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 1jvj_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDATAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.268 175.328 -0.100 0.000 0.993 26 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 26 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 27 P HA -0.121 nan 4.420 nan 0.000 0.221 27 P C 1.033 178.328 177.300 -0.008 0.000 1.145 27 P CA 0.906 63.953 63.100 -0.088 0.000 0.795 27 P CB 0.477 32.085 31.700 -0.152 0.000 0.775 28 E N -0.362 119.905 120.200 0.111 0.000 2.204 28 E HA -0.094 4.276 4.350 0.034 0.000 0.195 28 E C 1.793 178.341 176.600 -0.086 0.000 0.990 28 E CA 1.249 57.594 56.400 -0.092 0.000 0.821 28 E CB -0.851 28.570 29.700 -0.464 0.000 0.750 28 E HN 0.306 nan 8.360 nan 0.000 0.477 29 T N 1.362 115.884 114.554 -0.053 0.000 2.904 29 T HA 0.007 4.377 4.350 0.034 0.000 0.267 29 T C 2.033 176.633 174.700 -0.166 0.000 1.059 29 T CA 0.374 62.438 62.100 -0.060 0.000 1.137 29 T CB -0.011 68.865 68.868 0.014 0.000 0.879 29 T HN 0.104 nan 8.240 nan 0.000 0.467 30 L N 0.677 121.823 121.223 -0.127 0.000 2.201 30 L HA -0.027 4.334 4.340 0.034 0.000 0.212 30 L C 2.535 179.272 176.870 -0.223 0.000 1.105 30 L CA 0.504 55.230 54.840 -0.191 0.000 0.775 30 L CB -0.594 41.395 42.059 -0.117 0.000 0.913 30 L HN 0.144 nan 8.230 nan 0.000 0.440 31 V N 0.250 120.075 119.914 -0.149 0.000 2.295 31 V HA -0.293 3.847 4.120 0.034 0.000 0.246 31 V C 2.611 178.620 176.094 -0.141 0.000 1.049 31 V CA 1.940 64.163 62.300 -0.128 0.000 1.024 31 V CB -0.399 31.377 31.823 -0.077 0.000 0.648 31 V HN 0.374 nan 8.190 nan 0.000 0.447 32 K N 0.279 120.598 120.400 -0.135 0.000 2.097 32 K HA -0.100 4.240 4.320 0.034 0.000 0.205 32 K C 1.836 178.331 176.600 -0.175 0.000 1.050 32 K CA 1.610 57.820 56.287 -0.129 0.000 0.938 32 K CB -0.677 31.758 32.500 -0.108 0.000 0.718 32 K HN 0.280 nan 8.250 nan 0.000 0.442 33 V N 1.266 121.022 119.914 -0.262 0.000 2.343 33 V HA -0.225 3.916 4.120 0.034 0.000 0.247 33 V C 2.050 177.980 176.094 -0.273 0.000 1.051 33 V CA 2.035 64.164 62.300 -0.285 0.000 1.036 33 V CB -0.394 31.192 31.823 -0.396 0.000 0.654 33 V HN 0.340 nan 8.190 nan 0.000 0.451 34 K N -0.081 120.089 120.400 -0.384 0.000 2.155 34 K HA -0.181 4.159 4.320 0.034 0.000 0.203 34 K C 1.893 178.405 176.600 -0.147 0.000 1.052 34 K CA 1.534 57.611 56.287 -0.351 0.000 0.948 34 K CB -0.254 31.995 32.500 -0.418 0.000 0.728 34 K HN 0.500 nan 8.250 nan 0.000 0.448 35 D N 1.097 121.422 120.400 -0.125 0.000 2.144 35 D HA -0.128 4.532 4.640 0.034 0.000 0.199 35 D C 1.810 178.084 176.300 -0.043 0.000 0.984 35 D CA 1.297 55.256 54.000 -0.069 0.000 0.834 35 D CB 0.063 40.824 40.800 -0.065 0.000 0.955 35 D HN 0.157 nan 8.370 nan 0.000 0.465 36 A N 0.514 123.302 122.820 -0.052 0.000 1.908 36 A HA -0.209 4.132 4.320 0.034 0.000 0.218 36 A C 2.158 179.754 177.584 0.021 0.000 1.181 36 A CA 1.614 53.641 52.037 -0.018 0.000 0.627 36 A CB -0.682 18.303 19.000 -0.025 0.000 0.818 36 A HN 0.319 nan 8.150 nan 0.000 0.445 37 E N -0.643 119.581 120.200 0.040 0.000 2.058 37 E HA -0.253 4.118 4.350 0.034 0.000 0.194 37 E C 1.780 178.418 176.600 0.063 0.000 0.997 37 E CA 1.479 57.936 56.400 0.094 0.000 0.801 37 E CB -0.218 29.577 29.700 0.158 0.000 0.746 37 E HN 0.687 nan 8.360 nan 0.000 0.450 38 D N 0.539 120.958 120.400 0.032 0.000 2.084 38 D HA -0.164 4.496 4.640 0.034 0.000 0.194 38 D C 1.999 178.311 176.300 0.021 0.000 0.990 38 D CA 1.284 55.298 54.000 0.024 0.000 0.826 38 D CB 0.052 40.855 40.800 0.005 0.000 0.971 38 D HN 0.104 nan 8.370 nan 0.000 0.453 39 Q N -0.599 119.209 119.800 0.013 0.000 2.124 39 Q HA -0.090 4.270 4.340 0.034 0.000 0.202 39 Q C 2.201 178.213 176.000 0.021 0.000 0.977 39 Q CA 0.799 56.608 55.803 0.011 0.000 0.850 39 Q CB 0.016 28.756 28.738 0.003 0.000 0.901 39 Q HN 0.420 nan 8.270 nan 0.000 0.429 40 L N -0.928 120.314 121.223 0.032 0.000 2.567 40 L HA 0.174 4.534 4.340 0.034 0.000 0.225 40 L C 1.073 177.972 176.870 0.048 0.000 1.119 40 L CA 0.233 55.098 54.840 0.041 0.000 0.871 40 L CB -0.113 41.978 42.059 0.053 0.000 1.036 40 L HN 0.303 nan 8.230 nan 0.000 0.459 41 G N 1.193 110.022 108.800 0.048 0.000 2.305 41 G HA2 -0.143 3.837 3.960 0.034 0.000 0.287 41 G HA3 -0.143 3.837 3.960 0.034 0.000 0.287 41 G C 0.106 175.043 174.900 0.062 0.000 1.036 41 G CA 0.443 45.572 45.100 0.049 0.000 0.887 41 G HN 0.617 nan 8.290 nan 0.000 0.505 42 A N -1.100 121.771 122.820 0.084 0.000 2.610 42 A HA 0.843 5.183 4.320 0.034 0.000 0.291 42 A C 0.099 177.776 177.584 0.155 0.000 1.086 42 A CA -0.691 51.409 52.037 0.105 0.000 0.677 42 A CB 0.948 20.011 19.000 0.105 0.000 1.278 42 A HN 0.480 nan 8.150 nan 0.000 0.414 43 R N 0.020 120.630 120.500 0.184 0.000 2.537 43 R HA 0.446 4.806 4.340 0.034 0.000 0.280 43 R C -1.016 175.521 176.300 0.396 0.000 1.058 43 R CA 0.066 56.329 56.100 0.272 0.000 1.057 43 R CB 0.703 31.138 30.300 0.224 0.000 0.973 43 R HN 0.417 nan 8.270 nan 0.000 0.438 44 V N 1.942 122.095 119.914 0.399 0.000 2.540 44 V HA 0.487 4.627 4.120 0.034 0.000 0.302 44 V C 0.367 176.632 176.094 0.284 0.000 1.035 44 V CA -0.807 61.670 62.300 0.295 0.000 0.873 44 V CB 2.056 34.032 31.823 0.255 0.000 0.992 44 V HN 0.947 nan 8.190 nan 0.000 0.428 45 G N 2.659 111.365 108.800 -0.155 0.000 2.415 45 G HA2 0.648 4.629 3.960 0.034 0.000 0.327 45 G HA3 0.648 4.629 3.960 0.034 0.000 0.327 45 G C -1.894 173.030 174.900 0.040 0.000 1.182 45 G CA -0.453 44.543 45.100 -0.173 0.000 0.924 45 G HN 0.638 nan 8.290 nan 0.000 0.470 46 Y N 1.475 121.799 120.300 0.040 0.000 2.519 46 Y HA 0.718 5.285 4.550 0.029 0.000 0.336 46 Y C -1.459 174.480 175.900 0.066 0.000 1.089 46 Y CA -1.322 56.807 58.100 0.049 0.000 1.025 46 Y CB 1.945 40.477 38.460 0.119 0.000 1.318 46 Y HN 0.627 nan 8.280 nan 0.000 0.452 47 I N 4.688 124.822 120.570 -0.726 0.000 2.775 47 I HA 0.368 4.558 4.170 0.034 0.000 0.295 47 I C -1.842 173.828 176.117 -0.745 0.000 1.287 47 I CA -0.482 60.443 61.300 -0.626 0.000 1.029 47 I CB 2.042 39.907 38.000 -0.227 0.000 1.282 47 I HN 0.798 nan 8.210 nan 0.000 0.426 48 E N 7.106 126.988 120.200 -0.531 0.000 2.185 48 E HA 0.481 4.851 4.350 0.034 0.000 0.261 48 E C -2.039 174.459 176.600 -0.172 0.000 0.879 48 E CA -0.697 55.526 56.400 -0.295 0.000 0.756 48 E CB 2.071 31.673 29.700 -0.164 0.000 1.152 48 E HN 0.507 nan 8.360 nan 0.000 0.416 49 L N 3.933 125.080 121.223 -0.126 0.000 2.362 49 L HA 0.409 4.769 4.340 0.034 0.000 0.271 49 L C -0.875 175.943 176.870 -0.086 0.000 1.002 49 L CA -0.466 54.318 54.840 -0.093 0.000 0.818 49 L CB 1.948 43.966 42.059 -0.068 0.000 1.298 49 L HN 0.533 nan 8.230 nan 0.000 0.420 50 D N 2.203 122.551 120.400 -0.086 0.000 2.343 50 D HA 0.106 4.766 4.640 0.034 0.000 0.255 50 D C 0.963 177.232 176.300 -0.051 0.000 1.187 50 D CA -0.153 53.796 54.000 -0.084 0.000 0.875 50 D CB 1.016 41.767 40.800 -0.083 0.000 1.136 50 D HN 0.564 nan 8.370 nan 0.000 0.469 51 L N 4.986 126.188 121.223 -0.034 0.000 2.046 51 L HA -0.111 4.250 4.340 0.034 0.000 0.208 51 L C 1.676 178.529 176.870 -0.028 0.000 1.077 51 L CA 1.691 56.519 54.840 -0.020 0.000 0.747 51 L CB -0.825 41.230 42.059 -0.006 0.000 0.896 51 L HN 0.666 nan 8.230 nan 0.000 0.432 52 N N -1.221 117.458 118.700 -0.035 0.000 2.135 52 N HA -0.162 4.598 4.740 0.034 0.000 0.186 52 N C 1.754 177.244 175.510 -0.034 0.000 1.027 52 N CA 1.604 54.633 53.050 -0.035 0.000 0.849 52 N CB 0.089 38.554 38.487 -0.037 0.000 1.002 52 N HN 0.545 nan 8.380 nan 0.000 0.425 53 S N -1.249 114.428 115.700 -0.038 0.000 2.486 53 S HA 0.240 4.730 4.470 0.034 0.000 0.220 53 S C 1.480 176.058 174.600 -0.037 0.000 1.011 53 S CA 0.841 59.019 58.200 -0.037 0.000 0.921 53 S CB 0.230 63.406 63.200 -0.039 0.000 0.785 53 S HN 0.538 nan 8.310 nan 0.000 0.517 54 G N 1.521 110.298 108.800 -0.040 0.000 2.179 54 G HA2 -0.312 3.669 3.960 0.034 0.000 0.260 54 G HA3 -0.312 3.669 3.960 0.034 0.000 0.260 54 G C -0.030 174.844 174.900 -0.044 0.000 0.977 54 G CA 0.362 45.438 45.100 -0.039 0.000 0.641 54 G HN 0.781 nan 8.290 nan 0.000 0.533 55 K N 0.723 121.095 120.400 -0.048 0.000 2.368 55 K HA 0.455 4.796 4.320 0.034 0.000 0.282 55 K C 0.607 177.173 176.600 -0.056 0.000 1.035 55 K CA -0.638 55.619 56.287 -0.049 0.000 0.973 55 K CB 0.107 32.578 32.500 -0.049 0.000 0.957 55 K HN 0.245 nan 8.250 nan 0.000 0.474 56 I N 7.074 127.614 120.570 -0.049 0.000 2.421 56 I HA -0.059 4.131 4.170 0.034 0.000 0.291 56 I C 1.093 177.180 176.117 -0.051 0.000 1.089 56 I CA -0.102 61.166 61.300 -0.053 0.000 1.354 56 I CB 0.639 38.615 38.000 -0.038 0.000 1.413 56 I HN 0.699 nan 8.210 nan 0.000 0.513 57 L N 4.891 126.074 121.223 -0.066 0.000 2.209 57 L HA 0.142 4.503 4.340 0.034 0.000 0.207 57 L C 0.539 177.398 176.870 -0.019 0.000 1.094 57 L CA 0.841 55.647 54.840 -0.057 0.000 0.790 57 L CB -0.086 41.918 42.059 -0.092 0.000 0.932 57 L HN 0.575 nan 8.230 nan 0.000 0.447 58 E N -0.934 119.263 120.200 -0.005 0.000 2.388 58 E HA 0.456 4.827 4.350 0.034 0.000 0.280 58 E C -1.323 175.321 176.600 0.074 0.000 1.019 58 E CA -0.351 56.097 56.400 0.079 0.000 0.806 58 E CB 1.974 31.788 29.700 0.189 0.000 1.246 58 E HN 0.036 nan 8.360 nan 0.000 0.443 59 S N 1.299 117.106 115.700 0.178 0.000 2.587 59 S HA 0.803 5.293 4.470 0.034 0.000 0.269 59 S C -1.779 173.055 174.600 0.390 0.000 1.154 59 S CA -0.860 57.464 58.200 0.207 0.000 0.824 59 S CB 1.073 64.324 63.200 0.084 0.000 1.118 59 S HN 0.435 nan 8.310 nan 0.000 0.462 60 F N 1.936 122.008 119.950 0.203 0.000 2.607 60 F HA 0.590 5.138 4.527 0.035 0.000 0.322 60 F C 0.284 176.192 175.800 0.179 0.000 1.176 60 F CA -0.681 57.425 58.000 0.177 0.000 0.977 60 F CB 1.567 40.677 39.000 0.183 0.000 1.242 60 F HN 0.935 nan 8.300 nan 0.000 0.465 61 R N 3.901 124.165 120.500 -0.392 0.000 3.405 61 R HA -0.159 4.201 4.340 0.034 0.000 0.258 61 R C -2.042 174.279 176.300 0.035 0.000 1.030 61 R CA 0.685 56.644 56.100 -0.236 0.000 0.691 61 R CB -1.311 28.832 30.300 -0.261 0.000 1.093 61 R HN 0.505 nan 8.270 nan 0.000 0.448 62 P HA -0.176 nan 4.420 nan 0.000 0.219 62 P C 0.173 177.520 177.300 0.078 0.000 1.146 62 P CA 1.359 64.501 63.100 0.069 0.000 0.808 62 P CB 0.239 31.964 31.700 0.041 0.000 0.779 63 E N -0.291 119.940 120.200 0.052 0.000 2.736 63 E HA 0.181 4.551 4.350 0.034 0.000 0.208 63 E C -0.044 176.570 176.600 0.023 0.000 0.996 63 E CA -0.158 56.265 56.400 0.039 0.000 1.104 63 E CB 0.416 30.124 29.700 0.013 0.000 1.111 63 E HN 0.436 nan 8.360 nan 0.000 0.455 64 E N 1.029 121.261 120.200 0.054 0.000 2.212 64 E HA 0.375 4.745 4.350 0.034 0.000 0.270 64 E C -0.240 176.336 176.600 -0.039 0.000 0.956 64 E CA -0.724 55.645 56.400 -0.052 0.000 0.825 64 E CB 1.799 31.414 29.700 -0.142 0.000 1.167 64 E HN -0.017 nan 8.360 nan 0.000 0.400 65 R N 1.425 121.813 120.500 -0.185 0.000 2.410 65 R HA 0.462 4.822 4.340 0.034 0.000 0.288 65 R C -0.801 175.268 176.300 -0.386 0.000 1.051 65 R CA -0.076 55.933 56.100 -0.152 0.000 1.021 65 R CB 0.589 30.814 30.300 -0.126 0.000 1.032 65 R HN 0.324 nan 8.270 nan 0.000 0.481 66 F N 1.445 121.293 119.950 -0.170 0.000 2.613 66 F HA 0.359 4.907 4.527 0.034 0.000 0.310 66 F C -2.148 173.462 175.800 -0.317 0.000 1.085 66 F CA -2.735 55.133 58.000 -0.219 0.000 0.945 66 F CB 2.052 40.887 39.000 -0.274 0.000 1.298 66 F HN 0.290 nan 8.300 nan 0.000 0.455 67 P HA 0.228 nan 4.420 nan 0.000 0.271 67 P C 0.410 177.609 177.300 -0.168 0.000 1.216 67 P CA 0.073 63.127 63.100 -0.075 0.000 0.771 67 P CB 0.623 32.323 31.700 -0.001 0.000 0.864 68 M N 1.965 121.491 119.600 -0.125 0.000 2.254 68 M HA -0.072 4.428 4.480 0.034 0.000 0.265 68 M C 0.921 177.331 176.300 0.184 0.000 1.066 68 M CA 1.271 56.560 55.300 -0.018 0.000 1.123 68 M CB -0.523 32.136 32.600 0.098 0.000 1.388 68 M HN 0.436 nan 8.290 nan 0.000 0.425 69 M N -1.428 118.258 119.600 0.143 0.000 7.319 69 M HA -0.358 4.142 4.480 0.034 0.000 0.097 69 M C 1.123 177.616 176.300 0.322 0.000 0.480 69 M CA 1.231 56.643 55.300 0.187 0.000 1.311 69 M CB -1.379 31.318 32.600 0.162 0.000 0.421 69 M HN 0.036 nan 8.290 nan 0.000 0.169 70 S N -0.141 115.704 115.700 0.241 0.000 2.500 70 S HA -0.104 4.387 4.470 0.034 0.000 0.239 70 S C 1.584 176.238 174.600 0.089 0.000 0.989 70 S CA 1.598 59.902 58.200 0.173 0.000 0.951 70 S CB -0.821 62.417 63.200 0.063 0.000 0.759 70 S HN 0.797 nan 8.310 nan 0.000 0.523 71 T N 0.393 115.058 114.554 0.185 0.000 2.977 71 T HA -0.113 4.257 4.350 0.034 0.000 0.271 71 T C 1.507 176.292 174.700 0.143 0.000 1.105 71 T CA 0.856 63.048 62.100 0.153 0.000 1.116 71 T CB -0.827 68.194 68.868 0.254 0.000 0.878 71 T HN 0.587 nan 8.240 nan 0.000 0.509 72 F N 1.807 121.804 119.950 0.079 0.000 2.365 72 F HA 0.285 4.832 4.527 0.033 0.000 0.300 72 F C 1.880 177.698 175.800 0.030 0.000 1.090 72 F CA 0.140 58.171 58.000 0.051 0.000 1.408 72 F CB -0.485 38.525 39.000 0.017 0.000 1.060 72 F HN 0.031 nan 8.300 nan 0.000 0.534 73 K N 0.819 120.691 120.400 -0.880 0.000 2.209 73 K HA -0.080 4.261 4.320 0.034 0.000 0.204 73 K C 2.041 178.448 176.600 -0.321 0.000 1.048 73 K CA 1.273 57.072 56.287 -0.814 0.000 0.940 73 K CB -0.342 31.780 32.500 -0.630 0.000 0.729 73 K HN 0.301 nan 8.250 nan 0.000 0.451 74 V N 1.633 121.461 119.914 -0.143 0.000 2.379 74 V HA -0.197 3.943 4.120 0.034 0.000 0.245 74 V C 2.079 178.192 176.094 0.031 0.000 1.044 74 V CA 1.451 63.743 62.300 -0.013 0.000 1.036 74 V CB -0.333 31.518 31.823 0.047 0.000 0.664 74 V HN 0.280 nan 8.190 nan 0.000 0.453 75 L N -0.652 120.606 121.223 0.059 0.000 2.093 75 L HA -0.168 4.192 4.340 0.034 0.000 0.208 75 L C 2.485 179.392 176.870 0.062 0.000 1.085 75 L CA 1.228 56.150 54.840 0.137 0.000 0.755 75 L CB -0.713 41.471 42.059 0.208 0.000 0.904 75 L HN 0.359 nan 8.230 nan 0.000 0.435 76 L N -0.095 121.127 121.223 -0.002 0.000 2.017 76 L HA -0.202 4.158 4.340 0.034 0.000 0.208 76 L C 2.462 179.264 176.870 -0.115 0.000 1.073 76 L CA 1.877 56.681 54.840 -0.059 0.000 0.745 76 L CB -0.689 41.309 42.059 -0.102 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.432 77 c N 0.355 118.899 118.600 -0.093 0.000 2.432 77 c HA 0.054 4.644 4.570 0.034 0.000 0.282 77 c C 2.727 176.845 174.090 0.048 0.000 1.388 77 c CA 0.384 56.699 56.329 -0.025 0.000 1.777 77 c CB -1.937 40.565 42.510 -0.013 0.000 1.882 77 c HN 0.788 nan 8.230 nan 0.000 0.520 78 G N 0.568 109.381 108.800 0.021 0.000 2.402 78 G HA2 -0.024 3.956 3.960 0.034 0.000 0.216 78 G HA3 -0.024 3.956 3.960 0.034 0.000 0.216 78 G C 1.873 176.661 174.900 -0.186 0.000 1.162 78 G CA 0.938 46.064 45.100 0.043 0.000 0.777 78 G HN 0.576 nan 8.290 nan 0.000 0.539 79 A N 0.098 122.585 122.820 -0.555 0.000 1.930 79 A HA 0.117 4.457 4.320 0.034 0.000 0.217 79 A C 2.590 179.910 177.584 -0.439 0.000 1.175 79 A CA 1.696 53.085 52.037 -1.081 0.000 0.627 79 A CB -0.556 17.805 19.000 -1.064 0.000 0.815 79 A HN 0.239 nan 8.150 nan 0.000 0.443 80 V N 0.099 119.879 119.914 -0.223 0.000 2.295 80 V HA -0.255 3.885 4.120 0.034 0.000 0.246 80 V C 2.536 178.615 176.094 -0.026 0.000 1.049 80 V CA 1.998 64.243 62.300 -0.090 0.000 1.024 80 V CB -0.725 31.076 31.823 -0.038 0.000 0.648 80 V HN 0.580 nan 8.190 nan 0.000 0.447 81 L N -0.185 121.048 121.223 0.017 0.000 2.191 81 L HA -0.145 4.216 4.340 0.034 0.000 0.212 81 L C 2.654 179.541 176.870 0.029 0.000 1.103 81 L CA 1.601 56.472 54.840 0.051 0.000 0.769 81 L CB -0.560 41.546 42.059 0.077 0.000 0.908 81 L HN 0.370 nan 8.230 nan 0.000 0.438 82 S N -0.109 115.594 115.700 0.005 0.000 2.383 82 S HA -0.145 4.346 4.470 0.034 0.000 0.227 82 S C 2.142 176.769 174.600 0.044 0.000 1.026 82 S CA 1.078 59.317 58.200 0.064 0.000 0.981 82 S CB -0.004 63.284 63.200 0.146 0.000 0.818 82 S HN 0.337 nan 8.310 nan 0.000 0.472 83 R N 0.095 120.595 120.500 -0.000 0.000 2.075 83 R HA 0.002 4.363 4.340 0.034 0.000 0.232 83 R C 2.281 178.595 176.300 0.022 0.000 1.126 83 R CA 1.467 57.573 56.100 0.011 0.000 0.963 83 R CB -0.611 29.682 30.300 -0.011 0.000 0.858 83 R HN 0.293 nan 8.270 nan 0.000 0.435 84 V N 1.700 121.628 119.914 0.023 0.000 2.287 84 V HA -0.279 3.861 4.120 0.034 0.000 0.248 84 V C 1.543 177.654 176.094 0.028 0.000 1.053 84 V CA 2.030 64.348 62.300 0.029 0.000 1.027 84 V CB -0.446 31.400 31.823 0.038 0.000 0.646 84 V HN 0.293 nan 8.190 nan 0.000 0.447 85 D N 0.531 120.950 120.400 0.031 0.000 2.123 85 D HA -0.124 4.536 4.640 0.034 0.000 0.196 85 D C 2.024 178.343 176.300 0.032 0.000 0.992 85 D CA 1.701 55.719 54.000 0.030 0.000 0.833 85 D CB -0.330 40.494 40.800 0.039 0.000 0.954 85 D HN 0.478 nan 8.370 nan 0.000 0.455 86 A N -0.332 122.510 122.820 0.038 0.000 2.235 86 A HA 0.357 4.698 4.320 0.034 0.000 0.208 86 A C 1.712 179.314 177.584 0.030 0.000 1.172 86 A CA 1.105 53.165 52.037 0.038 0.000 0.786 86 A CB -0.405 18.623 19.000 0.047 0.000 0.804 86 A HN 0.270 nan 8.150 nan 0.000 0.479 87 G N -1.010 107.806 108.800 0.027 0.000 2.160 87 G HA2 -0.304 3.676 3.960 0.034 0.000 0.251 87 G HA3 -0.304 3.676 3.960 0.034 0.000 0.251 87 G C 0.450 175.365 174.900 0.025 0.000 1.008 87 G CA 0.610 45.724 45.100 0.024 0.000 0.724 87 G HN 0.636 nan 8.290 nan 0.000 0.514 88 Q N -1.006 118.809 119.800 0.026 0.000 2.282 88 Q HA 0.408 4.768 4.340 0.034 0.000 0.206 88 Q C 0.611 176.625 176.000 0.024 0.000 0.878 88 Q CA 0.709 56.527 55.803 0.026 0.000 0.944 88 Q CB 0.905 29.659 28.738 0.027 0.000 1.100 88 Q HN 0.514 nan 8.270 nan 0.000 0.509 89 E N 0.274 120.488 120.200 0.024 0.000 2.412 89 E HA 0.290 4.660 4.350 0.034 0.000 0.279 89 E C -1.839 174.778 176.600 0.028 0.000 0.984 89 E CA -0.499 55.916 56.400 0.024 0.000 0.788 89 E CB 1.435 31.147 29.700 0.020 0.000 1.277 89 E HN -0.143 nan 8.360 nan 0.000 0.455 90 Q N 1.796 121.614 119.800 0.030 0.000 2.323 90 Q HA 0.452 4.812 4.340 0.034 0.000 0.271 90 Q C 0.236 176.260 176.000 0.041 0.000 1.048 90 Q CA -0.333 55.489 55.803 0.033 0.000 0.792 90 Q CB 1.947 30.702 28.738 0.028 0.000 1.280 90 Q HN 0.618 nan 8.270 nan 0.000 0.441 91 L N 0.512 121.767 121.223 0.054 0.000 2.191 91 L HA -0.059 4.302 4.340 0.034 0.000 0.212 91 L C 1.538 178.443 176.870 0.057 0.000 1.103 91 L CA 1.473 56.360 54.840 0.079 0.000 0.769 91 L CB -0.080 42.044 42.059 0.108 0.000 0.908 91 L HN 0.911 nan 8.230 nan 0.000 0.438 92 G N -0.601 108.223 108.800 0.040 0.000 2.985 92 G HA2 -0.056 3.924 3.960 0.034 0.000 0.209 92 G HA3 -0.056 3.924 3.960 0.034 0.000 0.209 92 G C 0.805 175.716 174.900 0.017 0.000 1.165 92 G CA -0.456 44.660 45.100 0.027 0.000 0.776 92 G HN 0.166 nan 8.290 nan 0.000 0.541 93 R N 0.777 121.288 120.500 0.019 0.000 2.522 93 R HA 0.231 4.591 4.340 0.034 0.000 0.284 93 R C 0.193 176.489 176.300 -0.006 0.000 1.032 93 R CA -0.444 55.665 56.100 0.015 0.000 1.049 93 R CB 0.333 30.646 30.300 0.021 0.000 0.956 93 R HN 0.141 nan 8.270 nan 0.000 0.422 94 R N 4.880 125.370 120.500 -0.016 0.000 2.297 94 R HA 0.289 4.649 4.340 0.034 0.000 0.308 94 R C -0.730 175.499 176.300 -0.118 0.000 1.029 94 R CA -0.395 55.651 56.100 -0.090 0.000 0.929 94 R CB 0.710 30.939 30.300 -0.118 0.000 1.046 94 R HN 0.575 nan 8.270 nan 0.000 0.461 95 I N 4.687 125.176 120.570 -0.136 0.000 2.378 95 I HA 0.260 4.450 4.170 0.034 0.000 0.291 95 I C -0.144 175.919 176.117 -0.091 0.000 0.992 95 I CA -0.791 60.481 61.300 -0.046 0.000 1.154 95 I CB 1.419 39.439 38.000 0.033 0.000 1.315 95 I HN 0.525 nan 8.210 nan 0.000 0.448 96 H N 6.525 125.673 119.070 0.130 0.000 2.467 96 H HA 0.428 5.004 4.556 0.034 0.000 0.326 96 H C -1.074 174.344 175.328 0.150 0.000 1.094 96 H CA -0.222 55.869 56.048 0.071 0.000 1.253 96 H CB 1.608 31.372 29.762 0.002 0.000 1.439 96 H HN 0.523 nan 8.280 nan 0.000 0.479 97 Y N -0.647 119.719 120.300 0.110 0.000 2.705 97 Y HA 0.684 5.255 4.550 0.034 0.000 0.332 97 Y C -0.719 175.216 175.900 0.058 0.000 1.157 97 Y CA -1.091 57.049 58.100 0.067 0.000 1.091 97 Y CB 0.911 39.394 38.460 0.038 0.000 1.301 97 Y HN 0.400 nan 8.280 nan 0.000 0.488 98 S N -0.636 115.174 115.700 0.183 0.000 2.740 98 S HA 0.190 4.680 4.470 0.034 0.000 0.300 98 S C 0.429 175.107 174.600 0.131 0.000 1.147 98 S CA -0.620 57.622 58.200 0.071 0.000 0.871 98 S CB 1.654 64.879 63.200 0.042 0.000 1.173 98 S HN 0.766 nan 8.310 nan 0.000 0.510 99 Q N 2.645 122.484 119.800 0.066 0.000 2.112 99 Q HA -0.203 4.157 4.340 0.034 0.000 0.206 99 Q C 1.661 177.700 176.000 0.065 0.000 0.987 99 Q CA 2.488 58.331 55.803 0.066 0.000 0.858 99 Q CB -0.533 28.224 28.738 0.031 0.000 0.905 99 Q HN 0.758 nan 8.270 nan 0.000 0.420 100 N N -0.681 118.049 118.700 0.050 0.000 2.453 100 N HA -0.168 4.593 4.740 0.034 0.000 0.183 100 N C 0.445 175.978 175.510 0.038 0.000 1.041 100 N CA 1.346 54.416 53.050 0.034 0.000 0.900 100 N CB -0.228 38.269 38.487 0.017 0.000 0.961 100 N HN 0.352 nan 8.380 nan 0.000 0.443 101 D N 0.800 121.244 120.400 0.073 0.000 2.277 101 D HA 0.072 4.732 4.640 0.034 0.000 0.208 101 D C 0.518 176.845 176.300 0.045 0.000 0.962 101 D CA 0.150 54.186 54.000 0.060 0.000 0.865 101 D CB 0.432 41.298 40.800 0.111 0.000 0.939 101 D HN 0.328 nan 8.370 nan 0.000 0.510 102 L N 1.929 123.194 121.223 0.069 0.000 2.410 102 L HA 0.081 4.441 4.340 0.034 0.000 0.273 102 L C 0.594 177.487 176.870 0.037 0.000 1.144 102 L CA -0.349 54.520 54.840 0.049 0.000 0.863 102 L CB 0.935 43.034 42.059 0.067 0.000 1.140 102 L HN -0.175 nan 8.230 nan 0.000 0.463 103 V N -0.064 119.872 119.914 0.037 0.000 3.234 103 V HA 0.513 4.653 4.120 0.034 0.000 0.317 103 V C -0.099 176.035 176.094 0.068 0.000 1.147 103 V CA -1.155 61.177 62.300 0.053 0.000 1.037 103 V CB 1.608 33.473 31.823 0.070 0.000 1.148 103 V HN 0.630 nan 8.190 nan 0.000 0.455 104 E N 0.713 120.965 120.200 0.086 0.000 2.452 104 E HA 0.113 4.483 4.350 0.034 0.000 0.261 104 E C -0.495 176.222 176.600 0.195 0.000 0.987 104 E CA 0.749 57.219 56.400 0.117 0.000 0.926 104 E CB -0.470 29.295 29.700 0.109 0.000 0.934 104 E HN 0.957 nan 8.360 nan 0.000 0.452 105 Y N 2.335 122.651 120.300 0.028 0.000 2.947 105 Y HA -0.272 4.299 4.550 0.034 0.000 0.124 105 Y C -0.984 174.928 175.900 0.019 0.000 1.908 105 Y CA 0.856 58.970 58.100 0.024 0.000 0.975 105 Y CB -1.187 37.288 38.460 0.027 0.000 1.591 105 Y HN 0.418 nan 8.280 nan 0.000 0.340 106 S N 5.921 121.463 115.700 -0.265 0.000 2.327 106 S HA 0.189 4.679 4.470 0.034 0.000 0.203 106 S C -1.263 173.176 174.600 -0.268 0.000 1.326 106 S CA -0.137 57.920 58.200 -0.237 0.000 1.248 106 S CB 0.892 64.043 63.200 -0.082 0.000 1.199 106 S HN 0.589 nan 8.310 nan 0.000 0.422 107 P HA -0.089 nan 4.420 nan 0.000 0.218 107 P C 1.122 178.336 177.300 -0.143 0.000 1.148 107 P CA 1.028 63.949 63.100 -0.299 0.000 0.822 107 P CB 0.192 31.651 31.700 -0.402 0.000 0.784 108 V N 0.270 120.114 119.914 -0.116 0.000 2.521 108 V HA -0.090 4.051 4.120 0.034 0.000 0.239 108 V C 2.876 179.047 176.094 0.128 0.000 1.053 108 V CA 2.158 64.468 62.300 0.017 0.000 1.073 108 V CB -1.776 30.049 31.823 0.002 0.000 0.746 108 V HN 0.191 nan 8.190 nan 0.000 0.476 109 T N 0.633 115.218 114.554 0.052 0.000 2.881 109 T HA -0.248 4.122 4.350 0.034 0.000 0.270 109 T C 1.579 176.421 174.700 0.237 0.000 1.068 109 T CA 1.712 63.898 62.100 0.144 0.000 1.131 109 T CB -0.537 68.262 68.868 -0.114 0.000 0.871 109 T HN 0.787 nan 8.240 nan 0.000 0.479 110 E N 1.592 121.848 120.200 0.092 0.000 2.338 110 E HA -0.113 4.257 4.350 0.034 0.000 0.197 110 E C 1.783 178.394 176.600 0.019 0.000 1.007 110 E CA 0.697 57.139 56.400 0.071 0.000 0.849 110 E CB -0.299 29.405 29.700 0.008 0.000 0.774 110 E HN 0.502 nan 8.360 nan 0.000 0.506 111 K N -0.021 120.357 120.400 -0.037 0.000 2.404 111 K HA 0.086 4.427 4.320 0.034 0.000 0.194 111 K C 0.452 176.778 176.600 -0.457 0.000 1.023 111 K CA 0.190 56.334 56.287 -0.238 0.000 1.094 111 K CB 0.354 32.654 32.500 -0.333 0.000 0.841 111 K HN 0.283 nan 8.250 nan 0.000 0.523 112 H N 0.202 119.304 119.070 0.055 0.000 2.492 112 H HA 0.171 4.748 4.556 0.034 0.000 0.264 112 H C 1.212 176.441 175.328 -0.165 0.000 1.150 112 H CA -0.113 55.941 56.048 0.010 0.000 0.962 112 H CB 0.423 30.238 29.762 0.089 0.000 1.766 112 H HN 0.044 nan 8.280 nan 0.000 0.589 113 L N -0.042 121.099 121.223 -0.136 0.000 2.131 113 L HA -0.129 4.232 4.340 0.034 0.000 0.210 113 L C 2.227 178.950 176.870 -0.245 0.000 1.092 113 L CA 1.277 55.923 54.840 -0.323 0.000 0.759 113 L CB -0.283 41.691 42.059 -0.142 0.000 0.903 113 L HN 0.179 nan 8.230 nan 0.000 0.435 114 T N -1.194 113.289 114.554 -0.119 0.000 2.701 114 T HA -0.146 4.224 4.350 0.034 0.000 0.263 114 T C 1.192 175.884 174.700 -0.013 0.000 1.040 114 T CA 1.388 63.451 62.100 -0.062 0.000 1.147 114 T CB -0.085 68.762 68.868 -0.036 0.000 0.865 114 T HN 0.290 nan 8.240 nan 0.000 0.426 115 D N 0.246 120.654 120.400 0.014 0.000 2.398 115 D HA 0.354 5.014 4.640 0.034 0.000 0.210 115 D C 1.142 177.452 176.300 0.017 0.000 1.094 115 D CA 0.440 54.486 54.000 0.076 0.000 0.839 115 D CB 0.576 41.420 40.800 0.075 0.000 0.963 115 D HN 0.475 nan 8.370 nan 0.000 0.506 116 G N 1.286 110.033 108.800 -0.089 0.000 2.741 116 G HA2 -0.233 3.747 3.960 0.034 0.000 0.222 116 G HA3 -0.233 3.747 3.960 0.034 0.000 0.222 116 G C -0.435 174.445 174.900 -0.033 0.000 1.364 116 G CA -0.393 44.604 45.100 -0.171 0.000 0.866 116 G HN 0.143 nan 8.290 nan 0.000 0.555 117 M N 0.332 119.933 119.600 0.003 0.000 2.531 117 M HA 0.503 5.003 4.480 0.034 0.000 0.286 117 M C 0.564 176.816 176.300 -0.080 0.000 1.232 117 M CA -0.342 54.920 55.300 -0.063 0.000 0.877 117 M CB 2.691 35.262 32.600 -0.048 0.000 1.726 117 M HN 1.113 nan 8.290 nan 0.000 0.463 118 T N -1.380 113.123 114.554 -0.086 0.000 2.816 118 T HA 0.353 4.723 4.350 0.034 0.000 0.282 118 T C 1.062 175.730 174.700 -0.054 0.000 0.993 118 T CA -0.891 61.176 62.100 -0.056 0.000 0.994 118 T CB 0.986 69.837 68.868 -0.028 0.000 1.025 118 T HN 0.400 nan 8.240 nan 0.000 0.529 119 V N 1.322 121.219 119.914 -0.028 0.000 2.287 119 V HA -0.185 3.955 4.120 0.034 0.000 0.248 119 V C 3.010 179.079 176.094 -0.041 0.000 1.053 119 V CA 2.408 64.688 62.300 -0.033 0.000 1.027 119 V CB -1.065 30.761 31.823 0.006 0.000 0.646 119 V HN 0.975 nan 8.190 nan 0.000 0.447 120 R N 0.365 120.896 120.500 0.052 0.000 2.083 120 R HA -0.225 4.136 4.340 0.034 0.000 0.237 120 R C 2.196 178.497 176.300 0.001 0.000 1.137 120 R CA 2.255 58.463 56.100 0.180 0.000 0.951 120 R CB -0.344 30.095 30.300 0.231 0.000 0.851 120 R HN 0.625 nan 8.270 nan 0.000 0.434 121 E N 0.492 120.664 120.200 -0.047 0.000 2.153 121 E HA -0.174 4.196 4.350 0.034 0.000 0.194 121 E C 2.133 178.606 176.600 -0.212 0.000 0.988 121 E CA 1.308 57.638 56.400 -0.117 0.000 0.811 121 E CB -0.071 29.550 29.700 -0.133 0.000 0.746 121 E HN 0.392 nan 8.360 nan 0.000 0.466 122 L N 0.089 121.180 121.223 -0.220 0.000 2.056 122 L HA -0.181 4.179 4.340 0.034 0.000 0.207 122 L C 2.534 179.170 176.870 -0.389 0.000 1.078 122 L CA 0.680 55.367 54.840 -0.254 0.000 0.749 122 L CB -0.258 41.681 42.059 -0.200 0.000 0.901 122 L HN 0.279 nan 8.230 nan 0.000 0.433 123 c N -1.395 116.853 118.600 -0.588 0.000 2.440 123 c HA -0.144 4.446 4.570 0.034 0.000 0.278 123 c C 3.340 176.741 174.090 -1.147 0.000 1.295 123 c CA 1.255 56.994 56.329 -0.982 0.000 1.738 123 c CB -0.502 41.001 42.510 -1.678 0.000 1.987 123 c HN 0.575 nan 8.230 nan 0.000 0.492 124 S N 0.629 115.693 115.700 -1.060 0.000 2.368 124 S HA -0.128 4.362 4.470 0.034 0.000 0.225 124 S C 2.029 176.424 174.600 -0.341 0.000 1.030 124 S CA 1.705 59.505 58.200 -0.666 0.000 0.999 124 S CB -0.278 62.796 63.200 -0.210 0.000 0.844 124 S HN 0.612 nan 8.310 nan 0.000 0.459 125 A N 1.298 123.945 122.820 -0.287 0.000 1.898 125 A HA 0.243 4.584 4.320 0.034 0.000 0.216 125 A C 2.474 179.954 177.584 -0.174 0.000 1.181 125 A CA 1.793 53.721 52.037 -0.182 0.000 0.620 125 A CB -1.385 17.519 19.000 -0.160 0.000 0.819 125 A HN 0.773 nan 8.150 nan 0.000 0.442 126 A N -0.449 122.226 122.820 -0.242 0.000 1.933 126 A HA -0.024 4.316 4.320 0.034 0.000 0.218 126 A C 2.084 179.557 177.584 -0.185 0.000 1.175 126 A CA 1.615 53.524 52.037 -0.213 0.000 0.628 126 A CB -0.459 18.371 19.000 -0.283 0.000 0.814 126 A HN 0.512 nan 8.150 nan 0.000 0.444 127 I N -1.714 118.727 120.570 -0.215 0.000 2.556 127 I HA -0.084 4.106 4.170 0.034 0.000 0.251 127 I C 2.382 178.470 176.117 -0.048 0.000 1.105 127 I CA 1.312 62.539 61.300 -0.121 0.000 1.436 127 I CB -0.377 37.570 38.000 -0.089 0.000 1.139 127 I HN 0.176 nan 8.210 nan 0.000 0.438 128 T N 0.788 115.312 114.554 -0.050 0.000 2.812 128 T HA 0.005 4.376 4.350 0.034 0.000 0.264 128 T C 1.667 176.375 174.700 0.014 0.000 1.042 128 T CA 1.133 63.231 62.100 -0.002 0.000 1.140 128 T CB 0.061 68.934 68.868 0.008 0.000 0.870 128 T HN 0.109 nan 8.240 nan 0.000 0.445 129 M N 0.202 119.808 119.600 0.010 0.000 2.337 129 M HA 0.358 4.858 4.480 0.034 0.000 0.256 129 M C 1.093 177.498 176.300 0.174 0.000 1.075 129 M CA 0.175 55.515 55.300 0.066 0.000 1.024 129 M CB -0.211 32.393 32.600 0.006 0.000 1.429 129 M HN 0.180 nan 8.290 nan 0.000 0.497 130 S N 2.511 118.272 115.700 0.101 0.000 3.641 130 S HA -0.135 4.355 4.470 0.034 0.000 0.346 130 S C 0.103 174.868 174.600 0.277 0.000 1.074 130 S CA 0.341 58.625 58.200 0.141 0.000 1.026 130 S CB -1.317 61.960 63.200 0.129 0.000 0.908 130 S HN 0.641 nan 8.310 nan 0.000 0.479 131 D N 0.560 121.013 120.400 0.088 0.000 2.450 131 D HA 0.344 5.004 4.640 0.034 0.000 0.247 131 D C 1.187 177.518 176.300 0.053 0.000 1.162 131 D CA 0.730 54.723 54.000 -0.011 0.000 0.879 131 D CB 1.116 41.846 40.800 -0.116 0.000 1.163 131 D HN 0.474 nan 8.370 nan 0.000 0.472 132 A N 3.482 126.382 122.820 0.133 0.000 1.898 132 A HA -0.104 4.237 4.320 0.034 0.000 0.214 132 A C 2.140 179.768 177.584 0.072 0.000 1.183 132 A CA 1.215 53.337 52.037 0.141 0.000 0.622 132 A CB -0.334 18.786 19.000 0.199 0.000 0.824 132 A HN 0.659 nan 8.150 nan 0.000 0.444 133 T N 0.565 115.122 114.554 0.006 0.000 2.788 133 T HA -0.045 4.326 4.350 0.034 0.000 0.268 133 T C 2.196 176.831 174.700 -0.107 0.000 1.044 133 T CA 1.503 63.572 62.100 -0.051 0.000 1.139 133 T CB -0.438 68.358 68.868 -0.119 0.000 0.867 133 T HN 0.576 nan 8.240 nan 0.000 0.454 134 A N 1.514 124.252 122.820 -0.137 0.000 1.908 134 A HA 0.067 4.407 4.320 0.034 0.000 0.218 134 A C 2.646 180.165 177.584 -0.108 0.000 1.181 134 A CA 1.943 53.879 52.037 -0.169 0.000 0.627 134 A CB -1.108 17.785 19.000 -0.179 0.000 0.818 134 A HN 0.522 nan 8.150 nan 0.000 0.445 135 A N 0.022 122.810 122.820 -0.053 0.000 1.902 135 A HA -0.189 4.152 4.320 0.034 0.000 0.217 135 A C 1.943 179.596 177.584 0.115 0.000 1.181 135 A CA 1.838 53.870 52.037 -0.008 0.000 0.623 135 A CB -0.617 18.403 19.000 0.034 0.000 0.818 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 N N 0.157 118.957 118.700 0.167 0.000 2.120 136 N HA -0.083 4.678 4.740 0.034 0.000 0.188 136 N C 1.618 177.274 175.510 0.244 0.000 1.024 136 N CA 1.289 54.520 53.050 0.302 0.000 0.852 136 N CB -0.494 38.165 38.487 0.286 0.000 1.003 136 N HN 0.519 nan 8.380 nan 0.000 0.424 137 L N 0.281 121.546 121.223 0.069 0.000 2.046 137 L HA -0.101 4.259 4.340 0.034 0.000 0.208 137 L C 2.130 179.028 176.870 0.047 0.000 1.077 137 L CA 0.769 55.625 54.840 0.028 0.000 0.747 137 L CB -0.402 41.592 42.059 -0.108 0.000 0.896 137 L HN 0.131 nan 8.230 nan 0.000 0.432 138 L N -0.741 120.485 121.223 0.004 0.000 2.056 138 L HA -0.219 4.142 4.340 0.034 0.000 0.207 138 L C 2.518 179.396 176.870 0.014 0.000 1.078 138 L CA 1.043 55.871 54.840 -0.020 0.000 0.749 138 L CB -0.392 41.617 42.059 -0.083 0.000 0.901 138 L HN 0.246 nan 8.230 nan 0.000 0.433 139 L N -0.612 120.638 121.223 0.045 0.000 2.042 139 L HA -0.231 4.130 4.340 0.034 0.000 0.210 139 L C 2.609 179.513 176.870 0.058 0.000 1.076 139 L CA 1.591 56.406 54.840 -0.042 0.000 0.749 139 L CB -0.614 41.287 42.059 -0.263 0.000 0.893 139 L HN 0.315 nan 8.230 nan 0.000 0.432 140 T N -1.635 113.085 114.554 0.277 0.000 2.788 140 T HA -0.189 4.181 4.350 0.034 0.000 0.268 140 T C 1.853 176.647 174.700 0.156 0.000 1.044 140 T CA 1.802 64.096 62.100 0.324 0.000 1.139 140 T CB -0.427 68.605 68.868 0.272 0.000 0.867 140 T HN 0.574 nan 8.240 nan 0.000 0.454 141 T N 1.485 116.094 114.554 0.091 0.000 2.915 141 T HA -0.022 4.348 4.350 0.034 0.000 0.269 141 T C 1.894 176.614 174.700 0.035 0.000 1.071 141 T CA 1.019 63.150 62.100 0.053 0.000 1.132 141 T CB -0.758 68.125 68.868 0.025 0.000 0.878 141 T HN 0.688 nan 8.240 nan 0.000 0.479 142 I N -2.748 117.833 120.570 0.018 0.000 3.883 142 I HA 0.627 4.817 4.170 0.034 0.000 0.326 142 I C 1.529 177.655 176.117 0.016 0.000 1.283 142 I CA 0.094 61.391 61.300 -0.005 0.000 1.161 142 I CB -0.176 37.791 38.000 -0.056 0.000 1.012 142 I HN 0.367 nan 8.210 nan 0.000 0.421 143 G N 0.775 109.605 108.800 0.050 0.000 2.154 143 G HA2 0.112 4.092 3.960 0.034 0.000 0.186 143 G HA3 0.112 4.092 3.960 0.034 0.000 0.186 143 G C 0.646 175.589 174.900 0.071 0.000 1.000 143 G CA -0.291 44.852 45.100 0.071 0.000 0.664 143 G HN 1.486 nan 8.290 nan 0.000 0.513 144 G N -0.887 107.911 108.800 -0.003 0.000 2.728 144 G HA2 0.167 4.147 3.960 0.034 0.000 0.294 144 G HA3 0.167 4.147 3.960 0.034 0.000 0.294 144 G C -0.927 173.777 174.900 -0.326 0.000 1.342 144 G CA 0.205 45.165 45.100 -0.233 0.000 0.866 144 G HN 0.572 nan 8.290 nan 0.000 0.534 145 P HA -0.092 nan 4.420 nan 0.000 0.217 145 P C 1.825 179.028 177.300 -0.161 0.000 1.151 145 P CA 2.113 64.990 63.100 -0.372 0.000 0.849 145 P CB -0.060 31.379 31.700 -0.435 0.000 0.787 146 K N -0.665 119.679 120.400 -0.093 0.000 2.097 146 K HA -0.135 4.205 4.320 0.034 0.000 0.206 146 K C 1.972 178.567 176.600 -0.008 0.000 1.049 146 K CA 1.003 57.270 56.287 -0.034 0.000 0.933 146 K CB -0.273 32.224 32.500 -0.005 0.000 0.717 146 K HN 0.138 nan 8.250 nan 0.000 0.442 147 E N 0.711 120.907 120.200 -0.007 0.000 2.158 147 E HA -0.105 4.265 4.350 0.034 0.000 0.191 147 E C 1.951 178.591 176.600 0.066 0.000 0.982 147 E CA 0.537 56.955 56.400 0.031 0.000 0.823 147 E CB -0.071 29.643 29.700 0.022 0.000 0.766 147 E HN 0.135 nan 8.360 nan 0.000 0.468 148 L N 1.059 122.295 121.223 0.021 0.000 2.056 148 L HA -0.083 4.277 4.340 0.034 0.000 0.207 148 L C 2.060 179.029 176.870 0.165 0.000 1.078 148 L CA 1.793 56.683 54.840 0.083 0.000 0.749 148 L CB -0.873 41.201 42.059 0.025 0.000 0.901 148 L HN -0.014 nan 8.230 nan 0.000 0.433 149 T N -0.061 114.541 114.554 0.079 0.000 2.788 149 T HA -0.112 4.258 4.350 0.034 0.000 0.268 149 T C 1.899 176.670 174.700 0.118 0.000 1.044 149 T CA 1.254 63.404 62.100 0.083 0.000 1.139 149 T CB -0.463 68.418 68.868 0.021 0.000 0.867 149 T HN 0.517 nan 8.240 nan 0.000 0.454 150 A N 0.918 123.799 122.820 0.102 0.000 1.972 150 A HA -0.007 4.333 4.320 0.034 0.000 0.219 150 A C 1.979 179.662 177.584 0.166 0.000 1.169 150 A CA 1.193 53.291 52.037 0.102 0.000 0.635 150 A CB -0.875 18.166 19.000 0.068 0.000 0.810 150 A HN 0.520 nan 8.150 nan 0.000 0.446 151 F N 0.558 120.541 119.950 0.055 0.000 2.146 151 F HA -0.106 4.442 4.527 0.034 0.000 0.298 151 F C 1.816 177.663 175.800 0.078 0.000 1.096 151 F CA 1.638 59.675 58.000 0.061 0.000 1.275 151 F CB -0.287 38.742 39.000 0.048 0.000 1.008 151 F HN 0.138 nan 8.300 nan 0.000 0.480 152 L N -0.441 120.831 121.223 0.081 0.000 2.017 152 L HA -0.257 4.103 4.340 0.034 0.000 0.208 152 L C 2.760 179.614 176.870 -0.027 0.000 1.073 152 L CA 1.701 56.524 54.840 -0.028 0.000 0.745 152 L CB -1.185 40.945 42.059 0.118 0.000 0.894 152 L HN 0.277 nan 8.230 nan 0.000 0.432 153 H N 0.310 119.375 119.070 -0.008 0.000 2.352 153 H HA -0.205 4.372 4.556 0.034 0.000 0.299 153 H C 1.997 177.341 175.328 0.026 0.000 1.097 153 H CA 2.110 58.175 56.048 0.028 0.000 1.311 153 H CB 0.079 29.799 29.762 -0.069 0.000 1.377 153 H HN 0.298 nan 8.280 nan 0.000 0.504 154 N N 0.772 119.520 118.700 0.079 0.000 2.289 154 N HA -0.140 4.620 4.740 0.034 0.000 0.184 154 N C 2.023 177.467 175.510 -0.111 0.000 1.016 154 N CA 1.450 54.508 53.050 0.013 0.000 0.872 154 N CB -0.282 38.204 38.487 -0.002 0.000 0.973 154 N HN 0.549 nan 8.380 nan 0.000 0.433 155 M N -3.439 116.017 119.600 -0.240 0.000 2.505 155 M HA 0.405 4.905 4.480 0.034 0.000 0.230 155 M C 0.928 177.123 176.300 -0.174 0.000 1.153 155 M CA 0.593 55.738 55.300 -0.257 0.000 0.997 155 M CB 0.565 32.901 32.600 -0.439 0.000 1.606 155 M HN 0.018 nan 8.290 nan 0.000 0.481 156 G N 0.621 109.330 108.800 -0.151 0.000 2.176 156 G HA2 -0.225 3.755 3.960 0.034 0.000 0.232 156 G HA3 -0.225 3.755 3.960 0.034 0.000 0.232 156 G C -0.514 174.235 174.900 -0.252 0.000 0.986 156 G CA 0.126 45.090 45.100 -0.228 0.000 0.643 156 G HN 0.590 nan 8.290 nan 0.000 0.522 157 D N 0.366 120.701 120.400 -0.108 0.000 2.428 157 D HA 0.388 5.049 4.640 0.034 0.000 0.221 157 D C 0.872 177.219 176.300 0.080 0.000 1.123 157 D CA -0.389 53.587 54.000 -0.040 0.000 0.869 157 D CB -0.167 40.630 40.800 -0.005 0.000 1.032 157 D HN 0.546 nan 8.370 nan 0.000 0.506 158 H N 1.758 120.738 119.070 -0.150 0.000 2.519 158 H HA 0.137 4.714 4.556 0.035 0.000 0.289 158 H C 1.095 176.429 175.328 0.011 0.000 1.040 158 H CA -0.312 55.676 56.048 -0.101 0.000 1.165 158 H CB 1.338 31.016 29.762 -0.140 0.000 1.462 158 H HN 0.198 nan 8.280 nan 0.000 0.555 159 V N -0.343 119.640 119.914 0.115 0.000 2.948 159 V HA -0.039 4.102 4.120 0.034 0.000 0.234 159 V C 0.976 177.105 176.094 0.058 0.000 1.205 159 V CA 0.546 62.891 62.300 0.074 0.000 1.234 159 V CB 0.715 32.568 31.823 0.050 0.000 1.020 159 V HN 0.195 nan 8.190 nan 0.000 0.491 160 T N 4.603 119.194 114.554 0.061 0.000 2.902 160 T HA 0.318 4.689 4.350 0.034 0.000 0.301 160 T C -0.054 174.676 174.700 0.051 0.000 1.012 160 T CA 0.267 62.400 62.100 0.055 0.000 1.151 160 T CB -0.108 68.807 68.868 0.078 0.000 0.946 160 T HN 0.599 nan 8.240 nan 0.000 0.542 161 R N 1.976 122.487 120.500 0.019 0.000 2.604 161 R HA 0.707 5.067 4.340 0.034 0.000 0.281 161 R C -1.856 174.413 176.300 -0.052 0.000 1.020 161 R CA -1.134 54.964 56.100 -0.003 0.000 0.899 161 R CB 1.062 31.356 30.300 -0.011 0.000 1.205 161 R HN 0.414 nan 8.270 nan 0.000 0.450 162 L N 1.943 123.116 121.223 -0.083 0.000 2.322 162 L HA 0.446 4.806 4.340 0.034 0.000 0.281 162 L C -0.772 175.991 176.870 -0.178 0.000 1.014 162 L CA 0.217 54.942 54.840 -0.191 0.000 0.815 162 L CB 1.992 43.881 42.059 -0.284 0.000 1.247 162 L HN 0.864 nan 8.230 nan 0.000 0.421 163 D N 1.919 122.208 120.400 -0.185 0.000 2.457 163 D HA 0.249 4.910 4.640 0.034 0.000 0.254 163 D C 0.005 176.234 176.300 -0.118 0.000 1.097 163 D CA 0.091 54.017 54.000 -0.124 0.000 0.870 163 D CB 0.589 41.345 40.800 -0.073 0.000 1.253 163 D HN 0.386 nan 8.370 nan 0.000 0.500 164 R N -0.786 119.613 120.500 -0.168 0.000 2.950 164 R HA 0.593 4.954 4.340 0.034 0.000 0.253 164 R C -1.204 174.977 176.300 -0.199 0.000 1.168 164 R CA -0.881 55.182 56.100 -0.062 0.000 1.014 164 R CB 1.238 31.548 30.300 0.018 0.000 1.228 164 R HN -0.081 nan 8.270 nan 0.000 0.487 165 W N 0.195 121.439 121.300 -0.094 0.000 2.594 165 W HA 0.357 5.038 4.660 0.035 0.000 0.365 165 W C 0.122 176.614 176.519 -0.045 0.000 1.196 165 W CA -0.559 56.743 57.345 -0.072 0.000 1.258 165 W CB 0.414 29.859 29.460 -0.025 0.000 1.405 165 W HN 0.143 nan 8.180 nan 0.000 0.640 166 E N 2.341 122.706 120.200 0.276 0.000 2.360 166 E HA 0.040 4.411 4.350 0.034 0.000 0.269 166 E C -1.502 175.199 176.600 0.168 0.000 1.022 166 E CA -0.985 55.532 56.400 0.195 0.000 0.887 166 E CB 1.109 30.938 29.700 0.214 0.000 0.990 166 E HN 0.139 nan 8.360 nan 0.000 0.426 167 P HA 0.075 nan 4.420 nan 0.000 0.252 167 P C 0.414 177.758 177.300 0.073 0.000 1.218 167 P CA 0.330 63.489 63.100 0.098 0.000 0.807 167 P CB 0.623 32.372 31.700 0.081 0.000 1.072 168 E N 1.180 121.423 120.200 0.072 0.000 2.171 168 E HA -0.164 4.206 4.350 0.034 0.000 0.197 168 E C 1.866 178.479 176.600 0.021 0.000 0.997 168 E CA 1.150 57.579 56.400 0.048 0.000 0.810 168 E CB -1.249 28.485 29.700 0.057 0.000 0.738 168 E HN 0.317 nan 8.360 nan 0.000 0.467 169 L N -0.990 120.233 121.223 0.000 0.000 2.450 169 L HA -0.066 4.294 4.340 0.034 0.000 0.224 169 L C 0.741 177.592 176.870 -0.031 0.000 1.149 169 L CA 1.591 56.392 54.840 -0.064 0.000 0.816 169 L CB -0.541 41.400 42.059 -0.197 0.000 0.932 169 L HN -0.062 nan 8.230 nan 0.000 0.449 170 N N -0.254 118.453 118.700 0.012 0.000 2.322 170 N HA 0.017 4.777 4.740 0.034 0.000 0.194 170 N C 1.253 176.777 175.510 0.023 0.000 1.126 170 N CA 0.151 53.219 53.050 0.029 0.000 0.845 170 N CB -0.049 38.468 38.487 0.050 0.000 0.976 170 N HN 0.486 nan 8.380 nan 0.000 0.475 171 E N 1.221 121.429 120.200 0.013 0.000 2.171 171 E HA -0.165 4.205 4.350 0.034 0.000 0.197 171 E C 0.717 177.323 176.600 0.010 0.000 0.997 171 E CA 0.776 57.183 56.400 0.012 0.000 0.810 171 E CB -0.115 29.589 29.700 0.007 0.000 0.738 171 E HN 0.416 nan 8.360 nan 0.000 0.467 172 A N 0.624 123.447 122.820 0.005 0.000 2.745 172 A HA -0.229 4.111 4.320 0.034 0.000 0.296 172 A C 0.274 177.856 177.584 -0.003 0.000 1.500 172 A CA 0.390 52.430 52.037 0.006 0.000 0.766 172 A CB -2.468 16.549 19.000 0.027 0.000 1.030 172 A HN 0.292 nan 8.150 nan 0.000 0.489 173 I N 0.546 121.109 120.570 -0.011 0.000 2.598 173 I HA 0.115 4.305 4.170 0.034 0.000 0.284 173 I C -1.623 174.478 176.117 -0.027 0.000 1.140 173 I CA -1.512 59.779 61.300 -0.015 0.000 1.420 173 I CB 0.541 38.532 38.000 -0.015 0.000 1.387 173 I HN 0.162 nan 8.210 nan 0.000 0.553 174 P HA -0.019 nan 4.420 nan 0.000 0.262 174 P C -0.103 177.167 177.300 -0.049 0.000 1.182 174 P CA 0.425 63.502 63.100 -0.040 0.000 0.761 174 P CB 0.239 31.922 31.700 -0.028 0.000 0.795 175 N N -0.750 117.907 118.700 -0.071 0.000 2.863 175 N HA -0.200 4.560 4.740 0.034 0.000 0.245 175 N C -0.058 175.415 175.510 -0.061 0.000 1.001 175 N CA 1.151 54.158 53.050 -0.071 0.000 0.901 175 N CB -1.488 36.967 38.487 -0.055 0.000 1.124 175 N HN 0.521 nan 8.380 nan 0.000 0.582 176 D N 1.217 121.583 120.400 -0.057 0.000 2.264 176 D HA 0.191 4.851 4.640 0.034 0.000 0.250 176 D C 0.948 177.214 176.300 -0.057 0.000 1.113 176 D CA 0.041 54.013 54.000 -0.047 0.000 0.871 176 D CB 0.730 41.507 40.800 -0.037 0.000 1.167 176 D HN 0.121 nan 8.370 nan 0.000 0.447 177 E N 2.191 122.361 120.200 -0.050 0.000 2.478 177 E HA 0.040 4.410 4.350 0.034 0.000 0.194 177 E C 0.265 176.836 176.600 -0.049 0.000 1.045 177 E CA -0.025 56.344 56.400 -0.052 0.000 0.868 177 E CB 0.414 30.088 29.700 -0.042 0.000 0.885 177 E HN 0.302 nan 8.360 nan 0.000 0.505 178 R N 2.029 122.501 120.500 -0.047 0.000 2.623 178 R HA -0.035 4.325 4.340 0.034 0.000 0.271 178 R C -0.100 176.160 176.300 -0.066 0.000 1.043 178 R CA 0.314 56.383 56.100 -0.052 0.000 1.083 178 R CB 0.154 30.428 30.300 -0.044 0.000 0.974 178 R HN 0.089 nan 8.270 nan 0.000 0.436 179 D N 0.338 120.687 120.400 -0.085 0.000 2.751 179 D HA -0.166 4.494 4.640 0.034 0.000 0.233 179 D C -0.081 176.169 176.300 -0.084 0.000 1.149 179 D CA 1.730 55.665 54.000 -0.109 0.000 0.682 179 D CB -1.067 39.655 40.800 -0.131 0.000 1.068 179 D HN 0.736 nan 8.370 nan 0.000 0.429 180 T N -3.988 110.525 114.554 -0.069 0.000 2.940 180 T HA 0.724 5.094 4.350 0.034 0.000 0.288 180 T C 0.099 174.766 174.700 -0.054 0.000 1.045 180 T CA -0.502 61.552 62.100 -0.076 0.000 1.018 180 T CB 3.402 72.225 68.868 -0.074 0.000 1.151 180 T HN 0.036 nan 8.240 nan 0.000 0.529 181 T N -0.284 114.225 114.554 -0.076 0.000 2.696 181 T HA 0.690 5.060 4.350 0.034 0.000 0.291 181 T C -1.463 173.250 174.700 0.021 0.000 1.095 181 T CA -0.901 61.191 62.100 -0.014 0.000 1.026 181 T CB 1.499 70.379 68.868 0.020 0.000 1.390 181 T HN 0.733 nan 8.240 nan 0.000 0.513 182 M N 1.538 121.190 119.600 0.086 0.000 2.602 182 M HA 0.390 4.890 4.480 0.034 0.000 0.312 182 M C -1.897 174.517 176.300 0.191 0.000 1.181 182 M CA -2.210 53.182 55.300 0.153 0.000 0.910 182 M CB 2.520 35.178 32.600 0.098 0.000 1.723 182 M HN 0.358 nan 8.290 nan 0.000 0.459 183 P HA -0.141 nan 4.420 nan 0.000 0.215 183 P C 0.929 178.282 177.300 0.087 0.000 1.157 183 P CA 1.661 64.866 63.100 0.175 0.000 0.868 183 P CB 0.056 31.818 31.700 0.103 0.000 0.788 184 A N -0.185 122.672 122.820 0.061 0.000 1.902 184 A HA -0.126 4.214 4.320 0.034 0.000 0.217 184 A C 2.314 179.914 177.584 0.027 0.000 1.181 184 A CA 2.161 54.212 52.037 0.023 0.000 0.623 184 A CB -1.610 17.398 19.000 0.014 0.000 0.818 184 A HN 0.194 nan 8.150 nan 0.000 0.443 185 A N -0.927 121.920 122.820 0.046 0.000 1.873 185 A HA -0.092 4.249 4.320 0.034 0.000 0.215 185 A C 2.195 179.813 177.584 0.057 0.000 1.186 185 A CA 2.257 54.318 52.037 0.039 0.000 0.616 185 A CB -0.500 18.528 19.000 0.046 0.000 0.823 185 A HN 0.592 nan 8.150 nan 0.000 0.442 186 M N 0.354 120.014 119.600 0.100 0.000 2.159 186 M HA 0.019 4.519 4.480 0.034 0.000 0.263 186 M C 2.073 178.422 176.300 0.081 0.000 1.063 186 M CA 1.729 57.104 55.300 0.124 0.000 1.110 186 M CB -0.643 32.093 32.600 0.226 0.000 1.374 186 M HN 0.348 nan 8.290 nan 0.000 0.411 187 A N -1.171 121.680 122.820 0.052 0.000 1.898 187 A HA -0.128 4.213 4.320 0.034 0.000 0.216 187 A C 2.216 179.807 177.584 0.012 0.000 1.181 187 A CA 2.226 54.273 52.037 0.016 0.000 0.620 187 A CB -1.388 17.599 19.000 -0.021 0.000 0.819 187 A HN 0.558 nan 8.150 nan 0.000 0.442 188 T N -0.375 114.183 114.554 0.006 0.000 2.788 188 T HA -0.103 4.267 4.350 0.034 0.000 0.268 188 T C 1.988 176.688 174.700 0.001 0.000 1.044 188 T CA 1.918 64.013 62.100 -0.008 0.000 1.139 188 T CB -0.418 68.436 68.868 -0.023 0.000 0.867 188 T HN 0.544 nan 8.240 nan 0.000 0.454 189 T N 2.085 116.650 114.554 0.019 0.000 2.777 189 T HA 0.018 4.389 4.350 0.034 0.000 0.266 189 T C 1.860 176.591 174.700 0.052 0.000 1.040 189 T CA 0.650 62.769 62.100 0.031 0.000 1.141 189 T CB -0.367 68.534 68.868 0.055 0.000 0.868 189 T HN 0.111 nan 8.240 nan 0.000 0.444 190 L N 1.507 122.767 121.223 0.060 0.000 2.046 190 L HA 0.053 4.413 4.340 0.034 0.000 0.208 190 L C 2.489 179.390 176.870 0.052 0.000 1.077 190 L CA 1.709 56.590 54.840 0.069 0.000 0.747 190 L CB -0.541 41.560 42.059 0.069 0.000 0.896 190 L HN 0.079 nan 8.230 nan 0.000 0.432 191 R N -0.302 120.217 120.500 0.031 0.000 2.083 191 R HA -0.207 4.154 4.340 0.034 0.000 0.237 191 R C 2.269 178.577 176.300 0.014 0.000 1.137 191 R CA 1.935 58.045 56.100 0.017 0.000 0.951 191 R CB -0.177 30.123 30.300 -0.000 0.000 0.851 191 R HN 0.356 nan 8.270 nan 0.000 0.434 192 K N 0.286 120.692 120.400 0.010 0.000 2.097 192 K HA -0.127 4.214 4.320 0.034 0.000 0.206 192 K C 2.155 178.772 176.600 0.028 0.000 1.049 192 K CA 1.500 57.789 56.287 0.005 0.000 0.933 192 K CB -0.147 32.344 32.500 -0.014 0.000 0.717 192 K HN 0.236 nan 8.250 nan 0.000 0.442 193 L N 0.704 121.960 121.223 0.054 0.000 2.093 193 L HA -0.144 4.216 4.340 0.034 0.000 0.208 193 L C 2.015 178.922 176.870 0.063 0.000 1.085 193 L CA 1.023 55.913 54.840 0.083 0.000 0.755 193 L CB -0.246 41.883 42.059 0.118 0.000 0.904 193 L HN 0.178 nan 8.230 nan 0.000 0.435 194 L N -1.130 120.124 121.223 0.051 0.000 2.591 194 L HA 0.034 4.395 4.340 0.034 0.000 0.228 194 L C 1.716 178.593 176.870 0.012 0.000 1.133 194 L CA 0.945 55.807 54.840 0.038 0.000 0.880 194 L CB -0.386 41.703 42.059 0.051 0.000 1.033 194 L HN 0.427 nan 8.230 nan 0.000 0.450 195 T N -5.454 109.105 114.554 0.008 0.000 3.073 195 T HA 0.169 4.540 4.350 0.034 0.000 0.264 195 T C 0.887 175.583 174.700 -0.006 0.000 0.893 195 T CA 0.313 62.409 62.100 -0.007 0.000 0.863 195 T CB 0.150 69.009 68.868 -0.015 0.000 1.247 195 T HN 0.093 nan 8.240 nan 0.000 0.546 196 G N 0.906 109.706 108.800 0.001 0.000 2.616 196 G HA2 0.441 4.421 3.960 0.034 0.000 0.268 196 G HA3 0.441 4.421 3.960 0.034 0.000 0.268 196 G C 0.216 175.118 174.900 0.003 0.000 1.213 196 G CA -0.583 44.515 45.100 -0.002 0.000 0.926 196 G HN 0.426 nan 8.290 nan 0.000 0.523 197 E N -0.005 120.195 120.200 0.000 0.000 2.512 197 E HA 0.018 4.388 4.350 0.034 0.000 0.195 197 E C 2.113 178.724 176.600 0.018 0.000 1.083 197 E CA -0.362 56.041 56.400 0.006 0.000 0.873 197 E CB 0.102 29.802 29.700 0.001 0.000 0.897 197 E HN 0.441 nan 8.360 nan 0.000 0.514 198 L N 0.427 121.664 121.223 0.024 0.000 2.042 198 L HA -0.108 4.253 4.340 0.034 0.000 0.210 198 L C 0.457 177.373 176.870 0.077 0.000 1.076 198 L CA 1.212 56.081 54.840 0.048 0.000 0.749 198 L CB 0.236 42.327 42.059 0.054 0.000 0.893 198 L HN 0.093 nan 8.230 nan 0.000 0.432 199 L N -1.533 119.727 121.223 0.063 0.000 2.323 199 L HA 0.347 4.708 4.340 0.034 0.000 0.265 199 L C 0.294 177.180 176.870 0.028 0.000 1.012 199 L CA -0.924 53.950 54.840 0.057 0.000 0.820 199 L CB 1.781 43.875 42.059 0.059 0.000 1.334 199 L HN 0.011 nan 8.230 nan 0.000 0.427 200 T N -1.838 112.727 114.554 0.018 0.000 2.802 200 T HA 0.093 4.463 4.350 0.034 0.000 0.305 200 T C 1.234 175.929 174.700 -0.009 0.000 1.053 200 T CA -0.659 61.443 62.100 0.004 0.000 1.058 200 T CB 0.755 69.623 68.868 -0.001 0.000 0.988 200 T HN 0.347 nan 8.240 nan 0.000 0.539 201 L N 1.103 122.317 121.223 -0.015 0.000 2.083 201 L HA -0.044 4.316 4.340 0.034 0.000 0.209 201 L C 3.007 179.854 176.870 -0.039 0.000 1.083 201 L CA 2.331 57.156 54.840 -0.025 0.000 0.752 201 L CB -2.123 39.920 42.059 -0.025 0.000 0.899 201 L HN 1.009 nan 8.230 nan 0.000 0.433 202 A N -1.153 121.643 122.820 -0.040 0.000 1.902 202 A HA -0.192 4.148 4.320 0.034 0.000 0.217 202 A C 2.544 180.076 177.584 -0.087 0.000 1.181 202 A CA 2.073 54.074 52.037 -0.059 0.000 0.623 202 A CB -0.563 18.408 19.000 -0.048 0.000 0.818 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 S N -1.139 114.522 115.700 -0.064 0.000 2.387 203 S HA -0.110 4.381 4.470 0.034 0.000 0.226 203 S C 2.098 176.648 174.600 -0.084 0.000 1.026 203 S CA 1.042 59.196 58.200 -0.078 0.000 0.972 203 S CB -0.327 62.859 63.200 -0.023 0.000 0.814 203 S HN 0.654 nan 8.310 nan 0.000 0.477 204 R N 1.185 121.659 120.500 -0.045 0.000 2.080 204 R HA -0.186 4.175 4.340 0.034 0.000 0.236 204 R C 2.354 178.619 176.300 -0.058 0.000 1.137 204 R CA 1.848 57.931 56.100 -0.027 0.000 0.943 204 R CB -0.383 29.909 30.300 -0.014 0.000 0.846 204 R HN 0.245 nan 8.270 nan 0.000 0.431 205 Q N 0.487 120.240 119.800 -0.079 0.000 2.167 205 Q HA -0.202 4.159 4.340 0.034 0.000 0.202 205 Q C 1.932 177.823 176.000 -0.183 0.000 0.970 205 Q CA 1.931 57.679 55.803 -0.090 0.000 0.855 205 Q CB -0.157 28.535 28.738 -0.077 0.000 0.911 205 Q HN 0.347 nan 8.270 nan 0.000 0.438 206 Q N -0.436 119.189 119.800 -0.291 0.000 2.084 206 Q HA -0.119 4.241 4.340 0.034 0.000 0.202 206 Q C 1.774 177.328 176.000 -0.743 0.000 0.978 206 Q CA 1.432 56.874 55.803 -0.602 0.000 0.844 206 Q CB -0.567 27.750 28.738 -0.701 0.000 0.898 206 Q HN 0.461 nan 8.270 nan 0.000 0.426 207 L N -0.149 120.854 121.223 -0.368 0.000 2.046 207 L HA -0.059 4.301 4.340 0.034 0.000 0.208 207 L C 2.064 178.953 176.870 0.030 0.000 1.077 207 L CA 1.668 56.478 54.840 -0.050 0.000 0.747 207 L CB -0.570 41.531 42.059 0.070 0.000 0.896 207 L HN 0.381 nan 8.230 nan 0.000 0.432 208 I N -0.442 120.129 120.570 0.001 0.000 2.226 208 I HA -0.281 3.910 4.170 0.034 0.000 0.245 208 I C 2.009 178.158 176.117 0.054 0.000 1.100 208 I CA 1.276 62.628 61.300 0.086 0.000 1.374 208 I CB -0.543 37.533 38.000 0.127 0.000 1.057 208 I HN 0.271 nan 8.210 nan 0.000 0.413 209 D N 0.118 120.483 120.400 -0.059 0.000 2.117 209 D HA -0.193 4.467 4.640 0.034 0.000 0.197 209 D C 1.985 178.304 176.300 0.032 0.000 0.987 209 D CA 1.143 55.102 54.000 -0.068 0.000 0.829 209 D CB -0.231 40.455 40.800 -0.190 0.000 0.961 209 D HN 0.370 nan 8.370 nan 0.000 0.460 210 W N 0.662 121.963 121.300 0.001 0.000 2.388 210 W HA 0.036 4.716 4.660 0.033 0.000 0.294 210 W C 2.295 178.801 176.519 -0.021 0.000 1.212 210 W CA 0.391 57.728 57.345 -0.014 0.000 1.271 210 W CB -0.877 28.572 29.460 -0.019 0.000 1.126 210 W HN 0.088 nan 8.180 nan 0.000 0.535 211 M N -0.293 119.434 119.600 0.211 0.000 2.254 211 M HA -0.125 4.376 4.480 0.034 0.000 0.265 211 M C 1.771 178.079 176.300 0.014 0.000 1.066 211 M CA 1.399 56.762 55.300 0.105 0.000 1.123 211 M CB -0.549 32.113 32.600 0.104 0.000 1.388 211 M HN -0.031 nan 8.290 nan 0.000 0.425 212 E N 0.695 120.880 120.200 -0.025 0.000 2.150 212 E HA 0.001 4.372 4.350 0.034 0.000 0.193 212 E C 0.613 177.169 176.600 -0.074 0.000 0.985 212 E CA 0.281 56.594 56.400 -0.145 0.000 0.814 212 E CB 0.105 29.695 29.700 -0.183 0.000 0.752 212 E HN 0.405 nan 8.360 nan 0.000 0.466 213 A N 1.667 124.490 122.820 0.004 0.000 2.371 213 A HA 0.247 4.588 4.320 0.034 0.000 0.257 213 A C -0.399 177.194 177.584 0.015 0.000 1.089 213 A CA -0.110 51.939 52.037 0.021 0.000 0.794 213 A CB 0.609 19.651 19.000 0.070 0.000 1.029 213 A HN 0.101 nan 8.150 nan 0.000 0.488 214 D N -0.320 120.084 120.400 0.007 0.000 2.769 214 D HA 0.431 5.092 4.640 0.034 0.000 0.219 214 D C -0.309 175.998 176.300 0.011 0.000 1.245 214 D CA -0.427 53.577 54.000 0.007 0.000 0.801 214 D CB 1.030 41.825 40.800 -0.008 0.000 1.598 214 D HN 0.203 nan 8.370 nan 0.000 0.485 215 K N 2.165 122.578 120.400 0.021 0.000 2.517 215 K HA 0.192 4.533 4.320 0.034 0.000 0.210 215 K C 0.788 177.411 176.600 0.038 0.000 1.166 215 K CA 0.564 56.868 56.287 0.028 0.000 1.030 215 K CB 1.563 34.084 32.500 0.036 0.000 0.974 215 K HN 0.393 nan 8.250 nan 0.000 0.585 216 V N -4.364 115.569 119.914 0.032 0.000 3.359 216 V HA 0.430 4.571 4.120 0.034 0.000 0.270 216 V C 1.241 177.339 176.094 0.007 0.000 1.583 216 V CA 0.383 62.701 62.300 0.030 0.000 1.019 216 V CB 0.712 32.564 31.823 0.048 0.000 0.831 216 V HN -0.045 nan 8.190 nan 0.000 0.426 217 A N 1.180 124.001 122.820 0.002 0.000 2.379 217 A HA 0.576 4.916 4.320 0.034 0.000 0.236 217 A C 1.975 179.552 177.584 -0.011 0.000 1.272 217 A CA 0.733 52.766 52.037 -0.007 0.000 0.886 217 A CB -0.739 18.256 19.000 -0.009 0.000 0.962 217 A HN 0.729 nan 8.150 nan 0.000 0.504 218 G N 1.512 110.307 108.800 -0.009 0.000 2.469 218 G HA2 -0.198 3.782 3.960 0.034 0.000 0.219 218 G HA3 -0.198 3.782 3.960 0.034 0.000 0.219 218 G C -0.472 174.417 174.900 -0.017 0.000 1.150 218 G CA 1.275 46.367 45.100 -0.014 0.000 0.763 218 G HN 0.518 nan 8.290 nan 0.000 0.561 219 P HA 0.154 nan 4.420 nan 0.000 0.242 219 P C 0.942 178.232 177.300 -0.018 0.000 1.197 219 P CA 0.373 63.463 63.100 -0.016 0.000 0.765 219 P CB 0.132 31.825 31.700 -0.012 0.000 0.936 220 L N -1.975 119.238 121.223 -0.018 0.000 2.630 220 L HA 0.201 4.561 4.340 0.034 0.000 0.170 220 L C 2.097 178.957 176.870 -0.018 0.000 1.724 220 L CA -0.568 54.262 54.840 -0.016 0.000 3.098 220 L CB -1.062 40.988 42.059 -0.014 0.000 2.970 220 L HN -0.280 nan 8.230 nan 0.000 0.834 221 L N -0.188 121.030 121.223 -0.009 0.000 2.131 221 L HA -0.142 4.219 4.340 0.034 0.000 0.210 221 L C 2.744 179.598 176.870 -0.026 0.000 1.092 221 L CA 1.229 56.066 54.840 -0.004 0.000 0.759 221 L CB -0.528 41.546 42.059 0.026 0.000 0.903 221 L HN 0.395 nan 8.230 nan 0.000 0.435 222 R N -0.021 120.462 120.500 -0.028 0.000 2.152 222 R HA -0.133 4.227 4.340 0.034 0.000 0.232 222 R C 2.514 178.782 176.300 -0.055 0.000 1.117 222 R CA 1.496 57.572 56.100 -0.041 0.000 0.981 222 R CB -0.356 29.922 30.300 -0.035 0.000 0.870 222 R HN 0.462 nan 8.270 nan 0.000 0.451 223 S N -0.319 115.352 115.700 -0.049 0.000 2.515 223 S HA 0.014 4.504 4.470 0.034 0.000 0.231 223 S C 1.646 176.200 174.600 -0.077 0.000 0.987 223 S CA 0.809 58.976 58.200 -0.055 0.000 0.936 223 S CB 0.382 63.557 63.200 -0.042 0.000 0.766 223 S HN 0.322 nan 8.310 nan 0.000 0.528 224 A N 0.031 122.795 122.820 -0.093 0.000 2.431 224 A HA 0.567 4.908 4.320 0.034 0.000 0.239 224 A C 0.362 177.815 177.584 -0.218 0.000 1.230 224 A CA -0.472 51.485 52.037 -0.133 0.000 0.928 224 A CB -0.070 18.865 19.000 -0.108 0.000 1.006 224 A HN 0.467 nan 8.150 nan 0.000 0.520 225 L N 1.941 123.045 121.223 -0.198 0.000 2.360 225 L HA 0.411 4.771 4.340 0.034 0.000 0.276 225 L C -2.432 174.235 176.870 -0.340 0.000 1.121 225 L CA -1.519 53.152 54.840 -0.282 0.000 0.845 225 L CB 0.426 42.411 42.059 -0.123 0.000 1.143 225 L HN 0.023 nan 8.230 nan 0.000 0.452 226 P HA 0.284 nan 4.420 nan 0.000 0.274 226 P C -1.161 176.032 177.300 -0.180 0.000 1.237 226 P CA -0.523 62.290 63.100 -0.477 0.000 0.793 226 P CB 0.635 31.854 31.700 -0.802 0.000 0.977 227 A N 1.395 124.177 122.820 -0.063 0.000 2.511 227 A HA 0.428 4.768 4.320 0.034 0.000 0.242 227 A C 1.465 179.136 177.584 0.145 0.000 1.069 227 A CA 0.802 52.857 52.037 0.029 0.000 0.763 227 A CB -1.359 17.648 19.000 0.012 0.000 1.001 227 A HN 0.881 nan 8.150 nan 0.000 0.498 228 G N 0.513 109.401 108.800 0.147 0.000 2.217 228 G HA2 -0.236 3.745 3.960 0.034 0.000 0.246 228 G HA3 -0.236 3.745 3.960 0.034 0.000 0.246 228 G C -0.004 175.023 174.900 0.212 0.000 0.990 228 G CA 0.291 45.488 45.100 0.161 0.000 0.627 228 G HN 0.748 nan 8.290 nan 0.000 0.522 229 W N 0.373 121.648 121.300 -0.043 0.000 2.215 229 W HA 0.718 5.394 4.660 0.027 0.000 0.342 229 W C 0.438 176.982 176.519 0.041 0.000 1.237 229 W CA -0.988 56.335 57.345 -0.037 0.000 1.283 229 W CB 0.306 29.695 29.460 -0.119 0.000 1.131 229 W HN 0.125 nan 8.180 nan 0.000 0.606 230 F N 4.068 124.065 119.950 0.079 0.000 2.425 230 F HA 0.705 5.251 4.527 0.033 0.000 0.331 230 F C -0.838 175.017 175.800 0.091 0.000 1.085 230 F CA -1.586 56.444 58.000 0.050 0.000 1.028 230 F CB 0.622 39.615 39.000 -0.012 0.000 1.177 230 F HN 0.174 nan 8.300 nan 0.000 0.487 231 I N 4.389 124.619 120.570 -0.568 0.000 2.680 231 I HA 0.648 4.838 4.170 0.034 0.000 0.291 231 I C -1.911 173.864 176.117 -0.570 0.000 1.244 231 I CA -0.571 60.546 61.300 -0.305 0.000 1.042 231 I CB 1.710 39.675 38.000 -0.059 0.000 1.277 231 I HN 0.850 nan 8.210 nan 0.000 0.423 232 A N 5.728 128.410 122.820 -0.230 0.000 2.335 232 A HA 0.804 5.145 4.320 0.034 0.000 0.304 232 A C -1.503 176.089 177.584 0.013 0.000 1.118 232 A CA -0.383 51.589 52.037 -0.108 0.000 0.757 232 A CB 0.911 19.974 19.000 0.105 0.000 1.188 232 A HN 0.719 nan 8.150 nan 0.000 0.460 233 D N 0.940 121.340 120.400 0.000 0.000 2.626 233 D HA 0.733 5.394 4.640 0.034 0.000 0.278 233 D C -1.022 175.288 176.300 0.017 0.000 1.211 233 D CA -0.682 53.329 54.000 0.018 0.000 0.903 233 D CB 1.308 42.111 40.800 0.005 0.000 1.408 233 D HN 0.270 nan 8.370 nan 0.000 0.454 234 K N -0.104 120.303 120.400 0.012 0.000 2.588 234 K HA 0.512 4.852 4.320 0.034 0.000 0.250 234 K C -1.146 175.454 176.600 0.001 0.000 0.972 234 K CA -0.339 55.952 56.287 0.007 0.000 0.821 234 K CB 1.544 34.051 32.500 0.012 0.000 1.249 234 K HN 0.616 nan 8.250 nan 0.000 0.442 235 S N 1.307 117.007 115.700 -0.000 0.000 2.738 235 S HA 0.939 5.429 4.470 0.034 0.000 0.284 235 S C 0.138 174.752 174.600 0.024 0.000 1.146 235 S CA -0.414 57.786 58.200 -0.001 0.000 0.997 235 S CB 1.633 64.828 63.200 -0.009 0.000 1.081 235 S HN 0.777 nan 8.310 nan 0.000 0.553 236 G N -1.168 107.656 108.800 0.039 0.000 2.720 236 G HA2 0.721 4.701 3.960 0.034 0.000 0.295 236 G HA3 0.721 4.701 3.960 0.034 0.000 0.295 236 G C -1.544 173.389 174.900 0.055 0.000 1.437 236 G CA -0.424 44.717 45.100 0.068 0.000 0.886 236 G HN 1.276 nan 8.290 nan 0.000 0.509 237 A N -0.113 122.727 122.820 0.033 0.000 2.459 237 A HA 0.964 5.305 4.320 0.034 0.000 0.296 237 A C 0.047 177.648 177.584 0.027 0.000 1.039 237 A CA 0.101 52.151 52.037 0.022 0.000 0.698 237 A CB 1.718 20.703 19.000 -0.025 0.000 1.261 237 A HN 1.952 nan 8.150 nan 0.000 0.405 241 R N -0.096 120.421 120.500 0.029 0.000 3.627 241 R HA -0.266 4.095 4.340 0.034 0.000 0.281 241 R C 0.699 177.024 176.300 0.042 0.000 1.140 241 R CA 0.879 56.997 56.100 0.031 0.000 0.761 241 R CB -2.032 28.284 30.300 0.026 0.000 1.181 241 R HN 1.051 nan 8.270 nan 0.000 0.472 242 G N -0.746 108.079 108.800 0.042 0.000 2.179 242 G HA2 -0.398 3.582 3.960 0.034 0.000 0.260 242 G HA3 -0.398 3.582 3.960 0.034 0.000 0.260 242 G C 0.176 175.118 174.900 0.071 0.000 0.977 242 G CA 0.367 45.498 45.100 0.051 0.000 0.641 242 G HN 0.859 nan 8.290 nan 0.000 0.533 243 S N -0.552 115.195 115.700 0.078 0.000 2.549 243 S HA 0.632 5.123 4.470 0.034 0.000 0.286 243 S C 0.101 174.764 174.600 0.105 0.000 1.314 243 S CA 0.502 58.769 58.200 0.111 0.000 1.062 243 S CB 2.147 65.412 63.200 0.107 0.000 0.865 243 S HN 1.040 nan 8.310 nan 0.000 0.498 244 R N 0.786 121.366 120.500 0.133 0.000 2.643 244 R HA 0.736 5.096 4.340 0.034 0.000 0.269 244 R C -0.463 175.916 176.300 0.132 0.000 1.037 244 R CA 0.315 56.477 56.100 0.103 0.000 0.894 244 R CB 1.644 31.982 30.300 0.063 0.000 1.238 244 R HN 1.140 nan 8.270 nan 0.000 0.459 245 G N 1.933 110.784 108.800 0.086 0.000 2.506 245 G HA2 0.590 4.570 3.960 0.034 0.000 0.292 245 G HA3 0.590 4.570 3.960 0.034 0.000 0.292 245 G C -1.868 172.966 174.900 -0.110 0.000 1.425 245 G CA -0.349 44.734 45.100 -0.029 0.000 0.788 245 G HN 0.683 nan 8.290 nan 0.000 0.490 246 I N -0.072 120.335 120.570 -0.272 0.000 2.787 246 I HA 0.638 4.828 4.170 0.034 0.000 0.294 246 I C -1.340 174.638 176.117 -0.232 0.000 1.365 246 I CA -1.331 59.867 61.300 -0.170 0.000 1.029 246 I CB 2.153 40.104 38.000 -0.083 0.000 1.313 246 I HN 0.770 nan 8.210 nan 0.000 0.431 247 I N 4.341 124.839 120.570 -0.121 0.000 2.646 247 I HA 1.011 5.202 4.170 0.034 0.000 0.299 247 I C -0.916 175.197 176.117 -0.006 0.000 1.036 247 I CA -0.410 60.842 61.300 -0.080 0.000 1.074 247 I CB 1.930 39.916 38.000 -0.024 0.000 1.258 247 I HN 0.681 nan 8.210 nan 0.000 0.430 248 A N 3.784 126.620 122.820 0.027 0.000 2.608 248 A HA 0.887 5.228 4.320 0.034 0.000 0.292 248 A C -1.447 176.212 177.584 0.125 0.000 1.066 248 A CA -0.430 51.653 52.037 0.076 0.000 0.676 248 A CB 1.521 20.569 19.000 0.079 0.000 1.277 248 A HN 1.357 nan 8.150 nan 0.000 0.413 249 A N 1.140 124.071 122.820 0.185 0.000 2.330 249 A HA 0.813 5.154 4.320 0.034 0.000 0.313 249 A C -0.491 177.317 177.584 0.373 0.000 1.124 249 A CA -0.264 51.922 52.037 0.249 0.000 0.774 249 A CB 0.309 19.463 19.000 0.256 0.000 1.198 249 A HN 2.168 nan 8.150 nan 0.000 0.465 250 L N 0.226 121.682 121.223 0.389 0.000 2.479 250 L HA 1.084 5.445 4.340 0.034 0.000 0.255 250 L C -0.258 176.844 176.870 0.387 0.000 1.026 250 L CA -0.631 54.481 54.840 0.453 0.000 0.842 250 L CB 2.058 44.346 42.059 0.382 0.000 1.444 250 L HN 1.260 nan 8.230 nan 0.000 0.409 251 G N 0.100 109.004 108.800 0.173 0.000 2.387 251 G HA2 0.510 4.490 3.960 0.034 0.000 0.294 251 G HA3 0.510 4.490 3.960 0.034 0.000 0.294 251 G C -3.434 170.880 174.900 -0.977 0.000 1.509 251 G CA -0.624 44.280 45.100 -0.327 0.000 0.806 251 G HN 0.550 nan 8.290 nan 0.000 0.546 255 G N 1.463 110.228 108.800 -0.059 0.000 2.166 255 G HA2 -0.336 3.644 3.960 0.034 0.000 0.260 255 G HA3 -0.336 3.644 3.960 0.034 0.000 0.260 255 G C 0.221 175.121 174.900 0.000 0.000 0.986 255 G CA 0.689 45.830 45.100 0.068 0.000 0.683 255 G HN 0.325 nan 8.290 nan 0.000 0.527 256 K N 0.549 120.845 120.400 -0.173 0.000 2.422 256 K HA 0.483 4.823 4.320 0.034 0.000 0.251 256 K C -2.826 173.504 176.600 -0.449 0.000 0.933 256 K CA -2.062 53.974 56.287 -0.418 0.000 0.798 256 K CB 3.359 35.692 32.500 -0.278 0.000 1.238 256 K HN 0.013 nan 8.250 nan 0.000 0.428 257 P HA 0.058 nan 4.420 nan 0.000 0.279 257 P C -0.172 177.064 177.300 -0.106 0.000 1.239 257 P CA -0.233 62.698 63.100 -0.282 0.000 0.789 257 P CB 1.279 32.778 31.700 -0.334 0.000 0.933 258 S N 1.685 117.432 115.700 0.077 0.000 2.744 258 S HA 0.266 4.757 4.470 0.034 0.000 0.265 258 S C 0.500 175.162 174.600 0.103 0.000 1.065 258 S CA -0.482 57.770 58.200 0.087 0.000 1.191 258 S CB 0.364 63.639 63.200 0.125 0.000 1.150 258 S HN 0.421 nan 8.310 nan 0.000 0.646 259 R N 0.000 120.618 120.500 0.196 0.000 2.774 259 R HA 0.649 5.009 4.340 0.034 0.000 0.272 259 R C -1.701 174.684 176.300 0.142 0.000 1.000 259 R CA -0.662 55.498 56.100 0.099 0.000 0.906 259 R CB 1.723 32.006 30.300 -0.028 0.000 1.227 259 R HN 0.170 nan 8.270 nan 0.000 0.468 260 I N 1.534 122.140 120.570 0.060 0.000 2.441 260 I HA 0.415 4.605 4.170 0.034 0.000 0.295 260 I C -0.714 175.413 176.117 0.017 0.000 0.994 260 I CA -1.000 60.335 61.300 0.059 0.000 1.144 260 I CB 2.203 40.218 38.000 0.025 0.000 1.314 260 I HN 0.161 nan 8.210 nan 0.000 0.445 261 V N 6.912 126.846 119.914 0.033 0.000 2.588 261 V HA 0.498 4.638 4.120 0.034 0.000 0.304 261 V C -0.528 175.527 176.094 -0.065 0.000 1.042 261 V CA -0.617 61.670 62.300 -0.021 0.000 0.877 261 V CB 2.316 34.202 31.823 0.105 0.000 0.996 261 V HN 0.371 nan 8.190 nan 0.000 0.425 262 V N 6.252 126.073 119.914 -0.155 0.000 2.638 262 V HA 0.605 4.745 4.120 0.034 0.000 0.306 262 V C -0.617 175.353 176.094 -0.207 0.000 1.052 262 V CA -0.403 61.774 62.300 -0.205 0.000 0.885 262 V CB 1.978 33.705 31.823 -0.159 0.000 0.999 262 V HN 0.711 nan 8.190 nan 0.000 0.424 263 I N 4.942 125.324 120.570 -0.314 0.000 2.534 263 I HA 0.565 4.755 4.170 0.034 0.000 0.288 263 I C -1.476 174.361 176.117 -0.467 0.000 1.077 263 I CA -0.505 60.670 61.300 -0.207 0.000 1.051 263 I CB 2.109 40.092 38.000 -0.029 0.000 1.234 263 I HN 0.470 nan 8.210 nan 0.000 0.425 264 Y N 2.942 123.076 120.300 -0.277 0.000 2.545 264 Y HA 0.710 5.280 4.550 0.034 0.000 0.348 264 Y C 0.162 175.850 175.900 -0.353 0.000 1.002 264 Y CA -0.821 57.066 58.100 -0.354 0.000 1.039 264 Y CB 2.533 40.633 38.460 -0.601 0.000 1.271 264 Y HN 0.419 nan 8.280 nan 0.000 0.467 265 T N 0.520 115.150 114.554 0.127 0.000 2.923 265 T HA 0.650 5.020 4.350 0.034 0.000 0.311 265 T C -1.500 173.380 174.700 0.299 0.000 1.183 265 T CA -0.353 61.881 62.100 0.224 0.000 1.020 265 T CB 1.622 70.578 68.868 0.146 0.000 1.165 265 T HN 0.721 nan 8.240 nan 0.000 0.482 266 T N 0.909 115.650 114.554 0.312 0.000 2.889 266 T HA 0.604 4.974 4.350 0.034 0.000 0.315 266 T C 0.734 175.515 174.700 0.135 0.000 1.291 266 T CA 0.987 63.208 62.100 0.202 0.000 1.028 266 T CB 0.846 69.831 68.868 0.194 0.000 1.235 266 T HN 1.786 nan 8.240 nan 0.000 0.491 267 G N 1.890 110.742 108.800 0.087 0.000 2.232 267 G HA2 -0.193 3.787 3.960 0.034 0.000 0.226 267 G HA3 -0.193 3.787 3.960 0.034 0.000 0.226 267 G C 0.440 175.374 174.900 0.057 0.000 0.996 267 G CA 0.488 45.625 45.100 0.061 0.000 0.626 267 G HN 1.158 nan 8.290 nan 0.000 0.509 268 S N -0.113 115.627 115.700 0.067 0.000 2.585 268 S HA 0.506 4.996 4.470 0.034 0.000 0.273 268 S C 1.156 175.781 174.600 0.042 0.000 1.339 268 S CA 0.585 58.818 58.200 0.055 0.000 1.028 268 S CB 1.094 64.330 63.200 0.060 0.000 0.906 268 S HN 0.412 nan 8.310 nan 0.000 0.528 269 Q N 1.591 121.411 119.800 0.034 0.000 2.219 269 Q HA 0.327 4.688 4.340 0.034 0.000 0.209 269 Q C 0.410 176.424 176.000 0.024 0.000 0.854 269 Q CA -0.327 55.492 55.803 0.026 0.000 0.960 269 Q CB 0.632 29.383 28.738 0.022 0.000 1.116 269 Q HN 0.746 nan 8.270 nan 0.000 0.500 270 A N 1.359 124.195 122.820 0.026 0.000 2.406 270 A HA 0.285 4.625 4.320 0.034 0.000 0.243 270 A C 0.712 178.307 177.584 0.019 0.000 1.082 270 A CA -0.230 51.820 52.037 0.021 0.000 0.786 270 A CB 0.181 19.195 19.000 0.023 0.000 1.029 270 A HN 0.302 nan 8.150 nan 0.000 0.495 271 T N -0.571 113.992 114.554 0.014 0.000 2.748 271 T HA 0.226 4.596 4.350 0.034 0.000 0.304 271 T C 1.066 175.772 174.700 0.011 0.000 1.041 271 T CA 0.492 62.599 62.100 0.011 0.000 1.033 271 T CB 0.256 69.129 68.868 0.008 0.000 0.995 271 T HN 0.578 nan 8.240 nan 0.000 0.536 272 M N 0.742 120.347 119.600 0.007 0.000 2.159 272 M HA -0.045 4.455 4.480 0.034 0.000 0.263 272 M C 1.537 177.839 176.300 0.003 0.000 1.063 272 M CA 1.627 56.930 55.300 0.005 0.000 1.110 272 M CB -1.114 31.485 32.600 -0.002 0.000 1.374 272 M HN 0.706 nan 8.290 nan 0.000 0.411 273 D N 0.066 120.467 120.400 0.002 0.000 2.117 273 D HA -0.167 4.494 4.640 0.034 0.000 0.197 273 D C 1.900 178.200 176.300 0.000 0.000 0.987 273 D CA 1.524 55.523 54.000 -0.001 0.000 0.829 273 D CB -0.246 40.554 40.800 -0.001 0.000 0.961 273 D HN 0.570 nan 8.370 nan 0.000 0.460 274 E N 0.376 120.578 120.200 0.003 0.000 2.072 274 E HA -0.102 4.268 4.350 0.034 0.000 0.191 274 E C 2.259 178.862 176.600 0.006 0.000 0.985 274 E CA 0.563 56.966 56.400 0.004 0.000 0.801 274 E CB 0.045 29.750 29.700 0.008 0.000 0.750 274 E HN 0.196 nan 8.360 nan 0.000 0.452 275 R N 0.653 121.159 120.500 0.011 0.000 2.075 275 R HA -0.064 4.296 4.340 0.034 0.000 0.232 275 R C 2.100 178.404 176.300 0.007 0.000 1.126 275 R CA 1.125 57.234 56.100 0.015 0.000 0.963 275 R CB -0.123 30.191 30.300 0.023 0.000 0.858 275 R HN 0.113 nan 8.270 nan 0.000 0.435 276 N N 0.713 119.414 118.700 0.002 0.000 2.084 276 N HA -0.144 4.616 4.740 0.034 0.000 0.190 276 N C 1.675 177.179 175.510 -0.009 0.000 1.030 276 N CA 1.262 54.309 53.050 -0.005 0.000 0.849 276 N CB -0.217 38.266 38.487 -0.007 0.000 1.012 276 N HN 0.198 nan 8.380 nan 0.000 0.423 277 R N 0.540 121.035 120.500 -0.009 0.000 2.081 277 R HA -0.051 4.309 4.340 0.034 0.000 0.235 277 R C 1.979 178.269 176.300 -0.016 0.000 1.131 277 R CA 0.962 57.053 56.100 -0.013 0.000 0.960 277 R CB -0.113 30.180 30.300 -0.012 0.000 0.856 277 R HN 0.310 nan 8.270 nan 0.000 0.436 278 Q N 0.543 120.336 119.800 -0.011 0.000 2.084 278 Q HA -0.102 4.258 4.340 0.034 0.000 0.202 278 Q C 2.205 178.193 176.000 -0.021 0.000 0.978 278 Q CA 1.354 57.147 55.803 -0.016 0.000 0.844 278 Q CB -0.178 28.556 28.738 -0.006 0.000 0.898 278 Q HN 0.428 nan 8.270 nan 0.000 0.426 279 I N 0.499 121.061 120.570 -0.013 0.000 2.252 279 I HA -0.240 3.950 4.170 0.034 0.000 0.245 279 I C 2.280 178.389 176.117 -0.014 0.000 1.102 279 I CA 0.976 62.268 61.300 -0.012 0.000 1.385 279 I CB -0.374 37.621 38.000 -0.009 0.000 1.064 279 I HN 0.054 nan 8.210 nan 0.000 0.414 280 A N 0.280 123.089 122.820 -0.018 0.000 1.933 280 A HA -0.175 4.166 4.320 0.034 0.000 0.218 280 A C 2.214 179.779 177.584 -0.030 0.000 1.175 280 A CA 1.397 53.420 52.037 -0.024 0.000 0.628 280 A CB -0.345 18.639 19.000 -0.028 0.000 0.814 280 A HN 0.320 nan 8.150 nan 0.000 0.444 281 E N -0.145 120.036 120.200 -0.032 0.000 2.152 281 E HA -0.070 4.300 4.350 0.034 0.000 0.192 281 E C 1.918 178.493 176.600 -0.041 0.000 0.983 281 E CA 0.703 57.081 56.400 -0.037 0.000 0.818 281 E CB -0.300 29.378 29.700 -0.037 0.000 0.758 281 E HN 0.736 nan 8.360 nan 0.000 0.467 282 I N 0.613 121.154 120.570 -0.049 0.000 2.252 282 I HA -0.158 4.033 4.170 0.034 0.000 0.245 282 I C 2.432 178.539 176.117 -0.017 0.000 1.102 282 I CA 1.168 62.421 61.300 -0.079 0.000 1.385 282 I CB -0.419 37.510 38.000 -0.119 0.000 1.064 282 I HN 0.099 nan 8.210 nan 0.000 0.414 283 G N 0.497 109.303 108.800 0.009 0.000 2.418 283 G HA2 -0.242 3.738 3.960 0.034 0.000 0.217 283 G HA3 -0.242 3.738 3.960 0.034 0.000 0.217 283 G C 1.872 176.774 174.900 0.005 0.000 1.158 283 G CA 0.780 45.903 45.100 0.038 0.000 0.771 283 G HN 0.478 nan 8.290 nan 0.000 0.545 284 A N 0.526 123.327 122.820 -0.033 0.000 1.940 284 A HA -0.059 4.282 4.320 0.034 0.000 0.219 284 A C 2.636 180.197 177.584 -0.039 0.000 1.176 284 A CA 2.439 54.438 52.037 -0.063 0.000 0.631 284 A CB -0.750 18.210 19.000 -0.066 0.000 0.814 284 A HN 0.440 nan 8.150 nan 0.000 0.446 285 S N -0.267 115.437 115.700 0.007 0.000 2.357 285 S HA -0.106 4.385 4.470 0.034 0.000 0.221 285 S C 1.962 176.663 174.600 0.168 0.000 1.031 285 S CA 1.433 59.680 58.200 0.078 0.000 0.982 285 S CB -0.596 62.649 63.200 0.076 0.000 0.853 285 S HN 0.756 nan 8.310 nan 0.000 0.458 286 L N 0.071 121.399 121.223 0.174 0.000 2.201 286 L HA 0.140 4.500 4.340 0.034 0.000 0.212 286 L C 1.971 179.072 176.870 0.386 0.000 1.105 286 L CA 1.301 56.319 54.840 0.297 0.000 0.775 286 L CB -0.712 41.555 42.059 0.346 0.000 0.913 286 L HN 0.210 nan 8.230 nan 0.000 0.440 287 I N 0.598 121.291 120.570 0.205 0.000 2.233 287 I HA -0.181 4.010 4.170 0.034 0.000 0.243 287 I C 2.627 178.764 176.117 0.032 0.000 1.093 287 I CA 1.413 62.743 61.300 0.050 0.000 1.380 287 I CB -0.993 36.828 38.000 -0.298 0.000 1.067 287 I HN 0.504 nan 8.210 nan 0.000 0.413 288 K N 0.321 120.674 120.400 -0.077 0.000 2.063 288 K HA -0.204 4.136 4.320 0.034 0.000 0.208 288 K C 1.610 178.058 176.600 -0.253 0.000 1.048 288 K CA 1.443 57.596 56.287 -0.224 0.000 0.928 288 K CB -0.064 32.205 32.500 -0.385 0.000 0.713 288 K HN 0.407 nan 8.250 nan 0.000 0.442 289 H N -0.973 118.150 119.070 0.087 0.000 2.538 289 H HA -0.026 4.550 4.556 0.033 0.000 0.286 289 H C 0.437 175.897 175.328 0.221 0.000 1.035 289 H CA -0.260 55.829 56.048 0.068 0.000 1.169 289 H CB -0.228 29.505 29.762 -0.048 0.000 1.417 289 H HN 0.326 nan 8.280 nan 0.000 0.567 290 W N 0.000 121.396 121.300 0.159 0.000 2.388 290 W HA 0.000 4.681 4.660 0.036 0.000 0.303 290 W CA 0.000 57.469 57.345 0.207 0.000 1.226 290 W CB 0.000 29.650 29.460 0.317 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535