 31.700 -0.127 0.000 0.783 15 H N -0.597 118.462 119.070 -0.017 0.000 2.363 15 H HA 0.045 4.601 4.556 0.000 0.000 0.301 15 H C 2.278 177.555 175.328 -0.085 0.000 1.074 15 H CA 0.910 56.938 56.048 -0.035 0.000 1.354 15 H CB -0.693 29.055 29.762 -0.025 0.000 1.397 15 H HN 0.050 nan 8.280 nan 0.000 0.516 16 I N 0.469 120.991 120.570 -0.079 0.000 2.208 16 I HA -0.293 3.877 4.170 0.000 0.000 0.245 16 I C 2.479 178.452 176.117 -0.240 0.000 1.097 16 I CA 1.342 62.500 61.300 -0.237 0.000 1.363 16 I CB -0.165 37.493 38.000 -0.570 0.000 1.051 16 I HN 0.265 nan 8.210 nan 0.000 0.413 17 Q N 1.361 120.989 119.800 -0.286 0.000 2.084 17 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 17 Q C 1.948 177.907 176.000 -0.068 0.000 0.978 17 Q CA 1.762 57.471 55.803 -0.157 0.000 0.844 17 Q CB -0.146 28.548 28.738 -0.074 0.000 0.898 17 Q HN 0.448 nan 8.270 nan 0.000 0.426 18 E N -1.199 118.981 120.200 -0.033 0.000 2.085 18 E HA -0.223 4.128 4.350 0.000 0.000 0.194 18 E C 1.699 178.316 176.600 0.027 0.000 0.994 18 E CA 1.197 57.600 56.400 0.005 0.000 0.801 18 E CB -0.267 29.456 29.700 0.037 0.000 0.743 18 E HN 0.442 nan 8.360 nan 0.000 0.453 19 Y N 1.594 121.839 120.300 -0.090 0.000 2.181 19 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 19 Y C 2.482 178.306 175.900 -0.128 0.000 1.146 19 Y CA 1.943 59.981 58.100 -0.104 0.000 1.164 19 Y CB -0.163 38.219 38.460 -0.129 0.000 0.982 19 Y HN -0.020 nan 8.280 nan 0.000 0.515 20 Q N 0.568 120.287 119.800 -0.134 0.000 2.124 20 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 20 Q C 1.574 177.474 176.000 -0.167 0.000 0.977 20 Q CA 2.183 57.864 55.803 -0.202 0.000 0.850 20 Q CB -0.429 28.215 28.738 -0.157 0.000 0.901 20 Q HN 0.447 nan 8.270 nan 0.000 0.429 21 D N -0.358 119.974 120.400 -0.113 0.000 2.117 21 D HA -0.146 4.494 4.640 0.000 0.000 0.197 21 D C 1.716 177.956 176.300 -0.099 0.000 0.987 21 D CA 0.900 54.850 54.000 -0.083 0.000 0.829 21 D CB -0.226 40.544 40.800 -0.049 0.000 0.961 21 D HN 0.276 nan 8.370 nan 0.000 0.460 22 L N 0.772 121.917 121.223 -0.129 0.000 2.093 22 L HA -0.028 4.312 4.340 0.000 0.000 0.208 22 L C 2.081 178.886 176.870 -0.109 0.000 1.085 22 L CA 1.462 56.239 54.840 -0.105 0.000 0.755 22 L CB -0.675 41.297 42.059 -0.145 0.000 0.904 22 L HN -0.039 nan 8.230 nan 0.000 0.435 23 A N -0.918 121.746 122.820 -0.260 0.000 1.898 23 A HA -0.149 4.172 4.320 0.000 0.000 0.216 23 A C 2.113 179.633 177.584 -0.106 0.000 1.181 23 A CA 1.692 53.596 52.037 -0.223 0.000 0.620 23 A CB -0.813 17.995 19.000 -0.320 0.000 0.819 23 A HN 0.382 nan 8.150 nan 0.000 0.442 24 L N 0.146 121.303 121.223 -0.110 0.000 2.042 24 L HA -0.165 4.175 4.340 0.000 0.000 0.210 24 L C 2.388 179.204 176.870 -0.089 0.000 1.076 24 L CA 2.303 57.093 54.840 -0.083 0.000 0.749 24 L CB -0.736 41.279 42.059 -0.073 0.000 0.893 24 L HN 0.528 nan 8.230 nan 0.000 0.432 25 K N -1.207 119.128 120.400 -0.108 0.000 2.211 25 K HA -0.191 4.130 4.320 0.000 0.000 0.204 25 K C 0.880 177.265 176.600 -0.358 0.000 1.047 25 K CA 1.453 57.617 56.287 -0.204 0.000 0.935 25 K CB -0.044 32.334 32.500 -0.203 0.000 0.728 25 K HN 0.446 nan 8.250 nan 0.000 0.452 26 H N -1.749 117.266 119.070 -0.092 0.000 2.487 26 H HA 0.234 4.791 4.556 0.000 0.000 0.290 26 H C 0.492 175.774 175.328 -0.077 0.000 1.081 26 H CA 0.447 56.446 56.048 -0.083 0.000 1.116 26 H CB 1.255 30.959 29.762 -0.097 0.000 1.560 26 H HN 0.444 nan 8.280 nan 0.000 0.548 27 G N 1.089 109.875 108.800 -0.025 0.000 2.143 27 G HA2 -0.278 3.683 3.960 0.000 0.000 0.249 27 G HA3 -0.278 3.683 3.960 0.000 0.000 0.249 27 G C -0.272 174.610 174.900 -0.030 0.000 0.981 27 G CA -0.165 44.918 45.100 -0.027 0.000 0.665 27 G HN 0.306 nan 8.290 nan 0.000 0.528 28 I N 0.880 121.424 120.570 -0.043 0.000 2.328 28 I HA 0.279 4.449 4.170 0.000 0.000 0.287 28 I C 0.467 176.543 176.117 -0.068 0.000 1.012 28 I CA -0.636 60.629 61.300 -0.058 0.000 1.195 28 I CB 0.813 38.764 38.000 -0.082 0.000 1.350 28 I HN -0.286 nan 8.210 nan 0.000 0.464 29 N N 3.040 121.711 118.700 -0.048 0.000 2.270 29 N HA -0.081 4.660 4.740 0.000 0.000 0.181 29 N C 0.078 175.564 175.510 -0.039 0.000 1.016 29 N CA 1.097 54.124 53.050 -0.038 0.000 0.870 29 N CB 0.051 38.527 38.487 -0.018 0.000 0.979 29 N HN 0.523 nan 8.380 nan 0.000 0.431 30 D N -0.332 120.041 120.400 -0.045 0.000 2.386 30 D HA 0.129 4.769 4.640 0.000 0.000 0.247 30 D C 1.108 177.349 176.300 -0.099 0.000 1.336 30 D CA -0.377 53.599 54.000 -0.039 0.000 0.976 30 D CB 0.805 41.624 40.800 0.033 0.000 1.257 30 D HN 0.059 nan 8.370 nan 0.000 0.570 31 I N -0.524 119.896 120.570 -0.251 0.000 2.700 31 I HA -0.056 4.114 4.170 0.000 0.000 0.261 31 I C 0.746 176.693 176.117 -0.284 0.000 1.219 31 I CA 0.785 61.887 61.300 -0.331 0.000 1.463 31 I CB -0.376 37.342 38.000 -0.471 0.000 1.092 31 I HN 0.063 nan 8.210 nan 0.000 0.452 32 F N 1.556 121.519 119.950 0.022 0.000 2.773 32 F HA 0.341 4.870 4.527 0.003 0.000 0.304 32 F C 0.868 176.676 175.800 0.013 0.000 1.129 32 F CA -0.057 57.955 58.000 0.021 0.000 1.378 32 F CB -0.445 38.578 39.000 0.039 0.000 1.095 32 F HN 0.194 nan 8.300 nan 0.000 0.565 33 Q N -1.108 118.774 119.800 0.137 0.000 2.423 33 Q HA 0.511 4.851 4.340 0.000 0.000 0.278 33 Q C 0.665 176.689 176.000 0.039 0.000 1.097 33 Q CA -0.503 55.350 55.803 0.084 0.000 0.809 33 Q CB 2.165 30.945 28.738 0.070 0.000 1.391 33 Q HN 0.193 nan 8.270 nan 0.000 0.428 34 G N 2.574 111.392 108.800 0.030 0.000 2.379 34 G HA2 -0.345 3.616 3.960 0.000 0.000 0.297 34 G HA3 -0.345 3.616 3.960 0.000 0.000 0.297 34 G C 0.131 175.032 174.900 0.003 0.000 1.004 34 G CA 0.711 45.819 45.100 0.013 0.000 0.921 34 G HN 0.822 nan 8.290 nan 0.000 0.511 35 N N -2.429 116.271 118.700 -0.001 0.000 2.741 35 N HA -0.230 4.510 4.740 0.000 0.000 0.250 35 N C 1.882 177.372 175.510 -0.034 0.000 1.115 35 N CA 2.016 55.048 53.050 -0.030 0.000 0.724 35 N CB -1.320 37.147 38.487 -0.034 0.000 1.090 35 N HN 1.272 nan 8.380 nan 0.000 0.558 36 G N 0.437 109.222 108.800 -0.026 0.000 2.529 36 G HA2 -0.266 3.695 3.960 0.000 0.000 0.219 36 G HA3 -0.266 3.695 3.960 0.000 0.000 0.219 36 G C 1.548 176.418 174.900 -0.051 0.000 1.177 36 G CA 1.570 46.642 45.100 -0.046 0.000 0.773 36 G HN 0.522 nan 8.290 nan 0.000 0.573 37 G N 0.134 108.913 108.800 -0.035 0.000 2.470 37 G HA2 -0.099 3.861 3.960 0.000 0.000 0.220 37 G HA3 -0.099 3.861 3.960 0.000 0.000 0.220 37 G C 1.831 176.781 174.900 0.084 0.000 1.121 37 G CA 1.172 46.321 45.100 0.082 0.000 0.766 37 G HN 0.516 nan 8.290 nan 0.000 0.553 38 K N -0.662 119.725 120.400 -0.021 0.000 2.098 38 K HA 0.158 4.478 4.320 0.000 0.000 0.203 38 K C 2.257 178.892 176.600 0.058 0.000 1.051 38 K CA 0.363 56.624 56.287 -0.042 0.000 0.957 38 K CB -0.239 32.078 32.500 -0.305 0.000 0.738 38 K HN 0.218 nan 8.250 nan 0.000 0.447 39 L N 1.675 122.906 121.223 0.013 0.000 2.043 39 L HA -0.179 4.161 4.340 0.000 0.000 0.212 39 L C 2.046 178.903 176.870 -0.021 0.000 1.075 39 L CA 1.367 56.210 54.840 0.005 0.000 0.752 39 L CB -0.493 41.554 42.059 -0.020 0.000 0.891 39 L HN 0.110 nan 8.230 nan 0.000 0.432 40 L N -0.611 120.588 121.223 -0.040 0.000 2.042 40 L HA -0.268 4.072 4.340 0.000 0.000 0.210 40 L C 2.496 179.318 176.870 -0.080 0.000 1.076 40 L CA 1.865 56.648 54.840 -0.096 0.000 0.749 40 L CB -0.716 41.243 42.059 -0.166 0.000 0.893 40 L HN 0.449 nan 8.230 nan 0.000 0.432 41 Q N -1.296 118.506 119.800 0.005 0.000 2.061 41 Q HA -0.202 4.139 4.340 0.000 0.000 0.204 41 Q C 2.186 178.135 176.000 -0.086 0.000 0.984 41 Q CA 2.140 57.938 55.803 -0.009 0.000 0.846 41 Q CB -0.302 28.484 28.738 0.079 0.000 0.902 41 Q HN 0.474 nan 8.270 nan 0.000 0.421 42 V N 1.259 121.146 119.914 -0.046 0.000 2.332 42 V HA -0.281 3.840 4.120 0.000 0.000 0.248 42 V C 2.237 178.256 176.094 -0.124 0.000 1.055 42 V CA 1.581 63.825 62.300 -0.092 0.000 1.038 42 V CB -0.575 31.236 31.823 -0.021 0.000 0.651 42 V HN 0.345 nan 8.190 nan 0.000 0.450 43 L N -0.772 120.384 121.223 -0.112 0.000 1.994 43 L HA -0.193 4.147 4.340 0.000 0.000 0.208 43 L C 2.429 179.206 176.870 -0.155 0.000 1.071 43 L CA 1.634 56.398 54.840 -0.127 0.000 0.745 43 L CB -0.639 41.350 42.059 -0.116 0.000 0.892 43 L HN 0.287 nan 8.230 nan 0.000 0.431 44 L N -0.527 120.580 121.223 -0.192 0.000 2.131 44 L HA -0.215 4.126 4.340 0.000 0.000 0.210 44 L C 2.489 179.270 176.870 -0.149 0.000 1.092 44 L CA 1.212 55.933 54.840 -0.198 0.000 0.759 44 L CB -0.381 41.542 42.059 -0.226 0.000 0.903 44 L HN 0.252 nan 8.230 nan 0.000 0.435 45 I N -0.133 120.333 120.570 -0.173 0.000 2.202 45 I HA -0.249 3.921 4.170 0.000 0.000 0.242 45 I C 2.697 178.732 176.117 -0.136 0.000 1.091 45 I CA 1.967 63.151 61.300 -0.193 0.000 1.368 45 I CB -0.382 37.387 38.000 -0.385 0.000 1.058 45 I HN 0.392 nan 8.210 nan 0.000 0.410 46 T N -2.180 112.289 114.554 -0.142 0.000 3.043 46 T HA 0.143 4.493 4.350 0.000 0.000 0.263 46 T C 1.627 176.266 174.700 -0.100 0.000 1.094 46 T CA 0.684 62.713 62.100 -0.117 0.000 1.127 46 T CB 0.230 69.008 68.868 -0.150 0.000 0.905 46 T HN 0.552 nan 8.240 nan 0.000 0.490 47 G N 1.128 109.871 108.800 -0.095 0.000 2.157 47 G HA2 -0.199 3.762 3.960 0.000 0.000 0.248 47 G HA3 -0.199 3.762 3.960 0.000 0.000 0.248 47 G C -0.024 174.835 174.900 -0.068 0.000 0.979 47 G CA 0.180 45.240 45.100 -0.067 0.000 0.650 47 G HN 0.630 nan 8.290 nan 0.000 0.529 48 L N 0.579 121.741 121.223 -0.103 0.000 2.466 48 L HA 0.615 4.955 4.340 0.000 0.000 0.257 48 L C 0.680 177.519 176.870 -0.051 0.000 1.189 48 L CA 0.014 54.792 54.840 -0.102 0.000 0.813 48 L CB 1.038 42.990 42.059 -0.179 0.000 1.118 48 L HN 0.159 nan 8.230 nan 0.000 0.471 49 T N 0.429 114.970 114.554 -0.022 0.000 2.886 49 T HA 0.440 4.790 4.350 0.000 0.000 0.292 49 T C -0.627 174.074 174.700 0.003 0.000 1.012 49 T CA -0.581 61.521 62.100 0.003 0.000 0.982 49 T CB 1.953 70.832 68.868 0.018 0.000 1.018 49 T HN 0.355 nan 8.240 nan 0.000 0.451 50 V N 2.045 121.959 119.914 0.001 0.000 2.383 50 V HA 0.603 4.723 4.120 0.000 0.000 0.275 50 V C -0.077 176.016 176.094 -0.002 0.000 1.036 50 V CA -0.910 61.388 62.300 -0.004 0.000 0.889 50 V CB 0.059 31.874 31.823 -0.013 0.000 0.985 50 V HN 0.737 nan 8.190 nan 0.000 0.459 51 L N 6.514 127.737 121.223 -0.000 0.000 2.399 51 L HA 0.477 4.817 4.340 0.000 0.000 0.266 51 L C -1.160 175.706 176.870 -0.008 0.000 1.114 51 L CA -1.848 52.991 54.840 -0.003 0.000 0.804 51 L CB 0.683 42.743 42.059 0.001 0.000 1.146 51 L HN 0.090 nan 8.230 nan 0.000 0.451 52 P HA -0.001 nan 4.420 nan 0.000 0.271 52 P C 0.727 178.021 177.300 -0.010 0.000 1.216 52 P CA 0.073 63.166 63.100 -0.012 0.000 0.776 52 P CB 0.396 32.087 31.700 -0.015 0.000 0.881 53 G N 2.459 111.253 108.800 -0.010 0.000 2.159 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 53 G C 0.343 175.238 174.900 -0.008 0.000 0.977 53 G CA 0.211 45.306 45.100 -0.009 0.000 0.652 53 G HN 0.895 nan 8.290 nan 0.000 0.531 54 R N -0.055 120.439 120.500 -0.009 0.000 2.774 54 R HA 0.562 4.903 4.340 0.000 0.000 0.269 54 R C 0.953 177.247 176.300 -0.010 0.000 1.068 54 R CA 0.332 56.427 56.100 -0.009 0.000 1.180 54 R CB 0.741 31.035 30.300 -0.010 0.000 1.077 54 R HN 0.244 nan 8.270 nan 0.000 0.513 55 E N -0.051 120.144 120.200 -0.010 0.000 2.318 55 E HA 0.067 4.417 4.350 0.000 0.000 0.193 55 E C 0.475 177.071 176.600 -0.006 0.000 0.998 55 E CA 0.778 57.174 56.400 -0.007 0.000 0.859 55 E CB 0.400 30.097 29.700 -0.005 0.000 0.812 55 E HN 0.800 nan 8.360 nan 0.000 0.492 56 G N 0.045 108.837 108.800 -0.013 0.000 3.111 56 G HA2 -0.042 3.919 3.960 0.000 0.000 0.158 56 G HA3 -0.042 3.919 3.960 0.000 0.000 0.158 56 G C -0.153 174.730 174.900 -0.029 0.000 1.161 56 G CA -0.453 44.636 45.100 -0.017 0.000 1.025 56 G HN -0.415 nan 8.290 nan 0.000 0.619 57 N N 1.863 120.536 118.700 -0.046 0.000 2.322 57 N HA 0.163 4.903 4.740 0.000 0.000 0.216 57 N C -0.512 174.958 175.510 -0.067 0.000 1.144 57 N CA -0.420 52.597 53.050 -0.053 0.000 0.830 57 N CB 0.311 38.763 38.487 -0.057 0.000 1.034 57 N HN -0.037 nan 8.380 nan 0.000 0.484 58 D N 1.731 122.095 120.400 -0.061 0.000 2.382 58 D HA -0.012 4.629 4.640 0.000 0.000 0.245 58 D C 0.123 176.415 176.300 -0.012 0.000 1.120 58 D CA -0.191 53.778 54.000 -0.050 0.000 0.890 58 D CB 0.981 41.753 40.800 -0.046 0.000 1.201 58 D HN -0.209 nan 8.370 nan 0.000 0.433 59 A N 1.225 124.059 122.820 0.023 0.000 2.486 59 A HA 0.348 4.669 4.320 0.000 0.000 0.289 59 A C -1.257 176.407 177.584 0.134 0.000 1.176 59 A CA -0.628 51.434 52.037 0.041 0.000 0.757 59 A CB 1.392 20.385 19.000 -0.010 0.000 1.337 59 A HN 0.053 nan 8.150 nan 0.000 0.423 60 V N -1.156 118.824 119.914 0.110 0.000 3.078 60 V HA 0.787 4.908 4.120 0.000 0.000 0.311 60 V C -0.829 175.340 176.094 0.125 0.000 1.138 60 V CA -0.568 61.838 62.300 0.176 0.000 1.007 60 V CB 1.740 33.624 31.823 0.101 0.000 1.045 60 V HN 1.079 nan 8.190 nan 0.000 0.432 61 D N 1.017 121.535 120.400 0.197 0.000 2.511 61 D HA 0.254 4.894 4.640 0.000 0.000 0.276 61 D C 0.817 177.163 176.300 0.076 0.000 1.220 61 D CA -0.199 53.866 54.000 0.109 0.000 1.077 61 D CB 0.239 41.140 40.800 0.168 0.000 1.126 61 D HN 0.573 nan 8.370 nan 0.000 0.583 62 N N -1.190 117.543 118.700 0.054 0.000 2.205 62 N HA -0.153 4.587 4.740 0.000 0.000 0.186 62 N C 1.305 176.841 175.510 0.044 0.000 1.015 62 N CA 1.014 54.088 53.050 0.040 0.000 0.862 62 N CB -0.087 38.419 38.487 0.031 0.000 0.986 62 N HN 0.521 nan 8.380 nan 0.000 0.429 63 A N -0.133 122.722 122.820 0.058 0.000 2.251 63 A HA 0.347 4.667 4.320 0.000 0.000 0.209 63 A C 1.457 179.069 177.584 0.046 0.000 1.187 63 A CA 0.761 52.828 52.037 0.048 0.000 0.823 63 A CB 0.026 19.056 19.000 0.051 0.000 0.846 63 A HN 0.348 nan 8.150 nan 0.000 0.486 64 G N -1.064 107.771 108.800 0.059 0.000 2.175 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 64 G C 0.195 175.124 174.900 0.048 0.000 0.982 64 G CA 0.362 45.491 45.100 0.049 0.000 0.641 64 G HN 0.827 nan 8.290 nan 0.000 0.527 65 Q N 1.449 121.288 119.800 0.065 0.000 2.304 65 Q HA 0.502 4.843 4.340 0.000 0.000 0.260 65 Q C 0.416 176.415 176.000 -0.002 0.000 0.965 65 Q CA 0.045 55.843 55.803 -0.009 0.000 0.898 65 Q CB 0.480 29.185 28.738 -0.054 0.000 1.196 65 Q HN 0.419 nan 8.270 nan 0.000 0.402 66 E N 2.979 123.127 120.200 -0.088 0.000 2.349 66 E HA 0.220 4.571 4.350 0.000 0.000 0.265 66 E C -0.934 175.544 176.600 -0.204 0.000 1.064 66 E CA -0.122 56.259 56.400 -0.031 0.000 0.886 66 E CB 0.747 30.431 29.700 -0.027 0.000 1.036 66 E HN 0.584 nan 8.360 nan 0.000 0.413 67 Y N -0.162 120.119 120.300 -0.033 0.000 2.534 67 Y HA 0.188 4.739 4.550 0.000 0.000 0.345 67 Y C -0.061 175.735 175.900 -0.173 0.000 1.031 67 Y CA -1.054 57.011 58.100 -0.060 0.000 1.022 67 Y CB 1.691 40.128 38.460 -0.038 0.000 1.292 67 Y HN 0.358 nan 8.280 nan 0.000 0.459 68 E N 1.865 121.945 120.200 -0.199 0.000 2.174 68 E HA 0.575 4.925 4.350 0.000 0.000 0.282 68 E C -2.009 174.311 176.600 -0.467 0.000 0.992 68 E CA -0.410 55.680 56.400 -0.516 0.000 0.803 68 E CB 0.780 29.757 29.700 -1.206 0.000 1.090 68 E HN 0.493 nan 8.360 nan 0.000 0.396 69 L N 5.090 126.114 121.223 -0.333 0.000 2.287 69 L HA 0.478 4.818 4.340 0.000 0.000 0.287 69 L C -0.323 176.407 176.870 -0.233 0.000 1.022 69 L CA -0.445 54.251 54.840 -0.240 0.000 0.814 69 L CB 1.230 43.219 42.059 -0.117 0.000 1.217 69 L HN 0.426 nan 8.230 nan 0.000 0.420 70 K N 1.847 122.104 120.400 -0.238 0.000 2.328 70 K HA 0.824 5.144 4.320 0.000 0.000 0.246 70 K C -0.966 175.770 176.600 0.227 0.000 0.955 70 K CA -0.685 55.570 56.287 -0.053 0.000 0.817 70 K CB 2.305 34.712 32.500 -0.154 0.000 1.208 70 K HN 0.514 nan 8.250 nan 0.000 0.432 71 S N 0.949 116.882 115.700 0.388 0.000 2.569 71 S HA 0.651 5.121 4.470 0.000 0.000 0.280 71 S C -0.780 174.070 174.600 0.415 0.000 1.111 71 S CA -0.815 57.672 58.200 0.479 0.000 0.887 71 S CB 1.890 65.258 63.200 0.280 0.000 1.095 71 S HN 0.596 nan 8.310 nan 0.000 0.476 72 I N 1.787 122.543 120.570 0.310 0.000 2.802 72 I HA 0.443 4.614 4.170 0.000 0.000 0.298 72 I C -1.726 174.432 176.117 0.069 0.000 1.176 72 I CA -0.628 60.656 61.300 -0.026 0.000 1.025 72 I CB 2.142 39.743 38.000 -0.665 0.000 1.243 72 I HN 0.633 nan 8.210 nan 0.000 0.424 73 N N 7.061 125.765 118.700 0.008 0.000 2.589 73 N HA 0.277 5.017 4.740 0.000 0.000 0.232 73 N C 0.686 176.194 175.510 -0.003 0.000 1.015 73 N CA -0.533 52.541 53.050 0.040 0.000 0.931 73 N CB 0.581 39.075 38.487 0.012 0.000 1.150 73 N HN 0.641 nan 8.380 nan 0.000 0.512 74 I N -1.124 119.452 120.570 0.010 0.000 3.176 74 I HA 0.054 4.225 4.170 0.000 0.000 0.275 74 I C 0.367 176.483 176.117 -0.002 0.000 1.298 74 I CA 0.624 61.914 61.300 -0.017 0.000 1.445 74 I CB 0.078 38.072 38.000 -0.010 0.000 1.075 74 I HN 0.097 nan 8.210 nan 0.000 0.482 75 D N 1.326 121.734 120.400 0.013 0.000 2.347 75 D HA 0.070 4.710 4.640 0.000 0.000 0.215 75 D C 2.007 178.307 176.300 0.001 0.000 0.976 75 D CA 1.021 55.028 54.000 0.011 0.000 0.884 75 D CB 0.396 41.208 40.800 0.019 0.000 0.915 75 D HN 0.487 nan 8.370 nan 0.000 0.526 76 L N -1.615 119.603 121.223 -0.007 0.000 2.600 76 L HA 0.171 4.511 4.340 0.000 0.000 0.213 76 L C 1.031 177.888 176.870 -0.022 0.000 1.045 76 L CA 0.252 55.084 54.840 -0.013 0.000 0.863 76 L CB 0.669 42.720 42.059 -0.013 0.000 1.189 76 L HN -0.178 nan 8.230 nan 0.000 0.484 77 T N -1.224 113.307 114.554 -0.038 0.000 2.864 77 T HA 0.355 4.705 4.350 0.000 0.000 0.299 77 T C -0.417 174.236 174.700 -0.078 0.000 1.166 77 T CA -0.496 61.574 62.100 -0.050 0.000 1.007 77 T CB 1.743 70.579 68.868 -0.053 0.000 1.219 77 T HN -0.160 nan 8.240 nan 0.000 0.506 78 K N 1.087 121.447 120.400 -0.065 0.000 2.414 78 K HA 0.347 4.667 4.320 0.000 0.000 0.204 78 K C 0.414 176.968 176.600 -0.076 0.000 1.026 78 K CA -0.083 56.160 56.287 -0.073 0.000 1.108 78 K CB 1.028 33.512 32.500 -0.027 0.000 0.855 78 K HN 0.671 nan 8.250 nan 0.000 0.517 79 G N 0.525 109.274 108.800 -0.086 0.000 2.687 79 G HA2 0.505 4.465 3.960 0.000 0.000 0.301 79 G HA3 0.505 4.465 3.960 0.000 0.000 0.301 79 G C -1.119 173.770 174.900 -0.018 0.000 1.416 79 G CA -0.556 44.532 45.100 -0.019 0.000 1.005 79 G HN -0.074 nan 8.290 nan 0.000 0.509 80 F N 1.625 121.629 119.950 0.090 0.000 2.495 80 F HA 0.311 4.838 4.527 0.001 0.000 0.365 80 F C 1.398 177.281 175.800 0.138 0.000 1.090 80 F CA 0.288 58.387 58.000 0.165 0.000 1.235 80 F CB 1.302 40.500 39.000 0.331 0.000 1.119 80 F HN 0.246 nan 8.300 nan 0.000 0.562 81 S N 1.134 117.004 115.700 0.282 0.000 2.593 81 S HA 0.263 4.733 4.470 0.000 0.000 0.269 81 S C 0.898 175.629 174.600 0.218 0.000 1.334 81 S CA 0.030 58.333 58.200 0.172 0.000 1.015 81 S CB 1.194 64.454 63.200 0.100 0.000 0.912 81 S HN 0.849 nan 8.310 nan 0.000 0.541 82 T N -0.933 113.711 114.554 0.150 0.000 3.426 82 T HA 0.275 4.625 4.350 0.000 0.000 0.195 82 T C -0.209 174.634 174.700 0.238 0.000 0.963 82 T CA -0.167 62.059 62.100 0.210 0.000 1.154 82 T CB -0.075 68.876 68.868 0.139 0.000 1.377 82 T HN 0.616 nan 8.240 nan 0.000 0.342 83 H N -0.197 118.910 119.070 0.062 0.000 2.954 83 H HA 0.374 4.930 4.556 0.001 0.000 0.361 83 H C -0.112 175.241 175.328 0.042 0.000 1.122 83 H CA -0.313 55.783 56.048 0.080 0.000 1.217 83 H CB 1.993 31.805 29.762 0.084 0.000 1.776 83 H HN 0.604 nan 8.280 nan 0.000 0.533 84 H N 2.577 121.587 119.070 -0.101 0.000 2.491 84 H HA 0.026 4.582 4.556 -0.000 0.000 0.290 84 H C -0.077 175.107 175.328 -0.241 0.000 1.050 84 H CA 0.829 56.807 56.048 -0.117 0.000 1.309 84 H CB 0.476 30.186 29.762 -0.088 0.000 1.392 84 H HN 0.419 nan 8.280 nan 0.000 0.554 85 H N -0.040 119.338 119.070 0.513 0.000 2.439 85 H HA 0.084 4.640 4.556 -0.000 0.000 0.228 85 H C -0.830 174.560 175.328 0.103 0.000 1.423 85 H CA -0.544 55.682 56.048 0.297 0.000 1.386 85 H CB 0.191 30.074 29.762 0.202 0.000 1.641 85 H HN 0.238 nan 8.280 nan 0.000 0.508 86 M N 3.358 122.996 119.600 0.063 0.000 2.238 86 M HA 0.087 4.567 4.480 0.000 0.000 0.350 86 M C -0.178 176.002 176.300 -0.200 0.000 1.321 86 M CA 0.264 55.469 55.300 -0.159 0.000 1.097 86 M CB -0.016 32.455 32.600 -0.215 0.000 1.713 86 M HN 0.640 nan 8.290 nan 0.000 0.455 87 N N 3.402 121.870 118.700 -0.387 0.000 3.116 87 N HA 0.539 5.279 4.740 0.000 0.000 0.244 87 N C -2.936 172.163 175.510 -0.686 0.000 1.485 87 N CA -1.449 51.169 53.050 -0.720 0.000 0.884 87 N CB 0.341 38.431 38.487 -0.661 0.000 1.415 87 N HN 0.188 nan 8.380 nan 0.000 0.524 88 P HA -0.134 nan 4.420 nan 0.000 0.218 88 P C 1.291 178.344 177.300 -0.411 0.000 1.146 88 P CA 0.768 63.518 63.100 -0.583 0.000 0.813 88 P CB 0.427 31.734 31.700 -0.654 0.000 0.778 89 V N -0.115 119.553 119.914 -0.410 0.000 2.379 89 V HA -0.144 3.976 4.120 0.000 0.000 0.245 89 V C 1.855 177.742 176.094 -0.345 0.000 1.044 89 V CA 0.865 62.983 62.300 -0.304 0.000 1.036 89 V CB -0.711 30.965 31.823 -0.244 0.000 0.664 89 V HN -0.075 nan 8.190 nan 0.000 0.453 90 I N 0.009 120.314 120.570 -0.441 0.000 2.179 90 I HA -0.208 3.962 4.170 0.000 0.000 0.242 90 I C 2.370 178.062 176.117 -0.709 0.000 1.088 90 I CA 1.808 62.754 61.300 -0.589 0.000 1.357 90 I CB -1.003 36.556 38.000 -0.735 0.000 1.051 90 I HN 0.250 nan 8.210 nan 0.000 0.409 91 I N 0.640 120.909 120.570 -0.501 0.000 2.264 91 I HA -0.274 3.897 4.170 0.000 0.000 0.248 91 I C 1.811 177.717 176.117 -0.353 0.000 1.111 91 I CA 0.264 61.342 61.300 -0.369 0.000 1.382 91 I CB -0.359 37.545 38.000 -0.161 0.000 1.060 91 I HN -0.196 nan 8.210 nan 0.000 0.418 92 A N 1.325 123.972 122.820 -0.289 0.000 1.978 92 A HA -0.072 4.249 4.320 0.000 0.000 0.220 92 A C 1.929 179.423 177.584 -0.150 0.000 1.170 92 A CA 0.898 52.819 52.037 -0.193 0.000 0.636 92 A CB -0.559 18.344 19.000 -0.161 0.000 0.810 92 A HN 0.206 nan 8.150 nan 0.000 0.448 93 K N -1.533 118.743 120.400 -0.207 0.000 2.148 93 K HA -0.107 4.213 4.320 0.000 0.000 0.204 93 K C 1.692 178.333 176.600 0.068 0.000 1.050 93 K CA 1.381 57.601 56.287 -0.111 0.000 0.942 93 K CB -0.246 32.150 32.500 -0.174 0.000 0.724 93 K HN 0.602 nan 8.250 nan 0.000 0.446 94 Y N 1.040 121.336 120.300 -0.007 0.000 2.206 94 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 94 Y C 2.140 178.120 175.900 0.133 0.000 1.123 94 Y CA 0.206 58.401 58.100 0.158 0.000 1.142 94 Y CB -0.676 37.965 38.460 0.302 0.000 1.006 94 Y HN -0.055 nan 8.280 nan 0.000 0.518 95 R N -0.024 120.482 120.500 0.010 0.000 2.190 95 R HA -0.259 4.081 4.340 0.000 0.000 0.255 95 R C 1.815 178.217 176.300 0.171 0.000 1.143 95 R CA 1.977 58.084 56.100 0.012 0.000 0.965 95 R CB -0.358 29.898 30.300 -0.073 0.000 0.889 95 R HN 0.376 nan 8.270 nan 0.000 0.448 96 Q N 0.292 120.166 119.800 0.124 0.000 2.360 96 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 96 Q C 0.032 176.090 176.000 0.096 0.000 0.915 96 Q CA 0.286 56.148 55.803 0.099 0.000 0.943 96 Q CB 0.955 29.721 28.738 0.047 0.000 1.064 96 Q HN 0.209 nan 8.270 nan 0.000 0.511 97 V N -1.334 118.674 119.914 0.158 0.000 2.667 97 V HA 0.631 4.751 4.120 0.000 0.000 0.308 97 V C -2.668 173.569 176.094 0.238 0.000 1.048 97 V CA -2.549 59.808 62.300 0.095 0.000 0.928 97 V CB 1.711 33.546 31.823 0.021 0.000 1.004 97 V HN -0.135 nan 8.190 nan 0.000 0.444 98 P HA 0.327 nan 4.420 nan 0.000 0.276 98 P C -1.538 176.035 177.300 0.455 0.000 1.244 98 P CA -0.058 63.196 63.100 0.255 0.000 0.801 98 P CB 0.679 32.451 31.700 0.120 0.000 1.006 99 W N 0.732 122.092 121.300 0.101 0.000 2.627 99 W HA 0.433 5.093 4.660 0.000 0.000 0.339 99 W C -0.318 176.197 176.519 -0.007 0.000 1.058 99 W CA -0.500 56.817 57.345 -0.047 0.000 1.223 99 W CB 0.873 30.164 29.460 -0.282 0.000 1.389 99 W HN 0.070 nan 8.180 nan 0.000 0.541 100 I N 3.721 124.319 120.570 0.047 0.000 2.382 100 I HA 0.264 4.434 4.170 0.000 0.000 0.285 100 I C -1.104 174.970 176.117 -0.073 0.000 1.007 100 I CA -1.186 60.150 61.300 0.059 0.000 1.142 100 I CB 0.095 38.092 38.000 -0.005 0.000 1.289 100 I HN 0.149 nan 8.210 nan 0.000 0.453 101 F N 4.666 124.670 119.950 0.090 0.000 2.411 101 F HA 0.634 5.161 4.527 0.000 0.000 0.352 101 F C 0.657 176.579 175.800 0.203 0.000 1.123 101 F CA -0.575 57.429 58.000 0.006 0.000 1.044 101 F CB 1.723 40.557 39.000 -0.276 0.000 1.135 101 F HN 0.495 nan 8.300 nan 0.000 0.461 102 A N 5.224 128.309 122.820 0.442 0.000 2.317 102 A HA 0.820 5.140 4.320 0.000 0.000 0.327 102 A C -0.637 177.213 177.584 0.443 0.000 1.178 102 A CA -0.601 51.647 52.037 0.352 0.000 0.817 102 A CB 0.505 19.664 19.000 0.265 0.000 1.189 102 A HN 0.748 nan 8.150 nan 0.000 0.489 103 I N 2.216 122.925 120.570 0.231 0.000 2.378 103 I HA 0.406 4.576 4.170 0.000 0.000 0.291 103 I C -1.157 174.925 176.117 -0.059 0.000 0.992 103 I CA -0.309 61.105 61.300 0.189 0.000 1.154 103 I CB 1.150 39.284 38.000 0.223 0.000 1.315 103 I HN 0.646 nan 8.210 nan 0.000 0.448 104 Y N 4.604 124.967 120.300 0.105 0.000 2.524 104 Y HA 0.523 5.074 4.550 0.001 0.000 0.344 104 Y C 0.139 176.064 175.900 0.042 0.000 1.012 104 Y CA -0.993 57.151 58.100 0.073 0.000 1.068 104 Y CB 1.848 40.345 38.460 0.060 0.000 1.249 104 Y HN 0.310 nan 8.280 nan 0.000 0.468 105 R N 1.904 122.534 120.500 0.217 0.000 2.423 105 R HA 0.339 4.680 4.340 0.000 0.000 0.293 105 R C 0.614 176.990 176.300 0.128 0.000 1.196 105 R CA 0.412 56.587 56.100 0.125 0.000 1.262 105 R CB 0.502 30.852 30.300 0.083 0.000 1.116 105 R HN 1.074 nan 8.270 nan 0.000 0.566 106 G N 2.499 111.363 108.800 0.106 0.000 4.610 106 G HA2 -0.369 3.591 3.960 0.000 0.000 0.323 106 G HA3 -0.369 3.591 3.960 0.000 0.000 0.323 106 G C 0.670 175.602 174.900 0.054 0.000 1.377 106 G CA 0.558 45.694 45.100 0.060 0.000 1.023 106 G HN 0.532 nan 8.290 nan 0.000 0.755 107 I N 1.907 122.527 120.570 0.084 0.000 4.471 107 I HA 0.517 4.687 4.170 0.000 0.000 0.326 107 I C 1.539 177.802 176.117 0.244 0.000 1.300 107 I CA 0.788 62.131 61.300 0.072 0.000 1.237 107 I CB 0.324 38.329 38.000 0.010 0.000 1.195 107 I HN 0.592 nan 8.210 nan 0.000 0.427 108 A N 2.234 125.188 122.820 0.224 0.000 2.347 108 A HA 0.299 4.619 4.320 0.000 0.000 0.287 108 A C -0.068 177.636 177.584 0.200 0.000 1.199 108 A CA -0.175 51.980 52.037 0.195 0.000 0.851 108 A CB -0.027 19.033 19.000 0.100 0.000 1.118 108 A HN 0.353 nan 8.150 nan 0.000 0.525 109 I N 1.938 122.555 120.570 0.078 0.000 2.648 109 I HA 0.082 4.253 4.170 0.000 0.000 0.284 109 I C 1.051 177.114 176.117 -0.090 0.000 1.153 109 I CA 0.241 61.326 61.300 -0.359 0.000 1.426 109 I CB 0.763 38.531 38.000 -0.387 0.000 1.381 109 I HN 0.881 nan 8.210 nan 0.000 0.571 110 E N 5.826 125.962 120.200 -0.107 0.000 2.367 110 E HA 0.324 4.674 4.350 0.000 0.000 0.204 110 E C -0.458 176.174 176.600 0.054 0.000 0.840 110 E CA 0.465 56.870 56.400 0.009 0.000 1.051 110 E CB 1.020 30.731 29.700 0.018 0.000 1.051 110 E HN 0.730 nan 8.360 nan 0.000 0.509 111 A N 0.224 123.097 122.820 0.088 0.000 2.586 111 A HA 0.683 5.003 4.320 0.000 0.000 0.290 111 A C -1.506 176.182 177.584 0.173 0.000 1.086 111 A CA -0.637 51.484 52.037 0.140 0.000 0.665 111 A CB 0.951 20.030 19.000 0.132 0.000 1.279 111 A HN 0.061 nan 8.150 nan 0.000 0.423 112 I N 0.230 120.863 120.570 0.106 0.000 2.569 112 I HA 0.489 4.659 4.170 0.000 0.000 0.290 112 I C -1.668 174.434 176.117 -0.025 0.000 1.088 112 I CA -0.363 61.012 61.300 0.124 0.000 1.047 112 I CB 2.122 40.167 38.000 0.075 0.000 1.237 112 I HN 0.666 nan 8.210 nan 0.000 0.421 113 Y N 3.789 124.194 120.300 0.175 0.000 2.499 113 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 113 Y C -0.130 175.900 175.900 0.216 0.000 0.987 113 Y CA -0.770 57.428 58.100 0.164 0.000 1.044 113 Y CB 2.163 40.704 38.460 0.134 0.000 1.245 113 Y HN 0.424 nan 8.280 nan 0.000 0.461 114 R N 2.665 123.362 120.500 0.328 0.000 2.387 114 R HA 0.706 5.047 4.340 0.000 0.000 0.314 114 R C -2.128 174.356 176.300 0.306 0.000 0.958 114 R CA -0.656 55.626 56.100 0.304 0.000 0.846 114 R CB 0.722 31.152 30.300 0.218 0.000 1.147 114 R HN 0.684 nan 8.270 nan 0.000 0.447 115 L N 3.369 124.801 121.223 0.348 0.000 2.346 115 L HA 0.402 4.742 4.340 0.000 0.000 0.276 115 L C -0.258 176.741 176.870 0.214 0.000 1.006 115 L CA -0.501 54.492 54.840 0.255 0.000 0.817 115 L CB 1.913 44.128 42.059 0.261 0.000 1.272 115 L HN 0.613 nan 8.230 nan 0.000 0.421 116 E N 3.222 123.505 120.200 0.139 0.000 2.280 116 E HA 0.309 4.659 4.350 0.000 0.000 0.264 116 E C -1.815 174.832 176.600 0.079 0.000 1.064 116 E CA -1.856 54.614 56.400 0.117 0.000 0.900 116 E CB 0.612 30.367 29.700 0.091 0.000 1.123 116 E HN 0.285 nan 8.360 nan 0.000 0.418 117 P HA -0.192 nan 4.420 nan 0.000 0.216 117 P C 1.237 178.563 177.300 0.044 0.000 1.154 117 P CA 1.487 64.657 63.100 0.117 0.000 0.865 117 P CB 0.309 32.097 31.700 0.146 0.000 0.789 118 K N -0.345 120.078 120.400 0.039 0.000 2.152 118 K HA -0.156 4.164 4.320 0.000 0.000 0.206 118 K C 1.018 177.606 176.600 -0.021 0.000 1.048 118 K CA 1.437 57.733 56.287 0.016 0.000 0.933 118 K CB -0.823 31.693 32.500 0.027 0.000 0.721 118 K HN 0.146 nan 8.250 nan 0.000 0.447 119 D N -0.100 120.283 120.400 -0.028 0.000 2.340 119 D HA 0.024 4.665 4.640 0.000 0.000 0.220 119 D C 1.315 177.550 176.300 -0.109 0.000 1.039 119 D CA 0.293 54.257 54.000 -0.059 0.000 0.866 119 D CB 0.314 41.106 40.800 -0.014 0.000 0.913 119 D HN 0.161 nan 8.370 nan 0.000 0.523 120 L N -0.033 121.043 121.223 -0.246 0.000 2.701 120 L HA 0.121 4.462 4.340 0.000 0.000 0.238 120 L C 2.039 178.412 176.870 -0.828 0.000 1.106 120 L CA 0.015 54.510 54.840 -0.575 0.000 0.898 120 L CB 0.533 42.068 42.059 -0.872 0.000 1.188 120 L HN -0.205 nan 8.230 nan 0.000 0.508 121 E N 0.733 120.672 120.200 -0.434 0.000 2.171 121 E HA -0.222 4.128 4.350 0.000 0.000 0.197 121 E C 2.121 178.556 176.600 -0.276 0.000 0.997 121 E CA 1.352 57.596 56.400 -0.260 0.000 0.810 121 E CB 0.151 29.822 29.700 -0.048 0.000 0.738 121 E HN 0.218 nan 8.360 nan 0.000 0.467 122 F N 0.847 120.551 119.950 -0.410 0.000 2.126 122 F HA -0.237 4.290 4.527 0.000 0.000 0.299 122 F C 0.964 176.313 175.800 -0.751 0.000 1.096 122 F CA 0.480 58.184 58.000 -0.493 0.000 1.255 122 F CB -0.182 38.523 39.000 -0.492 0.000 0.997 122 F HN -0.305 nan 8.300 nan 0.000 0.479 123 Y N -0.891 118.918 120.300 -0.819 0.000 2.243 123 Y HA -0.173 4.377 4.550 0.001 0.000 0.293 123 Y C 2.410 177.498 175.900 -1.353 0.000 1.124 123 Y CA -0.086 57.236 58.100 -1.295 0.000 1.159 123 Y CB -0.430 37.208 38.460 -1.370 0.000 1.008 123 Y HN -0.192 nan 8.280 nan 0.000 0.527 124 Y N 0.532 120.417 120.300 -0.693 0.000 2.165 124 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 124 Y C 2.078 177.830 175.900 -0.247 0.000 1.155 124 Y CA -0.321 57.576 58.100 -0.338 0.000 1.164 124 Y CB -0.953 37.438 38.460 -0.116 0.000 0.978 124 Y HN -0.180 nan 8.280 nan 0.000 0.513 125 D N -0.226 120.077 120.400 -0.161 0.000 2.117 125 D HA -0.074 4.566 4.640 0.000 0.000 0.198 125 D C 1.361 177.547 176.300 -0.191 0.000 0.982 125 D CA 0.607 54.523 54.000 -0.140 0.000 0.828 125 D CB 0.052 40.749 40.800 -0.172 0.000 0.967 125 D HN 0.400 nan 8.370 nan 0.000 0.464 126 K N 0.381 120.514 120.400 -0.445 0.000 2.026 126 K HA -0.080 4.240 4.320 0.000 0.000 0.208 126 K C 2.028 178.626 176.600 -0.004 0.000 1.048 126 K CA 0.474 56.541 56.287 -0.366 0.000 0.929 126 K CB 0.059 32.148 32.500 -0.685 0.000 0.713 126 K HN -0.071 nan 8.250 nan 0.000 0.439 127 W N 1.567 122.867 121.300 0.000 0.000 2.388 127 W HA -0.003 4.658 4.660 0.002 0.000 0.294 127 W C 1.583 178.146 176.519 0.074 0.000 1.212 127 W CA -0.612 56.772 57.345 0.065 0.000 1.271 127 W CB -0.674 28.849 29.460 0.104 0.000 1.126 127 W HN 0.080 nan 8.180 nan 0.000 0.535 128 E N 0.162 120.519 120.200 0.261 0.000 2.106 128 E HA -0.183 4.168 4.350 0.000 0.000 0.192 128 E C 2.301 179.097 176.600 0.326 0.000 0.984 128 E CA 1.073 57.597 56.400 0.206 0.000 0.806 128 E CB -0.026 29.783 29.700 0.183 0.000 0.750 128 E HN 0.075 nan 8.360 nan 0.000 0.458 129 R N 0.571 121.229 120.500 0.262 0.000 2.073 129 R HA -0.133 4.207 4.340 0.000 0.000 0.234 129 R C 2.347 178.795 176.300 0.246 0.000 1.134 129 R CA 1.704 57.955 56.100 0.251 0.000 0.952 129 R CB -0.021 30.345 30.300 0.110 0.000 0.850 129 R HN -0.044 nan 8.270 nan 0.000 0.433 130 K N -0.712 119.818 120.400 0.216 0.000 2.057 130 K HA -0.209 4.111 4.320 0.000 0.000 0.206 130 K C 1.862 178.577 176.600 0.192 0.000 1.050 130 K CA 1.565 57.965 56.287 0.188 0.000 0.935 130 K CB -0.317 32.297 32.500 0.190 0.000 0.715 130 K HN 0.239 nan 8.250 nan 0.000 0.439 131 W N 0.890 122.192 121.300 0.003 0.000 2.321 131 W HA -0.272 4.388 4.660 -0.000 0.000 0.306 131 W C 1.493 177.934 176.519 -0.131 0.000 1.217 131 W CA 1.853 59.128 57.345 -0.117 0.000 1.257 131 W CB -0.407 28.892 29.460 -0.268 0.000 1.145 131 W HN 0.129 nan 8.180 nan 0.000 0.509 132 Y N 0.121 120.484 120.300 0.106 0.000 2.133 132 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 132 Y C 2.886 178.771 175.900 -0.026 0.000 1.134 132 Y CA 2.125 60.208 58.100 -0.029 0.000 1.133 132 Y CB -1.259 37.255 38.460 0.090 0.000 0.987 132 Y HN -0.215 nan 8.280 nan 0.000 0.502 133 S N -0.126 115.678 115.700 0.173 0.000 2.392 133 S HA -0.203 4.267 4.470 0.000 0.000 0.232 133 S C 1.044 175.663 174.600 0.033 0.000 1.041 133 S CA 1.749 60.005 58.200 0.093 0.000 1.026 133 S CB -0.413 62.840 63.200 0.088 0.000 0.845 133 S HN 0.448 nan 8.310 nan 0.000 0.465 134 D N 0.219 120.615 120.400 -0.007 0.000 2.319 134 D HA 0.302 4.942 4.640 0.000 0.000 0.230 134 D C 1.212 177.457 176.300 -0.091 0.000 1.094 134 D CA 0.555 54.532 54.000 -0.040 0.000 0.856 134 D CB -0.215 40.569 40.800 -0.027 0.000 0.915 134 D HN 0.445 nan 8.370 nan 0.000 0.517 135 G N 1.520 110.261 108.800 -0.098 0.000 2.171 135 G HA2 -0.316 3.645 3.960 0.000 0.000 0.238 135 G HA3 -0.316 3.645 3.960 0.000 0.000 0.238 135 G C -0.050 174.716 174.900 -0.224 0.000 1.039 135 G CA -0.056 44.962 45.100 -0.137 0.000 0.759 135 G HN 0.385 nan 8.290 nan 0.000 0.501 136 H N -1.882 116.696 119.070 -0.820 0.000 2.931 136 H HA -0.124 4.432 4.556 0.000 0.000 0.290 136 H C 0.718 175.611 175.328 -0.724 0.000 1.264 136 H CA 1.430 56.621 56.048 -1.429 0.000 1.140 136 H CB -1.293 27.914 29.762 -0.924 0.000 1.343 136 H HN 0.812 nan 8.280 nan 0.000 0.403 137 K N 1.583 121.746 120.400 -0.395 0.000 2.211 137 K HA 0.160 4.481 4.320 0.000 0.000 0.275 137 K C -0.363 176.332 176.600 0.158 0.000 1.024 137 K CA -0.731 55.527 56.287 -0.048 0.000 0.887 137 K CB 0.802 33.284 32.500 -0.029 0.000 1.084 137 K HN 0.077 nan 8.250 nan 0.000 0.463 138 D N 3.410 123.982 120.400 0.287 0.000 2.472 138 D HA 0.008 4.648 4.640 0.000 0.000 0.237 138 D C 0.315 176.724 176.300 0.181 0.000 1.141 138 D CA 0.416 54.604 54.000 0.313 0.000 0.875 138 D CB 0.585 41.553 40.800 0.280 0.000 1.192 138 D HN 0.397 nan 8.370 nan 0.000 0.450 139 I N 2.061 122.709 120.570 0.131 0.000 2.395 139 I HA 0.031 4.201 4.170 0.000 0.000 0.289 139 I C 0.859 176.959 176.117 -0.029 0.000 1.023 139 I CA -0.598 60.725 61.300 0.037 0.000 1.350 139 I CB 0.582 38.572 38.000 -0.017 0.000 1.409 139 I HN 0.097 nan 8.210 nan 0.000 0.507 140 N N 6.480 125.153 118.700 -0.046 0.000 2.555 140 N HA -0.002 4.738 4.740 0.000 0.000 0.244 140 N C 0.042 175.471 175.510 -0.135 0.000 1.114 140 N CA 0.221 53.215 53.050 -0.094 0.000 0.963 140 N CB -0.316 38.120 38.487 -0.085 0.000 1.276 140 N HN 0.562 nan 8.380 nan 0.000 0.510 141 N N 1.902 120.521 118.700 -0.136 0.000 2.696 141 N HA -0.128 4.612 4.740 0.000 0.000 0.256 141 N C -2.548 172.890 175.510 -0.119 0.000 1.031 141 N CA 0.129 53.099 53.050 -0.132 0.000 0.730 141 N CB -0.372 38.009 38.487 -0.177 0.000 0.894 141 N HN 0.462 nan 8.380 nan 0.000 0.544 142 P HA 0.119 nan 4.420 nan 0.000 0.271 142 P C -0.398 176.889 177.300 -0.021 0.000 1.218 142 P CA 0.168 63.200 63.100 -0.113 0.000 0.780 142 P CB 0.725 32.265 31.700 -0.268 0.000 0.901 143 K N 2.336 122.791 120.400 0.091 0.000 2.118 143 K HA 0.531 4.852 4.320 0.000 0.000 0.254 143 K C 0.157 176.802 176.600 0.075 0.000 0.961 143 K CA -0.890 55.465 56.287 0.113 0.000 0.876 143 K CB 1.323 33.875 32.500 0.087 0.000 1.077 143 K HN 0.475 nan 8.250 nan 0.000 0.440 144 I N 3.709 124.308 120.570 0.049 0.000 2.328 144 I HA 0.193 4.363 4.170 0.000 0.000 0.287 144 I C -2.204 173.922 176.117 0.015 0.000 1.012 144 I CA -2.371 58.786 61.300 -0.238 0.000 1.195 144 I CB 1.520 39.370 38.000 -0.251 0.000 1.350 144 I HN 0.129 nan 8.210 nan 0.000 0.464 145 P HA -0.013 nan 4.420 nan 0.000 0.266 145 P C 1.037 178.413 177.300 0.127 0.000 1.195 145 P CA -0.062 63.090 63.100 0.086 0.000 0.768 145 P CB 0.827 32.602 31.700 0.124 0.000 0.838 146 V N 3.694 123.670 119.914 0.102 0.000 2.407 146 V HA -0.250 3.870 4.120 0.000 0.000 0.248 146 V C 2.299 178.407 176.094 0.023 0.000 1.055 146 V CA 1.912 64.278 62.300 0.109 0.000 1.049 146 V CB -0.960 30.867 31.823 0.007 0.000 0.662 146 V HN 0.650 nan 8.190 nan 0.000 0.455 147 K N -0.684 119.734 120.400 0.030 0.000 2.097 147 K HA -0.239 4.082 4.320 0.000 0.000 0.206 147 K C 2.205 178.807 176.600 0.004 0.000 1.049 147 K CA 1.745 58.032 56.287 -0.000 0.000 0.933 147 K CB -0.348 32.165 32.500 0.022 0.000 0.717 147 K HN 0.523 nan 8.250 nan 0.000 0.442 148 Y N 0.662 120.937 120.300 -0.041 0.000 2.181 148 Y HA -0.235 4.315 4.550 0.001 0.000 0.288 148 Y C 1.800 177.646 175.900 -0.089 0.000 1.146 148 Y CA 1.482 59.586 58.100 0.007 0.000 1.164 148 Y CB -0.194 38.284 38.460 0.031 0.000 0.982 148 Y HN -0.155 nan 8.280 nan 0.000 0.515 149 V N 0.522 120.391 119.914 -0.074 0.000 2.295 149 V HA -0.395 3.726 4.120 0.000 0.000 0.246 149 V C 2.371 178.158 176.094 -0.512 0.000 1.049 149 V CA 2.464 64.539 62.300 -0.375 0.000 1.024 149 V CB -0.656 30.820 31.823 -0.579 0.000 0.648 149 V HN 0.476 nan 8.190 nan 0.000 0.447 150 M N -0.684 118.583 119.600 -0.556 0.000 2.159 150 M HA -0.185 4.295 4.480 0.000 0.000 0.263 150 M C 2.163 178.237 176.300 -0.377 0.000 1.063 150 M CA 1.842 56.691 55.300 -0.752 0.000 1.110 150 M CB -0.446 31.894 32.600 -0.434 0.000 1.374 150 M HN 0.425 nan 8.290 nan 0.000 0.411 151 E N -0.891 119.139 120.200 -0.284 0.000 2.076 151 E HA -0.122 4.228 4.350 0.000 0.000 0.190 151 E C 1.908 178.291 176.600 -0.362 0.000 0.979 151 E CA 0.811 57.038 56.400 -0.289 0.000 0.807 151 E CB -0.115 29.392 29.700 -0.321 0.000 0.761 151 E HN 0.634 nan 8.360 nan 0.000 0.454 152 H N 0.223 119.068 119.070 -0.376 0.000 2.482 152 H HA 0.100 4.656 4.556 0.000 0.000 0.286 152 H C 1.281 176.515 175.328 -0.157 0.000 1.017 152 H CA 0.722 56.569 56.048 -0.336 0.000 1.322 152 H CB 0.131 29.552 29.762 -0.568 0.000 1.426 152 H HN 0.043 nan 8.280 nan 0.000 0.546 153 G N 0.281 109.081 108.800 -0.000 0.000 2.621 153 G HA2 0.196 4.157 3.960 0.000 0.000 0.271 153 G HA3 0.196 4.157 3.960 0.000 0.000 0.271 153 G C -0.454 174.583 174.900 0.229 0.000 1.236 153 G CA -0.275 44.910 45.100 0.141 0.000 0.958 153 G HN 0.082 nan 8.290 nan 0.000 0.512 154 T N 0.514 115.214 114.554 0.243 0.000 2.772 154 T HA 0.293 4.644 4.350 0.000 0.000 0.288 154 T C 0.225 174.978 174.700 0.088 0.000 0.994 154 T CA -0.424 61.769 62.100 0.154 0.000 0.951 154 T CB 1.056 69.981 68.868 0.094 0.000 0.933 154 T HN 0.485 nan 8.240 nan 0.000 0.447 155 K N 3.983 124.335 120.400 -0.080 0.000 2.416 155 K HA 0.196 4.517 4.320 0.000 0.000 0.283 155 K C 0.992 177.456 176.600 -0.227 0.000 1.037 155 K CA -0.077 55.913 56.287 -0.494 0.000 0.995 155 K CB 0.174 32.346 32.500 -0.546 0.000 0.938 155 K HN 0.720 nan 8.250 nan 0.000 0.475 156 I N 1.481 121.941 120.570 -0.183 0.000 4.154 156 I HA 0.278 4.448 4.170 0.000 0.000 0.334 156 I C -0.447 175.686 176.117 0.027 0.000 1.371 156 I CA -0.593 60.676 61.300 -0.050 0.000 1.110 156 I CB 0.195 38.193 38.000 -0.005 0.000 1.085 156 I HN 0.549 nan 8.210 nan 0.000 0.398 157 Y N 0.000 120.192 120.300 -0.180 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.018 58.100 -0.137 0.000 1.940 157 Y CB 0.000 38.396 38.460 -0.106 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758