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 3d12_1_E DATA FIRST_RESID 29 DATA SEQUENCE SLEPVYWNSA NKRFQAEGGY VLYPQIGDRL DLLcPRARPP GPHSSPSYEF DATA SEQUENCE YKLYLVEGAQ GRRcEAPPAP NLLLTcDRPD LDLRFTIKFQ EYSPNLWGHE DATA SEQUENCE FRSHHDYYII ATSDGTREGL ESLQGGVcLT RGMKVLLRVG Q 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.616 174.600 0.027 0.000 1.055 29 S CA 0.000 58.211 58.200 0.018 0.000 1.107 29 S CB 0.000 63.210 63.200 0.017 0.000 0.593 30 L N 2.509 123.753 121.223 0.034 0.000 2.305 30 L HA 0.450 4.790 4.340 0.000 0.000 0.281 30 L C 0.148 177.044 176.870 0.043 0.000 1.085 30 L CA -0.319 54.550 54.840 0.047 0.000 0.813 30 L CB 0.849 42.949 42.059 0.068 0.000 1.157 30 L HN 0.583 nan 8.230 nan 0.000 0.436 31 E N 4.419 124.651 120.200 0.054 0.000 2.289 31 E HA 0.267 4.618 4.350 0.000 0.000 0.278 31 E C -2.135 174.487 176.600 0.038 0.000 1.032 31 E CA -1.640 54.791 56.400 0.052 0.000 0.854 31 E CB 1.166 30.908 29.700 0.070 0.000 1.046 31 E HN 0.308 nan 8.360 nan 0.000 0.409 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.681 176.541 177.300 -0.130 0.000 1.209 32 P CA -0.167 62.856 63.100 -0.129 0.000 0.776 32 P CB 0.536 32.063 31.700 -0.288 0.000 0.876 33 V N 4.196 124.040 119.914 -0.117 0.000 2.333 33 V HA 0.152 4.273 4.120 0.000 0.000 0.274 33 V C -0.458 175.615 176.094 -0.034 0.000 1.028 33 V CA -0.404 61.893 62.300 -0.004 0.000 0.851 33 V CB -0.382 31.471 31.823 0.050 0.000 1.000 33 V HN 0.405 nan 8.190 nan 0.000 0.456 34 Y N 3.751 124.111 120.300 0.100 0.000 2.585 34 Y HA 0.147 4.698 4.550 0.001 0.000 0.354 34 Y C 0.509 176.567 175.900 0.263 0.000 1.024 34 Y CA -0.168 58.021 58.100 0.149 0.000 1.321 34 Y CB 0.519 39.021 38.460 0.071 0.000 1.151 34 Y HN 0.669 nan 8.280 nan 0.000 0.525 35 W N 7.830 129.301 121.300 0.285 0.000 1.836 35 W HA 0.109 4.769 4.660 0.000 0.000 0.449 35 W C -0.857 175.846 176.519 0.306 0.000 0.787 35 W CA -0.129 57.403 57.345 0.312 0.000 1.729 35 W CB -0.394 29.152 29.460 0.144 0.000 1.802 35 W HN 0.751 nan 8.180 nan 0.000 0.257 36 N N -0.960 117.992 118.700 0.421 0.000 2.927 36 N HA 0.095 4.835 4.740 0.000 0.000 0.248 36 N C 0.425 176.102 175.510 0.278 0.000 1.443 36 N CA -0.097 53.184 53.050 0.386 0.000 0.870 36 N CB 0.506 39.182 38.487 0.315 0.000 1.444 36 N HN -0.111 nan 8.380 nan 0.000 0.519 37 S N -1.053 114.784 115.700 0.227 0.000 2.419 37 S HA -0.167 4.303 4.470 0.000 0.000 0.235 37 S C 1.671 176.364 174.600 0.154 0.000 1.019 37 S CA 1.002 59.298 58.200 0.161 0.000 0.982 37 S CB -0.918 62.360 63.200 0.131 0.000 0.789 37 S HN 0.838 nan 8.310 nan 0.000 0.490 38 A N 2.196 125.104 122.820 0.148 0.000 2.121 38 A HA -0.049 4.271 4.320 0.000 0.000 0.218 38 A C 2.123 179.765 177.584 0.096 0.000 1.154 38 A CA 1.162 53.261 52.037 0.104 0.000 0.679 38 A CB -0.910 18.142 19.000 0.086 0.000 0.795 38 A HN 0.616 nan 8.150 nan 0.000 0.458 39 N N 0.120 118.909 118.700 0.148 0.000 2.018 39 N HA -0.270 4.470 4.740 0.000 0.000 0.196 39 N C 1.214 176.702 175.510 -0.038 0.000 1.043 39 N CA 2.213 55.300 53.050 0.062 0.000 0.856 39 N CB -0.172 38.316 38.487 0.001 0.000 1.042 39 N HN 0.603 nan 8.380 nan 0.000 0.423 40 K N -1.911 118.495 120.400 0.010 0.000 3.459 40 K HA -0.174 4.146 4.320 0.000 0.000 0.291 40 K C 1.257 177.773 176.600 -0.140 0.000 0.863 40 K CA 1.252 57.520 56.287 -0.031 0.000 1.269 40 K CB -1.337 31.140 32.500 -0.039 0.000 1.300 40 K HN 0.059 nan 8.250 nan 0.000 0.507 41 R N 0.420 120.706 120.500 -0.357 0.000 2.235 41 R HA 0.059 4.399 4.340 0.000 0.000 0.213 41 R C 1.579 177.546 176.300 -0.555 0.000 1.059 41 R CA 1.523 57.249 56.100 -0.622 0.000 0.997 41 R CB -0.317 29.295 30.300 -1.147 0.000 0.884 41 R HN 0.399 nan 8.270 nan 0.000 0.462 42 F N 0.544 120.389 119.950 -0.174 0.000 2.060 42 F HA -0.146 4.381 4.527 0.000 0.000 0.295 42 F C 1.676 177.459 175.800 -0.029 0.000 1.120 42 F CA 1.043 59.033 58.000 -0.017 0.000 1.205 42 F CB 0.014 38.974 39.000 -0.066 0.000 0.986 42 F HN -0.037 nan 8.300 nan 0.000 0.470 43 Q N 0.540 120.432 119.800 0.154 0.000 2.579 43 Q HA 0.342 4.682 4.340 0.000 0.000 0.344 43 Q C -0.056 175.959 176.000 0.025 0.000 0.997 43 Q CA -0.588 55.262 55.803 0.078 0.000 0.991 43 Q CB 0.425 29.201 28.738 0.063 0.000 1.279 43 Q HN 0.303 nan 8.270 nan 0.000 0.420 44 A N 0.038 122.856 122.820 -0.004 0.000 2.717 44 A HA 0.273 4.593 4.320 0.000 0.000 0.262 44 A C 0.896 178.478 177.584 -0.004 0.000 1.483 44 A CA -0.414 51.605 52.037 -0.030 0.000 0.889 44 A CB 0.476 19.423 19.000 -0.089 0.000 1.604 44 A HN 0.224 nan 8.150 nan 0.000 0.523 45 E N -0.106 120.088 120.200 -0.009 0.000 1.999 45 E HA -0.070 4.281 4.350 0.000 0.000 0.194 45 E C 2.043 178.659 176.600 0.026 0.000 0.995 45 E CA 1.605 58.009 56.400 0.008 0.000 0.825 45 E CB -1.336 28.365 29.700 0.002 0.000 0.777 45 E HN 0.727 nan 8.360 nan 0.000 0.459 46 G N 0.107 108.925 108.800 0.029 0.000 2.432 46 G HA2 -0.041 3.919 3.960 0.000 0.000 0.219 46 G HA3 -0.041 3.919 3.960 0.000 0.000 0.219 46 G C 0.993 175.943 174.900 0.083 0.000 1.135 46 G CA 1.203 46.337 45.100 0.057 0.000 0.767 46 G HN 0.559 nan 8.290 nan 0.000 0.550 47 G N -1.579 107.268 108.800 0.080 0.000 2.270 47 G HA2 -0.170 3.790 3.960 0.000 0.000 0.224 47 G HA3 -0.170 3.790 3.960 0.000 0.000 0.224 47 G C 0.148 175.190 174.900 0.237 0.000 1.079 47 G CA 0.076 45.257 45.100 0.135 0.000 0.807 47 G HN 1.260 nan 8.290 nan 0.000 0.492 48 Y N -2.687 117.631 120.300 0.030 0.000 2.984 48 Y HA -0.221 4.329 4.550 0.000 0.000 0.132 48 Y C 0.380 176.296 175.900 0.026 0.000 1.924 48 Y CA 0.096 58.194 58.100 -0.003 0.000 0.976 48 Y CB -1.050 37.392 38.460 -0.031 0.000 1.560 48 Y HN 0.620 nan 8.280 nan 0.000 0.353 49 V N 5.001 125.062 119.914 0.245 0.000 2.483 49 V HA 0.590 4.711 4.120 0.000 0.000 0.295 49 V C 0.201 176.347 176.094 0.088 0.000 1.035 49 V CA -0.800 61.556 62.300 0.093 0.000 0.896 49 V CB 1.991 33.849 31.823 0.058 0.000 0.986 49 V HN 0.329 nan 8.190 nan 0.000 0.447 50 L N 4.005 125.191 121.223 -0.062 0.000 2.365 50 L HA 0.526 4.866 4.340 0.000 0.000 0.273 50 L C -1.295 175.438 176.870 -0.228 0.000 1.000 50 L CA -0.548 54.270 54.840 -0.037 0.000 0.819 50 L CB 2.122 44.170 42.059 -0.019 0.000 1.284 50 L HN 0.579 nan 8.230 nan 0.000 0.418 51 Y N 2.553 122.806 120.300 -0.078 0.000 2.902 51 Y HA 0.303 4.853 4.550 0.000 0.000 0.353 51 Y C -2.034 173.749 175.900 -0.194 0.000 1.116 51 Y CA -2.286 55.739 58.100 -0.125 0.000 1.222 51 Y CB 0.226 38.638 38.460 -0.079 0.000 1.302 51 Y HN 0.341 nan 8.280 nan 0.000 0.590 52 P HA 0.014 nan 4.420 nan 0.000 0.267 52 P C -0.197 176.884 177.300 -0.364 0.000 1.205 52 P CA 0.001 62.825 63.100 -0.461 0.000 0.765 52 P CB 0.719 31.652 31.700 -1.279 0.000 0.828 53 Q N 1.980 121.657 119.800 -0.204 0.000 2.306 53 Q HA 0.283 4.624 4.340 0.000 0.000 0.241 53 Q C 0.465 176.386 176.000 -0.132 0.000 0.948 53 Q CA -0.577 55.147 55.803 -0.132 0.000 0.886 53 Q CB 0.947 29.650 28.738 -0.058 0.000 1.227 53 Q HN 0.478 nan 8.270 nan 0.000 0.457 54 I N 1.157 121.668 120.570 -0.097 0.000 2.662 54 I HA -0.042 4.128 4.170 0.000 0.000 0.285 54 I C 1.226 177.342 176.117 -0.001 0.000 1.161 54 I CA 1.349 62.623 61.300 -0.045 0.000 1.415 54 I CB 0.005 37.978 38.000 -0.045 0.000 1.385 54 I HN 0.976 nan 8.210 nan 0.000 0.552 55 G N 4.281 113.110 108.800 0.048 0.000 2.278 55 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 55 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 55 G C 0.094 175.034 174.900 0.067 0.000 1.000 55 G CA -0.544 44.580 45.100 0.039 0.000 0.635 55 G HN 0.534 nan 8.290 nan 0.000 0.495 56 D N 0.920 121.392 120.400 0.120 0.000 2.362 56 D HA 0.522 5.163 4.640 0.000 0.000 0.238 56 D C 1.020 177.427 176.300 0.178 0.000 1.212 56 D CA 0.288 54.377 54.000 0.148 0.000 0.902 56 D CB 0.503 41.388 40.800 0.142 0.000 1.180 56 D HN 0.419 nan 8.370 nan 0.000 0.445 57 R N 0.287 120.841 120.500 0.090 0.000 2.787 57 R HA 0.674 5.015 4.340 0.000 0.000 0.271 57 R C -0.710 175.614 176.300 0.040 0.000 0.993 57 R CA -0.898 55.197 56.100 -0.010 0.000 0.993 57 R CB 1.757 32.023 30.300 -0.056 0.000 1.155 57 R HN 0.290 nan 8.270 nan 0.000 0.486 58 L N 2.094 123.284 121.223 -0.055 0.000 2.476 58 L HA 0.394 4.734 4.340 0.000 0.000 0.269 58 L C -1.586 175.243 176.870 -0.067 0.000 0.965 58 L CA -0.556 54.293 54.840 0.015 0.000 0.845 58 L CB 2.118 44.267 42.059 0.150 0.000 1.259 58 L HN 0.698 nan 8.230 nan 0.000 0.403 59 D N 6.645 127.016 120.400 -0.048 0.000 2.256 59 D HA 0.403 5.043 4.640 0.000 0.000 0.240 59 D C -0.472 175.817 176.300 -0.019 0.000 1.062 59 D CA -0.324 53.634 54.000 -0.071 0.000 0.832 59 D CB 2.660 43.400 40.800 -0.101 0.000 1.135 59 D HN 0.360 nan 8.370 nan 0.000 0.484 60 L N 2.626 123.888 121.223 0.065 0.000 2.272 60 L HA 0.453 4.793 4.340 0.000 0.000 0.289 60 L C -0.206 176.702 176.870 0.064 0.000 1.032 60 L CA -0.714 54.191 54.840 0.109 0.000 0.810 60 L CB 1.018 43.184 42.059 0.177 0.000 1.205 60 L HN 0.150 nan 8.230 nan 0.000 0.422 61 L N 2.877 124.112 121.223 0.019 0.000 2.322 61 L HA 0.473 4.813 4.340 0.000 0.000 0.281 61 L C -0.740 176.240 176.870 0.184 0.000 1.014 61 L CA -0.459 54.399 54.840 0.030 0.000 0.815 61 L CB 2.199 44.160 42.059 -0.163 0.000 1.247 61 L HN 0.625 nan 8.230 nan 0.000 0.421 62 c N 3.643 122.356 118.600 0.189 0.000 2.242 62 c HA 0.371 4.941 4.570 0.000 0.000 0.317 62 c C -2.256 171.989 174.090 0.258 0.000 1.087 62 c CA -1.467 55.004 56.329 0.236 0.000 1.535 62 c CB 0.253 42.872 42.510 0.181 0.000 1.893 62 c HN 0.449 nan 8.230 nan 0.000 0.426 63 P HA 0.214 nan 4.420 nan 0.000 0.282 63 P C 0.935 178.382 177.300 0.244 0.000 1.274 63 P CA 0.087 63.350 63.100 0.271 0.000 0.770 63 P CB 0.522 32.420 31.700 0.331 0.000 0.867 64 R N 4.490 125.092 120.500 0.170 0.000 3.453 64 R HA -0.412 3.928 4.340 0.000 0.000 0.550 64 R C 1.386 177.757 176.300 0.118 0.000 0.360 64 R CA 3.147 59.305 56.100 0.097 0.000 0.405 64 R CB -1.937 28.411 30.300 0.080 0.000 0.593 64 R HN 0.636 nan 8.270 nan 0.000 0.257 65 A N -1.630 121.268 122.820 0.129 0.000 3.420 65 A HA -0.346 3.975 4.320 0.000 0.000 0.269 65 A C 1.523 179.158 177.584 0.086 0.000 1.122 65 A CA 2.626 54.745 52.037 0.136 0.000 1.023 65 A CB -1.244 17.893 19.000 0.229 0.000 1.099 65 A HN 0.606 nan 8.150 nan 0.000 0.860 66 R N 0.361 120.878 120.500 0.029 0.000 2.048 66 R HA 0.146 4.487 4.340 0.000 0.000 0.221 66 R C -1.898 174.408 176.300 0.010 0.000 1.174 66 R CA 1.034 57.133 56.100 -0.001 0.000 0.971 66 R CB -0.386 29.878 30.300 -0.061 0.000 0.863 66 R HN 0.438 nan 8.270 nan 0.000 0.439 67 P HA 0.259 nan 4.420 nan 0.000 0.247 67 P C -2.574 174.741 177.300 0.024 0.000 1.756 67 P CA -1.301 61.807 63.100 0.014 0.000 1.117 67 P CB 0.815 32.521 31.700 0.009 0.000 1.869 68 P HA 0.178 nan 4.420 nan 0.000 0.266 68 P C 0.636 177.951 177.300 0.024 0.000 1.215 68 P CA 0.422 63.544 63.100 0.036 0.000 0.763 68 P CB 0.771 32.492 31.700 0.035 0.000 0.806 69 G N 3.933 112.751 108.800 0.030 0.000 2.887 69 G HA2 0.630 4.590 3.960 0.000 0.000 0.277 69 G HA3 0.630 4.590 3.960 0.000 0.000 0.277 69 G C -2.734 172.154 174.900 -0.019 0.000 1.346 69 G CA -1.674 43.432 45.100 0.010 0.000 1.058 69 G HN 0.225 nan 8.290 nan 0.000 0.535 70 P HA 0.170 nan 4.420 nan 0.000 0.271 70 P C 0.015 177.192 177.300 -0.204 0.000 1.244 70 P CA 0.128 63.091 63.100 -0.229 0.000 0.793 70 P CB 0.283 31.745 31.700 -0.398 0.000 0.984 71 H N -3.483 115.485 119.070 -0.169 0.000 4.392 71 H HA -0.163 4.393 4.556 0.001 0.000 0.131 71 H C 0.653 175.934 175.328 -0.077 0.000 0.736 71 H CA 1.459 57.332 56.048 -0.291 0.000 1.251 71 H CB -2.132 27.207 29.762 -0.705 0.000 0.781 71 H HN 0.596 nan 8.280 nan 0.000 0.503 72 S N 1.466 117.220 115.700 0.090 0.000 2.645 72 S HA 0.529 4.999 4.470 0.000 0.000 0.266 72 S C 0.831 175.491 174.600 0.100 0.000 1.258 72 S CA 0.023 58.299 58.200 0.127 0.000 0.990 72 S CB 2.628 65.901 63.200 0.122 0.000 0.967 72 S HN 0.539 nan 8.310 nan 0.000 0.556 73 S N 0.219 115.990 115.700 0.119 0.000 2.621 73 S HA 0.580 5.051 4.470 0.000 0.000 0.302 73 S C -2.136 172.516 174.600 0.086 0.000 1.093 73 S CA -1.392 56.868 58.200 0.101 0.000 1.017 73 S CB 0.798 64.068 63.200 0.116 0.000 1.077 73 S HN 0.498 nan 8.310 nan 0.000 0.517 74 P HA -0.213 nan 4.420 nan 0.000 0.222 74 P C 0.710 178.054 177.300 0.073 0.000 1.147 74 P CA 2.263 65.400 63.100 0.062 0.000 0.958 74 P CB -0.180 31.554 31.700 0.057 0.000 0.788 75 S N -4.090 111.661 115.700 0.085 0.000 2.841 75 S HA 0.435 4.905 4.470 0.000 0.000 0.318 75 S C -0.941 173.744 174.600 0.143 0.000 1.127 75 S CA -0.871 57.398 58.200 0.114 0.000 0.883 75 S CB 0.391 63.658 63.200 0.112 0.000 1.271 75 S HN -0.028 nan 8.310 nan 0.000 0.567 76 Y N 1.447 121.764 120.300 0.028 0.000 2.335 76 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 76 Y C -0.121 175.742 175.900 -0.062 0.000 1.094 76 Y CA -0.215 57.853 58.100 -0.053 0.000 1.253 76 Y CB 0.437 38.819 38.460 -0.130 0.000 1.203 76 Y HN 0.689 nan 8.280 nan 0.000 0.508 77 E N 6.072 125.850 120.200 -0.702 0.000 2.145 77 E HA 0.230 4.580 4.350 0.000 0.000 0.270 77 E C -1.468 174.410 176.600 -1.204 0.000 0.906 77 E CA -0.599 55.383 56.400 -0.697 0.000 0.761 77 E CB 0.924 30.307 29.700 -0.527 0.000 1.116 77 E HN 0.419 nan 8.360 nan 0.000 0.408 78 F N 3.040 122.498 119.950 -0.819 0.000 2.444 78 F HA 0.263 4.790 4.527 0.000 0.000 0.360 78 F C -0.206 175.252 175.800 -0.569 0.000 1.106 78 F CA 0.032 57.705 58.000 -0.546 0.000 1.170 78 F CB 0.167 39.047 39.000 -0.200 0.000 1.113 78 F HN 0.384 nan 8.300 nan 0.000 0.521 79 Y N 1.660 121.938 120.300 -0.037 0.000 2.524 79 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 79 Y C -0.231 175.551 175.900 -0.198 0.000 1.005 79 Y CA -1.447 56.593 58.100 -0.100 0.000 1.025 79 Y CB 2.268 40.639 38.460 -0.149 0.000 1.275 79 Y HN 0.267 nan 8.280 nan 0.000 0.460 80 K N 3.390 123.723 120.400 -0.112 0.000 2.323 80 K HA 0.529 4.849 4.320 0.000 0.000 0.259 80 K C -1.435 174.680 176.600 -0.808 0.000 0.947 80 K CA -0.645 55.372 56.287 -0.450 0.000 0.819 80 K CB 1.808 34.023 32.500 -0.474 0.000 1.109 80 K HN 0.523 nan 8.250 nan 0.000 0.429 81 L N 4.615 125.324 121.223 -0.857 0.000 2.272 81 L HA 0.409 4.750 4.340 0.000 0.000 0.289 81 L C -0.823 175.572 176.870 -0.792 0.000 1.032 81 L CA -0.820 53.481 54.840 -0.898 0.000 0.810 81 L CB 0.189 41.684 42.059 -0.939 0.000 1.205 81 L HN 0.510 nan 8.230 nan 0.000 0.422 82 Y N 2.973 123.098 120.300 -0.291 0.000 2.409 82 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 82 Y C -0.061 175.744 175.900 -0.159 0.000 1.033 82 Y CA -0.989 56.982 58.100 -0.215 0.000 1.094 82 Y CB 2.049 40.416 38.460 -0.154 0.000 1.210 82 Y HN 0.366 nan 8.280 nan 0.000 0.456 83 L N 3.634 124.847 121.223 -0.017 0.000 2.292 83 L HA 0.740 5.081 4.340 0.000 0.000 0.284 83 L C -0.966 175.915 176.870 0.018 0.000 1.065 83 L CA -0.389 54.448 54.840 -0.006 0.000 0.806 83 L CB 0.913 42.908 42.059 -0.108 0.000 1.175 83 L HN 0.555 nan 8.230 nan 0.000 0.431 84 V N 4.250 124.247 119.914 0.139 0.000 3.159 84 V HA 0.375 4.495 4.120 0.000 0.000 0.308 84 V C 0.712 176.969 176.094 0.272 0.000 1.190 84 V CA -0.606 61.787 62.300 0.155 0.000 1.037 84 V CB 2.254 34.154 31.823 0.127 0.000 1.060 84 V HN 0.795 nan 8.190 nan 0.000 0.437 85 E N 1.526 121.830 120.200 0.173 0.000 2.118 85 E HA -0.076 4.274 4.350 0.000 0.000 0.195 85 E C 1.455 178.053 176.600 -0.003 0.000 0.992 85 E CA 1.733 58.193 56.400 0.100 0.000 0.804 85 E CB 0.001 29.727 29.700 0.044 0.000 0.741 85 E HN 1.124 nan 8.360 nan 0.000 0.458 86 G N -0.193 108.711 108.800 0.172 0.000 2.792 86 G HA2 -0.303 3.657 3.960 0.000 0.000 0.201 86 G HA3 -0.303 3.657 3.960 0.000 0.000 0.201 86 G C 1.439 176.472 174.900 0.222 0.000 1.322 86 G CA 0.844 46.104 45.100 0.266 0.000 0.910 86 G HN 0.500 nan 8.290 nan 0.000 0.535 87 A N 0.603 123.462 122.820 0.064 0.000 1.933 87 A HA 0.052 4.373 4.320 0.000 0.000 0.218 87 A C 2.183 179.773 177.584 0.010 0.000 1.175 87 A CA 2.396 54.450 52.037 0.028 0.000 0.628 87 A CB -0.540 18.457 19.000 -0.006 0.000 0.814 87 A HN 0.654 nan 8.150 nan 0.000 0.444 88 Q N -0.747 119.065 119.800 0.019 0.000 2.230 88 Q HA -0.034 4.307 4.340 0.000 0.000 0.202 88 Q C 2.149 178.119 176.000 -0.051 0.000 0.963 88 Q CA 0.852 56.648 55.803 -0.013 0.000 0.866 88 Q CB -0.336 28.400 28.738 -0.003 0.000 0.931 88 Q HN 0.670 nan 8.270 nan 0.000 0.452 89 G N 1.293 110.074 108.800 -0.033 0.000 2.414 89 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 89 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 89 G C 1.379 175.937 174.900 -0.570 0.000 1.188 89 G CA 0.344 45.210 45.100 -0.389 0.000 0.783 89 G HN 0.132 nan 8.290 nan 0.000 0.537 90 R N 0.148 120.432 120.500 -0.360 0.000 2.143 90 R HA -0.109 4.232 4.340 0.000 0.000 0.239 90 R C 2.643 178.852 176.300 -0.151 0.000 1.126 90 R CA 1.673 57.653 56.100 -0.200 0.000 0.927 90 R CB -0.379 29.890 30.300 -0.052 0.000 0.860 90 R HN 0.253 nan 8.270 nan 0.000 0.433 91 R N -0.192 120.246 120.500 -0.104 0.000 2.377 91 R HA -0.043 4.297 4.340 0.000 0.000 0.207 91 R C 0.749 176.999 176.300 -0.084 0.000 1.075 91 R CA 0.428 56.483 56.100 -0.076 0.000 1.035 91 R CB -0.558 29.708 30.300 -0.056 0.000 0.857 91 R HN 0.374 nan 8.270 nan 0.000 0.475 92 c N 1.675 120.202 118.600 -0.122 0.000 4.028 92 c HA -0.157 4.414 4.570 0.000 0.000 0.300 92 c C 0.244 174.292 174.090 -0.069 0.000 1.399 92 c CA 0.876 57.144 56.329 -0.102 0.000 2.051 92 c CB -2.034 40.428 42.510 -0.079 0.000 1.318 92 c HN 0.549 nan 8.230 nan 0.000 0.696 93 E N -0.461 119.693 120.200 -0.076 0.000 2.321 93 E HA 0.643 4.993 4.350 0.000 0.000 0.278 93 E C -0.568 175.968 176.600 -0.107 0.000 0.902 93 E CA -0.104 56.247 56.400 -0.083 0.000 0.758 93 E CB 1.830 31.485 29.700 -0.074 0.000 1.213 93 E HN 0.513 nan 8.360 nan 0.000 0.426 94 A N 4.493 127.205 122.820 -0.180 0.000 2.330 94 A HA 0.705 5.025 4.320 0.000 0.000 0.327 94 A C -2.564 174.863 177.584 -0.262 0.000 1.155 94 A CA -1.524 50.353 52.037 -0.267 0.000 0.803 94 A CB 0.868 19.535 19.000 -0.555 0.000 1.208 94 A HN 0.371 nan 8.150 nan 0.000 0.477 95 P HA 0.301 nan 4.420 nan 0.000 0.271 95 P C -2.606 174.581 177.300 -0.188 0.000 1.233 95 P CA -1.002 62.003 63.100 -0.158 0.000 0.789 95 P CB -0.373 31.256 31.700 -0.118 0.000 0.951 96 P HA 0.117 nan 4.420 nan 0.000 0.268 96 P C -0.404 176.809 177.300 -0.145 0.000 1.205 96 P CA 0.678 63.699 63.100 -0.131 0.000 0.771 96 P CB -0.082 31.564 31.700 -0.089 0.000 0.858 97 A N 2.402 125.130 122.820 -0.154 0.000 2.416 97 A HA -0.128 4.192 4.320 0.000 0.000 0.293 97 A C -1.870 175.579 177.584 -0.225 0.000 1.452 97 A CA -0.323 51.599 52.037 -0.191 0.000 0.738 97 A CB -2.571 16.306 19.000 -0.204 0.000 1.123 97 A HN 0.399 nan 8.150 nan 0.000 0.389 98 P HA 0.272 nan 4.420 nan 0.000 0.274 98 P C 0.229 177.430 177.300 -0.165 0.000 1.256 98 P CA -0.684 62.280 63.100 -0.226 0.000 0.795 98 P CB 0.393 31.843 31.700 -0.417 0.000 1.038 99 N N 1.043 119.643 118.700 -0.167 0.000 2.739 99 N HA 0.083 4.823 4.740 0.000 0.000 0.266 99 N C -0.958 174.493 175.510 -0.099 0.000 1.168 99 N CA -0.208 52.702 53.050 -0.233 0.000 1.055 99 N CB -1.136 37.086 38.487 -0.442 0.000 1.393 99 N HN 0.261 nan 8.380 nan 0.000 0.514 100 L N 4.274 125.460 121.223 -0.061 0.000 2.385 100 L HA 0.188 4.528 4.340 0.000 0.000 0.281 100 L C 0.858 177.549 176.870 -0.297 0.000 1.106 100 L CA 0.203 54.968 54.840 -0.124 0.000 0.856 100 L CB 0.315 42.337 42.059 -0.063 0.000 1.186 100 L HN 0.463 nan 8.230 nan 0.000 0.453 101 L N 4.655 125.594 121.223 -0.473 0.000 2.102 101 L HA 0.143 4.483 4.340 0.000 0.000 0.202 101 L C 0.062 176.515 176.870 -0.694 0.000 1.076 101 L CA 0.424 54.780 54.840 -0.806 0.000 0.761 101 L CB -0.161 41.340 42.059 -0.930 0.000 0.921 101 L HN 0.526 nan 8.230 nan 0.000 0.444 102 L N -0.216 120.713 121.223 -0.491 0.000 2.562 102 L HA 0.367 4.708 4.340 0.000 0.000 0.266 102 L C -0.912 175.798 176.870 -0.267 0.000 0.949 102 L CA -0.004 54.651 54.840 -0.309 0.000 0.879 102 L CB 1.941 43.846 42.059 -0.256 0.000 1.278 102 L HN -0.153 nan 8.230 nan 0.000 0.404 103 T N 2.840 117.302 114.554 -0.153 0.000 2.799 103 T HA 0.352 4.702 4.350 0.000 0.000 0.286 103 T C -0.265 174.414 174.700 -0.034 0.000 0.973 103 T CA -0.296 61.743 62.100 -0.101 0.000 1.035 103 T CB 0.723 69.563 68.868 -0.046 0.000 0.932 103 T HN 0.661 nan 8.240 nan 0.000 0.469 104 c N 3.689 122.278 118.600 -0.018 0.000 2.250 104 c HA 0.307 4.877 4.570 0.000 0.000 0.380 104 c C 0.859 174.986 174.090 0.060 0.000 1.075 104 c CA -0.888 55.453 56.329 0.021 0.000 1.577 104 c CB -1.457 41.017 42.510 -0.060 0.000 1.608 104 c HN 0.850 nan 8.230 nan 0.000 0.477 105 D N 0.675 121.136 120.400 0.102 0.000 2.367 105 D HA 0.022 4.662 4.640 0.000 0.000 0.207 105 D C 0.758 177.072 176.300 0.023 0.000 1.034 105 D CA 0.392 54.485 54.000 0.156 0.000 0.861 105 D CB 0.266 41.153 40.800 0.144 0.000 0.943 105 D HN 0.474 nan 8.370 nan 0.000 0.515 106 R N 1.307 121.746 120.500 -0.101 0.000 2.312 106 R HA 0.298 4.638 4.340 0.000 0.000 0.310 106 R C -2.236 173.659 176.300 -0.675 0.000 1.064 106 R CA -1.702 54.244 56.100 -0.255 0.000 0.983 106 R CB 1.146 31.385 30.300 -0.102 0.000 1.139 106 R HN -0.102 nan 8.270 nan 0.000 0.536 107 P HA -0.065 nan 4.420 nan 0.000 0.223 107 P C 0.301 177.308 177.300 -0.487 0.000 1.151 107 P CA 0.837 63.171 63.100 -1.276 0.000 0.787 107 P CB 0.442 31.643 31.700 -0.831 0.000 0.788 108 D N -0.402 119.820 120.400 -0.297 0.000 2.123 108 D HA -0.019 4.621 4.640 0.000 0.000 0.200 108 D C 1.035 177.277 176.300 -0.095 0.000 0.976 108 D CA 0.907 54.821 54.000 -0.144 0.000 0.831 108 D CB -0.386 40.357 40.800 -0.095 0.000 0.974 108 D HN 0.209 nan 8.370 nan 0.000 0.469 109 L N 0.714 121.879 121.223 -0.097 0.000 2.387 109 L HA 0.368 4.708 4.340 0.000 0.000 0.266 109 L C -0.220 176.655 176.870 0.009 0.000 1.059 109 L CA -1.010 53.811 54.840 -0.031 0.000 0.801 109 L CB 0.780 42.827 42.059 -0.020 0.000 1.223 109 L HN -0.319 nan 8.230 nan 0.000 0.456 110 D N 1.410 121.837 120.400 0.045 0.000 2.256 110 D HA 0.561 5.201 4.640 0.000 0.000 0.250 110 D C -0.712 175.633 176.300 0.075 0.000 1.093 110 D CA 0.059 54.111 54.000 0.086 0.000 0.882 110 D CB 1.195 42.052 40.800 0.096 0.000 1.185 110 D HN 0.225 nan 8.370 nan 0.000 0.437 111 L N 2.601 123.882 121.223 0.097 0.000 2.346 111 L HA 0.678 5.018 4.340 0.000 0.000 0.276 111 L C -0.211 176.709 176.870 0.084 0.000 1.006 111 L CA -0.997 53.892 54.840 0.082 0.000 0.817 111 L CB 1.509 43.618 42.059 0.083 0.000 1.272 111 L HN 0.423 nan 8.230 nan 0.000 0.421 112 R N 2.154 122.698 120.500 0.074 0.000 2.740 112 R HA 0.741 5.081 4.340 0.000 0.000 0.273 112 R C -1.643 174.729 176.300 0.120 0.000 0.998 112 R CA -0.696 55.447 56.100 0.073 0.000 0.900 112 R CB 1.863 32.176 30.300 0.022 0.000 1.223 112 R HN 0.351 nan 8.270 nan 0.000 0.466 113 F N 0.552 120.478 119.950 -0.040 0.000 2.563 113 F HA 0.715 5.242 4.527 0.000 0.000 0.316 113 F C -1.433 174.334 175.800 -0.055 0.000 1.076 113 F CA -0.397 57.575 58.000 -0.048 0.000 0.921 113 F CB 2.964 41.926 39.000 -0.063 0.000 1.209 113 F HN 0.628 nan 8.300 nan 0.000 0.462 114 T N 6.693 120.488 114.554 -1.265 0.000 2.881 114 T HA 0.573 4.923 4.350 0.000 0.000 0.291 114 T C -0.641 173.365 174.700 -1.156 0.000 0.990 114 T CA -0.433 61.135 62.100 -0.887 0.000 0.976 114 T CB 1.007 69.606 68.868 -0.449 0.000 0.970 114 T HN 0.472 nan 8.240 nan 0.000 0.438 115 I N 2.102 122.238 120.570 -0.723 0.000 2.412 115 I HA 0.544 4.715 4.170 0.000 0.000 0.296 115 I C 0.057 175.869 176.117 -0.509 0.000 0.987 115 I CA -1.054 59.928 61.300 -0.529 0.000 1.180 115 I CB 1.713 39.451 38.000 -0.437 0.000 1.340 115 I HN 0.328 nan 8.210 nan 0.000 0.455 116 K N 5.850 126.020 120.400 -0.384 0.000 2.265 116 K HA 0.416 4.736 4.320 0.000 0.000 0.267 116 K C -1.058 175.356 176.600 -0.310 0.000 0.994 116 K CA -0.594 55.518 56.287 -0.291 0.000 0.860 116 K CB 0.749 33.172 32.500 -0.130 0.000 1.099 116 K HN 0.417 nan 8.250 nan 0.000 0.448 117 F N 4.653 124.545 119.950 -0.097 0.000 2.552 117 F HA 0.067 4.594 4.527 0.000 0.000 0.342 117 F C 0.822 176.561 175.800 -0.101 0.000 1.257 117 F CA 0.554 58.455 58.000 -0.166 0.000 1.058 117 F CB 0.070 38.895 39.000 -0.292 0.000 1.288 117 F HN 0.486 nan 8.300 nan 0.000 0.627 118 Q N 1.519 121.350 119.800 0.051 0.000 2.687 118 Q HA 0.145 4.485 4.340 0.000 0.000 0.295 118 Q C -0.256 175.744 176.000 -0.001 0.000 0.920 118 Q CA -0.546 55.258 55.803 0.001 0.000 0.766 118 Q CB 1.452 30.177 28.738 -0.022 0.000 1.467 118 Q HN 0.485 nan 8.270 nan 0.000 0.415 119 E N -0.296 119.835 120.200 -0.116 0.000 2.250 119 E HA 0.138 4.488 4.350 0.000 0.000 0.192 119 E C -0.492 176.077 176.600 -0.051 0.000 0.986 119 E CA 0.467 56.783 56.400 -0.139 0.000 0.849 119 E CB 0.358 29.886 29.700 -0.286 0.000 0.797 119 E HN 0.399 nan 8.360 nan 0.000 0.482 120 Y N -0.480 119.835 120.300 0.025 0.000 2.376 120 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 120 Y C 0.232 176.140 175.900 0.013 0.000 1.199 120 Y CA -0.871 57.237 58.100 0.014 0.000 1.206 120 Y CB 1.885 40.346 38.460 0.003 0.000 1.229 120 Y HN -0.185 nan 8.280 nan 0.000 0.480 121 S N 1.059 116.872 115.700 0.189 0.000 2.565 121 S HA 0.319 4.789 4.470 0.000 0.000 0.274 121 S C -2.591 172.049 174.600 0.067 0.000 1.144 121 S CA -1.161 57.102 58.200 0.106 0.000 0.849 121 S CB 1.080 64.348 63.200 0.113 0.000 1.103 121 S HN 0.421 nan 8.310 nan 0.000 0.455 122 P HA 0.148 nan 4.420 nan 0.000 0.242 122 P C -0.020 177.313 177.300 0.055 0.000 1.197 122 P CA 0.316 63.438 63.100 0.037 0.000 0.765 122 P CB -0.422 31.301 31.700 0.039 0.000 0.936 123 N N 0.365 119.121 118.700 0.094 0.000 2.497 123 N HA 0.090 4.830 4.740 0.000 0.000 0.268 123 N C 0.584 176.113 175.510 0.033 0.000 1.171 123 N CA -0.100 53.026 53.050 0.127 0.000 0.948 123 N CB 0.353 38.969 38.487 0.215 0.000 1.069 123 N HN -0.115 nan 8.380 nan 0.000 0.460 124 L N 2.496 123.674 121.223 -0.074 0.000 2.640 124 L HA 0.215 4.555 4.340 0.000 0.000 0.230 124 L C 0.521 177.137 176.870 -0.423 0.000 1.123 124 L CA -0.208 54.466 54.840 -0.278 0.000 0.900 124 L CB 0.024 41.843 42.059 -0.400 0.000 1.146 124 L HN 0.713 nan 8.230 nan 0.000 0.484 125 W N 0.055 121.275 121.300 -0.134 0.000 2.640 125 W HA 0.249 4.910 4.660 0.000 0.000 0.268 125 W C 1.529 177.823 176.519 -0.375 0.000 1.263 125 W CA 0.588 57.767 57.345 -0.277 0.000 1.344 125 W CB 0.098 29.324 29.460 -0.390 0.000 1.093 125 W HN 0.166 nan 8.180 nan 0.000 0.603 126 G N 1.545 110.265 108.800 -0.133 0.000 2.368 126 G HA2 -0.240 3.720 3.960 0.000 0.000 0.290 126 G HA3 -0.240 3.720 3.960 0.000 0.000 0.290 126 G C 0.131 174.941 174.900 -0.150 0.000 1.098 126 G CA -0.062 44.980 45.100 -0.097 0.000 1.073 126 G HN 0.315 nan 8.290 nan 0.000 0.511 127 H N 0.281 119.381 119.070 0.050 0.000 2.103 127 H HA 0.683 5.239 4.556 0.000 0.000 0.293 127 H C 0.844 176.127 175.328 -0.076 0.000 1.724 127 H CA 0.654 56.680 56.048 -0.037 0.000 1.448 127 H CB 0.729 30.421 29.762 -0.118 0.000 1.742 127 H HN 0.835 nan 8.280 nan 0.000 0.661 128 E N -0.348 119.826 120.200 -0.042 0.000 2.470 128 E HA 0.146 4.497 4.350 0.000 0.000 0.287 128 E C -1.995 174.432 176.600 -0.288 0.000 1.126 128 E CA -0.485 55.860 56.400 -0.092 0.000 0.902 128 E CB 0.289 29.996 29.700 0.013 0.000 1.196 128 E HN 0.208 nan 8.360 nan 0.000 0.430 129 F N 1.767 121.659 119.950 -0.096 0.000 2.394 129 F HA 0.511 5.038 4.527 0.000 0.000 0.340 129 F C 1.250 177.056 175.800 0.010 0.000 1.105 129 F CA -0.485 57.427 58.000 -0.147 0.000 1.124 129 F CB 1.125 40.062 39.000 -0.105 0.000 1.145 129 F HN 0.188 nan 8.300 nan 0.000 0.505 130 R N 0.688 121.363 120.500 0.291 0.000 2.608 130 R HA 0.488 4.828 4.340 0.000 0.000 0.255 130 R C -0.574 175.725 176.300 -0.000 0.000 1.086 130 R CA -0.846 55.233 56.100 -0.034 0.000 1.125 130 R CB 1.484 31.430 30.300 -0.590 0.000 1.193 130 R HN 0.525 nan 8.270 nan 0.000 0.553 131 S N 1.217 116.864 115.700 -0.089 0.000 2.513 131 S HA 0.155 4.625 4.470 0.000 0.000 0.276 131 S C -0.008 174.705 174.600 0.188 0.000 1.254 131 S CA -0.312 57.863 58.200 -0.042 0.000 1.053 131 S CB 0.226 63.400 63.200 -0.044 0.000 0.958 131 S HN 0.651 nan 8.310 nan 0.000 0.491 132 H N 0.306 119.495 119.070 0.198 0.000 3.047 132 H HA -0.151 4.405 4.556 0.000 0.000 0.263 132 H C -0.541 174.931 175.328 0.239 0.000 1.168 132 H CA 0.927 57.089 56.048 0.189 0.000 1.152 132 H CB -1.826 28.023 29.762 0.145 0.000 1.278 132 H HN 0.623 nan 8.280 nan 0.000 0.339 133 H N 1.112 120.232 119.070 0.084 0.000 2.489 133 H HA 0.338 4.894 4.556 0.000 0.000 0.322 133 H C 0.206 175.460 175.328 -0.124 0.000 1.091 133 H CA -0.582 55.433 56.048 -0.055 0.000 1.291 133 H CB 0.814 30.507 29.762 -0.115 0.000 1.436 133 H HN 0.066 nan 8.280 nan 0.000 0.480 134 D N 2.312 122.621 120.400 -0.152 0.000 2.264 134 D HA 0.163 4.803 4.640 0.000 0.000 0.250 134 D C -0.309 175.783 176.300 -0.346 0.000 1.113 134 D CA 0.100 53.982 54.000 -0.196 0.000 0.871 134 D CB 0.577 41.243 40.800 -0.224 0.000 1.167 134 D HN 0.384 nan 8.370 nan 0.000 0.447 135 Y N 0.657 120.928 120.300 -0.049 0.000 2.621 135 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 135 Y C -0.456 175.372 175.900 -0.119 0.000 1.074 135 Y CA -0.878 57.237 58.100 0.026 0.000 1.149 135 Y CB 1.290 39.858 38.460 0.180 0.000 1.302 135 Y HN 0.286 nan 8.280 nan 0.000 0.501 136 Y N 0.592 121.047 120.300 0.257 0.000 2.512 136 Y HA 0.596 5.146 4.550 0.000 0.000 0.348 136 Y C -0.671 175.339 175.900 0.184 0.000 0.990 136 Y CA -1.005 57.203 58.100 0.181 0.000 1.033 136 Y CB 1.761 40.296 38.460 0.124 0.000 1.259 136 Y HN 0.273 nan 8.280 nan 0.000 0.461 137 I N 5.133 125.930 120.570 0.379 0.000 2.377 137 I HA 0.519 4.689 4.170 0.000 0.000 0.293 137 I C -0.528 175.807 176.117 0.363 0.000 0.987 137 I CA -0.727 60.739 61.300 0.276 0.000 1.185 137 I CB 1.197 39.341 38.000 0.240 0.000 1.341 137 I HN 0.456 nan 8.210 nan 0.000 0.455 138 I N 2.269 122.953 120.570 0.191 0.000 2.994 138 I HA 0.903 5.074 4.170 0.000 0.000 0.306 138 I C -1.051 175.100 176.117 0.057 0.000 1.195 138 I CA -0.924 60.510 61.300 0.222 0.000 1.001 138 I CB 2.371 40.456 38.000 0.141 0.000 1.244 138 I HN 0.536 nan 8.210 nan 0.000 0.437 139 A N 2.081 124.982 122.820 0.135 0.000 2.304 139 A HA 0.650 4.971 4.320 0.000 0.000 0.314 139 A C 0.273 177.916 177.584 0.099 0.000 1.187 139 A CA -0.153 51.892 52.037 0.013 0.000 0.810 139 A CB 0.850 19.819 19.000 -0.051 0.000 1.183 139 A HN 0.898 nan 8.150 nan 0.000 0.487 140 T N -1.071 113.584 114.554 0.169 0.000 3.085 140 T HA 0.258 4.608 4.350 0.000 0.000 0.264 140 T C 0.847 175.629 174.700 0.137 0.000 1.019 140 T CA 0.479 62.662 62.100 0.138 0.000 0.910 140 T CB -0.605 68.332 68.868 0.115 0.000 1.059 140 T HN 0.937 nan 8.240 nan 0.000 0.542 141 S N 1.930 117.736 115.700 0.176 0.000 2.661 141 S HA 0.317 4.787 4.470 0.000 0.000 0.265 141 S C 0.651 175.347 174.600 0.160 0.000 1.225 141 S CA -0.083 58.213 58.200 0.161 0.000 0.986 141 S CB 0.845 64.154 63.200 0.183 0.000 1.008 141 S HN 0.357 nan 8.310 nan 0.000 0.565 142 D N -2.022 118.449 120.400 0.119 0.000 2.369 142 D HA 0.251 4.891 4.640 0.000 0.000 0.211 142 D C 1.192 177.561 176.300 0.115 0.000 1.077 142 D CA 0.344 54.407 54.000 0.105 0.000 0.842 142 D CB -0.484 40.349 40.800 0.055 0.000 0.947 142 D HN 1.181 nan 8.370 nan 0.000 0.509 143 G N 0.146 109.014 108.800 0.112 0.000 2.134 143 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 143 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 143 G C 0.223 175.113 174.900 -0.016 0.000 0.993 143 G CA 0.244 45.317 45.100 -0.046 0.000 0.669 143 G HN 0.862 nan 8.290 nan 0.000 0.519 144 T N -3.426 111.122 114.554 -0.011 0.000 2.876 144 T HA 0.662 5.013 4.350 0.000 0.000 0.289 144 T C 0.940 175.470 174.700 -0.284 0.000 1.014 144 T CA -0.005 62.019 62.100 -0.126 0.000 0.986 144 T CB 2.145 70.956 68.868 -0.094 0.000 1.021 144 T HN 0.186 nan 8.240 nan 0.000 0.458 145 R N 0.524 120.577 120.500 -0.745 0.000 2.185 145 R HA -0.176 4.165 4.340 0.000 0.000 0.247 145 R C 1.450 177.586 176.300 -0.274 0.000 1.159 145 R CA 2.289 57.943 56.100 -0.743 0.000 0.988 145 R CB -0.095 29.671 30.300 -0.889 0.000 0.871 145 R HN 0.804 nan 8.270 nan 0.000 0.458 146 E N -1.642 118.437 120.200 -0.202 0.000 2.060 146 E HA 0.017 4.367 4.350 0.000 0.000 0.189 146 E C 1.437 178.004 176.600 -0.055 0.000 0.974 146 E CA 1.189 57.526 56.400 -0.105 0.000 0.808 146 E CB -0.126 29.521 29.700 -0.088 0.000 0.768 146 E HN 0.349 nan 8.360 nan 0.000 0.453 147 G N 0.689 109.464 108.800 -0.043 0.000 3.496 147 G HA2 0.132 4.092 3.960 0.000 0.000 0.273 147 G HA3 0.132 4.092 3.960 0.000 0.000 0.273 147 G C 0.844 175.760 174.900 0.028 0.000 1.279 147 G CA -0.243 44.855 45.100 -0.003 0.000 1.041 147 G HN 0.085 nan 8.290 nan 0.000 0.539 148 L N -0.486 120.752 121.223 0.025 0.000 2.131 148 L HA 0.198 4.538 4.340 0.000 0.000 0.206 148 L C 1.873 178.797 176.870 0.090 0.000 1.087 148 L CA 1.365 56.247 54.840 0.069 0.000 0.767 148 L CB 0.035 42.137 42.059 0.072 0.000 0.917 148 L HN 0.119 nan 8.230 nan 0.000 0.441 149 E N -0.054 120.187 120.200 0.068 0.000 2.463 149 E HA 0.040 4.390 4.350 0.000 0.000 0.191 149 E C 0.610 177.251 176.600 0.069 0.000 1.083 149 E CA 0.072 56.520 56.400 0.079 0.000 0.872 149 E CB -0.269 29.458 29.700 0.046 0.000 0.966 149 E HN 0.387 nan 8.360 nan 0.000 0.491 150 S N 0.736 116.478 115.700 0.070 0.000 2.549 150 S HA 0.161 4.631 4.470 0.000 0.000 0.279 150 S C 0.974 175.600 174.600 0.043 0.000 1.321 150 S CA -0.368 57.858 58.200 0.044 0.000 1.054 150 S CB 0.456 63.682 63.200 0.043 0.000 0.899 150 S HN 0.220 nan 8.310 nan 0.000 0.497 151 L N 2.963 124.167 121.223 -0.032 0.000 2.664 151 L HA 0.325 4.665 4.340 0.000 0.000 0.233 151 L C 0.857 177.673 176.870 -0.090 0.000 1.113 151 L CA 0.013 54.780 54.840 -0.122 0.000 0.896 151 L CB 0.026 41.960 42.059 -0.208 0.000 1.163 151 L HN 0.629 nan 8.230 nan 0.000 0.497 152 Q N 0.651 120.426 119.800 -0.042 0.000 2.282 152 Q HA 0.444 4.784 4.340 0.000 0.000 0.260 152 Q C 0.435 176.429 176.000 -0.011 0.000 0.964 152 Q CA -0.539 55.243 55.803 -0.035 0.000 0.880 152 Q CB 1.929 30.646 28.738 -0.034 0.000 1.286 152 Q HN 0.201 nan 8.270 nan 0.000 0.445 153 G N 2.707 111.497 108.800 -0.017 0.000 2.930 153 G HA2 -0.076 3.885 3.960 0.000 0.000 0.322 153 G HA3 -0.076 3.885 3.960 0.000 0.000 0.322 153 G C 0.318 175.223 174.900 0.008 0.000 0.250 153 G CA 0.521 45.616 45.100 -0.009 0.000 1.215 153 G HN 0.793 nan 8.290 nan 0.000 0.231 154 G N 1.036 109.854 108.800 0.030 0.000 2.968 154 G HA2 0.220 4.180 3.960 0.000 0.000 0.206 154 G HA3 0.220 4.180 3.960 0.000 0.000 0.206 154 G C 1.521 176.443 174.900 0.037 0.000 2.051 154 G CA 0.411 45.538 45.100 0.045 0.000 0.773 154 G HN 0.706 nan 8.290 nan 0.000 0.741 155 V N 0.723 120.675 119.914 0.063 0.000 2.688 155 V HA -0.197 3.923 4.120 0.000 0.000 0.256 155 V C 2.864 178.924 176.094 -0.057 0.000 1.084 155 V CA 1.520 63.832 62.300 0.020 0.000 1.103 155 V CB -1.112 30.739 31.823 0.048 0.000 0.688 155 V HN 0.626 nan 8.190 nan 0.000 0.480 156 c N -0.288 118.295 118.600 -0.029 0.000 2.413 156 c HA -0.160 4.410 4.570 0.000 0.000 0.276 156 c C 2.525 176.585 174.090 -0.050 0.000 1.248 156 c CA 1.494 57.796 56.329 -0.044 0.000 1.742 156 c CB -0.904 41.597 42.510 -0.015 0.000 2.017 156 c HN 0.586 nan 8.230 nan 0.000 0.481 157 L N -0.607 120.598 121.223 -0.031 0.000 2.071 157 L HA -0.022 4.318 4.340 0.000 0.000 0.201 157 L C 2.874 179.732 176.870 -0.019 0.000 1.076 157 L CA 1.815 56.640 54.840 -0.025 0.000 0.755 157 L CB -1.139 40.910 42.059 -0.017 0.000 0.915 157 L HN 0.200 nan 8.230 nan 0.000 0.445 158 T N -0.196 114.352 114.554 -0.011 0.000 2.684 158 T HA -0.172 4.178 4.350 0.000 0.000 0.267 158 T C 1.597 176.290 174.700 -0.012 0.000 1.036 158 T CA 1.442 63.540 62.100 -0.002 0.000 1.148 158 T CB -0.072 68.805 68.868 0.015 0.000 0.863 158 T HN 0.235 nan 8.240 nan 0.000 0.436 159 R N -0.089 120.385 120.500 -0.043 0.000 2.577 159 R HA 0.323 4.663 4.340 0.000 0.000 0.344 159 R C 1.191 177.426 176.300 -0.107 0.000 1.037 159 R CA 0.194 56.253 56.100 -0.069 0.000 1.102 159 R CB 0.643 30.882 30.300 -0.102 0.000 1.313 159 R HN 0.379 nan 8.270 nan 0.000 0.561 160 G N 2.015 110.770 108.800 -0.075 0.000 2.341 160 G HA2 -0.303 3.658 3.960 0.000 0.000 0.292 160 G HA3 -0.303 3.658 3.960 0.000 0.000 0.292 160 G C 0.347 175.172 174.900 -0.125 0.000 1.021 160 G CA 0.230 45.304 45.100 -0.043 0.000 0.905 160 G HN 0.301 nan 8.290 nan 0.000 0.508 161 M N 0.389 119.792 119.600 -0.329 0.000 3.596 161 M HA 0.193 4.673 4.480 0.000 0.000 0.219 161 M C 0.675 176.837 176.300 -0.229 0.000 1.471 161 M CA 0.637 55.488 55.300 -0.748 0.000 1.644 161 M CB -0.238 31.857 32.600 -0.842 0.000 1.083 161 M HN 0.503 nan 8.290 nan 0.000 0.579 162 K N 0.066 120.465 120.400 -0.001 0.000 2.525 162 K HA 0.706 5.026 4.320 0.000 0.000 0.254 162 K C -1.417 175.381 176.600 0.331 0.000 0.934 162 K CA -0.974 55.449 56.287 0.227 0.000 0.802 162 K CB 2.134 34.693 32.500 0.099 0.000 1.295 162 K HN 0.024 nan 8.250 nan 0.000 0.433 163 V N 3.106 123.238 119.914 0.362 0.000 2.513 163 V HA 0.373 4.493 4.120 0.000 0.000 0.299 163 V C -0.809 175.423 176.094 0.229 0.000 1.035 163 V CA -1.001 61.402 62.300 0.171 0.000 0.889 163 V CB 1.513 33.262 31.823 -0.123 0.000 0.988 163 V HN 0.741 nan 8.190 nan 0.000 0.440 164 L N 5.984 127.240 121.223 0.054 0.000 2.289 164 L HA 0.580 4.920 4.340 0.000 0.000 0.285 164 L C -0.721 176.016 176.870 -0.223 0.000 1.049 164 L CA 0.200 54.873 54.840 -0.279 0.000 0.804 164 L CB 0.982 42.836 42.059 -0.342 0.000 1.195 164 L HN 0.541 nan 8.230 nan 0.000 0.428 165 L N 6.277 127.376 121.223 -0.207 0.000 2.276 165 L HA 0.554 4.894 4.340 0.000 0.000 0.286 165 L C -0.101 176.641 176.870 -0.214 0.000 1.024 165 L CA -0.448 54.298 54.840 -0.156 0.000 0.826 165 L CB 1.010 43.096 42.059 0.044 0.000 1.211 165 L HN 0.565 nan 8.230 nan 0.000 0.422 166 R N 3.074 123.335 120.500 -0.399 0.000 2.272 166 R HA 0.454 4.794 4.340 0.000 0.000 0.323 166 R C -0.931 175.198 176.300 -0.285 0.000 1.002 166 R CA -0.576 55.309 56.100 -0.358 0.000 0.900 166 R CB 1.782 31.723 30.300 -0.598 0.000 1.151 166 R HN 0.319 nan 8.270 nan 0.000 0.507 167 V N 2.457 122.237 119.914 -0.224 0.000 2.498 167 V HA 0.245 4.365 4.120 0.000 0.000 0.279 167 V C 1.233 177.219 176.094 -0.180 0.000 1.048 167 V CA -0.678 61.431 62.300 -0.320 0.000 0.967 167 V CB 1.421 32.974 31.823 -0.450 0.000 0.988 167 V HN 0.902 nan 8.190 nan 0.000 0.473 168 G N 4.223 112.924 108.800 -0.166 0.000 2.351 168 G HA2 -0.039 3.922 3.960 0.000 0.000 0.231 168 G HA3 -0.039 3.922 3.960 0.000 0.000 0.231 168 G C 0.216 175.044 174.900 -0.120 0.000 1.163 168 G CA -0.096 44.943 45.100 -0.102 0.000 0.861 168 G HN 0.789 nan 8.290 nan 0.000 0.500 169 Q N 0.000 119.732 119.800 -0.114 0.000 2.315 169 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 169 Q CA 0.000 55.691 55.803 -0.187 0.000 1.022 169 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 169 Q HN 0.000 nan 8.270 nan 0.000 0.481