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 1btl_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA 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 0.000 175.285 175.328 -0.071 0.000 0.993 26 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 26 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 27 P HA -0.107 nan 4.420 nan 0.000 0.219 27 P C 1.146 178.457 177.300 0.019 0.000 1.146 27 P CA 0.956 64.034 63.100 -0.036 0.000 0.808 27 P CB 0.465 32.112 31.700 -0.088 0.000 0.779 28 E N -0.903 119.353 120.200 0.092 0.000 2.204 28 E HA -0.090 4.254 4.350 -0.009 0.000 0.194 28 E C 1.749 178.310 176.600 -0.065 0.000 0.989 28 E CA 1.227 57.595 56.400 -0.053 0.000 0.824 28 E CB -0.970 28.541 29.700 -0.315 0.000 0.756 28 E HN 0.299 nan 8.360 nan 0.000 0.477 29 T N 1.639 116.167 114.554 -0.042 0.000 2.904 29 T HA -0.019 4.326 4.350 -0.009 0.000 0.267 29 T C 2.048 176.645 174.700 -0.172 0.000 1.059 29 T CA 0.484 62.541 62.100 -0.073 0.000 1.137 29 T CB -0.056 68.802 68.868 -0.017 0.000 0.879 29 T HN 0.112 nan 8.240 nan 0.000 0.467 30 L N 0.727 121.889 121.223 -0.103 0.000 2.201 30 L HA -0.045 4.290 4.340 -0.009 0.000 0.212 30 L C 2.580 179.364 176.870 -0.143 0.000 1.105 30 L CA 0.612 55.376 54.840 -0.126 0.000 0.775 30 L CB -0.721 41.360 42.059 0.036 0.000 0.913 30 L HN 0.151 nan 8.230 nan 0.000 0.440 31 V N 0.314 120.178 119.914 -0.083 0.000 2.287 31 V HA -0.300 3.815 4.120 -0.009 0.000 0.248 31 V C 2.621 178.647 176.094 -0.114 0.000 1.053 31 V CA 1.981 64.239 62.300 -0.069 0.000 1.027 31 V CB -0.451 31.351 31.823 -0.035 0.000 0.646 31 V HN 0.375 nan 8.190 nan 0.000 0.447 32 K N 0.334 120.655 120.400 -0.133 0.000 2.097 32 K HA -0.105 4.209 4.320 -0.009 0.000 0.206 32 K C 1.823 178.284 176.600 -0.231 0.000 1.049 32 K CA 1.576 57.773 56.287 -0.150 0.000 0.933 32 K CB -0.683 31.740 32.500 -0.129 0.000 0.717 32 K HN 0.298 nan 8.250 nan 0.000 0.442 33 V N 1.578 121.274 119.914 -0.364 0.000 2.407 33 V HA -0.198 3.916 4.120 -0.009 0.000 0.248 33 V C 2.517 178.307 176.094 -0.507 0.000 1.055 33 V CA 1.835 63.830 62.300 -0.508 0.000 1.049 33 V CB -0.513 30.843 31.823 -0.778 0.000 0.662 33 V HN 0.382 nan 8.190 nan 0.000 0.455 34 K N 0.417 120.553 120.400 -0.440 0.000 2.057 34 K HA -0.242 4.073 4.320 -0.009 0.000 0.206 34 K C 1.926 178.461 176.600 -0.107 0.000 1.050 34 K CA 2.122 58.274 56.287 -0.225 0.000 0.935 34 K CB -0.392 32.069 32.500 -0.065 0.000 0.715 34 K HN 0.537 nan 8.250 nan 0.000 0.439 35 D N 0.084 120.420 120.400 -0.106 0.000 2.144 35 D HA -0.110 4.524 4.640 -0.009 0.000 0.199 35 D C 1.665 177.927 176.300 -0.065 0.000 0.984 35 D CA 1.496 55.457 54.000 -0.065 0.000 0.834 35 D CB 0.026 40.789 40.800 -0.062 0.000 0.955 35 D HN 0.289 nan 8.370 nan 0.000 0.465 36 A N 0.470 123.232 122.820 -0.097 0.000 1.933 36 A HA -0.192 4.123 4.320 -0.009 0.000 0.218 36 A C 2.085 179.647 177.584 -0.036 0.000 1.175 36 A CA 1.519 53.514 52.037 -0.071 0.000 0.628 36 A CB -0.601 18.340 19.000 -0.099 0.000 0.814 36 A HN 0.325 nan 8.150 nan 0.000 0.444 37 E N -0.063 120.117 120.200 -0.032 0.000 2.085 37 E HA -0.207 4.137 4.350 -0.009 0.000 0.194 37 E C 1.395 178.015 176.600 0.033 0.000 0.994 37 E CA 1.263 57.682 56.400 0.032 0.000 0.801 37 E CB -0.279 29.473 29.700 0.086 0.000 0.743 37 E HN 0.556 nan 8.360 nan 0.000 0.453 38 D N 0.756 121.166 120.400 0.017 0.000 2.097 38 D HA -0.145 4.490 4.640 -0.009 0.000 0.195 38 D C 2.099 178.406 176.300 0.012 0.000 0.989 38 D CA 0.962 54.972 54.000 0.018 0.000 0.827 38 D CB -0.183 40.622 40.800 0.009 0.000 0.966 38 D HN 0.152 nan 8.370 nan 0.000 0.456 39 Q N -0.070 119.731 119.800 0.001 0.000 2.119 39 Q HA -0.035 4.300 4.340 -0.009 0.000 0.201 39 Q C 2.447 178.452 176.000 0.008 0.000 0.972 39 Q CA 0.660 56.463 55.803 0.000 0.000 0.847 39 Q CB -0.023 28.709 28.738 -0.010 0.000 0.903 39 Q HN 0.378 nan 8.270 nan 0.000 0.433 40 L N -0.830 120.401 121.223 0.013 0.000 2.446 40 L HA 0.134 4.468 4.340 -0.009 0.000 0.219 40 L C 1.015 177.904 176.870 0.033 0.000 1.116 40 L CA 0.382 55.236 54.840 0.023 0.000 0.844 40 L CB -0.184 41.892 42.059 0.028 0.000 0.970 40 L HN 0.305 nan 8.230 nan 0.000 0.457 41 G N 1.081 109.903 108.800 0.035 0.000 2.295 41 G HA2 -0.106 3.849 3.960 -0.009 0.000 0.287 41 G HA3 -0.106 3.849 3.960 -0.009 0.000 0.287 41 G C 0.057 174.989 174.900 0.053 0.000 1.055 41 G CA 0.368 45.492 45.100 0.040 0.000 0.922 41 G HN 0.633 nan 8.290 nan 0.000 0.503 42 A N -1.052 121.811 122.820 0.071 0.000 2.586 42 A HA 0.847 5.162 4.320 -0.009 0.000 0.290 42 A C 0.021 177.689 177.584 0.139 0.000 1.086 42 A CA -0.664 51.431 52.037 0.096 0.000 0.665 42 A CB 0.875 19.934 19.000 0.098 0.000 1.279 42 A HN 0.592 nan 8.150 nan 0.000 0.423 43 R N -0.135 120.477 120.500 0.187 0.000 2.543 43 R HA 0.497 4.832 4.340 -0.009 0.000 0.277 43 R C -0.972 175.549 176.300 0.368 0.000 1.074 43 R CA -0.146 56.127 56.100 0.289 0.000 1.076 43 R CB 0.855 31.337 30.300 0.302 0.000 0.993 43 R HN 0.383 nan 8.270 nan 0.000 0.459 44 V N 1.496 121.625 119.914 0.359 0.000 2.588 44 V HA 0.505 4.620 4.120 -0.009 0.000 0.304 44 V C 0.253 176.519 176.094 0.288 0.000 1.042 44 V CA -0.793 61.631 62.300 0.206 0.000 0.877 44 V CB 2.118 33.982 31.823 0.068 0.000 0.996 44 V HN 0.958 nan 8.190 nan 0.000 0.425 45 G N 2.715 111.459 108.800 -0.092 0.000 2.415 45 G HA2 0.636 4.591 3.960 -0.009 0.000 0.327 45 G HA3 0.636 4.591 3.960 -0.009 0.000 0.327 45 G C -1.860 173.097 174.900 0.095 0.000 1.182 45 G CA -0.432 44.682 45.100 0.024 0.000 0.924 45 G HN 0.642 nan 8.290 nan 0.000 0.470 46 Y N 1.828 122.187 120.300 0.098 0.000 2.504 46 Y HA 0.735 5.277 4.550 -0.013 0.000 0.344 46 Y C -1.360 174.587 175.900 0.079 0.000 1.023 46 Y CA -1.308 56.821 58.100 0.048 0.000 1.020 46 Y CB 2.062 40.544 38.460 0.037 0.000 1.282 46 Y HN 0.630 nan 8.280 nan 0.000 0.454 47 I N 4.484 124.647 120.570 -0.678 0.000 2.827 47 I HA 0.409 4.573 4.170 -0.009 0.000 0.298 47 I C -1.846 173.887 176.117 -0.640 0.000 1.235 47 I CA -0.482 60.499 61.300 -0.532 0.000 1.021 47 I CB 2.108 39.998 38.000 -0.183 0.000 1.259 47 I HN 0.798 nan 8.210 nan 0.000 0.427 48 E N 6.841 126.793 120.200 -0.413 0.000 2.191 48 E HA 0.510 4.855 4.350 -0.009 0.000 0.263 48 E C -2.012 174.507 176.600 -0.136 0.000 0.881 48 E CA -0.705 55.553 56.400 -0.236 0.000 0.757 48 E CB 1.997 31.620 29.700 -0.127 0.000 1.147 48 E HN 0.552 nan 8.360 nan 0.000 0.414 49 L N 4.018 125.180 121.223 -0.102 0.000 2.365 49 L HA 0.390 4.725 4.340 -0.009 0.000 0.273 49 L C -0.849 175.982 176.870 -0.065 0.000 1.000 49 L CA -0.564 54.233 54.840 -0.072 0.000 0.819 49 L CB 1.863 43.891 42.059 -0.052 0.000 1.284 49 L HN 0.531 nan 8.230 nan 0.000 0.418 50 D N 2.394 122.755 120.400 -0.065 0.000 2.383 50 D HA 0.073 4.707 4.640 -0.009 0.000 0.252 50 D C 0.824 177.104 176.300 -0.035 0.000 1.166 50 D CA -0.012 53.952 54.000 -0.061 0.000 0.879 50 D CB 1.130 41.893 40.800 -0.061 0.000 1.164 50 D HN 0.527 nan 8.370 nan 0.000 0.462 51 L N 4.804 126.015 121.223 -0.020 0.000 2.109 51 L HA -0.033 4.301 4.340 -0.009 0.000 0.207 51 L C 1.682 178.542 176.870 -0.018 0.000 1.086 51 L CA 1.519 56.353 54.840 -0.010 0.000 0.760 51 L CB -0.733 41.328 42.059 0.002 0.000 0.910 51 L HN 0.644 nan 8.230 nan 0.000 0.437 52 N N -1.115 117.571 118.700 -0.023 0.000 2.062 52 N HA -0.189 4.545 4.740 -0.009 0.000 0.191 52 N C 1.752 177.247 175.510 -0.024 0.000 1.042 52 N CA 1.749 54.784 53.050 -0.024 0.000 0.845 52 N CB 0.052 38.524 38.487 -0.026 0.000 1.024 52 N HN 0.526 nan 8.380 nan 0.000 0.424 53 S N -1.279 114.405 115.700 -0.027 0.000 2.503 53 S HA 0.235 4.700 4.470 -0.009 0.000 0.217 53 S C 1.406 175.990 174.600 -0.027 0.000 0.999 53 S CA 0.813 58.997 58.200 -0.027 0.000 0.914 53 S CB 0.382 63.565 63.200 -0.028 0.000 0.782 53 S HN 0.571 nan 8.310 nan 0.000 0.520 54 G N 1.437 110.220 108.800 -0.028 0.000 2.159 54 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.256 54 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.256 54 G C -0.051 174.830 174.900 -0.031 0.000 0.977 54 G CA 0.356 45.439 45.100 -0.028 0.000 0.652 54 G HN 0.767 nan 8.290 nan 0.000 0.531 55 K N 0.448 120.827 120.400 -0.035 0.000 2.326 55 K HA 0.495 4.810 4.320 -0.009 0.000 0.275 55 K C 0.481 177.056 176.600 -0.041 0.000 1.018 55 K CA -0.629 55.636 56.287 -0.036 0.000 0.962 55 K CB 0.174 32.652 32.500 -0.038 0.000 0.953 55 K HN 0.225 nan 8.250 nan 0.000 0.475 56 I N 6.740 127.289 120.570 -0.036 0.000 2.337 56 I HA -0.021 4.144 4.170 -0.009 0.000 0.291 56 I C 1.063 177.159 176.117 -0.036 0.000 1.046 56 I CA -0.194 61.084 61.300 -0.038 0.000 1.324 56 I CB 0.807 38.792 38.000 -0.025 0.000 1.409 56 I HN 0.669 nan 8.210 nan 0.000 0.494 57 L N 4.574 125.768 121.223 -0.048 0.000 2.202 57 L HA 0.170 4.504 4.340 -0.009 0.000 0.205 57 L C 0.510 177.375 176.870 -0.007 0.000 1.083 57 L CA 0.829 55.643 54.840 -0.042 0.000 0.790 57 L CB -0.072 41.942 42.059 -0.075 0.000 0.942 57 L HN 0.559 nan 8.230 nan 0.000 0.452 58 E N -0.626 119.581 120.200 0.011 0.000 2.363 58 E HA 0.420 4.765 4.350 -0.009 0.000 0.281 58 E C -1.287 175.371 176.600 0.095 0.000 0.953 58 E CA -0.384 56.068 56.400 0.087 0.000 0.778 58 E CB 1.980 31.784 29.700 0.173 0.000 1.220 58 E HN 0.066 nan 8.360 nan 0.000 0.431 59 S N 1.733 117.533 115.700 0.166 0.000 2.596 59 S HA 0.827 5.292 4.470 -0.009 0.000 0.270 59 S C -1.495 173.313 174.600 0.346 0.000 1.155 59 S CA -0.847 57.469 58.200 0.195 0.000 0.827 59 S CB 1.118 64.371 63.200 0.088 0.000 1.130 59 S HN 0.405 nan 8.310 nan 0.000 0.467 60 F N 1.579 121.638 119.950 0.182 0.000 2.607 60 F HA 0.567 5.087 4.527 -0.013 0.000 0.322 60 F C 0.188 176.086 175.800 0.164 0.000 1.176 60 F CA -0.467 57.630 58.000 0.162 0.000 0.977 60 F CB 1.565 40.674 39.000 0.181 0.000 1.242 60 F HN 0.903 nan 8.300 nan 0.000 0.465 61 R N 3.799 124.255 120.500 -0.073 0.000 3.322 61 R HA -0.161 4.174 4.340 -0.009 0.000 0.253 61 R C -2.154 174.253 176.300 0.178 0.000 0.987 61 R CA 0.647 56.787 56.100 0.066 0.000 0.666 61 R CB -1.336 29.101 30.300 0.229 0.000 1.072 61 R HN 0.491 nan 8.270 nan 0.000 0.447 62 P HA -0.156 nan 4.420 nan 0.000 0.223 62 P C 0.191 177.561 177.300 0.118 0.000 1.151 62 P CA 1.263 64.435 63.100 0.121 0.000 0.787 62 P CB 0.271 32.014 31.700 0.071 0.000 0.788 63 E N -0.283 119.969 120.200 0.088 0.000 2.585 63 E HA 0.159 4.504 4.350 -0.009 0.000 0.206 63 E C 0.001 176.631 176.600 0.050 0.000 1.007 63 E CA -0.174 56.264 56.400 0.063 0.000 1.028 63 E CB 0.357 30.074 29.700 0.028 0.000 1.087 63 E HN 0.435 nan 8.360 nan 0.000 0.455 64 E N 1.021 121.272 120.200 0.085 0.000 2.222 64 E HA 0.360 4.705 4.350 -0.009 0.000 0.272 64 E C -0.180 176.386 176.600 -0.057 0.000 0.982 64 E CA -0.669 55.715 56.400 -0.027 0.000 0.842 64 E CB 1.672 31.322 29.700 -0.084 0.000 1.144 64 E HN -0.022 nan 8.360 nan 0.000 0.397 65 R N 1.383 121.764 120.500 -0.200 0.000 2.410 65 R HA 0.439 4.773 4.340 -0.009 0.000 0.288 65 R C -0.853 175.182 176.300 -0.441 0.000 1.051 65 R CA -0.119 55.874 56.100 -0.178 0.000 1.021 65 R CB 0.589 30.811 30.300 -0.130 0.000 1.032 65 R HN 0.323 nan 8.270 nan 0.000 0.481 66 F N 2.203 122.069 119.950 -0.141 0.000 2.588 66 F HA 0.355 4.877 4.527 -0.009 0.000 0.310 66 F C -1.942 173.697 175.800 -0.269 0.000 1.082 66 F CA -2.642 55.243 58.000 -0.192 0.000 0.929 66 F CB 1.899 40.738 39.000 -0.267 0.000 1.254 66 F HN 0.356 nan 8.300 nan 0.000 0.455 67 P HA 0.108 nan 4.420 nan 0.000 0.268 67 P C 0.229 177.458 177.300 -0.118 0.000 1.204 67 P CA 0.138 63.207 63.100 -0.052 0.000 0.768 67 P CB 0.805 32.511 31.700 0.011 0.000 0.842 68 M N 1.847 121.405 119.600 -0.070 0.000 2.200 68 M HA -0.086 4.389 4.480 -0.009 0.000 0.265 68 M C 1.188 177.602 176.300 0.191 0.000 1.066 68 M CA 1.262 56.582 55.300 0.033 0.000 1.127 68 M CB -0.506 32.164 32.600 0.117 0.000 1.379 68 M HN 0.383 nan 8.290 nan 0.000 0.420 69 M N -1.330 118.364 119.600 0.157 0.000 7.319 69 M HA -0.340 4.135 4.480 -0.009 0.000 0.097 69 M C 1.022 177.502 176.300 0.300 0.000 0.480 69 M CA 1.159 56.575 55.300 0.192 0.000 1.311 69 M CB -1.357 31.338 32.600 0.160 0.000 0.421 69 M HN 0.023 nan 8.290 nan 0.000 0.169 70 S N -0.047 115.783 115.700 0.217 0.000 2.584 70 S HA -0.076 4.388 4.470 -0.009 0.000 0.240 70 S C 1.542 176.185 174.600 0.072 0.000 0.975 70 S CA 1.373 59.657 58.200 0.142 0.000 0.949 70 S CB -0.849 62.385 63.200 0.057 0.000 0.761 70 S HN 0.775 nan 8.310 nan 0.000 0.536 71 T N 0.076 114.731 114.554 0.167 0.000 3.007 71 T HA -0.091 4.254 4.350 -0.009 0.000 0.270 71 T C 1.521 176.297 174.700 0.127 0.000 1.107 71 T CA 0.663 62.845 62.100 0.136 0.000 1.118 71 T CB -0.789 68.217 68.868 0.229 0.000 0.889 71 T HN 0.576 nan 8.240 nan 0.000 0.506 72 F N 1.942 121.937 119.950 0.075 0.000 2.333 72 F HA 0.238 4.760 4.527 -0.009 0.000 0.300 72 F C 1.864 177.681 175.800 0.027 0.000 1.083 72 F CA 0.309 58.339 58.000 0.049 0.000 1.395 72 F CB -0.522 38.490 39.000 0.020 0.000 1.056 72 F HN 0.033 nan 8.300 nan 0.000 0.529 73 K N 0.788 120.726 120.400 -0.771 0.000 2.280 73 K HA -0.063 4.251 4.320 -0.009 0.000 0.202 73 K C 2.024 178.446 176.600 -0.296 0.000 1.047 73 K CA 1.187 57.042 56.287 -0.722 0.000 0.942 73 K CB -0.288 31.859 32.500 -0.588 0.000 0.739 73 K HN 0.297 nan 8.250 nan 0.000 0.457 74 V N 1.644 121.475 119.914 -0.137 0.000 2.358 74 V HA -0.217 3.898 4.120 -0.009 0.000 0.246 74 V C 2.091 178.199 176.094 0.023 0.000 1.047 74 V CA 1.509 63.798 62.300 -0.019 0.000 1.035 74 V CB -0.369 31.476 31.823 0.036 0.000 0.658 74 V HN 0.289 nan 8.190 nan 0.000 0.452 75 L N -0.778 120.473 121.223 0.047 0.000 2.056 75 L HA -0.155 4.180 4.340 -0.009 0.000 0.207 75 L C 2.480 179.381 176.870 0.053 0.000 1.078 75 L CA 1.156 56.066 54.840 0.117 0.000 0.749 75 L CB -0.665 41.505 42.059 0.185 0.000 0.901 75 L HN 0.345 nan 8.230 nan 0.000 0.433 76 L N -0.109 121.113 121.223 -0.002 0.000 2.012 76 L HA -0.219 4.115 4.340 -0.009 0.000 0.210 76 L C 2.453 179.260 176.870 -0.105 0.000 1.073 76 L CA 1.878 56.684 54.840 -0.057 0.000 0.748 76 L CB -0.627 41.382 42.059 -0.084 0.000 0.891 76 L HN 0.234 nan 8.230 nan 0.000 0.431 77 c N 0.082 118.628 118.600 -0.091 0.000 2.448 77 c HA 0.072 4.637 4.570 -0.009 0.000 0.280 77 c C 2.725 176.830 174.090 0.026 0.000 1.398 77 c CA 0.282 56.585 56.329 -0.043 0.000 1.774 77 c CB -1.877 40.596 42.510 -0.062 0.000 1.888 77 c HN 0.779 nan 8.230 nan 0.000 0.519 78 G N 0.779 109.592 108.800 0.022 0.000 2.421 78 G HA2 -0.088 3.866 3.960 -0.009 0.000 0.216 78 G HA3 -0.088 3.866 3.960 -0.009 0.000 0.216 78 G C 1.884 176.700 174.900 -0.140 0.000 1.171 78 G CA 1.020 46.150 45.100 0.049 0.000 0.775 78 G HN 0.578 nan 8.290 nan 0.000 0.543 79 A N 0.013 122.544 122.820 -0.481 0.000 1.933 79 A HA 0.101 4.416 4.320 -0.009 0.000 0.218 79 A C 2.606 179.955 177.584 -0.392 0.000 1.175 79 A CA 1.771 53.248 52.037 -0.934 0.000 0.628 79 A CB -0.603 17.818 19.000 -0.965 0.000 0.814 79 A HN 0.256 nan 8.150 nan 0.000 0.444 80 V N 0.110 119.902 119.914 -0.205 0.000 2.295 80 V HA -0.261 3.854 4.120 -0.009 0.000 0.246 80 V C 2.551 178.626 176.094 -0.031 0.000 1.049 80 V CA 1.993 64.238 62.300 -0.092 0.000 1.024 80 V CB -0.726 31.065 31.823 -0.053 0.000 0.648 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 L N -0.020 121.209 121.223 0.009 0.000 2.131 81 L HA -0.159 4.175 4.340 -0.009 0.000 0.210 81 L C 2.694 179.583 176.870 0.032 0.000 1.092 81 L CA 1.726 56.595 54.840 0.047 0.000 0.759 81 L CB -0.593 41.515 42.059 0.081 0.000 0.903 81 L HN 0.429 nan 8.230 nan 0.000 0.435 82 S N 0.043 115.754 115.700 0.018 0.000 2.383 82 S HA -0.168 4.296 4.470 -0.009 0.000 0.227 82 S C 2.137 176.762 174.600 0.042 0.000 1.026 82 S CA 1.041 59.279 58.200 0.064 0.000 0.981 82 S CB -0.062 63.231 63.200 0.154 0.000 0.818 82 S HN 0.342 nan 8.310 nan 0.000 0.472 83 R N 0.203 120.705 120.500 0.003 0.000 2.096 83 R HA 0.039 4.373 4.340 -0.009 0.000 0.235 83 R C 2.286 178.597 176.300 0.019 0.000 1.127 83 R CA 1.711 57.817 56.100 0.010 0.000 0.968 83 R CB -0.490 29.803 30.300 -0.012 0.000 0.861 83 R HN 0.477 nan 8.270 nan 0.000 0.440 84 I N 0.945 121.527 120.570 0.020 0.000 2.179 84 I HA -0.268 3.897 4.170 -0.009 0.000 0.242 84 I C 1.568 177.701 176.117 0.026 0.000 1.088 84 I CA 1.255 62.570 61.300 0.025 0.000 1.357 84 I CB -0.294 37.726 38.000 0.033 0.000 1.051 84 I HN 0.088 nan 8.210 nan 0.000 0.409 85 D N 1.153 121.570 120.400 0.029 0.000 2.149 85 D HA -0.158 4.476 4.640 -0.009 0.000 0.198 85 D C 2.019 178.336 176.300 0.029 0.000 0.990 85 D CA 1.531 55.549 54.000 0.029 0.000 0.839 85 D CB -0.136 40.686 40.800 0.037 0.000 0.948 85 D HN 0.358 nan 8.370 nan 0.000 0.460 86 A N -0.529 122.311 122.820 0.034 0.000 2.238 86 A HA 0.395 4.709 4.320 -0.009 0.000 0.208 86 A C 1.773 179.373 177.584 0.027 0.000 1.177 86 A CA 1.075 53.132 52.037 0.033 0.000 0.804 86 A CB -0.298 18.726 19.000 0.041 0.000 0.823 86 A HN 0.257 nan 8.150 nan 0.000 0.482 87 G N -1.030 107.784 108.800 0.024 0.000 2.162 87 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.260 87 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.260 87 G C 0.630 175.543 174.900 0.021 0.000 0.976 87 G CA 0.615 45.728 45.100 0.021 0.000 0.655 87 G HN 0.611 nan 8.290 nan 0.000 0.533 88 Q N -0.644 119.169 119.800 0.022 0.000 2.360 88 Q HA 0.361 4.696 4.340 -0.009 0.000 0.202 88 Q C 0.730 176.741 176.000 0.018 0.000 0.915 88 Q CA 1.047 56.863 55.803 0.021 0.000 0.943 88 Q CB 0.605 29.356 28.738 0.022 0.000 1.064 88 Q HN 0.570 nan 8.270 nan 0.000 0.511 89 E N 0.122 120.333 120.200 0.018 0.000 2.430 89 E HA 0.266 4.610 4.350 -0.009 0.000 0.279 89 E C -1.816 174.796 176.600 0.021 0.000 1.003 89 E CA -0.497 55.913 56.400 0.017 0.000 0.801 89 E CB 1.395 31.102 29.700 0.012 0.000 1.313 89 E HN -0.120 nan 8.360 nan 0.000 0.459 90 Q N 1.612 121.425 119.800 0.022 0.000 2.375 90 Q HA 0.472 4.806 4.340 -0.009 0.000 0.271 90 Q C 0.356 176.375 176.000 0.031 0.000 1.074 90 Q CA -0.456 55.362 55.803 0.025 0.000 0.808 90 Q CB 2.043 30.794 28.738 0.022 0.000 1.327 90 Q HN 0.610 nan 8.270 nan 0.000 0.441 91 L N 0.527 121.775 121.223 0.041 0.000 2.079 91 L HA -0.119 4.216 4.340 -0.009 0.000 0.210 91 L C 1.655 178.551 176.870 0.042 0.000 1.081 91 L CA 1.682 56.557 54.840 0.058 0.000 0.752 91 L CB -0.195 41.906 42.059 0.070 0.000 0.896 91 L HN 0.958 nan 8.230 nan 0.000 0.433 92 G N -0.808 108.010 108.800 0.030 0.000 2.920 92 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.208 92 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.208 92 G C 0.817 175.724 174.900 0.012 0.000 1.159 92 G CA -0.419 44.694 45.100 0.022 0.000 0.784 92 G HN 0.166 nan 8.290 nan 0.000 0.535 93 R N 0.628 121.135 120.500 0.010 0.000 2.537 93 R HA 0.272 4.607 4.340 -0.009 0.000 0.280 93 R C 0.171 176.459 176.300 -0.020 0.000 1.058 93 R CA -0.495 55.607 56.100 0.003 0.000 1.057 93 R CB 0.370 30.675 30.300 0.009 0.000 0.973 93 R HN 0.147 nan 8.270 nan 0.000 0.438 94 R N 4.510 124.987 120.500 -0.039 0.000 2.368 94 R HA 0.319 4.654 4.340 -0.009 0.000 0.302 94 R C -0.749 175.444 176.300 -0.178 0.000 1.002 94 R CA -0.428 55.603 56.100 -0.115 0.000 0.929 94 R CB 0.769 30.988 30.300 -0.134 0.000 1.073 94 R HN 0.562 nan 8.270 nan 0.000 0.464 95 I N 3.831 124.289 120.570 -0.187 0.000 2.378 95 I HA 0.266 4.431 4.170 -0.009 0.000 0.291 95 I C -0.531 175.483 176.117 -0.171 0.000 0.992 95 I CA -0.812 60.421 61.300 -0.112 0.000 1.154 95 I CB 1.705 39.703 38.000 -0.003 0.000 1.315 95 I HN 0.688 nan 8.210 nan 0.000 0.448 96 H N 5.274 124.418 119.070 0.124 0.000 2.479 96 H HA 0.624 5.174 4.556 -0.009 0.000 0.335 96 H C -1.085 174.338 175.328 0.159 0.000 1.142 96 H CA -0.295 55.791 56.048 0.064 0.000 1.234 96 H CB 1.439 31.202 29.762 0.001 0.000 1.503 96 H HN 0.489 nan 8.280 nan 0.000 0.510 97 Y N -1.211 119.157 120.300 0.114 0.000 2.744 97 Y HA 0.680 5.225 4.550 -0.009 0.000 0.330 97 Y C -0.804 175.131 175.900 0.057 0.000 1.263 97 Y CA -1.222 56.918 58.100 0.065 0.000 1.065 97 Y CB 0.804 39.286 38.460 0.037 0.000 1.306 97 Y HN 0.693 nan 8.280 nan 0.000 0.459 98 S N -0.418 115.371 115.700 0.147 0.000 2.732 98 S HA 0.245 4.709 4.470 -0.009 0.000 0.293 98 S C 0.479 175.145 174.600 0.111 0.000 1.159 98 S CA -0.276 57.952 58.200 0.046 0.000 0.847 98 S CB 1.544 64.763 63.200 0.031 0.000 1.169 98 S HN 0.987 nan 8.310 nan 0.000 0.501 99 Q N 1.599 121.434 119.800 0.058 0.000 2.181 99 Q HA -0.168 4.166 4.340 -0.009 0.000 0.205 99 Q C 0.839 176.877 176.000 0.063 0.000 0.980 99 Q CA 1.857 57.699 55.803 0.064 0.000 0.862 99 Q CB -1.341 27.417 28.738 0.032 0.000 0.905 99 Q HN 0.717 nan 8.270 nan 0.000 0.429 100 N N 1.660 120.391 118.700 0.050 0.000 2.348 100 N HA -0.120 4.614 4.740 -0.009 0.000 0.185 100 N C 0.802 176.336 175.510 0.041 0.000 1.019 100 N CA 1.399 54.470 53.050 0.036 0.000 0.880 100 N CB -0.142 38.358 38.487 0.023 0.000 0.965 100 N HN 0.436 nan 8.380 nan 0.000 0.437 101 D N 0.437 120.882 120.400 0.075 0.000 2.348 101 D HA 0.071 4.706 4.640 -0.009 0.000 0.211 101 D C 0.522 176.852 176.300 0.049 0.000 0.998 101 D CA 0.041 54.079 54.000 0.062 0.000 0.873 101 D CB 0.599 41.460 40.800 0.102 0.000 0.925 101 D HN 0.221 nan 8.370 nan 0.000 0.524 102 L N 1.986 123.248 121.223 0.066 0.000 2.410 102 L HA 0.127 4.461 4.340 -0.009 0.000 0.273 102 L C 0.580 177.471 176.870 0.035 0.000 1.144 102 L CA -0.371 54.499 54.840 0.049 0.000 0.863 102 L CB 1.047 43.146 42.059 0.067 0.000 1.140 102 L HN -0.179 nan 8.230 nan 0.000 0.463 103 V N 0.303 120.237 119.914 0.032 0.000 3.204 103 V HA 0.479 4.594 4.120 -0.009 0.000 0.316 103 V C -0.089 176.037 176.094 0.055 0.000 1.160 103 V CA -1.117 61.210 62.300 0.045 0.000 1.044 103 V CB 1.617 33.475 31.823 0.058 0.000 1.136 103 V HN 0.843 nan 8.190 nan 0.000 0.455 104 E N 0.540 120.784 120.200 0.073 0.000 2.481 104 E HA 0.005 4.349 4.350 -0.009 0.000 0.263 104 E C -0.463 176.235 176.600 0.162 0.000 0.992 104 E CA -0.008 56.453 56.400 0.102 0.000 0.938 104 E CB -0.108 29.654 29.700 0.102 0.000 0.933 104 E HN 1.192 nan 8.360 nan 0.000 0.453 105 Y N 1.823 122.138 120.300 0.025 0.000 2.944 105 Y HA -0.254 4.291 4.550 -0.009 0.000 0.136 105 Y C -1.166 174.744 175.900 0.016 0.000 1.830 105 Y CA 0.963 59.076 58.100 0.021 0.000 0.957 105 Y CB -1.276 37.198 38.460 0.023 0.000 1.558 105 Y HN 0.532 nan 8.280 nan 0.000 0.345 106 S N 5.548 121.074 115.700 -0.289 0.000 2.204 106 S HA 0.222 4.687 4.470 -0.009 0.000 0.178 106 S C -1.309 173.135 174.600 -0.261 0.000 1.493 106 S CA -0.153 57.900 58.200 -0.245 0.000 1.266 106 S CB 0.963 64.108 63.200 -0.091 0.000 1.232 106 S HN 0.526 nan 8.310 nan 0.000 0.406 107 P HA -0.040 nan 4.420 nan 0.000 0.218 107 P C 1.194 178.430 177.300 -0.106 0.000 1.149 107 P CA 0.844 63.797 63.100 -0.246 0.000 0.817 107 P CB 0.164 31.685 31.700 -0.299 0.000 0.785 108 V N 0.363 120.225 119.914 -0.088 0.000 2.575 108 V HA -0.093 4.022 4.120 -0.009 0.000 0.242 108 V C 2.774 178.934 176.094 0.110 0.000 1.045 108 V CA 2.262 64.573 62.300 0.018 0.000 1.065 108 V CB -1.786 30.021 31.823 -0.026 0.000 0.717 108 V HN 0.214 nan 8.190 nan 0.000 0.467 109 T N 0.328 114.899 114.554 0.028 0.000 2.951 109 T HA -0.188 4.156 4.350 -0.009 0.000 0.268 109 T C 1.579 176.415 174.700 0.227 0.000 1.073 109 T CA 1.417 63.577 62.100 0.100 0.000 1.134 109 T CB -0.415 68.375 68.868 -0.130 0.000 0.884 109 T HN 0.772 nan 8.240 nan 0.000 0.479 110 E N 1.522 121.789 120.200 0.111 0.000 2.418 110 E HA -0.056 4.288 4.350 -0.009 0.000 0.197 110 E C 1.658 178.305 176.600 0.079 0.000 1.026 110 E CA 0.553 57.016 56.400 0.105 0.000 0.862 110 E CB -0.259 29.463 29.700 0.038 0.000 0.799 110 E HN 0.442 nan 8.360 nan 0.000 0.518 111 K N 0.001 120.448 120.400 0.078 0.000 2.404 111 K HA 0.107 4.421 4.320 -0.009 0.000 0.194 111 K C 0.433 176.931 176.600 -0.170 0.000 1.023 111 K CA 0.184 56.439 56.287 -0.053 0.000 1.094 111 K CB 0.363 32.799 32.500 -0.106 0.000 0.841 111 K HN 0.273 nan 8.250 nan 0.000 0.523 112 H N -0.234 118.872 119.070 0.060 0.000 2.665 112 H HA 0.149 4.700 4.556 -0.009 0.000 0.248 112 H C 1.069 176.358 175.328 -0.064 0.000 1.175 112 H CA -0.083 55.986 56.048 0.035 0.000 0.952 112 H CB 0.568 30.382 29.762 0.087 0.000 1.883 112 H HN 0.041 nan 8.280 nan 0.000 0.623 113 L N 0.194 121.401 121.223 -0.026 0.000 2.127 113 L HA -0.170 4.164 4.340 -0.009 0.000 0.211 113 L C 2.179 178.932 176.870 -0.194 0.000 1.089 113 L CA 1.532 56.240 54.840 -0.220 0.000 0.757 113 L CB -0.297 41.702 42.059 -0.101 0.000 0.899 113 L HN 0.208 nan 8.230 nan 0.000 0.434 114 T N -1.570 112.932 114.554 -0.086 0.000 2.770 114 T HA -0.127 4.218 4.350 -0.009 0.000 0.263 114 T C 1.218 175.907 174.700 -0.017 0.000 1.039 114 T CA 1.288 63.356 62.100 -0.052 0.000 1.142 114 T CB -0.055 68.794 68.868 -0.032 0.000 0.868 114 T HN 0.331 nan 8.240 nan 0.000 0.435 115 D N 0.108 120.517 120.400 0.015 0.000 2.433 115 D HA 0.341 4.976 4.640 -0.009 0.000 0.211 115 D C 1.192 177.530 176.300 0.063 0.000 1.114 115 D CA 0.479 54.520 54.000 0.068 0.000 0.837 115 D CB 0.807 41.651 40.800 0.073 0.000 0.984 115 D HN 0.462 nan 8.370 nan 0.000 0.505 116 G N 1.344 110.134 108.800 -0.017 0.000 2.741 116 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.222 116 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.222 116 G C -0.487 174.425 174.900 0.021 0.000 1.364 116 G CA -0.393 44.673 45.100 -0.057 0.000 0.866 116 G HN 0.119 nan 8.290 nan 0.000 0.555 117 M N 0.290 119.902 119.600 0.021 0.000 2.531 117 M HA 0.510 4.985 4.480 -0.009 0.000 0.286 117 M C 0.602 176.861 176.300 -0.067 0.000 1.232 117 M CA -0.357 54.911 55.300 -0.053 0.000 0.877 117 M CB 2.688 35.243 32.600 -0.075 0.000 1.726 117 M HN 1.103 nan 8.290 nan 0.000 0.463 118 T N -1.438 113.075 114.554 -0.067 0.000 2.816 118 T HA 0.338 4.683 4.350 -0.009 0.000 0.282 118 T C 1.059 175.730 174.700 -0.048 0.000 0.993 118 T CA -0.902 61.170 62.100 -0.047 0.000 0.994 118 T CB 0.975 69.831 68.868 -0.019 0.000 1.025 118 T HN 0.401 nan 8.240 nan 0.000 0.529 119 V N 1.170 121.067 119.914 -0.028 0.000 2.332 119 V HA -0.179 3.935 4.120 -0.009 0.000 0.248 119 V C 3.007 179.084 176.094 -0.028 0.000 1.055 119 V CA 2.321 64.602 62.300 -0.031 0.000 1.038 119 V CB -1.032 30.790 31.823 -0.002 0.000 0.651 119 V HN 0.948 nan 8.190 nan 0.000 0.450 120 R N 0.178 120.703 120.500 0.041 0.000 2.083 120 R HA -0.231 4.104 4.340 -0.009 0.000 0.237 120 R C 2.242 178.550 176.300 0.012 0.000 1.137 120 R CA 2.246 58.425 56.100 0.133 0.000 0.951 120 R CB -0.246 30.157 30.300 0.172 0.000 0.851 120 R HN 0.626 nan 8.270 nan 0.000 0.434 121 E N 0.265 120.441 120.200 -0.039 0.000 2.150 121 E HA -0.152 4.193 4.350 -0.009 0.000 0.193 121 E C 2.066 178.556 176.600 -0.184 0.000 0.985 121 E CA 1.168 57.508 56.400 -0.101 0.000 0.814 121 E CB -0.003 29.627 29.700 -0.118 0.000 0.752 121 E HN 0.370 nan 8.360 nan 0.000 0.466 122 L N -0.042 121.067 121.223 -0.190 0.000 2.109 122 L HA -0.155 4.179 4.340 -0.009 0.000 0.207 122 L C 2.454 179.130 176.870 -0.324 0.000 1.086 122 L CA 0.522 55.226 54.840 -0.226 0.000 0.760 122 L CB -0.220 41.730 42.059 -0.181 0.000 0.910 122 L HN 0.292 nan 8.230 nan 0.000 0.437 123 c N -1.257 117.075 118.600 -0.446 0.000 2.446 123 c HA -0.162 4.403 4.570 -0.009 0.000 0.277 123 c C 3.346 176.830 174.090 -1.010 0.000 1.275 123 c CA 1.332 57.206 56.329 -0.757 0.000 1.727 123 c CB -0.466 41.379 42.510 -1.108 0.000 2.010 123 c HN 0.569 nan 8.230 nan 0.000 0.486 124 S N 0.530 115.647 115.700 -0.972 0.000 2.370 124 S HA -0.178 4.286 4.470 -0.009 0.000 0.226 124 S C 2.011 176.395 174.600 -0.360 0.000 1.033 124 S CA 1.838 59.630 58.200 -0.680 0.000 1.011 124 S CB -0.302 62.762 63.200 -0.226 0.000 0.852 124 S HN 0.633 nan 8.310 nan 0.000 0.457 125 A N 1.173 123.825 122.820 -0.280 0.000 1.898 125 A HA 0.239 4.554 4.320 -0.009 0.000 0.216 125 A C 2.469 179.945 177.584 -0.180 0.000 1.181 125 A CA 1.821 53.745 52.037 -0.188 0.000 0.620 125 A CB -1.357 17.539 19.000 -0.172 0.000 0.819 125 A HN 0.757 nan 8.150 nan 0.000 0.442 126 A N -0.303 122.376 122.820 -0.236 0.000 1.902 126 A HA -0.041 4.274 4.320 -0.009 0.000 0.217 126 A C 2.140 179.606 177.584 -0.197 0.000 1.181 126 A CA 1.594 53.503 52.037 -0.212 0.000 0.623 126 A CB -0.487 18.354 19.000 -0.265 0.000 0.818 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -0.480 119.946 120.570 -0.240 0.000 2.339 127 I HA -0.141 4.024 4.170 -0.009 0.000 0.245 127 I C 2.803 178.874 176.117 -0.077 0.000 1.096 127 I CA 1.681 62.889 61.300 -0.153 0.000 1.408 127 I CB -0.299 37.613 38.000 -0.147 0.000 1.092 127 I HN 0.520 nan 8.210 nan 0.000 0.423 128 T N -1.698 112.810 114.554 -0.077 0.000 2.985 128 T HA 0.004 4.349 4.350 -0.009 0.000 0.266 128 T C 1.517 176.216 174.700 -0.001 0.000 1.076 128 T CA 0.703 62.793 62.100 -0.018 0.000 1.135 128 T CB 0.164 69.033 68.868 0.002 0.000 0.890 128 T HN 0.041 nan 8.240 nan 0.000 0.480 129 M N 0.265 119.860 119.600 -0.009 0.000 2.306 129 M HA 0.440 4.915 4.480 -0.009 0.000 0.292 129 M C 1.031 177.405 176.300 0.123 0.000 1.018 129 M CA -0.015 55.310 55.300 0.042 0.000 1.007 129 M CB -0.109 32.488 32.600 -0.005 0.000 1.510 129 M HN 0.341 nan 8.290 nan 0.000 0.537 130 S N 2.087 117.831 115.700 0.074 0.000 3.561 130 S HA -0.132 4.333 4.470 -0.009 0.000 0.318 130 S C 0.184 174.897 174.600 0.188 0.000 1.181 130 S CA 0.511 58.785 58.200 0.124 0.000 0.916 130 S CB -1.226 62.078 63.200 0.173 0.000 0.966 130 S HN 0.648 nan 8.310 nan 0.000 0.550 131 D N 0.747 121.166 120.400 0.031 0.000 2.434 131 D HA 0.086 4.721 4.640 -0.009 0.000 0.252 131 D C 1.162 177.460 176.300 -0.002 0.000 1.185 131 D CA 0.426 54.394 54.000 -0.053 0.000 0.886 131 D CB 0.123 40.847 40.800 -0.127 0.000 1.148 131 D HN 0.611 nan 8.370 nan 0.000 0.483 132 N N 1.546 120.279 118.700 0.054 0.000 2.207 132 N HA -0.104 4.630 4.740 -0.009 0.000 0.182 132 N C 1.447 176.983 175.510 0.043 0.000 1.020 132 N CA 0.819 53.923 53.050 0.090 0.000 0.858 132 N CB 0.287 38.861 38.487 0.145 0.000 0.991 132 N HN 0.371 nan 8.380 nan 0.000 0.427 133 T N 0.680 115.224 114.554 -0.017 0.000 2.821 133 T HA -0.071 4.274 4.350 -0.009 0.000 0.267 133 T C 2.037 176.667 174.700 -0.116 0.000 1.046 133 T CA 1.044 63.107 62.100 -0.061 0.000 1.139 133 T CB -0.251 68.547 68.868 -0.116 0.000 0.871 133 T HN 0.288 nan 8.240 nan 0.000 0.454 134 A N 1.511 124.244 122.820 -0.146 0.000 1.908 134 A HA 0.088 4.403 4.320 -0.009 0.000 0.218 134 A C 2.630 180.148 177.584 -0.109 0.000 1.181 134 A CA 1.888 53.823 52.037 -0.171 0.000 0.627 134 A CB -1.065 17.826 19.000 -0.182 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.104 122.889 122.820 -0.058 0.000 1.898 135 A HA -0.172 4.143 4.320 -0.009 0.000 0.216 135 A C 1.914 179.552 177.584 0.090 0.000 1.181 135 A CA 1.768 53.801 52.037 -0.006 0.000 0.620 135 A CB -0.622 18.405 19.000 0.045 0.000 0.819 135 A HN 0.523 nan 8.150 nan 0.000 0.442 136 N N 0.255 119.041 118.700 0.143 0.000 2.149 136 N HA -0.102 4.632 4.740 -0.009 0.000 0.188 136 N C 1.587 177.225 175.510 0.213 0.000 1.019 136 N CA 1.340 54.550 53.050 0.267 0.000 0.857 136 N CB -0.517 38.131 38.487 0.269 0.000 0.997 136 N HN 0.524 nan 8.380 nan 0.000 0.426 137 L N 0.152 121.411 121.223 0.061 0.000 2.093 137 L HA -0.074 4.261 4.340 -0.009 0.000 0.208 137 L C 2.069 178.960 176.870 0.034 0.000 1.085 137 L CA 0.724 55.580 54.840 0.026 0.000 0.755 137 L CB -0.368 41.636 42.059 -0.092 0.000 0.904 137 L HN 0.116 nan 8.230 nan 0.000 0.435 138 L N -0.769 120.453 121.223 -0.003 0.000 2.109 138 L HA -0.185 4.149 4.340 -0.009 0.000 0.207 138 L C 2.477 179.348 176.870 0.001 0.000 1.086 138 L CA 0.872 55.700 54.840 -0.021 0.000 0.760 138 L CB -0.374 41.643 42.059 -0.070 0.000 0.910 138 L HN 0.226 nan 8.230 nan 0.000 0.437 139 L N -0.628 120.605 121.223 0.017 0.000 2.042 139 L HA -0.241 4.094 4.340 -0.009 0.000 0.210 139 L C 2.631 179.522 176.870 0.034 0.000 1.076 139 L CA 1.629 56.429 54.840 -0.067 0.000 0.749 139 L CB -0.768 41.109 42.059 -0.303 0.000 0.893 139 L HN 0.284 nan 8.230 nan 0.000 0.432 140 T N -1.406 113.283 114.554 0.225 0.000 2.746 140 T HA -0.198 4.146 4.350 -0.009 0.000 0.267 140 T C 1.879 176.653 174.700 0.123 0.000 1.039 140 T CA 1.922 64.176 62.100 0.257 0.000 1.142 140 T CB -0.441 68.571 68.868 0.239 0.000 0.866 140 T HN 0.589 nan 8.240 nan 0.000 0.444 141 T N 1.466 116.062 114.554 0.070 0.000 2.915 141 T HA -0.022 4.322 4.350 -0.009 0.000 0.269 141 T C 1.920 176.634 174.700 0.023 0.000 1.071 141 T CA 1.069 63.193 62.100 0.040 0.000 1.132 141 T CB -0.769 68.110 68.868 0.018 0.000 0.878 141 T HN 0.685 nan 8.240 nan 0.000 0.479 142 I N -2.491 118.082 120.570 0.006 0.000 3.883 142 I HA 0.614 4.779 4.170 -0.009 0.000 0.326 142 I C 1.528 177.647 176.117 0.003 0.000 1.283 142 I CA 0.110 61.402 61.300 -0.014 0.000 1.161 142 I CB -0.265 37.700 38.000 -0.059 0.000 1.012 142 I HN 0.359 nan 8.210 nan 0.000 0.421 143 G N 0.774 109.593 108.800 0.032 0.000 2.148 143 G HA2 0.107 4.062 3.960 -0.009 0.000 0.203 143 G HA3 0.107 4.062 3.960 -0.009 0.000 0.203 143 G C 0.648 175.570 174.900 0.036 0.000 0.993 143 G CA -0.268 44.861 45.100 0.049 0.000 0.661 143 G HN 1.526 nan 8.290 nan 0.000 0.518 144 G N -1.077 107.703 108.800 -0.034 0.000 2.728 144 G HA2 0.172 4.127 3.960 -0.009 0.000 0.294 144 G HA3 0.172 4.127 3.960 -0.009 0.000 0.294 144 G C -0.903 173.823 174.900 -0.290 0.000 1.342 144 G CA 0.187 45.159 45.100 -0.212 0.000 0.866 144 G HN 0.572 nan 8.290 nan 0.000 0.534 145 P HA -0.134 nan 4.420 nan 0.000 0.216 145 P C 1.984 179.194 177.300 -0.149 0.000 1.154 145 P CA 2.041 64.944 63.100 -0.329 0.000 0.865 145 P CB 0.057 31.528 31.700 -0.381 0.000 0.789 146 K N -0.500 119.847 120.400 -0.089 0.000 2.097 146 K HA -0.136 4.179 4.320 -0.009 0.000 0.206 146 K C 1.842 178.432 176.600 -0.017 0.000 1.049 146 K CA 1.155 57.419 56.287 -0.038 0.000 0.933 146 K CB -0.530 31.962 32.500 -0.013 0.000 0.717 146 K HN 0.244 nan 8.250 nan 0.000 0.442 147 E N 0.780 120.971 120.200 -0.015 0.000 2.158 147 E HA -0.098 4.246 4.350 -0.009 0.000 0.191 147 E C 2.010 178.640 176.600 0.049 0.000 0.982 147 E CA 0.340 56.751 56.400 0.018 0.000 0.823 147 E CB -0.162 29.544 29.700 0.011 0.000 0.766 147 E HN 0.102 nan 8.360 nan 0.000 0.468 148 L N 1.075 122.306 121.223 0.014 0.000 2.027 148 L HA -0.098 4.236 4.340 -0.009 0.000 0.206 148 L C 2.124 179.077 176.870 0.138 0.000 1.074 148 L CA 1.791 56.675 54.840 0.072 0.000 0.745 148 L CB -0.882 41.190 42.059 0.021 0.000 0.898 148 L HN -0.002 nan 8.230 nan 0.000 0.433 149 T N -0.009 114.584 114.554 0.064 0.000 2.759 149 T HA -0.180 4.165 4.350 -0.009 0.000 0.269 149 T C 1.903 176.663 174.700 0.100 0.000 1.042 149 T CA 1.339 63.482 62.100 0.070 0.000 1.140 149 T CB -0.542 68.335 68.868 0.014 0.000 0.864 149 T HN 0.527 nan 8.240 nan 0.000 0.455 150 A N 0.973 123.842 122.820 0.082 0.000 1.933 150 A HA -0.035 4.280 4.320 -0.009 0.000 0.218 150 A C 1.999 179.675 177.584 0.154 0.000 1.175 150 A CA 1.354 53.441 52.037 0.083 0.000 0.628 150 A CB -0.921 18.110 19.000 0.050 0.000 0.814 150 A HN 0.525 nan 8.150 nan 0.000 0.444 151 F N 0.179 120.159 119.950 0.050 0.000 2.134 151 F HA -0.127 4.395 4.527 -0.009 0.000 0.299 151 F C 1.736 177.581 175.800 0.076 0.000 1.097 151 F CA 1.372 59.407 58.000 0.057 0.000 1.264 151 F CB -0.207 38.819 39.000 0.044 0.000 1.001 151 F HN 0.133 nan 8.300 nan 0.000 0.479 152 L N 0.379 121.661 121.223 0.099 0.000 2.017 152 L HA -0.215 4.120 4.340 -0.009 0.000 0.208 152 L C 2.489 179.363 176.870 0.006 0.000 1.073 152 L CA 2.225 57.073 54.840 0.014 0.000 0.745 152 L CB -1.811 40.323 42.059 0.124 0.000 0.894 152 L HN 0.304 nan 8.230 nan 0.000 0.432 153 H N -0.372 118.696 119.070 -0.003 0.000 2.319 153 H HA -0.188 4.362 4.556 -0.009 0.000 0.297 153 H C 2.050 177.391 175.328 0.021 0.000 1.097 153 H CA 2.277 58.332 56.048 0.012 0.000 1.285 153 H CB 0.061 29.779 29.762 -0.074 0.000 1.368 153 H HN 0.359 nan 8.280 nan 0.000 0.495 154 N N -0.409 118.330 118.700 0.065 0.000 2.364 154 N HA -0.108 4.626 4.740 -0.009 0.000 0.183 154 N C 1.320 176.767 175.510 -0.105 0.000 1.022 154 N CA 1.389 54.436 53.050 -0.005 0.000 0.883 154 N CB -0.026 38.452 38.487 -0.015 0.000 0.965 154 N HN 0.608 nan 8.380 nan 0.000 0.438 155 M N -3.331 116.153 119.600 -0.193 0.000 2.453 155 M HA 0.429 4.904 4.480 -0.009 0.000 0.239 155 M C 0.760 176.981 176.300 -0.133 0.000 1.151 155 M CA 0.243 55.428 55.300 -0.192 0.000 0.989 155 M CB 0.701 33.115 32.600 -0.310 0.000 1.548 155 M HN -0.005 nan 8.290 nan 0.000 0.479 156 G N 0.585 109.315 108.800 -0.116 0.000 2.179 156 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.220 156 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.220 156 G C -0.569 174.226 174.900 -0.174 0.000 0.990 156 G CA 0.073 45.071 45.100 -0.170 0.000 0.646 156 G HN 0.582 nan 8.290 nan 0.000 0.517 157 D N 0.411 120.782 120.400 -0.048 0.000 2.428 157 D HA 0.484 5.119 4.640 -0.009 0.000 0.221 157 D C 0.610 176.996 176.300 0.143 0.000 1.123 157 D CA -0.594 53.410 54.000 0.007 0.000 0.869 157 D CB 0.255 41.068 40.800 0.022 0.000 1.032 157 D HN 0.243 nan 8.370 nan 0.000 0.506 158 H N 2.340 121.358 119.070 -0.085 0.000 2.519 158 H HA 0.210 4.761 4.556 -0.008 0.000 0.289 158 H C 1.172 176.515 175.328 0.024 0.000 1.040 158 H CA -0.061 55.966 56.048 -0.035 0.000 1.165 158 H CB 0.545 30.267 29.762 -0.066 0.000 1.462 158 H HN 0.205 nan 8.280 nan 0.000 0.555 159 V N -0.837 119.151 119.914 0.124 0.000 2.950 159 V HA 0.016 4.131 4.120 -0.009 0.000 0.231 159 V C 0.819 176.950 176.094 0.063 0.000 1.205 159 V CA 0.549 62.895 62.300 0.078 0.000 1.239 159 V CB 0.189 32.046 31.823 0.056 0.000 1.050 159 V HN 0.200 nan 8.190 nan 0.000 0.498 160 T N 4.518 119.112 114.554 0.067 0.000 2.902 160 T HA 0.323 4.668 4.350 -0.009 0.000 0.301 160 T C -0.082 174.649 174.700 0.052 0.000 1.012 160 T CA 0.286 62.422 62.100 0.060 0.000 1.151 160 T CB -0.103 68.813 68.868 0.081 0.000 0.946 160 T HN 0.593 nan 8.240 nan 0.000 0.542 161 R N 1.939 122.452 120.500 0.022 0.000 2.564 161 R HA 0.692 5.027 4.340 -0.009 0.000 0.284 161 R C -1.880 174.395 176.300 -0.043 0.000 1.031 161 R CA -1.122 54.978 56.100 0.001 0.000 0.904 161 R CB 1.020 31.316 30.300 -0.007 0.000 1.199 161 R HN 0.402 nan 8.270 nan 0.000 0.443 162 L N 2.039 123.218 121.223 -0.074 0.000 2.307 162 L HA 0.435 4.769 4.340 -0.009 0.000 0.284 162 L C -0.714 176.059 176.870 -0.161 0.000 1.023 162 L CA 0.223 54.962 54.840 -0.169 0.000 0.810 162 L CB 1.928 43.834 42.059 -0.254 0.000 1.231 162 L HN 0.853 nan 8.230 nan 0.000 0.423 163 D N 2.067 122.368 120.400 -0.165 0.000 2.457 163 D HA 0.253 4.887 4.640 -0.009 0.000 0.254 163 D C 0.021 176.260 176.300 -0.103 0.000 1.097 163 D CA 0.113 54.047 54.000 -0.110 0.000 0.870 163 D CB 0.574 41.336 40.800 -0.064 0.000 1.253 163 D HN 0.370 nan 8.370 nan 0.000 0.500 164 R N -0.786 119.628 120.500 -0.143 0.000 2.922 164 R HA 0.562 4.897 4.340 -0.009 0.000 0.256 164 R C -1.254 174.975 176.300 -0.118 0.000 1.138 164 R CA -0.885 55.203 56.100 -0.020 0.000 0.995 164 R CB 1.333 31.648 30.300 0.025 0.000 1.226 164 R HN -0.076 nan 8.270 nan 0.000 0.481 165 W N 0.259 121.511 121.300 -0.079 0.000 2.630 165 W HA 0.350 5.005 4.660 -0.008 0.000 0.365 165 W C 0.197 176.695 176.519 -0.035 0.000 1.270 165 W CA -0.501 56.809 57.345 -0.059 0.000 1.291 165 W CB 0.407 29.855 29.460 -0.021 0.000 1.440 165 W HN 0.140 nan 8.180 nan 0.000 0.652 166 E N 2.329 122.679 120.200 0.250 0.000 2.354 166 E HA 0.064 4.408 4.350 -0.009 0.000 0.269 166 E C -1.482 175.208 176.600 0.150 0.000 1.036 166 E CA -1.098 55.410 56.400 0.180 0.000 0.876 166 E CB 0.952 30.771 29.700 0.198 0.000 1.009 166 E HN 0.147 nan 8.360 nan 0.000 0.416 167 P HA 0.103 nan 4.420 nan 0.000 0.261 167 P C 0.273 177.617 177.300 0.073 0.000 1.268 167 P CA 0.252 63.409 63.100 0.096 0.000 0.833 167 P CB 0.631 32.381 31.700 0.083 0.000 1.231 168 E N 0.938 121.181 120.200 0.071 0.000 2.204 168 E HA -0.132 4.212 4.350 -0.009 0.000 0.195 168 E C 1.818 178.436 176.600 0.030 0.000 0.990 168 E CA 0.966 57.397 56.400 0.051 0.000 0.821 168 E CB -1.105 28.630 29.700 0.058 0.000 0.750 168 E HN 0.321 nan 8.360 nan 0.000 0.477 169 L N -1.161 120.071 121.223 0.016 0.000 2.450 169 L HA -0.017 4.317 4.340 -0.009 0.000 0.224 169 L C 0.691 177.558 176.870 -0.005 0.000 1.149 169 L CA 1.490 56.311 54.840 -0.032 0.000 0.816 169 L CB -0.495 41.487 42.059 -0.130 0.000 0.932 169 L HN -0.078 nan 8.230 nan 0.000 0.449 170 N N -0.310 118.406 118.700 0.027 0.000 2.322 170 N HA 0.015 4.750 4.740 -0.009 0.000 0.194 170 N C 1.327 176.855 175.510 0.030 0.000 1.126 170 N CA 0.067 53.140 53.050 0.038 0.000 0.845 170 N CB -0.004 38.516 38.487 0.054 0.000 0.976 170 N HN 0.471 nan 8.380 nan 0.000 0.475 171 E N 1.226 121.438 120.200 0.021 0.000 2.097 171 E HA -0.182 4.163 4.350 -0.009 0.000 0.196 171 E C 0.708 177.317 176.600 0.016 0.000 1.000 171 E CA 0.933 57.343 56.400 0.018 0.000 0.804 171 E CB -0.087 29.620 29.700 0.012 0.000 0.740 171 E HN 0.400 nan 8.360 nan 0.000 0.454 172 A N 0.366 123.193 122.820 0.012 0.000 2.791 172 A HA -0.221 4.094 4.320 -0.009 0.000 0.292 172 A C 0.294 177.881 177.584 0.004 0.000 1.487 172 A CA 0.391 52.435 52.037 0.012 0.000 0.760 172 A CB -2.549 16.469 19.000 0.030 0.000 1.031 172 A HN 0.302 nan 8.150 nan 0.000 0.503 173 I N 0.471 121.040 120.570 -0.002 0.000 2.683 173 I HA 0.092 4.257 4.170 -0.009 0.000 0.286 173 I C -1.501 174.607 176.117 -0.015 0.000 1.175 173 I CA -1.300 59.997 61.300 -0.006 0.000 1.429 173 I CB 0.295 38.291 38.000 -0.007 0.000 1.371 173 I HN 0.185 nan 8.210 nan 0.000 0.569 174 P HA -0.075 nan 4.420 nan 0.000 0.259 174 P C -0.079 177.201 177.300 -0.033 0.000 1.163 174 P CA 0.523 63.608 63.100 -0.024 0.000 0.760 174 P CB 0.161 31.851 31.700 -0.016 0.000 0.762 175 N N -0.790 117.880 118.700 -0.049 0.000 2.863 175 N HA -0.196 4.539 4.740 -0.009 0.000 0.245 175 N C -0.026 175.456 175.510 -0.047 0.000 1.001 175 N CA 1.166 54.184 53.050 -0.053 0.000 0.901 175 N CB -1.526 36.937 38.487 -0.040 0.000 1.124 175 N HN 0.514 nan 8.380 nan 0.000 0.582 176 D N 1.064 121.439 120.400 -0.042 0.000 2.304 176 D HA 0.183 4.818 4.640 -0.009 0.000 0.250 176 D C 0.962 177.235 176.300 -0.044 0.000 1.107 176 D CA 0.130 54.109 54.000 -0.036 0.000 0.885 176 D CB 0.721 41.505 40.800 -0.028 0.000 1.192 176 D HN 0.145 nan 8.370 nan 0.000 0.436 177 E N 1.856 122.032 120.200 -0.039 0.000 2.447 177 E HA 0.043 4.388 4.350 -0.009 0.000 0.195 177 E C 0.234 176.811 176.600 -0.039 0.000 1.028 177 E CA -0.034 56.342 56.400 -0.041 0.000 0.876 177 E CB 0.426 30.106 29.700 -0.032 0.000 0.885 177 E HN 0.285 nan 8.360 nan 0.000 0.500 178 R N 2.019 122.498 120.500 -0.036 0.000 2.585 178 R HA -0.044 4.291 4.340 -0.009 0.000 0.275 178 R C -0.241 176.028 176.300 -0.052 0.000 1.018 178 R CA 0.417 56.492 56.100 -0.041 0.000 1.072 178 R CB 0.157 30.436 30.300 -0.034 0.000 0.953 178 R HN 0.091 nan 8.270 nan 0.000 0.419 179 D N 0.269 120.627 120.400 -0.069 0.000 2.800 179 D HA -0.149 4.486 4.640 -0.009 0.000 0.232 179 D C -0.216 176.045 176.300 -0.065 0.000 1.137 179 D CA 1.738 55.684 54.000 -0.090 0.000 0.718 179 D CB -1.098 39.639 40.800 -0.105 0.000 1.084 179 D HN 0.743 nan 8.370 nan 0.000 0.432 180 T N -3.836 110.686 114.554 -0.053 0.000 2.930 180 T HA 0.732 5.076 4.350 -0.009 0.000 0.290 180 T C 0.066 174.744 174.700 -0.036 0.000 1.052 180 T CA -0.504 61.561 62.100 -0.057 0.000 1.017 180 T CB 3.426 72.258 68.868 -0.060 0.000 1.137 180 T HN 0.024 nan 8.240 nan 0.000 0.511 181 T N -0.019 114.504 114.554 -0.051 0.000 2.778 181 T HA 0.696 5.040 4.350 -0.009 0.000 0.293 181 T C -1.412 173.306 174.700 0.031 0.000 1.144 181 T CA -0.914 61.187 62.100 0.002 0.000 1.010 181 T CB 1.461 70.349 68.868 0.033 0.000 1.325 181 T HN 0.730 nan 8.240 nan 0.000 0.515 182 M N 1.759 121.413 119.600 0.091 0.000 2.528 182 M HA 0.379 4.854 4.480 -0.009 0.000 0.321 182 M C -1.854 174.565 176.300 0.198 0.000 1.153 182 M CA -2.184 53.209 55.300 0.155 0.000 0.951 182 M CB 2.412 35.076 32.600 0.106 0.000 1.705 182 M HN 0.365 nan 8.290 nan 0.000 0.451 183 P HA -0.189 nan 4.420 nan 0.000 0.216 183 P C 1.443 178.810 177.300 0.112 0.000 1.157 183 P CA 1.077 64.299 63.100 0.204 0.000 0.880 183 P CB 0.174 31.972 31.700 0.162 0.000 0.791 184 V N -0.773 119.192 119.914 0.085 0.000 2.515 184 V HA -0.179 3.935 4.120 -0.009 0.000 0.250 184 V C 2.064 178.184 176.094 0.043 0.000 1.058 184 V CA 2.136 64.463 62.300 0.044 0.000 1.064 184 V CB -1.272 30.569 31.823 0.031 0.000 0.675 184 V HN 0.042 nan 8.190 nan 0.000 0.461 185 A N -0.351 122.506 122.820 0.062 0.000 1.855 185 A HA -0.198 4.116 4.320 -0.009 0.000 0.215 185 A C 2.158 179.782 177.584 0.068 0.000 1.191 185 A CA 2.220 54.288 52.037 0.053 0.000 0.613 185 A CB -0.665 18.371 19.000 0.060 0.000 0.829 185 A HN 0.547 nan 8.150 nan 0.000 0.442 186 M N 0.545 120.209 119.600 0.107 0.000 2.117 186 M HA -0.039 4.436 4.480 -0.009 0.000 0.262 186 M C 2.083 178.434 176.300 0.084 0.000 1.065 186 M CA 1.765 57.140 55.300 0.125 0.000 1.114 186 M CB -0.740 31.989 32.600 0.215 0.000 1.361 186 M HN 0.366 nan 8.290 nan 0.000 0.408 187 A N -0.843 122.012 122.820 0.059 0.000 1.902 187 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 187 A C 2.260 179.856 177.584 0.019 0.000 1.181 187 A CA 2.443 54.494 52.037 0.024 0.000 0.623 187 A CB -1.593 17.403 19.000 -0.006 0.000 0.818 187 A HN 0.702 nan 8.150 nan 0.000 0.443 188 T N -3.898 110.665 114.554 0.014 0.000 2.942 188 T HA -0.071 4.274 4.350 -0.009 0.000 0.265 188 T C 1.775 176.480 174.700 0.008 0.000 1.062 188 T CA 1.785 63.886 62.100 0.002 0.000 1.139 188 T CB -0.753 68.108 68.868 -0.011 0.000 0.883 188 T HN 0.281 nan 8.240 nan 0.000 0.468 189 T N 2.194 116.762 114.554 0.023 0.000 2.777 189 T HA 0.058 4.403 4.350 -0.009 0.000 0.266 189 T C 1.733 176.463 174.700 0.050 0.000 1.040 189 T CA 1.129 63.249 62.100 0.033 0.000 1.141 189 T CB -0.495 68.406 68.868 0.055 0.000 0.868 189 T HN 0.204 nan 8.240 nan 0.000 0.444 190 L N 1.312 122.569 121.223 0.057 0.000 2.083 190 L HA 0.065 4.399 4.340 -0.009 0.000 0.209 190 L C 2.493 179.392 176.870 0.048 0.000 1.083 190 L CA 1.636 56.514 54.840 0.063 0.000 0.752 190 L CB -0.499 41.598 42.059 0.063 0.000 0.899 190 L HN 0.074 nan 8.230 nan 0.000 0.433 191 R N -0.384 120.134 120.500 0.031 0.000 2.073 191 R HA -0.202 4.133 4.340 -0.009 0.000 0.234 191 R C 2.276 178.585 176.300 0.016 0.000 1.134 191 R CA 1.825 57.936 56.100 0.019 0.000 0.952 191 R CB -0.124 30.178 30.300 0.005 0.000 0.850 191 R HN 0.344 nan 8.270 nan 0.000 0.433 192 K N 0.071 120.479 120.400 0.013 0.000 2.057 192 K HA -0.152 4.163 4.320 -0.009 0.000 0.207 192 K C 2.025 178.641 176.600 0.026 0.000 1.049 192 K CA 1.138 57.430 56.287 0.008 0.000 0.931 192 K CB -0.170 32.325 32.500 -0.008 0.000 0.714 192 K HN 0.088 nan 8.250 nan 0.000 0.440 193 L N 0.885 122.138 121.223 0.049 0.000 2.093 193 L HA -0.106 4.228 4.340 -0.009 0.000 0.208 193 L C 1.863 178.770 176.870 0.061 0.000 1.085 193 L CA 1.594 56.480 54.840 0.077 0.000 0.755 193 L CB -0.310 41.813 42.059 0.108 0.000 0.904 193 L HN 0.173 nan 8.230 nan 0.000 0.435 194 L N -1.931 119.321 121.223 0.048 0.000 2.375 194 L HA 0.005 4.340 4.340 -0.009 0.000 0.215 194 L C 1.757 178.636 176.870 0.015 0.000 1.108 194 L CA 1.244 56.106 54.840 0.036 0.000 0.830 194 L CB -0.507 41.577 42.059 0.043 0.000 0.959 194 L HN 0.401 nan 8.230 nan 0.000 0.457 195 T N -4.539 110.021 114.554 0.009 0.000 3.004 195 T HA 0.243 4.587 4.350 -0.009 0.000 0.266 195 T C 0.882 175.580 174.700 -0.003 0.000 0.986 195 T CA 0.202 62.300 62.100 -0.004 0.000 0.902 195 T CB 0.328 69.190 68.868 -0.010 0.000 1.118 195 T HN 0.119 nan 8.240 nan 0.000 0.522 196 G N 0.734 109.536 108.800 0.003 0.000 2.543 196 G HA2 0.431 4.385 3.960 -0.009 0.000 0.290 196 G HA3 0.431 4.385 3.960 -0.009 0.000 0.290 196 G C 0.223 175.124 174.900 0.003 0.000 1.310 196 G CA -0.622 44.478 45.100 -0.001 0.000 1.025 196 G HN 0.361 nan 8.290 nan 0.000 0.502 197 E N -0.692 119.508 120.200 0.001 0.000 2.502 197 E HA -0.021 4.324 4.350 -0.009 0.000 0.194 197 E C 2.097 178.706 176.600 0.014 0.000 1.062 197 E CA -0.383 56.019 56.400 0.005 0.000 0.867 197 E CB 0.110 29.810 29.700 0.000 0.000 0.888 197 E HN 0.280 nan 8.360 nan 0.000 0.510 198 L N 0.590 121.825 121.223 0.020 0.000 2.046 198 L HA -0.065 4.270 4.340 -0.009 0.000 0.208 198 L C 0.563 177.471 176.870 0.064 0.000 1.077 198 L CA 1.687 56.550 54.840 0.037 0.000 0.747 198 L CB 0.012 42.093 42.059 0.036 0.000 0.896 198 L HN -0.008 nan 8.230 nan 0.000 0.432 199 L N -0.947 120.312 121.223 0.060 0.000 2.330 199 L HA 0.374 4.708 4.340 -0.009 0.000 0.271 199 L C 0.445 177.334 176.870 0.031 0.000 1.013 199 L CA -0.744 54.130 54.840 0.058 0.000 0.816 199 L CB 1.426 43.524 42.059 0.064 0.000 1.287 199 L HN 0.069 nan 8.230 nan 0.000 0.435 200 T N -1.476 113.091 114.554 0.022 0.000 2.855 200 T HA 0.020 4.365 4.350 -0.009 0.000 0.314 200 T C 1.228 175.926 174.700 -0.003 0.000 1.077 200 T CA -0.589 61.515 62.100 0.008 0.000 1.095 200 T CB 0.884 69.754 68.868 0.003 0.000 0.987 200 T HN 0.527 nan 8.240 nan 0.000 0.546 201 L N 1.330 122.546 121.223 -0.010 0.000 2.042 201 L HA -0.108 4.227 4.340 -0.009 0.000 0.210 201 L C 2.736 179.587 176.870 -0.032 0.000 1.076 201 L CA 2.637 57.465 54.840 -0.020 0.000 0.749 201 L CB -1.857 40.189 42.059 -0.021 0.000 0.893 201 L HN 1.000 nan 8.230 nan 0.000 0.432 202 A N -0.963 121.837 122.820 -0.034 0.000 1.940 202 A HA -0.191 4.124 4.320 -0.009 0.000 0.219 202 A C 2.403 179.946 177.584 -0.070 0.000 1.176 202 A CA 2.027 54.034 52.037 -0.050 0.000 0.631 202 A CB -0.634 18.341 19.000 -0.041 0.000 0.814 202 A HN 0.567 nan 8.150 nan 0.000 0.446 203 S N -0.757 114.914 115.700 -0.048 0.000 2.371 203 S HA -0.090 4.375 4.470 -0.009 0.000 0.224 203 S C 2.053 176.618 174.600 -0.058 0.000 1.029 203 S CA 1.080 59.247 58.200 -0.055 0.000 0.978 203 S CB -0.266 62.928 63.200 -0.010 0.000 0.833 203 S HN 0.600 nan 8.310 nan 0.000 0.466 204 R N 0.918 121.401 120.500 -0.030 0.000 2.091 204 R HA -0.127 4.207 4.340 -0.009 0.000 0.238 204 R C 2.549 178.822 176.300 -0.045 0.000 1.136 204 R CA 1.473 57.563 56.100 -0.017 0.000 0.959 204 R CB -0.312 29.984 30.300 -0.006 0.000 0.856 204 R HN 0.251 nan 8.270 nan 0.000 0.437 205 Q N 0.766 120.525 119.800 -0.068 0.000 2.124 205 Q HA -0.211 4.123 4.340 -0.009 0.000 0.202 205 Q C 1.978 177.882 176.000 -0.161 0.000 0.977 205 Q CA 1.686 57.439 55.803 -0.084 0.000 0.850 205 Q CB -0.115 28.576 28.738 -0.079 0.000 0.901 205 Q HN 0.135 nan 8.270 nan 0.000 0.429 206 Q N -0.414 119.234 119.800 -0.253 0.000 2.084 206 Q HA -0.127 4.208 4.340 -0.009 0.000 0.202 206 Q C 1.799 177.410 176.000 -0.648 0.000 0.978 206 Q CA 1.498 56.983 55.803 -0.530 0.000 0.844 206 Q CB -0.555 27.835 28.738 -0.580 0.000 0.898 206 Q HN 0.462 nan 8.270 nan 0.000 0.426 207 L N -0.333 120.722 121.223 -0.280 0.000 2.056 207 L HA -0.032 4.303 4.340 -0.009 0.000 0.207 207 L C 2.065 178.971 176.870 0.060 0.000 1.078 207 L CA 1.546 56.395 54.840 0.014 0.000 0.749 207 L CB -0.496 41.624 42.059 0.102 0.000 0.901 207 L HN 0.360 nan 8.230 nan 0.000 0.433 208 I N -0.325 120.257 120.570 0.019 0.000 2.163 208 I HA -0.307 3.857 4.170 -0.009 0.000 0.243 208 I C 2.015 178.177 176.117 0.075 0.000 1.085 208 I CA 1.442 62.794 61.300 0.087 0.000 1.347 208 I CB -0.495 37.560 38.000 0.093 0.000 1.044 208 I HN 0.282 nan 8.210 nan 0.000 0.408 209 D N -0.038 120.343 120.400 -0.031 0.000 2.149 209 D HA -0.207 4.428 4.640 -0.009 0.000 0.198 209 D C 1.952 178.274 176.300 0.036 0.000 0.990 209 D CA 1.126 55.099 54.000 -0.046 0.000 0.839 209 D CB -0.247 40.450 40.800 -0.171 0.000 0.948 209 D HN 0.376 nan 8.370 nan 0.000 0.460 210 W N 0.671 121.978 121.300 0.012 0.000 2.381 210 W HA 0.030 4.684 4.660 -0.010 0.000 0.301 210 W C 2.356 178.868 176.519 -0.011 0.000 1.205 210 W CA 0.424 57.766 57.345 -0.005 0.000 1.285 210 W CB -0.922 28.530 29.460 -0.012 0.000 1.133 210 W HN 0.083 nan 8.180 nan 0.000 0.521 211 M N -0.354 119.374 119.600 0.213 0.000 2.175 211 M HA -0.159 4.315 4.480 -0.009 0.000 0.264 211 M C 1.949 178.271 176.300 0.036 0.000 1.063 211 M CA 1.548 56.914 55.300 0.110 0.000 1.119 211 M CB -0.678 31.986 32.600 0.106 0.000 1.377 211 M HN -0.027 nan 8.290 nan 0.000 0.415 212 E N 0.750 120.958 120.200 0.013 0.000 2.150 212 E HA -0.137 4.208 4.350 -0.009 0.000 0.193 212 E C 1.458 178.028 176.600 -0.050 0.000 0.985 212 E CA 1.089 57.432 56.400 -0.095 0.000 0.814 212 E CB 0.110 29.747 29.700 -0.104 0.000 0.752 212 E HN 0.472 nan 8.360 nan 0.000 0.466 213 A N 1.099 123.932 122.820 0.022 0.000 2.302 213 A HA -0.002 4.313 4.320 -0.009 0.000 0.219 213 A C 0.262 177.864 177.584 0.030 0.000 1.243 213 A CA -0.103 51.955 52.037 0.035 0.000 0.856 213 A CB -0.138 18.912 19.000 0.083 0.000 0.893 213 A HN 0.184 nan 8.150 nan 0.000 0.491 214 D N 0.479 120.889 120.400 0.016 0.000 2.533 214 D HA 0.025 4.659 4.640 -0.009 0.000 0.236 214 D C 0.867 177.170 176.300 0.004 0.000 1.137 214 D CA 0.516 54.522 54.000 0.010 0.000 0.867 214 D CB 0.739 41.538 40.800 -0.001 0.000 1.170 214 D HN 0.073 nan 8.370 nan 0.000 0.474 215 K N 2.647 123.055 120.400 0.012 0.000 2.360 215 K HA 0.069 4.384 4.320 -0.009 0.000 0.196 215 K C 1.002 177.611 176.600 0.017 0.000 1.049 215 K CA 0.268 56.564 56.287 0.014 0.000 1.049 215 K CB 0.582 33.095 32.500 0.022 0.000 0.881 215 K HN 0.428 nan 8.250 nan 0.000 0.542 216 V N -2.491 117.434 119.914 0.018 0.000 3.121 216 V HA 0.499 4.614 4.120 -0.009 0.000 0.344 216 V C 0.842 176.936 176.094 0.000 0.000 1.390 216 V CA 0.021 62.332 62.300 0.019 0.000 1.177 216 V CB 0.291 32.138 31.823 0.040 0.000 1.163 216 V HN 0.005 nan 8.190 nan 0.000 0.484 217 A N 0.217 123.033 122.820 -0.007 0.000 2.594 217 A HA 0.676 4.990 4.320 -0.009 0.000 0.287 217 A C 1.798 179.371 177.584 -0.019 0.000 1.227 217 A CA 0.493 52.521 52.037 -0.015 0.000 0.952 217 A CB -0.170 18.820 19.000 -0.017 0.000 1.161 217 A HN 0.618 nan 8.150 nan 0.000 0.524 218 G N 2.125 110.915 108.800 -0.017 0.000 2.491 218 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.218 218 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.218 218 G C -0.051 174.834 174.900 -0.025 0.000 1.180 218 G CA 1.523 46.611 45.100 -0.021 0.000 0.774 218 G HN 0.513 nan 8.290 nan 0.000 0.562 219 P HA 0.152 nan 4.420 nan 0.000 0.245 219 P C 0.924 178.208 177.300 -0.027 0.000 1.212 219 P CA 0.385 63.470 63.100 -0.025 0.000 0.774 219 P CB 0.129 31.817 31.700 -0.021 0.000 0.999 220 L N -1.288 119.918 121.223 -0.027 0.000 2.591 220 L HA 0.234 4.569 4.340 -0.009 0.000 0.197 220 L C 2.442 179.295 176.870 -0.028 0.000 1.537 220 L CA -0.518 54.306 54.840 -0.027 0.000 3.045 220 L CB -1.054 40.990 42.059 -0.025 0.000 2.859 220 L HN -0.282 nan 8.230 nan 0.000 0.957 221 L N -0.147 121.063 121.223 -0.022 0.000 2.141 221 L HA -0.095 4.239 4.340 -0.009 0.000 0.209 221 L C 2.732 179.581 176.870 -0.036 0.000 1.094 221 L CA 1.107 55.936 54.840 -0.018 0.000 0.763 221 L CB -0.449 41.614 42.059 0.007 0.000 0.908 221 L HN 0.367 nan 8.230 nan 0.000 0.437 222 R N -0.027 120.451 120.500 -0.038 0.000 2.152 222 R HA -0.129 4.205 4.340 -0.009 0.000 0.232 222 R C 2.469 178.732 176.300 -0.061 0.000 1.117 222 R CA 1.499 57.570 56.100 -0.049 0.000 0.981 222 R CB -0.323 29.951 30.300 -0.044 0.000 0.870 222 R HN 0.446 nan 8.270 nan 0.000 0.451 223 S N -0.299 115.368 115.700 -0.056 0.000 2.515 223 S HA 0.039 4.503 4.470 -0.009 0.000 0.231 223 S C 1.703 176.254 174.600 -0.082 0.000 0.987 223 S CA 0.707 58.870 58.200 -0.061 0.000 0.936 223 S CB 0.421 63.591 63.200 -0.049 0.000 0.766 223 S HN 0.313 nan 8.310 nan 0.000 0.528 224 A N 0.141 122.904 122.820 -0.095 0.000 2.390 224 A HA 0.565 4.879 4.320 -0.009 0.000 0.232 224 A C 0.410 177.874 177.584 -0.200 0.000 1.233 224 A CA -0.444 51.515 52.037 -0.130 0.000 0.907 224 A CB -0.124 18.811 19.000 -0.108 0.000 0.967 224 A HN 0.466 nan 8.150 nan 0.000 0.512 225 L N 1.770 122.879 121.223 -0.190 0.000 2.367 225 L HA 0.423 4.758 4.340 -0.009 0.000 0.275 225 L C -2.316 174.347 176.870 -0.344 0.000 1.129 225 L CA -1.535 53.139 54.840 -0.276 0.000 0.839 225 L CB 0.498 42.472 42.059 -0.142 0.000 1.133 225 L HN 0.042 nan 8.230 nan 0.000 0.453 226 P HA 0.263 nan 4.420 nan 0.000 0.272 226 P C -1.138 176.026 177.300 -0.227 0.000 1.230 226 P CA -0.506 62.301 63.100 -0.487 0.000 0.788 226 P CB 0.560 31.795 31.700 -0.774 0.000 0.949 227 A N 1.403 124.165 122.820 -0.097 0.000 2.540 227 A HA 0.410 4.724 4.320 -0.009 0.000 0.239 227 A C 1.496 179.154 177.584 0.123 0.000 1.061 227 A CA 0.817 52.858 52.037 0.007 0.000 0.758 227 A CB -1.366 17.633 19.000 -0.001 0.000 0.991 227 A HN 0.896 nan 8.150 nan 0.000 0.502 228 G N 0.769 109.650 108.800 0.136 0.000 2.241 228 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.244 228 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.244 228 G C 0.053 175.088 174.900 0.226 0.000 0.998 228 G CA 0.314 45.511 45.100 0.162 0.000 0.621 228 G HN 0.760 nan 8.290 nan 0.000 0.519 229 W N 0.336 121.609 121.300 -0.044 0.000 2.129 229 W HA 0.710 5.361 4.660 -0.015 0.000 0.349 229 W C 0.473 177.008 176.519 0.027 0.000 1.279 229 W CA -0.963 56.359 57.345 -0.039 0.000 1.306 229 W CB 0.162 29.552 29.460 -0.117 0.000 1.140 229 W HN 0.118 nan 8.180 nan 0.000 0.613 230 F N 3.609 123.606 119.950 0.078 0.000 2.422 230 F HA 0.661 5.182 4.527 -0.010 0.000 0.333 230 F C -0.805 175.043 175.800 0.080 0.000 1.095 230 F CA -1.298 56.729 58.000 0.045 0.000 1.038 230 F CB 0.573 39.564 39.000 -0.014 0.000 1.156 230 F HN 0.155 nan 8.300 nan 0.000 0.483 231 I N 4.721 124.945 120.570 -0.577 0.000 2.656 231 I HA 0.725 4.889 4.170 -0.009 0.000 0.292 231 I C -1.770 174.003 176.117 -0.572 0.000 1.144 231 I CA -0.630 60.463 61.300 -0.346 0.000 1.038 231 I CB 1.800 39.739 38.000 -0.102 0.000 1.244 231 I HN 0.810 nan 8.210 nan 0.000 0.420 232 A N 5.444 128.116 122.820 -0.247 0.000 2.343 232 A HA 0.812 5.127 4.320 -0.009 0.000 0.308 232 A C -1.553 176.030 177.584 -0.001 0.000 1.092 232 A CA -0.368 51.601 52.037 -0.112 0.000 0.751 232 A CB 1.026 20.068 19.000 0.069 0.000 1.203 232 A HN 0.744 nan 8.150 nan 0.000 0.452 233 D N 0.791 121.188 120.400 -0.004 0.000 2.759 233 D HA 0.754 5.389 4.640 -0.009 0.000 0.321 233 D C -0.996 175.310 176.300 0.009 0.000 1.267 233 D CA -0.640 53.366 54.000 0.009 0.000 0.933 233 D CB 1.057 41.853 40.800 -0.006 0.000 1.431 233 D HN 0.363 nan 8.370 nan 0.000 0.504 234 K N -0.226 120.175 120.400 0.001 0.000 2.587 234 K HA 0.507 4.822 4.320 -0.009 0.000 0.256 234 K C -1.262 175.333 176.600 -0.008 0.000 0.974 234 K CA -0.277 56.009 56.287 -0.002 0.000 0.855 234 K CB 1.464 33.965 32.500 0.003 0.000 1.292 234 K HN 0.638 nan 8.250 nan 0.000 0.444 235 S N 1.314 117.009 115.700 -0.007 0.000 2.738 235 S HA 0.941 5.406 4.470 -0.009 0.000 0.284 235 S C 0.184 174.795 174.600 0.020 0.000 1.146 235 S CA -0.349 57.848 58.200 -0.005 0.000 0.997 235 S CB 1.606 64.798 63.200 -0.013 0.000 1.081 235 S HN 0.850 nan 8.310 nan 0.000 0.553 236 G N -1.180 107.641 108.800 0.035 0.000 2.720 236 G HA2 0.722 4.676 3.960 -0.009 0.000 0.295 236 G HA3 0.722 4.676 3.960 -0.009 0.000 0.295 236 G C -1.389 173.543 174.900 0.054 0.000 1.437 236 G CA -0.381 44.758 45.100 0.064 0.000 0.886 236 G HN 1.175 nan 8.290 nan 0.000 0.509 237 A N -0.511 122.332 122.820 0.039 0.000 2.556 237 A HA 1.055 5.369 4.320 -0.009 0.000 0.294 237 A C 0.061 177.669 177.584 0.040 0.000 1.091 237 A CA -0.054 52.002 52.037 0.032 0.000 0.704 237 A CB 2.002 20.996 19.000 -0.011 0.000 1.300 237 A HN 2.245 nan 8.150 nan 0.000 0.406 241 R N 0.060 120.579 120.500 0.031 0.000 3.405 241 R HA -0.256 4.079 4.340 -0.009 0.000 0.258 241 R C 0.650 176.977 176.300 0.045 0.000 1.030 241 R CA 0.866 56.986 56.100 0.034 0.000 0.691 241 R CB -2.048 28.271 30.300 0.031 0.000 1.093 241 R HN 1.008 nan 8.270 nan 0.000 0.448 242 G N -0.983 107.842 108.800 0.042 0.000 2.155 242 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.257 242 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.257 242 G C 0.160 175.100 174.900 0.066 0.000 0.983 242 G CA 0.368 45.497 45.100 0.048 0.000 0.676 242 G HN 0.454 nan 8.290 nan 0.000 0.528 243 S N -0.377 115.369 115.700 0.075 0.000 2.549 243 S HA 0.612 5.077 4.470 -0.009 0.000 0.283 243 S C 0.418 175.075 174.600 0.095 0.000 1.320 243 S CA 0.351 58.613 58.200 0.104 0.000 1.058 243 S CB 1.682 64.945 63.200 0.105 0.000 0.882 243 S HN 0.801 nan 8.310 nan 0.000 0.498 244 R N 0.534 121.104 120.500 0.116 0.000 2.629 244 R HA 0.662 4.997 4.340 -0.009 0.000 0.266 244 R C -0.652 175.714 176.300 0.110 0.000 1.051 244 R CA -0.066 56.086 56.100 0.087 0.000 0.895 244 R CB 1.502 31.830 30.300 0.047 0.000 1.246 244 R HN 0.856 nan 8.270 nan 0.000 0.459 245 G N 1.966 110.808 108.800 0.070 0.000 2.576 245 G HA2 0.607 4.562 3.960 -0.009 0.000 0.290 245 G HA3 0.607 4.562 3.960 -0.009 0.000 0.290 245 G C -1.882 172.947 174.900 -0.119 0.000 1.442 245 G CA -0.460 44.620 45.100 -0.033 0.000 0.792 245 G HN 0.650 nan 8.290 nan 0.000 0.491 246 I N 0.197 120.610 120.570 -0.261 0.000 2.775 246 I HA 0.649 4.814 4.170 -0.009 0.000 0.295 246 I C -1.123 174.859 176.117 -0.225 0.000 1.287 246 I CA -1.332 59.866 61.300 -0.169 0.000 1.029 246 I CB 2.133 40.079 38.000 -0.090 0.000 1.282 246 I HN 0.709 nan 8.210 nan 0.000 0.426 247 I N 4.445 124.939 120.570 -0.126 0.000 2.569 247 I HA 1.002 5.166 4.170 -0.009 0.000 0.296 247 I C -0.894 175.212 176.117 -0.019 0.000 1.028 247 I CA -0.482 60.768 61.300 -0.085 0.000 1.082 247 I CB 1.915 39.896 38.000 -0.031 0.000 1.264 247 I HN 0.658 nan 8.210 nan 0.000 0.429 248 A N 3.844 126.671 122.820 0.011 0.000 2.589 248 A HA 0.885 5.199 4.320 -0.009 0.000 0.296 248 A C -1.298 176.345 177.584 0.098 0.000 1.062 248 A CA -0.483 51.587 52.037 0.054 0.000 0.686 248 A CB 1.636 20.671 19.000 0.059 0.000 1.282 248 A HN 1.281 nan 8.150 nan 0.000 0.404 249 A N 1.395 124.302 122.820 0.145 0.000 2.318 249 A HA 0.827 5.142 4.320 -0.009 0.000 0.317 249 A C -0.480 177.284 177.584 0.300 0.000 1.159 249 A CA -0.293 51.867 52.037 0.206 0.000 0.799 249 A CB 0.359 19.491 19.000 0.220 0.000 1.194 249 A HN 2.176 nan 8.150 nan 0.000 0.479 250 L N 0.258 121.676 121.223 0.326 0.000 2.479 250 L HA 1.079 5.414 4.340 -0.009 0.000 0.255 250 L C -0.277 176.786 176.870 0.323 0.000 1.026 250 L CA -0.572 54.489 54.840 0.368 0.000 0.842 250 L CB 2.075 44.325 42.059 0.318 0.000 1.444 250 L HN 1.280 nan 8.230 nan 0.000 0.409 251 G N 0.131 109.003 108.800 0.121 0.000 2.387 251 G HA2 0.518 4.473 3.960 -0.009 0.000 0.294 251 G HA3 0.518 4.473 3.960 -0.009 0.000 0.294 251 G C -3.421 170.934 174.900 -0.908 0.000 1.509 251 G CA -0.635 44.286 45.100 -0.298 0.000 0.806 251 G HN 0.549 nan 8.290 nan 0.000 0.546 255 G N 1.541 110.300 108.800 -0.069 0.000 2.166 255 G HA2 -0.335 3.620 3.960 -0.009 0.000 0.260 255 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.260 255 G C 0.188 175.062 174.900 -0.043 0.000 0.986 255 G CA 0.697 45.821 45.100 0.041 0.000 0.683 255 G HN 0.338 nan 8.290 nan 0.000 0.527 256 K N 0.553 120.851 120.400 -0.169 0.000 2.375 256 K HA 0.540 4.855 4.320 -0.009 0.000 0.249 256 K C -2.788 173.606 176.600 -0.342 0.000 0.942 256 K CA -2.185 53.891 56.287 -0.351 0.000 0.806 256 K CB 3.093 35.450 32.500 -0.239 0.000 1.227 256 K HN 0.003 nan 8.250 nan 0.000 0.430 257 P HA 0.034 nan 4.420 nan 0.000 0.275 257 P C -0.182 177.093 177.300 -0.042 0.000 1.227 257 P CA -0.186 62.833 63.100 -0.135 0.000 0.781 257 P CB 1.140 32.760 31.700 -0.134 0.000 0.906 258 S N 1.660 117.412 115.700 0.088 0.000 2.820 258 S HA 0.267 4.732 4.470 -0.009 0.000 0.265 258 S C 0.431 175.093 174.600 0.103 0.000 1.043 258 S CA -0.514 57.734 58.200 0.081 0.000 1.245 258 S CB 0.311 63.570 63.200 0.097 0.000 1.187 258 S HN 0.419 nan 8.310 nan 0.000 0.673 259 R N 0.095 120.701 120.500 0.175 0.000 2.774 259 R HA 0.652 4.987 4.340 -0.009 0.000 0.272 259 R C -1.624 174.749 176.300 0.122 0.000 1.000 259 R CA -0.688 55.467 56.100 0.093 0.000 0.906 259 R CB 1.661 31.958 30.300 -0.005 0.000 1.227 259 R HN 0.171 nan 8.270 nan 0.000 0.468 260 I N 1.562 122.164 120.570 0.053 0.000 2.441 260 I HA 0.406 4.570 4.170 -0.009 0.000 0.295 260 I C -0.613 175.508 176.117 0.007 0.000 0.994 260 I CA -0.999 60.330 61.300 0.047 0.000 1.144 260 I CB 2.103 40.116 38.000 0.021 0.000 1.314 260 I HN 0.153 nan 8.210 nan 0.000 0.445 261 V N 6.891 126.812 119.914 0.013 0.000 2.604 261 V HA 0.493 4.607 4.120 -0.009 0.000 0.305 261 V C -0.445 175.594 176.094 -0.091 0.000 1.043 261 V CA -0.636 61.634 62.300 -0.050 0.000 0.888 261 V CB 2.402 34.260 31.823 0.057 0.000 0.995 261 V HN 0.373 nan 8.190 nan 0.000 0.429 262 V N 6.142 125.950 119.914 -0.177 0.000 2.588 262 V HA 0.603 4.717 4.120 -0.009 0.000 0.304 262 V C -0.611 175.338 176.094 -0.241 0.000 1.042 262 V CA -0.391 61.781 62.300 -0.213 0.000 0.877 262 V CB 1.941 33.678 31.823 -0.142 0.000 0.996 262 V HN 0.705 nan 8.190 nan 0.000 0.425 263 I N 4.998 125.370 120.570 -0.330 0.000 2.534 263 I HA 0.550 4.715 4.170 -0.009 0.000 0.288 263 I C -1.495 174.359 176.117 -0.439 0.000 1.077 263 I CA -0.531 60.641 61.300 -0.213 0.000 1.051 263 I CB 2.095 40.070 38.000 -0.042 0.000 1.234 263 I HN 0.462 nan 8.210 nan 0.000 0.425 264 Y N 2.970 123.105 120.300 -0.276 0.000 2.545 264 Y HA 0.713 5.258 4.550 -0.009 0.000 0.348 264 Y C 0.194 175.852 175.900 -0.404 0.000 1.002 264 Y CA -0.798 57.080 58.100 -0.370 0.000 1.039 264 Y CB 2.526 40.638 38.460 -0.579 0.000 1.271 264 Y HN 0.429 nan 8.280 nan 0.000 0.467 265 T N 0.553 115.149 114.554 0.070 0.000 2.894 265 T HA 0.682 5.027 4.350 -0.009 0.000 0.309 265 T C -1.478 173.384 174.700 0.270 0.000 1.208 265 T CA -0.351 61.855 62.100 0.177 0.000 1.016 265 T CB 1.692 70.623 68.868 0.104 0.000 1.192 265 T HN 0.726 nan 8.240 nan 0.000 0.491 266 T N 0.663 115.392 114.554 0.292 0.000 2.886 266 T HA 0.580 4.925 4.350 -0.009 0.000 0.330 266 T C 0.665 175.449 174.700 0.140 0.000 1.488 266 T CA 0.962 63.183 62.100 0.201 0.000 1.054 266 T CB 0.763 69.757 68.868 0.210 0.000 1.348 266 T HN 1.815 nan 8.240 nan 0.000 0.489 267 G N 1.837 110.692 108.800 0.091 0.000 2.213 267 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.236 267 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.236 267 G C 0.456 175.391 174.900 0.057 0.000 0.991 267 G CA 0.553 45.691 45.100 0.064 0.000 0.629 267 G HN 1.206 nan 8.290 nan 0.000 0.517 268 S N -0.152 115.585 115.700 0.063 0.000 2.579 268 S HA 0.429 4.894 4.470 -0.009 0.000 0.275 268 S C 1.279 175.901 174.600 0.037 0.000 1.345 268 S CA 0.636 58.865 58.200 0.048 0.000 1.031 268 S CB 0.977 64.206 63.200 0.048 0.000 0.892 268 S HN 0.417 nan 8.310 nan 0.000 0.529 269 Q N 1.584 121.402 119.800 0.029 0.000 2.360 269 Q HA 0.287 4.621 4.340 -0.009 0.000 0.202 269 Q C 0.512 176.524 176.000 0.019 0.000 0.915 269 Q CA -0.185 55.632 55.803 0.022 0.000 0.943 269 Q CB 0.394 29.144 28.738 0.019 0.000 1.064 269 Q HN 0.726 nan 8.270 nan 0.000 0.511 270 A N 1.120 123.952 122.820 0.020 0.000 2.313 270 A HA 0.343 4.658 4.320 -0.009 0.000 0.261 270 A C 0.595 178.186 177.584 0.012 0.000 1.090 270 A CA -0.419 51.627 52.037 0.015 0.000 0.807 270 A CB 0.253 19.261 19.000 0.014 0.000 1.055 270 A HN 0.284 nan 8.150 nan 0.000 0.492 271 T N -1.033 113.526 114.554 0.008 0.000 2.813 271 T HA 0.235 4.580 4.350 -0.009 0.000 0.297 271 T C 1.083 175.785 174.700 0.004 0.000 1.036 271 T CA 0.447 62.550 62.100 0.005 0.000 1.044 271 T CB 0.267 69.136 68.868 0.002 0.000 0.993 271 T HN 0.597 nan 8.240 nan 0.000 0.535 272 M N 0.996 120.597 119.600 0.001 0.000 2.106 272 M HA -0.113 4.362 4.480 -0.009 0.000 0.259 272 M C 1.481 177.778 176.300 -0.005 0.000 1.068 272 M CA 1.830 57.129 55.300 -0.003 0.000 1.100 272 M CB -1.048 31.547 32.600 -0.009 0.000 1.351 272 M HN 0.710 nan 8.290 nan 0.000 0.404 273 D N -0.205 120.192 120.400 -0.006 0.000 2.218 273 D HA -0.142 4.493 4.640 -0.009 0.000 0.204 273 D C 1.894 178.188 176.300 -0.009 0.000 0.976 273 D CA 1.295 55.290 54.000 -0.008 0.000 0.853 273 D CB -0.214 40.581 40.800 -0.008 0.000 0.939 273 D HN 0.599 nan 8.370 nan 0.000 0.481 274 E N 0.221 120.418 120.200 -0.005 0.000 2.112 274 E HA -0.017 4.327 4.350 -0.009 0.000 0.190 274 E C 2.181 178.777 176.600 -0.006 0.000 0.979 274 E CA 0.289 56.686 56.400 -0.006 0.000 0.814 274 E CB 0.179 29.878 29.700 -0.002 0.000 0.762 274 E HN 0.155 nan 8.360 nan 0.000 0.460 275 R N 0.724 121.224 120.500 -0.001 0.000 2.075 275 R HA -0.063 4.272 4.340 -0.009 0.000 0.232 275 R C 2.037 178.332 176.300 -0.008 0.000 1.126 275 R CA 1.123 57.223 56.100 0.000 0.000 0.963 275 R CB -0.088 30.218 30.300 0.009 0.000 0.858 275 R HN 0.094 nan 8.270 nan 0.000 0.435 276 N N 0.681 119.374 118.700 -0.011 0.000 2.120 276 N HA -0.147 4.588 4.740 -0.009 0.000 0.188 276 N C 1.654 177.152 175.510 -0.021 0.000 1.024 276 N CA 1.278 54.318 53.050 -0.017 0.000 0.852 276 N CB -0.198 38.279 38.487 -0.017 0.000 1.003 276 N HN 0.193 nan 8.380 nan 0.000 0.424 277 R N 0.440 120.928 120.500 -0.021 0.000 2.096 277 R HA -0.001 4.334 4.340 -0.009 0.000 0.235 277 R C 1.902 178.184 176.300 -0.030 0.000 1.127 277 R CA 0.868 56.952 56.100 -0.025 0.000 0.968 277 R CB -0.024 30.262 30.300 -0.023 0.000 0.861 277 R HN 0.303 nan 8.270 nan 0.000 0.440 278 Q N 0.383 120.165 119.800 -0.029 0.000 2.172 278 Q HA -0.054 4.280 4.340 -0.009 0.000 0.200 278 Q C 2.167 178.139 176.000 -0.047 0.000 0.964 278 Q CA 1.118 56.897 55.803 -0.039 0.000 0.855 278 Q CB 0.001 28.718 28.738 -0.035 0.000 0.918 278 Q HN 0.423 nan 8.270 nan 0.000 0.444 279 I N 0.644 121.192 120.570 -0.037 0.000 2.252 279 I HA -0.241 3.924 4.170 -0.009 0.000 0.245 279 I C 2.300 178.396 176.117 -0.035 0.000 1.102 279 I CA 1.002 62.281 61.300 -0.036 0.000 1.385 279 I CB -0.379 37.604 38.000 -0.029 0.000 1.064 279 I HN 0.048 nan 8.210 nan 0.000 0.414 280 A N 0.273 123.072 122.820 -0.035 0.000 1.933 280 A HA -0.186 4.128 4.320 -0.009 0.000 0.218 280 A C 2.208 179.766 177.584 -0.044 0.000 1.175 280 A CA 1.472 53.486 52.037 -0.038 0.000 0.628 280 A CB -0.357 18.620 19.000 -0.039 0.000 0.814 280 A HN 0.341 nan 8.150 nan 0.000 0.444 281 E N -0.180 119.991 120.200 -0.049 0.000 2.152 281 E HA -0.053 4.292 4.350 -0.009 0.000 0.192 281 E C 1.934 178.496 176.600 -0.062 0.000 0.983 281 E CA 0.648 57.016 56.400 -0.054 0.000 0.818 281 E CB -0.300 29.368 29.700 -0.053 0.000 0.758 281 E HN 0.742 nan 8.360 nan 0.000 0.467 282 I N 0.790 121.314 120.570 -0.076 0.000 2.226 282 I HA -0.183 3.982 4.170 -0.009 0.000 0.245 282 I C 2.488 178.579 176.117 -0.043 0.000 1.100 282 I CA 1.247 62.483 61.300 -0.107 0.000 1.374 282 I CB -0.567 37.340 38.000 -0.153 0.000 1.057 282 I HN 0.104 nan 8.210 nan 0.000 0.413 283 G N 0.674 109.467 108.800 -0.012 0.000 2.446 283 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.217 283 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.217 283 G C 1.868 176.765 174.900 -0.006 0.000 1.168 283 G CA 0.909 46.020 45.100 0.018 0.000 0.771 283 G HN 0.497 nan 8.290 nan 0.000 0.551 284 A N 0.560 123.354 122.820 -0.042 0.000 1.940 284 A HA 0.001 4.315 4.320 -0.009 0.000 0.219 284 A C 2.714 180.268 177.584 -0.051 0.000 1.176 284 A CA 2.314 54.310 52.037 -0.068 0.000 0.631 284 A CB -0.587 18.369 19.000 -0.074 0.000 0.814 284 A HN 0.327 nan 8.150 nan 0.000 0.446 285 S N -0.358 115.334 115.700 -0.013 0.000 2.355 285 S HA -0.096 4.369 4.470 -0.009 0.000 0.222 285 S C 1.897 176.576 174.600 0.130 0.000 1.031 285 S CA 1.116 59.346 58.200 0.050 0.000 0.993 285 S CB -0.404 62.828 63.200 0.054 0.000 0.859 285 S HN 0.544 nan 8.310 nan 0.000 0.453 286 L N 1.746 123.049 121.223 0.134 0.000 2.042 286 L HA -0.112 4.223 4.340 -0.009 0.000 0.210 286 L C 1.882 178.945 176.870 0.321 0.000 1.076 286 L CA 1.892 56.879 54.840 0.244 0.000 0.749 286 L CB -0.810 41.407 42.059 0.263 0.000 0.893 286 L HN 0.263 nan 8.230 nan 0.000 0.432 287 I N 0.327 121.002 120.570 0.174 0.000 2.233 287 I HA -0.269 3.896 4.170 -0.009 0.000 0.243 287 I C 2.559 178.692 176.117 0.027 0.000 1.093 287 I CA 1.136 62.479 61.300 0.071 0.000 1.380 287 I CB -1.102 36.760 38.000 -0.231 0.000 1.067 287 I HN 0.349 nan 8.210 nan 0.000 0.413 288 K N 0.393 120.730 120.400 -0.104 0.000 2.074 288 K HA -0.208 4.107 4.320 -0.009 0.000 0.209 288 K C 1.548 177.964 176.600 -0.306 0.000 1.048 288 K CA 1.449 57.578 56.287 -0.262 0.000 0.926 288 K CB -0.047 32.194 32.500 -0.431 0.000 0.713 288 K HN 0.411 nan 8.250 nan 0.000 0.444 289 H N -1.035 118.059 119.070 0.042 0.000 2.519 289 H HA -0.018 4.535 4.556 -0.005 0.000 0.289 289 H C 0.373 175.808 175.328 0.179 0.000 1.040 289 H CA -0.279 55.770 56.048 0.003 0.000 1.165 289 H CB -0.261 29.391 29.762 -0.183 0.000 1.462 289 H HN 0.322 nan 8.280 nan 0.000 0.555 290 W N 0.000 121.383 121.300 0.138 0.000 2.388 290 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 290 W CA 0.000 57.457 57.345 0.186 0.000 1.226 290 W CB 0.000 29.628 29.460 0.279 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535