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 2bkc_1_F DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.119 176.094 0.042 0.000 1.182 7 V CA 0.000 62.330 62.300 0.050 0.000 1.235 7 V CB 0.000 31.873 31.823 0.083 0.000 1.184 8 D N -1.711 118.723 120.400 0.058 0.000 2.585 8 D HA 0.490 5.133 4.640 0.005 0.000 0.254 8 D C 0.627 176.975 176.300 0.080 0.000 1.067 8 D CA 0.312 54.339 54.000 0.044 0.000 1.090 8 D CB 1.133 41.949 40.800 0.027 0.000 1.408 8 D HN 0.430 nan 8.370 nan 0.000 0.554 9 T N -0.292 114.293 114.554 0.052 0.000 2.746 9 T HA -0.110 4.242 4.350 0.005 0.000 0.267 9 T C 1.527 176.294 174.700 0.113 0.000 1.039 9 T CA 1.406 63.552 62.100 0.077 0.000 1.142 9 T CB -0.172 68.709 68.868 0.022 0.000 0.866 9 T HN 0.373 nan 8.240 nan 0.000 0.444 10 K N 0.962 121.397 120.400 0.058 0.000 2.057 10 K HA -0.099 4.224 4.320 0.005 0.000 0.207 10 K C 2.371 178.982 176.600 0.019 0.000 1.049 10 K CA 1.284 57.586 56.287 0.025 0.000 0.931 10 K CB -0.147 32.349 32.500 -0.006 0.000 0.714 10 K HN 0.468 nan 8.250 nan 0.000 0.440 11 E N 0.080 120.311 120.200 0.051 0.000 2.152 11 E HA -0.150 4.203 4.350 0.005 0.000 0.192 11 E C 1.765 178.434 176.600 0.116 0.000 0.983 11 E CA 0.687 57.123 56.400 0.061 0.000 0.818 11 E CB -0.113 29.635 29.700 0.081 0.000 0.758 11 E HN 0.208 nan 8.360 nan 0.000 0.467 12 F N 0.989 120.968 119.950 0.048 0.000 2.134 12 F HA -0.196 4.334 4.527 0.004 0.000 0.299 12 F C 1.834 177.697 175.800 0.105 0.000 1.097 12 F CA 0.924 58.969 58.000 0.077 0.000 1.264 12 F CB 0.037 39.054 39.000 0.028 0.000 1.001 12 F HN -0.019 nan 8.300 nan 0.000 0.479 13 L N 0.698 121.972 121.223 0.086 0.000 2.056 13 L HA -0.190 4.153 4.340 0.005 0.000 0.207 13 L C 2.199 179.039 176.870 -0.051 0.000 1.078 13 L CA 1.479 56.330 54.840 0.017 0.000 0.749 13 L CB -1.630 40.472 42.059 0.071 0.000 0.901 13 L HN 0.154 nan 8.230 nan 0.000 0.433 14 N N -1.319 117.343 118.700 -0.063 0.000 2.166 14 N HA -0.228 4.515 4.740 0.005 0.000 0.186 14 N C 2.002 177.589 175.510 0.128 0.000 1.019 14 N CA 1.012 53.987 53.050 -0.125 0.000 0.856 14 N CB -0.200 37.984 38.487 -0.504 0.000 0.993 14 N HN 0.458 nan 8.380 nan 0.000 0.426 15 H N 0.246 119.328 119.070 0.020 0.000 2.387 15 H HA -0.038 4.521 4.556 0.005 0.000 0.299 15 H C 1.003 176.307 175.328 -0.040 0.000 1.090 15 H CA 1.226 57.304 56.048 0.049 0.000 1.332 15 H CB 0.503 30.219 29.762 -0.077 0.000 1.386 15 H HN 0.242 nan 8.280 nan 0.000 0.516 16 Q N 0.277 119.978 119.800 -0.165 0.000 2.245 16 Q HA -0.027 4.316 4.340 0.005 0.000 0.201 16 Q C 2.711 178.677 176.000 -0.057 0.000 0.955 16 Q CA 0.433 56.167 55.803 -0.116 0.000 0.870 16 Q CB -0.292 28.401 28.738 -0.074 0.000 0.945 16 Q HN 0.334 nan 8.270 nan 0.000 0.461 17 V N 1.504 121.404 119.914 -0.022 0.000 2.392 17 V HA -0.296 3.827 4.120 0.005 0.000 0.249 17 V C 2.309 178.303 176.094 -0.168 0.000 1.059 17 V CA 1.986 64.268 62.300 -0.030 0.000 1.051 17 V CB -0.966 30.909 31.823 0.087 0.000 0.658 17 V HN 0.340 nan 8.190 nan 0.000 0.455 18 A N -0.036 122.756 122.820 -0.047 0.000 1.854 18 A HA -0.171 4.151 4.320 0.005 0.000 0.214 18 A C 2.081 179.521 177.584 -0.240 0.000 1.192 18 A CA 1.656 53.628 52.037 -0.108 0.000 0.611 18 A CB -0.726 18.289 19.000 0.026 0.000 0.832 18 A HN 0.535 nan 8.150 nan 0.000 0.442 19 N N 0.066 118.618 118.700 -0.247 0.000 2.060 19 N HA -0.163 4.580 4.740 0.005 0.000 0.195 19 N C 1.449 176.884 175.510 -0.126 0.000 1.028 19 N CA 1.412 54.343 53.050 -0.198 0.000 0.861 19 N CB -0.457 37.914 38.487 -0.192 0.000 1.029 19 N HN 0.281 nan 8.380 nan 0.000 0.428 20 L N 1.589 122.746 121.223 -0.110 0.000 2.109 20 L HA 0.022 4.365 4.340 0.005 0.000 0.207 20 L C 1.765 178.551 176.870 -0.140 0.000 1.086 20 L CA 1.214 56.036 54.840 -0.030 0.000 0.760 20 L CB -1.187 40.868 42.059 -0.006 0.000 0.910 20 L HN 0.263 nan 8.230 nan 0.000 0.437 21 N N -0.627 117.873 118.700 -0.333 0.000 2.244 21 N HA -0.120 4.622 4.740 0.005 0.000 0.183 21 N C 1.764 177.159 175.510 -0.193 0.000 1.016 21 N CA 1.130 53.940 53.050 -0.399 0.000 0.866 21 N CB 0.305 38.210 38.487 -0.970 0.000 0.980 21 N HN 0.197 nan 8.380 nan 0.000 0.430 22 V N 0.879 120.712 119.914 -0.135 0.000 2.591 22 V HA -0.137 3.985 4.120 0.005 0.000 0.249 22 V C 1.930 178.032 176.094 0.012 0.000 1.053 22 V CA 0.931 63.208 62.300 -0.039 0.000 1.068 22 V CB -0.573 31.229 31.823 -0.035 0.000 0.689 22 V HN 0.172 nan 8.190 nan 0.000 0.462 23 F N 1.360 121.190 119.950 -0.201 0.000 2.113 23 F HA -0.127 4.403 4.527 0.006 0.000 0.297 23 F C 2.530 178.187 175.800 -0.239 0.000 1.103 23 F CA 2.163 60.014 58.000 -0.247 0.000 1.248 23 F CB -0.940 37.863 39.000 -0.329 0.000 0.999 23 F HN 0.096 nan 8.300 nan 0.000 0.475 24 T N -0.114 114.278 114.554 -0.270 0.000 2.788 24 T HA -0.112 4.240 4.350 0.005 0.000 0.268 24 T C 2.195 176.768 174.700 -0.211 0.000 1.044 24 T CA 1.532 63.409 62.100 -0.371 0.000 1.139 24 T CB -0.458 68.172 68.868 -0.396 0.000 0.867 24 T HN 0.083 nan 8.240 nan 0.000 0.454 25 V N 1.223 121.062 119.914 -0.125 0.000 2.515 25 V HA -0.063 4.060 4.120 0.005 0.000 0.250 25 V C 2.451 178.448 176.094 -0.161 0.000 1.058 25 V CA 1.554 63.794 62.300 -0.101 0.000 1.064 25 V CB -0.449 31.378 31.823 0.007 0.000 0.675 25 V HN 0.455 nan 8.190 nan 0.000 0.461 26 K N 0.151 120.475 120.400 -0.126 0.000 2.097 26 K HA -0.111 4.212 4.320 0.005 0.000 0.205 26 K C 2.102 178.578 176.600 -0.207 0.000 1.050 26 K CA 1.423 57.651 56.287 -0.099 0.000 0.938 26 K CB -0.182 32.324 32.500 0.010 0.000 0.718 26 K HN 0.396 nan 8.250 nan 0.000 0.442 27 I N 0.795 121.152 120.570 -0.356 0.000 2.264 27 I HA -0.300 3.873 4.170 0.005 0.000 0.248 27 I C 2.232 178.110 176.117 -0.399 0.000 1.111 27 I CA 1.135 62.186 61.300 -0.415 0.000 1.382 27 I CB -0.280 37.383 38.000 -0.562 0.000 1.060 27 I HN 0.270 nan 8.210 nan 0.000 0.418 28 H N 0.127 118.811 119.070 -0.643 0.000 2.357 28 H HA -0.182 4.377 4.556 0.004 0.000 0.301 28 H C 2.111 176.724 175.328 -1.192 0.000 1.082 28 H CA 1.508 56.831 56.048 -1.209 0.000 1.342 28 H CB -0.311 28.499 29.762 -1.588 0.000 1.389 28 H HN 0.431 nan 8.280 nan 0.000 0.511 29 Q N 0.377 119.878 119.800 -0.499 0.000 2.084 29 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 29 Q C 2.226 178.225 176.000 -0.002 0.000 0.978 29 Q CA 1.565 57.308 55.803 -0.100 0.000 0.844 29 Q CB -0.121 28.654 28.738 0.061 0.000 0.898 29 Q HN 0.420 nan 8.270 nan 0.000 0.426 30 I N -0.104 120.418 120.570 -0.080 0.000 2.226 30 I HA -0.283 3.890 4.170 0.005 0.000 0.245 30 I C 2.404 178.482 176.117 -0.064 0.000 1.100 30 I CA 1.642 62.914 61.300 -0.046 0.000 1.374 30 I CB -0.360 37.581 38.000 -0.098 0.000 1.057 30 I HN 0.395 nan 8.210 nan 0.000 0.413 31 H N -0.163 118.757 119.070 -0.251 0.000 2.389 31 H HA -0.209 4.350 4.556 0.005 0.000 0.299 31 H C 1.912 177.164 175.328 -0.127 0.000 1.081 31 H CA 1.839 57.738 56.048 -0.248 0.000 1.345 31 H CB 0.100 29.682 29.762 -0.300 0.000 1.393 31 H HN 0.261 nan 8.280 nan 0.000 0.520 32 W N -0.298 120.946 121.300 -0.093 0.000 2.453 32 W HA -0.042 4.620 4.660 0.003 0.000 0.289 32 W C 1.253 177.473 176.519 -0.499 0.000 1.215 32 W CA 0.644 57.799 57.345 -0.317 0.000 1.297 32 W CB -1.015 28.168 29.460 -0.461 0.000 1.113 32 W HN 0.318 nan 8.180 nan 0.000 0.551 33 Y N 0.214 120.483 120.300 -0.052 0.000 2.466 33 Y HA 0.105 4.658 4.550 0.005 0.000 0.272 33 Y C 1.593 177.409 175.900 -0.140 0.000 1.169 33 Y CA -0.165 57.764 58.100 -0.285 0.000 1.285 33 Y CB -0.510 37.349 38.460 -1.002 0.000 1.078 33 Y HN -0.254 nan 8.280 nan 0.000 0.523 34 M N 0.680 120.294 119.600 0.024 0.000 2.245 34 M HA 0.342 4.825 4.480 0.005 0.000 0.344 34 M C -0.557 175.854 176.300 0.185 0.000 1.170 34 M CA 0.703 56.039 55.300 0.061 0.000 1.135 34 M CB 0.957 33.517 32.600 -0.067 0.000 1.574 34 M HN 0.046 nan 8.290 nan 0.000 0.452 35 R N 1.606 122.212 120.500 0.177 0.000 2.855 35 R HA 0.870 5.213 4.340 0.005 0.000 0.266 35 R C -0.499 175.902 176.300 0.168 0.000 1.034 35 R CA -0.260 55.945 56.100 0.176 0.000 0.944 35 R CB 2.236 32.601 30.300 0.109 0.000 1.219 35 R HN 1.155 nan 8.270 nan 0.000 0.474 36 G N -0.241 108.651 108.800 0.154 0.000 2.592 36 G HA2 -0.193 3.770 3.960 0.005 0.000 0.684 36 G HA3 -0.193 3.770 3.960 0.005 0.000 0.684 36 G C 0.153 175.226 174.900 0.288 0.000 1.291 36 G CA -0.447 44.764 45.100 0.186 0.000 0.891 36 G HN 0.872 nan 8.290 nan 0.000 0.544 37 H N 0.093 119.232 119.070 0.115 0.000 2.518 37 H HA -0.074 4.485 4.556 0.005 0.000 0.292 37 H C 2.109 177.550 175.328 0.189 0.000 1.068 37 H CA 1.443 57.573 56.048 0.137 0.000 1.275 37 H CB 0.232 30.057 29.762 0.106 0.000 1.375 37 H HN 0.416 nan 8.280 nan 0.000 0.563 38 N N 0.173 119.067 118.700 0.324 0.000 2.268 38 N HA -0.001 4.742 4.740 0.005 0.000 0.204 38 N C 1.015 176.639 175.510 0.190 0.000 1.124 38 N CA -0.264 52.959 53.050 0.287 0.000 0.838 38 N CB 0.081 38.796 38.487 0.380 0.000 0.994 38 N HN 0.223 nan 8.380 nan 0.000 0.489 39 F N 0.580 120.532 119.950 0.003 0.000 2.091 39 F HA -0.227 4.303 4.527 0.005 0.000 0.299 39 F C 1.264 176.923 175.800 -0.235 0.000 1.103 39 F CA 1.682 59.566 58.000 -0.192 0.000 1.228 39 F CB -0.097 38.682 39.000 -0.368 0.000 0.984 39 F HN 0.004 nan 8.300 nan 0.000 0.477 40 F N -0.496 119.559 119.950 0.175 0.000 2.098 40 F HA -0.133 4.397 4.527 0.005 0.000 0.294 40 F C 2.871 178.652 175.800 -0.032 0.000 1.107 40 F CA 1.731 59.773 58.000 0.071 0.000 1.234 40 F CB -1.262 37.832 39.000 0.157 0.000 1.002 40 F HN -0.046 nan 8.300 nan 0.000 0.472 41 T N -0.016 114.668 114.554 0.215 0.000 2.708 41 T HA -0.161 4.192 4.350 0.005 0.000 0.266 41 T C 1.909 176.623 174.700 0.022 0.000 1.037 41 T CA 1.373 63.541 62.100 0.113 0.000 1.146 41 T CB -0.358 68.588 68.868 0.131 0.000 0.865 41 T HN -0.015 nan 8.240 nan 0.000 0.435 42 L N 1.068 122.271 121.223 -0.033 0.000 2.217 42 L HA 0.264 4.607 4.340 0.005 0.000 0.211 42 L C 2.795 179.575 176.870 -0.150 0.000 1.107 42 L CA 1.467 56.245 54.840 -0.103 0.000 0.783 42 L CB -1.235 40.732 42.059 -0.154 0.000 0.919 42 L HN 0.419 nan 8.230 nan 0.000 0.442 43 G N -0.989 107.628 108.800 -0.304 0.000 2.476 43 G HA2 -0.292 3.671 3.960 0.005 0.000 0.218 43 G HA3 -0.292 3.671 3.960 0.005 0.000 0.218 43 G C 1.586 176.489 174.900 0.006 0.000 1.164 43 G CA 0.823 45.691 45.100 -0.388 0.000 0.768 43 G HN 0.416 nan 8.290 nan 0.000 0.560 44 E N -0.056 120.155 120.200 0.018 0.000 2.072 44 E HA -0.061 4.292 4.350 0.005 0.000 0.191 44 E C 2.604 179.245 176.600 0.069 0.000 0.985 44 E CA 0.677 57.120 56.400 0.072 0.000 0.801 44 E CB 0.061 29.802 29.700 0.069 0.000 0.750 44 E HN 0.105 nan 8.360 nan 0.000 0.452 45 K N 0.184 120.620 120.400 0.059 0.000 2.147 45 K HA -0.094 4.229 4.320 0.005 0.000 0.205 45 K C 1.917 178.570 176.600 0.089 0.000 1.049 45 K CA 0.945 57.289 56.287 0.096 0.000 0.936 45 K CB -0.141 32.443 32.500 0.140 0.000 0.722 45 K HN 0.213 nan 8.250 nan 0.000 0.446 46 M N 1.063 120.698 119.600 0.058 0.000 2.175 46 M HA -0.112 4.371 4.480 0.005 0.000 0.264 46 M C 1.312 177.594 176.300 -0.029 0.000 1.063 46 M CA 1.336 56.638 55.300 0.003 0.000 1.119 46 M CB -0.860 31.777 32.600 0.061 0.000 1.377 46 M HN 0.028 nan 8.290 nan 0.000 0.415 47 D N 0.917 121.320 120.400 0.005 0.000 2.117 47 D HA -0.150 4.493 4.640 0.005 0.000 0.197 47 D C 1.545 177.868 176.300 0.039 0.000 0.987 47 D CA 1.209 55.198 54.000 -0.019 0.000 0.829 47 D CB -0.179 40.627 40.800 0.010 0.000 0.961 47 D HN 0.302 nan 8.370 nan 0.000 0.460 48 D N 0.082 120.510 120.400 0.047 0.000 2.117 48 D HA -0.103 4.539 4.640 0.005 0.000 0.197 48 D C 2.185 178.509 176.300 0.040 0.000 0.987 48 D CA 0.311 54.342 54.000 0.052 0.000 0.829 48 D CB -0.249 40.597 40.800 0.077 0.000 0.961 48 D HN 0.120 nan 8.370 nan 0.000 0.460 49 L N -0.118 121.124 121.223 0.033 0.000 2.093 49 L HA -0.138 4.205 4.340 0.005 0.000 0.208 49 L C 2.215 179.074 176.870 -0.019 0.000 1.085 49 L CA 1.196 56.050 54.840 0.023 0.000 0.755 49 L CB -0.748 41.252 42.059 -0.098 0.000 0.904 49 L HN 0.100 nan 8.230 nan 0.000 0.435 50 Y N -0.643 119.522 120.300 -0.225 0.000 2.114 50 Y HA -0.291 4.261 4.550 0.004 0.000 0.284 50 Y C 2.747 178.524 175.900 -0.205 0.000 1.143 50 Y CA 1.989 59.898 58.100 -0.320 0.000 1.135 50 Y CB -0.147 38.063 38.460 -0.416 0.000 0.980 50 Y HN 0.100 nan 8.280 nan 0.000 0.499 51 S N 0.070 115.712 115.700 -0.096 0.000 2.359 51 S HA -0.303 4.169 4.470 0.005 0.000 0.223 51 S C 1.956 176.439 174.600 -0.194 0.000 1.039 51 S CA 1.712 59.829 58.200 -0.139 0.000 1.042 51 S CB -0.521 62.661 63.200 -0.031 0.000 0.915 51 S HN 0.635 nan 8.310 nan 0.000 0.439 52 E N -0.115 119.990 120.200 -0.158 0.000 2.058 52 E HA -0.170 4.183 4.350 0.005 0.000 0.194 52 E C 1.652 177.990 176.600 -0.437 0.000 0.997 52 E CA 1.260 57.506 56.400 -0.257 0.000 0.801 52 E CB -0.201 29.357 29.700 -0.236 0.000 0.746 52 E HN 0.543 nan 8.360 nan 0.000 0.450 53 F N 0.216 119.994 119.950 -0.287 0.000 2.407 53 F HA 0.061 4.592 4.527 0.006 0.000 0.299 53 F C 2.258 177.843 175.800 -0.359 0.000 1.097 53 F CA 0.965 58.781 58.000 -0.307 0.000 1.422 53 F CB -0.362 38.444 39.000 -0.324 0.000 1.067 53 F HN 0.151 nan 8.300 nan 0.000 0.539 54 G N -0.667 107.927 108.800 -0.342 0.000 2.404 54 G HA2 -0.204 3.759 3.960 0.005 0.000 0.215 54 G HA3 -0.204 3.759 3.960 0.005 0.000 0.215 54 G C 1.684 176.435 174.900 -0.249 0.000 1.174 54 G CA 0.496 45.374 45.100 -0.369 0.000 0.780 54 G HN 0.200 nan 8.290 nan 0.000 0.537 55 E N 0.200 120.258 120.200 -0.236 0.000 2.106 55 E HA -0.142 4.211 4.350 0.005 0.000 0.192 55 E C 2.443 178.918 176.600 -0.209 0.000 0.984 55 E CA 0.947 57.240 56.400 -0.178 0.000 0.806 55 E CB -0.185 29.425 29.700 -0.149 0.000 0.750 55 E HN 0.622 nan 8.360 nan 0.000 0.458 56 Q N -0.224 119.360 119.800 -0.361 0.000 2.096 56 Q HA -0.163 4.179 4.340 0.005 0.000 0.204 56 Q C 2.250 178.080 176.000 -0.284 0.000 0.982 56 Q CA 1.416 56.864 55.803 -0.591 0.000 0.850 56 Q CB -0.087 28.131 28.738 -0.868 0.000 0.901 56 Q HN 0.212 nan 8.270 nan 0.000 0.422 57 M N 0.685 120.178 119.600 -0.178 0.000 2.086 57 M HA -0.200 4.283 4.480 0.005 0.000 0.261 57 M C 0.935 177.203 176.300 -0.054 0.000 1.067 57 M CA 1.838 57.080 55.300 -0.096 0.000 1.116 57 M CB -0.439 32.083 32.600 -0.131 0.000 1.348 57 M HN 0.195 nan 8.290 nan 0.000 0.407 58 D N 0.090 120.452 120.400 -0.063 0.000 2.144 58 D HA -0.176 4.467 4.640 0.005 0.000 0.199 58 D C 1.857 178.166 176.300 0.016 0.000 0.984 58 D CA 1.292 55.279 54.000 -0.021 0.000 0.834 58 D CB -0.281 40.502 40.800 -0.029 0.000 0.955 58 D HN 0.490 nan 8.370 nan 0.000 0.465 59 E N -0.052 120.169 120.200 0.035 0.000 2.072 59 E HA -0.082 4.271 4.350 0.005 0.000 0.190 59 E C 2.157 178.841 176.600 0.140 0.000 0.982 59 E CA 0.315 56.784 56.400 0.114 0.000 0.803 59 E CB 0.175 30.017 29.700 0.237 0.000 0.755 59 E HN -0.020 nan 8.360 nan 0.000 0.453 60 V N 0.653 120.656 119.914 0.148 0.000 2.307 60 V HA -0.262 3.861 4.120 0.005 0.000 0.245 60 V C 2.241 178.376 176.094 0.069 0.000 1.045 60 V CA 1.849 64.232 62.300 0.137 0.000 1.024 60 V CB -0.699 31.201 31.823 0.128 0.000 0.651 60 V HN 0.402 nan 8.190 nan 0.000 0.449 61 A N -0.454 122.394 122.820 0.046 0.000 1.902 61 A HA -0.253 4.070 4.320 0.005 0.000 0.217 61 A C 2.140 179.741 177.584 0.029 0.000 1.181 61 A CA 1.970 54.027 52.037 0.033 0.000 0.623 61 A CB -0.482 18.543 19.000 0.040 0.000 0.818 61 A HN 0.639 nan 8.150 nan 0.000 0.443 62 E N -1.167 119.053 120.200 0.033 0.000 2.208 62 E HA -0.162 4.191 4.350 0.005 0.000 0.193 62 E C 2.228 178.842 176.600 0.023 0.000 0.988 62 E CA 0.932 57.348 56.400 0.026 0.000 0.828 62 E CB -0.060 29.656 29.700 0.028 0.000 0.763 62 E HN 0.463 nan 8.360 nan 0.000 0.478 63 R N 1.104 121.623 120.500 0.032 0.000 2.075 63 R HA -0.113 4.230 4.340 0.005 0.000 0.232 63 R C 2.114 178.421 176.300 0.013 0.000 1.126 63 R CA 0.820 56.932 56.100 0.021 0.000 0.963 63 R CB -0.651 29.665 30.300 0.025 0.000 0.858 63 R HN 0.159 nan 8.270 nan 0.000 0.435 64 L N -0.061 121.170 121.223 0.014 0.000 2.042 64 L HA -0.125 4.218 4.340 0.005 0.000 0.210 64 L C 1.689 178.555 176.870 -0.007 0.000 1.076 64 L CA 1.684 56.524 54.840 -0.000 0.000 0.749 64 L CB -0.706 41.344 42.059 -0.014 0.000 0.893 64 L HN 0.226 nan 8.230 nan 0.000 0.432 65 L N -0.064 121.158 121.223 -0.002 0.000 2.012 65 L HA -0.137 4.205 4.340 0.005 0.000 0.210 65 L C 2.743 179.612 176.870 -0.001 0.000 1.073 65 L CA 2.058 56.897 54.840 -0.001 0.000 0.748 65 L CB -2.006 40.057 42.059 0.005 0.000 0.891 65 L HN 0.409 nan 8.230 nan 0.000 0.431 66 A N -0.126 122.695 122.820 0.001 0.000 2.024 66 A HA -0.149 4.174 4.320 0.005 0.000 0.220 66 A C 1.915 179.496 177.584 -0.004 0.000 1.164 66 A CA 1.636 53.672 52.037 -0.001 0.000 0.643 66 A CB -0.760 18.240 19.000 -0.000 0.000 0.806 66 A HN 0.582 nan 8.150 nan 0.000 0.451 67 I N -5.241 115.326 120.570 -0.005 0.000 3.904 67 I HA 0.523 4.696 4.170 0.005 0.000 0.333 67 I C 0.991 177.103 176.117 -0.008 0.000 1.361 67 I CA 0.513 61.809 61.300 -0.007 0.000 1.116 67 I CB -0.124 37.872 38.000 -0.006 0.000 1.028 67 I HN 0.308 nan 8.210 nan 0.000 0.398 68 G N 0.957 109.752 108.800 -0.008 0.000 2.141 68 G HA2 -0.187 3.776 3.960 0.005 0.000 0.231 68 G HA3 -0.187 3.776 3.960 0.005 0.000 0.231 68 G C 0.449 175.339 174.900 -0.016 0.000 0.984 68 G CA -0.232 44.862 45.100 -0.010 0.000 0.660 68 G HN 0.833 nan 8.290 nan 0.000 0.525 69 G N -0.723 108.064 108.800 -0.022 0.000 2.535 69 G HA2 0.611 4.573 3.960 0.005 0.000 0.303 69 G HA3 0.611 4.573 3.960 0.005 0.000 0.303 69 G C -0.155 174.717 174.900 -0.046 0.000 1.237 69 G CA 0.366 45.443 45.100 -0.040 0.000 0.986 69 G HN 0.879 nan 8.290 nan 0.000 0.494 70 S N 1.818 117.472 115.700 -0.076 0.000 2.733 70 S HA 0.453 4.926 4.470 0.005 0.000 0.307 70 S C -2.648 171.878 174.600 -0.123 0.000 1.127 70 S CA -0.689 57.470 58.200 -0.068 0.000 1.097 70 S CB 1.983 65.154 63.200 -0.049 0.000 1.003 70 S HN 0.484 nan 8.310 nan 0.000 0.477 71 P HA 0.159 nan 4.420 nan 0.000 0.271 71 P C -0.351 176.963 177.300 0.024 0.000 1.216 71 P CA -0.263 62.801 63.100 -0.060 0.000 0.771 71 P CB 0.107 31.828 31.700 0.036 0.000 0.864 72 F N 1.418 121.435 119.950 0.112 0.000 2.635 72 F HA -0.050 4.479 4.527 0.004 0.000 0.379 72 F C 1.572 177.448 175.800 0.127 0.000 1.094 72 F CA 0.594 58.657 58.000 0.105 0.000 1.300 72 F CB 0.029 39.154 39.000 0.209 0.000 1.035 72 F HN 0.355 nan 8.300 nan 0.000 0.581 73 S N 0.071 115.836 115.700 0.109 0.000 2.941 73 S HA 0.310 4.782 4.470 0.005 0.000 0.248 73 S C -0.508 173.956 174.600 -0.227 0.000 0.962 73 S CA -0.168 58.038 58.200 0.010 0.000 1.092 73 S CB 0.124 63.367 63.200 0.072 0.000 1.113 73 S HN 0.735 nan 8.310 nan 0.000 0.512 74 T N -1.539 112.609 114.554 -0.676 0.000 2.853 74 T HA 0.605 4.958 4.350 0.005 0.000 0.311 74 T C 0.455 174.558 174.700 -0.996 0.000 1.307 74 T CA -0.867 60.891 62.100 -0.569 0.000 1.019 74 T CB 0.732 69.412 68.868 -0.313 0.000 1.264 74 T HN -0.054 nan 8.240 nan 0.000 0.497 75 L N 1.009 121.964 121.223 -0.447 0.000 2.131 75 L HA 0.139 4.481 4.340 0.005 0.000 0.210 75 L C 2.707 179.461 176.870 -0.193 0.000 1.092 75 L CA 1.663 56.387 54.840 -0.194 0.000 0.759 75 L CB -0.734 41.327 42.059 0.004 0.000 0.903 75 L HN 0.852 nan 8.230 nan 0.000 0.435 76 K N 0.114 120.386 120.400 -0.213 0.000 2.057 76 K HA -0.182 4.141 4.320 0.005 0.000 0.206 76 K C 1.959 178.428 176.600 -0.219 0.000 1.050 76 K CA 1.491 57.682 56.287 -0.159 0.000 0.935 76 K CB 0.005 32.431 32.500 -0.124 0.000 0.715 76 K HN 0.355 nan 8.250 nan 0.000 0.439 77 E N -0.431 119.564 120.200 -0.340 0.000 2.152 77 E HA -0.120 4.233 4.350 0.005 0.000 0.192 77 E C 1.810 178.146 176.600 -0.440 0.000 0.983 77 E CA 1.022 57.153 56.400 -0.447 0.000 0.818 77 E CB -0.078 29.355 29.700 -0.445 0.000 0.758 77 E HN 0.361 nan 8.360 nan 0.000 0.467 78 F N 0.677 120.488 119.950 -0.232 0.000 2.113 78 F HA -0.172 4.358 4.527 0.005 0.000 0.297 78 F C 2.293 177.982 175.800 -0.184 0.000 1.103 78 F CA 0.303 58.189 58.000 -0.191 0.000 1.248 78 F CB -0.144 38.808 39.000 -0.080 0.000 0.999 78 F HN -0.015 nan 8.300 nan 0.000 0.475 79 L N 0.163 121.407 121.223 0.035 0.000 2.046 79 L HA -0.223 4.120 4.340 0.005 0.000 0.208 79 L C 2.268 179.105 176.870 -0.055 0.000 1.077 79 L CA 1.480 56.316 54.840 -0.007 0.000 0.747 79 L CB -0.437 41.617 42.059 -0.007 0.000 0.896 79 L HN 0.172 nan 8.230 nan 0.000 0.432 80 E N -0.372 119.762 120.200 -0.111 0.000 2.204 80 E HA -0.183 4.170 4.350 0.005 0.000 0.194 80 E C 1.302 177.830 176.600 -0.119 0.000 0.989 80 E CA 1.207 57.536 56.400 -0.117 0.000 0.824 80 E CB 0.040 29.647 29.700 -0.154 0.000 0.756 80 E HN 0.548 nan 8.360 nan 0.000 0.477 81 N N -0.515 118.076 118.700 -0.182 0.000 2.250 81 N HA 0.123 4.866 4.740 0.005 0.000 0.190 81 N C -0.458 175.029 175.510 -0.038 0.000 1.116 81 N CA 0.007 52.994 53.050 -0.105 0.000 0.881 81 N CB 0.967 39.282 38.487 -0.286 0.000 1.006 81 N HN -0.031 nan 8.380 nan 0.000 0.491 82 A N 0.467 123.229 122.820 -0.097 0.000 2.366 82 A HA 0.327 4.649 4.320 0.005 0.000 0.272 82 A C 1.220 178.794 177.584 -0.017 0.000 1.135 82 A CA -0.379 51.558 52.037 -0.167 0.000 0.804 82 A CB 0.299 19.223 19.000 -0.125 0.000 1.064 82 A HN 0.291 nan 8.150 nan 0.000 0.499 83 S N 1.955 117.687 115.700 0.053 0.000 2.461 83 S HA -0.007 4.466 4.470 0.005 0.000 0.228 83 S C 0.629 175.236 174.600 0.012 0.000 1.005 83 S CA 0.593 58.863 58.200 0.117 0.000 0.942 83 S CB -0.550 62.796 63.200 0.244 0.000 0.776 83 S HN 0.476 nan 8.310 nan 0.000 0.514 84 V N 2.861 122.746 119.914 -0.049 0.000 2.529 84 V HA 0.184 4.307 4.120 0.005 0.000 0.292 84 V C 0.359 176.423 176.094 -0.050 0.000 1.028 84 V CA 0.047 62.300 62.300 -0.079 0.000 1.074 84 V CB 0.486 32.234 31.823 -0.125 0.000 0.958 84 V HN 0.463 nan 8.190 nan 0.000 0.481 85 E N 3.755 123.927 120.200 -0.046 0.000 2.248 85 E HA 0.534 4.887 4.350 0.005 0.000 0.272 85 E C -0.383 176.204 176.600 -0.022 0.000 1.008 85 E CA -0.545 55.838 56.400 -0.028 0.000 0.856 85 E CB 1.403 31.088 29.700 -0.025 0.000 1.120 85 E HN 0.877 nan 8.360 nan 0.000 0.397 86 E N 0.375 120.571 120.200 -0.008 0.000 2.369 86 E HA 0.806 5.159 4.350 0.005 0.000 0.270 86 E C -1.511 175.092 176.600 0.005 0.000 0.909 86 E CA -1.313 55.090 56.400 0.005 0.000 0.775 86 E CB 1.931 31.642 29.700 0.018 0.000 1.270 86 E HN 0.392 nan 8.360 nan 0.000 0.445 87 A N 1.723 124.549 122.820 0.011 0.000 2.572 87 A HA 0.667 4.990 4.320 0.005 0.000 0.295 87 A C -2.666 174.929 177.584 0.018 0.000 1.072 87 A CA -1.437 50.601 52.037 0.003 0.000 0.691 87 A CB 1.029 20.016 19.000 -0.022 0.000 1.291 87 A HN 0.604 nan 8.150 nan 0.000 0.404 88 P HA 0.164 nan 4.420 nan 0.000 0.272 88 P C -1.210 176.080 177.300 -0.016 0.000 1.223 88 P CA 0.143 63.259 63.100 0.026 0.000 0.784 88 P CB 0.290 32.001 31.700 0.018 0.000 0.923 89 Y N 1.663 121.859 120.300 -0.173 0.000 2.477 89 Y HA 0.194 4.747 4.550 0.005 0.000 0.349 89 Y C 1.246 176.970 175.900 -0.292 0.000 0.977 89 Y CA 0.438 58.333 58.100 -0.341 0.000 1.214 89 Y CB 0.512 38.484 38.460 -0.815 0.000 1.124 89 Y HN 0.479 nan 8.280 nan 0.000 0.521 90 T N 1.288 115.600 114.554 -0.404 0.000 3.478 90 T HA 0.262 4.614 4.350 0.005 0.000 0.223 90 T C 0.261 174.765 174.700 -0.328 0.000 0.958 90 T CA -0.386 61.567 62.100 -0.245 0.000 1.324 90 T CB -0.114 68.665 68.868 -0.147 0.000 1.262 90 T HN 0.260 nan 8.240 nan 0.000 0.379 91 K N 2.884 123.084 120.400 -0.332 0.000 2.436 91 K HA 0.265 4.588 4.320 0.005 0.000 0.275 91 K C -2.507 173.852 176.600 -0.400 0.000 0.999 91 K CA -1.413 54.713 56.287 -0.270 0.000 0.980 91 K CB 0.107 32.492 32.500 -0.192 0.000 0.919 91 K HN 0.227 nan 8.250 nan 0.000 0.484 92 P HA -0.040 nan 4.420 nan 0.000 0.266 92 P C -1.086 176.174 177.300 -0.066 0.000 1.193 92 P CA 0.556 63.633 63.100 -0.037 0.000 0.770 92 P CB 0.452 32.172 31.700 0.033 0.000 0.836 93 K N 0.499 120.942 120.400 0.071 0.000 2.501 93 K HA 0.383 4.706 4.320 0.005 0.000 0.252 93 K C -0.026 176.652 176.600 0.130 0.000 0.934 93 K CA -0.770 55.557 56.287 0.067 0.000 0.797 93 K CB 1.754 34.287 32.500 0.055 0.000 1.270 93 K HN 0.430 nan 8.250 nan 0.000 0.431 94 T N -0.790 113.816 114.554 0.087 0.000 2.766 94 T HA 0.047 4.400 4.350 0.005 0.000 0.295 94 T C 1.338 176.106 174.700 0.113 0.000 1.024 94 T CA -0.451 61.705 62.100 0.093 0.000 1.018 94 T CB 0.531 69.438 68.868 0.066 0.000 1.002 94 T HN 0.606 nan 8.240 nan 0.000 0.532 95 M N 0.953 120.629 119.600 0.126 0.000 2.106 95 M HA -0.094 4.389 4.480 0.005 0.000 0.259 95 M C 1.469 177.873 176.300 0.173 0.000 1.068 95 M CA 1.834 57.226 55.300 0.154 0.000 1.100 95 M CB -1.154 31.572 32.600 0.211 0.000 1.351 95 M HN 0.745 nan 8.290 nan 0.000 0.404 96 D N -0.405 120.095 120.400 0.166 0.000 2.092 96 D HA -0.200 4.442 4.640 0.005 0.000 0.193 96 D C 2.058 178.421 176.300 0.105 0.000 0.994 96 D CA 1.567 55.661 54.000 0.156 0.000 0.828 96 D CB -0.482 40.378 40.800 0.099 0.000 0.963 96 D HN 0.548 nan 8.370 nan 0.000 0.450 97 Q N -0.149 119.697 119.800 0.077 0.000 2.096 97 Q HA -0.092 4.250 4.340 0.005 0.000 0.204 97 Q C 2.497 178.526 176.000 0.048 0.000 0.982 97 Q CA 0.726 56.560 55.803 0.052 0.000 0.850 97 Q CB -0.122 28.640 28.738 0.039 0.000 0.901 97 Q HN 0.315 nan 8.270 nan 0.000 0.422 98 L N -0.350 120.913 121.223 0.067 0.000 2.046 98 L HA -0.189 4.154 4.340 0.005 0.000 0.208 98 L C 2.350 179.214 176.870 -0.010 0.000 1.077 98 L CA 0.686 55.553 54.840 0.046 0.000 0.747 98 L CB -0.280 41.818 42.059 0.066 0.000 0.896 98 L HN 0.336 nan 8.230 nan 0.000 0.432 99 M N -0.725 118.880 119.600 0.008 0.000 2.296 99 M HA -0.132 4.351 4.480 0.005 0.000 0.265 99 M C 2.063 178.347 176.300 -0.027 0.000 1.064 99 M CA 1.452 56.728 55.300 -0.039 0.000 1.109 99 M CB -0.792 31.855 32.600 0.078 0.000 1.396 99 M HN 0.286 nan 8.290 nan 0.000 0.430 100 E N -0.519 119.690 120.200 0.015 0.000 2.170 100 E HA -0.160 4.193 4.350 0.005 0.000 0.191 100 E C 1.449 178.033 176.600 -0.026 0.000 0.981 100 E CA 0.769 57.175 56.400 0.009 0.000 0.830 100 E CB -0.040 29.677 29.700 0.028 0.000 0.775 100 E HN 0.412 nan 8.360 nan 0.000 0.470 101 D N 1.482 121.862 120.400 -0.033 0.000 2.117 101 D HA -0.134 4.509 4.640 0.005 0.000 0.197 101 D C 1.964 178.210 176.300 -0.089 0.000 0.987 101 D CA 0.562 54.531 54.000 -0.050 0.000 0.829 101 D CB -0.080 40.703 40.800 -0.028 0.000 0.961 101 D HN 0.079 nan 8.370 nan 0.000 0.460 102 L N -0.153 121.003 121.223 -0.113 0.000 2.017 102 L HA -0.155 4.188 4.340 0.005 0.000 0.208 102 L C 2.337 179.088 176.870 -0.198 0.000 1.073 102 L CA 1.097 55.835 54.840 -0.170 0.000 0.745 102 L CB -0.289 41.578 42.059 -0.319 0.000 0.894 102 L HN 0.012 nan 8.230 nan 0.000 0.432 103 V N -0.103 119.724 119.914 -0.145 0.000 2.323 103 V HA -0.165 3.958 4.120 0.005 0.000 0.244 103 V C 2.676 178.715 176.094 -0.092 0.000 1.041 103 V CA 1.677 63.927 62.300 -0.083 0.000 1.025 103 V CB -0.964 30.864 31.823 0.009 0.000 0.656 103 V HN 0.638 nan 8.190 nan 0.000 0.451 104 G N -0.480 108.270 108.800 -0.083 0.000 2.503 104 G HA2 -0.307 3.655 3.960 0.005 0.000 0.221 104 G HA3 -0.307 3.655 3.960 0.005 0.000 0.221 104 G C 1.658 176.465 174.900 -0.154 0.000 1.131 104 G CA 1.849 46.895 45.100 -0.089 0.000 0.756 104 G HN 0.489 nan 8.290 nan 0.000 0.572 105 T N 1.023 115.436 114.554 -0.236 0.000 2.812 105 T HA 0.044 4.397 4.350 0.005 0.000 0.264 105 T C 2.454 176.839 174.700 -0.525 0.000 1.042 105 T CA 0.801 62.662 62.100 -0.399 0.000 1.140 105 T CB -0.152 68.408 68.868 -0.513 0.000 0.870 105 T HN 0.181 nan 8.240 nan 0.000 0.445 106 L N 0.811 121.747 121.223 -0.479 0.000 2.046 106 L HA -0.107 4.236 4.340 0.005 0.000 0.208 106 L C 2.675 179.418 176.870 -0.212 0.000 1.077 106 L CA 1.425 56.037 54.840 -0.380 0.000 0.747 106 L CB -0.585 41.366 42.059 -0.180 0.000 0.896 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 E N 0.165 120.282 120.200 -0.138 0.000 2.077 107 E HA -0.261 4.092 4.350 0.005 0.000 0.193 107 E C 2.249 178.799 176.600 -0.084 0.000 0.989 107 E CA 1.246 57.604 56.400 -0.070 0.000 0.800 107 E CB -0.196 29.482 29.700 -0.036 0.000 0.746 107 E HN 0.446 nan 8.360 nan 0.000 0.452 108 L N 0.828 121.976 121.223 -0.125 0.000 2.017 108 L HA -0.196 4.147 4.340 0.005 0.000 0.208 108 L C 2.206 179.011 176.870 -0.108 0.000 1.073 108 L CA 1.197 55.978 54.840 -0.097 0.000 0.745 108 L CB -0.085 41.906 42.059 -0.114 0.000 0.894 108 L HN 0.148 nan 8.230 nan 0.000 0.432 109 L N -0.270 120.811 121.223 -0.236 0.000 2.046 109 L HA -0.225 4.118 4.340 0.005 0.000 0.208 109 L C 2.885 179.568 176.870 -0.311 0.000 1.077 109 L CA 1.481 56.118 54.840 -0.339 0.000 0.747 109 L CB -0.614 41.115 42.059 -0.551 0.000 0.896 109 L HN 0.334 nan 8.230 nan 0.000 0.432 110 R N 0.314 120.700 120.500 -0.190 0.000 2.096 110 R HA -0.218 4.124 4.340 0.005 0.000 0.240 110 R C 1.822 178.161 176.300 0.066 0.000 1.139 110 R CA 2.268 58.347 56.100 -0.036 0.000 0.952 110 R CB -0.253 30.052 30.300 0.008 0.000 0.854 110 R HN 0.349 nan 8.270 nan 0.000 0.436 111 D N 0.073 120.501 120.400 0.047 0.000 2.144 111 D HA -0.119 4.524 4.640 0.005 0.000 0.200 111 D C 1.781 178.167 176.300 0.143 0.000 0.978 111 D CA 1.139 55.186 54.000 0.078 0.000 0.833 111 D CB -0.118 40.710 40.800 0.047 0.000 0.961 111 D HN 0.455 nan 8.370 nan 0.000 0.470 112 E N -0.339 119.978 120.200 0.195 0.000 2.072 112 E HA -0.145 4.208 4.350 0.005 0.000 0.190 112 E C 1.954 178.899 176.600 0.575 0.000 0.982 112 E CA 0.496 57.112 56.400 0.359 0.000 0.803 112 E CB -0.083 29.845 29.700 0.379 0.000 0.755 112 E HN 0.291 nan 8.360 nan 0.000 0.453 113 Y N 1.379 121.868 120.300 0.316 0.000 2.207 113 Y HA -0.185 4.367 4.550 0.004 0.000 0.287 113 Y C 2.286 178.240 175.900 0.089 0.000 1.156 113 Y CA 0.756 59.036 58.100 0.301 0.000 1.182 113 Y CB -0.346 38.273 38.460 0.264 0.000 0.979 113 Y HN -0.114 nan 8.280 nan 0.000 0.521 114 K N 0.756 121.297 120.400 0.235 0.000 2.026 114 K HA -0.194 4.128 4.320 0.005 0.000 0.208 114 K C 2.048 178.656 176.600 0.013 0.000 1.048 114 K CA 1.446 57.792 56.287 0.099 0.000 0.929 114 K CB -0.530 32.022 32.500 0.087 0.000 0.713 114 K HN 0.422 nan 8.250 nan 0.000 0.439 115 Q N -1.067 118.751 119.800 0.030 0.000 2.061 115 Q HA -0.118 4.224 4.340 0.005 0.000 0.204 115 Q C 2.021 177.853 176.000 -0.280 0.000 0.984 115 Q CA 1.975 57.748 55.803 -0.052 0.000 0.846 115 Q CB -0.431 28.335 28.738 0.045 0.000 0.902 115 Q HN 0.503 nan 8.270 nan 0.000 0.421 116 G N 0.223 108.659 108.800 -0.608 0.000 2.408 116 G HA2 -0.211 3.752 3.960 0.005 0.000 0.217 116 G HA3 -0.211 3.752 3.960 0.005 0.000 0.217 116 G C 1.358 175.899 174.900 -0.599 0.000 1.150 116 G CA 0.554 44.855 45.100 -1.332 0.000 0.776 116 G HN 0.252 nan 8.290 nan 0.000 0.542 117 I N 0.414 120.792 120.570 -0.319 0.000 2.163 117 I HA -0.165 4.008 4.170 0.005 0.000 0.243 117 I C 2.789 178.813 176.117 -0.154 0.000 1.085 117 I CA 1.220 62.412 61.300 -0.181 0.000 1.347 117 I CB -0.145 37.807 38.000 -0.080 0.000 1.044 117 I HN 0.197 nan 8.210 nan 0.000 0.408 118 E N 0.434 120.552 120.200 -0.136 0.000 2.110 118 E HA -0.237 4.116 4.350 0.005 0.000 0.193 118 E C 2.239 178.772 176.600 -0.112 0.000 0.988 118 E CA 1.153 57.493 56.400 -0.099 0.000 0.804 118 E CB -0.095 29.561 29.700 -0.073 0.000 0.745 118 E HN 0.492 nan 8.360 nan 0.000 0.458 119 L N 0.498 121.623 121.223 -0.163 0.000 2.131 119 L HA -0.086 4.257 4.340 0.005 0.000 0.206 119 L C 2.341 179.134 176.870 -0.128 0.000 1.087 119 L CA 1.145 55.899 54.840 -0.144 0.000 0.767 119 L CB -0.064 41.875 42.059 -0.200 0.000 0.917 119 L HN 0.018 nan 8.230 nan 0.000 0.441 120 T N -0.893 113.563 114.554 -0.164 0.000 2.904 120 T HA -0.179 4.174 4.350 0.005 0.000 0.267 120 T C 1.304 175.950 174.700 -0.091 0.000 1.059 120 T CA 1.441 63.466 62.100 -0.126 0.000 1.137 120 T CB -0.136 68.639 68.868 -0.155 0.000 0.879 120 T HN 0.469 nan 8.240 nan 0.000 0.467 121 D N 1.032 121.379 120.400 -0.089 0.000 2.097 121 D HA -0.084 4.559 4.640 0.005 0.000 0.197 121 D C 2.225 178.494 176.300 -0.053 0.000 0.984 121 D CA 1.063 55.024 54.000 -0.065 0.000 0.826 121 D CB 0.052 40.815 40.800 -0.060 0.000 0.973 121 D HN 0.024 nan 8.370 nan 0.000 0.460 122 K N 0.276 120.644 120.400 -0.054 0.000 2.063 122 K HA -0.132 4.191 4.320 0.005 0.000 0.208 122 K C 2.061 178.639 176.600 -0.036 0.000 1.048 122 K CA 0.982 57.244 56.287 -0.041 0.000 0.928 122 K CB -0.255 32.221 32.500 -0.040 0.000 0.713 122 K HN 0.381 nan 8.250 nan 0.000 0.442 123 E N -0.739 119.436 120.200 -0.042 0.000 2.481 123 E HA -0.001 4.352 4.350 0.005 0.000 0.195 123 E C 0.564 177.145 176.600 -0.032 0.000 1.047 123 E CA 0.344 56.723 56.400 -0.034 0.000 0.867 123 E CB 0.171 29.850 29.700 -0.035 0.000 0.858 123 E HN 0.485 nan 8.360 nan 0.000 0.513 124 G N 2.176 110.954 108.800 -0.036 0.000 2.143 124 G HA2 -0.267 3.696 3.960 0.005 0.000 0.248 124 G HA3 -0.267 3.696 3.960 0.005 0.000 0.248 124 G C -0.056 174.823 174.900 -0.035 0.000 0.991 124 G CA 0.391 45.471 45.100 -0.033 0.000 0.689 124 G HN 0.322 nan 8.290 nan 0.000 0.522 125 D N 0.789 121.163 120.400 -0.042 0.000 2.494 125 D HA 0.324 4.967 4.640 0.005 0.000 0.217 125 D C 1.274 177.542 176.300 -0.053 0.000 1.153 125 D CA -0.408 53.566 54.000 -0.043 0.000 0.954 125 D CB 0.027 40.803 40.800 -0.041 0.000 1.034 125 D HN 0.302 nan 8.370 nan 0.000 0.518 126 D N 2.226 122.598 120.400 -0.047 0.000 2.183 126 D HA -0.110 4.533 4.640 0.005 0.000 0.203 126 D C 1.969 178.233 176.300 -0.060 0.000 0.969 126 D CA 0.681 54.650 54.000 -0.051 0.000 0.842 126 D CB 0.635 41.411 40.800 -0.041 0.000 0.957 126 D HN 0.288 nan 8.370 nan 0.000 0.484 127 V N 1.442 121.323 119.914 -0.056 0.000 2.270 127 V HA -0.207 3.915 4.120 0.005 0.000 0.245 127 V C 2.608 178.648 176.094 -0.090 0.000 1.043 127 V CA 1.829 64.090 62.300 -0.065 0.000 1.014 127 V CB -0.865 30.929 31.823 -0.049 0.000 0.645 127 V HN 0.186 nan 8.190 nan 0.000 0.447 128 T N 0.210 114.716 114.554 -0.081 0.000 2.788 128 T HA -0.207 4.145 4.350 0.005 0.000 0.268 128 T C 1.915 176.532 174.700 -0.139 0.000 1.044 128 T CA 1.636 63.676 62.100 -0.100 0.000 1.139 128 T CB -0.488 68.343 68.868 -0.063 0.000 0.867 128 T HN 0.545 nan 8.240 nan 0.000 0.454 129 N N 1.099 119.727 118.700 -0.120 0.000 2.084 129 N HA -0.166 4.576 4.740 0.005 0.000 0.190 129 N C 1.648 177.078 175.510 -0.134 0.000 1.030 129 N CA 1.703 54.678 53.050 -0.125 0.000 0.849 129 N CB -0.208 38.222 38.487 -0.096 0.000 1.012 129 N HN 0.349 nan 8.380 nan 0.000 0.423 130 D N 0.216 120.541 120.400 -0.126 0.000 2.144 130 D HA -0.101 4.542 4.640 0.005 0.000 0.200 130 D C 2.254 178.427 176.300 -0.212 0.000 0.978 130 D CA 0.779 54.700 54.000 -0.131 0.000 0.833 130 D CB -0.003 40.738 40.800 -0.099 0.000 0.961 130 D HN 0.276 nan 8.370 nan 0.000 0.470 131 M N -0.365 119.063 119.600 -0.287 0.000 2.117 131 M HA -0.160 4.323 4.480 0.005 0.000 0.262 131 M C 1.319 177.131 176.300 -0.813 0.000 1.065 131 M CA 1.138 56.112 55.300 -0.543 0.000 1.114 131 M CB 0.040 32.359 32.600 -0.468 0.000 1.361 131 M HN 0.092 nan 8.290 nan 0.000 0.408 132 L N 0.624 121.555 121.223 -0.486 0.000 2.093 132 L HA -0.091 4.252 4.340 0.005 0.000 0.208 132 L C 2.158 178.962 176.870 -0.110 0.000 1.085 132 L CA 1.621 56.257 54.840 -0.339 0.000 0.755 132 L CB -0.860 41.057 42.059 -0.236 0.000 0.904 132 L HN 0.375 nan 8.230 nan 0.000 0.435 133 I N -1.058 119.443 120.570 -0.116 0.000 2.252 133 I HA -0.277 3.896 4.170 0.005 0.000 0.245 133 I C 2.541 178.666 176.117 0.013 0.000 1.102 133 I CA 1.092 62.380 61.300 -0.020 0.000 1.385 133 I CB -0.453 37.525 38.000 -0.038 0.000 1.064 133 I HN 0.199 nan 8.210 nan 0.000 0.414 134 A N 0.913 123.693 122.820 -0.068 0.000 1.902 134 A HA -0.200 4.123 4.320 0.005 0.000 0.217 134 A C 2.250 179.958 177.584 0.207 0.000 1.181 134 A CA 1.489 53.533 52.037 0.013 0.000 0.623 134 A CB -1.119 17.849 19.000 -0.053 0.000 0.818 134 A HN 0.406 nan 8.150 nan 0.000 0.443 135 F N -0.170 119.855 119.950 0.126 0.000 2.171 135 F HA -0.177 4.353 4.527 0.004 0.000 0.300 135 F C 2.419 178.373 175.800 0.258 0.000 1.090 135 F CA 1.346 59.468 58.000 0.204 0.000 1.293 135 F CB -0.098 39.121 39.000 0.365 0.000 1.013 135 F HN 0.228 nan 8.300 nan 0.000 0.486 136 K N 1.223 121.902 120.400 0.466 0.000 2.148 136 K HA -0.133 4.190 4.320 0.005 0.000 0.204 136 K C 2.168 178.900 176.600 0.221 0.000 1.050 136 K CA 0.999 57.482 56.287 0.326 0.000 0.942 136 K CB -0.196 32.473 32.500 0.281 0.000 0.724 136 K HN 0.166 nan 8.250 nan 0.000 0.446 137 A N 0.491 123.422 122.820 0.185 0.000 1.883 137 A HA -0.187 4.136 4.320 0.005 0.000 0.217 137 A C 2.211 179.880 177.584 0.141 0.000 1.186 137 A CA 2.191 54.307 52.037 0.132 0.000 0.624 137 A CB -0.944 18.114 19.000 0.096 0.000 0.822 137 A HN 0.434 nan 8.150 nan 0.000 0.444 138 S N -0.732 115.072 115.700 0.172 0.000 2.371 138 S HA -0.070 4.403 4.470 0.005 0.000 0.224 138 S C 1.900 176.662 174.600 0.271 0.000 1.029 138 S CA 1.196 59.487 58.200 0.152 0.000 0.978 138 S CB -0.508 62.786 63.200 0.156 0.000 0.833 138 S HN 0.460 nan 8.310 nan 0.000 0.466 139 I N 1.690 122.468 120.570 0.348 0.000 2.163 139 I HA -0.189 3.983 4.170 0.005 0.000 0.243 139 I C 2.146 178.436 176.117 0.288 0.000 1.085 139 I CA 1.462 62.994 61.300 0.387 0.000 1.347 139 I CB -0.389 37.769 38.000 0.262 0.000 1.044 139 I HN 0.248 nan 8.210 nan 0.000 0.408 140 D N 0.726 121.254 120.400 0.213 0.000 2.123 140 D HA -0.237 4.406 4.640 0.005 0.000 0.196 140 D C 2.083 178.520 176.300 0.228 0.000 0.992 140 D CA 1.286 55.398 54.000 0.186 0.000 0.833 140 D CB -0.221 40.662 40.800 0.138 0.000 0.954 140 D HN 0.290 nan 8.370 nan 0.000 0.455 141 K N -0.170 120.349 120.400 0.198 0.000 2.097 141 K HA -0.161 4.162 4.320 0.005 0.000 0.206 141 K C 2.024 178.736 176.600 0.186 0.000 1.049 141 K CA 1.095 57.522 56.287 0.235 0.000 0.933 141 K CB 0.045 32.611 32.500 0.110 0.000 0.717 141 K HN 0.218 nan 8.250 nan 0.000 0.442 142 H N 0.413 119.632 119.070 0.248 0.000 2.389 142 H HA -0.045 4.513 4.556 0.004 0.000 0.299 142 H C 2.189 177.695 175.328 0.296 0.000 1.081 142 H CA 1.525 57.731 56.048 0.263 0.000 1.345 142 H CB -0.035 29.965 29.762 0.395 0.000 1.393 142 H HN 0.244 nan 8.280 nan 0.000 0.520 143 I N -0.059 120.734 120.570 0.372 0.000 2.226 143 I HA -0.288 3.885 4.170 0.005 0.000 0.245 143 I C 2.658 178.941 176.117 0.278 0.000 1.100 143 I CA 1.233 62.706 61.300 0.289 0.000 1.374 143 I CB -0.296 37.831 38.000 0.211 0.000 1.057 143 I HN 0.294 nan 8.210 nan 0.000 0.413 144 W N 1.973 123.344 121.300 0.118 0.000 2.355 144 W HA -0.198 4.464 4.660 0.004 0.000 0.309 144 W C 2.269 178.827 176.519 0.064 0.000 1.206 144 W CA 1.400 58.789 57.345 0.073 0.000 1.284 144 W CB -0.484 28.999 29.460 0.038 0.000 1.145 144 W HN -0.017 nan 8.180 nan 0.000 0.502 145 M N -0.868 118.422 119.600 -0.517 0.000 2.156 145 M HA -0.091 4.392 4.480 0.005 0.000 0.264 145 M C 2.155 178.189 176.300 -0.445 0.000 1.067 145 M CA 1.711 56.511 55.300 -0.833 0.000 1.131 145 M CB -0.998 31.109 32.600 -0.822 0.000 1.368 145 M HN -0.061 nan 8.290 nan 0.000 0.416 146 F N 0.598 120.507 119.950 -0.068 0.000 2.259 146 F HA -0.089 4.440 4.527 0.004 0.000 0.298 146 F C 2.465 178.323 175.800 0.097 0.000 1.088 146 F CA 0.739 58.747 58.000 0.013 0.000 1.358 146 F CB -0.234 38.762 39.000 -0.006 0.000 1.040 146 F HN -0.036 nan 8.300 nan 0.000 0.505 147 K N 0.418 120.953 120.400 0.225 0.000 2.097 147 K HA -0.089 4.234 4.320 0.005 0.000 0.206 147 K C 2.246 178.930 176.600 0.139 0.000 1.049 147 K CA 1.249 57.643 56.287 0.179 0.000 0.933 147 K CB -0.803 31.799 32.500 0.170 0.000 0.717 147 K HN 0.255 nan 8.250 nan 0.000 0.442 148 A N 0.373 123.232 122.820 0.065 0.000 1.929 148 A HA -0.109 4.214 4.320 0.005 0.000 0.216 148 A C 2.027 179.643 177.584 0.054 0.000 1.176 148 A CA 0.789 52.846 52.037 0.033 0.000 0.628 148 A CB -0.646 18.300 19.000 -0.090 0.000 0.816 148 A HN 0.325 nan 8.150 nan 0.000 0.444 149 F N 0.246 120.155 119.950 -0.068 0.000 2.269 149 F HA -0.058 4.472 4.527 0.005 0.000 0.301 149 F C 1.422 177.240 175.800 0.031 0.000 1.082 149 F CA 1.354 59.342 58.000 -0.020 0.000 1.360 149 F CB -0.008 38.990 39.000 -0.002 0.000 1.041 149 F HN 0.120 nan 8.300 nan 0.000 0.512 150 L N -0.195 121.125 121.223 0.163 0.000 2.592 150 L HA 0.278 4.621 4.340 0.005 0.000 0.227 150 L C 1.542 178.414 176.870 0.004 0.000 1.127 150 L CA 0.572 55.462 54.840 0.082 0.000 0.884 150 L CB -0.473 41.694 42.059 0.179 0.000 1.065 150 L HN 0.358 nan 8.230 nan 0.000 0.457 151 G N 0.479 109.274 108.800 -0.007 0.000 2.132 151 G HA2 -0.236 3.727 3.960 0.005 0.000 0.228 151 G HA3 -0.236 3.727 3.960 0.005 0.000 0.228 151 G C 0.091 175.011 174.900 0.034 0.000 1.000 151 G CA -0.106 44.992 45.100 -0.003 0.000 0.693 151 G HN 0.336 nan 8.290 nan 0.000 0.515 152 K N -0.281 120.157 120.400 0.063 0.000 2.385 152 K HA 0.772 5.095 4.320 0.005 0.000 0.248 152 K C 0.450 177.113 176.600 0.105 0.000 0.955 152 K CA -0.294 56.038 56.287 0.076 0.000 0.816 152 K CB 2.184 34.732 32.500 0.080 0.000 1.250 152 K HN 0.499 nan 8.250 nan 0.000 0.434 153 A N 1.996 124.875 122.820 0.098 0.000 2.366 153 A HA 0.250 4.573 4.320 0.005 0.000 0.249 153 A C -1.760 175.907 177.584 0.138 0.000 1.084 153 A CA -0.966 51.143 52.037 0.119 0.000 0.794 153 A CB -0.247 18.803 19.000 0.083 0.000 1.034 153 A HN 0.454 nan 8.150 nan 0.000 0.491 154 P HA -0.071 nan 4.420 nan 0.000 0.216 154 P C 0.959 178.333 177.300 0.124 0.000 1.153 154 P CA 1.075 64.286 63.100 0.186 0.000 0.848 154 P CB 0.094 31.921 31.700 0.212 0.000 0.787 155 L N -2.199 119.079 121.223 0.091 0.000 2.616 155 L HA 0.258 4.601 4.340 0.005 0.000 0.229 155 L C 0.775 177.678 176.870 0.055 0.000 1.110 155 L CA 0.525 55.405 54.840 0.067 0.000 0.884 155 L CB 0.061 42.151 42.059 0.051 0.000 1.115 155 L HN 0.028 nan 8.230 nan 0.000 0.481 156 E N 0.000 120.235 120.200 0.059 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.428 56.400 0.047 0.000 0.976 156 E CB 0.000 29.722 29.700 0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440