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 2v9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.791 124.297 120.500 0.009 0.000 2.486 2 R HA 0.618 4.958 4.340 0.000 0.000 0.286 2 R C -0.696 175.605 176.300 0.003 0.000 0.999 2 R CA -0.717 55.392 56.100 0.013 0.000 0.993 2 R CB 1.086 31.392 30.300 0.008 0.000 1.084 2 R HN 0.765 nan 8.270 nan 0.000 0.487 3 L N 2.942 124.155 121.223 -0.017 0.000 2.462 3 L HA 0.066 4.406 4.340 0.000 0.000 0.272 3 L C 1.093 177.969 176.870 0.009 0.000 1.166 3 L CA -0.474 54.339 54.840 -0.044 0.000 0.880 3 L CB -0.007 41.948 42.059 -0.174 0.000 1.142 3 L HN 0.729 nan 8.230 nan 0.000 0.473 4 C N 0.793 120.104 119.300 0.018 0.000 2.649 4 C HA 0.147 4.608 4.460 0.000 0.000 0.377 4 C C 1.702 176.716 174.990 0.038 0.000 1.321 4 C CA -0.418 58.618 59.018 0.030 0.000 2.368 4 C CB 0.659 28.418 27.740 0.031 0.000 2.597 4 C HN 0.949 nan 8.230 nan 0.000 0.678 5 D N 1.363 121.788 120.400 0.042 0.000 2.133 5 D HA -0.299 4.341 4.640 0.000 0.000 0.192 5 D C 1.919 178.249 176.300 0.050 0.000 1.001 5 D CA 2.169 56.198 54.000 0.048 0.000 0.844 5 D CB -0.589 40.237 40.800 0.042 0.000 0.944 5 D HN 0.829 nan 8.370 nan 0.000 0.447 6 R N 0.849 121.379 120.500 0.049 0.000 2.083 6 R HA -0.168 4.172 4.340 0.000 0.000 0.237 6 R C 1.491 177.839 176.300 0.080 0.000 1.137 6 R CA 1.993 58.127 56.100 0.057 0.000 0.951 6 R CB -0.392 29.938 30.300 0.051 0.000 0.851 6 R HN 0.069 nan 8.270 nan 0.000 0.434 7 D N 0.103 120.555 120.400 0.087 0.000 2.183 7 D HA -0.084 4.556 4.640 0.000 0.000 0.203 7 D C 1.948 178.333 176.300 0.142 0.000 0.969 7 D CA 1.258 55.348 54.000 0.151 0.000 0.842 7 D CB -0.062 40.822 40.800 0.139 0.000 0.957 7 D HN 0.363 nan 8.370 nan 0.000 0.484 8 I N 1.205 121.793 120.570 0.030 0.000 2.179 8 I HA -0.248 3.922 4.170 0.000 0.000 0.242 8 I C 2.238 178.388 176.117 0.054 0.000 1.088 8 I CA 1.167 62.455 61.300 -0.021 0.000 1.357 8 I CB -0.200 37.810 38.000 0.016 0.000 1.051 8 I HN -0.039 nan 8.210 nan 0.000 0.409 9 E N 0.898 121.139 120.200 0.069 0.000 2.085 9 E HA -0.240 4.110 4.350 0.000 0.000 0.194 9 E C 2.340 178.993 176.600 0.088 0.000 0.994 9 E CA 1.362 57.803 56.400 0.067 0.000 0.801 9 E CB -0.230 29.503 29.700 0.054 0.000 0.743 9 E HN 0.542 nan 8.360 nan 0.000 0.453 10 A N 0.597 123.493 122.820 0.127 0.000 1.902 10 A HA -0.172 4.149 4.320 0.000 0.000 0.217 10 A C 1.660 179.324 177.584 0.133 0.000 1.181 10 A CA 1.140 53.247 52.037 0.118 0.000 0.623 10 A CB -0.862 18.218 19.000 0.134 0.000 0.818 10 A HN 0.319 nan 8.150 nan 0.000 0.443 11 W N 0.023 121.287 121.300 -0.059 0.000 2.388 11 W HA -0.004 4.656 4.660 0.000 0.000 0.294 11 W C 2.049 178.513 176.519 -0.091 0.000 1.212 11 W CA 1.029 58.323 57.345 -0.084 0.000 1.271 11 W CB -0.668 28.714 29.460 -0.130 0.000 1.126 11 W HN 0.227 nan 8.180 nan 0.000 0.535 12 L N -0.347 120.954 121.223 0.130 0.000 2.056 12 L HA -0.203 4.137 4.340 0.000 0.000 0.207 12 L C 2.088 178.974 176.870 0.026 0.000 1.078 12 L CA 1.266 56.135 54.840 0.048 0.000 0.749 12 L CB -0.818 41.257 42.059 0.027 0.000 0.901 12 L HN -0.132 nan 8.230 nan 0.000 0.433 13 D N 0.007 120.423 120.400 0.026 0.000 2.117 13 D HA -0.237 4.403 4.640 0.000 0.000 0.197 13 D C 1.995 178.283 176.300 -0.019 0.000 0.987 13 D CA 1.229 55.231 54.000 0.004 0.000 0.829 13 D CB -0.037 40.766 40.800 0.006 0.000 0.961 13 D HN 0.344 nan 8.370 nan 0.000 0.460 14 E N -0.331 119.845 120.200 -0.041 0.000 2.418 14 E HA 0.001 4.351 4.350 0.000 0.000 0.197 14 E C 1.119 177.676 176.600 -0.072 0.000 1.026 14 E CA 0.697 57.047 56.400 -0.083 0.000 0.862 14 E CB -0.095 29.506 29.700 -0.165 0.000 0.799 14 E HN 0.292 nan 8.360 nan 0.000 0.518 15 G N 0.963 109.740 108.800 -0.039 0.000 2.168 15 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 15 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 15 G C 0.910 175.794 174.900 -0.027 0.000 0.977 15 G CA 0.577 45.661 45.100 -0.027 0.000 0.659 15 G HN 0.255 nan 8.290 nan 0.000 0.533 16 R N -1.014 119.459 120.500 -0.045 0.000 2.070 16 R HA 0.054 4.394 4.340 0.000 0.000 0.233 16 R C 1.431 177.784 176.300 0.089 0.000 1.137 16 R CA 1.453 57.537 56.100 -0.027 0.000 0.945 16 R CB -0.243 29.954 30.300 -0.172 0.000 0.845 16 R HN 0.574 nan 8.270 nan 0.000 0.430 17 L N 0.766 122.066 121.223 0.127 0.000 2.325 17 L HA 0.278 4.618 4.340 0.000 0.000 0.278 17 L C -0.508 176.366 176.870 0.007 0.000 1.023 17 L CA -0.336 54.534 54.840 0.049 0.000 0.811 17 L CB 1.953 43.983 42.059 -0.048 0.000 1.249 17 L HN 0.115 nan 8.230 nan 0.000 0.431 18 S N 4.769 120.470 115.700 0.002 0.000 2.536 18 S HA 0.810 5.280 4.470 0.000 0.000 0.287 18 S C -0.793 173.822 174.600 0.024 0.000 1.101 18 S CA -0.701 57.503 58.200 0.007 0.000 0.950 18 S CB 1.194 64.399 63.200 0.008 0.000 1.056 18 S HN 0.561 nan 8.310 nan 0.000 0.481 19 I N 2.778 123.366 120.570 0.029 0.000 2.447 19 I HA 0.438 4.608 4.170 0.000 0.000 0.287 19 I C -0.961 175.180 176.117 0.039 0.000 1.023 19 I CA -0.676 60.656 61.300 0.054 0.000 1.083 19 I CB 1.893 39.938 38.000 0.074 0.000 1.245 19 I HN 0.625 nan 8.210 nan 0.000 0.434 20 N N 7.481 126.203 118.700 0.038 0.000 2.399 20 N HA 0.397 5.137 4.740 0.000 0.000 0.284 20 N C -2.734 172.792 175.510 0.026 0.000 1.025 20 N CA -1.261 51.804 53.050 0.025 0.000 0.885 20 N CB 2.550 41.045 38.487 0.015 0.000 1.339 20 N HN 0.259 nan 8.380 nan 0.000 0.487 21 P HA 0.088 nan 4.420 nan 0.000 0.271 21 P C -0.153 177.164 177.300 0.029 0.000 1.218 21 P CA -0.262 62.851 63.100 0.022 0.000 0.780 21 P CB 1.397 33.109 31.700 0.020 0.000 0.901 22 R N 3.486 124.002 120.500 0.026 0.000 2.401 22 R HA 0.243 4.583 4.340 0.000 0.000 0.299 22 R C -2.026 174.293 176.300 0.032 0.000 1.064 22 R CA -1.280 54.838 56.100 0.030 0.000 1.000 22 R CB -0.458 29.856 30.300 0.024 0.000 0.973 22 R HN 0.353 nan 8.270 nan 0.000 0.438 23 P HA 0.167 nan 4.420 nan 0.000 0.275 23 P C -2.455 174.866 177.300 0.035 0.000 1.228 23 P CA -1.123 62.000 63.100 0.040 0.000 0.786 23 P CB 0.419 32.149 31.700 0.050 0.000 0.927 24 P HA 0.014 nan 4.420 nan 0.000 0.274 24 P C 0.880 178.199 177.300 0.030 0.000 1.256 24 P CA -0.218 62.899 63.100 0.028 0.000 0.795 24 P CB 0.708 32.422 31.700 0.024 0.000 1.038 25 V N 0.853 120.783 119.914 0.028 0.000 2.380 25 V HA -0.256 3.864 4.120 0.000 0.000 0.251 25 V C 2.294 178.405 176.094 0.028 0.000 1.063 25 V CA 2.174 64.491 62.300 0.029 0.000 1.055 25 V CB -1.347 30.491 31.823 0.025 0.000 0.657 25 V HN 0.562 nan 8.190 nan 0.000 0.455 26 E N -0.219 119.996 120.200 0.026 0.000 2.265 26 E HA -0.143 4.207 4.350 0.000 0.000 0.196 26 E C 2.151 178.768 176.600 0.027 0.000 0.996 26 E CA 0.698 57.112 56.400 0.024 0.000 0.832 26 E CB -0.149 29.564 29.700 0.021 0.000 0.756 26 E HN 0.429 nan 8.360 nan 0.000 0.491 27 R N -0.158 120.361 120.500 0.032 0.000 2.334 27 R HA 0.251 4.592 4.340 0.000 0.000 0.216 27 R C 0.025 176.352 176.300 0.045 0.000 0.905 27 R CA 0.118 56.240 56.100 0.037 0.000 1.064 27 R CB 0.499 30.823 30.300 0.039 0.000 1.046 27 R HN 0.193 nan 8.270 nan 0.000 0.508 28 I N 2.592 123.188 120.570 0.045 0.000 2.390 28 I HA 0.170 4.340 4.170 0.000 0.000 0.283 28 I C -0.953 175.191 176.117 0.044 0.000 1.016 28 I CA -0.797 60.535 61.300 0.053 0.000 1.151 28 I CB 1.170 39.205 38.000 0.057 0.000 1.293 28 I HN 0.062 nan 8.210 nan 0.000 0.458 29 N N 3.703 122.429 118.700 0.042 0.000 2.484 29 N HA 0.738 5.478 4.740 0.000 0.000 0.269 29 N C 0.184 175.712 175.510 0.031 0.000 1.237 29 N CA -0.244 52.826 53.050 0.033 0.000 0.838 29 N CB 1.585 40.088 38.487 0.027 0.000 1.593 29 N HN 0.584 nan 8.380 nan 0.000 0.485 30 G N 0.735 109.551 108.800 0.026 0.000 2.815 30 G HA2 -0.180 3.781 3.960 0.000 0.000 0.326 30 G HA3 -0.180 3.781 3.960 0.000 0.000 0.326 30 G C 0.449 175.364 174.900 0.026 0.000 1.191 30 G CA 1.392 46.505 45.100 0.022 0.000 0.965 30 G HN 1.743 nan 8.290 nan 0.000 0.564 31 A N 0.203 123.037 122.820 0.024 0.000 2.605 31 A HA 0.718 5.038 4.320 0.000 0.000 0.292 31 A C 0.499 178.103 177.584 0.032 0.000 1.055 31 A CA 1.540 53.594 52.037 0.028 0.000 0.969 31 A CB 0.137 19.143 19.000 0.011 0.000 1.236 31 A HN 2.154 nan 8.150 nan 0.000 0.534 32 T N -3.200 111.378 114.554 0.040 0.000 2.868 32 T HA 0.634 4.984 4.350 0.000 0.000 0.306 32 T C -1.083 173.658 174.700 0.068 0.000 1.224 32 T CA -0.659 61.461 62.100 0.033 0.000 1.012 32 T CB 1.699 70.568 68.868 0.002 0.000 1.221 32 T HN 0.293 nan 8.240 nan 0.000 0.499 33 V N 1.901 121.864 119.914 0.082 0.000 2.409 33 V HA 0.417 4.537 4.120 0.000 0.000 0.291 33 V C -0.508 175.620 176.094 0.057 0.000 1.020 33 V CA -0.859 61.500 62.300 0.099 0.000 0.848 33 V CB 1.493 33.426 31.823 0.183 0.000 0.990 33 V HN 0.926 nan 8.190 nan 0.000 0.430 34 D N 3.242 123.672 120.400 0.049 0.000 2.350 34 D HA 0.391 5.031 4.640 0.000 0.000 0.249 34 D C 0.048 176.374 176.300 0.044 0.000 1.119 34 D CA 0.233 54.256 54.000 0.039 0.000 0.886 34 D CB 1.991 42.812 40.800 0.035 0.000 1.195 34 D HN 0.493 nan 8.370 nan 0.000 0.437 35 V N 0.284 120.221 119.914 0.039 0.000 2.881 35 V HA 0.685 4.805 4.120 0.000 0.000 0.316 35 V C 0.050 176.169 176.094 0.042 0.000 1.070 35 V CA -1.009 61.315 62.300 0.040 0.000 0.976 35 V CB 2.148 33.989 31.823 0.031 0.000 1.038 35 V HN 0.340 nan 8.190 nan 0.000 0.446 36 R N 1.234 121.758 120.500 0.039 0.000 2.832 36 R HA 0.675 5.015 4.340 0.000 0.000 0.271 36 R C -1.207 175.119 176.300 0.043 0.000 0.996 36 R CA -1.019 55.108 56.100 0.043 0.000 0.977 36 R CB 1.957 32.279 30.300 0.037 0.000 1.168 36 R HN 0.704 nan 8.270 nan 0.000 0.482 37 L N 1.295 122.556 121.223 0.063 0.000 2.367 37 L HA 0.313 4.653 4.340 0.000 0.000 0.275 37 L C 0.427 177.309 176.870 0.019 0.000 1.129 37 L CA 0.605 55.487 54.840 0.070 0.000 0.839 37 L CB 1.093 43.243 42.059 0.153 0.000 1.133 37 L HN 0.759 nan 8.230 nan 0.000 0.453 38 G N 2.840 111.602 108.800 -0.063 0.000 2.508 38 G HA2 0.124 4.084 3.960 0.000 0.000 0.278 38 G HA3 0.124 4.084 3.960 0.000 0.000 0.278 38 G C 0.282 175.116 174.900 -0.110 0.000 1.389 38 G CA 0.154 45.198 45.100 -0.093 0.000 1.050 38 G HN 0.846 nan 8.290 nan 0.000 0.522 39 N N -1.290 117.350 118.700 -0.099 0.000 2.238 39 N HA 0.097 4.837 4.740 0.000 0.000 0.235 39 N C -0.355 175.149 175.510 -0.009 0.000 1.209 39 N CA -0.201 52.870 53.050 0.035 0.000 0.879 39 N CB 0.626 39.179 38.487 0.111 0.000 1.136 39 N HN 0.305 nan 8.380 nan 0.000 0.517 40 K N 0.505 120.712 120.400 -0.321 0.000 2.244 40 K HA 0.456 4.776 4.320 0.000 0.000 0.260 40 K C -1.283 174.962 176.600 -0.591 0.000 0.951 40 K CA -0.440 55.701 56.287 -0.243 0.000 0.826 40 K CB 1.338 33.742 32.500 -0.160 0.000 1.108 40 K HN -0.085 nan 8.250 nan 0.000 0.433 41 F N 0.597 120.515 119.950 -0.052 0.000 2.620 41 F HA 0.593 5.120 4.527 0.000 0.000 0.320 41 F C -0.016 175.750 175.800 -0.055 0.000 1.069 41 F CA -0.992 56.933 58.000 -0.125 0.000 0.953 41 F CB 2.010 40.863 39.000 -0.245 0.000 1.322 41 F HN 0.200 nan 8.300 nan 0.000 0.479 42 R N -0.080 120.481 120.500 0.102 0.000 2.626 42 R HA 0.644 4.984 4.340 0.000 0.000 0.274 42 R C -1.093 175.206 176.300 -0.002 0.000 1.031 42 R CA -0.576 55.535 56.100 0.017 0.000 0.898 42 R CB 2.425 32.657 30.300 -0.113 0.000 1.222 42 R HN 0.911 nan 8.270 nan 0.000 0.455 43 T N -1.050 113.491 114.554 -0.021 0.000 2.841 43 T HA 0.638 4.988 4.350 0.000 0.000 0.276 43 T C -0.545 173.964 174.700 -0.318 0.000 1.003 43 T CA -0.598 61.505 62.100 0.005 0.000 0.995 43 T CB 0.905 69.911 68.868 0.230 0.000 1.260 43 T HN 0.205 nan 8.240 nan 0.000 0.581 44 F N 0.045 120.076 119.950 0.135 0.000 2.480 44 F HA 0.602 5.129 4.527 0.000 0.000 0.329 44 F C 0.850 176.704 175.800 0.090 0.000 1.091 44 F CA -1.146 56.912 58.000 0.097 0.000 0.972 44 F CB 1.897 40.953 39.000 0.094 0.000 1.150 44 F HN 0.334 nan 8.300 nan 0.000 0.467 45 R N 1.291 121.908 120.500 0.194 0.000 2.332 45 R HA 0.280 4.620 4.340 0.000 0.000 0.306 45 R C 1.036 177.364 176.300 0.047 0.000 1.117 45 R CA -0.348 55.823 56.100 0.119 0.000 1.108 45 R CB 0.992 31.303 30.300 0.019 0.000 1.126 45 R HN 1.006 nan 8.270 nan 0.000 0.548 46 G N 1.989 110.863 108.800 0.124 0.000 2.443 46 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 46 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 46 G C 1.215 176.137 174.900 0.037 0.000 1.131 46 G CA 0.366 45.519 45.100 0.088 0.000 0.775 46 G HN 0.721 nan 8.290 nan 0.000 0.547 47 H N 0.615 119.727 119.070 0.069 0.000 2.559 47 H HA -0.023 4.533 4.556 0.000 0.000 0.273 47 H C 1.863 177.221 175.328 0.050 0.000 1.000 47 H CA 1.547 57.627 56.048 0.054 0.000 1.195 47 H CB -0.627 29.162 29.762 0.044 0.000 1.368 47 H HN 0.397 nan 8.280 nan 0.000 0.592 48 T N -2.452 111.851 114.554 -0.417 0.000 3.065 48 T HA 0.542 4.892 4.350 0.000 0.000 0.252 48 T C 0.831 175.479 174.700 -0.086 0.000 1.099 48 T CA 0.138 62.088 62.100 -0.250 0.000 1.063 48 T CB 0.209 68.902 68.868 -0.292 0.000 0.948 48 T HN 0.548 nan 8.240 nan 0.000 0.506 49 A N -0.352 122.441 122.820 -0.045 0.000 2.572 49 A HA 0.888 5.208 4.320 0.000 0.000 0.295 49 A C 1.004 178.621 177.584 0.055 0.000 1.072 49 A CA -0.355 51.678 52.037 -0.008 0.000 0.691 49 A CB 0.758 19.730 19.000 -0.047 0.000 1.291 49 A HN 0.270 nan 8.150 nan 0.000 0.404 50 A N 0.450 123.340 122.820 0.116 0.000 1.935 50 A HA 0.558 4.878 4.320 0.000 0.000 0.214 50 A C 0.502 178.287 177.584 0.335 0.000 1.178 50 A CA 1.766 53.941 52.037 0.229 0.000 0.640 50 A CB -0.425 18.768 19.000 0.322 0.000 0.825 50 A HN 1.911 nan 8.150 nan 0.000 0.447 51 F N -3.953 116.007 119.950 0.016 0.000 2.858 51 F HA 0.683 5.210 4.527 0.000 0.000 0.319 51 F C -1.542 174.270 175.800 0.021 0.000 1.166 51 F CA -1.593 56.416 58.000 0.015 0.000 0.899 51 F CB 0.851 39.858 39.000 0.011 0.000 1.332 51 F HN -0.161 nan 8.300 nan 0.000 0.461 52 I N 1.830 122.378 120.570 -0.037 0.000 2.389 52 I HA 0.249 4.419 4.170 0.000 0.000 0.288 52 I C -1.165 174.941 176.117 -0.017 0.000 0.999 52 I CA -0.532 60.675 61.300 -0.155 0.000 1.129 52 I CB 1.483 39.469 38.000 -0.023 0.000 1.288 52 I HN 0.507 nan 8.210 nan 0.000 0.444 53 D N 7.019 127.329 120.400 -0.151 0.000 2.422 53 D HA 0.198 4.838 4.640 0.000 0.000 0.227 53 D C 0.993 177.318 176.300 0.043 0.000 1.190 53 D CA 0.028 54.073 54.000 0.076 0.000 0.905 53 D CB 0.871 41.719 40.800 0.079 0.000 1.034 53 D HN 0.467 nan 8.370 nan 0.000 0.507 54 L N 2.143 123.407 121.223 0.068 0.000 2.042 54 L HA -0.171 4.169 4.340 0.000 0.000 0.210 54 L C 1.722 178.616 176.870 0.040 0.000 1.076 54 L CA 1.200 56.069 54.840 0.049 0.000 0.749 54 L CB -0.369 41.724 42.059 0.056 0.000 0.893 54 L HN 0.382 nan 8.230 nan 0.000 0.432 55 S N -0.885 114.842 115.700 0.046 0.000 2.484 55 S HA 0.382 4.852 4.470 0.000 0.000 0.242 55 S C 0.405 175.027 174.600 0.037 0.000 1.158 55 S CA -0.403 57.819 58.200 0.036 0.000 1.162 55 S CB 0.109 63.330 63.200 0.035 0.000 0.850 55 S HN 0.218 nan 8.310 nan 0.000 0.477 56 G N 1.717 110.539 108.800 0.035 0.000 2.525 56 G HA2 0.595 4.555 3.960 0.000 0.000 0.287 56 G HA3 0.595 4.555 3.960 0.000 0.000 0.287 56 G C -2.917 171.993 174.900 0.016 0.000 1.350 56 G CA -1.979 43.141 45.100 0.033 0.000 1.039 56 G HN 0.334 nan 8.290 nan 0.000 0.513 57 P HA 0.142 nan 4.420 nan 0.000 0.267 57 P C 0.679 177.977 177.300 -0.004 0.000 1.209 57 P CA -0.194 62.909 63.100 0.005 0.000 0.763 57 P CB 1.202 32.906 31.700 0.006 0.000 0.816 58 K N 3.398 123.796 120.400 -0.004 0.000 2.089 58 K HA -0.276 4.044 4.320 0.000 0.000 0.210 58 K C 0.886 177.479 176.600 -0.012 0.000 1.048 58 K CA 2.493 58.775 56.287 -0.008 0.000 0.926 58 K CB -0.223 32.272 32.500 -0.008 0.000 0.714 58 K HN 0.502 nan 8.250 nan 0.000 0.448 59 D N -0.363 120.030 120.400 -0.012 0.000 2.183 59 D HA -0.136 4.504 4.640 0.000 0.000 0.203 59 D C 1.407 177.695 176.300 -0.021 0.000 0.969 59 D CA 1.010 55.001 54.000 -0.014 0.000 0.842 59 D CB -0.174 40.620 40.800 -0.010 0.000 0.957 59 D HN 0.418 nan 8.370 nan 0.000 0.484 60 E N 0.452 120.637 120.200 -0.024 0.000 2.072 60 E HA -0.112 4.238 4.350 0.000 0.000 0.191 60 E C 2.258 178.821 176.600 -0.063 0.000 0.985 60 E CA 0.916 57.290 56.400 -0.042 0.000 0.801 60 E CB 0.024 29.699 29.700 -0.041 0.000 0.750 60 E HN 0.159 nan 8.360 nan 0.000 0.452 61 V N 0.875 120.759 119.914 -0.051 0.000 2.295 61 V HA -0.266 3.854 4.120 0.000 0.000 0.246 61 V C 2.422 178.495 176.094 -0.036 0.000 1.049 61 V CA 1.928 64.197 62.300 -0.051 0.000 1.024 61 V CB -0.581 31.227 31.823 -0.025 0.000 0.648 61 V HN 0.253 nan 8.190 nan 0.000 0.447 62 S N -0.171 115.515 115.700 -0.024 0.000 2.383 62 S HA -0.199 4.271 4.470 0.000 0.000 0.229 62 S C 2.056 176.645 174.600 -0.020 0.000 1.030 62 S CA 1.701 59.892 58.200 -0.016 0.000 1.002 62 S CB -0.310 62.882 63.200 -0.013 0.000 0.829 62 S HN 0.628 nan 8.310 nan 0.000 0.467 63 A N 0.825 123.628 122.820 -0.029 0.000 1.970 63 A HA 0.387 4.707 4.320 0.000 0.000 0.216 63 A C 2.396 179.955 177.584 -0.041 0.000 1.170 63 A CA 1.467 53.486 52.037 -0.030 0.000 0.645 63 A CB -1.134 17.848 19.000 -0.031 0.000 0.816 63 A HN 0.685 nan 8.150 nan 0.000 0.447 64 A N 0.022 122.805 122.820 -0.061 0.000 1.873 64 A HA -0.028 4.292 4.320 0.000 0.000 0.215 64 A C 2.138 179.700 177.584 -0.036 0.000 1.186 64 A CA 1.442 53.433 52.037 -0.076 0.000 0.616 64 A CB -0.619 18.299 19.000 -0.137 0.000 0.823 64 A HN 0.452 nan 8.150 nan 0.000 0.442 65 L N -0.422 120.791 121.223 -0.017 0.000 2.046 65 L HA -0.200 4.140 4.340 0.000 0.000 0.208 65 L C 1.995 178.869 176.870 0.007 0.000 1.077 65 L CA 1.456 56.304 54.840 0.015 0.000 0.747 65 L CB -0.641 41.433 42.059 0.025 0.000 0.896 65 L HN 0.304 nan 8.230 nan 0.000 0.432 66 D N -0.316 120.081 120.400 -0.005 0.000 2.178 66 D HA -0.129 4.511 4.640 0.000 0.000 0.202 66 D C 2.333 178.625 176.300 -0.014 0.000 0.974 66 D CA 0.898 54.893 54.000 -0.008 0.000 0.841 66 D CB -0.074 40.721 40.800 -0.008 0.000 0.953 66 D HN 0.203 nan 8.370 nan 0.000 0.478 67 R N 0.271 120.759 120.500 -0.021 0.000 2.073 67 R HA -0.088 4.253 4.340 0.000 0.000 0.234 67 R C 2.353 178.632 176.300 -0.036 0.000 1.134 67 R CA 1.348 57.428 56.100 -0.034 0.000 0.952 67 R CB -0.191 30.081 30.300 -0.047 0.000 0.850 67 R HN 0.241 nan 8.270 nan 0.000 0.433 68 V N -1.695 118.215 119.914 -0.007 0.000 2.951 68 V HA 0.090 4.210 4.120 0.000 0.000 0.255 68 V C 0.877 176.991 176.094 0.033 0.000 1.088 68 V CA 0.498 62.820 62.300 0.037 0.000 1.109 68 V CB -0.073 31.820 31.823 0.117 0.000 0.724 68 V HN 0.018 nan 8.190 nan 0.000 0.471 69 M N 2.914 122.500 119.600 -0.023 0.000 2.185 69 M HA 0.394 4.874 4.480 0.000 0.000 0.357 69 M C 0.661 176.912 176.300 -0.083 0.000 1.260 69 M CA 0.304 55.529 55.300 -0.125 0.000 1.124 69 M CB 0.795 33.327 32.600 -0.114 0.000 1.600 69 M HN 0.639 nan 8.290 nan 0.000 0.467 70 S N 2.112 117.751 115.700 -0.101 0.000 2.596 70 S HA 0.174 4.644 4.470 0.000 0.000 0.260 70 S C -0.071 174.518 174.600 -0.020 0.000 1.336 70 S CA -0.649 57.535 58.200 -0.026 0.000 0.993 70 S CB 0.535 63.739 63.200 0.008 0.000 0.923 70 S HN 0.604 nan 8.310 nan 0.000 0.567 71 D N 0.855 121.262 120.400 0.012 0.000 2.378 71 D HA 0.122 4.763 4.640 0.000 0.000 0.238 71 D C 0.276 176.596 176.300 0.033 0.000 1.180 71 D CA 0.036 54.048 54.000 0.019 0.000 0.895 71 D CB 0.166 40.984 40.800 0.030 0.000 1.192 71 D HN 0.753 nan 8.370 nan 0.000 0.438 72 E N 0.330 120.550 120.200 0.033 0.000 2.415 72 E HA 0.104 4.454 4.350 0.000 0.000 0.263 72 E C -0.401 176.255 176.600 0.093 0.000 0.995 72 E CA -0.116 56.314 56.400 0.050 0.000 0.915 72 E CB 0.403 30.121 29.700 0.030 0.000 0.951 72 E HN 0.265 nan 8.360 nan 0.000 0.449 73 I N 4.736 125.400 120.570 0.156 0.000 2.315 73 I HA 0.156 4.326 4.170 0.000 0.000 0.291 73 I C -0.665 175.600 176.117 0.247 0.000 1.006 73 I CA -0.642 60.785 61.300 0.212 0.000 1.265 73 I CB 1.467 39.651 38.000 0.307 0.000 1.387 73 I HN 0.229 nan 8.210 nan 0.000 0.475 74 V N 7.629 127.652 119.914 0.183 0.000 2.384 74 V HA 0.391 4.511 4.120 0.000 0.000 0.287 74 V C 0.054 176.251 176.094 0.172 0.000 1.020 74 V CA -0.625 61.777 62.300 0.171 0.000 0.850 74 V CB 1.648 33.531 31.823 0.100 0.000 0.987 74 V HN 0.471 nan 8.190 nan 0.000 0.436 75 L N 4.380 125.732 121.223 0.215 0.000 2.292 75 L HA 0.474 4.814 4.340 0.000 0.000 0.284 75 L C 0.278 177.214 176.870 0.110 0.000 1.065 75 L CA -0.664 54.271 54.840 0.158 0.000 0.806 75 L CB 1.045 43.215 42.059 0.184 0.000 1.175 75 L HN 0.579 nan 8.230 nan 0.000 0.431 76 D N 2.168 122.614 120.400 0.076 0.000 2.352 76 D HA 0.002 4.642 4.640 0.000 0.000 0.238 76 D C 0.330 176.662 176.300 0.054 0.000 1.286 76 D CA -0.168 53.867 54.000 0.057 0.000 0.923 76 D CB 0.565 41.391 40.800 0.044 0.000 1.146 76 D HN 0.484 nan 8.370 nan 0.000 0.471 77 E N -0.506 119.720 120.200 0.043 0.000 2.383 77 E HA 0.245 4.595 4.350 0.000 0.000 0.264 77 E C 0.816 177.434 176.600 0.030 0.000 1.050 77 E CA 0.086 56.508 56.400 0.037 0.000 0.896 77 E CB 0.893 30.611 29.700 0.031 0.000 0.982 77 E HN 0.639 nan 8.360 nan 0.000 0.424 78 G N 2.665 111.480 108.800 0.025 0.000 2.253 78 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 78 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 78 G C 0.054 174.962 174.900 0.012 0.000 0.998 78 G CA 0.428 45.539 45.100 0.019 0.000 0.621 78 G HN 0.590 nan 8.290 nan 0.000 0.524 79 E N 0.837 121.045 120.200 0.013 0.000 2.301 79 E HA 0.609 4.959 4.350 0.000 0.000 0.275 79 E C 0.338 176.900 176.600 -0.063 0.000 1.030 79 E CA 0.107 56.503 56.400 -0.007 0.000 0.852 79 E CB 1.438 31.147 29.700 0.015 0.000 1.060 79 E HN 0.623 nan 8.360 nan 0.000 0.401 80 A N 2.790 125.507 122.820 -0.172 0.000 2.325 80 A HA 0.451 4.771 4.320 0.000 0.000 0.333 80 A C -1.179 176.115 177.584 -0.484 0.000 1.155 80 A CA -0.550 51.261 52.037 -0.378 0.000 0.814 80 A CB 0.506 19.111 19.000 -0.658 0.000 1.206 80 A HN 0.615 nan 8.150 nan 0.000 0.482 81 F N 1.943 121.514 119.950 -0.632 0.000 2.411 81 F HA 0.543 5.070 4.527 0.000 0.000 0.355 81 F C -0.940 174.486 175.800 -0.623 0.000 1.117 81 F CA -0.228 57.382 58.000 -0.650 0.000 1.139 81 F CB 0.528 38.916 39.000 -1.020 0.000 1.120 81 F HN 0.520 nan 8.300 nan 0.000 0.493 82 Y N 7.175 127.144 120.300 -0.551 0.000 2.425 82 Y HA 0.342 4.893 4.550 0.000 0.000 0.347 82 Y C -0.349 175.304 175.900 -0.413 0.000 0.976 82 Y CA -0.674 57.178 58.100 -0.413 0.000 1.190 82 Y CB 0.788 39.032 38.460 -0.359 0.000 1.136 82 Y HN 0.455 nan 8.280 nan 0.000 0.517 83 L N 5.773 126.949 121.223 -0.078 0.000 2.259 83 L HA 0.307 4.647 4.340 0.000 0.000 0.288 83 L C -0.329 176.451 176.870 -0.150 0.000 1.051 83 L CA -0.199 54.663 54.840 0.037 0.000 0.824 83 L CB -0.326 41.795 42.059 0.104 0.000 1.206 83 L HN 0.552 nan 8.230 nan 0.000 0.429 84 H N 5.130 124.213 119.070 0.021 0.000 2.562 84 H HA 0.279 4.835 4.556 0.000 0.000 0.352 84 H C -2.186 173.102 175.328 -0.067 0.000 1.125 84 H CA -1.761 54.275 56.048 -0.020 0.000 1.379 84 H CB 0.824 30.575 29.762 -0.019 0.000 1.464 84 H HN 0.417 nan 8.280 nan 0.000 0.563 85 P HA -0.048 nan 4.420 nan 0.000 0.262 85 P C 0.859 178.110 177.300 -0.082 0.000 1.182 85 P CA 1.294 64.345 63.100 -0.081 0.000 0.761 85 P CB 0.283 31.964 31.700 -0.031 0.000 0.795 86 G N 1.354 110.006 108.800 -0.248 0.000 2.157 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 86 G C -0.051 174.856 174.900 0.012 0.000 0.979 86 G CA -0.305 44.737 45.100 -0.097 0.000 0.650 86 G HN 0.516 nan 8.290 nan 0.000 0.529 87 E N -0.399 119.761 120.200 -0.067 0.000 2.179 87 E HA 0.611 4.961 4.350 0.000 0.000 0.275 87 E C -0.424 176.303 176.600 0.212 0.000 0.945 87 E CA -0.904 55.578 56.400 0.136 0.000 0.792 87 E CB 2.262 32.075 29.700 0.189 0.000 1.125 87 E HN 0.253 nan 8.360 nan 0.000 0.397 88 L N 2.040 123.467 121.223 0.341 0.000 2.295 88 L HA 0.621 4.961 4.340 0.000 0.000 0.285 88 L C -0.885 176.285 176.870 0.500 0.000 1.035 88 L CA -0.232 54.847 54.840 0.397 0.000 0.806 88 L CB 1.189 43.369 42.059 0.202 0.000 1.214 88 L HN 0.602 nan 8.230 nan 0.000 0.426 89 A N 5.367 128.475 122.820 0.481 0.000 2.498 89 A HA 0.768 5.088 4.320 0.000 0.000 0.298 89 A C -1.471 176.263 177.584 0.249 0.000 1.075 89 A CA -0.697 51.600 52.037 0.434 0.000 0.714 89 A CB 1.200 20.438 19.000 0.398 0.000 1.299 89 A HN 0.665 nan 8.150 nan 0.000 0.407 90 L N 0.955 122.241 121.223 0.105 0.000 2.325 90 L HA 0.774 5.114 4.340 0.000 0.000 0.279 90 L C 0.522 177.271 176.870 -0.201 0.000 1.054 90 L CA -0.319 54.477 54.840 -0.073 0.000 0.804 90 L CB 1.581 43.591 42.059 -0.081 0.000 1.200 90 L HN 0.936 nan 8.230 nan 0.000 0.436 91 A N 2.530 125.103 122.820 -0.411 0.000 2.524 91 A HA 0.880 5.200 4.320 0.000 0.000 0.289 91 A C -1.497 175.796 177.584 -0.485 0.000 1.248 91 A CA -0.556 51.126 52.037 -0.591 0.000 0.712 91 A CB 2.114 20.745 19.000 -0.614 0.000 1.312 91 A HN 0.398 nan 8.150 nan 0.000 0.441 92 V N 0.077 119.714 119.914 -0.463 0.000 2.971 92 V HA 0.667 4.787 4.120 0.000 0.000 0.309 92 V C 0.089 176.056 176.094 -0.211 0.000 1.130 92 V CA 0.190 62.317 62.300 -0.288 0.000 0.964 92 V CB 2.339 34.026 31.823 -0.227 0.000 1.029 92 V HN 1.510 nan 8.190 nan 0.000 0.427 93 T N 3.251 117.726 114.554 -0.130 0.000 2.918 93 T HA 0.223 4.573 4.350 0.000 0.000 0.302 93 T C 0.975 175.647 174.700 -0.046 0.000 1.045 93 T CA 0.067 62.127 62.100 -0.066 0.000 1.114 93 T CB 1.073 69.922 68.868 -0.031 0.000 0.965 93 T HN 0.692 nan 8.240 nan 0.000 0.540 94 L N 0.650 121.860 121.223 -0.021 0.000 2.046 94 L HA 0.134 4.475 4.340 0.000 0.000 0.208 94 L C 0.804 177.678 176.870 0.007 0.000 1.077 94 L CA 1.677 56.513 54.840 -0.007 0.000 0.747 94 L CB -1.168 40.896 42.059 0.008 0.000 0.896 94 L HN 0.769 nan 8.230 nan 0.000 0.432 95 E N -0.181 120.031 120.200 0.020 0.000 2.354 95 E HA 0.234 4.584 4.350 0.000 0.000 0.269 95 E C -0.130 176.500 176.600 0.050 0.000 1.036 95 E CA 0.094 56.516 56.400 0.037 0.000 0.876 95 E CB 0.828 30.559 29.700 0.051 0.000 1.009 95 E HN 0.160 nan 8.360 nan 0.000 0.416 96 S N 1.735 117.465 115.700 0.051 0.000 2.525 96 S HA 0.476 4.946 4.470 0.000 0.000 0.278 96 S C -0.723 173.934 174.600 0.095 0.000 1.234 96 S CA -0.748 57.493 58.200 0.069 0.000 1.058 96 S CB 0.459 63.674 63.200 0.025 0.000 0.983 96 S HN 0.264 nan 8.310 nan 0.000 0.495 97 V N 4.247 124.260 119.914 0.164 0.000 2.604 97 V HA 0.541 4.661 4.120 0.000 0.000 0.305 97 V C -0.186 176.015 176.094 0.178 0.000 1.043 97 V CA -0.687 61.730 62.300 0.196 0.000 0.888 97 V CB 2.061 34.049 31.823 0.274 0.000 0.995 97 V HN 0.924 nan 8.190 nan 0.000 0.429 98 T N 6.041 120.661 114.554 0.109 0.000 2.809 98 T HA 0.630 4.980 4.350 0.000 0.000 0.284 98 T C -0.540 174.218 174.700 0.096 0.000 0.992 98 T CA -0.317 61.820 62.100 0.062 0.000 0.957 98 T CB 0.848 69.715 68.868 -0.002 0.000 0.942 98 T HN 0.353 nan 8.240 nan 0.000 0.439 99 L N 5.641 126.946 121.223 0.136 0.000 2.325 99 L HA 0.559 4.899 4.340 0.000 0.000 0.278 99 L C -1.921 175.014 176.870 0.108 0.000 1.023 99 L CA -2.403 52.511 54.840 0.124 0.000 0.811 99 L CB 1.799 43.946 42.059 0.148 0.000 1.249 99 L HN 0.353 nan 8.230 nan 0.000 0.431 100 P HA 0.110 nan 4.420 nan 0.000 0.277 100 P C 0.082 177.449 177.300 0.112 0.000 1.271 100 P CA -0.414 62.752 63.100 0.111 0.000 0.795 100 P CB 1.017 32.802 31.700 0.142 0.000 1.101 101 A N 0.526 123.401 122.820 0.091 0.000 2.121 101 A HA -0.122 4.198 4.320 0.000 0.000 0.218 101 A C 1.174 178.813 177.584 0.092 0.000 1.154 101 A CA 1.601 53.688 52.037 0.083 0.000 0.679 101 A CB -1.135 17.902 19.000 0.061 0.000 0.795 101 A HN 0.654 nan 8.150 nan 0.000 0.458 102 D N -1.603 118.872 120.400 0.126 0.000 2.463 102 D HA 0.348 4.988 4.640 0.000 0.000 0.224 102 D C -0.251 176.150 176.300 0.169 0.000 1.174 102 D CA -0.194 53.894 54.000 0.145 0.000 0.829 102 D CB -0.003 40.893 40.800 0.161 0.000 0.993 102 D HN 0.209 nan 8.370 nan 0.000 0.497 103 L N 0.331 121.630 121.223 0.126 0.000 2.422 103 L HA 0.540 4.880 4.340 0.000 0.000 0.264 103 L C -1.481 175.394 176.870 0.009 0.000 0.984 103 L CA -1.137 53.736 54.840 0.056 0.000 0.819 103 L CB 2.383 44.459 42.059 0.028 0.000 1.330 103 L HN -0.110 nan 8.230 nan 0.000 0.410 104 V N 3.510 123.395 119.914 -0.047 0.000 2.715 104 V HA 0.967 5.087 4.120 0.000 0.000 0.310 104 V C -0.021 175.871 176.094 -0.337 0.000 1.054 104 V CA 0.164 62.324 62.300 -0.233 0.000 0.928 104 V CB 1.801 33.437 31.823 -0.312 0.000 1.007 104 V HN 0.875 nan 8.190 nan 0.000 0.437 105 G N 4.078 112.542 108.800 -0.561 0.000 2.473 105 G HA2 0.680 4.640 3.960 0.000 0.000 0.321 105 G HA3 0.680 4.640 3.960 0.000 0.000 0.321 105 G C -2.061 172.219 174.900 -1.033 0.000 1.200 105 G CA -0.674 44.059 45.100 -0.611 0.000 0.963 105 G HN 0.749 nan 8.290 nan 0.000 0.483 106 W N 0.678 121.704 121.300 -0.457 0.000 2.968 106 W HA 0.458 5.118 4.660 0.000 0.000 0.337 106 W C -0.715 175.601 176.519 -0.338 0.000 1.060 106 W CA -0.805 56.274 57.345 -0.444 0.000 1.240 106 W CB 2.108 31.345 29.460 -0.371 0.000 1.370 106 W HN 0.456 nan 8.180 nan 0.000 0.459 107 L N 5.229 126.421 121.223 -0.052 0.000 2.276 107 L HA 0.522 4.863 4.340 0.000 0.000 0.286 107 L C -0.496 176.474 176.870 0.166 0.000 1.061 107 L CA 0.511 55.350 54.840 -0.001 0.000 0.807 107 L CB 0.185 42.207 42.059 -0.061 0.000 1.177 107 L HN 0.307 nan 8.230 nan 0.000 0.429 108 D N 3.216 123.695 120.400 0.132 0.000 2.423 108 D HA 0.564 5.204 4.640 0.000 0.000 0.235 108 D C -0.067 176.311 176.300 0.129 0.000 1.011 108 D CA -0.320 53.777 54.000 0.163 0.000 0.963 108 D CB 1.748 42.602 40.800 0.091 0.000 1.349 108 D HN 0.691 nan 8.370 nan 0.000 0.508 109 G N -0.343 108.523 108.800 0.110 0.000 2.531 109 G HA2 0.521 4.481 3.960 0.000 0.000 0.281 109 G HA3 0.521 4.481 3.960 0.000 0.000 0.281 109 G C -0.397 174.530 174.900 0.046 0.000 1.382 109 G CA -0.612 44.534 45.100 0.076 0.000 1.045 109 G HN 0.240 nan 8.290 nan 0.000 0.533 110 R N -0.444 120.076 120.500 0.033 0.000 2.445 110 R HA 0.362 4.702 4.340 0.000 0.000 0.308 110 R C 1.040 177.344 176.300 0.007 0.000 0.961 110 R CA -0.425 55.687 56.100 0.019 0.000 0.862 110 R CB 1.835 32.146 30.300 0.018 0.000 1.144 110 R HN 0.518 nan 8.270 nan 0.000 0.447 111 S N 1.187 116.889 115.700 0.003 0.000 2.387 111 S HA -0.181 4.289 4.470 0.000 0.000 0.230 111 S C 1.537 176.133 174.600 -0.006 0.000 1.035 111 S CA 1.999 60.197 58.200 -0.003 0.000 1.014 111 S CB 0.036 63.234 63.200 -0.004 0.000 0.836 111 S HN 0.657 nan 8.310 nan 0.000 0.466 112 S N 0.916 116.613 115.700 -0.005 0.000 2.400 112 S HA 0.021 4.491 4.470 0.000 0.000 0.232 112 S C 1.657 176.248 174.600 -0.016 0.000 1.025 112 S CA 1.246 59.441 58.200 -0.009 0.000 0.993 112 S CB -0.300 62.896 63.200 -0.007 0.000 0.808 112 S HN 0.478 nan 8.310 nan 0.000 0.478 113 L N 0.454 121.667 121.223 -0.016 0.000 2.168 113 L HA 0.109 4.450 4.340 0.000 0.000 0.203 113 L C 2.755 179.608 176.870 -0.028 0.000 1.078 113 L CA 0.813 55.635 54.840 -0.029 0.000 0.780 113 L CB -0.700 41.342 42.059 -0.029 0.000 0.939 113 L HN 0.272 nan 8.230 nan 0.000 0.451 114 A N 0.670 123.479 122.820 -0.017 0.000 1.940 114 A HA -0.219 4.101 4.320 0.000 0.000 0.219 114 A C 2.290 179.864 177.584 -0.017 0.000 1.176 114 A CA 1.563 53.590 52.037 -0.016 0.000 0.631 114 A CB -0.520 18.472 19.000 -0.014 0.000 0.814 114 A HN 0.344 nan 8.150 nan 0.000 0.446 115 R N -0.781 119.710 120.500 -0.016 0.000 2.316 115 R HA 0.133 4.473 4.340 0.000 0.000 0.202 115 R C 0.876 177.164 176.300 -0.019 0.000 1.029 115 R CA 0.595 56.686 56.100 -0.016 0.000 1.018 115 R CB -0.235 30.057 30.300 -0.013 0.000 0.888 115 R HN 0.503 nan 8.270 nan 0.000 0.471 116 L N -1.219 119.988 121.223 -0.026 0.000 2.693 116 L HA 0.293 4.633 4.340 0.000 0.000 0.235 116 L C 1.071 177.918 176.870 -0.039 0.000 1.127 116 L CA 0.187 55.007 54.840 -0.033 0.000 0.914 116 L CB 0.754 42.788 42.059 -0.042 0.000 1.193 116 L HN 0.364 nan 8.230 nan 0.000 0.502 117 G N 0.830 109.612 108.800 -0.030 0.000 2.176 117 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 117 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 117 G C -0.088 174.794 174.900 -0.029 0.000 0.986 117 G CA -0.172 44.912 45.100 -0.026 0.000 0.643 117 G HN 0.143 nan 8.290 nan 0.000 0.522 118 L N 2.270 123.467 121.223 -0.043 0.000 2.369 118 L HA 0.712 5.052 4.340 0.000 0.000 0.279 118 L C 0.721 177.597 176.870 0.009 0.000 1.108 118 L CA -0.075 54.737 54.840 -0.046 0.000 0.852 118 L CB 0.308 42.304 42.059 -0.106 0.000 1.169 118 L HN 0.243 nan 8.230 nan 0.000 0.452 119 M N 5.694 125.334 119.600 0.068 0.000 2.188 119 M HA 0.224 4.704 4.480 0.000 0.000 0.357 119 M C 0.979 177.383 176.300 0.174 0.000 1.204 119 M CA -0.526 54.811 55.300 0.062 0.000 1.095 119 M CB 1.500 34.141 32.600 0.068 0.000 1.604 119 M HN 0.581 nan 8.290 nan 0.000 0.464 120 V N -0.532 119.454 119.914 0.121 0.000 3.650 120 V HA 0.196 4.316 4.120 0.000 0.000 0.271 120 V C -0.040 176.138 176.094 0.139 0.000 1.281 120 V CA 0.654 63.112 62.300 0.263 0.000 1.120 120 V CB -1.344 30.634 31.823 0.259 0.000 0.856 120 V HN 1.039 nan 8.190 nan 0.000 0.443 121 H N -2.971 116.139 119.070 0.067 0.000 2.960 121 H HA 0.760 5.316 4.556 0.000 0.000 0.323 121 H C -1.332 174.003 175.328 0.011 0.000 1.326 121 H CA -0.842 55.212 56.048 0.010 0.000 1.124 121 H CB 1.831 31.592 29.762 -0.003 0.000 1.853 121 H HN -0.190 nan 8.280 nan 0.000 0.536 122 V N 2.421 122.423 119.914 0.146 0.000 2.572 122 V HA 0.203 4.324 4.120 0.000 0.000 0.274 122 V C 0.532 176.706 176.094 0.132 0.000 1.075 122 V CA 0.434 62.765 62.300 0.051 0.000 1.237 122 V CB -0.340 31.486 31.823 0.006 0.000 1.517 122 V HN 1.352 nan 8.190 nan 0.000 0.616 123 T N -1.552 113.177 114.554 0.291 0.000 6.386 123 T HA -0.215 4.135 4.350 0.000 0.000 0.278 123 T C 0.142 174.922 174.700 0.134 0.000 2.163 123 T CA 1.158 63.371 62.100 0.188 0.000 3.541 123 T CB -1.803 67.104 68.868 0.065 0.000 1.383 123 T HN 1.734 nan 8.240 nan 0.000 1.186 124 A N 1.354 124.244 122.820 0.117 0.000 2.328 124 A HA 0.767 5.087 4.320 0.000 0.000 0.318 124 A C 0.264 177.802 177.584 -0.076 0.000 1.347 124 A CA -0.082 51.973 52.037 0.030 0.000 0.842 124 A CB 0.302 19.296 19.000 -0.011 0.000 1.148 124 A HN 1.201 nan 8.150 nan 0.000 0.499 125 H N 0.228 119.106 119.070 -0.320 0.000 2.885 125 H HA 0.421 4.977 4.556 0.000 0.000 0.254 125 H C 0.277 175.459 175.328 -0.244 0.000 1.185 125 H CA -0.454 55.341 56.048 -0.422 0.000 1.029 125 H CB 0.187 29.458 29.762 -0.818 0.000 1.743 125 H HN 0.488 nan 8.280 nan 0.000 0.632 126 R N 1.821 122.033 120.500 -0.479 0.000 2.297 126 R HA 0.290 4.630 4.340 0.000 0.000 0.308 126 R C -0.912 174.951 176.300 -0.729 0.000 1.029 126 R CA -0.778 54.841 56.100 -0.802 0.000 0.929 126 R CB 0.681 30.561 30.300 -0.699 0.000 1.046 126 R HN 0.232 nan 8.270 nan 0.000 0.461 127 I N 4.326 124.406 120.570 -0.817 0.000 2.328 127 I HA 0.208 4.378 4.170 0.000 0.000 0.287 127 I C 0.041 175.831 176.117 -0.544 0.000 1.012 127 I CA -0.652 60.210 61.300 -0.729 0.000 1.195 127 I CB 1.078 38.714 38.000 -0.605 0.000 1.350 127 I HN 0.540 nan 8.210 nan 0.000 0.464 128 D N 8.353 128.496 120.400 -0.430 0.000 2.372 128 D HA 0.189 4.829 4.640 0.000 0.000 0.243 128 D C -2.140 174.148 176.300 -0.020 0.000 1.121 128 D CA -0.810 53.067 54.000 -0.204 0.000 0.898 128 D CB 1.066 41.807 40.800 -0.099 0.000 1.202 128 D HN 0.248 nan 8.370 nan 0.000 0.428 129 P HA 0.010 nan 4.420 nan 0.000 0.265 129 P C 0.786 178.177 177.300 0.151 0.000 1.193 129 P CA 0.299 63.445 63.100 0.076 0.000 0.765 129 P CB 0.583 32.320 31.700 0.062 0.000 0.823 130 G N 1.657 110.547 108.800 0.150 0.000 2.179 130 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 130 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 130 G C 0.038 175.059 174.900 0.201 0.000 0.977 130 G CA -0.196 44.999 45.100 0.159 0.000 0.641 130 G HN 0.653 nan 8.290 nan 0.000 0.533 131 W N 1.359 122.677 121.300 0.030 0.000 2.193 131 W HA 0.574 5.234 4.660 0.000 0.000 0.338 131 W C -0.200 176.321 176.519 0.004 0.000 1.310 131 W CA 0.752 58.077 57.345 -0.033 0.000 1.243 131 W CB 1.133 30.486 29.460 -0.179 0.000 1.165 131 W HN 0.334 nan 8.180 nan 0.000 0.566 132 S N 3.839 118.916 115.700 -1.038 0.000 2.677 132 S HA 0.724 5.194 4.470 0.000 0.000 0.283 132 S C -0.440 173.504 174.600 -1.093 0.000 1.159 132 S CA 0.323 58.062 58.200 -0.769 0.000 1.001 132 S CB 0.743 63.733 63.200 -0.351 0.000 1.032 132 S HN 1.103 nan 8.310 nan 0.000 0.487 133 G N 2.128 110.569 108.800 -0.597 0.000 2.352 133 G HA2 0.213 4.173 3.960 0.000 0.000 0.302 133 G HA3 0.213 4.173 3.960 0.000 0.000 0.302 133 G C -0.733 174.297 174.900 0.215 0.000 1.370 133 G CA -0.466 44.493 45.100 -0.234 0.000 0.918 133 G HN 0.920 nan 8.290 nan 0.000 0.610 134 C N -0.254 119.143 119.300 0.163 0.000 2.689 134 C HA 0.518 4.978 4.460 0.000 0.000 0.409 134 C C 1.051 176.189 174.990 0.247 0.000 1.293 134 C CA 0.062 59.179 59.018 0.165 0.000 2.136 134 C CB -0.582 27.192 27.740 0.056 0.000 2.719 134 C HN 0.510 nan 8.230 nan 0.000 0.644 135 I N 2.238 122.856 120.570 0.080 0.000 2.321 135 I HA 0.248 4.418 4.170 0.000 0.000 0.291 135 I C -0.022 176.012 176.117 -0.139 0.000 0.998 135 I CA -0.058 61.198 61.300 -0.074 0.000 1.227 135 I CB 0.952 38.856 38.000 -0.159 0.000 1.368 135 I HN 0.349 nan 8.210 nan 0.000 0.466 136 V N 7.682 127.484 119.914 -0.187 0.000 2.583 136 V HA 0.244 4.364 4.120 0.000 0.000 0.287 136 V C 0.197 176.130 176.094 -0.268 0.000 1.051 136 V CA -0.260 61.904 62.300 -0.226 0.000 1.010 136 V CB 1.142 32.833 31.823 -0.221 0.000 0.988 136 V HN 0.442 nan 8.190 nan 0.000 0.478 137 L N 4.944 125.961 121.223 -0.343 0.000 2.329 137 L HA 0.558 4.898 4.340 0.000 0.000 0.279 137 L C -0.370 176.242 176.870 -0.430 0.000 1.014 137 L CA -0.593 53.991 54.840 -0.428 0.000 0.814 137 L CB 1.650 43.277 42.059 -0.720 0.000 1.257 137 L HN 0.608 nan 8.230 nan 0.000 0.424 138 D N 4.055 124.312 120.400 -0.238 0.000 2.473 138 D HA 0.281 4.922 4.640 0.000 0.000 0.226 138 D C -0.519 175.800 176.300 0.032 0.000 1.089 138 D CA -0.144 53.809 54.000 -0.078 0.000 0.883 138 D CB 0.885 41.701 40.800 0.026 0.000 1.029 138 D HN 0.215 nan 8.370 nan 0.000 0.517 139 F N 1.653 121.667 119.950 0.106 0.000 2.412 139 F HA 0.238 4.765 4.527 0.000 0.000 0.348 139 F C 0.032 175.952 175.800 0.200 0.000 1.102 139 F CA -0.776 57.293 58.000 0.114 0.000 1.196 139 F CB 0.922 39.975 39.000 0.088 0.000 1.144 139 F HN 0.290 nan 8.300 nan 0.000 0.541 140 Y N 3.593 124.040 120.300 0.246 0.000 2.421 140 Y HA 0.296 4.846 4.550 0.000 0.000 0.339 140 Y C -0.929 175.021 175.900 0.084 0.000 0.996 140 Y CA -1.393 56.790 58.100 0.139 0.000 1.046 140 Y CB 1.227 39.730 38.460 0.073 0.000 1.226 140 Y HN 0.492 nan 8.280 nan 0.000 0.445 141 N N 2.733 121.121 118.700 -0.519 0.000 2.500 141 N HA 0.109 4.849 4.740 0.000 0.000 0.236 141 N C -0.027 175.166 175.510 -0.527 0.000 1.022 141 N CA 0.253 53.076 53.050 -0.377 0.000 0.935 141 N CB 1.027 39.371 38.487 -0.239 0.000 1.147 141 N HN 0.651 nan 8.380 nan 0.000 0.512 142 S N 0.911 116.485 115.700 -0.210 0.000 2.575 142 S HA 0.238 4.708 4.470 0.000 0.000 0.215 142 S C 1.021 175.605 174.600 -0.028 0.000 0.966 142 S CA -0.297 57.887 58.200 -0.027 0.000 0.911 142 S CB -0.023 63.273 63.200 0.160 0.000 0.780 142 S HN 0.433 nan 8.310 nan 0.000 0.514 143 G N 1.177 109.938 108.800 -0.064 0.000 2.510 143 G HA2 0.449 4.409 3.960 0.000 0.000 0.280 143 G HA3 0.449 4.409 3.960 0.000 0.000 0.280 143 G C 0.436 175.313 174.900 -0.039 0.000 1.386 143 G CA -0.675 44.401 45.100 -0.041 0.000 1.047 143 G HN 0.127 nan 8.290 nan 0.000 0.527 144 K N -1.264 119.119 120.400 -0.028 0.000 2.354 144 K HA 0.292 4.612 4.320 0.000 0.000 0.194 144 K C 0.160 176.749 176.600 -0.018 0.000 1.038 144 K CA 0.088 56.364 56.287 -0.018 0.000 1.052 144 K CB 0.236 32.729 32.500 -0.011 0.000 0.861 144 K HN 0.167 nan 8.250 nan 0.000 0.535 145 L N 1.543 122.747 121.223 -0.030 0.000 2.362 145 L HA 0.370 4.710 4.340 0.000 0.000 0.271 145 L C -2.526 174.309 176.870 -0.059 0.000 1.002 145 L CA -2.220 52.601 54.840 -0.032 0.000 0.818 145 L CB 1.878 43.919 42.059 -0.031 0.000 1.298 145 L HN -0.197 nan 8.230 nan 0.000 0.420 146 P HA 0.112 nan 4.420 nan 0.000 0.266 146 P C -1.227 176.001 177.300 -0.120 0.000 1.195 146 P CA 0.164 63.150 63.100 -0.190 0.000 0.768 146 P CB 0.317 31.822 31.700 -0.326 0.000 0.838 147 L N 1.833 122.977 121.223 -0.133 0.000 2.325 147 L HA 0.589 4.929 4.340 0.000 0.000 0.281 147 L C 0.357 177.162 176.870 -0.109 0.000 1.004 147 L CA -1.113 53.665 54.840 -0.103 0.000 0.823 147 L CB 1.715 43.696 42.059 -0.129 0.000 1.236 147 L HN 0.305 nan 8.230 nan 0.000 0.415 148 A N 5.792 128.556 122.820 -0.095 0.000 2.350 148 A HA 0.604 4.924 4.320 0.000 0.000 0.293 148 A C -0.309 177.152 177.584 -0.205 0.000 1.231 148 A CA -0.226 51.667 52.037 -0.241 0.000 0.883 148 A CB -0.093 18.804 19.000 -0.171 0.000 1.133 148 A HN 0.673 nan 8.150 nan 0.000 0.533 149 L N 3.543 124.638 121.223 -0.213 0.000 2.307 149 L HA 0.547 4.887 4.340 0.000 0.000 0.284 149 L C 0.389 177.218 176.870 -0.069 0.000 1.023 149 L CA -0.363 54.411 54.840 -0.109 0.000 0.810 149 L CB 1.402 43.422 42.059 -0.066 0.000 1.231 149 L HN 0.716 nan 8.230 nan 0.000 0.423 150 R N 3.011 123.506 120.500 -0.007 0.000 2.562 150 R HA 0.457 4.797 4.340 0.000 0.000 0.298 150 R C -2.553 173.810 176.300 0.105 0.000 0.961 150 R CA -1.999 54.118 56.100 0.029 0.000 0.881 150 R CB 1.793 32.090 30.300 -0.005 0.000 1.159 150 R HN 0.278 nan 8.270 nan 0.000 0.450 151 P HA -0.041 nan 4.420 nan 0.000 0.264 151 P C 0.639 177.986 177.300 0.078 0.000 1.183 151 P CA 1.055 64.237 63.100 0.136 0.000 0.763 151 P CB 0.650 32.429 31.700 0.132 0.000 0.807 152 G N 1.909 110.748 108.800 0.065 0.000 2.258 152 G HA2 -0.252 3.708 3.960 0.000 0.000 0.233 152 G HA3 -0.252 3.708 3.960 0.000 0.000 0.233 152 G C 0.260 175.187 174.900 0.043 0.000 1.006 152 G CA 0.238 45.366 45.100 0.046 0.000 0.620 152 G HN 0.669 nan 8.290 nan 0.000 0.511 153 M N 0.925 120.554 119.600 0.049 0.000 2.250 153 M HA 0.628 5.108 4.480 0.000 0.000 0.325 153 M C 0.456 176.782 176.300 0.044 0.000 1.084 153 M CA -0.056 55.266 55.300 0.038 0.000 1.161 153 M CB 0.422 33.039 32.600 0.029 0.000 1.481 153 M HN 0.043 nan 8.290 nan 0.000 0.449 154 L N 2.740 123.983 121.223 0.034 0.000 2.418 154 L HA 0.141 4.481 4.340 0.000 0.000 0.274 154 L C 0.587 177.483 176.870 0.044 0.000 1.135 154 L CA -0.079 54.783 54.840 0.038 0.000 0.870 154 L CB 0.693 42.769 42.059 0.029 0.000 1.154 154 L HN 0.838 nan 8.230 nan 0.000 0.462 155 I N 1.218 121.827 120.570 0.065 0.000 4.471 155 I HA 0.411 4.581 4.170 0.000 0.000 0.326 155 I C 0.743 176.918 176.117 0.097 0.000 1.300 155 I CA 0.339 61.697 61.300 0.096 0.000 1.237 155 I CB 0.829 38.931 38.000 0.170 0.000 1.195 155 I HN 0.615 nan 8.210 nan 0.000 0.427 156 G N 0.011 108.854 108.800 0.072 0.000 2.494 156 G HA2 0.725 4.685 3.960 0.000 0.000 0.308 156 G HA3 0.725 4.685 3.960 0.000 0.000 0.308 156 G C -1.904 173.019 174.900 0.039 0.000 1.263 156 G CA -0.053 45.085 45.100 0.063 0.000 0.840 156 G HN 0.323 nan 8.290 nan 0.000 0.479 157 A N -0.769 122.067 122.820 0.026 0.000 2.486 157 A HA 0.802 5.122 4.320 0.000 0.000 0.300 157 A C -1.284 176.272 177.584 -0.047 0.000 1.048 157 A CA -0.480 51.558 52.037 0.000 0.000 0.696 157 A CB 1.380 20.383 19.000 0.005 0.000 1.278 157 A HN 0.827 nan 8.150 nan 0.000 0.405 158 L N 2.042 123.200 121.223 -0.108 0.000 2.329 158 L HA 0.675 5.015 4.340 0.000 0.000 0.279 158 L C 0.493 177.095 176.870 -0.445 0.000 1.014 158 L CA -0.497 54.159 54.840 -0.307 0.000 0.814 158 L CB 2.106 43.935 42.059 -0.382 0.000 1.257 158 L HN 0.898 nan 8.230 nan 0.000 0.424 159 S N 1.292 116.688 115.700 -0.506 0.000 2.677 159 S HA 0.819 5.289 4.470 0.000 0.000 0.304 159 S C -0.944 173.235 174.600 -0.701 0.000 1.108 159 S CA -0.702 57.232 58.200 -0.443 0.000 0.944 159 S CB 1.850 64.982 63.200 -0.112 0.000 1.127 159 S HN 0.291 nan 8.310 nan 0.000 0.511 160 F N -0.102 119.849 119.950 0.002 0.000 2.569 160 F HA 0.586 5.113 4.527 0.000 0.000 0.312 160 F C -0.003 175.755 175.800 -0.069 0.000 1.109 160 F CA -0.536 57.414 58.000 -0.084 0.000 0.919 160 F CB 2.235 41.099 39.000 -0.227 0.000 1.211 160 F HN 0.741 nan 8.300 nan 0.000 0.446 161 E N 4.129 124.413 120.200 0.139 0.000 2.216 161 E HA 0.434 4.784 4.350 0.000 0.000 0.260 161 E C -2.765 173.857 176.600 0.037 0.000 0.880 161 E CA -2.601 53.863 56.400 0.106 0.000 0.765 161 E CB 2.051 31.907 29.700 0.260 0.000 1.174 161 E HN 0.160 nan 8.360 nan 0.000 0.417 162 P HA -0.015 nan 4.420 nan 0.000 0.265 162 P C -0.606 176.744 177.300 0.083 0.000 1.193 162 P CA 0.320 63.449 63.100 0.049 0.000 0.765 162 P CB 0.493 32.249 31.700 0.093 0.000 0.823 163 L N 1.619 122.898 121.223 0.095 0.000 2.454 163 L HA 0.170 4.510 4.340 0.000 0.000 0.256 163 L C 1.861 178.781 176.870 0.083 0.000 1.136 163 L CA -0.173 54.718 54.840 0.085 0.000 0.804 163 L CB 0.428 42.533 42.059 0.077 0.000 1.181 163 L HN 0.414 nan 8.230 nan 0.000 0.469 164 S N -0.798 114.944 115.700 0.069 0.000 2.442 164 S HA 0.063 4.533 4.470 0.000 0.000 0.236 164 S C 0.656 175.292 174.600 0.059 0.000 1.007 164 S CA 0.457 58.693 58.200 0.060 0.000 0.965 164 S CB -0.244 62.986 63.200 0.050 0.000 0.773 164 S HN 0.888 nan 8.310 nan 0.000 0.504 165 G N 0.772 109.609 108.800 0.061 0.000 2.550 165 G HA2 0.538 4.499 3.960 0.000 0.000 0.293 165 G HA3 0.538 4.499 3.960 0.000 0.000 0.293 165 G C -3.490 171.447 174.900 0.062 0.000 1.402 165 G CA -1.207 43.928 45.100 0.058 0.000 0.784 165 G HN 0.059 nan 8.290 nan 0.000 0.482 166 P HA 0.419 nan 4.420 nan 0.000 0.271 166 P C 0.193 177.522 177.300 0.049 0.000 1.216 166 P CA 0.166 63.299 63.100 0.056 0.000 0.771 166 P CB 1.112 32.837 31.700 0.043 0.000 0.864 167 A N 3.479 126.331 122.820 0.053 0.000 2.511 167 A HA 0.102 4.422 4.320 0.000 0.000 0.242 167 A C 1.536 179.143 177.584 0.039 0.000 1.069 167 A CA -0.254 51.812 52.037 0.048 0.000 0.763 167 A CB -0.181 18.852 19.000 0.055 0.000 1.001 167 A HN 0.413 nan 8.150 nan 0.000 0.498 168 V N 2.895 122.828 119.914 0.033 0.000 2.591 168 V HA -0.039 4.081 4.120 0.000 0.000 0.249 168 V C 1.438 177.545 176.094 0.022 0.000 1.053 168 V CA 1.605 63.920 62.300 0.024 0.000 1.068 168 V CB -0.550 31.285 31.823 0.020 0.000 0.689 168 V HN 0.787 nan 8.190 nan 0.000 0.462 169 R N 0.875 121.392 120.500 0.027 0.000 2.724 169 R HA 0.286 4.626 4.340 0.000 0.000 0.284 169 R C -2.537 173.789 176.300 0.043 0.000 1.481 169 R CA -1.311 54.803 56.100 0.023 0.000 1.652 169 R CB 0.886 31.195 30.300 0.016 0.000 1.175 169 R HN 0.379 nan 8.270 nan 0.000 0.613 170 P HA -0.025 nan 4.420 nan 0.000 0.276 170 P C 0.167 177.538 177.300 0.118 0.000 1.252 170 P CA -0.392 62.767 63.100 0.098 0.000 0.802 170 P CB 0.885 32.637 31.700 0.087 0.000 1.035 171 Y N 1.828 122.164 120.300 0.060 0.000 2.181 171 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 171 Y C 2.300 178.225 175.900 0.043 0.000 1.146 171 Y CA 2.512 60.662 58.100 0.083 0.000 1.164 171 Y CB -0.535 38.033 38.460 0.180 0.000 0.982 171 Y HN 0.393 nan 8.280 nan 0.000 0.515 172 N N 0.274 119.052 118.700 0.131 0.000 2.364 172 N HA -0.183 4.557 4.740 0.000 0.000 0.183 172 N C 1.410 176.894 175.510 -0.043 0.000 1.022 172 N CA 1.447 54.509 53.050 0.019 0.000 0.883 172 N CB -0.534 37.964 38.487 0.019 0.000 0.965 172 N HN 0.412 nan 8.380 nan 0.000 0.438 173 R N -0.317 120.161 120.500 -0.038 0.000 2.290 173 R HA 0.224 4.564 4.340 0.000 0.000 0.197 173 R C 0.221 176.475 176.300 -0.077 0.000 0.913 173 R CA -0.285 55.787 56.100 -0.047 0.000 1.040 173 R CB 0.462 30.750 30.300 -0.020 0.000 0.992 173 R HN 0.129 nan 8.270 nan 0.000 0.500 174 R N 1.572 121.996 120.500 -0.127 0.000 2.316 174 R HA -0.021 4.319 4.340 0.000 0.000 0.314 174 R C 1.001 177.204 176.300 -0.162 0.000 1.069 174 R CA -0.031 55.982 56.100 -0.144 0.000 0.959 174 R CB 0.826 31.007 30.300 -0.199 0.000 0.987 174 R HN 0.307 nan 8.270 nan 0.000 0.446 175 E N 1.891 122.024 120.200 -0.110 0.000 2.110 175 E HA -0.229 4.121 4.350 0.000 0.000 0.193 175 E C 0.497 177.028 176.600 -0.115 0.000 0.988 175 E CA 1.593 57.934 56.400 -0.099 0.000 0.804 175 E CB 0.014 29.674 29.700 -0.067 0.000 0.745 175 E HN 0.615 nan 8.360 nan 0.000 0.458 176 D N 1.196 121.527 120.400 -0.115 0.000 2.328 176 D HA 0.131 4.771 4.640 0.000 0.000 0.221 176 D C 0.147 176.353 176.300 -0.156 0.000 1.072 176 D CA 0.079 54.012 54.000 -0.111 0.000 0.850 176 D CB -0.104 40.652 40.800 -0.073 0.000 0.922 176 D HN 0.300 nan 8.370 nan 0.000 0.516 177 A N 0.820 123.485 122.820 -0.257 0.000 2.520 177 A HA 0.100 4.420 4.320 0.000 0.000 0.245 177 A C 1.117 178.550 177.584 -0.251 0.000 1.072 177 A CA -0.143 51.646 52.037 -0.413 0.000 0.761 177 A CB 0.379 18.788 19.000 -0.985 0.000 1.004 177 A HN 0.143 nan 8.150 nan 0.000 0.499 178 K N 1.202 121.496 120.400 -0.176 0.000 2.242 178 K HA 0.048 4.368 4.320 0.000 0.000 0.200 178 K C -0.174 176.199 176.600 -0.378 0.000 1.050 178 K CA 1.228 57.278 56.287 -0.395 0.000 0.981 178 K CB 0.161 32.182 32.500 -0.799 0.000 0.795 178 K HN 0.830 nan 8.250 nan 0.000 0.477 179 Y N 0.923 121.442 120.300 0.366 0.000 2.696 179 Y HA 0.250 4.800 4.550 0.000 0.000 0.260 179 Y C -0.303 175.811 175.900 0.356 0.000 1.165 179 Y CA -0.830 57.502 58.100 0.386 0.000 1.189 179 Y CB 0.363 39.092 38.460 0.449 0.000 1.180 179 Y HN -0.257 nan 8.280 nan 0.000 0.538 180 R N 1.564 122.262 120.500 0.331 0.000 2.502 180 R HA -0.066 4.274 4.340 0.000 0.000 0.292 180 R C 0.128 176.385 176.300 -0.070 0.000 0.998 180 R CA 0.652 56.797 56.100 0.074 0.000 1.056 180 R CB -0.307 29.992 30.300 -0.002 0.000 0.939 180 R HN 0.561 nan 8.270 nan 0.000 0.411 181 N N 0.884 119.424 118.700 -0.266 0.000 2.758 181 N HA -0.247 4.494 4.740 0.000 0.000 0.248 181 N C -0.478 174.973 175.510 -0.098 0.000 1.076 181 N CA 0.523 53.447 53.050 -0.211 0.000 0.696 181 N CB -0.661 37.748 38.487 -0.129 0.000 0.979 181 N HN 0.677 nan 8.380 nan 0.000 0.550 182 Q N 0.540 120.307 119.800 -0.055 0.000 2.352 182 Q HA 0.109 4.449 4.340 0.000 0.000 0.260 182 Q C 0.408 176.436 176.000 0.046 0.000 0.976 182 Q CA 0.228 56.083 55.803 0.088 0.000 0.881 182 Q CB 0.952 29.851 28.738 0.269 0.000 1.235 182 Q HN 0.461 nan 8.270 nan 0.000 0.419 183 Q N 2.112 121.932 119.800 0.033 0.000 2.471 183 Q HA 0.281 4.621 4.340 0.000 0.000 0.259 183 Q C 0.293 176.288 176.000 -0.010 0.000 0.850 183 Q CA 0.514 56.321 55.803 0.007 0.000 0.981 183 Q CB 1.186 29.920 28.738 -0.006 0.000 1.180 183 Q HN 0.836 nan 8.270 nan 0.000 0.571 184 G N -0.151 108.641 108.800 -0.013 0.000 2.857 184 G HA2 0.558 4.518 3.960 0.000 0.000 0.217 184 G HA3 0.558 4.518 3.960 0.000 0.000 0.217 184 G C -0.905 173.954 174.900 -0.068 0.000 1.357 184 G CA -0.271 44.802 45.100 -0.045 0.000 1.033 184 G HN 0.186 nan 8.290 nan 0.000 0.571 185 A N 0.117 122.878 122.820 -0.099 0.000 2.981 185 A HA 0.494 4.814 4.320 0.000 0.000 0.280 185 A C 0.112 177.655 177.584 -0.067 0.000 1.743 185 A CA -0.227 51.735 52.037 -0.124 0.000 1.430 185 A CB -0.790 18.114 19.000 -0.159 0.000 1.085 185 A HN 0.463 nan 8.150 nan 0.000 0.597 186 V N 2.436 122.329 119.914 -0.036 0.000 2.508 186 V HA 0.330 4.450 4.120 0.000 0.000 0.281 186 V C 1.156 177.263 176.094 0.022 0.000 1.041 186 V CA 0.120 62.436 62.300 0.026 0.000 1.016 186 V CB 0.436 32.325 31.823 0.110 0.000 0.984 186 V HN 0.902 nan 8.190 nan 0.000 0.478 187 A N 4.480 127.323 122.820 0.038 0.000 2.386 187 A HA 0.389 4.709 4.320 0.000 0.000 0.246 187 A C 0.864 178.538 177.584 0.150 0.000 1.089 187 A CA 0.145 52.212 52.037 0.050 0.000 0.790 187 A CB 0.201 19.212 19.000 0.019 0.000 1.042 187 A HN 0.953 nan 8.150 nan 0.000 0.497 188 S N -0.537 115.256 115.700 0.155 0.000 2.558 188 S HA 0.034 4.505 4.470 0.000 0.000 0.293 188 S C 0.735 175.462 174.600 0.212 0.000 1.292 188 S CA 0.208 58.540 58.200 0.220 0.000 1.063 188 S CB -0.101 63.203 63.200 0.174 0.000 0.831 188 S HN 0.553 nan 8.310 nan 0.000 0.499 189 R N 3.661 124.314 120.500 0.255 0.000 2.696 189 R HA 0.246 4.586 4.340 0.000 0.000 0.355 189 R C 1.117 177.436 176.300 0.032 0.000 1.138 189 R CA -0.285 55.853 56.100 0.064 0.000 1.059 189 R CB -0.129 30.100 30.300 -0.119 0.000 1.380 189 R HN 0.658 nan 8.270 nan 0.000 0.578 190 I N 2.445 123.065 120.570 0.083 0.000 2.423 190 I HA -0.295 3.875 4.170 0.000 0.000 0.254 190 I C 1.695 177.828 176.117 0.027 0.000 1.151 190 I CA 1.688 63.026 61.300 0.062 0.000 1.421 190 I CB -0.016 38.029 38.000 0.075 0.000 1.079 190 I HN 0.274 nan 8.210 nan 0.000 0.431 191 D N 0.024 120.434 120.400 0.017 0.000 2.309 191 D HA -0.222 4.418 4.640 0.000 0.000 0.212 191 D C 1.448 177.741 176.300 -0.012 0.000 0.968 191 D CA 0.907 54.908 54.000 0.001 0.000 0.882 191 D CB -0.523 40.276 40.800 -0.002 0.000 0.918 191 D HN 0.337 nan 8.370 nan 0.000 0.503 192 K N 0.362 120.746 120.400 -0.026 0.000 2.418 192 K HA 0.043 4.363 4.320 0.000 0.000 0.195 192 K C 0.385 176.966 176.600 -0.033 0.000 1.035 192 K CA -0.091 56.171 56.287 -0.042 0.000 1.003 192 K CB -0.086 32.366 32.500 -0.080 0.000 0.793 192 K HN 0.173 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.390 120.400 -0.016 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 193 D CB 0.000 40.807 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683