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 1nyy_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA 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 0.000 175.287 175.328 -0.068 0.000 0.993 26 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 26 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 27 P HA -0.104 nan 4.420 nan 0.000 0.219 27 P C 1.195 178.566 177.300 0.118 0.000 1.146 27 P CA 0.992 64.152 63.100 0.101 0.000 0.808 27 P CB 0.499 32.209 31.700 0.017 0.000 0.779 28 E N -0.930 119.347 120.200 0.128 0.000 2.153 28 E HA -0.106 4.251 4.350 0.011 0.000 0.194 28 E C 1.792 178.323 176.600 -0.115 0.000 0.988 28 E CA 1.303 57.599 56.400 -0.173 0.000 0.811 28 E CB -1.011 28.279 29.700 -0.682 0.000 0.746 28 E HN 0.292 nan 8.360 nan 0.000 0.466 29 T N 1.600 116.108 114.554 -0.076 0.000 2.867 29 T HA -0.024 4.332 4.350 0.011 0.000 0.268 29 T C 2.061 176.698 174.700 -0.105 0.000 1.057 29 T CA 0.503 62.572 62.100 -0.051 0.000 1.136 29 T CB -0.069 68.814 68.868 0.025 0.000 0.874 29 T HN 0.109 nan 8.240 nan 0.000 0.466 30 L N 0.714 121.930 121.223 -0.013 0.000 2.141 30 L HA -0.050 4.297 4.340 0.011 0.000 0.209 30 L C 2.599 179.448 176.870 -0.035 0.000 1.094 30 L CA 0.610 55.455 54.840 0.008 0.000 0.763 30 L CB -0.726 41.426 42.059 0.156 0.000 0.908 30 L HN 0.143 nan 8.230 nan 0.000 0.437 31 V N 0.429 120.331 119.914 -0.020 0.000 2.287 31 V HA -0.317 3.810 4.120 0.011 0.000 0.248 31 V C 2.634 178.683 176.094 -0.074 0.000 1.053 31 V CA 2.103 64.389 62.300 -0.023 0.000 1.027 31 V CB -0.451 31.364 31.823 -0.014 0.000 0.646 31 V HN 0.393 nan 8.190 nan 0.000 0.447 32 K N 0.151 120.488 120.400 -0.106 0.000 2.097 32 K HA -0.082 4.245 4.320 0.011 0.000 0.205 32 K C 1.819 178.286 176.600 -0.220 0.000 1.050 32 K CA 1.514 57.719 56.287 -0.138 0.000 0.938 32 K CB -0.623 31.800 32.500 -0.128 0.000 0.718 32 K HN 0.282 nan 8.250 nan 0.000 0.442 33 V N 1.552 121.268 119.914 -0.330 0.000 2.343 33 V HA -0.193 3.934 4.120 0.011 0.000 0.247 33 V C 2.532 178.300 176.094 -0.544 0.000 1.051 33 V CA 1.879 63.871 62.300 -0.514 0.000 1.036 33 V CB -0.498 30.890 31.823 -0.725 0.000 0.654 33 V HN 0.384 nan 8.190 nan 0.000 0.451 34 K N 0.264 120.417 120.400 -0.413 0.000 2.097 34 K HA -0.222 4.105 4.320 0.011 0.000 0.205 34 K C 1.903 178.439 176.600 -0.106 0.000 1.050 34 K CA 1.916 58.081 56.287 -0.203 0.000 0.938 34 K CB -0.400 32.129 32.500 0.048 0.000 0.718 34 K HN 0.544 nan 8.250 nan 0.000 0.442 35 D N 0.356 120.693 120.400 -0.104 0.000 2.117 35 D HA -0.119 4.528 4.640 0.011 0.000 0.197 35 D C 1.674 177.926 176.300 -0.079 0.000 0.987 35 D CA 1.618 55.577 54.000 -0.067 0.000 0.829 35 D CB -0.002 40.760 40.800 -0.065 0.000 0.961 35 D HN 0.244 nan 8.370 nan 0.000 0.460 36 A N 0.515 123.257 122.820 -0.129 0.000 1.883 36 A HA -0.218 4.109 4.320 0.011 0.000 0.217 36 A C 2.180 179.718 177.584 -0.077 0.000 1.186 36 A CA 1.754 53.722 52.037 -0.116 0.000 0.624 36 A CB -0.758 18.142 19.000 -0.166 0.000 0.822 36 A HN 0.346 nan 8.150 nan 0.000 0.444 37 E N -0.321 119.827 120.200 -0.086 0.000 2.085 37 E HA -0.213 4.144 4.350 0.011 0.000 0.194 37 E C 1.518 178.131 176.600 0.021 0.000 0.994 37 E CA 1.287 57.688 56.400 0.001 0.000 0.801 37 E CB -0.223 29.520 29.700 0.072 0.000 0.743 37 E HN 0.566 nan 8.360 nan 0.000 0.453 38 D N 0.571 120.976 120.400 0.009 0.000 2.084 38 D HA -0.155 4.491 4.640 0.011 0.000 0.194 38 D C 2.017 178.321 176.300 0.007 0.000 0.990 38 D CA 1.146 55.155 54.000 0.015 0.000 0.826 38 D CB -0.231 40.575 40.800 0.010 0.000 0.971 38 D HN 0.192 nan 8.370 nan 0.000 0.453 39 Q N -0.098 119.697 119.800 -0.007 0.000 2.119 39 Q HA 0.014 4.360 4.340 0.011 0.000 0.201 39 Q C 2.275 178.275 176.000 -0.001 0.000 0.972 39 Q CA 0.696 56.495 55.803 -0.008 0.000 0.847 39 Q CB 0.020 28.747 28.738 -0.020 0.000 0.903 39 Q HN 0.284 nan 8.270 nan 0.000 0.433 40 L N -0.968 120.255 121.223 0.001 0.000 2.509 40 L HA 0.161 4.508 4.340 0.011 0.000 0.222 40 L C 1.027 177.913 176.870 0.026 0.000 1.123 40 L CA 0.262 55.109 54.840 0.012 0.000 0.856 40 L CB -0.297 41.769 42.059 0.012 0.000 0.985 40 L HN 0.395 nan 8.230 nan 0.000 0.456 41 G N 1.026 109.844 108.800 0.030 0.000 2.305 41 G HA2 -0.149 3.818 3.960 0.011 0.000 0.287 41 G HA3 -0.149 3.818 3.960 0.011 0.000 0.287 41 G C 0.102 175.033 174.900 0.053 0.000 1.036 41 G CA 0.424 45.547 45.100 0.038 0.000 0.887 41 G HN 0.616 nan 8.290 nan 0.000 0.505 42 A N -1.117 121.745 122.820 0.069 0.000 2.602 42 A HA 0.863 5.189 4.320 0.011 0.000 0.290 42 A C 0.105 177.775 177.584 0.144 0.000 1.114 42 A CA -0.691 51.405 52.037 0.098 0.000 0.683 42 A CB 0.982 20.039 19.000 0.095 0.000 1.281 42 A HN 0.471 nan 8.150 nan 0.000 0.416 43 R N -0.120 120.501 120.500 0.202 0.000 2.543 43 R HA 0.479 4.826 4.340 0.011 0.000 0.277 43 R C -1.113 175.419 176.300 0.386 0.000 1.074 43 R CA 0.010 56.301 56.100 0.318 0.000 1.076 43 R CB 0.844 31.348 30.300 0.340 0.000 0.993 43 R HN 0.412 nan 8.270 nan 0.000 0.459 44 V N 2.033 122.167 119.914 0.367 0.000 2.531 44 V HA 0.446 4.573 4.120 0.011 0.000 0.301 44 V C 0.301 176.575 176.094 0.300 0.000 1.034 44 V CA -0.808 61.593 62.300 0.168 0.000 0.865 44 V CB 1.998 33.793 31.823 -0.047 0.000 0.995 44 V HN 0.951 nan 8.190 nan 0.000 0.424 45 G N 2.879 111.641 108.800 -0.064 0.000 2.388 45 G HA2 0.644 4.611 3.960 0.011 0.000 0.330 45 G HA3 0.644 4.611 3.960 0.011 0.000 0.330 45 G C -1.802 173.184 174.900 0.143 0.000 1.142 45 G CA -0.417 44.751 45.100 0.113 0.000 0.908 45 G HN 0.642 nan 8.290 nan 0.000 0.473 46 Y N 1.256 121.638 120.300 0.137 0.000 2.544 46 Y HA 0.741 5.294 4.550 0.006 0.000 0.342 46 Y C -1.437 174.527 175.900 0.106 0.000 1.062 46 Y CA -1.488 56.653 58.100 0.067 0.000 1.023 46 Y CB 2.028 40.512 38.460 0.039 0.000 1.308 46 Y HN 0.644 nan 8.280 nan 0.000 0.457 47 I N 4.134 124.253 120.570 -0.752 0.000 2.753 47 I HA 0.324 4.501 4.170 0.011 0.000 0.291 47 I C -1.949 173.740 176.117 -0.713 0.000 1.425 47 I CA -0.395 60.517 61.300 -0.648 0.000 1.039 47 I CB 1.951 39.825 38.000 -0.209 0.000 1.349 47 I HN 0.812 nan 8.210 nan 0.000 0.430 48 E N 6.874 126.751 120.200 -0.537 0.000 2.165 48 E HA 0.494 4.851 4.350 0.011 0.000 0.266 48 E C -1.998 174.498 176.600 -0.174 0.000 0.889 48 E CA -0.743 55.486 56.400 -0.285 0.000 0.756 48 E CB 2.067 31.663 29.700 -0.175 0.000 1.131 48 E HN 0.480 nan 8.360 nan 0.000 0.411 49 L N 4.193 125.344 121.223 -0.121 0.000 2.362 49 L HA 0.359 4.706 4.340 0.011 0.000 0.275 49 L C -0.884 175.938 176.870 -0.080 0.000 0.998 49 L CA -0.453 54.334 54.840 -0.088 0.000 0.820 49 L CB 1.870 43.894 42.059 -0.059 0.000 1.270 49 L HN 0.528 nan 8.230 nan 0.000 0.415 50 D N 2.467 122.816 120.400 -0.084 0.000 2.371 50 D HA 0.081 4.728 4.640 0.011 0.000 0.256 50 D C 1.027 177.299 176.300 -0.047 0.000 1.193 50 D CA -0.090 53.862 54.000 -0.081 0.000 0.881 50 D CB 0.957 41.709 40.800 -0.081 0.000 1.143 50 D HN 0.560 nan 8.370 nan 0.000 0.473 51 L N 4.906 126.110 121.223 -0.031 0.000 2.046 51 L HA -0.094 4.253 4.340 0.011 0.000 0.208 51 L C 1.633 178.489 176.870 -0.025 0.000 1.077 51 L CA 1.794 56.624 54.840 -0.017 0.000 0.747 51 L CB -0.936 41.120 42.059 -0.004 0.000 0.896 51 L HN 0.601 nan 8.230 nan 0.000 0.432 52 N N -1.143 117.539 118.700 -0.031 0.000 2.109 52 N HA -0.174 4.572 4.740 0.011 0.000 0.188 52 N C 1.890 177.381 175.510 -0.031 0.000 1.034 52 N CA 1.728 54.758 53.050 -0.032 0.000 0.846 52 N CB -0.174 38.293 38.487 -0.033 0.000 1.010 52 N HN 0.505 nan 8.380 nan 0.000 0.425 53 S N -1.941 113.738 115.700 -0.035 0.000 2.478 53 S HA 0.246 4.723 4.470 0.011 0.000 0.222 53 S C 1.538 176.117 174.600 -0.035 0.000 1.008 53 S CA 0.603 58.782 58.200 -0.035 0.000 0.928 53 S CB -0.142 63.035 63.200 -0.038 0.000 0.781 53 S HN 0.590 nan 8.310 nan 0.000 0.518 54 G N 1.509 110.287 108.800 -0.037 0.000 2.143 54 G HA2 -0.310 3.657 3.960 0.011 0.000 0.249 54 G HA3 -0.310 3.657 3.960 0.011 0.000 0.249 54 G C -0.063 174.812 174.900 -0.042 0.000 0.981 54 G CA 0.400 45.478 45.100 -0.036 0.000 0.665 54 G HN 0.794 nan 8.290 nan 0.000 0.528 55 K N 0.654 121.025 120.400 -0.047 0.000 2.322 55 K HA 0.494 4.821 4.320 0.011 0.000 0.283 55 K C 0.720 177.284 176.600 -0.059 0.000 1.042 55 K CA -0.755 55.502 56.287 -0.050 0.000 0.958 55 K CB 0.164 32.633 32.500 -0.051 0.000 0.984 55 K HN 0.238 nan 8.250 nan 0.000 0.473 56 I N 6.978 127.516 120.570 -0.055 0.000 2.436 56 I HA -0.058 4.119 4.170 0.011 0.000 0.289 56 I C 1.106 177.184 176.117 -0.064 0.000 1.083 56 I CA -0.089 61.173 61.300 -0.063 0.000 1.372 56 I CB 0.613 38.583 38.000 -0.050 0.000 1.408 56 I HN 0.689 nan 8.210 nan 0.000 0.516 57 L N 4.767 125.941 121.223 -0.082 0.000 2.249 57 L HA 0.158 4.504 4.340 0.011 0.000 0.207 57 L C 0.493 177.339 176.870 -0.040 0.000 1.090 57 L CA 0.782 55.578 54.840 -0.073 0.000 0.802 57 L CB -0.075 41.921 42.059 -0.105 0.000 0.947 57 L HN 0.595 nan 8.230 nan 0.000 0.453 58 E N -0.829 119.346 120.200 -0.042 0.000 2.380 58 E HA 0.407 4.764 4.350 0.011 0.000 0.281 58 E C -1.299 175.290 176.600 -0.019 0.000 0.999 58 E CA -0.326 56.092 56.400 0.030 0.000 0.800 58 E CB 1.869 31.657 29.700 0.146 0.000 1.228 58 E HN 0.032 nan 8.360 nan 0.000 0.436 59 S N 1.633 117.391 115.700 0.097 0.000 2.596 59 S HA 0.830 5.307 4.470 0.011 0.000 0.270 59 S C -1.642 173.150 174.600 0.321 0.000 1.155 59 S CA -0.833 57.436 58.200 0.115 0.000 0.827 59 S CB 1.100 64.324 63.200 0.040 0.000 1.130 59 S HN 0.445 nan 8.310 nan 0.000 0.467 60 F N 1.673 121.728 119.950 0.174 0.000 2.689 60 F HA 0.567 5.098 4.527 0.007 0.000 0.332 60 F C 0.239 176.152 175.800 0.187 0.000 1.209 60 F CA -0.394 57.717 58.000 0.184 0.000 1.028 60 F CB 1.452 40.590 39.000 0.230 0.000 1.291 60 F HN 0.922 nan 8.300 nan 0.000 0.500 61 R N 3.907 124.408 120.500 0.002 0.000 3.416 61 R HA -0.169 4.178 4.340 0.011 0.000 0.263 61 R C -2.082 174.357 176.300 0.231 0.000 1.053 61 R CA 0.628 56.801 56.100 0.122 0.000 0.705 61 R CB -1.310 29.171 30.300 0.302 0.000 1.124 61 R HN 0.490 nan 8.270 nan 0.000 0.444 62 P HA -0.198 nan 4.420 nan 0.000 0.217 62 P C 0.328 177.708 177.300 0.133 0.000 1.148 62 P CA 1.413 64.596 63.100 0.138 0.000 0.828 62 P CB 0.191 31.932 31.700 0.069 0.000 0.783 63 E N -0.506 119.750 120.200 0.093 0.000 2.496 63 E HA 0.134 4.491 4.350 0.011 0.000 0.200 63 E C 0.006 176.635 176.600 0.047 0.000 1.016 63 E CA -0.150 56.289 56.400 0.065 0.000 0.962 63 E CB 0.264 29.980 29.700 0.027 0.000 1.071 63 E HN 0.453 nan 8.360 nan 0.000 0.457 64 E N 1.213 121.458 120.200 0.075 0.000 2.231 64 E HA 0.278 4.635 4.350 0.011 0.000 0.277 64 E C -0.272 176.256 176.600 -0.121 0.000 0.999 64 E CA -0.515 55.849 56.400 -0.059 0.000 0.827 64 E CB 1.442 31.064 29.700 -0.130 0.000 1.101 64 E HN -0.009 nan 8.360 nan 0.000 0.393 65 R N 1.940 122.308 120.500 -0.221 0.000 2.543 65 R HA 0.354 4.701 4.340 0.011 0.000 0.277 65 R C -0.690 175.340 176.300 -0.449 0.000 1.074 65 R CA 0.297 56.279 56.100 -0.197 0.000 1.076 65 R CB 0.445 30.664 30.300 -0.135 0.000 0.993 65 R HN 0.343 nan 8.270 nan 0.000 0.459 66 F N 1.494 121.349 119.950 -0.158 0.000 2.601 66 F HA 0.347 4.880 4.527 0.011 0.000 0.309 66 F C -2.113 173.506 175.800 -0.301 0.000 1.089 66 F CA -2.731 55.142 58.000 -0.211 0.000 0.940 66 F CB 1.925 40.755 39.000 -0.283 0.000 1.273 66 F HN 0.300 nan 8.300 nan 0.000 0.450 67 P HA 0.199 nan 4.420 nan 0.000 0.269 67 P C 0.341 177.567 177.300 -0.125 0.000 1.215 67 P CA 0.076 63.153 63.100 -0.039 0.000 0.780 67 P CB 0.662 32.380 31.700 0.029 0.000 0.898 68 M N 0.944 120.513 119.600 -0.052 0.000 2.435 68 M HA 0.027 4.514 4.480 0.011 0.000 0.265 68 M C 0.828 177.264 176.300 0.227 0.000 1.104 68 M CA 0.893 56.232 55.300 0.065 0.000 1.140 68 M CB -0.325 32.360 32.600 0.142 0.000 1.372 68 M HN 0.414 nan 8.290 nan 0.000 0.456 69 M N -1.152 118.549 119.600 0.169 0.000 7.319 69 M HA -0.347 4.140 4.480 0.011 0.000 0.123 69 M C 1.079 177.569 176.300 0.316 0.000 0.480 69 M CA 1.123 56.541 55.300 0.196 0.000 1.311 69 M CB -1.328 31.373 32.600 0.168 0.000 0.421 69 M HN 0.030 nan 8.290 nan 0.000 0.166 70 S N -0.155 115.686 115.700 0.234 0.000 2.537 70 S HA -0.107 4.370 4.470 0.011 0.000 0.240 70 S C 1.577 176.223 174.600 0.077 0.000 0.981 70 S CA 1.563 59.860 58.200 0.162 0.000 0.948 70 S CB -0.839 62.395 63.200 0.057 0.000 0.759 70 S HN 0.800 nan 8.310 nan 0.000 0.531 71 T N 0.296 114.953 114.554 0.171 0.000 2.977 71 T HA -0.124 4.232 4.350 0.011 0.000 0.271 71 T C 1.498 176.278 174.700 0.134 0.000 1.105 71 T CA 0.905 63.089 62.100 0.140 0.000 1.116 71 T CB -0.819 68.187 68.868 0.230 0.000 0.878 71 T HN 0.599 nan 8.240 nan 0.000 0.509 72 F N 1.893 121.889 119.950 0.077 0.000 2.365 72 F HA 0.275 4.808 4.527 0.011 0.000 0.300 72 F C 1.911 177.723 175.800 0.019 0.000 1.090 72 F CA 0.178 58.207 58.000 0.049 0.000 1.408 72 F CB -0.441 38.571 39.000 0.020 0.000 1.060 72 F HN 0.022 nan 8.300 nan 0.000 0.534 73 K N 0.872 120.699 120.400 -0.955 0.000 2.211 73 K HA -0.105 4.222 4.320 0.011 0.000 0.204 73 K C 2.031 178.422 176.600 -0.349 0.000 1.047 73 K CA 1.390 57.161 56.287 -0.859 0.000 0.935 73 K CB -0.418 31.696 32.500 -0.643 0.000 0.728 73 K HN 0.304 nan 8.250 nan 0.000 0.452 74 V N 1.618 121.434 119.914 -0.164 0.000 2.379 74 V HA -0.195 3.932 4.120 0.011 0.000 0.245 74 V C 2.071 178.173 176.094 0.013 0.000 1.044 74 V CA 1.469 63.752 62.300 -0.029 0.000 1.036 74 V CB -0.343 31.503 31.823 0.038 0.000 0.664 74 V HN 0.277 nan 8.190 nan 0.000 0.453 75 L N -0.717 120.531 121.223 0.043 0.000 2.093 75 L HA -0.147 4.200 4.340 0.011 0.000 0.208 75 L C 2.460 179.338 176.870 0.013 0.000 1.085 75 L CA 1.012 55.915 54.840 0.104 0.000 0.755 75 L CB -0.691 41.482 42.059 0.190 0.000 0.904 75 L HN 0.349 nan 8.230 nan 0.000 0.435 76 L N 0.064 121.272 121.223 -0.025 0.000 1.989 76 L HA -0.224 4.123 4.340 0.011 0.000 0.211 76 L C 2.501 179.290 176.870 -0.136 0.000 1.071 76 L CA 1.942 56.737 54.840 -0.076 0.000 0.749 76 L CB -0.744 41.243 42.059 -0.121 0.000 0.890 76 L HN 0.228 nan 8.230 nan 0.000 0.431 77 c N 0.285 118.816 118.600 -0.116 0.000 2.432 77 c HA 0.021 4.597 4.570 0.011 0.000 0.280 77 c C 2.766 176.863 174.090 0.011 0.000 1.353 77 c CA 0.371 56.670 56.329 -0.050 0.000 1.766 77 c CB -1.992 40.495 42.510 -0.038 0.000 1.924 77 c HN 0.791 nan 8.230 nan 0.000 0.509 78 G N 0.731 109.524 108.800 -0.012 0.000 2.446 78 G HA2 -0.095 3.872 3.960 0.011 0.000 0.217 78 G HA3 -0.095 3.872 3.960 0.011 0.000 0.217 78 G C 1.881 176.639 174.900 -0.237 0.000 1.168 78 G CA 1.054 46.152 45.100 -0.003 0.000 0.771 78 G HN 0.596 nan 8.290 nan 0.000 0.551 79 A N -0.048 122.397 122.820 -0.626 0.000 1.930 79 A HA 0.119 4.445 4.320 0.011 0.000 0.217 79 A C 2.599 179.937 177.584 -0.410 0.000 1.175 79 A CA 1.732 53.118 52.037 -1.085 0.000 0.627 79 A CB -0.536 17.814 19.000 -1.082 0.000 0.815 79 A HN 0.256 nan 8.150 nan 0.000 0.443 80 V N 0.069 119.851 119.914 -0.219 0.000 2.295 80 V HA -0.244 3.883 4.120 0.011 0.000 0.246 80 V C 2.538 178.622 176.094 -0.017 0.000 1.049 80 V CA 1.944 64.192 62.300 -0.086 0.000 1.024 80 V CB -0.685 31.111 31.823 -0.046 0.000 0.648 80 V HN 0.578 nan 8.190 nan 0.000 0.447 81 L N -0.222 121.014 121.223 0.021 0.000 2.141 81 L HA -0.144 4.203 4.340 0.011 0.000 0.209 81 L C 2.690 179.587 176.870 0.044 0.000 1.094 81 L CA 1.610 56.486 54.840 0.059 0.000 0.763 81 L CB -0.601 41.508 42.059 0.084 0.000 0.908 81 L HN 0.386 nan 8.230 nan 0.000 0.437 82 S N 0.005 115.723 115.700 0.031 0.000 2.370 82 S HA -0.198 4.279 4.470 0.011 0.000 0.226 82 S C 2.143 176.789 174.600 0.076 0.000 1.033 82 S CA 1.330 59.591 58.200 0.102 0.000 1.011 82 S CB -0.039 63.294 63.200 0.222 0.000 0.852 82 S HN 0.337 nan 8.310 nan 0.000 0.457 83 R N -0.043 120.476 120.500 0.032 0.000 2.075 83 R HA -0.002 4.345 4.340 0.011 0.000 0.232 83 R C 2.312 178.635 176.300 0.038 0.000 1.126 83 R CA 1.489 57.609 56.100 0.035 0.000 0.963 83 R CB -0.594 29.713 30.300 0.012 0.000 0.858 83 R HN 0.307 nan 8.270 nan 0.000 0.435 84 V N 1.688 121.623 119.914 0.036 0.000 2.255 84 V HA -0.281 3.846 4.120 0.011 0.000 0.247 84 V C 1.537 177.652 176.094 0.036 0.000 1.051 84 V CA 2.078 64.400 62.300 0.037 0.000 1.018 84 V CB -0.470 31.379 31.823 0.043 0.000 0.641 84 V HN 0.295 nan 8.190 nan 0.000 0.445 85 D N 0.624 121.047 120.400 0.039 0.000 2.158 85 D HA -0.147 4.500 4.640 0.011 0.000 0.197 85 D C 1.905 178.228 176.300 0.038 0.000 0.995 85 D CA 1.739 55.761 54.000 0.037 0.000 0.846 85 D CB -0.322 40.505 40.800 0.045 0.000 0.941 85 D HN 0.496 nan 8.370 nan 0.000 0.456 86 A N -0.610 122.237 122.820 0.045 0.000 2.259 86 A HA 0.429 4.756 4.320 0.011 0.000 0.208 86 A C 1.806 179.412 177.584 0.036 0.000 1.201 86 A CA 1.009 53.072 52.037 0.043 0.000 0.824 86 A CB -0.361 18.672 19.000 0.054 0.000 0.838 86 A HN 0.255 nan 8.150 nan 0.000 0.485 87 G N -0.807 108.013 108.800 0.033 0.000 2.184 87 G HA2 -0.366 3.601 3.960 0.011 0.000 0.264 87 G HA3 -0.366 3.601 3.960 0.011 0.000 0.264 87 G C 0.744 175.662 174.900 0.030 0.000 0.975 87 G CA 0.696 45.813 45.100 0.029 0.000 0.642 87 G HN 0.625 nan 8.290 nan 0.000 0.536 88 Q N -0.389 119.431 119.800 0.033 0.000 2.444 88 Q HA 0.324 4.671 4.340 0.011 0.000 0.206 88 Q C 0.771 176.790 176.000 0.030 0.000 0.948 88 Q CA 1.215 57.037 55.803 0.033 0.000 0.946 88 Q CB 0.393 29.153 28.738 0.037 0.000 1.027 88 Q HN 0.596 nan 8.270 nan 0.000 0.513 89 E N 0.035 120.253 120.200 0.030 0.000 2.412 89 E HA 0.237 4.594 4.350 0.011 0.000 0.279 89 E C -1.837 174.782 176.600 0.031 0.000 0.984 89 E CA -0.530 55.887 56.400 0.029 0.000 0.788 89 E CB 1.363 31.078 29.700 0.026 0.000 1.277 89 E HN -0.160 nan 8.360 nan 0.000 0.455 90 Q N 2.173 121.992 119.800 0.031 0.000 2.353 90 Q HA 0.462 4.809 4.340 0.011 0.000 0.268 90 Q C 0.296 176.320 176.000 0.039 0.000 1.045 90 Q CA -0.367 55.456 55.803 0.033 0.000 0.811 90 Q CB 1.891 30.646 28.738 0.028 0.000 1.305 90 Q HN 0.648 nan 8.270 nan 0.000 0.447 91 L N 0.525 121.777 121.223 0.049 0.000 2.141 91 L HA -0.027 4.320 4.340 0.011 0.000 0.209 91 L C 1.595 178.496 176.870 0.051 0.000 1.094 91 L CA 1.381 56.263 54.840 0.070 0.000 0.763 91 L CB -0.096 42.019 42.059 0.092 0.000 0.908 91 L HN 0.924 nan 8.230 nan 0.000 0.437 92 G N -0.573 108.249 108.800 0.036 0.000 2.813 92 G HA2 -0.103 3.864 3.960 0.011 0.000 0.209 92 G HA3 -0.103 3.864 3.960 0.011 0.000 0.209 92 G C 0.872 175.781 174.900 0.014 0.000 1.150 92 G CA -0.436 44.678 45.100 0.024 0.000 0.785 92 G HN 0.176 nan 8.290 nan 0.000 0.535 93 R N 0.865 121.374 120.500 0.016 0.000 2.502 93 R HA 0.151 4.498 4.340 0.011 0.000 0.292 93 R C 0.262 176.555 176.300 -0.012 0.000 0.998 93 R CA -0.339 55.768 56.100 0.011 0.000 1.056 93 R CB 0.248 30.559 30.300 0.018 0.000 0.939 93 R HN 0.157 nan 8.270 nan 0.000 0.411 94 R N 5.289 125.772 120.500 -0.029 0.000 2.297 94 R HA 0.233 4.579 4.340 0.011 0.000 0.308 94 R C -0.600 175.610 176.300 -0.151 0.000 1.029 94 R CA -0.576 55.459 56.100 -0.108 0.000 0.929 94 R CB 0.704 30.913 30.300 -0.152 0.000 1.046 94 R HN 0.487 nan 8.270 nan 0.000 0.461 95 I N 4.821 125.300 120.570 -0.153 0.000 2.354 95 I HA 0.228 4.405 4.170 0.011 0.000 0.292 95 I C -0.338 175.713 176.117 -0.110 0.000 0.989 95 I CA -0.728 60.535 61.300 -0.061 0.000 1.188 95 I CB 1.313 39.336 38.000 0.037 0.000 1.342 95 I HN 0.721 nan 8.210 nan 0.000 0.457 96 H N 6.506 125.643 119.070 0.111 0.000 2.467 96 H HA 0.561 5.124 4.556 0.012 0.000 0.326 96 H C -0.638 174.759 175.328 0.114 0.000 1.094 96 H CA -0.184 55.887 56.048 0.039 0.000 1.253 96 H CB 1.256 31.008 29.762 -0.017 0.000 1.439 96 H HN 0.502 nan 8.280 nan 0.000 0.479 97 Y N -0.446 119.922 120.300 0.115 0.000 2.705 97 Y HA 0.766 5.323 4.550 0.012 0.000 0.332 97 Y C -0.577 175.360 175.900 0.062 0.000 1.157 97 Y CA -1.346 56.796 58.100 0.070 0.000 1.091 97 Y CB 0.959 39.445 38.460 0.043 0.000 1.301 97 Y HN 0.649 nan 8.280 nan 0.000 0.488 98 S N -1.039 114.757 115.700 0.161 0.000 2.732 98 S HA 0.297 4.774 4.470 0.011 0.000 0.293 98 S C 0.135 174.816 174.600 0.134 0.000 1.159 98 S CA -0.886 57.349 58.200 0.059 0.000 0.847 98 S CB 1.747 64.962 63.200 0.026 0.000 1.169 98 S HN 0.786 nan 8.310 nan 0.000 0.501 99 Q N 0.887 120.730 119.800 0.072 0.000 2.217 99 Q HA -0.218 4.129 4.340 0.011 0.000 0.209 99 Q C 1.566 177.605 176.000 0.066 0.000 0.988 99 Q CA 2.229 58.074 55.803 0.071 0.000 0.878 99 Q CB -0.831 27.928 28.738 0.035 0.000 0.909 99 Q HN 0.769 nan 8.270 nan 0.000 0.424 100 N N 0.711 119.443 118.700 0.054 0.000 2.205 100 N HA -0.158 4.589 4.740 0.011 0.000 0.186 100 N C 1.072 176.608 175.510 0.044 0.000 1.015 100 N CA 1.130 54.202 53.050 0.037 0.000 0.862 100 N CB -0.013 38.489 38.487 0.025 0.000 0.986 100 N HN 0.254 nan 8.380 nan 0.000 0.429 101 D N 0.750 121.198 120.400 0.080 0.000 2.277 101 D HA 0.006 4.652 4.640 0.011 0.000 0.208 101 D C 0.450 176.781 176.300 0.053 0.000 0.962 101 D CA 0.324 54.367 54.000 0.072 0.000 0.865 101 D CB 0.165 41.039 40.800 0.123 0.000 0.939 101 D HN 0.262 nan 8.370 nan 0.000 0.510 102 L N 2.126 123.391 121.223 0.071 0.000 2.513 102 L HA 0.045 4.392 4.340 0.011 0.000 0.272 102 L C 0.493 177.384 176.870 0.035 0.000 1.187 102 L CA -0.174 54.695 54.840 0.048 0.000 0.895 102 L CB 0.651 42.747 42.059 0.062 0.000 1.147 102 L HN -0.149 nan 8.230 nan 0.000 0.483 103 V N 0.478 120.411 119.914 0.032 0.000 3.113 103 V HA 0.469 4.596 4.120 0.011 0.000 0.316 103 V C -0.141 175.987 176.094 0.056 0.000 1.125 103 V CA -1.195 61.134 62.300 0.048 0.000 1.026 103 V CB 1.719 33.582 31.823 0.067 0.000 1.080 103 V HN 0.829 nan 8.190 nan 0.000 0.444 104 E N 1.024 121.269 120.200 0.076 0.000 2.534 104 E HA -0.054 4.303 4.350 0.011 0.000 0.264 104 E C -0.365 176.334 176.600 0.165 0.000 0.981 104 E CA 0.201 56.663 56.400 0.104 0.000 0.948 104 E CB -0.158 29.605 29.700 0.105 0.000 0.934 104 E HN 1.296 nan 8.360 nan 0.000 0.459 105 Y N 1.696 122.009 120.300 0.023 0.000 2.973 105 Y HA -0.253 4.304 4.550 0.012 0.000 0.153 105 Y C -1.217 174.689 175.900 0.012 0.000 1.748 105 Y CA 0.961 59.071 58.100 0.018 0.000 0.920 105 Y CB -1.354 37.118 38.460 0.020 0.000 1.478 105 Y HN 0.517 nan 8.280 nan 0.000 0.366 106 S N 5.086 120.580 115.700 -0.342 0.000 2.128 106 S HA 0.230 4.707 4.470 0.011 0.000 0.157 106 S C -1.294 173.132 174.600 -0.289 0.000 1.650 106 S CA -0.158 57.865 58.200 -0.294 0.000 1.269 106 S CB 1.123 64.249 63.200 -0.122 0.000 1.227 106 S HN 0.519 nan 8.310 nan 0.000 0.405 107 P HA -0.034 nan 4.420 nan 0.000 0.220 107 P C 1.062 178.285 177.300 -0.128 0.000 1.148 107 P CA 0.790 63.730 63.100 -0.266 0.000 0.803 107 P CB 0.232 31.740 31.700 -0.321 0.000 0.782 108 V N 0.322 120.171 119.914 -0.107 0.000 2.690 108 V HA -0.086 4.041 4.120 0.011 0.000 0.240 108 V C 2.879 179.055 176.094 0.136 0.000 1.078 108 V CA 2.136 64.450 62.300 0.023 0.000 1.102 108 V CB -1.634 30.190 31.823 0.003 0.000 0.800 108 V HN 0.194 nan 8.190 nan 0.000 0.479 109 T N 0.398 114.973 114.554 0.035 0.000 2.833 109 T HA -0.245 4.112 4.350 0.011 0.000 0.269 109 T C 1.631 176.461 174.700 0.217 0.000 1.054 109 T CA 1.666 63.819 62.100 0.089 0.000 1.135 109 T CB -0.502 68.244 68.868 -0.203 0.000 0.869 109 T HN 0.758 nan 8.240 nan 0.000 0.466 110 E N 1.555 121.805 120.200 0.083 0.000 2.409 110 E HA -0.124 4.233 4.350 0.011 0.000 0.198 110 E C 1.617 178.239 176.600 0.037 0.000 1.024 110 E CA 0.753 57.200 56.400 0.078 0.000 0.861 110 E CB -0.247 29.458 29.700 0.008 0.000 0.788 110 E HN 0.487 nan 8.360 nan 0.000 0.521 111 K N -0.161 120.231 120.400 -0.014 0.000 2.374 111 K HA 0.122 4.449 4.320 0.011 0.000 0.196 111 K C 0.392 176.754 176.600 -0.395 0.000 1.023 111 K CA 0.032 56.200 56.287 -0.199 0.000 1.103 111 K CB 0.469 32.798 32.500 -0.285 0.000 0.848 111 K HN 0.224 nan 8.250 nan 0.000 0.528 112 H N -0.182 118.939 119.070 0.086 0.000 2.649 112 H HA 0.162 4.725 4.556 0.011 0.000 0.258 112 H C 1.147 176.418 175.328 -0.094 0.000 1.165 112 H CA -0.085 55.995 56.048 0.053 0.000 1.006 112 H CB 0.512 30.352 29.762 0.130 0.000 1.743 112 H HN 0.046 nan 8.280 nan 0.000 0.609 113 L N 0.116 121.300 121.223 -0.065 0.000 2.079 113 L HA -0.174 4.173 4.340 0.011 0.000 0.210 113 L C 2.313 179.040 176.870 -0.238 0.000 1.081 113 L CA 1.507 56.178 54.840 -0.282 0.000 0.752 113 L CB -0.473 41.523 42.059 -0.105 0.000 0.896 113 L HN 0.168 nan 8.230 nan 0.000 0.433 114 T N -0.882 113.609 114.554 -0.105 0.000 2.643 114 T HA -0.177 4.179 4.350 0.011 0.000 0.264 114 T C 1.212 175.902 174.700 -0.017 0.000 1.045 114 T CA 1.683 63.750 62.100 -0.056 0.000 1.155 114 T CB -0.148 68.704 68.868 -0.026 0.000 0.863 114 T HN 0.384 nan 8.240 nan 0.000 0.420 115 D N 0.277 120.685 120.400 0.014 0.000 2.398 115 D HA 0.348 4.995 4.640 0.011 0.000 0.210 115 D C 1.214 177.515 176.300 0.002 0.000 1.094 115 D CA 0.491 54.530 54.000 0.064 0.000 0.839 115 D CB 0.532 41.374 40.800 0.070 0.000 0.963 115 D HN 0.488 nan 8.370 nan 0.000 0.506 116 G N 1.426 110.170 108.800 -0.093 0.000 2.698 116 G HA2 -0.231 3.735 3.960 0.011 0.000 0.233 116 G HA3 -0.231 3.735 3.960 0.011 0.000 0.233 116 G C -0.455 174.439 174.900 -0.010 0.000 1.352 116 G CA -0.288 44.730 45.100 -0.136 0.000 0.879 116 G HN 0.164 nan 8.290 nan 0.000 0.567 117 M N 0.060 119.665 119.600 0.007 0.000 2.520 117 M HA 0.492 4.979 4.480 0.011 0.000 0.283 117 M C 0.466 176.718 176.300 -0.080 0.000 1.237 117 M CA -0.299 54.956 55.300 -0.074 0.000 0.885 117 M CB 2.635 35.182 32.600 -0.088 0.000 1.727 117 M HN 1.128 nan 8.290 nan 0.000 0.468 118 T N -1.388 113.116 114.554 -0.083 0.000 2.849 118 T HA 0.331 4.688 4.350 0.011 0.000 0.284 118 T C 1.104 175.774 174.700 -0.050 0.000 1.004 118 T CA -0.882 61.185 62.100 -0.054 0.000 1.021 118 T CB 0.920 69.772 68.868 -0.027 0.000 1.013 118 T HN 0.413 nan 8.240 nan 0.000 0.527 119 V N 1.535 121.433 119.914 -0.027 0.000 2.324 119 V HA -0.231 3.896 4.120 0.011 0.000 0.250 119 V C 2.994 179.066 176.094 -0.036 0.000 1.060 119 V CA 2.514 64.796 62.300 -0.030 0.000 1.042 119 V CB -1.096 30.731 31.823 0.007 0.000 0.650 119 V HN 0.994 nan 8.190 nan 0.000 0.450 120 R N 0.429 120.953 120.500 0.041 0.000 2.081 120 R HA -0.214 4.133 4.340 0.011 0.000 0.235 120 R C 2.140 178.452 176.300 0.021 0.000 1.131 120 R CA 2.207 58.399 56.100 0.152 0.000 0.960 120 R CB -0.331 30.090 30.300 0.202 0.000 0.856 120 R HN 0.624 nan 8.270 nan 0.000 0.436 121 E N 0.470 120.647 120.200 -0.038 0.000 2.204 121 E HA -0.125 4.232 4.350 0.011 0.000 0.194 121 E C 2.051 178.531 176.600 -0.201 0.000 0.989 121 E CA 0.973 57.312 56.400 -0.103 0.000 0.824 121 E CB 0.011 29.638 29.700 -0.122 0.000 0.756 121 E HN 0.392 nan 8.360 nan 0.000 0.477 122 L N -0.034 121.062 121.223 -0.213 0.000 2.109 122 L HA -0.139 4.208 4.340 0.011 0.000 0.207 122 L C 2.415 179.057 176.870 -0.379 0.000 1.086 122 L CA 0.519 55.209 54.840 -0.251 0.000 0.760 122 L CB -0.196 41.744 42.059 -0.198 0.000 0.910 122 L HN 0.268 nan 8.230 nan 0.000 0.437 123 c N -1.292 116.973 118.600 -0.558 0.000 2.440 123 c HA -0.147 4.430 4.570 0.011 0.000 0.278 123 c C 3.340 176.752 174.090 -1.130 0.000 1.295 123 c CA 1.284 57.056 56.329 -0.928 0.000 1.738 123 c CB -0.470 41.147 42.510 -1.488 0.000 1.987 123 c HN 0.576 nan 8.230 nan 0.000 0.492 124 S N 0.680 115.751 115.700 -1.048 0.000 2.359 124 S HA -0.154 4.323 4.470 0.011 0.000 0.224 124 S C 2.060 176.443 174.600 -0.361 0.000 1.035 124 S CA 1.807 59.592 58.200 -0.692 0.000 1.018 124 S CB -0.331 62.743 63.200 -0.209 0.000 0.876 124 S HN 0.619 nan 8.310 nan 0.000 0.448 125 A N 1.328 123.975 122.820 -0.288 0.000 1.902 125 A HA 0.173 4.500 4.320 0.011 0.000 0.217 125 A C 2.478 179.953 177.584 -0.181 0.000 1.181 125 A CA 1.962 53.888 52.037 -0.186 0.000 0.623 125 A CB -1.401 17.500 19.000 -0.165 0.000 0.818 125 A HN 0.791 nan 8.150 nan 0.000 0.443 126 A N -0.382 122.286 122.820 -0.253 0.000 1.898 126 A HA -0.019 4.307 4.320 0.011 0.000 0.216 126 A C 2.135 179.598 177.584 -0.201 0.000 1.181 126 A CA 1.558 53.459 52.037 -0.226 0.000 0.620 126 A CB -0.463 18.361 19.000 -0.294 0.000 0.819 126 A HN 0.504 nan 8.150 nan 0.000 0.442 127 I N -0.436 119.990 120.570 -0.239 0.000 2.385 127 I HA -0.139 4.038 4.170 0.011 0.000 0.244 127 I C 2.830 178.911 176.117 -0.061 0.000 1.089 127 I CA 1.654 62.871 61.300 -0.139 0.000 1.410 127 I CB -0.547 37.394 38.000 -0.097 0.000 1.117 127 I HN 0.505 nan 8.210 nan 0.000 0.429 128 T N -1.157 113.363 114.554 -0.058 0.000 2.857 128 T HA -0.049 4.308 4.350 0.011 0.000 0.266 128 T C 1.602 176.308 174.700 0.010 0.000 1.048 128 T CA 0.906 63.004 62.100 -0.005 0.000 1.139 128 T CB 0.054 68.930 68.868 0.013 0.000 0.874 128 T HN 0.070 nan 8.240 nan 0.000 0.455 129 M N 0.223 119.827 119.600 0.007 0.000 2.308 129 M HA 0.419 4.906 4.480 0.011 0.000 0.269 129 M C 1.219 177.625 176.300 0.176 0.000 1.040 129 M CA 0.139 55.485 55.300 0.076 0.000 1.024 129 M CB -0.073 32.544 32.600 0.029 0.000 1.465 129 M HN 0.424 nan 8.290 nan 0.000 0.517 130 S N 2.303 118.054 115.700 0.085 0.000 3.561 130 S HA -0.136 4.341 4.470 0.011 0.000 0.318 130 S C 0.140 174.885 174.600 0.241 0.000 1.181 130 S CA 0.496 58.768 58.200 0.120 0.000 0.916 130 S CB -1.309 61.959 63.200 0.113 0.000 0.966 130 S HN 0.666 nan 8.310 nan 0.000 0.550 131 D N 0.953 121.399 120.400 0.076 0.000 2.472 131 D HA 0.040 4.687 4.640 0.011 0.000 0.248 131 D C 1.308 177.611 176.300 0.006 0.000 1.174 131 D CA 0.098 54.072 54.000 -0.044 0.000 0.883 131 D CB 0.305 41.025 40.800 -0.134 0.000 1.149 131 D HN 0.409 nan 8.370 nan 0.000 0.488 132 N N 2.406 121.150 118.700 0.073 0.000 2.171 132 N HA -0.107 4.640 4.740 0.011 0.000 0.184 132 N C 1.520 177.055 175.510 0.042 0.000 1.021 132 N CA 0.993 54.103 53.050 0.100 0.000 0.854 132 N CB -0.093 38.492 38.487 0.164 0.000 0.994 132 N HN 0.454 nan 8.380 nan 0.000 0.426 133 T N 1.166 115.705 114.554 -0.026 0.000 2.821 133 T HA -0.023 4.334 4.350 0.011 0.000 0.267 133 T C 1.993 176.616 174.700 -0.128 0.000 1.046 133 T CA 1.159 63.215 62.100 -0.073 0.000 1.139 133 T CB -0.235 68.543 68.868 -0.149 0.000 0.871 133 T HN 0.300 nan 8.240 nan 0.000 0.454 134 A N 1.569 124.294 122.820 -0.158 0.000 1.908 134 A HA 0.101 4.428 4.320 0.011 0.000 0.218 134 A C 2.652 180.164 177.584 -0.119 0.000 1.181 134 A CA 1.874 53.801 52.037 -0.183 0.000 0.627 134 A CB -1.128 17.756 19.000 -0.193 0.000 0.818 134 A HN 0.510 nan 8.150 nan 0.000 0.445 135 A N 0.287 123.066 122.820 -0.068 0.000 1.877 135 A HA -0.225 4.102 4.320 0.011 0.000 0.216 135 A C 1.936 179.566 177.584 0.076 0.000 1.186 135 A CA 1.955 53.979 52.037 -0.021 0.000 0.620 135 A CB -0.722 18.305 19.000 0.045 0.000 0.822 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 N N 0.160 118.941 118.700 0.135 0.000 2.104 136 N HA -0.123 4.624 4.740 0.011 0.000 0.190 136 N C 1.608 177.258 175.510 0.233 0.000 1.024 136 N CA 1.477 54.687 53.050 0.267 0.000 0.853 136 N CB -0.533 38.117 38.487 0.272 0.000 1.008 136 N HN 0.537 nan 8.380 nan 0.000 0.424 137 L N 0.135 121.403 121.223 0.075 0.000 2.056 137 L HA -0.083 4.263 4.340 0.011 0.000 0.207 137 L C 2.116 179.013 176.870 0.045 0.000 1.078 137 L CA 0.734 55.599 54.840 0.042 0.000 0.749 137 L CB -0.398 41.613 42.059 -0.080 0.000 0.901 137 L HN 0.126 nan 8.230 nan 0.000 0.433 138 L N -0.694 120.527 121.223 -0.004 0.000 2.093 138 L HA -0.208 4.139 4.340 0.011 0.000 0.208 138 L C 2.505 179.373 176.870 -0.004 0.000 1.085 138 L CA 0.984 55.808 54.840 -0.028 0.000 0.755 138 L CB -0.383 41.623 42.059 -0.089 0.000 0.904 138 L HN 0.231 nan 8.230 nan 0.000 0.435 139 L N -0.689 120.538 121.223 0.006 0.000 2.042 139 L HA -0.234 4.112 4.340 0.011 0.000 0.210 139 L C 2.625 179.502 176.870 0.012 0.000 1.076 139 L CA 1.557 56.344 54.840 -0.089 0.000 0.749 139 L CB -0.611 41.243 42.059 -0.342 0.000 0.893 139 L HN 0.277 nan 8.230 nan 0.000 0.432 140 T N -1.450 113.233 114.554 0.214 0.000 2.788 140 T HA -0.200 4.157 4.350 0.011 0.000 0.268 140 T C 1.871 176.659 174.700 0.147 0.000 1.044 140 T CA 1.894 64.172 62.100 0.296 0.000 1.139 140 T CB -0.384 68.650 68.868 0.277 0.000 0.867 140 T HN 0.591 nan 8.240 nan 0.000 0.454 141 T N 1.424 116.029 114.554 0.085 0.000 2.881 141 T HA -0.030 4.326 4.350 0.011 0.000 0.270 141 T C 1.888 176.610 174.700 0.036 0.000 1.068 141 T CA 1.107 63.238 62.100 0.052 0.000 1.131 141 T CB -0.721 68.161 68.868 0.025 0.000 0.871 141 T HN 0.686 nan 8.240 nan 0.000 0.479 142 I N -2.724 117.857 120.570 0.018 0.000 3.883 142 I HA 0.613 4.790 4.170 0.011 0.000 0.326 142 I C 1.472 177.602 176.117 0.021 0.000 1.283 142 I CA 0.117 61.418 61.300 0.002 0.000 1.161 142 I CB -0.179 37.794 38.000 -0.046 0.000 1.012 142 I HN 0.385 nan 8.210 nan 0.000 0.421 143 G N 0.927 109.758 108.800 0.051 0.000 2.154 143 G HA2 0.112 4.078 3.960 0.011 0.000 0.186 143 G HA3 0.112 4.078 3.960 0.011 0.000 0.186 143 G C 0.620 175.562 174.900 0.071 0.000 1.000 143 G CA -0.248 44.896 45.100 0.074 0.000 0.664 143 G HN 1.481 nan 8.290 nan 0.000 0.513 144 G N -1.017 107.780 108.800 -0.006 0.000 2.757 144 G HA2 0.160 4.127 3.960 0.011 0.000 0.638 144 G HA3 0.160 4.127 3.960 0.011 0.000 0.638 144 G C -0.935 173.788 174.900 -0.295 0.000 1.344 144 G CA 0.181 45.155 45.100 -0.211 0.000 0.855 144 G HN 0.532 nan 8.290 nan 0.000 0.537 145 P HA -0.088 nan 4.420 nan 0.000 0.216 145 P C 1.932 179.145 177.300 -0.145 0.000 1.153 145 P CA 2.099 64.994 63.100 -0.341 0.000 0.858 145 P CB -0.062 31.401 31.700 -0.395 0.000 0.789 146 K N -0.517 119.837 120.400 -0.078 0.000 2.074 146 K HA -0.193 4.134 4.320 0.011 0.000 0.209 146 K C 2.025 178.624 176.600 -0.003 0.000 1.048 146 K CA 1.279 57.553 56.287 -0.023 0.000 0.926 146 K CB -0.367 32.138 32.500 0.008 0.000 0.713 146 K HN 0.168 nan 8.250 nan 0.000 0.444 147 E N 0.725 120.926 120.200 0.001 0.000 2.107 147 E HA -0.130 4.227 4.350 0.011 0.000 0.191 147 E C 2.034 178.678 176.600 0.074 0.000 0.982 147 E CA 0.602 57.025 56.400 0.038 0.000 0.809 147 E CB -0.203 29.515 29.700 0.031 0.000 0.756 147 E HN 0.140 nan 8.360 nan 0.000 0.459 148 L N 1.216 122.454 121.223 0.025 0.000 2.046 148 L HA -0.129 4.218 4.340 0.011 0.000 0.208 148 L C 2.132 179.098 176.870 0.161 0.000 1.077 148 L CA 1.821 56.706 54.840 0.075 0.000 0.747 148 L CB -0.865 41.201 42.059 0.012 0.000 0.896 148 L HN 0.021 nan 8.230 nan 0.000 0.432 149 T N -0.259 114.344 114.554 0.081 0.000 2.788 149 T HA -0.124 4.233 4.350 0.011 0.000 0.268 149 T C 1.870 176.643 174.700 0.121 0.000 1.044 149 T CA 1.263 63.415 62.100 0.087 0.000 1.139 149 T CB -0.425 68.458 68.868 0.025 0.000 0.867 149 T HN 0.534 nan 8.240 nan 0.000 0.454 150 A N 0.799 123.681 122.820 0.104 0.000 1.930 150 A HA 0.036 4.363 4.320 0.011 0.000 0.217 150 A C 1.976 179.656 177.584 0.160 0.000 1.175 150 A CA 1.074 53.168 52.037 0.096 0.000 0.627 150 A CB -0.857 18.179 19.000 0.061 0.000 0.815 150 A HN 0.528 nan 8.150 nan 0.000 0.443 151 F N 0.754 120.737 119.950 0.056 0.000 2.102 151 F HA -0.145 4.388 4.527 0.011 0.000 0.298 151 F C 1.834 177.685 175.800 0.084 0.000 1.105 151 F CA 1.757 59.795 58.000 0.064 0.000 1.239 151 F CB -0.265 38.766 39.000 0.052 0.000 0.991 151 F HN 0.142 nan 8.300 nan 0.000 0.474 152 L N -0.381 120.937 121.223 0.157 0.000 2.017 152 L HA -0.272 4.075 4.340 0.011 0.000 0.208 152 L C 2.758 179.639 176.870 0.019 0.000 1.073 152 L CA 1.771 56.644 54.840 0.055 0.000 0.745 152 L CB -1.267 40.898 42.059 0.176 0.000 0.894 152 L HN 0.305 nan 8.230 nan 0.000 0.432 153 H N 0.557 119.632 119.070 0.008 0.000 2.352 153 H HA -0.225 4.338 4.556 0.012 0.000 0.299 153 H C 2.003 177.341 175.328 0.016 0.000 1.097 153 H CA 1.983 58.047 56.048 0.028 0.000 1.311 153 H CB -0.081 29.635 29.762 -0.077 0.000 1.377 153 H HN 0.408 nan 8.280 nan 0.000 0.504 154 N N 0.501 119.249 118.700 0.081 0.000 2.272 154 N HA -0.142 4.605 4.740 0.011 0.000 0.185 154 N C 1.688 177.124 175.510 -0.124 0.000 1.014 154 N CA 1.358 54.402 53.050 -0.010 0.000 0.870 154 N CB -0.044 38.407 38.487 -0.061 0.000 0.975 154 N HN 0.498 nan 8.380 nan 0.000 0.433 155 M N -3.141 116.322 119.600 -0.228 0.000 2.475 155 M HA 0.382 4.869 4.480 0.011 0.000 0.261 155 M C 0.847 177.060 176.300 -0.145 0.000 1.177 155 M CA 0.366 55.530 55.300 -0.227 0.000 0.979 155 M CB 0.927 33.309 32.600 -0.365 0.000 1.482 155 M HN -0.015 nan 8.290 nan 0.000 0.484 156 G N 0.584 109.310 108.800 -0.124 0.000 2.195 156 G HA2 -0.231 3.735 3.960 0.011 0.000 0.224 156 G HA3 -0.231 3.735 3.960 0.011 0.000 0.224 156 G C -0.449 174.316 174.900 -0.225 0.000 0.990 156 G CA 0.125 45.103 45.100 -0.204 0.000 0.639 156 G HN 0.577 nan 8.290 nan 0.000 0.514 157 D N 0.544 120.902 120.400 -0.070 0.000 2.456 157 D HA 0.388 5.034 4.640 0.011 0.000 0.219 157 D C 0.908 177.281 176.300 0.122 0.000 1.126 157 D CA -0.380 53.617 54.000 -0.005 0.000 0.890 157 D CB -0.325 40.493 40.800 0.030 0.000 1.025 157 D HN 0.568 nan 8.370 nan 0.000 0.511 158 H N 1.704 120.701 119.070 -0.121 0.000 2.519 158 H HA 0.137 4.700 4.556 0.012 0.000 0.289 158 H C 1.102 176.442 175.328 0.021 0.000 1.040 158 H CA -0.323 55.682 56.048 -0.071 0.000 1.165 158 H CB 1.262 30.951 29.762 -0.122 0.000 1.462 158 H HN 0.202 nan 8.280 nan 0.000 0.555 159 V N -0.392 119.600 119.914 0.130 0.000 2.948 159 V HA -0.035 4.092 4.120 0.011 0.000 0.234 159 V C 1.049 177.186 176.094 0.071 0.000 1.205 159 V CA 0.517 62.868 62.300 0.086 0.000 1.234 159 V CB 0.633 32.492 31.823 0.060 0.000 1.020 159 V HN 0.192 nan 8.190 nan 0.000 0.491 160 T N 4.358 118.958 114.554 0.077 0.000 2.928 160 T HA 0.373 4.730 4.350 0.011 0.000 0.305 160 T C -0.065 174.673 174.700 0.063 0.000 1.035 160 T CA 0.224 62.366 62.100 0.070 0.000 1.145 160 T CB 0.027 68.952 68.868 0.095 0.000 0.963 160 T HN 0.623 nan 8.240 nan 0.000 0.545 161 R N 1.570 122.087 120.500 0.029 0.000 2.584 161 R HA 0.688 5.035 4.340 0.011 0.000 0.276 161 R C -2.026 174.246 176.300 -0.048 0.000 1.046 161 R CA -1.119 54.984 56.100 0.004 0.000 0.906 161 R CB 0.993 31.291 30.300 -0.003 0.000 1.215 161 R HN 0.434 nan 8.270 nan 0.000 0.449 162 L N 1.963 123.135 121.223 -0.085 0.000 2.313 162 L HA 0.462 4.809 4.340 0.011 0.000 0.283 162 L C -0.830 175.934 176.870 -0.176 0.000 1.013 162 L CA 0.194 54.916 54.840 -0.197 0.000 0.816 162 L CB 2.005 43.887 42.059 -0.295 0.000 1.236 162 L HN 0.855 nan 8.230 nan 0.000 0.419 163 D N 2.038 122.334 120.400 -0.174 0.000 2.482 163 D HA 0.243 4.890 4.640 0.011 0.000 0.251 163 D C 0.135 176.375 176.300 -0.099 0.000 1.073 163 D CA 0.212 54.146 54.000 -0.110 0.000 0.892 163 D CB 0.536 41.300 40.800 -0.060 0.000 1.202 163 D HN 0.400 nan 8.370 nan 0.000 0.496 164 R N -0.762 119.656 120.500 -0.137 0.000 3.006 164 R HA 0.577 4.924 4.340 0.011 0.000 0.235 164 R C -1.100 175.100 176.300 -0.166 0.000 1.362 164 R CA -0.865 55.221 56.100 -0.023 0.000 1.067 164 R CB 1.116 31.441 30.300 0.042 0.000 1.396 164 R HN -0.064 nan 8.270 nan 0.000 0.504 165 W N 0.111 121.365 121.300 -0.077 0.000 2.630 165 W HA 0.354 5.021 4.660 0.012 0.000 0.365 165 W C 0.067 176.571 176.519 -0.025 0.000 1.270 165 W CA -0.548 56.766 57.345 -0.052 0.000 1.291 165 W CB 0.401 29.853 29.460 -0.014 0.000 1.440 165 W HN 0.143 nan 8.180 nan 0.000 0.652 166 E N 2.314 122.674 120.200 0.266 0.000 2.354 166 E HA 0.081 4.438 4.350 0.011 0.000 0.269 166 E C -1.535 175.170 176.600 0.175 0.000 1.036 166 E CA -1.216 55.300 56.400 0.195 0.000 0.876 166 E CB 1.063 30.889 29.700 0.210 0.000 1.009 166 E HN 0.135 nan 8.360 nan 0.000 0.416 167 P HA 0.095 nan 4.420 nan 0.000 0.264 167 P C 0.345 177.695 177.300 0.082 0.000 1.259 167 P CA 0.275 63.439 63.100 0.106 0.000 0.841 167 P CB 0.642 32.397 31.700 0.091 0.000 1.232 168 E N 1.072 121.320 120.200 0.081 0.000 2.209 168 E HA -0.156 4.201 4.350 0.011 0.000 0.196 168 E C 1.778 178.398 176.600 0.033 0.000 0.993 168 E CA 1.073 57.508 56.400 0.058 0.000 0.819 168 E CB -1.113 28.628 29.700 0.067 0.000 0.745 168 E HN 0.329 nan 8.360 nan 0.000 0.477 169 L N -1.050 120.182 121.223 0.015 0.000 2.551 169 L HA 0.063 4.409 4.340 0.011 0.000 0.228 169 L C 0.983 177.846 176.870 -0.010 0.000 1.153 169 L CA 1.291 56.106 54.840 -0.041 0.000 0.851 169 L CB -0.168 41.795 42.059 -0.161 0.000 0.959 169 L HN -0.050 nan 8.230 nan 0.000 0.451 170 N N 0.238 118.954 118.700 0.028 0.000 2.280 170 N HA -0.019 4.728 4.740 0.011 0.000 0.192 170 N C 1.198 176.729 175.510 0.036 0.000 1.109 170 N CA 0.244 53.320 53.050 0.044 0.000 0.855 170 N CB 0.142 38.665 38.487 0.061 0.000 0.974 170 N HN 0.595 nan 8.380 nan 0.000 0.482 171 E N 1.357 121.573 120.200 0.027 0.000 2.171 171 E HA -0.127 4.230 4.350 0.011 0.000 0.197 171 E C 0.509 177.123 176.600 0.023 0.000 0.997 171 E CA 0.704 57.119 56.400 0.024 0.000 0.810 171 E CB -0.082 29.628 29.700 0.018 0.000 0.738 171 E HN 0.314 nan 8.360 nan 0.000 0.467 172 A N 0.801 123.634 122.820 0.021 0.000 2.704 172 A HA -0.229 4.098 4.320 0.011 0.000 0.299 172 A C 0.362 177.955 177.584 0.015 0.000 1.507 172 A CA 0.446 52.497 52.037 0.023 0.000 0.776 172 A CB -2.424 16.602 19.000 0.044 0.000 1.027 172 A HN 0.309 nan 8.150 nan 0.000 0.475 173 I N 0.367 120.941 120.570 0.006 0.000 2.683 173 I HA 0.068 4.245 4.170 0.011 0.000 0.286 173 I C -1.605 174.508 176.117 -0.007 0.000 1.175 173 I CA -1.327 59.973 61.300 0.001 0.000 1.429 173 I CB 0.411 38.410 38.000 -0.002 0.000 1.371 173 I HN 0.170 nan 8.210 nan 0.000 0.569 174 P HA 0.009 nan 4.420 nan 0.000 0.265 174 P C -0.074 177.209 177.300 -0.028 0.000 1.193 174 P CA 0.321 63.411 63.100 -0.017 0.000 0.765 174 P CB 0.271 31.965 31.700 -0.009 0.000 0.823 175 N N -0.782 117.891 118.700 -0.046 0.000 2.863 175 N HA -0.195 4.551 4.740 0.011 0.000 0.245 175 N C -0.110 175.374 175.510 -0.043 0.000 1.001 175 N CA 1.127 54.147 53.050 -0.050 0.000 0.901 175 N CB -1.491 36.974 38.487 -0.038 0.000 1.124 175 N HN 0.524 nan 8.380 nan 0.000 0.582 176 D N 1.279 121.657 120.400 -0.038 0.000 2.295 176 D HA 0.179 4.826 4.640 0.011 0.000 0.248 176 D C 1.011 177.287 176.300 -0.040 0.000 1.154 176 D CA 0.080 54.061 54.000 -0.031 0.000 0.857 176 D CB 0.683 41.469 40.800 -0.022 0.000 1.117 176 D HN 0.129 nan 8.370 nan 0.000 0.468 177 E N 2.344 122.522 120.200 -0.037 0.000 2.371 177 E HA 0.001 4.357 4.350 0.011 0.000 0.194 177 E C 0.337 176.914 176.600 -0.037 0.000 1.012 177 E CA 0.131 56.508 56.400 -0.039 0.000 0.860 177 E CB 0.352 30.033 29.700 -0.031 0.000 0.811 177 E HN 0.331 nan 8.360 nan 0.000 0.502 178 R N 1.910 122.389 120.500 -0.034 0.000 2.640 178 R HA -0.060 4.287 4.340 0.011 0.000 0.270 178 R C -0.074 176.193 176.300 -0.054 0.000 1.024 178 R CA 0.391 56.467 56.100 -0.040 0.000 1.085 178 R CB 0.141 30.422 30.300 -0.033 0.000 0.963 178 R HN 0.101 nan 8.270 nan 0.000 0.426 179 D N 0.383 120.738 120.400 -0.075 0.000 2.701 179 D HA -0.175 4.472 4.640 0.011 0.000 0.235 179 D C -0.022 176.236 176.300 -0.070 0.000 1.155 179 D CA 1.747 55.687 54.000 -0.101 0.000 0.649 179 D CB -1.014 39.713 40.800 -0.122 0.000 1.050 179 D HN 0.731 nan 8.370 nan 0.000 0.425 180 T N -4.066 110.456 114.554 -0.055 0.000 2.910 180 T HA 0.751 5.108 4.350 0.011 0.000 0.287 180 T C 0.080 174.758 174.700 -0.037 0.000 1.050 180 T CA -0.482 61.583 62.100 -0.059 0.000 1.011 180 T CB 3.480 72.312 68.868 -0.060 0.000 1.195 180 T HN 0.053 nan 8.240 nan 0.000 0.540 181 T N -0.194 114.327 114.554 -0.055 0.000 2.731 181 T HA 0.718 5.075 4.350 0.011 0.000 0.300 181 T C -1.214 173.499 174.700 0.023 0.000 1.283 181 T CA -0.206 61.894 62.100 -0.000 0.000 1.005 181 T CB 1.395 70.287 68.868 0.038 0.000 1.420 181 T HN 1.276 nan 8.240 nan 0.000 0.503 182 T N 0.010 114.621 114.554 0.096 0.000 2.924 182 T HA 0.619 4.976 4.350 0.011 0.000 0.291 182 T C -2.258 172.583 174.700 0.235 0.000 1.045 182 T CA -1.792 60.414 62.100 0.176 0.000 1.015 182 T CB 1.486 70.428 68.868 0.124 0.000 1.103 182 T HN 0.274 nan 8.240 nan 0.000 0.496 183 P HA -0.068 nan 4.420 nan 0.000 0.215 183 P C 1.676 179.060 177.300 0.140 0.000 1.157 183 P CA 1.763 65.014 63.100 0.251 0.000 0.874 183 P CB -0.225 31.602 31.700 0.212 0.000 0.790 184 A N -0.180 122.704 122.820 0.107 0.000 1.877 184 A HA -0.119 4.208 4.320 0.011 0.000 0.216 184 A C 2.327 179.944 177.584 0.055 0.000 1.186 184 A CA 2.179 54.249 52.037 0.055 0.000 0.620 184 A CB -1.650 17.373 19.000 0.038 0.000 0.822 184 A HN 0.183 nan 8.150 nan 0.000 0.443 185 A N -0.911 121.952 122.820 0.072 0.000 1.877 185 A HA -0.150 4.176 4.320 0.011 0.000 0.216 185 A C 2.211 179.845 177.584 0.083 0.000 1.186 185 A CA 2.426 54.501 52.037 0.063 0.000 0.620 185 A CB -0.533 18.508 19.000 0.068 0.000 0.822 185 A HN 0.594 nan 8.150 nan 0.000 0.443 186 M N 0.281 119.958 119.600 0.128 0.000 2.159 186 M HA 0.004 4.491 4.480 0.011 0.000 0.263 186 M C 2.092 178.456 176.300 0.107 0.000 1.063 186 M CA 1.704 57.095 55.300 0.152 0.000 1.110 186 M CB -0.706 32.049 32.600 0.257 0.000 1.374 186 M HN 0.365 nan 8.290 nan 0.000 0.411 187 A N -0.704 122.164 122.820 0.079 0.000 1.873 187 A HA -0.154 4.172 4.320 0.011 0.000 0.215 187 A C 2.250 179.852 177.584 0.030 0.000 1.186 187 A CA 2.443 54.504 52.037 0.040 0.000 0.616 187 A CB -1.629 17.374 19.000 0.005 0.000 0.823 187 A HN 0.682 nan 8.150 nan 0.000 0.442 188 T N -3.269 111.298 114.554 0.023 0.000 2.867 188 T HA -0.108 4.249 4.350 0.011 0.000 0.268 188 T C 1.787 176.497 174.700 0.017 0.000 1.057 188 T CA 1.933 64.037 62.100 0.008 0.000 1.136 188 T CB -0.865 67.998 68.868 -0.010 0.000 0.874 188 T HN 0.309 nan 8.240 nan 0.000 0.466 189 T N 2.043 116.619 114.554 0.038 0.000 2.777 189 T HA 0.082 4.439 4.350 0.011 0.000 0.266 189 T C 1.766 176.509 174.700 0.072 0.000 1.040 189 T CA 1.044 63.176 62.100 0.054 0.000 1.141 189 T CB -0.461 68.456 68.868 0.082 0.000 0.868 189 T HN 0.208 nan 8.240 nan 0.000 0.444 190 L N 1.574 122.843 121.223 0.077 0.000 2.056 190 L HA 0.067 4.414 4.340 0.011 0.000 0.207 190 L C 2.507 179.414 176.870 0.062 0.000 1.078 190 L CA 1.727 56.616 54.840 0.081 0.000 0.749 190 L CB -0.583 41.525 42.059 0.081 0.000 0.901 190 L HN 0.085 nan 8.230 nan 0.000 0.433 191 R N -0.258 120.268 120.500 0.043 0.000 2.096 191 R HA -0.224 4.123 4.340 0.011 0.000 0.240 191 R C 2.243 178.557 176.300 0.024 0.000 1.139 191 R CA 2.054 58.170 56.100 0.027 0.000 0.952 191 R CB -0.203 30.103 30.300 0.010 0.000 0.854 191 R HN 0.371 nan 8.270 nan 0.000 0.436 192 K N 0.306 120.720 120.400 0.023 0.000 2.057 192 K HA -0.109 4.218 4.320 0.011 0.000 0.207 192 K C 2.199 178.823 176.600 0.041 0.000 1.049 192 K CA 1.518 57.816 56.287 0.019 0.000 0.931 192 K CB -0.177 32.326 32.500 0.005 0.000 0.714 192 K HN 0.216 nan 8.250 nan 0.000 0.440 193 L N 0.856 122.120 121.223 0.068 0.000 2.042 193 L HA -0.189 4.157 4.340 0.011 0.000 0.210 193 L C 2.118 179.030 176.870 0.071 0.000 1.076 193 L CA 1.204 56.101 54.840 0.096 0.000 0.749 193 L CB -0.290 41.845 42.059 0.127 0.000 0.893 193 L HN 0.199 nan 8.230 nan 0.000 0.432 194 L N -1.347 119.910 121.223 0.056 0.000 2.509 194 L HA 0.005 4.352 4.340 0.011 0.000 0.222 194 L C 1.829 178.707 176.870 0.014 0.000 1.123 194 L CA 1.085 55.949 54.840 0.039 0.000 0.856 194 L CB -0.348 41.740 42.059 0.047 0.000 0.985 194 L HN 0.420 nan 8.230 nan 0.000 0.456 195 T N -5.159 109.402 114.554 0.011 0.000 3.080 195 T HA 0.202 4.559 4.350 0.011 0.000 0.280 195 T C 0.863 175.562 174.700 -0.003 0.000 0.926 195 T CA 0.250 62.348 62.100 -0.004 0.000 0.883 195 T CB 0.227 69.088 68.868 -0.012 0.000 1.194 195 T HN 0.096 nan 8.240 nan 0.000 0.541 196 G N 0.787 109.591 108.800 0.006 0.000 2.616 196 G HA2 0.441 4.408 3.960 0.011 0.000 0.268 196 G HA3 0.441 4.408 3.960 0.011 0.000 0.268 196 G C 0.207 175.111 174.900 0.007 0.000 1.213 196 G CA -0.569 44.533 45.100 0.003 0.000 0.926 196 G HN 0.400 nan 8.290 nan 0.000 0.523 197 E N -0.445 119.757 120.200 0.003 0.000 2.476 197 E HA -0.013 4.344 4.350 0.011 0.000 0.191 197 E C 2.076 178.687 176.600 0.018 0.000 1.064 197 E CA -0.438 55.966 56.400 0.007 0.000 0.866 197 E CB 0.147 29.847 29.700 0.001 0.000 0.952 197 E HN 0.320 nan 8.360 nan 0.000 0.492 198 L N 0.583 121.820 121.223 0.025 0.000 2.042 198 L HA -0.073 4.274 4.340 0.011 0.000 0.210 198 L C 0.496 177.411 176.870 0.075 0.000 1.076 198 L CA 1.757 56.624 54.840 0.046 0.000 0.749 198 L CB -0.044 42.046 42.059 0.052 0.000 0.893 198 L HN -0.005 nan 8.230 nan 0.000 0.432 199 L N -0.603 120.660 121.223 0.067 0.000 2.330 199 L HA 0.373 4.720 4.340 0.011 0.000 0.271 199 L C 0.536 177.426 176.870 0.033 0.000 1.013 199 L CA -0.611 54.267 54.840 0.063 0.000 0.816 199 L CB 1.549 43.647 42.059 0.066 0.000 1.287 199 L HN 0.128 nan 8.230 nan 0.000 0.435 200 T N -1.523 113.045 114.554 0.024 0.000 2.748 200 T HA 0.034 4.391 4.350 0.011 0.000 0.304 200 T C 1.120 175.818 174.700 -0.004 0.000 1.041 200 T CA -0.607 61.498 62.100 0.009 0.000 1.033 200 T CB 0.823 69.693 68.868 0.004 0.000 0.995 200 T HN 0.481 nan 8.240 nan 0.000 0.536 201 L N 0.910 122.127 121.223 -0.011 0.000 2.083 201 L HA 0.006 4.353 4.340 0.011 0.000 0.209 201 L C 2.717 179.566 176.870 -0.035 0.000 1.083 201 L CA 2.482 57.309 54.840 -0.021 0.000 0.752 201 L CB -1.980 40.065 42.059 -0.022 0.000 0.899 201 L HN 0.979 nan 8.230 nan 0.000 0.433 202 A N -0.941 121.857 122.820 -0.036 0.000 1.902 202 A HA -0.180 4.147 4.320 0.011 0.000 0.217 202 A C 2.434 179.969 177.584 -0.081 0.000 1.181 202 A CA 1.956 53.959 52.037 -0.055 0.000 0.623 202 A CB -0.656 18.317 19.000 -0.045 0.000 0.818 202 A HN 0.536 nan 8.150 nan 0.000 0.443 203 S N -0.675 114.990 115.700 -0.058 0.000 2.368 203 S HA -0.117 4.359 4.470 0.011 0.000 0.224 203 S C 2.077 176.633 174.600 -0.073 0.000 1.029 203 S CA 1.199 59.360 58.200 -0.066 0.000 0.988 203 S CB -0.297 62.896 63.200 -0.012 0.000 0.838 203 S HN 0.599 nan 8.310 nan 0.000 0.462 204 R N 0.849 121.326 120.500 -0.037 0.000 2.096 204 R HA -0.161 4.186 4.340 0.011 0.000 0.240 204 R C 2.545 178.813 176.300 -0.054 0.000 1.139 204 R CA 1.631 57.717 56.100 -0.023 0.000 0.952 204 R CB -0.344 29.948 30.300 -0.012 0.000 0.854 204 R HN 0.263 nan 8.270 nan 0.000 0.436 205 Q N 0.629 120.382 119.800 -0.078 0.000 2.167 205 Q HA -0.190 4.157 4.340 0.011 0.000 0.202 205 Q C 1.963 177.853 176.000 -0.183 0.000 0.970 205 Q CA 1.586 57.334 55.803 -0.093 0.000 0.855 205 Q CB -0.039 28.650 28.738 -0.081 0.000 0.911 205 Q HN 0.161 nan 8.270 nan 0.000 0.438 206 Q N -0.383 119.243 119.800 -0.289 0.000 2.084 206 Q HA -0.121 4.226 4.340 0.011 0.000 0.202 206 Q C 1.783 177.352 176.000 -0.717 0.000 0.978 206 Q CA 1.460 56.901 55.803 -0.604 0.000 0.844 206 Q CB -0.608 27.710 28.738 -0.699 0.000 0.898 206 Q HN 0.452 nan 8.270 nan 0.000 0.426 207 L N -0.022 120.996 121.223 -0.343 0.000 2.017 207 L HA -0.084 4.262 4.340 0.011 0.000 0.208 207 L C 2.122 179.021 176.870 0.048 0.000 1.073 207 L CA 1.745 56.572 54.840 -0.022 0.000 0.745 207 L CB -0.631 41.477 42.059 0.081 0.000 0.894 207 L HN 0.402 nan 8.230 nan 0.000 0.432 208 I N -0.441 120.139 120.570 0.016 0.000 2.226 208 I HA -0.284 3.892 4.170 0.011 0.000 0.245 208 I C 1.969 178.133 176.117 0.079 0.000 1.100 208 I CA 1.286 62.646 61.300 0.100 0.000 1.374 208 I CB -0.578 37.497 38.000 0.126 0.000 1.057 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 D N 0.043 120.420 120.400 -0.038 0.000 2.144 209 D HA -0.188 4.459 4.640 0.011 0.000 0.199 209 D C 1.963 178.277 176.300 0.023 0.000 0.984 209 D CA 1.085 55.049 54.000 -0.061 0.000 0.834 209 D CB -0.190 40.497 40.800 -0.189 0.000 0.955 209 D HN 0.383 nan 8.370 nan 0.000 0.465 210 W N 0.588 121.893 121.300 0.008 0.000 2.409 210 W HA 0.078 4.745 4.660 0.011 0.000 0.299 210 W C 2.290 178.799 176.519 -0.016 0.000 1.203 210 W CA 0.346 57.685 57.345 -0.010 0.000 1.298 210 W CB -0.819 28.631 29.460 -0.017 0.000 1.127 210 W HN 0.069 nan 8.180 nan 0.000 0.528 211 M N -0.336 119.395 119.600 0.218 0.000 2.254 211 M HA -0.147 4.340 4.480 0.011 0.000 0.265 211 M C 1.904 178.224 176.300 0.034 0.000 1.066 211 M CA 1.521 56.890 55.300 0.115 0.000 1.123 211 M CB -0.638 32.031 32.600 0.114 0.000 1.388 211 M HN -0.056 nan 8.290 nan 0.000 0.425 212 E N 0.728 120.928 120.200 -0.001 0.000 2.204 212 E HA -0.120 4.237 4.350 0.011 0.000 0.194 212 E C 1.589 178.143 176.600 -0.076 0.000 0.989 212 E CA 1.035 57.354 56.400 -0.135 0.000 0.824 212 E CB 0.123 29.704 29.700 -0.199 0.000 0.756 212 E HN 0.474 nan 8.360 nan 0.000 0.477 213 A N 0.933 123.757 122.820 0.006 0.000 2.251 213 A HA -0.015 4.312 4.320 0.011 0.000 0.209 213 A C 0.384 177.981 177.584 0.021 0.000 1.187 213 A CA 0.000 52.050 52.037 0.021 0.000 0.823 213 A CB -0.127 18.915 19.000 0.070 0.000 0.846 213 A HN 0.211 nan 8.150 nan 0.000 0.486 214 D N 0.952 121.360 120.400 0.014 0.000 2.662 214 D HA -0.038 4.609 4.640 0.011 0.000 0.237 214 D C 0.802 177.103 176.300 0.001 0.000 1.154 214 D CA 0.861 54.867 54.000 0.009 0.000 0.861 214 D CB 0.452 41.252 40.800 0.001 0.000 1.146 214 D HN 0.369 nan 8.370 nan 0.000 0.518 215 K N 2.540 122.947 120.400 0.011 0.000 2.358 215 K HA 0.086 4.412 4.320 0.011 0.000 0.197 215 K C 0.998 177.607 176.600 0.015 0.000 1.025 215 K CA 0.131 56.425 56.287 0.012 0.000 1.104 215 K CB 0.752 33.264 32.500 0.021 0.000 0.855 215 K HN 0.387 nan 8.250 nan 0.000 0.531 216 V N -3.872 116.050 119.914 0.013 0.000 3.380 216 V HA 0.411 4.538 4.120 0.011 0.000 0.307 216 V C 0.995 177.080 176.094 -0.014 0.000 1.434 216 V CA -0.047 62.257 62.300 0.008 0.000 1.075 216 V CB 0.669 32.502 31.823 0.017 0.000 0.954 216 V HN 0.051 nan 8.190 nan 0.000 0.444 217 A N 0.700 123.510 122.820 -0.016 0.000 2.500 217 A HA 0.634 4.960 4.320 0.011 0.000 0.267 217 A C 1.902 179.470 177.584 -0.027 0.000 1.290 217 A CA 0.574 52.596 52.037 -0.024 0.000 0.928 217 A CB -0.421 18.565 19.000 -0.024 0.000 1.066 217 A HN 0.614 nan 8.150 nan 0.000 0.516 218 G N 2.087 110.873 108.800 -0.024 0.000 2.476 218 G HA2 -0.199 3.768 3.960 0.011 0.000 0.218 218 G HA3 -0.199 3.768 3.960 0.011 0.000 0.218 218 G C -0.027 174.853 174.900 -0.032 0.000 1.164 218 G CA 1.460 46.544 45.100 -0.027 0.000 0.768 218 G HN 0.535 nan 8.290 nan 0.000 0.560 219 P HA 0.144 nan 4.420 nan 0.000 0.249 219 P C 0.933 178.210 177.300 -0.038 0.000 1.241 219 P CA 0.300 63.379 63.100 -0.034 0.000 0.781 219 P CB 0.108 31.790 31.700 -0.030 0.000 1.088 220 L N -1.148 120.052 121.223 -0.038 0.000 2.630 220 L HA 0.216 4.563 4.340 0.011 0.000 0.170 220 L C 2.518 179.363 176.870 -0.040 0.000 1.724 220 L CA -0.608 54.208 54.840 -0.040 0.000 3.098 220 L CB -1.101 40.935 42.059 -0.038 0.000 2.970 220 L HN -0.260 nan 8.230 nan 0.000 0.834 221 L N -0.171 121.033 121.223 -0.032 0.000 2.079 221 L HA -0.182 4.165 4.340 0.011 0.000 0.210 221 L C 2.768 179.614 176.870 -0.041 0.000 1.081 221 L CA 1.367 56.193 54.840 -0.024 0.000 0.752 221 L CB -0.527 41.536 42.059 0.007 0.000 0.896 221 L HN 0.391 nan 8.230 nan 0.000 0.433 222 R N -0.035 120.441 120.500 -0.040 0.000 2.159 222 R HA -0.143 4.204 4.340 0.011 0.000 0.237 222 R C 2.416 178.676 176.300 -0.066 0.000 1.131 222 R CA 1.541 57.611 56.100 -0.051 0.000 0.982 222 R CB -0.352 29.921 30.300 -0.045 0.000 0.868 222 R HN 0.481 nan 8.270 nan 0.000 0.453 223 S N -0.731 114.931 115.700 -0.063 0.000 2.561 223 S HA 0.080 4.557 4.470 0.011 0.000 0.225 223 S C 1.539 176.086 174.600 -0.089 0.000 0.977 223 S CA 0.604 58.763 58.200 -0.068 0.000 0.926 223 S CB 0.616 63.782 63.200 -0.056 0.000 0.769 223 S HN 0.310 nan 8.310 nan 0.000 0.533 224 A N 0.146 122.903 122.820 -0.106 0.000 2.469 224 A HA 0.561 4.888 4.320 0.011 0.000 0.245 224 A C 0.305 177.757 177.584 -0.221 0.000 1.221 224 A CA -0.461 51.490 52.037 -0.143 0.000 0.946 224 A CB -0.029 18.898 19.000 -0.121 0.000 1.049 224 A HN 0.438 nan 8.150 nan 0.000 0.529 225 L N 2.183 123.283 121.223 -0.204 0.000 2.418 225 L HA 0.384 4.731 4.340 0.011 0.000 0.274 225 L C -2.367 174.295 176.870 -0.347 0.000 1.135 225 L CA -1.512 53.155 54.840 -0.288 0.000 0.870 225 L CB 0.335 42.312 42.059 -0.137 0.000 1.154 225 L HN 0.043 nan 8.230 nan 0.000 0.462 226 P HA 0.243 nan 4.420 nan 0.000 0.272 226 P C -1.079 176.093 177.300 -0.213 0.000 1.230 226 P CA -0.510 62.301 63.100 -0.482 0.000 0.788 226 P CB 0.545 31.785 31.700 -0.767 0.000 0.949 227 A N 1.517 124.288 122.820 -0.081 0.000 2.546 227 A HA 0.400 4.727 4.320 0.011 0.000 0.243 227 A C 1.499 179.167 177.584 0.139 0.000 1.063 227 A CA 0.848 52.896 52.037 0.019 0.000 0.757 227 A CB -1.451 17.552 19.000 0.006 0.000 0.991 227 A HN 0.900 nan 8.150 nan 0.000 0.503 228 G N 0.791 109.675 108.800 0.139 0.000 2.217 228 G HA2 -0.239 3.728 3.960 0.011 0.000 0.246 228 G HA3 -0.239 3.728 3.960 0.011 0.000 0.246 228 G C 0.011 175.039 174.900 0.213 0.000 0.990 228 G CA 0.284 45.478 45.100 0.157 0.000 0.627 228 G HN 0.760 nan 8.290 nan 0.000 0.522 229 W N 0.294 121.566 121.300 -0.048 0.000 2.161 229 W HA 0.710 5.373 4.660 0.005 0.000 0.344 229 W C 0.478 177.016 176.519 0.031 0.000 1.262 229 W CA -0.925 56.395 57.345 -0.041 0.000 1.270 229 W CB 0.239 29.625 29.460 -0.122 0.000 1.126 229 W HN 0.112 nan 8.180 nan 0.000 0.598 230 F N 3.832 123.835 119.950 0.088 0.000 2.425 230 F HA 0.702 5.235 4.527 0.010 0.000 0.331 230 F C -0.768 175.089 175.800 0.095 0.000 1.085 230 F CA -1.536 56.497 58.000 0.055 0.000 1.028 230 F CB 0.631 39.628 39.000 -0.006 0.000 1.177 230 F HN 0.165 nan 8.300 nan 0.000 0.487 231 I N 4.256 124.521 120.570 -0.508 0.000 2.710 231 I HA 0.634 4.811 4.170 0.011 0.000 0.290 231 I C -1.955 173.870 176.117 -0.486 0.000 1.318 231 I CA -0.522 60.644 61.300 -0.222 0.000 1.045 231 I CB 1.688 39.666 38.000 -0.037 0.000 1.307 231 I HN 0.834 nan 8.210 nan 0.000 0.424 232 A N 5.608 128.347 122.820 -0.134 0.000 2.335 232 A HA 0.813 5.140 4.320 0.011 0.000 0.304 232 A C -1.508 176.102 177.584 0.044 0.000 1.118 232 A CA -0.385 51.621 52.037 -0.052 0.000 0.757 232 A CB 1.022 20.114 19.000 0.153 0.000 1.188 232 A HN 0.727 nan 8.150 nan 0.000 0.460 233 D N 0.869 121.279 120.400 0.017 0.000 2.664 233 D HA 0.768 5.415 4.640 0.011 0.000 0.292 233 D C -0.936 175.375 176.300 0.020 0.000 1.214 233 D CA -0.689 53.327 54.000 0.026 0.000 0.932 233 D CB 1.143 41.949 40.800 0.009 0.000 1.420 233 D HN 0.322 nan 8.370 nan 0.000 0.471 234 K N -0.203 120.202 120.400 0.009 0.000 2.589 234 K HA 0.487 4.814 4.320 0.011 0.000 0.253 234 K C -1.243 175.350 176.600 -0.011 0.000 0.974 234 K CA -0.294 55.993 56.287 0.000 0.000 0.835 234 K CB 1.417 33.919 32.500 0.005 0.000 1.272 234 K HN 0.633 nan 8.250 nan 0.000 0.444 235 S N 1.456 117.147 115.700 -0.016 0.000 2.730 235 S HA 0.927 5.404 4.470 0.011 0.000 0.284 235 S C 0.180 174.783 174.600 0.004 0.000 1.153 235 S CA -0.302 57.885 58.200 -0.020 0.000 0.995 235 S CB 1.609 64.791 63.200 -0.029 0.000 1.058 235 S HN 0.787 nan 8.310 nan 0.000 0.552 236 G N -1.036 107.775 108.800 0.019 0.000 2.718 236 G HA2 0.742 4.708 3.960 0.011 0.000 0.295 236 G HA3 0.742 4.708 3.960 0.011 0.000 0.295 236 G C -1.435 173.493 174.900 0.047 0.000 1.421 236 G CA -0.473 44.663 45.100 0.060 0.000 0.902 236 G HN 1.253 nan 8.290 nan 0.000 0.501 237 A N -0.306 122.537 122.820 0.037 0.000 2.520 237 A HA 1.005 5.332 4.320 0.011 0.000 0.298 237 A C 0.003 177.610 177.584 0.039 0.000 1.051 237 A CA 0.030 52.081 52.037 0.024 0.000 0.690 237 A CB 1.911 20.896 19.000 -0.025 0.000 1.281 237 A HN 2.047 nan 8.150 nan 0.000 0.402 241 R N 0.034 120.555 120.500 0.035 0.000 3.336 241 R HA -0.230 4.116 4.340 0.011 0.000 0.260 241 R C 0.667 176.995 176.300 0.048 0.000 1.032 241 R CA 0.785 56.907 56.100 0.038 0.000 0.693 241 R CB -2.078 28.245 30.300 0.038 0.000 1.134 241 R HN 1.027 nan 8.270 nan 0.000 0.433 242 G N -0.821 108.005 108.800 0.042 0.000 2.175 242 G HA2 -0.399 3.568 3.960 0.011 0.000 0.265 242 G HA3 -0.399 3.568 3.960 0.011 0.000 0.265 242 G C 0.189 175.126 174.900 0.062 0.000 0.979 242 G CA 0.497 45.625 45.100 0.046 0.000 0.663 242 G HN 0.473 nan 8.290 nan 0.000 0.533 243 S N -0.294 115.450 115.700 0.073 0.000 2.537 243 S HA 0.560 5.037 4.470 0.011 0.000 0.286 243 S C 0.456 175.108 174.600 0.086 0.000 1.299 243 S CA 0.406 58.666 58.200 0.100 0.000 1.067 243 S CB 1.487 64.749 63.200 0.104 0.000 0.864 243 S HN 0.774 nan 8.310 nan 0.000 0.494 244 R N 0.713 121.275 120.500 0.104 0.000 2.629 244 R HA 0.667 5.014 4.340 0.011 0.000 0.266 244 R C -0.506 175.843 176.300 0.081 0.000 1.051 244 R CA 0.026 56.167 56.100 0.069 0.000 0.895 244 R CB 1.439 31.756 30.300 0.027 0.000 1.246 244 R HN 0.842 nan 8.270 nan 0.000 0.459 245 G N 1.847 110.666 108.800 0.031 0.000 2.495 245 G HA2 0.613 4.580 3.960 0.011 0.000 0.294 245 G HA3 0.613 4.580 3.960 0.011 0.000 0.294 245 G C -1.843 172.958 174.900 -0.166 0.000 1.397 245 G CA -0.316 44.719 45.100 -0.108 0.000 0.790 245 G HN 0.674 nan 8.290 nan 0.000 0.486 246 I N -0.196 120.181 120.570 -0.322 0.000 2.828 246 I HA 0.623 4.800 4.170 0.011 0.000 0.295 246 I C -1.431 174.544 176.117 -0.238 0.000 1.459 246 I CA -1.276 59.905 61.300 -0.199 0.000 1.015 246 I CB 2.166 40.102 38.000 -0.106 0.000 1.345 246 I HN 0.789 nan 8.210 nan 0.000 0.449 247 I N 4.210 124.708 120.570 -0.121 0.000 2.689 247 I HA 1.021 5.198 4.170 0.011 0.000 0.299 247 I C -0.942 175.177 176.117 0.003 0.000 1.059 247 I CA -0.432 60.828 61.300 -0.067 0.000 1.055 247 I CB 1.971 39.962 38.000 -0.016 0.000 1.243 247 I HN 0.698 nan 8.210 nan 0.000 0.425 248 A N 3.675 126.519 122.820 0.040 0.000 2.599 248 A HA 0.867 5.193 4.320 0.011 0.000 0.294 248 A C -1.490 176.175 177.584 0.135 0.000 1.055 248 A CA -0.374 51.716 52.037 0.087 0.000 0.683 248 A CB 1.409 20.461 19.000 0.087 0.000 1.278 248 A HN 1.407 nan 8.150 nan 0.000 0.412 249 A N 1.211 124.144 122.820 0.189 0.000 2.318 249 A HA 0.831 5.158 4.320 0.011 0.000 0.317 249 A C -0.446 177.351 177.584 0.355 0.000 1.159 249 A CA -0.207 51.972 52.037 0.237 0.000 0.799 249 A CB 0.294 19.431 19.000 0.227 0.000 1.194 249 A HN 2.210 nan 8.150 nan 0.000 0.479 250 L N 0.209 121.655 121.223 0.373 0.000 2.491 250 L HA 1.082 5.428 4.340 0.011 0.000 0.254 250 L C -0.256 176.846 176.870 0.387 0.000 1.048 250 L CA -0.595 54.508 54.840 0.440 0.000 0.855 250 L CB 2.001 44.294 42.059 0.390 0.000 1.466 250 L HN 1.334 nan 8.230 nan 0.000 0.409 251 G N -0.002 108.902 108.800 0.173 0.000 2.355 251 G HA2 0.480 4.447 3.960 0.011 0.000 0.296 251 G HA3 0.480 4.447 3.960 0.011 0.000 0.296 251 G C -3.448 170.908 174.900 -0.907 0.000 1.507 251 G CA -0.564 44.352 45.100 -0.305 0.000 0.823 251 G HN 0.558 nan 8.290 nan 0.000 0.569 255 G N 2.139 110.910 108.800 -0.048 0.000 2.166 255 G HA2 -0.329 3.638 3.960 0.011 0.000 0.260 255 G HA3 -0.329 3.638 3.960 0.011 0.000 0.260 255 G C 0.234 175.140 174.900 0.009 0.000 0.986 255 G CA 1.135 46.282 45.100 0.078 0.000 0.683 255 G HN 0.497 nan 8.290 nan 0.000 0.527 256 K N -0.287 120.023 120.400 -0.150 0.000 2.422 256 K HA 0.708 5.035 4.320 0.011 0.000 0.251 256 K C -3.209 173.175 176.600 -0.360 0.000 0.933 256 K CA -2.468 53.597 56.287 -0.370 0.000 0.798 256 K CB 3.433 35.781 32.500 -0.254 0.000 1.238 256 K HN 0.038 nan 8.250 nan 0.000 0.428 257 P HA 0.022 nan 4.420 nan 0.000 0.279 257 P C -0.208 177.054 177.300 -0.064 0.000 1.239 257 P CA -0.367 62.620 63.100 -0.188 0.000 0.789 257 P CB 1.360 32.922 31.700 -0.230 0.000 0.933 258 S N 1.694 117.456 115.700 0.103 0.000 2.817 258 S HA 0.281 4.758 4.470 0.011 0.000 0.262 258 S C 0.497 175.159 174.600 0.103 0.000 1.051 258 S CA -0.501 57.758 58.200 0.099 0.000 1.185 258 S CB 0.356 63.641 63.200 0.142 0.000 1.152 258 S HN 0.432 nan 8.310 nan 0.000 0.653 259 R N -0.073 120.537 120.500 0.182 0.000 2.739 259 R HA 0.636 4.982 4.340 0.011 0.000 0.271 259 R C -1.770 174.611 176.300 0.136 0.000 1.010 259 R CA -0.672 55.481 56.100 0.089 0.000 0.897 259 R CB 1.580 31.851 30.300 -0.048 0.000 1.236 259 R HN 0.158 nan 8.270 nan 0.000 0.466 260 I N 1.363 121.971 120.570 0.063 0.000 2.474 260 I HA 0.445 4.621 4.170 0.011 0.000 0.294 260 I C -0.778 175.360 176.117 0.035 0.000 1.005 260 I CA -1.025 60.315 61.300 0.067 0.000 1.113 260 I CB 2.301 40.323 38.000 0.037 0.000 1.289 260 I HN 0.156 nan 8.210 nan 0.000 0.436 261 V N 6.774 126.723 119.914 0.058 0.000 2.588 261 V HA 0.518 4.645 4.120 0.011 0.000 0.304 261 V C -0.624 175.463 176.094 -0.010 0.000 1.042 261 V CA -0.610 61.708 62.300 0.029 0.000 0.877 261 V CB 2.421 34.331 31.823 0.145 0.000 0.996 261 V HN 0.373 nan 8.190 nan 0.000 0.425 262 V N 6.208 126.079 119.914 -0.072 0.000 2.577 262 V HA 0.601 4.728 4.120 0.011 0.000 0.303 262 V C -0.676 175.338 176.094 -0.133 0.000 1.042 262 V CA -0.387 61.834 62.300 -0.132 0.000 0.872 262 V CB 2.002 33.772 31.823 -0.088 0.000 0.998 262 V HN 0.709 nan 8.190 nan 0.000 0.423 263 I N 4.922 125.322 120.570 -0.284 0.000 2.499 263 I HA 0.586 4.763 4.170 0.011 0.000 0.288 263 I C -1.476 174.344 176.117 -0.495 0.000 1.048 263 I CA -0.523 60.646 61.300 -0.218 0.000 1.062 263 I CB 2.168 40.120 38.000 -0.079 0.000 1.238 263 I HN 0.478 nan 8.210 nan 0.000 0.426 264 Y N 2.907 123.025 120.300 -0.303 0.000 2.553 264 Y HA 0.700 5.257 4.550 0.011 0.000 0.347 264 Y C 0.105 175.688 175.900 -0.528 0.000 1.019 264 Y CA -0.798 57.034 58.100 -0.447 0.000 1.032 264 Y CB 2.557 40.585 38.460 -0.719 0.000 1.284 264 Y HN 0.406 nan 8.280 nan 0.000 0.466 265 T N 0.641 115.179 114.554 -0.025 0.000 2.932 265 T HA 0.650 5.007 4.350 0.011 0.000 0.318 265 T C -1.558 173.283 174.700 0.235 0.000 1.265 265 T CA -0.369 61.795 62.100 0.108 0.000 1.036 265 T CB 1.630 70.536 68.868 0.062 0.000 1.209 265 T HN 0.729 nan 8.240 nan 0.000 0.484 266 T N 0.872 115.601 114.554 0.292 0.000 2.942 266 T HA 0.591 4.948 4.350 0.011 0.000 0.327 266 T C 0.677 175.469 174.700 0.154 0.000 1.360 266 T CA 0.991 63.219 62.100 0.214 0.000 1.055 266 T CB 0.803 69.816 68.868 0.242 0.000 1.261 266 T HN 1.769 nan 8.240 nan 0.000 0.485 267 G N 1.937 110.797 108.800 0.100 0.000 2.232 267 G HA2 -0.180 3.786 3.960 0.011 0.000 0.226 267 G HA3 -0.180 3.786 3.960 0.011 0.000 0.226 267 G C 0.431 175.367 174.900 0.060 0.000 0.996 267 G CA 0.487 45.631 45.100 0.072 0.000 0.626 267 G HN 1.183 nan 8.290 nan 0.000 0.509 268 S N -0.119 115.619 115.700 0.063 0.000 2.592 268 S HA 0.508 4.985 4.470 0.011 0.000 0.271 268 S C 1.214 175.835 174.600 0.035 0.000 1.326 268 S CA 0.642 58.870 58.200 0.046 0.000 1.024 268 S CB 1.079 64.305 63.200 0.043 0.000 0.921 268 S HN 0.417 nan 8.310 nan 0.000 0.527 269 Q N 1.635 121.451 119.800 0.027 0.000 2.282 269 Q HA 0.339 4.686 4.340 0.011 0.000 0.206 269 Q C 0.422 176.432 176.000 0.016 0.000 0.878 269 Q CA -0.267 55.548 55.803 0.021 0.000 0.944 269 Q CB 0.543 29.292 28.738 0.018 0.000 1.100 269 Q HN 0.729 nan 8.270 nan 0.000 0.509 270 A N 1.552 124.382 122.820 0.016 0.000 2.425 270 A HA 0.276 4.603 4.320 0.011 0.000 0.242 270 A C 0.687 178.275 177.584 0.007 0.000 1.077 270 A CA -0.226 51.816 52.037 0.010 0.000 0.781 270 A CB 0.164 19.169 19.000 0.007 0.000 1.020 270 A HN 0.305 nan 8.150 nan 0.000 0.494 271 T N 0.026 114.581 114.554 0.003 0.000 2.856 271 T HA 0.201 4.558 4.350 0.011 0.000 0.306 271 T C 1.120 175.818 174.700 -0.003 0.000 1.062 271 T CA 0.495 62.595 62.100 0.000 0.000 1.083 271 T CB 0.249 69.115 68.868 -0.003 0.000 0.984 271 T HN 0.654 nan 8.240 nan 0.000 0.542 272 M N 1.063 120.660 119.600 -0.005 0.000 2.106 272 M HA -0.116 4.371 4.480 0.011 0.000 0.259 272 M C 1.528 177.820 176.300 -0.014 0.000 1.068 272 M CA 1.862 57.156 55.300 -0.010 0.000 1.100 272 M CB -1.184 31.408 32.600 -0.014 0.000 1.351 272 M HN 0.744 nan 8.290 nan 0.000 0.404 273 D N 0.014 120.406 120.400 -0.013 0.000 2.117 273 D HA -0.165 4.482 4.640 0.011 0.000 0.197 273 D C 1.931 178.220 176.300 -0.018 0.000 0.987 273 D CA 1.726 55.716 54.000 -0.016 0.000 0.829 273 D CB -0.307 40.484 40.800 -0.014 0.000 0.961 273 D HN 0.602 nan 8.370 nan 0.000 0.460 274 E N 0.370 120.561 120.200 -0.015 0.000 2.106 274 E HA -0.097 4.260 4.350 0.011 0.000 0.192 274 E C 2.251 178.839 176.600 -0.020 0.000 0.984 274 E CA 0.502 56.892 56.400 -0.017 0.000 0.806 274 E CB 0.031 29.724 29.700 -0.011 0.000 0.750 274 E HN 0.186 nan 8.360 nan 0.000 0.458 275 R N 0.703 121.193 120.500 -0.016 0.000 2.075 275 R HA -0.075 4.272 4.340 0.011 0.000 0.232 275 R C 2.101 178.385 176.300 -0.028 0.000 1.126 275 R CA 1.171 57.261 56.100 -0.017 0.000 0.963 275 R CB -0.109 30.187 30.300 -0.006 0.000 0.858 275 R HN 0.115 nan 8.270 nan 0.000 0.435 276 N N 0.643 119.326 118.700 -0.027 0.000 2.069 276 N HA -0.155 4.592 4.740 0.011 0.000 0.191 276 N C 1.675 177.161 175.510 -0.040 0.000 1.031 276 N CA 1.299 54.328 53.050 -0.033 0.000 0.852 276 N CB -0.213 38.255 38.487 -0.031 0.000 1.018 276 N HN 0.212 nan 8.380 nan 0.000 0.423 277 R N 0.537 121.014 120.500 -0.037 0.000 2.081 277 R HA -0.049 4.298 4.340 0.011 0.000 0.235 277 R C 1.944 178.213 176.300 -0.051 0.000 1.131 277 R CA 0.922 56.997 56.100 -0.042 0.000 0.960 277 R CB -0.183 30.095 30.300 -0.037 0.000 0.856 277 R HN 0.318 nan 8.270 nan 0.000 0.436 278 Q N 0.604 120.372 119.800 -0.052 0.000 2.124 278 Q HA -0.095 4.252 4.340 0.011 0.000 0.202 278 Q C 2.189 178.139 176.000 -0.084 0.000 0.977 278 Q CA 1.322 57.084 55.803 -0.068 0.000 0.850 278 Q CB -0.173 28.526 28.738 -0.065 0.000 0.901 278 Q HN 0.434 nan 8.270 nan 0.000 0.429 279 I N 0.345 120.871 120.570 -0.072 0.000 2.252 279 I HA -0.229 3.948 4.170 0.011 0.000 0.245 279 I C 2.288 178.364 176.117 -0.068 0.000 1.102 279 I CA 0.926 62.181 61.300 -0.076 0.000 1.385 279 I CB -0.365 37.597 38.000 -0.063 0.000 1.064 279 I HN 0.055 nan 8.210 nan 0.000 0.414 280 A N 0.386 123.170 122.820 -0.060 0.000 1.902 280 A HA -0.193 4.133 4.320 0.011 0.000 0.217 280 A C 2.223 179.767 177.584 -0.066 0.000 1.181 280 A CA 1.490 53.492 52.037 -0.059 0.000 0.623 280 A CB -0.406 18.561 19.000 -0.055 0.000 0.818 280 A HN 0.324 nan 8.150 nan 0.000 0.443 281 E N -0.069 120.089 120.200 -0.071 0.000 2.106 281 E HA -0.117 4.240 4.350 0.011 0.000 0.192 281 E C 1.960 178.508 176.600 -0.086 0.000 0.984 281 E CA 0.891 57.246 56.400 -0.074 0.000 0.806 281 E CB -0.382 29.274 29.700 -0.072 0.000 0.750 281 E HN 0.744 nan 8.360 nan 0.000 0.458 282 I N 0.701 121.203 120.570 -0.112 0.000 2.226 282 I HA -0.190 3.986 4.170 0.011 0.000 0.245 282 I C 2.489 178.551 176.117 -0.091 0.000 1.100 282 I CA 1.286 62.489 61.300 -0.162 0.000 1.374 282 I CB -0.553 37.301 38.000 -0.243 0.000 1.057 282 I HN 0.110 nan 8.210 nan 0.000 0.413 283 G N 0.552 109.320 108.800 -0.052 0.000 2.446 283 G HA2 -0.268 3.698 3.960 0.011 0.000 0.217 283 G HA3 -0.268 3.698 3.960 0.011 0.000 0.217 283 G C 1.876 176.762 174.900 -0.023 0.000 1.168 283 G CA 0.856 45.952 45.100 -0.007 0.000 0.771 283 G HN 0.492 nan 8.290 nan 0.000 0.551 284 A N 0.495 123.281 122.820 -0.058 0.000 1.908 284 A HA -0.069 4.257 4.320 0.011 0.000 0.218 284 A C 2.652 180.207 177.584 -0.049 0.000 1.181 284 A CA 2.491 54.480 52.037 -0.079 0.000 0.627 284 A CB -0.807 18.144 19.000 -0.082 0.000 0.818 284 A HN 0.460 nan 8.150 nan 0.000 0.445 285 S N -0.255 115.437 115.700 -0.012 0.000 2.368 285 S HA -0.114 4.363 4.470 0.011 0.000 0.224 285 S C 1.973 176.669 174.600 0.159 0.000 1.029 285 S CA 1.489 59.727 58.200 0.064 0.000 0.988 285 S CB -0.613 62.618 63.200 0.052 0.000 0.838 285 S HN 0.780 nan 8.310 nan 0.000 0.462 286 L N 0.329 121.641 121.223 0.150 0.000 2.201 286 L HA 0.130 4.477 4.340 0.011 0.000 0.212 286 L C 1.977 179.074 176.870 0.378 0.000 1.105 286 L CA 1.441 56.446 54.840 0.276 0.000 0.775 286 L CB -0.801 41.443 42.059 0.307 0.000 0.913 286 L HN 0.234 nan 8.230 nan 0.000 0.440 287 I N 0.370 121.064 120.570 0.207 0.000 2.286 287 I HA -0.167 4.010 4.170 0.011 0.000 0.245 287 I C 2.595 178.742 176.117 0.049 0.000 1.104 287 I CA 1.301 62.645 61.300 0.074 0.000 1.397 287 I CB -0.872 36.954 38.000 -0.290 0.000 1.072 287 I HN 0.511 nan 8.210 nan 0.000 0.417 288 K N 0.493 120.864 120.400 -0.048 0.000 2.063 288 K HA -0.191 4.136 4.320 0.011 0.000 0.208 288 K C 1.515 177.989 176.600 -0.210 0.000 1.048 288 K CA 1.377 57.547 56.287 -0.195 0.000 0.928 288 K CB -0.036 32.255 32.500 -0.348 0.000 0.713 288 K HN 0.406 nan 8.250 nan 0.000 0.442 289 H N -0.918 118.214 119.070 0.104 0.000 2.519 289 H HA -0.024 4.537 4.556 0.009 0.000 0.289 289 H C 0.376 175.862 175.328 0.263 0.000 1.040 289 H CA -0.326 55.789 56.048 0.113 0.000 1.165 289 H CB -0.210 29.537 29.762 -0.024 0.000 1.462 289 H HN 0.324 nan 8.280 nan 0.000 0.555 290 W N 0.000 121.416 121.300 0.193 0.000 2.388 290 W HA 0.000 4.668 4.660 0.013 0.000 0.303 290 W CA 0.000 57.481 57.345 0.227 0.000 1.226 290 W CB 0.000 29.659 29.460 0.332 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535