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 1xtv_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.197 177.300 -0.171 0.000 1.155 2 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 2 P CB 0.000 31.421 31.700 -0.465 0.000 0.726 3 L N 2.867 123.968 121.223 -0.204 0.000 2.296 3 L HA 0.589 4.929 4.340 0.000 0.000 0.286 3 L C -1.482 175.251 176.870 -0.229 0.000 1.023 3 L CA -0.473 54.294 54.840 -0.122 0.000 0.812 3 L CB 0.795 42.796 42.059 -0.096 0.000 1.223 3 L HN 0.289 nan 8.230 nan 0.000 0.421 4 Y N 4.484 124.617 120.300 -0.279 0.000 2.376 4 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 4 Y C -0.306 175.479 175.900 -0.191 0.000 0.970 4 Y CA -0.744 57.144 58.100 -0.353 0.000 1.248 4 Y CB 1.827 39.754 38.460 -0.889 0.000 1.117 4 Y HN 0.276 nan 8.280 nan 0.000 0.476 5 V N 5.708 125.636 119.914 0.023 0.000 2.364 5 V HA 0.224 4.344 4.120 0.000 0.000 0.272 5 V C 0.132 176.277 176.094 0.085 0.000 1.036 5 V CA -0.527 61.806 62.300 0.054 0.000 0.880 5 V CB 0.764 32.603 31.823 0.027 0.000 0.991 5 V HN 0.526 nan 8.190 nan 0.000 0.460 6 I N 5.760 126.404 120.570 0.123 0.000 2.206 6 I HA 0.224 4.394 4.170 0.000 0.000 0.292 6 I C 0.140 176.314 176.117 0.096 0.000 1.156 6 I CA -0.207 61.174 61.300 0.136 0.000 1.356 6 I CB 0.336 38.451 38.000 0.191 0.000 1.494 6 I HN 0.681 nan 8.210 nan 0.000 0.601 7 D N 4.950 125.394 120.400 0.074 0.000 2.590 7 D HA 0.244 4.884 4.640 0.000 0.000 0.280 7 D C -0.048 176.285 176.300 0.055 0.000 1.197 7 D CA -0.483 53.552 54.000 0.058 0.000 0.967 7 D CB 0.586 41.413 40.800 0.045 0.000 0.987 7 D HN 0.224 nan 8.370 nan 0.000 0.508 8 K N 1.366 121.802 120.400 0.061 0.000 2.095 8 K HA 0.311 4.631 4.320 0.000 0.000 0.252 8 K C -1.727 174.905 176.600 0.053 0.000 0.977 8 K CA -2.088 54.232 56.287 0.055 0.000 0.900 8 K CB 1.460 33.996 32.500 0.061 0.000 1.060 8 K HN -0.144 nan 8.250 nan 0.000 0.449 9 P HA -0.238 nan 4.420 nan 0.000 0.215 9 P C 1.246 178.589 177.300 0.072 0.000 1.163 9 P CA 1.057 64.187 63.100 0.050 0.000 0.894 9 P CB 0.109 31.826 31.700 0.028 0.000 0.791 10 I N -0.527 120.075 120.570 0.053 0.000 2.264 10 I HA -0.229 3.941 4.170 0.000 0.000 0.248 10 I C 2.012 178.190 176.117 0.103 0.000 1.111 10 I CA 2.363 63.703 61.300 0.066 0.000 1.382 10 I CB -1.302 36.720 38.000 0.036 0.000 1.060 10 I HN 0.043 nan 8.210 nan 0.000 0.418 11 T N -1.721 112.877 114.554 0.073 0.000 2.857 11 T HA -0.089 4.261 4.350 0.000 0.000 0.266 11 T C 2.046 176.773 174.700 0.045 0.000 1.048 11 T CA 1.319 63.451 62.100 0.053 0.000 1.139 11 T CB -0.892 68.005 68.868 0.048 0.000 0.874 11 T HN 0.385 nan 8.240 nan 0.000 0.455 12 L N 0.425 121.682 121.223 0.057 0.000 2.141 12 L HA -0.021 4.319 4.340 0.000 0.000 0.209 12 L C 2.821 179.710 176.870 0.032 0.000 1.094 12 L CA 1.804 56.668 54.840 0.039 0.000 0.763 12 L CB -0.728 41.359 42.059 0.046 0.000 0.908 12 L HN 0.439 nan 8.230 nan 0.000 0.437 13 H N 0.531 119.598 119.070 -0.004 0.000 2.353 13 H HA -0.155 4.401 4.556 0.000 0.000 0.300 13 H C 2.160 177.476 175.328 -0.020 0.000 1.090 13 H CA 1.875 57.919 56.048 -0.008 0.000 1.327 13 H CB 0.000 29.758 29.762 -0.006 0.000 1.383 13 H HN 0.201 nan 8.280 nan 0.000 0.508 14 I N -0.299 120.214 120.570 -0.094 0.000 2.252 14 I HA -0.191 3.979 4.170 0.000 0.000 0.245 14 I C 2.345 178.358 176.117 -0.173 0.000 1.102 14 I CA 0.963 62.176 61.300 -0.145 0.000 1.385 14 I CB -0.273 37.699 38.000 -0.047 0.000 1.064 14 I HN 0.303 nan 8.210 nan 0.000 0.414 15 L N 0.703 121.861 121.223 -0.110 0.000 2.042 15 L HA -0.208 4.132 4.340 0.000 0.000 0.210 15 L C 2.443 179.253 176.870 -0.100 0.000 1.076 15 L CA 2.145 56.928 54.840 -0.095 0.000 0.749 15 L CB -0.980 41.054 42.059 -0.042 0.000 0.893 15 L HN 0.150 nan 8.230 nan 0.000 0.432 16 T N -0.387 114.099 114.554 -0.113 0.000 2.720 16 T HA -0.223 4.127 4.350 0.000 0.000 0.268 16 T C 1.807 176.444 174.700 -0.105 0.000 1.037 16 T CA 1.826 63.868 62.100 -0.097 0.000 1.144 16 T CB -0.232 68.571 68.868 -0.108 0.000 0.864 16 T HN 0.534 nan 8.240 nan 0.000 0.444 17 Q N 0.518 120.212 119.800 -0.176 0.000 2.046 17 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 17 Q C 2.536 178.497 176.000 -0.066 0.000 0.975 17 Q CA 1.070 56.797 55.803 -0.128 0.000 0.836 17 Q CB -0.506 28.124 28.738 -0.179 0.000 0.896 17 Q HN 0.489 nan 8.270 nan 0.000 0.428 18 L N 0.438 121.582 121.223 -0.131 0.000 2.042 18 L HA -0.211 4.129 4.340 0.000 0.000 0.210 18 L C 2.559 179.495 176.870 0.110 0.000 1.076 18 L CA 1.382 56.153 54.840 -0.117 0.000 0.749 18 L CB -0.453 41.413 42.059 -0.321 0.000 0.893 18 L HN 0.179 nan 8.230 nan 0.000 0.432 19 R N -0.313 120.207 120.500 0.034 0.000 2.115 19 R HA -0.101 4.239 4.340 0.000 0.000 0.230 19 R C 0.571 176.899 176.300 0.046 0.000 1.111 19 R CA 0.558 56.685 56.100 0.045 0.000 0.976 19 R CB -0.554 29.755 30.300 0.015 0.000 0.870 19 R HN 0.224 nan 8.270 nan 0.000 0.445 20 D N 2.083 122.513 120.400 0.050 0.000 2.363 20 D HA -0.051 4.590 4.640 0.000 0.000 0.263 20 D C 0.978 177.319 176.300 0.068 0.000 1.258 20 D CA 0.150 54.194 54.000 0.074 0.000 0.907 20 D CB 0.793 41.643 40.800 0.083 0.000 1.107 20 D HN 0.179 nan 8.370 nan 0.000 0.495 21 K N 2.945 123.341 120.400 -0.006 0.000 2.173 21 K HA -0.281 4.039 4.320 0.000 0.000 0.207 21 K C 1.112 177.595 176.600 -0.194 0.000 1.046 21 K CA 1.381 57.580 56.287 -0.148 0.000 0.929 21 K CB -0.504 31.829 32.500 -0.279 0.000 0.720 21 K HN 0.462 nan 8.250 nan 0.000 0.453 22 Y N 2.253 122.552 120.300 -0.001 0.000 2.616 22 Y HA -0.001 4.549 4.550 0.000 0.000 0.296 22 Y C 0.647 176.554 175.900 0.011 0.000 1.154 22 Y CA 0.385 58.485 58.100 0.000 0.000 1.325 22 Y CB -0.088 38.372 38.460 -0.000 0.000 1.007 22 Y HN -0.044 nan 8.280 nan 0.000 0.542 23 T N 2.841 117.478 114.554 0.139 0.000 2.769 23 T HA -0.029 4.321 4.350 0.000 0.000 0.293 23 T C 0.123 174.884 174.700 0.101 0.000 0.931 23 T CA -0.551 61.623 62.100 0.124 0.000 1.139 23 T CB -0.144 68.810 68.868 0.143 0.000 0.881 23 T HN 0.287 nan 8.240 nan 0.000 0.532 24 D N 3.154 123.603 120.400 0.082 0.000 2.368 24 D HA -0.060 4.580 4.640 0.000 0.000 0.240 24 D C 1.205 177.545 176.300 0.066 0.000 1.169 24 D CA -0.422 53.609 54.000 0.052 0.000 0.906 24 D CB 0.803 41.632 40.800 0.047 0.000 1.187 24 D HN 0.594 nan 8.370 nan 0.000 0.435 25 Q N 1.274 121.086 119.800 0.021 0.000 2.077 25 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 25 Q C 2.115 178.156 176.000 0.069 0.000 0.989 25 Q CA 1.578 57.390 55.803 0.015 0.000 0.853 25 Q CB -0.106 28.622 28.738 -0.017 0.000 0.907 25 Q HN 0.733 nan 8.270 nan 0.000 0.418 26 I N 1.022 121.627 120.570 0.057 0.000 2.264 26 I HA -0.277 3.893 4.170 0.000 0.000 0.248 26 I C 1.821 177.972 176.117 0.056 0.000 1.111 26 I CA 1.222 62.555 61.300 0.056 0.000 1.382 26 I CB -0.350 37.677 38.000 0.044 0.000 1.060 26 I HN 0.287 nan 8.210 nan 0.000 0.418 27 N N 0.347 119.085 118.700 0.063 0.000 2.300 27 N HA -0.124 4.616 4.740 0.000 0.000 0.179 27 N C 1.622 177.154 175.510 0.035 0.000 1.016 27 N CA 0.844 53.920 53.050 0.043 0.000 0.876 27 N CB -0.281 38.233 38.487 0.044 0.000 0.979 27 N HN 0.233 nan 8.380 nan 0.000 0.432 28 F N 1.803 121.718 119.950 -0.059 0.000 2.113 28 F HA -0.049 4.478 4.527 0.000 0.000 0.297 28 F C 2.051 177.795 175.800 -0.094 0.000 1.103 28 F CA 1.346 59.295 58.000 -0.084 0.000 1.248 28 F CB 0.132 39.063 39.000 -0.116 0.000 0.999 28 F HN -0.054 nan 8.300 nan 0.000 0.475 29 R N 0.020 120.583 120.500 0.105 0.000 2.115 29 R HA -0.119 4.221 4.340 0.000 0.000 0.226 29 R C 2.235 178.513 176.300 -0.037 0.000 1.100 29 R CA 1.152 57.266 56.100 0.023 0.000 0.980 29 R CB -0.406 29.921 30.300 0.046 0.000 0.875 29 R HN 0.269 nan 8.270 nan 0.000 0.445 30 K N 0.929 121.310 120.400 -0.031 0.000 2.057 30 K HA -0.108 4.212 4.320 0.000 0.000 0.207 30 K C 1.652 178.203 176.600 -0.080 0.000 1.049 30 K CA 1.297 57.561 56.287 -0.038 0.000 0.931 30 K CB 0.066 32.555 32.500 -0.019 0.000 0.714 30 K HN 0.104 nan 8.250 nan 0.000 0.440 31 N N 0.947 119.565 118.700 -0.135 0.000 2.244 31 N HA -0.126 4.614 4.740 0.000 0.000 0.183 31 N C 1.886 177.279 175.510 -0.194 0.000 1.016 31 N CA 0.878 53.823 53.050 -0.174 0.000 0.866 31 N CB -0.124 38.212 38.487 -0.251 0.000 0.980 31 N HN 0.201 nan 8.380 nan 0.000 0.430 32 L N 0.501 121.586 121.223 -0.229 0.000 2.017 32 L HA -0.131 4.209 4.340 0.000 0.000 0.208 32 L C 2.280 179.080 176.870 -0.116 0.000 1.073 32 L CA 0.882 55.613 54.840 -0.181 0.000 0.745 32 L CB -0.627 41.343 42.059 -0.147 0.000 0.894 32 L HN -0.052 nan 8.230 nan 0.000 0.432 33 V N -0.194 119.666 119.914 -0.090 0.000 2.332 33 V HA -0.332 3.788 4.120 0.000 0.000 0.248 33 V C 2.667 178.699 176.094 -0.104 0.000 1.055 33 V CA 1.925 64.178 62.300 -0.077 0.000 1.038 33 V CB -0.715 31.077 31.823 -0.051 0.000 0.651 33 V HN 0.431 nan 8.190 nan 0.000 0.450 34 R N -0.431 120.009 120.500 -0.100 0.000 2.062 34 R HA -0.085 4.255 4.340 0.000 0.000 0.231 34 R C 2.347 178.573 176.300 -0.124 0.000 1.136 34 R CA 1.522 57.563 56.100 -0.099 0.000 0.948 34 R CB -0.306 29.953 30.300 -0.067 0.000 0.845 34 R HN 0.417 nan 8.270 nan 0.000 0.430 35 L N -0.203 120.950 121.223 -0.117 0.000 2.191 35 L HA -0.108 4.232 4.340 0.000 0.000 0.212 35 L C 2.335 179.120 176.870 -0.142 0.000 1.103 35 L CA 1.195 55.969 54.840 -0.110 0.000 0.769 35 L CB -0.465 41.535 42.059 -0.098 0.000 0.908 35 L HN 0.477 nan 8.230 nan 0.000 0.438 36 G N -0.233 108.474 108.800 -0.155 0.000 2.408 36 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 36 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 36 G C 1.689 176.410 174.900 -0.299 0.000 1.150 36 G CA 0.276 45.271 45.100 -0.176 0.000 0.776 36 G HN 0.330 nan 8.290 nan 0.000 0.542 37 R N -0.117 120.155 120.500 -0.380 0.000 2.090 37 R HA 0.181 4.522 4.340 0.000 0.000 0.228 37 R C 2.494 178.131 176.300 -1.104 0.000 1.110 37 R CA 0.750 56.420 56.100 -0.717 0.000 0.973 37 R CB -0.346 29.598 30.300 -0.593 0.000 0.869 37 R HN 0.341 nan 8.270 nan 0.000 0.440 38 I N 1.125 121.343 120.570 -0.586 0.000 2.163 38 I HA -0.277 3.893 4.170 0.000 0.000 0.240 38 I C 2.256 178.243 176.117 -0.217 0.000 1.081 38 I CA 1.399 62.512 61.300 -0.312 0.000 1.353 38 I CB -0.300 37.650 38.000 -0.084 0.000 1.054 38 I HN 0.116 nan 8.210 nan 0.000 0.407 39 L N 0.513 121.622 121.223 -0.190 0.000 2.127 39 L HA -0.155 4.185 4.340 0.000 0.000 0.211 39 L C 2.632 179.358 176.870 -0.241 0.000 1.089 39 L CA 1.422 56.180 54.840 -0.136 0.000 0.757 39 L CB -1.074 40.926 42.059 -0.099 0.000 0.899 39 L HN 0.347 nan 8.230 nan 0.000 0.434 40 G N -1.000 107.588 108.800 -0.353 0.000 2.422 40 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 40 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 40 G C 1.404 176.103 174.900 -0.336 0.000 1.146 40 G CA 0.490 45.339 45.100 -0.418 0.000 0.769 40 G HN 0.356 nan 8.290 nan 0.000 0.547 41 Y N 0.681 120.819 120.300 -0.269 0.000 2.181 41 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 41 Y C 3.098 178.932 175.900 -0.110 0.000 1.146 41 Y CA 0.717 58.698 58.100 -0.199 0.000 1.164 41 Y CB 0.101 38.477 38.460 -0.140 0.000 0.982 41 Y HN 0.131 nan 8.280 nan 0.000 0.515 42 E N 0.607 120.859 120.200 0.086 0.000 2.051 42 E HA -0.190 4.160 4.350 0.000 0.000 0.192 42 E C 2.184 178.810 176.600 0.043 0.000 0.991 42 E CA 1.039 57.510 56.400 0.119 0.000 0.799 42 E CB -0.450 29.376 29.700 0.211 0.000 0.748 42 E HN 0.556 nan 8.360 nan 0.000 0.449 43 I N 1.797 122.221 120.570 -0.244 0.000 2.208 43 I HA -0.295 3.875 4.170 0.000 0.000 0.245 43 I C 2.520 178.545 176.117 -0.154 0.000 1.097 43 I CA 1.516 62.514 61.300 -0.503 0.000 1.363 43 I CB -0.395 37.115 38.000 -0.816 0.000 1.051 43 I HN 0.080 nan 8.210 nan 0.000 0.413 44 S N 0.748 116.468 115.700 0.032 0.000 2.465 44 S HA -0.171 4.299 4.470 0.000 0.000 0.241 44 S C 1.531 176.179 174.600 0.079 0.000 1.000 44 S CA 1.233 59.510 58.200 0.127 0.000 0.964 44 S CB -0.507 62.769 63.200 0.126 0.000 0.763 44 S HN 0.451 nan 8.310 nan 0.000 0.512 45 N N 1.365 120.116 118.700 0.085 0.000 2.398 45 N HA 0.048 4.788 4.740 0.000 0.000 0.188 45 N C 1.202 176.827 175.510 0.191 0.000 1.122 45 N CA 1.282 54.397 53.050 0.108 0.000 0.866 45 N CB 0.188 38.743 38.487 0.115 0.000 0.970 45 N HN 0.851 nan 8.380 nan 0.000 0.462 46 T N -2.683 111.993 114.554 0.203 0.000 3.054 46 T HA 0.302 4.652 4.350 0.000 0.000 0.255 46 T C 0.724 175.551 174.700 0.212 0.000 1.035 46 T CA -0.246 62.015 62.100 0.268 0.000 0.941 46 T CB 0.137 69.218 68.868 0.356 0.000 1.026 46 T HN -0.096 nan 8.240 nan 0.000 0.533 47 L N 2.014 123.341 121.223 0.173 0.000 2.395 47 L HA 0.427 4.767 4.340 0.000 0.000 0.269 47 L C -0.101 176.893 176.870 0.208 0.000 1.133 47 L CA -0.881 54.044 54.840 0.141 0.000 0.812 47 L CB 0.321 42.427 42.059 0.078 0.000 1.125 47 L HN 0.076 nan 8.230 nan 0.000 0.452 48 D N 1.328 121.808 120.400 0.134 0.000 2.533 48 D HA 0.182 4.822 4.640 0.000 0.000 0.236 48 D C -0.728 175.688 176.300 0.194 0.000 1.137 48 D CA 1.031 55.094 54.000 0.104 0.000 0.867 48 D CB 0.233 41.061 40.800 0.047 0.000 1.170 48 D HN 0.332 nan 8.370 nan 0.000 0.474 49 Y N -0.995 119.326 120.300 0.035 0.000 2.670 49 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 49 Y C -1.034 174.882 175.900 0.027 0.000 1.185 49 Y CA -1.223 56.895 58.100 0.030 0.000 1.053 49 Y CB 1.152 39.632 38.460 0.034 0.000 1.298 49 Y HN 0.426 nan 8.280 nan 0.000 0.459 50 E N 1.521 121.881 120.200 0.266 0.000 2.446 50 E HA 0.617 4.967 4.350 0.000 0.000 0.276 50 E C -1.708 175.010 176.600 0.196 0.000 0.969 50 E CA -1.101 55.373 56.400 0.124 0.000 0.800 50 E CB 2.906 32.638 29.700 0.053 0.000 1.341 50 E HN 0.685 nan 8.360 nan 0.000 0.460 51 I N 1.746 122.385 120.570 0.116 0.000 2.396 51 I HA 0.357 4.527 4.170 0.000 0.000 0.292 51 I C 0.003 176.159 176.117 0.065 0.000 0.999 51 I CA -0.903 60.459 61.300 0.104 0.000 1.310 51 I CB 1.480 39.530 38.000 0.082 0.000 1.404 51 I HN 0.476 nan 8.210 nan 0.000 0.496 52 V N 2.618 122.566 119.914 0.056 0.000 3.141 52 V HA 0.600 4.720 4.120 0.000 0.000 0.312 52 V C -0.763 175.348 176.094 0.028 0.000 1.157 52 V CA -0.814 61.509 62.300 0.038 0.000 1.041 52 V CB 2.255 34.099 31.823 0.036 0.000 1.071 52 V HN 0.597 nan 8.190 nan 0.000 0.441 53 E N 0.919 121.132 120.200 0.021 0.000 2.145 53 E HA 0.672 5.022 4.350 0.000 0.000 0.270 53 E C -1.465 175.143 176.600 0.013 0.000 0.906 53 E CA -0.406 56.004 56.400 0.016 0.000 0.761 53 E CB 2.362 32.070 29.700 0.014 0.000 1.116 53 E HN 0.571 nan 8.360 nan 0.000 0.408 54 V N 2.536 122.456 119.914 0.010 0.000 2.735 54 V HA 0.209 4.329 4.120 0.000 0.000 0.310 54 V C -0.212 175.884 176.094 0.005 0.000 1.061 54 V CA -0.734 61.571 62.300 0.007 0.000 0.913 54 V CB 2.271 34.097 31.823 0.005 0.000 1.005 54 V HN 0.625 nan 8.190 nan 0.000 0.428 55 E N 2.543 122.745 120.200 0.004 0.000 2.175 55 E HA 0.517 4.867 4.350 0.000 0.000 0.278 55 E C -0.232 176.368 176.600 0.001 0.000 0.969 55 E CA -0.446 55.955 56.400 0.002 0.000 0.796 55 E CB 1.633 31.335 29.700 0.002 0.000 1.104 55 E HN 0.840 nan 8.360 nan 0.000 0.395 56 T N 1.218 115.772 114.554 -0.000 0.000 2.881 56 T HA 0.314 4.664 4.350 0.000 0.000 0.278 56 T C -1.794 172.905 174.700 -0.002 0.000 0.982 56 T CA -1.606 60.493 62.100 -0.002 0.000 0.989 56 T CB 1.199 70.065 68.868 -0.003 0.000 1.058 56 T HN 0.285 nan 8.240 nan 0.000 0.529 57 P HA 0.010 nan 4.420 nan 0.000 0.221 57 P C 1.375 178.673 177.300 -0.002 0.000 1.145 57 P CA 0.487 63.585 63.100 -0.002 0.000 0.795 57 P CB -0.015 31.683 31.700 -0.003 0.000 0.775 58 L N -2.224 118.998 121.223 -0.002 0.000 2.551 58 L HA 0.095 4.435 4.340 0.000 0.000 0.228 58 L C 1.560 178.430 176.870 -0.001 0.000 1.153 58 L CA 1.762 56.601 54.840 -0.002 0.000 0.851 58 L CB -1.774 40.284 42.059 -0.002 0.000 0.959 58 L HN 0.208 nan 8.230 nan 0.000 0.451 59 G N 0.510 109.309 108.800 -0.000 0.000 2.132 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 59 G C 0.257 175.158 174.900 0.001 0.000 0.989 59 G CA 0.315 45.415 45.100 0.000 0.000 0.676 59 G HN 0.332 nan 8.290 nan 0.000 0.522 60 V N -3.006 116.908 119.914 0.001 0.000 2.604 60 V HA 0.819 4.939 4.120 0.000 0.000 0.305 60 V C 0.185 176.281 176.094 0.002 0.000 1.043 60 V CA -1.743 60.557 62.300 0.002 0.000 0.888 60 V CB 1.762 33.586 31.823 0.001 0.000 0.995 60 V HN 0.236 nan 8.190 nan 0.000 0.429 61 K N 2.184 122.586 120.400 0.003 0.000 2.185 61 K HA 0.641 4.961 4.320 0.000 0.000 0.271 61 K C -0.186 176.418 176.600 0.005 0.000 1.013 61 K CA -0.136 56.154 56.287 0.005 0.000 0.943 61 K CB 1.575 34.078 32.500 0.006 0.000 0.998 61 K HN 0.965 nan 8.250 nan 0.000 0.468 62 T N 1.092 115.649 114.554 0.006 0.000 2.868 62 T HA 0.271 4.621 4.350 0.000 0.000 0.306 62 T C -1.268 173.439 174.700 0.010 0.000 1.224 62 T CA -0.874 61.230 62.100 0.007 0.000 1.012 62 T CB 1.124 69.995 68.868 0.004 0.000 1.221 62 T HN 0.431 nan 8.240 nan 0.000 0.499 63 K N 0.898 121.306 120.400 0.014 0.000 2.126 63 K HA 0.694 5.014 4.320 0.000 0.000 0.257 63 K C 0.258 176.869 176.600 0.019 0.000 1.007 63 K CA -0.484 55.815 56.287 0.020 0.000 0.928 63 K CB 1.163 33.678 32.500 0.026 0.000 1.013 63 K HN 0.772 nan 8.250 nan 0.000 0.473 64 G N -0.248 108.567 108.800 0.026 0.000 2.608 64 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 64 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 64 G C -1.639 173.283 174.900 0.037 0.000 1.425 64 G CA -0.626 44.486 45.100 0.020 0.000 0.787 64 G HN 0.350 nan 8.290 nan 0.000 0.484 65 V N 0.142 120.066 119.914 0.017 0.000 2.612 65 V HA 0.653 4.773 4.120 0.000 0.000 0.301 65 V C -0.894 175.217 176.094 0.029 0.000 1.046 65 V CA -0.342 61.977 62.300 0.032 0.000 0.946 65 V CB 1.910 33.674 31.823 -0.098 0.000 1.003 65 V HN 0.786 nan 8.190 nan 0.000 0.459 66 D N 2.610 123.061 120.400 0.086 0.000 2.386 66 D HA 0.358 4.998 4.640 0.000 0.000 0.247 66 D C -0.413 175.955 176.300 0.113 0.000 1.336 66 D CA -0.339 53.703 54.000 0.070 0.000 0.976 66 D CB 0.914 41.752 40.800 0.062 0.000 1.257 66 D HN 0.416 nan 8.370 nan 0.000 0.570 67 I N 4.305 124.924 120.570 0.081 0.000 2.268 67 I HA 0.037 4.207 4.170 0.000 0.000 0.298 67 I C 1.721 177.890 176.117 0.087 0.000 1.185 67 I CA -0.041 61.329 61.300 0.116 0.000 1.548 67 I CB -0.091 37.951 38.000 0.070 0.000 1.492 67 I HN 0.466 nan 8.210 nan 0.000 0.711 68 T N -0.901 113.704 114.554 0.085 0.000 2.778 68 T HA -0.228 4.122 4.350 0.000 0.000 0.269 68 T C 1.315 176.039 174.700 0.039 0.000 1.050 68 T CA 1.132 63.264 62.100 0.053 0.000 1.137 68 T CB -0.226 68.669 68.868 0.046 0.000 0.860 68 T HN 0.356 nan 8.240 nan 0.000 0.468 69 D N 0.791 121.218 120.400 0.046 0.000 2.403 69 D HA 0.088 4.728 4.640 0.000 0.000 0.227 69 D C 1.549 177.843 176.300 -0.010 0.000 0.995 69 D CA 0.164 54.174 54.000 0.016 0.000 0.928 69 D CB -0.383 40.432 40.800 0.025 0.000 0.887 69 D HN 0.439 nan 8.370 nan 0.000 0.529 70 L N 0.025 121.261 121.223 0.023 0.000 2.478 70 L HA -0.013 4.327 4.340 0.000 0.000 0.223 70 L C 1.422 178.300 176.870 0.013 0.000 1.140 70 L CA 0.442 55.304 54.840 0.038 0.000 0.842 70 L CB -0.011 42.104 42.059 0.094 0.000 0.953 70 L HN -0.022 nan 8.230 nan 0.000 0.452 71 N N 0.079 118.780 118.700 0.003 0.000 2.336 71 N HA 0.021 4.761 4.740 0.000 0.000 0.189 71 N C -0.054 175.442 175.510 -0.023 0.000 1.113 71 N CA 0.335 53.383 53.050 -0.002 0.000 0.858 71 N CB 0.249 38.739 38.487 0.006 0.000 0.970 71 N HN 0.312 nan 8.380 nan 0.000 0.471 72 N N 1.036 119.709 118.700 -0.045 0.000 2.757 72 N HA 0.301 5.041 4.740 0.000 0.000 0.296 72 N C -0.744 174.706 175.510 -0.101 0.000 1.874 72 N CA -0.033 52.984 53.050 -0.055 0.000 0.885 72 N CB 1.280 39.746 38.487 -0.035 0.000 1.242 72 N HN 0.103 nan 8.380 nan 0.000 0.488 73 I N 0.392 120.879 120.570 -0.137 0.000 2.498 73 I HA 0.453 4.623 4.170 0.000 0.000 0.290 73 I C -0.536 175.490 176.117 -0.152 0.000 1.032 73 I CA -1.076 60.089 61.300 -0.225 0.000 1.073 73 I CB 2.568 40.295 38.000 -0.455 0.000 1.251 73 I HN -0.252 nan 8.210 nan 0.000 0.426 74 V N 6.895 126.730 119.914 -0.132 0.000 2.531 74 V HA 0.490 4.610 4.120 0.000 0.000 0.301 74 V C -0.173 175.869 176.094 -0.085 0.000 1.034 74 V CA -0.416 61.836 62.300 -0.081 0.000 0.865 74 V CB 2.347 34.139 31.823 -0.051 0.000 0.995 74 V HN 0.471 nan 8.190 nan 0.000 0.424 75 I N 5.702 126.235 120.570 -0.062 0.000 2.377 75 I HA 0.509 4.679 4.170 0.000 0.000 0.293 75 I C -0.551 175.553 176.117 -0.022 0.000 0.987 75 I CA -0.497 60.776 61.300 -0.046 0.000 1.185 75 I CB 1.900 39.886 38.000 -0.024 0.000 1.341 75 I HN 0.403 nan 8.210 nan 0.000 0.455 76 I N 5.639 126.199 120.570 -0.017 0.000 2.354 76 I HA 0.199 4.369 4.170 0.000 0.000 0.286 76 I C -0.085 176.032 176.117 -0.000 0.000 1.007 76 I CA -0.449 60.845 61.300 -0.010 0.000 1.167 76 I CB 1.047 39.037 38.000 -0.017 0.000 1.320 76 I HN 0.516 nan 8.210 nan 0.000 0.458 77 N N 7.670 126.375 118.700 0.007 0.000 2.415 77 N HA 0.176 4.916 4.740 0.000 0.000 0.246 77 N C 0.505 176.023 175.510 0.013 0.000 1.078 77 N CA -0.238 52.822 53.050 0.016 0.000 0.942 77 N CB 0.908 39.408 38.487 0.022 0.000 1.140 77 N HN 0.646 nan 8.380 nan 0.000 0.501 78 I N 2.260 122.838 120.570 0.014 0.000 3.812 78 I HA 0.165 4.335 4.170 0.000 0.000 0.319 78 I C 0.279 176.408 176.117 0.020 0.000 1.353 78 I CA -0.361 60.941 61.300 0.003 0.000 1.170 78 I CB -0.343 37.659 38.000 0.004 0.000 1.057 78 I HN 0.382 nan 8.210 nan 0.000 0.411 79 L N -0.743 120.500 121.223 0.034 0.000 7.194 79 L HA -0.393 3.947 4.340 0.000 0.000 0.162 79 L C 1.005 177.933 176.870 0.098 0.000 1.215 79 L CA 0.600 55.472 54.840 0.053 0.000 1.466 79 L CB -1.141 40.936 42.059 0.029 0.000 2.669 79 L HN 0.495 nan 8.230 nan 0.000 1.094 80 R N -1.734 118.839 120.500 0.122 0.000 4.014 80 R HA -0.217 4.123 4.340 0.000 0.000 0.367 80 R C 0.773 177.296 176.300 0.373 0.000 0.241 80 R CA 2.003 58.234 56.100 0.219 0.000 1.193 80 R CB -1.878 28.523 30.300 0.169 0.000 1.065 80 R HN 1.116 nan 8.270 nan 0.000 0.531 81 A N 0.151 123.159 122.820 0.313 0.000 2.259 81 A HA 0.196 4.516 4.320 0.000 0.000 0.212 81 A C 1.746 179.417 177.584 0.145 0.000 1.178 81 A CA 2.088 54.235 52.037 0.183 0.000 0.734 81 A CB -0.720 18.323 19.000 0.073 0.000 0.774 81 A HN 0.780 nan 8.150 nan 0.000 0.481 82 A N -0.782 122.126 122.820 0.147 0.000 2.178 82 A HA 0.263 4.583 4.320 0.000 0.000 0.211 82 A C 1.924 179.565 177.584 0.095 0.000 1.157 82 A CA 0.903 52.998 52.037 0.096 0.000 0.780 82 A CB -0.412 18.631 19.000 0.073 0.000 0.828 82 A HN 0.316 nan 8.150 nan 0.000 0.476 83 V N 0.810 120.812 119.914 0.147 0.000 2.287 83 V HA -0.196 3.924 4.120 0.000 0.000 0.248 83 V C -0.067 176.082 176.094 0.093 0.000 1.053 83 V CA 2.583 64.958 62.300 0.125 0.000 1.027 83 V CB -1.734 30.192 31.823 0.171 0.000 0.646 83 V HN 0.367 nan 8.190 nan 0.000 0.447 84 P HA -0.133 nan 4.420 nan 0.000 0.215 84 P C 1.963 179.265 177.300 0.004 0.000 1.157 84 P CA 1.126 64.254 63.100 0.048 0.000 0.868 84 P CB -0.078 31.642 31.700 0.034 0.000 0.788 85 L N -0.541 120.683 121.223 0.001 0.000 2.017 85 L HA -0.130 4.210 4.340 0.000 0.000 0.208 85 L C 2.219 179.075 176.870 -0.024 0.000 1.073 85 L CA 1.841 56.666 54.840 -0.024 0.000 0.745 85 L CB -1.201 40.850 42.059 -0.012 0.000 0.894 85 L HN -0.191 nan 8.230 nan 0.000 0.432 86 V N -0.368 119.547 119.914 0.001 0.000 2.407 86 V HA -0.304 3.816 4.120 0.000 0.000 0.248 86 V C 2.547 178.638 176.094 -0.006 0.000 1.055 86 V CA 1.860 64.161 62.300 0.002 0.000 1.049 86 V CB -0.639 31.194 31.823 0.017 0.000 0.662 86 V HN 0.592 nan 8.190 nan 0.000 0.455 87 E N 0.392 120.591 120.200 -0.003 0.000 2.070 87 E HA -0.227 4.123 4.350 0.000 0.000 0.197 87 E C 2.269 178.844 176.600 -0.041 0.000 1.004 87 E CA 1.666 58.060 56.400 -0.010 0.000 0.805 87 E CB -0.486 29.215 29.700 0.001 0.000 0.744 87 E HN 0.581 nan 8.360 nan 0.000 0.451 88 G N 1.003 109.764 108.800 -0.065 0.000 2.404 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 88 G C 1.599 176.403 174.900 -0.160 0.000 1.174 88 G CA 0.713 45.741 45.100 -0.120 0.000 0.780 88 G HN 0.217 nan 8.290 nan 0.000 0.537 89 L N -0.059 121.094 121.223 -0.116 0.000 2.042 89 L HA -0.048 4.292 4.340 0.000 0.000 0.210 89 L C 2.825 179.678 176.870 -0.028 0.000 1.076 89 L CA 0.703 55.490 54.840 -0.089 0.000 0.749 89 L CB -0.304 41.752 42.059 -0.005 0.000 0.893 89 L HN 0.176 nan 8.230 nan 0.000 0.432 90 L N -0.658 120.565 121.223 -0.001 0.000 2.362 90 L HA -0.168 4.172 4.340 0.000 0.000 0.219 90 L C 2.464 179.326 176.870 -0.013 0.000 1.134 90 L CA 0.613 55.472 54.840 0.032 0.000 0.807 90 L CB -0.361 41.711 42.059 0.022 0.000 0.927 90 L HN 0.215 nan 8.230 nan 0.000 0.447 91 K N -0.009 120.342 120.400 -0.081 0.000 2.098 91 K HA 0.060 4.380 4.320 0.000 0.000 0.203 91 K C 2.157 178.673 176.600 -0.140 0.000 1.051 91 K CA 1.216 57.451 56.287 -0.088 0.000 0.957 91 K CB -0.378 32.066 32.500 -0.094 0.000 0.738 91 K HN 0.190 nan 8.250 nan 0.000 0.447 92 A N 0.390 123.024 122.820 -0.310 0.000 2.067 92 A HA -0.022 4.298 4.320 0.000 0.000 0.219 92 A C 0.596 177.760 177.584 -0.699 0.000 1.158 92 A CA 0.826 52.551 52.037 -0.520 0.000 0.661 92 A CB -0.322 18.129 19.000 -0.916 0.000 0.801 92 A HN 0.213 nan 8.150 nan 0.000 0.452 93 F N -1.233 118.689 119.950 -0.048 0.000 2.550 93 F HA 0.324 4.851 4.527 0.000 0.000 0.348 93 F C -1.928 173.851 175.800 -0.035 0.000 1.219 93 F CA -1.873 56.098 58.000 -0.048 0.000 1.203 93 F CB 1.389 40.340 39.000 -0.082 0.000 1.436 93 F HN 0.019 nan 8.300 nan 0.000 0.541 94 P HA -0.200 nan 4.420 nan 0.000 0.217 94 P C 0.829 178.167 177.300 0.064 0.000 1.148 94 P CA 1.594 64.730 63.100 0.059 0.000 0.828 94 P CB 0.169 31.890 31.700 0.034 0.000 0.783 95 K N -1.226 119.223 120.400 0.081 0.000 2.417 95 K HA 0.315 4.635 4.320 0.000 0.000 0.196 95 K C 0.653 177.274 176.600 0.036 0.000 1.023 95 K CA -0.328 55.990 56.287 0.050 0.000 1.122 95 K CB 0.240 32.766 32.500 0.042 0.000 0.850 95 K HN 0.076 nan 8.250 nan 0.000 0.521 96 A N 1.761 124.615 122.820 0.056 0.000 2.371 96 A HA 0.288 4.608 4.320 0.000 0.000 0.257 96 A C -0.227 177.359 177.584 0.003 0.000 1.089 96 A CA -0.295 51.747 52.037 0.007 0.000 0.794 96 A CB 0.341 19.355 19.000 0.024 0.000 1.029 96 A HN 0.241 nan 8.150 nan 0.000 0.488 97 R N 0.794 121.283 120.500 -0.018 0.000 2.407 97 R HA 0.413 4.753 4.340 0.000 0.000 0.303 97 R C -0.227 176.067 176.300 -0.011 0.000 0.981 97 R CA -0.404 55.690 56.100 -0.010 0.000 0.905 97 R CB 1.401 31.693 30.300 -0.013 0.000 1.099 97 R HN 0.869 nan 8.270 nan 0.000 0.459 98 Q N 1.002 120.802 119.800 0.000 0.000 2.245 98 Q HA 0.554 4.894 4.340 0.000 0.000 0.256 98 Q C -0.838 175.166 176.000 0.007 0.000 0.942 98 Q CA -0.689 55.116 55.803 0.003 0.000 0.896 98 Q CB 1.941 30.686 28.738 0.012 0.000 1.272 98 Q HN 0.815 nan 8.270 nan 0.000 0.442 99 G N 0.763 109.566 108.800 0.005 0.000 2.574 99 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 99 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 99 G C -1.336 173.577 174.900 0.022 0.000 1.298 99 G CA -0.383 44.723 45.100 0.010 0.000 0.952 99 G HN 0.691 nan 8.290 nan 0.000 0.477 100 V N -1.126 118.816 119.914 0.047 0.000 2.925 100 V HA 0.885 5.005 4.120 0.000 0.000 0.311 100 V C -0.638 175.494 176.094 0.064 0.000 1.104 100 V CA -1.130 61.209 62.300 0.065 0.000 0.954 100 V CB 1.633 33.520 31.823 0.108 0.000 1.022 100 V HN 1.203 nan 8.190 nan 0.000 0.427 101 I N 1.087 121.665 120.570 0.014 0.000 2.571 101 I HA 0.823 4.993 4.170 0.000 0.000 0.286 101 I C 0.037 176.063 176.117 -0.152 0.000 1.134 101 I CA -0.656 60.609 61.300 -0.057 0.000 1.052 101 I CB 1.736 39.678 38.000 -0.096 0.000 1.237 101 I HN 0.903 nan 8.210 nan 0.000 0.435 102 G N 4.673 113.281 108.800 -0.319 0.000 2.339 102 G HA2 0.680 4.640 3.960 0.000 0.000 0.287 102 G HA3 0.680 4.640 3.960 0.000 0.000 0.287 102 G C -0.459 173.852 174.900 -0.980 0.000 1.163 102 G CA -0.293 44.382 45.100 -0.709 0.000 0.872 102 G HN 1.045 nan 8.290 nan 0.000 0.464 103 A N 1.954 124.510 122.820 -0.441 0.000 2.414 103 A HA 0.847 5.167 4.320 0.000 0.000 0.306 103 A C -0.242 177.386 177.584 0.073 0.000 1.054 103 A CA -0.601 51.315 52.037 -0.202 0.000 0.724 103 A CB 2.152 21.097 19.000 -0.091 0.000 1.267 103 A HN 1.112 nan 8.150 nan 0.000 0.418 104 S N 0.919 116.724 115.700 0.175 0.000 2.542 104 S HA 0.644 5.114 4.470 0.000 0.000 0.293 104 S C -0.415 174.296 174.600 0.184 0.000 1.089 104 S CA -0.766 57.566 58.200 0.221 0.000 0.961 104 S CB 0.973 64.344 63.200 0.285 0.000 1.062 104 S HN 0.687 nan 8.310 nan 0.000 0.483 105 R N 1.351 121.936 120.500 0.141 0.000 2.615 105 R HA 0.319 4.659 4.340 0.000 0.000 0.270 105 R C -0.177 176.191 176.300 0.114 0.000 1.081 105 R CA -0.354 55.814 56.100 0.114 0.000 1.154 105 R CB 0.502 30.852 30.300 0.083 0.000 1.063 105 R HN 0.638 nan 8.270 nan 0.000 0.519 106 V N -0.459 119.510 119.914 0.090 0.000 2.583 106 V HA 0.176 4.296 4.120 0.000 0.000 0.287 106 V C 0.664 176.785 176.094 0.046 0.000 1.051 106 V CA -0.756 61.586 62.300 0.070 0.000 1.010 106 V CB 1.057 32.912 31.823 0.055 0.000 0.988 106 V HN 0.730 nan 8.190 nan 0.000 0.478 107 E N 3.597 123.819 120.200 0.037 0.000 2.292 107 E HA 0.208 4.558 4.350 0.000 0.000 0.265 107 E C -1.195 175.413 176.600 0.012 0.000 1.093 107 E CA -0.235 56.178 56.400 0.022 0.000 0.922 107 E CB 1.114 30.824 29.700 0.016 0.000 1.001 107 E HN 0.663 nan 8.360 nan 0.000 0.444 108 V N 6.284 126.202 119.914 0.007 0.000 2.380 108 V HA 0.038 4.158 4.120 0.000 0.000 0.272 108 V C -0.353 175.737 176.094 -0.006 0.000 1.011 108 V CA -1.069 61.231 62.300 0.001 0.000 0.826 108 V CB 0.972 32.795 31.823 0.000 0.000 1.040 108 V HN 0.769 nan 8.190 nan 0.000 0.441 109 D N 2.871 123.268 120.400 -0.006 0.000 2.586 109 D HA 0.271 4.911 4.640 0.000 0.000 0.234 109 D C 0.555 176.847 176.300 -0.013 0.000 1.132 109 D CA 1.031 55.026 54.000 -0.009 0.000 0.860 109 D CB 1.186 41.982 40.800 -0.007 0.000 1.159 109 D HN 1.021 nan 8.370 nan 0.000 0.490 110 G N 2.264 111.054 108.800 -0.017 0.000 2.781 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.468 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.468 110 G C 0.457 175.339 174.900 -0.029 0.000 1.186 110 G CA -0.039 45.048 45.100 -0.021 0.000 1.220 110 G HN 0.550 nan 8.290 nan 0.000 0.564 111 K N 0.280 120.662 120.400 -0.031 0.000 2.169 111 K HA -0.239 4.081 4.320 0.000 0.000 0.213 111 K C 1.132 177.696 176.600 -0.060 0.000 1.050 111 K CA 2.138 58.400 56.287 -0.042 0.000 0.935 111 K CB -0.049 32.428 32.500 -0.038 0.000 0.722 111 K HN 0.749 nan 8.250 nan 0.000 0.468 112 E N 0.333 120.500 120.200 -0.054 0.000 2.415 112 E HA 0.059 4.409 4.350 0.000 0.000 0.262 112 E C -0.917 175.643 176.600 -0.068 0.000 1.038 112 E CA -0.280 56.081 56.400 -0.065 0.000 0.921 112 E CB 1.395 31.064 29.700 -0.052 0.000 0.950 112 E HN -0.070 nan 8.360 nan 0.000 0.438 113 V N 4.571 124.434 119.914 -0.086 0.000 2.350 113 V HA 0.229 4.349 4.120 0.000 0.000 0.285 113 V C -2.110 173.941 176.094 -0.071 0.000 1.014 113 V CA -1.942 60.312 62.300 -0.077 0.000 0.831 113 V CB 0.997 32.759 31.823 -0.101 0.000 1.000 113 V HN 0.621 nan 8.190 nan 0.000 0.433 114 P HA 0.132 nan 4.420 nan 0.000 0.266 114 P C 0.848 178.115 177.300 -0.054 0.000 1.195 114 P CA -0.216 62.857 63.100 -0.044 0.000 0.768 114 P CB 0.690 32.382 31.700 -0.014 0.000 0.838 115 K N 1.029 121.370 120.400 -0.097 0.000 2.097 115 K HA -0.045 4.275 4.320 0.000 0.000 0.206 115 K C 0.125 176.763 176.600 0.065 0.000 1.049 115 K CA 1.494 57.683 56.287 -0.163 0.000 0.933 115 K CB -0.200 32.060 32.500 -0.399 0.000 0.717 115 K HN 0.564 nan 8.250 nan 0.000 0.442 116 D N 0.762 121.213 120.400 0.085 0.000 2.362 116 D HA 0.375 5.015 4.640 0.000 0.000 0.247 116 D C 0.270 176.611 176.300 0.069 0.000 1.050 116 D CA -0.229 53.840 54.000 0.115 0.000 0.839 116 D CB 1.791 42.663 40.800 0.120 0.000 1.283 116 D HN -0.000 nan 8.370 nan 0.000 0.477 117 M N -0.695 118.948 119.600 0.071 0.000 2.562 117 M HA 0.388 4.868 4.480 0.000 0.000 0.281 117 M C -1.457 174.882 176.300 0.066 0.000 1.195 117 M CA -0.980 54.354 55.300 0.057 0.000 0.888 117 M CB 2.615 35.242 32.600 0.046 0.000 1.731 117 M HN -0.088 nan 8.290 nan 0.000 0.493 118 D N 1.195 121.632 120.400 0.061 0.000 2.357 118 D HA 0.574 5.214 4.640 0.000 0.000 0.242 118 D C -1.260 175.095 176.300 0.092 0.000 1.153 118 D CA 0.159 54.202 54.000 0.072 0.000 0.918 118 D CB 1.707 42.544 40.800 0.061 0.000 1.181 118 D HN 0.469 nan 8.370 nan 0.000 0.435 119 V N 3.033 123.014 119.914 0.111 0.000 2.686 119 V HA 0.108 4.228 4.120 0.000 0.000 0.306 119 V C -0.865 175.351 176.094 0.204 0.000 1.065 119 V CA -0.929 61.454 62.300 0.138 0.000 0.894 119 V CB 1.729 33.613 31.823 0.101 0.000 1.004 119 V HN 0.431 nan 8.190 nan 0.000 0.424 120 Y N 5.734 126.082 120.300 0.079 0.000 2.350 120 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 120 Y C -0.226 175.733 175.900 0.098 0.000 1.006 120 Y CA -1.502 56.655 58.100 0.096 0.000 1.166 120 Y CB 1.048 39.583 38.460 0.125 0.000 1.168 120 Y HN 0.538 nan 8.280 nan 0.000 0.502 121 I N 9.063 129.614 120.570 -0.032 0.000 2.306 121 I HA 0.062 4.232 4.170 0.000 0.000 0.288 121 I C -0.234 175.577 176.117 -0.510 0.000 1.036 121 I CA -0.497 60.633 61.300 -0.284 0.000 1.221 121 I CB 0.525 38.455 38.000 -0.116 0.000 1.385 121 I HN 0.750 nan 8.210 nan 0.000 0.472 122 Y N 5.827 125.731 120.300 -0.661 0.000 2.510 122 Y HA 0.258 4.808 4.550 0.000 0.000 0.273 122 Y C -0.194 175.647 175.900 -0.097 0.000 1.119 122 Y CA -0.449 57.321 58.100 -0.550 0.000 1.286 122 Y CB -0.216 37.878 38.460 -0.610 0.000 1.061 122 Y HN 0.404 nan 8.280 nan 0.000 0.542 123 Y N 1.643 121.691 120.300 -0.419 0.000 2.470 123 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 123 Y C -1.323 174.453 175.900 -0.208 0.000 1.021 123 Y CA -2.097 55.889 58.100 -0.190 0.000 1.025 123 Y CB 1.643 40.032 38.460 -0.119 0.000 1.266 123 Y HN -0.031 nan 8.280 nan 0.000 0.448 124 K N 5.418 125.408 120.400 -0.684 0.000 2.687 124 K HA 0.405 4.725 4.320 0.000 0.000 0.249 124 K C -2.016 174.283 176.600 -0.501 0.000 0.994 124 K CA -0.731 55.303 56.287 -0.421 0.000 0.913 124 K CB 0.990 33.343 32.500 -0.245 0.000 1.202 124 K HN 0.532 nan 8.250 nan 0.000 0.460 125 K N 5.545 125.750 120.400 -0.325 0.000 2.616 125 K HA 0.457 4.777 4.320 0.000 0.000 0.241 125 K C -1.479 175.086 176.600 -0.059 0.000 0.961 125 K CA -0.296 55.884 56.287 -0.178 0.000 0.942 125 K CB 0.697 33.182 32.500 -0.025 0.000 1.153 125 K HN 0.506 nan 8.250 nan 0.000 0.452 126 I N 4.974 125.505 120.570 -0.065 0.000 2.545 126 I HA 0.444 4.614 4.170 0.000 0.000 0.292 126 I C -1.914 174.185 176.117 -0.030 0.000 1.040 126 I CA -2.407 58.870 61.300 -0.039 0.000 1.068 126 I CB 1.954 39.927 38.000 -0.045 0.000 1.251 126 I HN 0.473 nan 8.210 nan 0.000 0.424 127 P HA 0.056 nan 4.420 nan 0.000 0.271 127 P C -1.008 176.281 177.300 -0.019 0.000 1.244 127 P CA -0.354 62.736 63.100 -0.016 0.000 0.793 127 P CB 0.388 32.080 31.700 -0.013 0.000 0.984 128 D N 1.145 121.536 120.400 -0.016 0.000 2.349 128 D HA 0.065 4.705 4.640 0.000 0.000 0.266 128 D C 0.279 176.569 176.300 -0.016 0.000 1.293 128 D CA 0.438 54.429 54.000 -0.015 0.000 0.926 128 D CB -0.016 40.777 40.800 -0.012 0.000 1.090 128 D HN 0.224 nan 8.370 nan 0.000 0.502 129 I N 3.147 123.707 120.570 -0.016 0.000 2.436 129 I HA 0.019 4.189 4.170 0.000 0.000 0.289 129 I C 1.107 177.217 176.117 -0.012 0.000 1.083 129 I CA -0.100 61.191 61.300 -0.015 0.000 1.372 129 I CB 0.385 38.377 38.000 -0.014 0.000 1.408 129 I HN -0.033 nan 8.210 nan 0.000 0.516 130 R N 5.136 125.629 120.500 -0.012 0.000 2.298 130 R HA 0.408 4.748 4.340 0.000 0.000 0.310 130 R C 0.141 176.436 176.300 -0.008 0.000 1.068 130 R CA -0.447 55.648 56.100 -0.009 0.000 0.957 130 R CB 0.936 31.230 30.300 -0.010 0.000 1.003 130 R HN 0.743 nan 8.270 nan 0.000 0.454 131 A N 3.364 126.180 122.820 -0.006 0.000 2.520 131 A HA 0.064 4.384 4.320 0.000 0.000 0.245 131 A C 0.276 177.857 177.584 -0.006 0.000 1.072 131 A CA -0.010 52.024 52.037 -0.005 0.000 0.761 131 A CB 0.171 19.167 19.000 -0.006 0.000 1.004 131 A HN 0.791 nan 8.150 nan 0.000 0.499 132 K N 0.448 120.845 120.400 -0.005 0.000 3.209 132 K HA -0.170 4.150 4.320 0.000 0.000 0.289 132 K C 0.571 177.170 176.600 -0.003 0.000 1.191 132 K CA 1.273 57.557 56.287 -0.004 0.000 0.851 132 K CB -2.276 30.219 32.500 -0.008 0.000 1.242 132 K HN 0.679 nan 8.250 nan 0.000 0.480 133 V N -1.015 118.897 119.914 -0.004 0.000 3.177 133 V HA 0.059 4.179 4.120 0.000 0.000 0.219 133 V C 0.602 176.690 176.094 -0.010 0.000 1.344 133 V CA 0.306 62.603 62.300 -0.005 0.000 1.324 133 V CB 0.428 32.246 31.823 -0.007 0.000 1.165 133 V HN 0.090 nan 8.190 nan 0.000 0.510 134 D N 2.078 122.470 120.400 -0.013 0.000 2.341 134 D HA 0.212 4.852 4.640 0.000 0.000 0.245 134 D C -0.464 175.826 176.300 -0.017 0.000 1.106 134 D CA 0.247 54.233 54.000 -0.023 0.000 0.905 134 D CB 0.507 41.292 40.800 -0.026 0.000 1.202 134 D HN 0.262 nan 8.370 nan 0.000 0.426 135 N N 0.756 119.436 118.700 -0.033 0.000 2.424 135 N HA 0.219 4.959 4.740 0.000 0.000 0.271 135 N C -0.828 174.672 175.510 -0.016 0.000 0.985 135 N CA -0.423 52.629 53.050 0.004 0.000 0.921 135 N CB 2.175 40.665 38.487 0.005 0.000 1.149 135 N HN 0.064 nan 8.380 nan 0.000 0.492 136 V N 4.221 124.155 119.914 0.033 0.000 2.370 136 V HA 0.411 4.531 4.120 0.000 0.000 0.279 136 V C 0.399 176.526 176.094 0.054 0.000 1.029 136 V CA -0.538 61.768 62.300 0.010 0.000 0.870 136 V CB 0.984 32.810 31.823 0.004 0.000 0.984 136 V HN 0.503 nan 8.190 nan 0.000 0.451 137 I N 6.212 126.773 120.570 -0.014 0.000 2.354 137 I HA 0.481 4.651 4.170 0.000 0.000 0.292 137 I C -0.441 175.673 176.117 -0.005 0.000 0.989 137 I CA -0.320 60.974 61.300 -0.010 0.000 1.188 137 I CB 1.636 39.549 38.000 -0.144 0.000 1.342 137 I HN 0.434 nan 8.210 nan 0.000 0.457 138 I N 6.302 126.885 120.570 0.022 0.000 2.437 138 I HA 0.421 4.591 4.170 0.000 0.000 0.279 138 I C 0.276 176.406 176.117 0.022 0.000 1.028 138 I CA -0.427 60.880 61.300 0.012 0.000 1.142 138 I CB 1.466 39.468 38.000 0.003 0.000 1.266 138 I HN 0.574 nan 8.210 nan 0.000 0.461 139 A N 4.414 127.243 122.820 0.015 0.000 2.340 139 A HA 0.583 4.903 4.320 0.000 0.000 0.268 139 A C -0.531 177.073 177.584 0.032 0.000 1.100 139 A CA -0.016 52.034 52.037 0.021 0.000 0.803 139 A CB 0.636 19.642 19.000 0.011 0.000 1.043 139 A HN 0.711 nan 8.150 nan 0.000 0.488 140 D N 1.896 122.321 120.400 0.042 0.000 2.369 140 D HA 0.326 4.966 4.640 0.000 0.000 0.212 140 D C -2.389 173.945 176.300 0.057 0.000 1.326 140 D CA -0.957 53.074 54.000 0.052 0.000 0.933 140 D CB 1.403 42.234 40.800 0.053 0.000 1.516 140 D HN 0.070 nan 8.370 nan 0.000 0.557 141 P HA -0.112 nan 4.420 nan 0.000 0.217 141 P C 0.061 177.400 177.300 0.066 0.000 1.158 141 P CA 1.543 64.678 63.100 0.058 0.000 0.887 141 P CB 0.177 31.924 31.700 0.077 0.000 0.792 142 M N -1.489 118.157 119.600 0.076 0.000 2.224 142 M HA 0.295 4.775 4.480 0.000 0.000 0.281 142 M C -0.954 175.398 176.300 0.087 0.000 1.025 142 M CA -0.358 54.990 55.300 0.080 0.000 0.954 142 M CB 2.689 35.338 32.600 0.083 0.000 1.639 142 M HN -0.281 nan 8.290 nan 0.000 0.461 143 I N 2.366 122.989 120.570 0.088 0.000 2.310 143 I HA 0.349 4.519 4.170 0.000 0.000 0.287 143 I C 0.785 176.969 176.117 0.113 0.000 1.073 143 I CA -0.088 61.269 61.300 0.095 0.000 1.216 143 I CB 1.197 39.248 38.000 0.085 0.000 1.415 143 I HN 0.895 nan 8.210 nan 0.000 0.480 144 A N 4.257 127.151 122.820 0.124 0.000 1.922 144 A HA -0.012 4.308 4.320 0.000 0.000 0.216 144 A C 2.000 179.698 177.584 0.190 0.000 1.370 144 A CA 1.277 53.397 52.037 0.138 0.000 0.627 144 A CB -0.542 18.533 19.000 0.123 0.000 1.060 144 A HN 0.596 nan 8.150 nan 0.000 0.487 145 T N -4.072 110.587 114.554 0.175 0.000 3.081 145 T HA 0.451 4.801 4.350 0.000 0.000 0.250 145 T C 1.088 175.953 174.700 0.275 0.000 1.100 145 T CA 1.181 63.437 62.100 0.260 0.000 1.038 145 T CB 0.418 69.368 68.868 0.136 0.000 0.962 145 T HN 1.875 nan 8.240 nan 0.000 0.516 146 A N 0.624 123.547 122.820 0.172 0.000 3.413 146 A HA -0.268 4.052 4.320 0.000 0.000 0.268 146 A C 1.924 179.572 177.584 0.106 0.000 1.128 146 A CA 1.421 53.528 52.037 0.117 0.000 1.062 146 A CB -2.643 16.406 19.000 0.081 0.000 1.121 146 A HN 0.571 nan 8.150 nan 0.000 0.895 147 S N -0.897 114.875 115.700 0.119 0.000 2.365 147 S HA -0.195 4.275 4.470 0.000 0.000 0.225 147 S C 1.919 176.569 174.600 0.084 0.000 1.039 147 S CA 2.261 60.523 58.200 0.102 0.000 1.033 147 S CB -0.461 62.797 63.200 0.097 0.000 0.887 147 S HN 0.869 nan 8.310 nan 0.000 0.447 148 T N 2.239 116.839 114.554 0.077 0.000 2.777 148 T HA 0.010 4.360 4.350 0.000 0.000 0.266 148 T C 1.881 176.608 174.700 0.046 0.000 1.040 148 T CA 1.003 63.139 62.100 0.060 0.000 1.141 148 T CB -0.234 68.669 68.868 0.058 0.000 0.868 148 T HN 0.176 nan 8.240 nan 0.000 0.444 149 M N 0.773 120.401 119.600 0.048 0.000 2.117 149 M HA 0.030 4.510 4.480 0.000 0.000 0.262 149 M C 2.274 178.588 176.300 0.024 0.000 1.065 149 M CA 1.344 56.660 55.300 0.028 0.000 1.114 149 M CB -1.303 31.316 32.600 0.032 0.000 1.361 149 M HN 0.262 nan 8.290 nan 0.000 0.408 150 L N -0.653 120.608 121.223 0.063 0.000 2.012 150 L HA -0.261 4.079 4.340 0.000 0.000 0.210 150 L C 2.532 179.452 176.870 0.084 0.000 1.073 150 L CA 1.268 56.170 54.840 0.104 0.000 0.748 150 L CB -0.673 41.460 42.059 0.124 0.000 0.891 150 L HN 0.199 nan 8.230 nan 0.000 0.431 151 K N 0.011 120.451 120.400 0.067 0.000 2.009 151 K HA -0.162 4.158 4.320 0.000 0.000 0.210 151 K C 1.835 178.452 176.600 0.029 0.000 1.049 151 K CA 1.559 57.881 56.287 0.057 0.000 0.929 151 K CB -0.536 31.998 32.500 0.057 0.000 0.714 151 K HN 0.048 nan 8.250 nan 0.000 0.440 152 V N 0.926 120.843 119.914 0.006 0.000 2.407 152 V HA -0.227 3.893 4.120 0.000 0.000 0.248 152 V C 2.277 178.342 176.094 -0.047 0.000 1.055 152 V CA 1.656 63.943 62.300 -0.022 0.000 1.049 152 V CB -0.411 31.396 31.823 -0.027 0.000 0.662 152 V HN 0.272 nan 8.190 nan 0.000 0.455 153 L N -0.027 121.147 121.223 -0.081 0.000 2.017 153 L HA -0.230 4.110 4.340 0.000 0.000 0.208 153 L C 2.652 179.445 176.870 -0.128 0.000 1.073 153 L CA 2.168 56.886 54.840 -0.203 0.000 0.745 153 L CB -0.683 41.117 42.059 -0.432 0.000 0.894 153 L HN 0.440 nan 8.230 nan 0.000 0.432 154 E N -0.079 120.124 120.200 0.005 0.000 2.233 154 E HA -0.269 4.081 4.350 0.000 0.000 0.199 154 E C 1.799 178.430 176.600 0.051 0.000 1.004 154 E CA 1.321 57.779 56.400 0.097 0.000 0.819 154 E CB 0.205 29.977 29.700 0.119 0.000 0.738 154 E HN 0.453 nan 8.360 nan 0.000 0.478 155 E N -0.187 120.020 120.200 0.011 0.000 2.099 155 E HA -0.046 4.304 4.350 0.000 0.000 0.191 155 E C 2.299 178.894 176.600 -0.008 0.000 0.962 155 E CA 0.633 57.035 56.400 0.002 0.000 0.826 155 E CB -0.164 29.529 29.700 -0.013 0.000 0.788 155 E HN 0.158 nan 8.360 nan 0.000 0.461 156 V N 1.631 121.528 119.914 -0.030 0.000 2.287 156 V HA -0.226 3.894 4.120 0.000 0.000 0.248 156 V C 2.603 178.690 176.094 -0.010 0.000 1.053 156 V CA 1.474 63.755 62.300 -0.031 0.000 1.027 156 V CB -0.592 31.198 31.823 -0.055 0.000 0.646 156 V HN 0.049 nan 8.190 nan 0.000 0.447 157 V N -0.214 119.693 119.914 -0.011 0.000 2.469 157 V HA -0.306 3.814 4.120 0.000 0.000 0.251 157 V C 2.311 178.442 176.094 0.061 0.000 1.064 157 V CA 1.960 64.293 62.300 0.055 0.000 1.066 157 V CB -0.876 31.019 31.823 0.119 0.000 0.667 157 V HN 0.573 nan 8.190 nan 0.000 0.461 158 K N 0.444 120.871 120.400 0.046 0.000 2.442 158 K HA -0.069 4.251 4.320 0.000 0.000 0.199 158 K C 1.809 178.420 176.600 0.020 0.000 1.044 158 K CA 1.203 57.511 56.287 0.036 0.000 0.941 158 K CB -0.248 32.269 32.500 0.028 0.000 0.759 158 K HN 0.527 nan 8.250 nan 0.000 0.472 159 A N 1.065 123.894 122.820 0.015 0.000 2.308 159 A HA 0.033 4.353 4.320 0.000 0.000 0.217 159 A C -0.177 177.411 177.584 0.006 0.000 1.216 159 A CA -0.287 51.753 52.037 0.006 0.000 0.864 159 A CB 0.020 19.020 19.000 -0.001 0.000 0.902 159 A HN 0.311 nan 8.150 nan 0.000 0.499 160 N N -0.567 118.141 118.700 0.013 0.000 2.671 160 N HA -0.104 4.636 4.740 0.000 0.000 0.261 160 N C -2.974 172.540 175.510 0.008 0.000 1.053 160 N CA 0.856 53.909 53.050 0.005 0.000 0.732 160 N CB -1.184 37.299 38.487 -0.007 0.000 0.887 160 N HN 0.280 nan 8.380 nan 0.000 0.546 161 P HA 0.090 nan 4.420 nan 0.000 0.275 161 P C 1.065 178.380 177.300 0.025 0.000 1.227 161 P CA -0.381 62.731 63.100 0.021 0.000 0.781 161 P CB 0.978 32.697 31.700 0.031 0.000 0.906 162 K N 2.377 122.785 120.400 0.014 0.000 2.152 162 K HA -0.138 4.182 4.320 0.000 0.000 0.206 162 K C 0.518 177.135 176.600 0.028 0.000 1.048 162 K CA 1.493 57.789 56.287 0.015 0.000 0.933 162 K CB 0.143 32.647 32.500 0.008 0.000 0.721 162 K HN 0.322 nan 8.250 nan 0.000 0.447 163 R N -0.682 119.831 120.500 0.021 0.000 2.692 163 R HA 0.426 4.766 4.340 0.000 0.000 0.269 163 R C -1.762 174.527 176.300 -0.017 0.000 1.030 163 R CA -0.600 55.490 56.100 -0.016 0.000 0.882 163 R CB 1.344 31.547 30.300 -0.162 0.000 1.250 163 R HN 0.009 nan 8.270 nan 0.000 0.465 164 I N 3.188 123.726 120.570 -0.052 0.000 2.499 164 I HA 0.376 4.546 4.170 0.000 0.000 0.288 164 I C -1.320 174.748 176.117 -0.082 0.000 1.048 164 I CA -0.728 60.564 61.300 -0.013 0.000 1.062 164 I CB 1.765 39.770 38.000 0.009 0.000 1.238 164 I HN 0.548 nan 8.210 nan 0.000 0.426 165 Y N 5.951 126.262 120.300 0.018 0.000 2.468 165 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 165 Y C -0.088 175.835 175.900 0.038 0.000 1.021 165 Y CA -0.769 57.368 58.100 0.062 0.000 1.079 165 Y CB 2.095 40.500 38.460 -0.091 0.000 1.226 165 Y HN 0.298 nan 8.280 nan 0.000 0.460 166 I N 3.170 123.902 120.570 0.270 0.000 2.439 166 I HA 0.380 4.550 4.170 0.000 0.000 0.285 166 I C -1.301 174.934 176.117 0.196 0.000 1.021 166 I CA -0.842 60.556 61.300 0.164 0.000 1.091 166 I CB 1.568 39.638 38.000 0.116 0.000 1.242 166 I HN 0.238 nan 8.210 nan 0.000 0.439 167 V N 5.445 125.429 119.914 0.115 0.000 2.384 167 V HA 0.571 4.691 4.120 0.000 0.000 0.287 167 V C -0.014 176.131 176.094 0.084 0.000 1.020 167 V CA -0.310 62.053 62.300 0.104 0.000 0.850 167 V CB 1.666 33.495 31.823 0.010 0.000 0.987 167 V HN 0.856 nan 8.190 nan 0.000 0.436 168 S N 4.998 120.759 115.700 0.102 0.000 2.564 168 S HA 0.635 5.105 4.470 0.000 0.000 0.274 168 S C 0.333 174.974 174.600 0.068 0.000 1.124 168 S CA -0.823 57.423 58.200 0.076 0.000 0.869 168 S CB 1.933 65.183 63.200 0.083 0.000 1.105 168 S HN 0.232 nan 8.310 nan 0.000 0.472 169 I N 1.174 121.771 120.570 0.044 0.000 2.188 169 I HA 0.260 4.430 4.170 0.000 0.000 0.237 169 I C 0.957 177.099 176.117 0.041 0.000 1.073 169 I CA 1.042 62.358 61.300 0.026 0.000 1.359 169 I CB -0.978 37.019 38.000 -0.006 0.000 1.083 169 I HN 0.628 nan 8.210 nan 0.000 0.412 170 I N -0.422 120.176 120.570 0.048 0.000 2.797 170 I HA 0.338 4.508 4.170 0.000 0.000 0.307 170 I C -0.346 175.810 176.117 0.066 0.000 1.033 170 I CA -0.220 61.112 61.300 0.054 0.000 1.071 170 I CB 2.026 40.056 38.000 0.050 0.000 1.255 170 I HN -0.014 nan 8.210 nan 0.000 0.445 171 S N 1.493 117.234 115.700 0.068 0.000 2.533 171 S HA 0.365 4.835 4.470 0.000 0.000 0.271 171 S C -0.627 174.021 174.600 0.078 0.000 1.143 171 S CA -0.802 57.444 58.200 0.077 0.000 0.891 171 S CB 1.983 65.227 63.200 0.073 0.000 1.105 171 S HN 0.742 nan 8.310 nan 0.000 0.468 172 S N 1.335 117.093 115.700 0.098 0.000 2.632 172 S HA 0.374 4.844 4.470 0.000 0.000 0.267 172 S C 0.843 175.507 174.600 0.107 0.000 1.276 172 S CA -0.604 57.661 58.200 0.108 0.000 0.998 172 S CB 0.695 63.981 63.200 0.143 0.000 0.953 172 S HN 0.754 nan 8.310 nan 0.000 0.547 173 E N -0.105 120.157 120.200 0.102 0.000 2.077 173 E HA -0.167 4.183 4.350 0.000 0.000 0.193 173 E C 1.534 178.192 176.600 0.096 0.000 0.989 173 E CA 1.364 57.812 56.400 0.081 0.000 0.800 173 E CB -0.333 29.411 29.700 0.073 0.000 0.746 173 E HN 0.804 nan 8.360 nan 0.000 0.452 174 Y N 1.029 121.342 120.300 0.022 0.000 2.040 174 Y HA -0.269 4.281 4.550 0.000 0.000 0.275 174 Y C 2.325 178.240 175.900 0.025 0.000 1.171 174 Y CA 2.152 60.265 58.100 0.021 0.000 1.123 174 Y CB -0.801 37.673 38.460 0.023 0.000 0.963 174 Y HN 0.013 nan 8.280 nan 0.000 0.493 175 G N -0.836 108.040 108.800 0.126 0.000 2.422 175 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 175 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 175 G C 1.697 176.576 174.900 -0.034 0.000 1.146 175 G CA 1.365 46.484 45.100 0.031 0.000 0.769 175 G HN 0.399 nan 8.290 nan 0.000 0.547 176 V N 1.608 121.518 119.914 -0.007 0.000 2.295 176 V HA -0.228 3.892 4.120 0.000 0.000 0.246 176 V C 2.653 178.712 176.094 -0.058 0.000 1.049 176 V CA 1.941 64.233 62.300 -0.014 0.000 1.024 176 V CB -0.470 31.355 31.823 0.005 0.000 0.648 176 V HN 0.540 nan 8.190 nan 0.000 0.447 177 N N 0.624 119.267 118.700 -0.094 0.000 2.244 177 N HA -0.214 4.526 4.740 0.000 0.000 0.183 177 N C 1.941 177.349 175.510 -0.170 0.000 1.016 177 N CA 1.619 54.595 53.050 -0.122 0.000 0.866 177 N CB -0.006 38.407 38.487 -0.124 0.000 0.980 177 N HN 0.525 nan 8.380 nan 0.000 0.430 178 K N 0.324 120.571 120.400 -0.256 0.000 2.217 178 K HA 0.069 4.389 4.320 0.000 0.000 0.202 178 K C 2.056 178.598 176.600 -0.097 0.000 1.051 178 K CA 0.486 56.630 56.287 -0.238 0.000 0.952 178 K CB 0.144 32.433 32.500 -0.352 0.000 0.736 178 K HN 0.175 nan 8.250 nan 0.000 0.453 179 I N 0.404 120.943 120.570 -0.052 0.000 2.270 179 I HA -0.198 3.972 4.170 0.000 0.000 0.239 179 I C 1.879 178.009 176.117 0.021 0.000 1.080 179 I CA 0.813 62.129 61.300 0.028 0.000 1.383 179 I CB -0.102 37.910 38.000 0.019 0.000 1.097 179 I HN 0.103 nan 8.210 nan 0.000 0.420 180 L N 0.011 121.213 121.223 -0.034 0.000 2.275 180 L HA -0.137 4.203 4.340 0.000 0.000 0.215 180 L C 2.591 179.423 176.870 -0.065 0.000 1.119 180 L CA 0.791 55.596 54.840 -0.057 0.000 0.790 180 L CB -0.447 41.575 42.059 -0.062 0.000 0.919 180 L HN 0.240 nan 8.230 nan 0.000 0.443 181 S N -0.140 115.515 115.700 -0.076 0.000 2.453 181 S HA -0.163 4.307 4.470 0.000 0.000 0.231 181 S C 1.966 176.494 174.600 -0.119 0.000 1.005 181 S CA 1.196 59.344 58.200 -0.087 0.000 0.949 181 S CB 0.144 63.286 63.200 -0.096 0.000 0.774 181 S HN 0.404 nan 8.310 nan 0.000 0.510 182 K N -1.022 119.272 120.400 -0.177 0.000 2.313 182 K HA 0.139 4.459 4.320 0.000 0.000 0.197 182 K C -0.751 175.520 176.600 -0.548 0.000 1.061 182 K CA 0.250 56.300 56.287 -0.395 0.000 0.980 182 K CB 0.314 32.493 32.500 -0.534 0.000 0.888 182 K HN 0.420 nan 8.250 nan 0.000 0.502 183 Y N 0.157 120.381 120.300 -0.126 0.000 2.628 183 Y HA 0.316 4.866 4.550 0.000 0.000 0.354 183 Y C -2.363 173.245 175.900 -0.486 0.000 1.061 183 Y CA -2.221 55.636 58.100 -0.404 0.000 1.251 183 Y CB 1.729 39.743 38.460 -0.744 0.000 1.098 183 Y HN 0.071 nan 8.280 nan 0.000 0.626 184 P HA -0.069 nan 4.420 nan 0.000 0.237 184 P C 0.903 178.199 177.300 -0.006 0.000 1.178 184 P CA 0.923 64.010 63.100 -0.022 0.000 0.766 184 P CB -0.163 31.565 31.700 0.047 0.000 0.876 185 F N -2.573 117.393 119.950 0.025 0.000 2.743 185 F HA 0.271 4.798 4.527 0.000 0.000 0.297 185 F C 0.847 176.651 175.800 0.006 0.000 1.131 185 F CA -0.544 57.456 58.000 -0.000 0.000 1.426 185 F CB -0.971 38.060 39.000 0.050 0.000 1.116 185 F HN -0.300 nan 8.300 nan 0.000 0.583 186 I N 1.676 121.983 120.570 -0.439 0.000 2.533 186 I HA -0.070 4.100 4.170 0.000 0.000 0.284 186 I C -0.557 175.531 176.117 -0.049 0.000 1.109 186 I CA -0.214 60.951 61.300 -0.225 0.000 1.412 186 I CB 0.266 38.072 38.000 -0.324 0.000 1.396 186 I HN 0.051 nan 8.210 nan 0.000 0.543 187 Y N 6.975 127.234 120.300 -0.068 0.000 2.585 187 Y HA 0.162 4.712 4.550 0.000 0.000 0.354 187 Y C 0.124 176.184 175.900 0.266 0.000 1.024 187 Y CA -0.593 57.576 58.100 0.116 0.000 1.321 187 Y CB 0.481 38.949 38.460 0.013 0.000 1.151 187 Y HN 0.381 nan 8.280 nan 0.000 0.525 188 L N 6.098 127.497 121.223 0.294 0.000 2.288 188 L HA 0.435 4.775 4.340 0.000 0.000 0.283 188 L C -1.385 175.661 176.870 0.294 0.000 1.072 188 L CA -0.628 54.374 54.840 0.269 0.000 0.862 188 L CB -0.769 41.361 42.059 0.118 0.000 1.245 188 L HN 0.240 nan 8.230 nan 0.000 0.432 189 F N 3.323 123.381 119.950 0.180 0.000 2.420 189 F HA 0.605 5.133 4.527 0.000 0.000 0.352 189 F C 0.943 176.807 175.800 0.106 0.000 1.108 189 F CA -0.021 58.069 58.000 0.151 0.000 1.162 189 F CB 1.504 40.553 39.000 0.081 0.000 1.118 189 F HN 0.453 nan 8.300 nan 0.000 0.510 190 T N 2.166 116.867 114.554 0.244 0.000 2.864 190 T HA 0.471 4.821 4.350 0.000 0.000 0.299 190 T C 0.387 175.165 174.700 0.130 0.000 1.166 190 T CA -0.541 61.655 62.100 0.159 0.000 1.007 190 T CB 1.494 70.429 68.868 0.113 0.000 1.219 190 T HN 0.199 nan 8.240 nan 0.000 0.506 191 V N 1.266 121.235 119.914 0.092 0.000 2.685 191 V HA 0.562 4.682 4.120 0.000 0.000 0.244 191 V C 0.974 177.101 176.094 0.056 0.000 1.054 191 V CA 1.137 63.479 62.300 0.071 0.000 1.076 191 V CB -0.060 31.789 31.823 0.045 0.000 0.725 191 V HN 0.981 nan 8.190 nan 0.000 0.467 192 A N -0.387 122.463 122.820 0.051 0.000 2.547 192 A HA 0.754 5.074 4.320 0.000 0.000 0.297 192 A C -1.238 176.373 177.584 0.045 0.000 1.056 192 A CA -0.422 51.640 52.037 0.042 0.000 0.688 192 A CB 1.405 20.425 19.000 0.033 0.000 1.282 192 A HN 0.153 nan 8.150 nan 0.000 0.400 193 I N 2.190 122.784 120.570 0.041 0.000 2.339 193 I HA 0.290 4.460 4.170 0.000 0.000 0.290 193 I C -0.873 175.269 176.117 0.042 0.000 0.994 193 I CA -0.578 60.749 61.300 0.044 0.000 1.191 193 I CB 1.654 39.676 38.000 0.037 0.000 1.343 193 I HN 0.539 nan 8.210 nan 0.000 0.458 194 D N 7.891 128.320 120.400 0.048 0.000 2.229 194 D HA 0.269 4.909 4.640 0.000 0.000 0.249 194 D C -1.626 174.704 176.300 0.050 0.000 1.027 194 D CA -1.707 52.321 54.000 0.046 0.000 0.923 194 D CB 1.738 42.567 40.800 0.047 0.000 1.174 194 D HN 0.165 nan 8.370 nan 0.000 0.443 195 P HA -0.116 nan 4.420 nan 0.000 0.205 195 P C 0.075 177.406 177.300 0.050 0.000 1.181 195 P CA 1.464 64.590 63.100 0.043 0.000 0.933 195 P CB 0.354 32.074 31.700 0.033 0.000 0.775 196 E N -1.003 119.223 120.200 0.044 0.000 2.303 196 E HA 0.545 4.895 4.350 0.000 0.000 0.254 196 E C -0.268 176.357 176.600 0.041 0.000 0.979 196 E CA -0.743 55.680 56.400 0.038 0.000 0.843 196 E CB 0.865 30.580 29.700 0.025 0.000 1.245 196 E HN 0.030 nan 8.360 nan 0.000 0.413 197 L N 1.947 123.181 121.223 0.019 0.000 2.385 197 L HA 0.293 4.633 4.340 0.000 0.000 0.273 197 L C 0.026 176.897 176.870 0.001 0.000 0.990 197 L CA -1.076 53.775 54.840 0.019 0.000 0.821 197 L CB 1.624 43.669 42.059 -0.023 0.000 1.279 197 L HN 0.503 nan 8.230 nan 0.000 0.412 198 N N 1.784 120.500 118.700 0.027 0.000 2.379 198 N HA 0.068 4.808 4.740 0.000 0.000 0.260 198 N C 0.294 175.777 175.510 -0.045 0.000 1.254 198 N CA -0.476 52.578 53.050 0.006 0.000 0.958 198 N CB 0.446 38.960 38.487 0.045 0.000 1.208 198 N HN 0.454 nan 8.380 nan 0.000 0.532 199 N N -0.179 118.488 118.700 -0.055 0.000 2.513 199 N HA -0.108 4.633 4.740 0.000 0.000 0.187 199 N C 0.071 175.502 175.510 -0.132 0.000 1.056 199 N CA 0.864 53.865 53.050 -0.082 0.000 0.907 199 N CB 0.035 38.485 38.487 -0.061 0.000 0.954 199 N HN 0.584 nan 8.380 nan 0.000 0.445 200 K N -0.301 119.979 120.400 -0.200 0.000 2.437 200 K HA 0.175 4.495 4.320 0.000 0.000 0.205 200 K C 0.684 176.990 176.600 -0.489 0.000 1.026 200 K CA 0.038 56.102 56.287 -0.372 0.000 1.153 200 K CB 0.632 32.816 32.500 -0.527 0.000 0.863 200 K HN 0.037 nan 8.250 nan 0.000 0.502 201 G N 1.536 110.184 108.800 -0.254 0.000 2.176 201 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 201 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 201 G C -0.382 174.520 174.900 0.003 0.000 1.024 201 G CA -0.044 44.972 45.100 -0.139 0.000 0.755 201 G HN 0.437 nan 8.290 nan 0.000 0.507 202 Y N -0.595 119.702 120.300 -0.006 0.000 2.330 202 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 202 Y C 1.419 177.322 175.900 0.006 0.000 1.036 202 Y CA -1.475 56.626 58.100 0.002 0.000 1.125 202 Y CB 1.102 39.560 38.460 -0.003 0.000 1.194 202 Y HN 0.060 nan 8.280 nan 0.000 0.469 203 I N 4.732 125.414 120.570 0.187 0.000 2.634 203 I HA 0.026 4.196 4.170 0.000 0.000 0.284 203 I C -0.457 175.709 176.117 0.083 0.000 1.124 203 I CA 0.208 61.573 61.300 0.108 0.000 1.417 203 I CB 0.525 38.577 38.000 0.087 0.000 1.396 203 I HN 0.376 nan 8.210 nan 0.000 0.571 204 L N 7.609 128.871 121.223 0.065 0.000 2.356 204 L HA 0.323 4.663 4.340 0.000 0.000 0.277 204 L C -1.867 175.026 176.870 0.039 0.000 0.996 204 L CA -1.462 53.407 54.840 0.048 0.000 0.822 204 L CB 1.866 43.953 42.059 0.047 0.000 1.256 204 L HN 0.326 nan 8.230 nan 0.000 0.413 205 P HA -0.059 nan 4.420 nan 0.000 0.219 205 P C 0.953 178.262 177.300 0.015 0.000 1.150 205 P CA 0.991 64.104 63.100 0.022 0.000 0.814 205 P CB 0.254 31.965 31.700 0.018 0.000 0.787 206 G N 0.429 109.242 108.800 0.022 0.000 2.591 206 G HA2 -0.181 3.779 3.960 0.000 0.000 0.278 206 G HA3 -0.181 3.779 3.960 0.000 0.000 0.278 206 G C -0.174 174.728 174.900 0.003 0.000 1.293 206 G CA 0.398 45.508 45.100 0.017 0.000 0.930 206 G HN 0.429 nan 8.290 nan 0.000 0.562 207 L N -2.869 118.347 121.223 -0.013 0.000 3.443 207 L HA 0.695 5.035 4.340 0.000 0.000 0.339 207 L C 1.100 177.913 176.870 -0.094 0.000 1.326 207 L CA 0.766 55.605 54.840 -0.002 0.000 0.920 207 L CB 0.239 42.359 42.059 0.101 0.000 1.364 207 L HN 2.737 nan 8.230 nan 0.000 0.612 208 G N 0.650 109.328 108.800 -0.203 0.000 2.525 208 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 208 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 208 G C -0.721 173.912 174.900 -0.446 0.000 1.238 208 G CA 0.353 45.217 45.100 -0.393 0.000 0.926 208 G HN 0.573 nan 8.290 nan 0.000 0.574 209 D N 0.745 120.888 120.400 -0.428 0.000 2.359 209 D HA 0.675 5.316 4.640 0.000 0.000 0.230 209 D C 1.290 177.452 176.300 -0.231 0.000 1.118 209 D CA 0.927 54.766 54.000 -0.269 0.000 0.844 209 D CB 0.976 41.674 40.800 -0.170 0.000 1.059 209 D HN 0.902 nan 8.370 nan 0.000 0.493 210 A N 3.218 125.956 122.820 -0.135 0.000 1.986 210 A HA -0.117 4.203 4.320 0.000 0.000 0.220 210 A C 2.067 179.510 177.584 -0.234 0.000 1.171 210 A CA 1.889 53.840 52.037 -0.143 0.000 0.640 210 A CB -0.823 18.203 19.000 0.044 0.000 0.811 210 A HN 0.665 nan 8.150 nan 0.000 0.451 211 G N -0.324 108.416 108.800 -0.099 0.000 2.404 211 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 211 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 211 G C 1.178 176.027 174.900 -0.085 0.000 1.174 211 G CA 1.073 46.171 45.100 -0.002 0.000 0.780 211 G HN 0.524 nan 8.290 nan 0.000 0.537 212 D N 0.311 120.632 120.400 -0.131 0.000 2.183 212 D HA -0.044 4.596 4.640 0.000 0.000 0.203 212 D C 2.605 178.724 176.300 -0.301 0.000 0.969 212 D CA 0.397 54.309 54.000 -0.148 0.000 0.842 212 D CB -0.040 40.682 40.800 -0.129 0.000 0.957 212 D HN 0.067 nan 8.370 nan 0.000 0.484 213 R N 0.802 120.983 120.500 -0.532 0.000 2.115 213 R HA 0.049 4.389 4.340 0.000 0.000 0.230 213 R C 1.892 177.657 176.300 -0.892 0.000 1.111 213 R CA 0.692 56.250 56.100 -0.902 0.000 0.976 213 R CB -0.473 28.817 30.300 -1.683 0.000 0.870 213 R HN 0.143 nan 8.270 nan 0.000 0.445 214 A N -1.134 121.223 122.820 -0.772 0.000 2.115 214 A HA 0.199 4.519 4.320 0.000 0.000 0.211 214 A C 1.086 178.258 177.584 -0.686 0.000 1.169 214 A CA 0.148 51.767 52.037 -0.697 0.000 0.787 214 A CB 0.183 18.604 19.000 -0.965 0.000 0.858 214 A HN 0.241 nan 8.150 nan 0.000 0.474 215 F N -1.088 118.820 119.950 -0.070 0.000 2.772 215 F HA 0.411 4.938 4.527 0.000 0.000 0.316 215 F C 1.092 176.862 175.800 -0.050 0.000 1.114 215 F CA -0.161 57.815 58.000 -0.039 0.000 1.191 215 F CB 0.857 39.842 39.000 -0.024 0.000 1.065 215 F HN 0.252 nan 8.300 nan 0.000 0.534 216 G N 0.000 108.813 108.800 0.022 0.000 5.446 216 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 216 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925