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 2fn7_1_B DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXNDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.305 176.300 0.008 0.000 1.140 17 M CA 0.000 55.305 55.300 0.008 0.000 0.988 17 M CB 0.000 32.606 32.600 0.011 0.000 1.302 18 I N 3.949 124.524 120.570 0.008 0.000 2.395 18 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 18 I C 0.088 176.213 176.117 0.013 0.000 1.023 18 I CA -0.076 61.229 61.300 0.008 0.000 1.350 18 I CB 1.150 39.154 38.000 0.007 0.000 1.409 18 I HN 0.642 nan 8.210 nan 0.000 0.507 19 E N 5.450 125.660 120.200 0.016 0.000 2.312 19 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 19 E C -0.430 176.184 176.600 0.023 0.000 0.894 19 E CA -0.959 55.454 56.400 0.021 0.000 0.773 19 E CB 2.039 31.756 29.700 0.027 0.000 1.241 19 E HN 0.364 nan 8.360 nan 0.000 0.432 20 R N 1.299 121.814 120.500 0.026 0.000 2.643 20 R HA 0.187 4.527 4.340 -0.000 0.000 0.270 20 R C 0.368 176.690 176.300 0.036 0.000 1.061 20 R CA -0.418 55.699 56.100 0.028 0.000 1.107 20 R CB 0.548 30.866 30.300 0.029 0.000 0.999 20 R HN 0.107 nan 8.270 nan 0.000 0.460 21 R N 2.214 122.737 120.500 0.038 0.000 2.641 21 R HA 0.144 4.484 4.340 -0.000 0.000 0.269 21 R C -0.028 176.308 176.300 0.060 0.000 1.074 21 R CA 0.014 56.145 56.100 0.053 0.000 1.133 21 R CB 0.382 30.714 30.300 0.053 0.000 1.029 21 R HN 0.511 nan 8.270 nan 0.000 0.488 22 K N 2.334 122.779 120.400 0.076 0.000 2.471 22 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 22 K C -1.060 175.588 176.600 0.080 0.000 0.938 22 K CA -0.446 55.883 56.287 0.070 0.000 0.796 22 K CB 1.155 33.695 32.500 0.067 0.000 1.161 22 K HN 0.482 nan 8.250 nan 0.000 0.425 23 I N 3.227 123.838 120.570 0.068 0.000 2.447 23 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 23 I C -0.521 175.625 176.117 0.050 0.000 1.023 23 I CA -0.923 60.416 61.300 0.065 0.000 1.083 23 I CB 2.026 40.066 38.000 0.067 0.000 1.245 23 I HN 0.678 nan 8.210 nan 0.000 0.434 24 A N 6.586 129.430 122.820 0.040 0.000 2.274 24 A HA 0.708 5.028 4.320 -0.000 0.000 0.309 24 A C -0.541 177.054 177.584 0.019 0.000 1.226 24 A CA -0.424 51.633 52.037 0.034 0.000 0.853 24 A CB 0.902 19.921 19.000 0.031 0.000 1.146 24 A HN 0.455 nan 8.150 nan 0.000 0.518 25 V N 4.902 124.836 119.914 0.034 0.000 2.328 25 V HA 0.228 4.348 4.120 -0.000 0.000 0.278 25 V C -0.427 175.700 176.094 0.054 0.000 1.021 25 V CA -0.458 61.856 62.300 0.025 0.000 0.838 25 V CB 1.037 32.877 31.823 0.028 0.000 0.999 25 V HN 0.687 nan 8.190 nan 0.000 0.447 26 I N 4.683 125.269 120.570 0.027 0.000 2.291 26 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 26 I C 0.841 177.007 176.117 0.082 0.000 1.064 26 I CA 0.158 61.497 61.300 0.064 0.000 1.269 26 I CB 0.210 38.202 38.000 -0.013 0.000 1.418 26 I HN 0.873 nan 8.210 nan 0.000 0.485 27 G N 4.176 113.058 108.800 0.136 0.000 3.448 27 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 27 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 27 G C -0.165 174.744 174.900 0.016 0.000 1.151 27 G CA -0.816 44.322 45.100 0.064 0.000 1.023 27 G HN 0.502 nan 8.290 nan 0.000 0.499 28 S N 1.435 117.127 115.700 -0.014 0.000 2.526 28 S HA 0.547 5.017 4.470 -0.000 0.000 0.245 28 S C 1.440 175.998 174.600 -0.071 0.000 1.103 28 S CA 0.252 58.427 58.200 -0.042 0.000 1.095 28 S CB 0.734 63.899 63.200 -0.059 0.000 0.826 28 S HN 1.313 nan 8.310 nan 0.000 0.468 29 G N 1.164 109.919 108.800 -0.075 0.000 2.624 29 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 29 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 29 G C 0.886 175.690 174.900 -0.159 0.000 1.506 29 G CA -0.076 44.955 45.100 -0.115 0.000 1.072 29 G HN 0.212 nan 8.290 nan 0.000 0.568 30 Q N -0.707 118.944 119.800 -0.248 0.000 2.029 30 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 30 Q C 2.695 178.578 176.000 -0.196 0.000 0.999 30 Q CA 1.552 57.097 55.803 -0.431 0.000 0.857 30 Q CB -0.509 27.795 28.738 -0.723 0.000 0.926 30 Q HN 0.605 nan 8.270 nan 0.000 0.415 31 I N -0.195 120.332 120.570 -0.072 0.000 2.233 31 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 31 I C 2.398 178.521 176.117 0.010 0.000 1.093 31 I CA 0.995 62.308 61.300 0.021 0.000 1.380 31 I CB -0.743 37.276 38.000 0.031 0.000 1.067 31 I HN 0.226 nan 8.210 nan 0.000 0.413 32 G N 0.845 109.636 108.800 -0.015 0.000 2.446 32 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 32 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 32 G C 1.097 175.999 174.900 0.003 0.000 1.168 32 G CA 0.745 45.843 45.100 -0.004 0.000 0.771 32 G HN 0.486 nan 8.290 nan 0.000 0.551 36 I N 1.772 122.411 120.570 0.115 0.000 2.226 36 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 36 I C 2.360 178.542 176.117 0.109 0.000 1.100 36 I CA 1.569 62.928 61.300 0.098 0.000 1.374 36 I CB -0.119 37.917 38.000 0.059 0.000 1.057 36 I HN 0.137 nan 8.210 nan 0.000 0.413 37 A N 0.142 123.024 122.820 0.104 0.000 1.902 37 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 37 A C 2.296 179.983 177.584 0.171 0.000 1.181 37 A CA 1.532 53.630 52.037 0.102 0.000 0.623 37 A CB -0.962 18.076 19.000 0.063 0.000 0.818 37 A HN 0.493 nan 8.150 nan 0.000 0.443 38 Y N 0.629 120.951 120.300 0.035 0.000 2.145 38 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 38 Y C 2.040 177.969 175.900 0.049 0.000 1.145 38 Y CA 1.301 59.428 58.100 0.044 0.000 1.148 38 Y CB -0.229 38.270 38.460 0.065 0.000 0.981 38 Y HN 0.239 nan 8.280 nan 0.000 0.507 39 I N -1.015 119.630 120.570 0.126 0.000 2.202 39 I HA -0.213 3.956 4.170 -0.000 0.000 0.242 39 I C 2.579 178.703 176.117 0.010 0.000 1.091 39 I CA 1.018 62.318 61.300 -0.001 0.000 1.368 39 I CB -1.662 36.364 38.000 0.043 0.000 1.058 39 I HN 0.069 nan 8.210 nan 0.000 0.410 40 V N 1.460 121.405 119.914 0.051 0.000 2.324 40 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 40 V C 2.654 178.771 176.094 0.037 0.000 1.060 40 V CA 2.189 64.516 62.300 0.046 0.000 1.042 40 V CB -1.469 30.389 31.823 0.059 0.000 0.650 40 V HN 0.534 nan 8.190 nan 0.000 0.450 41 G N -0.544 108.286 108.800 0.051 0.000 2.404 41 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 41 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 41 G C 1.606 176.516 174.900 0.017 0.000 1.174 41 G CA 1.049 46.178 45.100 0.048 0.000 0.780 41 G HN 0.518 nan 8.290 nan 0.000 0.537 42 K N 0.346 120.732 120.400 -0.024 0.000 2.074 42 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 42 K C 1.484 178.058 176.600 -0.042 0.000 1.048 42 K CA 1.780 58.024 56.287 -0.071 0.000 0.926 42 K CB -0.139 32.248 32.500 -0.188 0.000 0.713 42 K HN 0.131 nan 8.250 nan 0.000 0.444 43 D N 0.432 120.814 120.400 -0.029 0.000 2.349 43 D HA -0.077 4.563 4.640 -0.000 0.000 0.224 43 D C 0.087 176.387 176.300 -0.000 0.000 1.029 43 D CA 0.422 54.413 54.000 -0.015 0.000 0.879 43 D CB -0.327 40.468 40.800 -0.008 0.000 0.906 43 D HN 0.347 nan 8.370 nan 0.000 0.528 44 N N 0.052 118.756 118.700 0.007 0.000 2.721 44 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 44 N C 0.690 176.210 175.510 0.018 0.000 1.072 44 N CA 0.147 53.206 53.050 0.014 0.000 0.710 44 N CB -1.272 37.222 38.487 0.010 0.000 0.993 44 N HN 0.236 nan 8.380 nan 0.000 0.547 45 L N -1.520 119.717 121.223 0.022 0.000 2.313 45 L HA 0.482 4.822 4.340 -0.000 0.000 0.214 45 L C 0.824 177.716 176.870 0.037 0.000 1.119 45 L CA 1.762 56.619 54.840 0.028 0.000 0.809 45 L CB -0.104 41.975 42.059 0.035 0.000 0.933 45 L HN 0.438 nan 8.230 nan 0.000 0.449 46 A N -2.206 120.638 122.820 0.040 0.000 2.456 46 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 46 A C -1.430 176.180 177.584 0.043 0.000 1.057 46 A CA -0.727 51.337 52.037 0.045 0.000 0.623 46 A CB -0.088 18.947 19.000 0.060 0.000 1.338 46 A HN 0.004 nan 8.150 nan 0.000 0.464 50 V N 5.648 125.585 119.914 0.039 0.000 2.350 50 V HA 0.504 4.624 4.120 -0.000 0.000 0.285 50 V C -0.265 175.858 176.094 0.048 0.000 1.014 50 V CA -0.399 61.924 62.300 0.039 0.000 0.831 50 V CB 1.631 33.482 31.823 0.048 0.000 1.000 50 V HN 0.663 nan 8.190 nan 0.000 0.433 51 L N 5.901 127.142 121.223 0.029 0.000 2.255 51 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 51 L C -0.621 176.265 176.870 0.026 0.000 1.046 51 L CA -0.147 54.709 54.840 0.026 0.000 0.816 51 L CB 0.895 42.946 42.059 -0.014 0.000 1.197 51 L HN 0.562 nan 8.230 nan 0.000 0.427 52 F N 4.054 123.942 119.950 -0.103 0.000 2.427 52 F HA 0.499 5.026 4.527 -0.000 0.000 0.346 52 F C -0.249 175.463 175.800 -0.147 0.000 1.120 52 F CA -0.147 57.758 58.000 -0.160 0.000 1.033 52 F CB 0.975 39.843 39.000 -0.220 0.000 1.126 52 F HN 0.402 nan 8.300 nan 0.000 0.462 53 D N 5.586 125.625 120.400 -0.602 0.000 2.655 53 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 53 D C 0.335 176.316 176.300 -0.532 0.000 1.229 53 D CA -0.335 53.462 54.000 -0.339 0.000 0.807 53 D CB 2.148 42.838 40.800 -0.184 0.000 1.514 53 D HN 0.556 nan 8.370 nan 0.000 0.444 54 I N -0.471 119.944 120.570 -0.260 0.000 3.228 54 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 54 I C 0.631 176.650 176.117 -0.163 0.000 1.221 54 I CA 0.330 61.497 61.300 -0.221 0.000 1.458 54 I CB -0.967 37.002 38.000 -0.052 0.000 1.105 54 I HN 0.228 nan 8.210 nan 0.000 0.445 55 A N 3.984 126.725 122.820 -0.132 0.000 2.488 55 A HA 0.181 4.500 4.320 -0.000 0.000 0.249 55 A C 0.531 178.039 177.584 -0.126 0.000 1.083 55 A CA -0.346 51.629 52.037 -0.105 0.000 0.768 55 A CB -0.159 18.790 19.000 -0.084 0.000 1.017 55 A HN 0.492 nan 8.150 nan 0.000 0.496 56 E N 2.431 122.571 120.200 -0.101 0.000 2.417 56 E HA 0.272 4.622 4.350 -0.000 0.000 0.261 56 E C 1.043 177.588 176.600 -0.091 0.000 1.000 56 E CA 0.479 56.821 56.400 -0.097 0.000 0.919 56 E CB -0.178 29.479 29.700 -0.072 0.000 0.955 56 E HN 1.672 nan 8.360 nan 0.000 0.455 57 G N 3.781 112.523 108.800 -0.098 0.000 2.435 57 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.245 57 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.245 57 G C 0.971 175.817 174.900 -0.091 0.000 1.073 57 G CA 0.322 45.370 45.100 -0.086 0.000 0.638 57 G HN 0.507 nan 8.290 nan 0.000 0.521 58 I N 2.651 123.162 120.570 -0.098 0.000 2.127 58 I HA -0.101 4.069 4.170 -0.000 0.000 0.241 58 I C 0.788 176.844 176.117 -0.102 0.000 1.075 58 I CA 2.262 63.505 61.300 -0.096 0.000 1.334 58 I CB -2.424 35.518 38.000 -0.097 0.000 1.040 58 I HN 0.282 nan 8.210 nan 0.000 0.405 59 P HA -0.144 nan 4.420 nan 0.000 0.219 59 P C 1.425 178.664 177.300 -0.103 0.000 1.150 59 P CA 1.466 64.498 63.100 -0.113 0.000 0.814 59 P CB 0.049 31.660 31.700 -0.149 0.000 0.787 60 Q N 0.160 119.897 119.800 -0.105 0.000 2.083 60 Q HA 0.027 4.367 4.340 -0.000 0.000 0.198 60 Q C 2.611 178.558 176.000 -0.087 0.000 0.969 60 Q CA 1.897 57.645 55.803 -0.091 0.000 0.838 60 Q CB -1.619 27.069 28.738 -0.084 0.000 0.900 60 Q HN 0.266 nan 8.270 nan 0.000 0.436 61 G N 0.863 109.611 108.800 -0.085 0.000 2.402 61 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 61 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 61 G C 1.275 176.115 174.900 -0.101 0.000 1.162 61 G CA 0.602 45.652 45.100 -0.083 0.000 0.777 61 G HN 0.219 nan 8.290 nan 0.000 0.539 62 K N 0.490 120.829 120.400 -0.102 0.000 2.103 62 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 62 K C 2.931 179.463 176.600 -0.115 0.000 1.052 62 K CA 0.797 57.017 56.287 -0.112 0.000 0.945 62 K CB -0.145 32.294 32.500 -0.103 0.000 0.722 62 K HN 0.249 nan 8.250 nan 0.000 0.443 63 A N 1.528 124.289 122.820 -0.099 0.000 1.933 63 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 63 A C 2.112 179.616 177.584 -0.134 0.000 1.175 63 A CA 1.219 53.203 52.037 -0.089 0.000 0.628 63 A CB -0.544 18.415 19.000 -0.068 0.000 0.814 63 A HN 0.133 nan 8.150 nan 0.000 0.444 64 L N -0.714 120.408 121.223 -0.170 0.000 2.044 64 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 64 L C 2.460 179.012 176.870 -0.531 0.000 1.075 64 L CA 1.519 56.189 54.840 -0.284 0.000 0.747 64 L CB -0.519 41.424 42.059 -0.193 0.000 0.903 64 L HN 0.389 nan 8.230 nan 0.000 0.435 65 D N 0.705 120.901 120.400 -0.341 0.000 2.117 65 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 65 D C 2.142 178.315 176.300 -0.211 0.000 0.987 65 D CA 1.446 55.273 54.000 -0.288 0.000 0.829 65 D CB 0.015 40.731 40.800 -0.140 0.000 0.961 65 D HN 0.287 nan 8.370 nan 0.000 0.460 66 I N -0.063 120.414 120.570 -0.155 0.000 2.315 66 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 66 I C 2.316 178.432 176.117 -0.002 0.000 1.117 66 I CA 0.982 62.263 61.300 -0.033 0.000 1.404 66 I CB -0.363 37.639 38.000 0.004 0.000 1.071 66 I HN 0.007 nan 8.210 nan 0.000 0.419 67 T N -0.420 114.080 114.554 -0.089 0.000 2.720 67 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 67 T C 1.644 176.379 174.700 0.057 0.000 1.037 67 T CA 1.668 63.747 62.100 -0.034 0.000 1.144 67 T CB -0.536 68.288 68.868 -0.074 0.000 0.864 67 T HN 0.509 nan 8.240 nan 0.000 0.444 68 H N 0.529 119.621 119.070 0.037 0.000 2.489 68 H HA -0.019 4.537 4.556 -0.000 0.000 0.293 68 H C 2.535 177.895 175.328 0.054 0.000 1.066 68 H CA 1.089 57.158 56.048 0.036 0.000 1.305 68 H CB 0.067 29.845 29.762 0.026 0.000 1.386 68 H HN 0.406 nan 8.280 nan 0.000 0.551 69 S N 0.018 115.824 115.700 0.177 0.000 2.501 69 S HA -0.040 4.430 4.470 -0.000 0.000 0.220 69 S C 1.975 176.651 174.600 0.126 0.000 0.997 69 S CA 0.004 58.305 58.200 0.168 0.000 0.919 69 S CB 0.098 63.450 63.200 0.253 0.000 0.778 69 S HN 0.169 nan 8.310 nan 0.000 0.523 70 M N 1.615 121.279 119.600 0.107 0.000 2.106 70 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 70 M C 2.318 178.653 176.300 0.058 0.000 1.068 70 M CA 1.258 56.602 55.300 0.074 0.000 1.100 70 M CB -1.610 31.028 32.600 0.064 0.000 1.351 70 M HN 0.419 nan 8.290 nan 0.000 0.404 71 V N 0.725 120.677 119.914 0.064 0.000 2.515 71 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 71 V C 1.825 177.943 176.094 0.041 0.000 1.058 71 V CA 1.024 63.352 62.300 0.047 0.000 1.064 71 V CB -0.325 31.525 31.823 0.045 0.000 0.675 71 V HN 0.458 nan 8.190 nan 0.000 0.461 72 M N 0.752 120.383 119.600 0.053 0.000 2.843 72 M HA 0.158 4.638 4.480 -0.000 0.000 0.201 72 M C 0.948 177.265 176.300 0.029 0.000 1.148 72 M CA 0.984 56.310 55.300 0.044 0.000 1.054 72 M CB -0.458 32.178 32.600 0.059 0.000 1.810 72 M HN 0.427 nan 8.290 nan 0.000 0.464 73 G N -0.867 107.943 108.800 0.015 0.000 5.542 73 G HA2 0.129 4.089 3.960 -0.000 0.000 0.207 73 G HA3 0.129 4.089 3.960 -0.000 0.000 0.207 73 G C -0.561 174.347 174.900 0.013 0.000 0.764 73 G CA -0.382 44.725 45.100 0.013 0.000 0.692 73 G HN 0.328 nan 8.290 nan 0.000 0.330 74 S N -0.146 115.565 115.700 0.018 0.000 2.537 74 S HA 0.601 5.071 4.470 -0.000 0.000 0.301 74 S C 1.242 175.857 174.600 0.025 0.000 1.092 74 S CA 0.471 58.682 58.200 0.018 0.000 1.048 74 S CB 1.630 64.840 63.200 0.018 0.000 1.053 74 S HN 0.514 nan 8.310 nan 0.000 0.501 75 T N 0.617 115.185 114.554 0.022 0.000 3.105 75 T HA 0.277 4.627 4.350 -0.000 0.000 0.253 75 T C 0.439 175.155 174.700 0.027 0.000 1.047 75 T CA -0.353 61.762 62.100 0.025 0.000 0.944 75 T CB -0.223 68.657 68.868 0.021 0.000 1.016 75 T HN 0.394 nan 8.240 nan 0.000 0.544 76 S N 2.416 118.133 115.700 0.028 0.000 2.546 76 S HA 0.143 4.613 4.470 -0.000 0.000 0.290 76 S C 0.189 174.808 174.600 0.032 0.000 1.290 76 S CA -0.189 58.030 58.200 0.031 0.000 1.069 76 S CB 0.476 63.697 63.200 0.035 0.000 0.846 76 S HN 0.475 nan 8.310 nan 0.000 0.495 77 K N 2.723 123.141 120.400 0.030 0.000 2.172 77 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 77 K C -1.362 175.253 176.600 0.024 0.000 1.013 77 K CA -0.451 55.852 56.287 0.026 0.000 0.913 77 K CB 0.674 33.188 32.500 0.023 0.000 1.055 77 K HN 0.378 nan 8.250 nan 0.000 0.461 78 V N 6.556 126.480 119.914 0.016 0.000 2.525 78 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 78 V C -0.227 175.862 176.094 -0.008 0.000 1.034 78 V CA -0.859 61.447 62.300 0.010 0.000 0.863 78 V CB 1.156 32.987 31.823 0.014 0.000 0.999 78 V HN 0.739 nan 8.190 nan 0.000 0.423 79 I N 1.380 121.945 120.570 -0.008 0.000 2.892 79 I HA 1.046 5.216 4.170 -0.000 0.000 0.306 79 I C 0.155 176.253 176.117 -0.032 0.000 1.078 79 I CA -0.753 60.533 61.300 -0.022 0.000 1.032 79 I CB 2.584 40.575 38.000 -0.015 0.000 1.229 79 I HN 0.625 nan 8.210 nan 0.000 0.435 80 G N 1.208 109.976 108.800 -0.054 0.000 2.420 80 G HA2 0.643 4.603 3.960 -0.000 0.000 0.331 80 G HA3 0.643 4.603 3.960 -0.000 0.000 0.331 80 G C -0.995 173.844 174.900 -0.101 0.000 1.168 80 G CA -0.460 44.593 45.100 -0.078 0.000 0.936 80 G HN 0.871 nan 8.290 nan 0.000 0.479 84 D N 0.520 120.820 120.400 -0.166 0.000 2.462 84 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 84 D C 0.470 176.855 176.300 0.141 0.000 1.122 84 D CA -0.551 53.477 54.000 0.046 0.000 0.864 84 D CB 0.559 41.340 40.800 -0.031 0.000 1.098 84 D HN 0.049 nan 8.370 nan 0.000 0.541 85 Y N 2.209 122.645 120.300 0.226 0.000 2.365 85 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 85 Y C 2.305 177.812 175.900 -0.654 0.000 1.162 85 Y CA 1.231 59.238 58.100 -0.155 0.000 1.260 85 Y CB 0.107 38.498 38.460 -0.115 0.000 0.976 85 Y HN 0.589 nan 8.280 nan 0.000 0.548 86 A N -0.397 121.990 122.820 -0.722 0.000 2.121 86 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 86 A C 1.673 179.031 177.584 -0.377 0.000 1.154 86 A CA 1.577 52.959 52.037 -1.092 0.000 0.679 86 A CB -0.340 18.341 19.000 -0.532 0.000 0.795 86 A HN 0.319 nan 8.150 nan 0.000 0.458 87 D N -0.009 120.281 120.400 -0.184 0.000 2.348 87 D HA -0.052 4.587 4.640 -0.000 0.000 0.216 87 D C 1.545 177.838 176.300 -0.012 0.000 0.970 87 D CA 1.042 55.007 54.000 -0.058 0.000 0.889 87 D CB -0.127 40.663 40.800 -0.016 0.000 0.912 87 D HN 0.784 nan 8.370 nan 0.000 0.524 88 I N -1.161 119.402 120.570 -0.013 0.000 3.810 88 I HA 0.109 4.279 4.170 -0.000 0.000 0.322 88 I C 0.544 176.715 176.117 0.091 0.000 1.288 88 I CA -0.421 60.908 61.300 0.050 0.000 1.143 88 I CB -0.036 38.005 38.000 0.068 0.000 1.012 88 I HN -0.255 nan 8.210 nan 0.000 0.423 89 S N 0.763 116.520 115.700 0.095 0.000 2.576 89 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 89 S C 1.287 175.953 174.600 0.111 0.000 1.339 89 S CA 0.235 58.534 58.200 0.165 0.000 1.039 89 S CB 1.039 64.380 63.200 0.234 0.000 0.902 89 S HN 0.979 nan 8.310 nan 0.000 0.516 90 G N 1.434 110.300 108.800 0.109 0.000 2.162 90 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 90 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 90 G C 0.202 175.154 174.900 0.087 0.000 0.976 90 G CA 0.210 45.362 45.100 0.088 0.000 0.655 90 G HN 1.045 nan 8.290 nan 0.000 0.533 91 S N 0.845 116.599 115.700 0.090 0.000 2.533 91 S HA 0.308 4.778 4.470 -0.000 0.000 0.282 91 S C 1.160 175.823 174.600 0.104 0.000 1.304 91 S CA 0.010 58.261 58.200 0.087 0.000 1.063 91 S CB 0.823 64.068 63.200 0.074 0.000 0.881 91 S HN 0.330 nan 8.310 nan 0.000 0.493 92 D N 1.569 122.045 120.400 0.127 0.000 2.249 92 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 92 D C 0.160 176.574 176.300 0.190 0.000 0.962 92 D CA 0.907 55.024 54.000 0.195 0.000 0.860 92 D CB 0.333 41.273 40.800 0.233 0.000 0.955 92 D HN 0.229 nan 8.370 nan 0.000 0.505 93 V N 0.862 120.851 119.914 0.124 0.000 2.888 93 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 93 V C -0.440 175.657 176.094 0.005 0.000 1.114 93 V CA -0.864 61.473 62.300 0.061 0.000 0.940 93 V CB 3.145 35.043 31.823 0.125 0.000 1.021 93 V HN -0.282 nan 8.190 nan 0.000 0.426 94 V N 5.064 124.931 119.914 -0.079 0.000 2.531 94 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 94 V C -0.615 175.380 176.094 -0.165 0.000 1.034 94 V CA -0.343 61.899 62.300 -0.097 0.000 0.865 94 V CB 1.893 33.646 31.823 -0.116 0.000 0.995 94 V HN 0.701 nan 8.190 nan 0.000 0.424 95 I N 5.793 126.292 120.570 -0.119 0.000 2.406 95 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 95 I C -0.604 175.435 176.117 -0.130 0.000 0.999 95 I CA -0.444 60.774 61.300 -0.137 0.000 1.124 95 I CB 1.942 39.900 38.000 -0.071 0.000 1.289 95 I HN 0.422 nan 8.210 nan 0.000 0.441 96 I N 5.596 126.055 120.570 -0.184 0.000 2.307 96 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 96 I C 1.025 177.081 176.117 -0.102 0.000 1.021 96 I CA -0.016 61.192 61.300 -0.154 0.000 1.224 96 I CB 1.380 39.228 38.000 -0.252 0.000 1.376 96 I HN 0.680 nan 8.210 nan 0.000 0.470 97 T N 1.730 116.252 114.554 -0.054 0.000 3.040 97 T HA 0.332 4.682 4.350 -0.000 0.000 0.266 97 T C 0.778 175.465 174.700 -0.021 0.000 1.005 97 T CA -0.220 61.857 62.100 -0.039 0.000 0.906 97 T CB 0.297 69.150 68.868 -0.026 0.000 1.082 97 T HN 0.511 nan 8.240 nan 0.000 0.531 98 A N 1.542 124.360 122.820 -0.002 0.000 2.546 98 A HA 0.551 4.871 4.320 -0.000 0.000 0.243 98 A C 0.504 178.091 177.584 0.004 0.000 1.063 98 A CA 0.160 52.211 52.037 0.023 0.000 0.757 98 A CB -0.303 18.738 19.000 0.067 0.000 0.991 98 A HN 0.829 nan 8.150 nan 0.000 0.503 99 S N 2.130 117.831 115.700 0.002 0.000 2.552 99 S HA 0.540 5.010 4.470 -0.000 0.000 0.272 99 S C -0.103 174.494 174.600 -0.005 0.000 1.150 99 S CA -0.426 57.769 58.200 -0.009 0.000 0.849 99 S CB 0.576 63.763 63.200 -0.023 0.000 1.113 99 S HN 1.388 nan 8.310 nan 0.000 0.458 109 R N 0.650 120.984 120.500 -0.276 0.000 2.328 109 R HA 0.126 4.466 4.340 -0.000 0.000 0.200 109 R C 1.354 177.556 176.300 -0.163 0.000 0.983 109 R CA 0.128 56.069 56.100 -0.265 0.000 1.062 109 R CB 0.150 30.251 30.300 -0.331 0.000 0.956 109 R HN 0.040 nan 8.270 nan 0.000 0.479 110 S N 1.787 117.411 115.700 -0.127 0.000 2.356 110 S HA -0.075 4.395 4.470 -0.000 0.000 0.219 110 S C 1.411 175.961 174.600 -0.084 0.000 1.036 110 S CA 0.724 58.863 58.200 -0.103 0.000 0.965 110 S CB 0.081 63.234 63.200 -0.079 0.000 0.864 110 S HN 0.379 nan 8.310 nan 0.000 0.471 111 E N 1.835 122.008 120.200 -0.045 0.000 2.245 111 E HA -0.249 4.101 4.350 -0.000 0.000 0.217 111 E C 1.605 178.206 176.600 0.002 0.000 1.069 111 E CA 1.660 58.057 56.400 -0.005 0.000 0.877 111 E CB -0.819 28.885 29.700 0.008 0.000 0.757 111 E HN 0.546 nan 8.360 nan 0.000 0.464 112 L N 0.382 121.586 121.223 -0.032 0.000 2.622 112 L HA 0.033 4.373 4.340 -0.000 0.000 0.233 112 L C 2.195 179.024 176.870 -0.068 0.000 1.156 112 L CA -0.209 54.614 54.840 -0.028 0.000 0.866 112 L CB -0.596 41.437 42.059 -0.043 0.000 0.980 112 L HN 0.066 nan 8.230 nan 0.000 0.448 113 L N 1.059 122.188 121.223 -0.156 0.000 2.040 113 L HA -0.301 4.038 4.340 -0.000 0.000 0.228 113 L C 2.360 179.015 176.870 -0.360 0.000 1.092 113 L CA 2.338 56.977 54.840 -0.334 0.000 0.805 113 L CB -0.667 41.046 42.059 -0.577 0.000 0.905 113 L HN 0.102 nan 8.230 nan 0.000 0.443 114 F N -0.650 119.266 119.950 -0.057 0.000 2.128 114 F HA 0.027 4.554 4.527 -0.000 0.000 0.295 114 F C 2.468 178.229 175.800 -0.066 0.000 1.100 114 F CA 1.155 59.118 58.000 -0.062 0.000 1.260 114 F CB -1.417 37.560 39.000 -0.038 0.000 1.009 114 F HN 0.207 nan 8.300 nan 0.000 0.476 115 G N 0.288 109.168 108.800 0.133 0.000 2.446 115 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 115 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 115 G C 1.535 176.438 174.900 0.005 0.000 1.168 115 G CA 1.142 46.278 45.100 0.061 0.000 0.771 115 G HN 0.231 nan 8.290 nan 0.000 0.551 116 N N 1.170 119.850 118.700 -0.034 0.000 2.223 116 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 116 N C 2.338 177.784 175.510 -0.106 0.000 1.016 116 N CA 1.125 54.140 53.050 -0.058 0.000 0.863 116 N CB -0.407 38.038 38.487 -0.070 0.000 0.983 116 N HN 0.331 nan 8.380 nan 0.000 0.429 117 A N 0.620 123.324 122.820 -0.194 0.000 1.968 117 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 117 A C 2.294 179.716 177.584 -0.270 0.000 1.169 117 A CA 0.995 52.775 52.037 -0.428 0.000 0.638 117 A CB -0.275 18.381 19.000 -0.573 0.000 0.812 117 A HN 0.168 nan 8.150 nan 0.000 0.446 118 R N -0.085 120.359 120.500 -0.092 0.000 2.057 118 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 118 R C 1.922 178.233 176.300 0.019 0.000 1.136 118 R CA 1.566 57.662 56.100 -0.006 0.000 0.952 118 R CB -0.414 29.904 30.300 0.029 0.000 0.848 118 R HN 0.531 nan 8.270 nan 0.000 0.430 119 I N 0.618 121.200 120.570 0.021 0.000 2.151 119 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 119 I C 1.869 178.032 176.117 0.077 0.000 1.080 119 I CA 1.112 62.445 61.300 0.056 0.000 1.339 119 I CB -0.311 37.716 38.000 0.045 0.000 1.039 119 I HN 0.205 nan 8.210 nan 0.000 0.409 120 L N 0.379 121.637 121.223 0.059 0.000 2.191 120 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 120 L C 2.021 178.983 176.870 0.154 0.000 1.103 120 L CA 1.698 56.625 54.840 0.145 0.000 0.769 120 L CB -0.844 41.319 42.059 0.173 0.000 0.908 120 L HN 0.226 nan 8.230 nan 0.000 0.438 121 D N -1.165 119.298 120.400 0.106 0.000 2.117 121 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 121 D C 2.213 178.509 176.300 -0.007 0.000 0.987 121 D CA 1.482 55.524 54.000 0.070 0.000 0.829 121 D CB 0.113 40.962 40.800 0.081 0.000 0.961 121 D HN 0.277 nan 8.370 nan 0.000 0.460 122 S N 0.354 116.069 115.700 0.024 0.000 2.356 122 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 122 S C 2.419 176.927 174.600 -0.152 0.000 1.032 122 S CA 0.719 58.913 58.200 -0.010 0.000 1.005 122 S CB -0.369 62.901 63.200 0.116 0.000 0.867 122 S HN 0.096 nan 8.310 nan 0.000 0.449 123 V N 2.320 122.225 119.914 -0.015 0.000 2.407 123 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 123 V C 2.678 178.751 176.094 -0.035 0.000 1.055 123 V CA 1.595 63.875 62.300 -0.035 0.000 1.049 123 V CB -1.391 30.544 31.823 0.187 0.000 0.662 123 V HN 0.547 nan 8.190 nan 0.000 0.455 124 A N -0.287 122.507 122.820 -0.043 0.000 1.933 124 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 124 A C 2.165 179.573 177.584 -0.294 0.000 1.175 124 A CA 1.824 53.651 52.037 -0.350 0.000 0.628 124 A CB -0.429 18.186 19.000 -0.641 0.000 0.814 124 A HN 0.493 nan 8.150 nan 0.000 0.444 125 E N -0.252 119.790 120.200 -0.263 0.000 2.107 125 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 125 E C 2.117 178.543 176.600 -0.290 0.000 0.982 125 E CA 0.992 57.246 56.400 -0.243 0.000 0.809 125 E CB -0.705 28.884 29.700 -0.185 0.000 0.756 125 E HN 0.496 nan 8.360 nan 0.000 0.459 126 G N 0.075 108.572 108.800 -0.506 0.000 2.446 126 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 126 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 126 G C 1.722 176.517 174.900 -0.175 0.000 1.168 126 G CA 1.077 45.785 45.100 -0.652 0.000 0.771 126 G HN 0.233 nan 8.290 nan 0.000 0.551 127 V N 0.592 120.426 119.914 -0.133 0.000 2.358 127 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 127 V C 2.677 178.755 176.094 -0.026 0.000 1.047 127 V CA 2.121 64.430 62.300 0.015 0.000 1.035 127 V CB -0.364 31.542 31.823 0.138 0.000 0.658 127 V HN 0.374 nan 8.190 nan 0.000 0.452 128 K N 0.133 120.469 120.400 -0.107 0.000 2.063 128 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 128 K C 2.281 178.789 176.600 -0.153 0.000 1.048 128 K CA 2.011 58.217 56.287 -0.135 0.000 0.928 128 K CB -0.095 32.295 32.500 -0.183 0.000 0.713 128 K HN 0.397 nan 8.250 nan 0.000 0.442 129 K N -0.806 119.463 120.400 -0.218 0.000 2.044 129 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 129 K C 1.751 178.094 176.600 -0.428 0.000 1.045 129 K CA 1.208 57.258 56.287 -0.395 0.000 0.951 129 K CB -0.005 32.104 32.500 -0.652 0.000 0.738 129 K HN 0.110 nan 8.250 nan 0.000 0.443 130 Y N -0.191 120.093 120.300 -0.026 0.000 2.490 130 Y HA 0.104 4.654 4.550 -0.000 0.000 0.285 130 Y C 0.569 176.480 175.900 0.018 0.000 1.117 130 Y CA -0.278 57.828 58.100 0.010 0.000 1.262 130 Y CB 0.307 38.792 38.460 0.042 0.000 1.043 130 Y HN 0.208 nan 8.280 nan 0.000 0.553 131 C N -2.343 117.031 119.300 0.123 0.000 3.181 131 C HA 0.306 4.766 4.460 -0.000 0.000 0.362 131 C C 0.552 175.577 174.990 0.059 0.000 1.125 131 C CA -1.666 57.408 59.018 0.093 0.000 1.265 131 C CB 0.564 28.370 27.740 0.111 0.000 1.632 131 C HN 0.598 nan 8.230 nan 0.000 0.525 132 N N 0.535 119.268 118.700 0.055 0.000 2.371 132 N HA -0.280 4.460 4.740 -0.000 0.000 0.235 132 N C 0.740 176.314 175.510 0.107 0.000 1.326 132 N CA 1.032 54.129 53.050 0.078 0.000 0.785 132 N CB -0.221 38.314 38.487 0.080 0.000 1.235 132 N HN 1.153 nan 8.380 nan 0.000 0.598 133 A N 0.397 123.267 122.820 0.083 0.000 2.366 133 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 133 A C -0.117 177.485 177.584 0.030 0.000 1.084 133 A CA -0.225 51.855 52.037 0.071 0.000 0.794 133 A CB 0.273 19.298 19.000 0.042 0.000 1.034 133 A HN 0.239 nan 8.150 nan 0.000 0.491 134 F N 2.309 122.094 119.950 -0.276 0.000 2.405 134 F HA 0.517 5.044 4.527 -0.000 0.000 0.355 134 F C -0.338 175.281 175.800 -0.302 0.000 1.121 134 F CA -0.750 56.958 58.000 -0.487 0.000 1.112 134 F CB 0.979 39.166 39.000 -1.354 0.000 1.126 134 F HN 0.252 nan 8.300 nan 0.000 0.481 135 V N 8.001 127.513 119.914 -0.671 0.000 2.435 135 V HA 0.421 4.540 4.120 -0.000 0.000 0.290 135 V C -0.008 175.619 176.094 -0.779 0.000 1.030 135 V CA -0.717 61.225 62.300 -0.597 0.000 0.881 135 V CB 1.556 33.080 31.823 -0.498 0.000 0.983 135 V HN 0.584 nan 8.190 nan 0.000 0.445 136 I N 4.204 124.426 120.570 -0.581 0.000 2.418 136 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 136 I C -0.231 175.676 176.117 -0.349 0.000 1.008 136 I CA -0.166 60.863 61.300 -0.451 0.000 1.104 136 I CB 1.649 39.478 38.000 -0.285 0.000 1.264 136 I HN 0.633 nan 8.210 nan 0.000 0.438 137 C N 6.834 125.941 119.300 -0.322 0.000 2.370 137 C HA 0.569 5.028 4.460 -0.000 0.000 0.354 137 C C 1.254 176.137 174.990 -0.179 0.000 1.218 137 C CA -0.165 58.689 59.018 -0.274 0.000 2.154 137 C CB 0.246 27.822 27.740 -0.272 0.000 2.391 137 C HN 0.861 nan 8.230 nan 0.000 0.540 138 I N 1.825 122.308 120.570 -0.144 0.000 4.624 138 I HA 0.051 4.221 4.170 -0.000 0.000 0.327 138 I C 0.903 176.972 176.117 -0.081 0.000 1.295 138 I CA 0.250 61.489 61.300 -0.102 0.000 1.267 138 I CB -0.124 37.828 38.000 -0.080 0.000 1.249 138 I HN 0.590 nan 8.210 nan 0.000 0.440 139 T N 3.013 117.515 114.554 -0.086 0.000 2.849 139 T HA -0.038 4.312 4.350 -0.000 0.000 0.289 139 T C 0.164 174.824 174.700 -0.066 0.000 1.010 139 T CA 0.641 62.700 62.100 -0.068 0.000 1.161 139 T CB -0.273 68.555 68.868 -0.066 0.000 0.989 139 T HN 0.212 nan 8.240 nan 0.000 0.523 140 N N 3.783 122.445 118.700 -0.063 0.000 2.513 140 N HA 0.243 4.983 4.740 -0.000 0.000 0.274 140 N C -2.370 173.086 175.510 -0.090 0.000 1.189 140 N CA -1.704 51.302 53.050 -0.073 0.000 0.975 140 N CB 0.751 39.182 38.487 -0.094 0.000 1.157 140 N HN 0.360 nan 8.380 nan 0.000 0.465 141 P HA -0.036 nan 4.420 nan 0.000 0.280 141 P C 0.856 178.117 177.300 -0.064 0.000 1.300 141 P CA -0.107 62.936 63.100 -0.095 0.000 0.785 141 P CB 0.762 32.395 31.700 -0.111 0.000 0.874 142 L N 4.087 125.290 121.223 -0.034 0.000 1.997 142 L HA -0.246 4.093 4.340 -0.000 0.000 0.227 142 L C 1.470 178.325 176.870 -0.026 0.000 1.087 142 L CA 2.400 57.225 54.840 -0.024 0.000 0.797 142 L CB -0.955 41.116 42.059 0.020 0.000 0.902 142 L HN 0.363 nan 8.230 nan 0.000 0.441 143 D N -0.881 119.524 120.400 0.008 0.000 2.117 143 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 143 D C 2.177 178.489 176.300 0.021 0.000 0.987 143 D CA 1.496 55.517 54.000 0.035 0.000 0.829 143 D CB 0.046 40.884 40.800 0.064 0.000 0.961 143 D HN 0.326 nan 8.370 nan 0.000 0.460 144 V N 1.472 121.386 119.914 0.000 0.000 2.323 144 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 144 V C 2.539 178.632 176.094 -0.002 0.000 1.041 144 V CA 1.003 63.304 62.300 0.003 0.000 1.025 144 V CB -0.307 31.495 31.823 -0.035 0.000 0.656 144 V HN 0.150 nan 8.190 nan 0.000 0.451 145 M N -0.206 119.373 119.600 -0.035 0.000 2.082 145 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 145 M C 2.252 178.547 176.300 -0.008 0.000 1.069 145 M CA 1.738 57.023 55.300 -0.024 0.000 1.102 145 M CB -1.269 31.296 32.600 -0.059 0.000 1.336 145 M HN 0.271 nan 8.290 nan 0.000 0.404 146 V N -0.897 118.952 119.914 -0.108 0.000 2.295 146 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 146 V C 2.607 178.470 176.094 -0.386 0.000 1.049 146 V CA 2.041 64.182 62.300 -0.265 0.000 1.024 146 V CB -0.912 30.676 31.823 -0.392 0.000 0.648 146 V HN 0.481 nan 8.190 nan 0.000 0.447 147 S N -1.106 114.416 115.700 -0.296 0.000 2.356 147 S HA -0.293 4.177 4.470 -0.000 0.000 0.223 147 S C 2.045 176.622 174.600 -0.038 0.000 1.032 147 S CA 2.123 60.243 58.200 -0.133 0.000 1.005 147 S CB -0.408 62.876 63.200 0.141 0.000 0.867 147 S HN 0.836 nan 8.310 nan 0.000 0.449 148 H N -0.590 118.446 119.070 -0.056 0.000 2.352 148 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 148 H C 1.806 177.098 175.328 -0.060 0.000 1.097 148 H CA 2.173 58.194 56.048 -0.044 0.000 1.311 148 H CB -0.470 29.271 29.762 -0.035 0.000 1.377 148 H HN 0.514 nan 8.280 nan 0.000 0.504 149 F N 0.651 120.564 119.950 -0.062 0.000 2.186 149 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 149 F C 2.640 178.324 175.800 -0.193 0.000 1.090 149 F CA 1.540 59.477 58.000 -0.105 0.000 1.307 149 F CB -0.196 38.737 39.000 -0.112 0.000 1.019 149 F HN 0.233 nan 8.300 nan 0.000 0.489 150 Q N 1.425 121.177 119.800 -0.079 0.000 2.079 150 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 150 Q C 2.289 178.118 176.000 -0.285 0.000 0.974 150 Q CA 1.829 57.538 55.803 -0.156 0.000 0.840 150 Q CB -0.411 28.276 28.738 -0.085 0.000 0.898 150 Q HN 0.537 nan 8.270 nan 0.000 0.430 151 K N 0.080 120.323 120.400 -0.262 0.000 1.978 151 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 151 K C 2.041 178.443 176.600 -0.331 0.000 1.049 151 K CA 2.027 58.155 56.287 -0.265 0.000 0.939 151 K CB -0.368 31.987 32.500 -0.241 0.000 0.721 151 K HN 0.201 nan 8.250 nan 0.000 0.441 152 V N 0.164 119.811 119.914 -0.446 0.000 2.970 152 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 152 V C 1.910 177.752 176.094 -0.420 0.000 1.100 152 V CA 2.104 64.161 62.300 -0.405 0.000 1.122 152 V CB -0.158 31.418 31.823 -0.412 0.000 0.721 152 V HN 0.515 nan 8.190 nan 0.000 0.483 153 S N -0.107 115.253 115.700 -0.566 0.000 2.439 153 S HA 0.326 4.795 4.470 -0.000 0.000 0.224 153 S C 1.916 176.311 174.600 -0.343 0.000 1.029 153 S CA 0.857 58.722 58.200 -0.559 0.000 0.946 153 S CB -0.006 62.643 63.200 -0.919 0.000 0.797 153 S HN 1.888 nan 8.310 nan 0.000 0.504 154 G N 0.867 109.482 108.800 -0.309 0.000 2.143 154 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 154 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 154 G C -0.201 174.585 174.900 -0.191 0.000 0.991 154 G CA 0.268 45.230 45.100 -0.230 0.000 0.689 154 G HN 0.464 nan 8.290 nan 0.000 0.522 155 L N 0.879 121.996 121.223 -0.177 0.000 2.436 155 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 155 L C -1.462 175.337 176.870 -0.117 0.000 1.168 155 L CA -1.723 53.061 54.840 -0.093 0.000 0.815 155 L CB 0.095 42.150 42.059 -0.006 0.000 1.109 155 L HN -0.115 nan 8.230 nan 0.000 0.462 156 P HA -0.021 nan 4.420 nan 0.000 0.265 156 P C 0.209 177.506 177.300 -0.005 0.000 1.187 156 P CA 0.300 63.383 63.100 -0.028 0.000 0.766 156 P CB 0.345 32.077 31.700 0.054 0.000 0.820 157 H N 1.811 120.895 119.070 0.023 0.000 2.353 157 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 157 H C 1.783 177.228 175.328 0.195 0.000 1.103 157 H CA 2.088 58.170 56.048 0.057 0.000 1.293 157 H CB -0.139 29.547 29.762 -0.126 0.000 1.372 157 H HN 0.523 nan 8.280 nan 0.000 0.501 158 N N 0.699 119.581 118.700 0.303 0.000 2.571 158 N HA -0.110 4.630 4.740 -0.000 0.000 0.189 158 N C 0.428 176.138 175.510 0.333 0.000 1.154 158 N CA 0.761 53.985 53.050 0.291 0.000 0.907 158 N CB 0.167 38.791 38.487 0.227 0.000 0.977 158 N HN 0.260 nan 8.380 nan 0.000 0.449 159 K N 0.440 121.002 120.400 0.271 0.000 2.414 159 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 159 K C -0.538 176.084 176.600 0.036 0.000 1.026 159 K CA -0.156 56.302 56.287 0.286 0.000 1.108 159 K CB 1.460 34.079 32.500 0.199 0.000 0.855 159 K HN 0.020 nan 8.250 nan 0.000 0.517 160 V N 1.472 121.430 119.914 0.073 0.000 2.733 160 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 160 V C -0.245 175.883 176.094 0.058 0.000 1.084 160 V CA -1.058 61.206 62.300 -0.059 0.000 0.905 160 V CB 2.057 33.912 31.823 0.053 0.000 1.010 160 V HN 0.437 nan 8.190 nan 0.000 0.424 161 C N 1.856 121.070 119.300 -0.142 0.000 3.320 161 C HA 1.027 5.487 4.460 -0.000 0.000 0.335 161 C C 0.083 174.996 174.990 -0.129 0.000 1.430 161 C CA -0.167 58.861 59.018 0.017 0.000 1.271 161 C CB 1.358 29.163 27.740 0.108 0.000 1.609 161 C HN 1.282 nan 8.230 nan 0.000 0.457 162 G N 0.595 109.366 108.800 -0.048 0.000 2.519 162 G HA2 0.649 4.609 3.960 -0.000 0.000 0.307 162 G HA3 0.649 4.609 3.960 -0.000 0.000 0.307 162 G C -1.106 173.755 174.900 -0.064 0.000 1.266 162 G CA -0.494 44.549 45.100 -0.095 0.000 0.970 162 G HN 1.016 nan 8.290 nan 0.000 0.481 163 M N 1.962 121.505 119.600 -0.095 0.000 2.113 163 M HA 0.645 5.125 4.480 -0.000 0.000 0.352 163 M C 0.189 176.392 176.300 -0.161 0.000 1.170 163 M CA -0.448 54.795 55.300 -0.094 0.000 1.053 163 M CB 0.842 33.390 32.600 -0.087 0.000 1.601 163 M HN 0.836 nan 8.290 nan 0.000 0.459 164 A N 4.216 126.929 122.820 -0.177 0.000 1.461 164 A HA 0.287 4.607 4.320 -0.000 0.000 0.209 164 A C 1.360 178.822 177.584 -0.204 0.000 1.769 164 A CA 0.535 52.358 52.037 -0.356 0.000 1.456 164 A CB -1.118 17.708 19.000 -0.291 0.000 1.363 164 A HN 0.759 nan 8.150 nan 0.000 0.395 165 G N 0.519 109.272 108.800 -0.080 0.000 2.505 165 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 165 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 165 G C 1.484 176.377 174.900 -0.011 0.000 1.145 165 G CA 2.001 47.089 45.100 -0.021 0.000 0.761 165 G HN 0.602 nan 8.290 nan 0.000 0.571 166 V N 0.643 120.545 119.914 -0.020 0.000 2.332 166 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 166 V C 2.693 178.776 176.094 -0.018 0.000 1.055 166 V CA 1.837 64.132 62.300 -0.007 0.000 1.038 166 V CB -0.437 31.384 31.823 -0.003 0.000 0.651 166 V HN 0.400 nan 8.190 nan 0.000 0.450 167 L N 0.143 121.337 121.223 -0.048 0.000 2.056 167 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 167 L C 2.110 178.974 176.870 -0.011 0.000 1.078 167 L CA 2.053 56.868 54.840 -0.041 0.000 0.749 167 L CB -0.909 41.100 42.059 -0.083 0.000 0.901 167 L HN 0.295 nan 8.230 nan 0.000 0.433 168 D N -0.670 119.731 120.400 0.002 0.000 2.097 168 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 168 D C 2.188 178.532 176.300 0.073 0.000 0.984 168 D CA 1.652 55.691 54.000 0.064 0.000 0.826 168 D CB -0.089 40.769 40.800 0.097 0.000 0.973 168 D HN 0.375 nan 8.370 nan 0.000 0.460 169 S N 0.522 116.270 115.700 0.080 0.000 2.399 169 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 169 S C 2.205 176.846 174.600 0.068 0.000 1.022 169 S CA 0.713 58.996 58.200 0.138 0.000 0.983 169 S CB -0.082 63.179 63.200 0.101 0.000 0.803 169 S HN 0.144 nan 8.310 nan 0.000 0.480 170 S N 1.380 117.079 115.700 -0.001 0.000 2.383 170 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 170 S C 1.944 176.450 174.600 -0.158 0.000 1.026 170 S CA 0.892 59.056 58.200 -0.060 0.000 0.981 170 S CB -0.133 63.033 63.200 -0.057 0.000 0.818 170 S HN 0.395 nan 8.310 nan 0.000 0.472 171 R N 0.119 120.498 120.500 -0.202 0.000 2.075 171 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 171 R C 2.034 177.931 176.300 -0.672 0.000 1.126 171 R CA 1.246 57.010 56.100 -0.560 0.000 0.963 171 R CB -0.439 29.619 30.300 -0.404 0.000 0.858 171 R HN 0.327 nan 8.270 nan 0.000 0.435 172 F N 1.788 121.543 119.950 -0.326 0.000 2.069 172 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 172 F C 1.930 177.680 175.800 -0.083 0.000 1.113 172 F CA 1.641 59.588 58.000 -0.088 0.000 1.214 172 F CB -0.397 38.608 39.000 0.008 0.000 0.978 172 F HN -0.138 nan 8.300 nan 0.000 0.474 173 R N -0.694 119.763 120.500 -0.072 0.000 2.091 173 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 173 R C 2.124 178.357 176.300 -0.112 0.000 1.136 173 R CA 2.059 58.076 56.100 -0.139 0.000 0.959 173 R CB -1.024 29.217 30.300 -0.097 0.000 0.856 173 R HN 0.266 nan 8.270 nan 0.000 0.437 174 T N 0.983 115.417 114.554 -0.200 0.000 2.708 174 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 174 T C 1.442 176.121 174.700 -0.035 0.000 1.037 174 T CA 1.447 63.437 62.100 -0.184 0.000 1.146 174 T CB -0.259 68.407 68.868 -0.335 0.000 0.865 174 T HN 0.058 nan 8.240 nan 0.000 0.435 175 F N 1.096 121.054 119.950 0.014 0.000 2.134 175 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 175 F C 2.227 178.063 175.800 0.059 0.000 1.097 175 F CA -0.162 57.859 58.000 0.034 0.000 1.264 175 F CB -1.285 37.737 39.000 0.038 0.000 1.001 175 F HN 0.148 nan 8.300 nan 0.000 0.479 176 I N 0.126 120.823 120.570 0.210 0.000 2.163 176 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 176 I C 2.662 178.898 176.117 0.199 0.000 1.085 176 I CA 1.392 62.777 61.300 0.141 0.000 1.347 176 I CB -0.855 37.147 38.000 0.002 0.000 1.044 176 I HN 0.101 nan 8.210 nan 0.000 0.408 177 A N 0.126 123.023 122.820 0.128 0.000 1.940 177 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 177 A C 2.243 179.897 177.584 0.116 0.000 1.176 177 A CA 1.767 53.874 52.037 0.118 0.000 0.631 177 A CB -0.675 18.352 19.000 0.046 0.000 0.814 177 A HN 0.510 nan 8.150 nan 0.000 0.446 178 Q N -1.627 118.245 119.800 0.120 0.000 2.124 178 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 178 Q C 2.138 178.163 176.000 0.041 0.000 0.977 178 Q CA 1.353 57.212 55.803 0.094 0.000 0.850 178 Q CB -0.316 28.509 28.738 0.144 0.000 0.901 178 Q HN 0.901 nan 8.270 nan 0.000 0.429 179 H N -0.441 118.602 119.070 -0.046 0.000 2.357 179 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 179 H C 1.039 176.187 175.328 -0.300 0.000 1.082 179 H CA 1.237 57.150 56.048 -0.224 0.000 1.342 179 H CB 0.126 29.640 29.762 -0.413 0.000 1.389 179 H HN 0.228 nan 8.280 nan 0.000 0.511 180 F N 0.261 120.137 119.950 -0.124 0.000 2.797 180 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 180 F C 1.825 177.534 175.800 -0.151 0.000 1.130 180 F CA 0.755 58.632 58.000 -0.205 0.000 1.387 180 F CB 0.033 38.899 39.000 -0.224 0.000 1.107 180 F HN 0.324 nan 8.300 nan 0.000 0.577 181 G N 1.461 110.279 108.800 0.030 0.000 2.273 181 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.280 181 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.280 181 G C -0.031 174.890 174.900 0.035 0.000 1.047 181 G CA 0.376 45.486 45.100 0.016 0.000 0.869 181 G HN 0.542 nan 8.290 nan 0.000 0.502 182 V N -3.424 116.521 119.914 0.051 0.000 3.126 182 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 182 V C 0.453 176.558 176.094 0.019 0.000 1.138 182 V CA -1.477 60.840 62.300 0.029 0.000 1.034 182 V CB 1.919 33.752 31.823 0.017 0.000 1.075 182 V HN 0.418 nan 8.190 nan 0.000 0.442 183 N N 1.688 120.391 118.700 0.006 0.000 2.440 183 N HA 0.188 4.928 4.740 -0.000 0.000 0.265 183 N C 1.151 176.658 175.510 -0.004 0.000 1.239 183 N CA 0.766 53.816 53.050 -0.001 0.000 0.909 183 N CB 1.346 39.829 38.487 -0.006 0.000 1.066 183 N HN 1.083 nan 8.380 nan 0.000 0.474 184 A N 3.356 126.172 122.820 -0.007 0.000 2.032 184 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 184 A C 2.159 179.727 177.584 -0.026 0.000 1.165 184 A CA 1.741 53.767 52.037 -0.019 0.000 0.645 184 A CB -0.624 18.356 19.000 -0.033 0.000 0.807 184 A HN 0.723 nan 8.150 nan 0.000 0.453 185 S N -0.080 115.607 115.700 -0.021 0.000 2.469 185 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 185 S C 0.853 175.441 174.600 -0.020 0.000 0.998 185 S CA 1.185 59.373 58.200 -0.021 0.000 0.957 185 S CB -0.252 62.938 63.200 -0.017 0.000 0.764 185 S HN 0.608 nan 8.310 nan 0.000 0.514 186 D N 0.833 121.221 120.400 -0.020 0.000 2.342 186 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 186 D C -0.315 175.968 176.300 -0.028 0.000 1.101 186 D CA 0.174 54.162 54.000 -0.020 0.000 0.837 186 D CB 0.490 41.279 40.800 -0.017 0.000 0.938 186 D HN 0.148 nan 8.370 nan 0.000 0.508 187 V N 0.846 120.739 119.914 -0.034 0.000 2.427 187 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 187 V C 0.243 176.305 176.094 -0.053 0.000 1.034 187 V CA -0.583 61.687 62.300 -0.050 0.000 0.893 187 V CB 1.865 33.651 31.823 -0.062 0.000 0.982 187 V HN -0.041 nan 8.190 nan 0.000 0.452 188 S N 4.019 119.689 115.700 -0.051 0.000 2.442 188 S HA 0.864 5.334 4.470 -0.000 0.000 0.297 188 S C -0.412 174.150 174.600 -0.064 0.000 1.131 188 S CA 0.165 58.342 58.200 -0.038 0.000 1.092 188 S CB 0.926 64.115 63.200 -0.018 0.000 0.998 188 S HN 1.331 nan 8.310 nan 0.000 0.478 189 A N 4.607 127.397 122.820 -0.050 0.000 2.582 189 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 189 A C -1.353 176.289 177.584 0.098 0.000 1.059 189 A CA -0.996 51.010 52.037 -0.051 0.000 0.705 189 A CB 1.026 19.825 19.000 -0.335 0.000 1.279 189 A HN 0.815 nan 8.150 nan 0.000 0.404 190 N N -0.475 118.347 118.700 0.204 0.000 2.272 190 N HA 0.676 5.416 4.740 -0.000 0.000 0.305 190 N C -1.403 174.266 175.510 0.266 0.000 1.103 190 N CA -0.622 52.547 53.050 0.198 0.000 0.791 190 N CB 2.577 41.139 38.487 0.127 0.000 1.356 190 N HN 0.378 nan 8.380 nan 0.000 0.486 191 V N 2.950 122.956 119.914 0.153 0.000 2.483 191 V HA 0.522 4.642 4.120 -0.000 0.000 0.297 191 V C -0.132 175.972 176.094 0.017 0.000 1.027 191 V CA -0.598 61.734 62.300 0.053 0.000 0.855 191 V CB 0.772 32.608 31.823 0.021 0.000 0.995 191 V HN 0.570 nan 8.190 nan 0.000 0.424 192 I N 1.909 122.465 120.570 -0.023 0.000 3.436 192 I HA 1.089 5.259 4.170 -0.000 0.000 0.296 192 I C 0.637 176.711 176.117 -0.072 0.000 1.143 192 I CA -0.411 60.845 61.300 -0.074 0.000 1.009 192 I CB 1.940 39.839 38.000 -0.168 0.000 1.301 192 I HN 0.883 nan 8.210 nan 0.000 0.503 193 G N 0.458 109.195 108.800 -0.105 0.000 2.568 193 G HA2 0.083 4.043 3.960 -0.000 0.000 0.222 193 G HA3 0.083 4.043 3.960 -0.000 0.000 0.222 193 G C -0.083 174.807 174.900 -0.017 0.000 1.321 193 G CA -0.414 44.646 45.100 -0.067 0.000 0.893 193 G HN 1.383 nan 8.290 nan 0.000 0.569 194 G N -1.338 107.461 108.800 -0.002 0.000 2.420 194 G HA2 0.520 4.480 3.960 -0.000 0.000 0.284 194 G HA3 0.520 4.480 3.960 -0.000 0.000 0.284 194 G C -0.102 174.829 174.900 0.051 0.000 1.177 194 G CA 0.439 45.553 45.100 0.024 0.000 0.841 194 G HN 1.232 nan 8.290 nan 0.000 0.527 195 H N 0.645 119.693 119.070 -0.038 0.000 3.216 195 H HA 0.481 5.037 4.556 -0.000 0.000 0.263 195 H C 0.717 176.002 175.328 -0.071 0.000 1.601 195 H CA 0.514 56.532 56.048 -0.050 0.000 1.509 195 H CB -0.364 29.362 29.762 -0.060 0.000 1.759 195 H HN 0.653 nan 8.280 nan 0.000 0.533 196 G N 2.233 110.916 108.800 -0.194 0.000 2.731 196 G HA2 0.061 4.021 3.960 -0.000 0.000 0.309 196 G HA3 0.061 4.021 3.960 -0.000 0.000 0.309 196 G C -0.085 174.753 174.900 -0.104 0.000 1.273 196 G CA -0.557 44.420 45.100 -0.205 0.000 0.798 196 G HN 0.352 nan 8.290 nan 0.000 0.509 197 D N -0.296 120.077 120.400 -0.045 0.000 2.317 197 D HA 0.127 4.766 4.640 -0.000 0.000 0.211 197 D C 2.058 178.357 176.300 -0.002 0.000 0.966 197 D CA 1.114 55.121 54.000 0.012 0.000 0.876 197 D CB 0.174 40.997 40.800 0.038 0.000 0.927 197 D HN 0.442 nan 8.370 nan 0.000 0.519 198 G N 0.776 109.566 108.800 -0.017 0.000 3.327 198 G HA2 0.106 4.065 3.960 -0.000 0.000 0.240 198 G HA3 0.106 4.065 3.960 -0.000 0.000 0.240 198 G C 0.526 175.415 174.900 -0.018 0.000 1.222 198 G CA -0.358 44.733 45.100 -0.014 0.000 0.871 198 G HN 0.207 nan 8.290 nan 0.000 0.525 199 M N -0.549 119.040 119.600 -0.018 0.000 2.233 199 M HA 0.561 5.041 4.480 -0.000 0.000 0.350 199 M C -1.119 175.158 176.300 -0.038 0.000 1.176 199 M CA -0.192 55.099 55.300 -0.015 0.000 1.150 199 M CB 1.832 34.441 32.600 0.014 0.000 1.530 199 M HN -0.216 nan 8.290 nan 0.000 0.459 200 V N 4.213 124.098 119.914 -0.048 0.000 2.294 200 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 200 V C -2.326 173.707 176.094 -0.101 0.000 1.027 200 V CA -1.529 60.734 62.300 -0.062 0.000 0.823 200 V CB 0.606 32.407 31.823 -0.036 0.000 1.030 200 V HN 0.742 nan 8.190 nan 0.000 0.457 201 P HA 0.232 nan 4.420 nan 0.000 0.277 201 P C 0.077 177.322 177.300 -0.092 0.000 1.354 201 P CA 0.027 62.848 63.100 -0.465 0.000 0.891 201 P CB 0.706 31.724 31.700 -1.137 0.000 1.058 202 A N 3.461 126.361 122.820 0.133 0.000 2.770 202 A HA 0.100 4.420 4.320 -0.000 0.000 0.292 202 A C 1.717 179.490 177.584 0.314 0.000 1.604 202 A CA 0.281 52.434 52.037 0.194 0.000 1.271 202 A CB -1.004 18.090 19.000 0.157 0.000 1.075 202 A HN 0.570 nan 8.150 nan 0.000 0.573 203 T N -0.688 114.050 114.554 0.308 0.000 2.897 203 T HA -0.188 4.161 4.350 -0.000 0.000 0.271 203 T C 1.689 176.501 174.700 0.188 0.000 1.084 203 T CA 1.786 64.075 62.100 0.315 0.000 1.123 203 T CB -0.526 68.501 68.868 0.265 0.000 0.865 203 T HN 0.945 nan 8.240 nan 0.000 0.496 204 S N 1.431 117.221 115.700 0.149 0.000 2.522 204 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 204 S C 1.980 176.638 174.600 0.098 0.000 0.986 204 S CA 0.494 58.760 58.200 0.108 0.000 0.929 204 S CB -0.468 62.786 63.200 0.090 0.000 0.769 204 S HN 0.726 nan 8.310 nan 0.000 0.529 205 S N 0.338 116.109 115.700 0.117 0.000 2.556 205 S HA 0.309 4.779 4.470 -0.000 0.000 0.216 205 S C 0.291 174.928 174.600 0.061 0.000 0.970 205 S CA -0.504 57.750 58.200 0.090 0.000 0.912 205 S CB -0.263 63.002 63.200 0.108 0.000 0.790 205 S HN 0.230 nan 8.310 nan 0.000 0.504 206 V N 3.494 123.441 119.914 0.055 0.000 2.555 206 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 206 V C 0.374 176.481 176.094 0.021 0.000 1.044 206 V CA 0.228 62.524 62.300 -0.008 0.000 1.026 206 V CB 0.839 32.639 31.823 -0.039 0.000 0.981 206 V HN 0.693 nan 8.190 nan 0.000 0.480 207 S N 3.594 119.294 115.700 0.000 0.000 2.540 207 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 207 S C -0.459 174.147 174.600 0.009 0.000 1.123 207 S CA -0.602 57.610 58.200 0.020 0.000 0.907 207 S CB 2.146 65.347 63.200 0.003 0.000 1.081 207 S HN 0.218 nan 8.310 nan 0.000 0.476 208 V N 1.459 121.399 119.914 0.043 0.000 3.473 208 V HA 0.288 4.408 4.120 -0.000 0.000 0.253 208 V C -1.134 174.967 176.094 0.012 0.000 1.340 208 V CA 0.392 62.686 62.300 -0.011 0.000 1.103 208 V CB -0.149 31.584 31.823 -0.149 0.000 0.881 208 V HN 0.854 nan 8.190 nan 0.000 0.451 209 P HA 0.236 nan 4.420 nan 0.000 0.310 209 P C 1.308 178.662 177.300 0.090 0.000 1.384 209 P CA 1.200 64.298 63.100 -0.003 0.000 0.858 209 P CB 0.253 31.947 31.700 -0.011 0.000 2.156 210 S N -0.680 115.085 115.700 0.108 0.000 2.468 210 S HA -0.314 4.156 4.470 -0.000 0.000 0.290 210 S C 1.965 176.592 174.600 0.045 0.000 1.392 210 S CA 2.486 60.728 58.200 0.070 0.000 1.664 210 S CB -2.766 60.457 63.200 0.038 0.000 2.244 210 S HN 0.412 nan 8.310 nan 0.000 0.587 211 S N 1.721 117.402 115.700 -0.031 0.000 2.370 211 S HA 0.054 4.524 4.470 -0.000 0.000 0.226 211 S C 1.428 175.969 174.600 -0.100 0.000 1.033 211 S CA 1.680 59.805 58.200 -0.124 0.000 1.011 211 S CB -0.663 62.374 63.200 -0.271 0.000 0.852 211 S HN 0.615 nan 8.310 nan 0.000 0.457 212 F N 1.148 121.142 119.950 0.074 0.000 2.216 212 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 212 F C 2.142 178.031 175.800 0.147 0.000 1.085 212 F CA 0.388 58.477 58.000 0.148 0.000 1.326 212 F CB -0.275 38.911 39.000 0.311 0.000 1.027 212 F HN 0.163 nan 8.300 nan 0.000 0.497 213 I N 0.637 121.367 120.570 0.267 0.000 2.113 213 I HA -0.315 3.855 4.170 -0.000 0.000 0.238 213 I C 2.430 178.620 176.117 0.122 0.000 1.070 213 I CA 1.649 63.051 61.300 0.171 0.000 1.332 213 I CB -1.130 36.941 38.000 0.119 0.000 1.044 213 I HN 0.126 nan 8.210 nan 0.000 0.402 214 K N 0.657 121.108 120.400 0.085 0.000 2.209 214 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 214 K C 1.834 178.471 176.600 0.062 0.000 1.048 214 K CA 1.242 57.562 56.287 0.054 0.000 0.940 214 K CB 0.056 32.570 32.500 0.023 0.000 0.729 214 K HN 0.421 nan 8.250 nan 0.000 0.451 215 Q N -0.149 119.703 119.800 0.086 0.000 2.444 215 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 215 Q C 0.550 176.630 176.000 0.134 0.000 0.948 215 Q CA 0.175 56.036 55.803 0.098 0.000 0.946 215 Q CB 0.543 29.343 28.738 0.103 0.000 1.027 215 Q HN 0.471 nan 8.270 nan 0.000 0.513 219 I N 0.707 121.407 120.570 0.216 0.000 2.753 219 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 219 I C -0.429 175.709 176.117 0.035 0.000 1.425 219 I CA -0.104 61.210 61.300 0.024 0.000 1.039 219 I CB 2.303 40.205 38.000 -0.162 0.000 1.349 219 I HN 0.060 nan 8.210 nan 0.000 0.430 220 T N 1.940 116.481 114.554 -0.023 0.000 2.902 220 T HA 0.267 4.617 4.350 -0.000 0.000 0.280 220 T C 0.566 175.257 174.700 -0.016 0.000 0.992 220 T CA -0.272 61.829 62.100 0.001 0.000 1.015 220 T CB 1.763 70.629 68.868 -0.002 0.000 1.044 220 T HN 0.681 nan 8.240 nan 0.000 0.520 221 Q N 0.210 120.014 119.800 0.007 0.000 2.224 221 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 221 Q C 1.939 177.936 176.000 -0.005 0.000 0.970 221 Q CA 1.713 57.522 55.803 0.011 0.000 0.865 221 Q CB -0.339 28.412 28.738 0.023 0.000 0.922 221 Q HN 0.858 nan 8.270 nan 0.000 0.445 222 E N 0.265 120.456 120.200 -0.014 0.000 2.031 222 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 222 E C 0.641 177.216 176.600 -0.041 0.000 0.994 222 E CA 0.681 57.068 56.400 -0.021 0.000 0.800 222 E CB -0.165 29.523 29.700 -0.020 0.000 0.752 222 E HN 0.523 nan 8.360 nan 0.000 0.447 226 D N 2.120 122.530 120.400 0.018 0.000 2.097 226 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 226 D C 1.739 178.046 176.300 0.012 0.000 0.989 226 D CA 2.225 56.236 54.000 0.019 0.000 0.827 226 D CB -0.087 40.715 40.800 0.004 0.000 0.966 226 D HN 0.509 nan 8.370 nan 0.000 0.456 227 E N 1.081 121.274 120.200 -0.012 0.000 2.160 227 E HA -0.153 4.196 4.350 -0.000 0.000 0.195 227 E C 2.059 178.664 176.600 0.008 0.000 0.991 227 E CA 0.894 57.276 56.400 -0.030 0.000 0.810 227 E CB -0.547 29.116 29.700 -0.060 0.000 0.742 227 E HN 0.315 nan 8.360 nan 0.000 0.466 228 I N -0.156 120.449 120.570 0.059 0.000 2.286 228 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 228 I C 2.206 178.454 176.117 0.218 0.000 1.104 228 I CA 0.685 62.086 61.300 0.170 0.000 1.397 228 I CB -0.069 38.066 38.000 0.225 0.000 1.072 228 I HN 0.075 nan 8.210 nan 0.000 0.417 229 V N 0.221 120.222 119.914 0.144 0.000 2.332 229 V HA -0.385 3.735 4.120 -0.000 0.000 0.248 229 V C 2.601 178.702 176.094 0.012 0.000 1.055 229 V CA 2.115 64.424 62.300 0.015 0.000 1.038 229 V CB -0.625 31.197 31.823 -0.001 0.000 0.651 229 V HN 0.702 nan 8.190 nan 0.000 0.450 230 C N -0.380 118.938 119.300 0.031 0.000 2.462 230 C HA -0.210 4.250 4.460 -0.000 0.000 0.278 230 C C 2.814 177.844 174.990 0.067 0.000 1.253 230 C CA 1.549 60.580 59.018 0.021 0.000 1.713 230 C CB -1.196 26.537 27.740 -0.012 0.000 2.049 230 C HN 0.744 nan 8.230 nan 0.000 0.477 231 H N 1.009 120.023 119.070 -0.094 0.000 2.357 231 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 231 H C 2.159 177.526 175.328 0.065 0.000 1.108 231 H CA 2.609 58.535 56.048 -0.205 0.000 1.273 231 H CB -0.830 28.575 29.762 -0.594 0.000 1.367 231 H HN 0.555 nan 8.280 nan 0.000 0.498 232 T N 0.595 115.345 114.554 0.327 0.000 2.652 232 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 232 T C 2.239 177.071 174.700 0.219 0.000 1.039 232 T CA 1.797 64.106 62.100 0.348 0.000 1.153 232 T CB -0.116 68.824 68.868 0.119 0.000 0.863 232 T HN 0.376 nan 8.240 nan 0.000 0.428 233 R N 0.955 121.530 120.500 0.126 0.000 2.120 233 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 233 R C 2.119 178.533 176.300 0.190 0.000 1.123 233 R CA 1.211 57.384 56.100 0.121 0.000 0.975 233 R CB -0.462 29.873 30.300 0.058 0.000 0.866 233 R HN 0.600 nan 8.270 nan 0.000 0.446 234 I N -3.935 116.723 120.570 0.145 0.000 3.976 234 I HA 0.392 4.562 4.170 -0.000 0.000 0.337 234 I C 1.662 177.769 176.117 -0.016 0.000 1.359 234 I CA 0.016 61.340 61.300 0.041 0.000 1.098 234 I CB 0.607 38.582 38.000 -0.042 0.000 1.027 234 I HN -0.139 nan 8.210 nan 0.000 0.394 235 A N 2.891 125.828 122.820 0.195 0.000 1.948 235 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 235 A C 2.093 179.763 177.584 0.144 0.000 1.177 235 A CA 2.043 54.231 52.037 0.251 0.000 0.636 235 A CB -1.217 18.022 19.000 0.399 0.000 0.815 235 A HN 0.868 nan 8.150 nan 0.000 0.449 236 W N 0.631 122.013 121.300 0.136 0.000 2.342 236 W HA -0.189 4.471 4.660 -0.000 0.000 0.297 236 W C 1.357 177.931 176.519 0.091 0.000 1.213 236 W CA 1.495 58.906 57.345 0.110 0.000 1.251 236 W CB -0.761 28.752 29.460 0.088 0.000 1.136 236 W HN 0.303 nan 8.180 nan 0.000 0.526 237 K N 0.810 120.443 120.400 -1.278 0.000 2.062 237 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 237 K C 2.113 178.433 176.600 -0.468 0.000 1.051 237 K CA 1.717 57.258 56.287 -1.244 0.000 0.941 237 K CB -0.485 31.316 32.500 -1.165 0.000 0.719 237 K HN 0.154 nan 8.250 nan 0.000 0.440 238 E N 1.046 121.077 120.200 -0.282 0.000 2.097 238 E HA -0.175 4.174 4.350 -0.000 0.000 0.196 238 E C 1.115 177.699 176.600 -0.027 0.000 1.000 238 E CA 0.949 57.288 56.400 -0.101 0.000 0.804 238 E CB 0.158 29.864 29.700 0.010 0.000 0.740 238 E HN -0.024 nan 8.360 nan 0.000 0.454 239 V N 2.540 122.467 119.914 0.021 0.000 3.564 239 V HA -0.122 3.998 4.120 -0.000 0.000 0.283 239 V C 0.326 176.468 176.094 0.081 0.000 1.227 239 V CA 0.987 63.338 62.300 0.085 0.000 1.217 239 V CB -1.000 30.911 31.823 0.146 0.000 0.994 239 V HN 0.350 nan 8.190 nan 0.000 0.446 240 D N 0.669 121.050 120.400 -0.032 0.000 6.773 240 D HA -0.349 4.291 4.640 -0.000 0.000 0.183 240 D C 1.502 177.806 176.300 0.006 0.000 2.146 240 D CA 2.438 56.422 54.000 -0.027 0.000 0.568 240 D CB -0.412 40.346 40.800 -0.070 0.000 0.427 240 D HN 0.643 nan 8.370 nan 0.000 0.982 241 N N -0.793 117.921 118.700 0.023 0.000 2.336 241 N HA 0.111 4.851 4.740 -0.000 0.000 0.177 241 N C 1.663 177.212 175.510 0.066 0.000 1.018 241 N CA 0.204 53.278 53.050 0.040 0.000 0.878 241 N CB 0.256 38.769 38.487 0.043 0.000 0.997 241 N HN 0.144 nan 8.380 nan 0.000 0.433 242 L N -0.088 121.191 121.223 0.094 0.000 1.861 242 L HA -0.048 4.292 4.340 -0.000 0.000 0.236 242 L C 1.016 177.942 176.870 0.094 0.000 1.072 242 L CA 1.111 56.025 54.840 0.124 0.000 1.324 242 L CB -0.492 41.675 42.059 0.181 0.000 1.126 242 L HN 0.208 nan 8.230 nan 0.000 0.635 243 T N -2.958 111.633 114.554 0.060 0.000 6.668 243 T HA -0.061 4.289 4.350 -0.000 0.000 0.284 243 T C -0.017 174.703 174.700 0.033 0.000 2.160 243 T CA 0.310 62.432 62.100 0.037 0.000 3.679 243 T CB -1.165 67.722 68.868 0.032 0.000 0.935 243 T HN 0.957 nan 8.240 nan 0.000 0.564 244 G N 0.137 108.981 108.800 0.072 0.000 2.364 244 G HA2 0.514 4.474 3.960 -0.000 0.000 0.286 244 G HA3 0.514 4.474 3.960 -0.000 0.000 0.286 244 G C -0.671 174.325 174.900 0.159 0.000 1.241 244 G CA 0.497 45.647 45.100 0.083 0.000 0.887 244 G HN 0.900 nan 8.290 nan 0.000 0.484 245 T N -1.129 113.530 114.554 0.176 0.000 2.897 245 T HA 0.740 5.089 4.350 -0.000 0.000 0.278 245 T C 0.916 175.793 174.700 0.296 0.000 0.981 245 T CA 0.459 62.712 62.100 0.255 0.000 0.973 245 T CB 1.189 70.198 68.868 0.235 0.000 1.092 245 T HN 1.925 nan 8.240 nan 0.000 0.543 246 A N 0.625 123.615 122.820 0.283 0.000 2.547 246 A HA 0.422 4.742 4.320 -0.000 0.000 0.233 246 A C 0.318 178.046 177.584 0.239 0.000 1.067 246 A CA 0.366 52.534 52.037 0.220 0.000 0.763 246 A CB -0.677 18.435 19.000 0.188 0.000 1.007 246 A HN 1.413 nan 8.150 nan 0.000 0.506 247 Y N -2.742 117.567 120.300 0.015 0.000 2.506 247 Y HA 0.273 4.823 4.550 -0.000 0.000 0.290 247 Y C 1.135 176.978 175.900 -0.094 0.000 1.003 247 Y CA -0.230 57.819 58.100 -0.085 0.000 1.082 247 Y CB -0.378 37.967 38.460 -0.192 0.000 1.399 247 Y HN 0.369 nan 8.280 nan 0.000 0.586 248 F N 1.959 121.678 119.950 -0.385 0.000 2.084 248 F HA 0.019 4.546 4.527 -0.000 0.000 0.296 248 F C 2.683 178.442 175.800 -0.068 0.000 1.111 248 F CA 1.927 59.804 58.000 -0.206 0.000 1.224 248 F CB -0.317 38.508 39.000 -0.292 0.000 0.991 248 F HN 0.229 nan 8.300 nan 0.000 0.471 249 A N -0.069 122.831 122.820 0.134 0.000 1.929 249 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 249 A C -0.508 177.111 177.584 0.057 0.000 1.176 249 A CA 1.146 53.228 52.037 0.076 0.000 0.628 249 A CB -1.877 17.152 19.000 0.048 0.000 0.816 249 A HN 0.210 nan 8.150 nan 0.000 0.444 250 P HA -0.041 nan 4.420 nan 0.000 0.219 250 P C 1.668 178.991 177.300 0.040 0.000 1.150 250 P CA 1.732 64.853 63.100 0.035 0.000 0.814 250 P CB -0.077 31.650 31.700 0.045 0.000 0.787 251 A N 0.354 123.214 122.820 0.068 0.000 1.898 251 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 251 A C 2.349 179.974 177.584 0.068 0.000 1.181 251 A CA 2.038 54.118 52.037 0.072 0.000 0.620 251 A CB -1.591 17.473 19.000 0.106 0.000 0.819 251 A HN 0.182 nan 8.150 nan 0.000 0.442 252 A N -0.088 122.778 122.820 0.077 0.000 1.933 252 A HA 0.135 4.454 4.320 -0.000 0.000 0.218 252 A C 2.480 180.087 177.584 0.038 0.000 1.175 252 A CA 2.105 54.177 52.037 0.058 0.000 0.628 252 A CB -0.971 18.061 19.000 0.054 0.000 0.814 252 A HN 1.067 nan 8.150 nan 0.000 0.444 253 A N -0.237 122.599 122.820 0.027 0.000 1.933 253 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 253 A C 2.454 180.050 177.584 0.020 0.000 1.175 253 A CA 2.000 54.045 52.037 0.014 0.000 0.628 253 A CB -0.874 18.122 19.000 -0.008 0.000 0.814 253 A HN 1.049 nan 8.150 nan 0.000 0.444 254 A N -0.693 122.139 122.820 0.019 0.000 1.968 254 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 254 A C 2.156 179.767 177.584 0.045 0.000 1.169 254 A CA 1.504 53.553 52.037 0.020 0.000 0.638 254 A CB -0.683 18.318 19.000 0.002 0.000 0.812 254 A HN 0.349 nan 8.150 nan 0.000 0.446 255 V N 0.588 120.531 119.914 0.048 0.000 2.427 255 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 255 V C 2.413 178.544 176.094 0.061 0.000 1.051 255 V CA 1.969 64.303 62.300 0.057 0.000 1.048 255 V CB -0.557 31.296 31.823 0.051 0.000 0.666 255 V HN 0.416 nan 8.190 nan 0.000 0.456 256 K N -0.206 120.225 120.400 0.050 0.000 2.103 256 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 256 K C 2.044 178.689 176.600 0.075 0.000 1.048 256 K CA 1.566 57.883 56.287 0.050 0.000 0.930 256 K CB -0.511 32.010 32.500 0.035 0.000 0.716 256 K HN 0.450 nan 8.250 nan 0.000 0.444 257 M N 0.145 119.801 119.600 0.094 0.000 2.132 257 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 257 M C 2.388 178.816 176.300 0.213 0.000 1.065 257 M CA 1.550 56.942 55.300 0.153 0.000 1.122 257 M CB -0.429 32.261 32.600 0.151 0.000 1.365 257 M HN 0.118 nan 8.290 nan 0.000 0.411 258 A N 0.501 123.430 122.820 0.183 0.000 1.933 258 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 258 A C 1.898 179.594 177.584 0.187 0.000 1.175 258 A CA 1.723 53.893 52.037 0.221 0.000 0.628 258 A CB -0.677 18.415 19.000 0.154 0.000 0.814 258 A HN 0.533 nan 8.150 nan 0.000 0.444 259 E N -0.171 120.099 120.200 0.117 0.000 2.058 259 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 259 E C 2.289 178.921 176.600 0.052 0.000 0.997 259 E CA 1.040 57.484 56.400 0.072 0.000 0.801 259 E CB -0.324 29.404 29.700 0.046 0.000 0.746 259 E HN 0.621 nan 8.360 nan 0.000 0.450 260 A N 0.604 123.462 122.820 0.063 0.000 1.972 260 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 260 A C 1.982 179.558 177.584 -0.015 0.000 1.169 260 A CA 1.343 53.394 52.037 0.024 0.000 0.635 260 A CB -0.592 18.431 19.000 0.039 0.000 0.810 260 A HN 0.381 nan 8.150 nan 0.000 0.446 261 Y N 0.307 120.532 120.300 -0.124 0.000 2.130 261 Y HA -0.053 4.497 4.550 -0.000 0.000 0.287 261 Y C 1.973 177.794 175.900 -0.131 0.000 1.124 261 Y CA 1.764 59.716 58.100 -0.246 0.000 1.118 261 Y CB -0.436 37.798 38.460 -0.377 0.000 0.994 261 Y HN 0.181 nan 8.280 nan 0.000 0.497 262 L N 0.196 121.376 121.223 -0.070 0.000 2.131 262 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 262 L C 1.916 178.704 176.870 -0.136 0.000 1.092 262 L CA 1.361 56.131 54.840 -0.117 0.000 0.759 262 L CB -0.456 41.628 42.059 0.042 0.000 0.903 262 L HN 0.124 nan 8.230 nan 0.000 0.435 263 K N -0.428 119.915 120.400 -0.095 0.000 2.404 263 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 263 K C 0.058 176.594 176.600 -0.106 0.000 1.023 263 K CA 0.196 56.435 56.287 -0.080 0.000 1.094 263 K CB -0.200 32.275 32.500 -0.042 0.000 0.841 263 K HN 0.114 nan 8.250 nan 0.000 0.523 264 D N 1.664 121.967 120.400 -0.161 0.000 2.705 264 D HA -0.167 4.473 4.640 -0.000 0.000 0.240 264 D C 0.418 176.662 176.300 -0.094 0.000 1.137 264 D CA 0.614 54.518 54.000 -0.160 0.000 0.677 264 D CB -0.743 39.965 40.800 -0.154 0.000 1.049 264 D HN 0.168 nan 8.370 nan 0.000 0.427 265 K N 0.609 120.966 120.400 -0.071 0.000 2.211 265 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 265 K C 0.688 177.269 176.600 -0.032 0.000 1.050 265 K CA 0.898 57.160 56.287 -0.041 0.000 0.945 265 K CB 0.080 32.566 32.500 -0.024 0.000 0.732 265 K HN 0.176 nan 8.250 nan 0.000 0.451 266 K N -0.742 119.638 120.400 -0.034 0.000 3.162 266 K HA -0.158 4.162 4.320 -0.000 0.000 0.268 266 K C -0.586 176.010 176.600 -0.008 0.000 1.062 266 K CA 0.863 57.138 56.287 -0.020 0.000 0.769 266 K CB -2.584 29.904 32.500 -0.019 0.000 1.274 266 K HN 0.356 nan 8.250 nan 0.000 0.478 267 A N -0.162 122.656 122.820 -0.003 0.000 2.293 267 A HA 0.580 4.900 4.320 -0.000 0.000 0.302 267 A C 0.428 178.023 177.584 0.018 0.000 1.119 267 A CA -0.559 51.482 52.037 0.007 0.000 0.823 267 A CB 1.046 20.053 19.000 0.011 0.000 1.097 267 A HN 0.098 nan 8.150 nan 0.000 0.491 268 V N 2.462 122.387 119.914 0.019 0.000 2.405 268 V HA 0.266 4.386 4.120 -0.000 0.000 0.264 268 V C -0.319 175.795 176.094 0.033 0.000 1.048 268 V CA 0.114 62.429 62.300 0.024 0.000 0.966 268 V CB 0.608 32.444 31.823 0.021 0.000 1.015 268 V HN 0.533 nan 8.190 nan 0.000 0.477 269 V N 8.806 128.746 119.914 0.043 0.000 2.409 269 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 269 V C -2.269 173.855 176.094 0.051 0.000 1.017 269 V CA -1.767 60.564 62.300 0.051 0.000 0.841 269 V CB 2.396 34.263 31.823 0.072 0.000 1.003 269 V HN 0.697 nan 8.190 nan 0.000 0.426 270 P HA 0.232 nan 4.420 nan 0.000 0.273 270 P C -0.382 176.935 177.300 0.029 0.000 1.319 270 P CA 0.182 63.301 63.100 0.031 0.000 0.885 270 P CB 0.371 32.090 31.700 0.032 0.000 1.015 271 C N 0.427 119.751 119.300 0.039 0.000 3.318 271 C HA 0.653 5.113 4.460 -0.000 0.000 0.329 271 C C 0.296 175.323 174.990 0.062 0.000 1.449 271 C CA -0.992 58.052 59.018 0.044 0.000 1.397 271 C CB 1.297 29.079 27.740 0.070 0.000 1.810 271 C HN 0.399 nan 8.230 nan 0.000 0.449 272 S N 0.895 116.644 115.700 0.082 0.000 2.411 272 S HA 0.649 5.119 4.470 -0.000 0.000 0.304 272 S C 0.023 174.798 174.600 0.292 0.000 1.098 272 S CA 0.341 58.630 58.200 0.149 0.000 1.068 272 S CB -0.896 62.373 63.200 0.116 0.000 1.032 272 S HN 1.524 nan 8.310 nan 0.000 0.511 273 A N 4.084 127.054 122.820 0.251 0.000 2.435 273 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 273 A C -0.856 176.658 177.584 -0.117 0.000 1.147 273 A CA -0.831 51.350 52.037 0.239 0.000 0.775 273 A CB 0.673 19.766 19.000 0.154 0.000 1.340 273 A HN 0.795 nan 8.150 nan 0.000 0.427 274 F N 1.480 121.106 119.950 -0.541 0.000 2.541 274 F HA 0.314 4.841 4.527 -0.000 0.000 0.347 274 F C 0.410 176.029 175.800 -0.302 0.000 1.242 274 F CA -0.105 57.429 58.000 -0.776 0.000 1.123 274 F CB -0.026 38.523 39.000 -0.752 0.000 1.354 274 F HN 0.547 nan 8.300 nan 0.000 0.621 275 C N 5.388 124.311 119.300 -0.628 0.000 2.394 275 C HA 0.412 4.872 4.460 -0.000 0.000 0.362 275 C C 1.070 175.750 174.990 -0.517 0.000 1.268 275 C CA 0.333 59.148 59.018 -0.339 0.000 1.828 275 C CB -0.862 26.800 27.740 -0.130 0.000 2.442 275 C HN 0.941 nan 8.230 nan 0.000 0.549 276 S N 3.324 118.833 115.700 -0.318 0.000 2.960 276 S HA 0.289 4.759 4.470 -0.000 0.000 0.256 276 S C 0.013 174.480 174.600 -0.222 0.000 1.017 276 S CA -0.278 57.715 58.200 -0.344 0.000 1.144 276 S CB -0.182 62.786 63.200 -0.387 0.000 1.109 276 S HN 0.827 nan 8.310 nan 0.000 0.638 277 N N 1.410 119.953 118.700 -0.262 0.000 2.393 277 N HA 0.164 4.904 4.740 -0.000 0.000 0.256 277 N C -1.467 173.619 175.510 -0.706 0.000 1.449 277 N CA -0.151 52.649 53.050 -0.417 0.000 0.887 277 N CB 0.609 38.838 38.487 -0.431 0.000 1.374 277 N HN 0.502 nan 8.380 nan 0.000 0.503 278 H N -0.847 118.172 119.070 -0.084 0.000 3.008 278 H HA 0.182 4.738 4.556 -0.000 0.000 0.354 278 H C -0.018 175.276 175.328 -0.056 0.000 1.252 278 H CA -0.335 55.617 56.048 -0.161 0.000 1.117 278 H CB 1.146 30.802 29.762 -0.178 0.000 1.857 278 H HN 0.022 nan 8.280 nan 0.000 0.547 279 Y N -0.017 120.338 120.300 0.091 0.000 4.236 279 Y HA -0.253 4.297 4.550 -0.000 0.000 0.220 279 Y C 1.407 177.306 175.900 -0.001 0.000 1.115 279 Y CA 1.287 59.408 58.100 0.035 0.000 1.811 279 Y CB -1.695 36.783 38.460 0.029 0.000 1.581 279 Y HN 1.148 nan 8.280 nan 0.000 0.643 280 G N -0.401 108.426 108.800 0.045 0.000 2.314 280 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.292 280 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.292 280 G C -0.204 174.704 174.900 0.013 0.000 1.059 280 G CA 0.359 45.468 45.100 0.014 0.000 0.982 280 G HN 1.467 nan 8.290 nan 0.000 0.505 281 V N -3.793 116.117 119.914 -0.007 0.000 3.114 281 V HA 0.944 5.064 4.120 -0.000 0.000 0.308 281 V C 0.377 176.418 176.094 -0.089 0.000 1.168 281 V CA -0.869 61.409 62.300 -0.037 0.000 1.015 281 V CB 2.143 33.946 31.823 -0.033 0.000 1.050 281 V HN 0.151 nan 8.190 nan 0.000 0.433 282 K N 0.798 121.136 120.400 -0.104 0.000 2.413 282 K HA 0.716 5.036 4.320 -0.000 0.000 0.204 282 K C 0.187 176.679 176.600 -0.179 0.000 1.041 282 K CA 0.714 56.929 56.287 -0.120 0.000 1.082 282 K CB 0.374 32.835 32.500 -0.064 0.000 0.871 282 K HN 1.666 nan 8.250 nan 0.000 0.535 286 Y N 6.177 126.549 120.300 0.120 0.000 2.367 286 Y HA 0.747 5.297 4.550 -0.000 0.000 0.342 286 Y C 0.347 176.278 175.900 0.051 0.000 0.979 286 Y CA -0.023 58.161 58.100 0.139 0.000 1.161 286 Y CB 1.089 39.666 38.460 0.195 0.000 1.155 286 Y HN 0.560 nan 8.280 nan 0.000 0.503 287 M N 0.906 120.586 119.600 0.133 0.000 2.773 287 M HA 0.668 5.148 4.480 -0.000 0.000 0.270 287 M C -0.415 175.898 176.300 0.022 0.000 1.238 287 M CA -1.223 54.114 55.300 0.061 0.000 0.832 287 M CB 1.222 33.815 32.600 -0.011 0.000 1.672 287 M HN 0.514 nan 8.290 nan 0.000 0.480 288 G N 1.524 110.316 108.800 -0.013 0.000 2.367 288 G HA2 0.505 4.465 3.960 -0.000 0.000 0.282 288 G HA3 0.505 4.465 3.960 -0.000 0.000 0.282 288 G C -0.347 174.482 174.900 -0.119 0.000 1.140 288 G CA -0.052 45.026 45.100 -0.036 0.000 1.088 288 G HN 1.090 nan 8.290 nan 0.000 0.431 289 V N 0.673 120.534 119.914 -0.088 0.000 3.130 289 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 289 V C -2.916 173.165 176.094 -0.021 0.000 1.158 289 V CA -3.144 59.078 62.300 -0.130 0.000 1.029 289 V CB 2.465 34.221 31.823 -0.111 0.000 1.057 289 V HN 0.336 nan 8.190 nan 0.000 0.436 290 P HA 0.362 nan 4.420 nan 0.000 0.284 290 P C -0.137 177.182 177.300 0.032 0.000 1.343 290 P CA 0.268 63.391 63.100 0.038 0.000 0.826 290 P CB 0.498 32.236 31.700 0.062 0.000 0.956 291 T N 1.183 115.759 114.554 0.038 0.000 2.922 291 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 291 T C -0.071 174.651 174.700 0.037 0.000 1.005 291 T CA -0.777 61.346 62.100 0.039 0.000 0.982 291 T CB 0.721 69.635 68.868 0.076 0.000 1.158 291 T HN -0.034 nan 8.240 nan 0.000 0.566 292 I N 1.608 122.199 120.570 0.035 0.000 2.382 292 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 292 I C -0.332 175.805 176.117 0.034 0.000 1.002 292 I CA -1.453 59.863 61.300 0.026 0.000 1.135 292 I CB 0.949 38.957 38.000 0.014 0.000 1.288 292 I HN 0.706 nan 8.210 nan 0.000 0.448 293 I N 5.017 125.604 120.570 0.027 0.000 2.412 293 I HA 0.772 4.942 4.170 -0.000 0.000 0.296 293 I C 0.627 176.721 176.117 -0.038 0.000 0.987 293 I CA -0.256 61.048 61.300 0.005 0.000 1.180 293 I CB 2.224 40.241 38.000 0.028 0.000 1.340 293 I HN 0.683 nan 8.210 nan 0.000 0.455 294 G N 3.741 112.495 108.800 -0.077 0.000 2.815 294 G HA2 0.237 4.196 3.960 -0.000 0.000 0.305 294 G HA3 0.237 4.196 3.960 -0.000 0.000 0.305 294 G C 0.008 174.761 174.900 -0.246 0.000 1.277 294 G CA -0.585 44.438 45.100 -0.129 0.000 0.795 294 G HN 0.654 nan 8.290 nan 0.000 0.528 295 K N -0.609 119.607 120.400 -0.306 0.000 2.585 295 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 295 K C 0.475 176.941 176.600 -0.223 0.000 1.037 295 K CA 1.059 57.056 56.287 -0.484 0.000 0.964 295 K CB 0.095 32.407 32.500 -0.313 0.000 0.787 295 K HN 0.187 nan 8.250 nan 0.000 0.488 296 N N 0.733 119.405 118.700 -0.047 0.000 2.234 296 N HA 0.107 4.847 4.740 -0.000 0.000 0.227 296 N C 0.396 175.991 175.510 0.142 0.000 1.151 296 N CA 0.769 53.866 53.050 0.080 0.000 0.865 296 N CB 1.303 39.818 38.487 0.047 0.000 1.066 296 N HN 0.484 nan 8.380 nan 0.000 0.515 297 G N 0.367 109.238 108.800 0.119 0.000 2.488 297 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 297 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 297 G C -0.476 174.449 174.900 0.042 0.000 1.209 297 G CA -0.373 44.700 45.100 -0.045 0.000 0.929 297 G HN 0.025 nan 8.290 nan 0.000 0.578 298 V N 2.713 122.761 119.914 0.223 0.000 2.403 298 V HA 0.307 4.427 4.120 -0.000 0.000 0.265 298 V C 0.892 177.066 176.094 0.133 0.000 1.034 298 V CA 0.894 63.309 62.300 0.191 0.000 1.036 298 V CB 0.109 32.084 31.823 0.253 0.000 1.032 298 V HN 0.592 nan 8.190 nan 0.000 0.478 302 I N 1.637 122.132 120.570 -0.124 0.000 2.582 302 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 302 I C -0.276 175.659 176.117 -0.303 0.000 1.066 302 I CA -0.681 60.484 61.300 -0.224 0.000 1.053 302 I CB 2.068 39.847 38.000 -0.368 0.000 1.241 302 I HN 0.175 nan 8.210 nan 0.000 0.421 303 L N 5.077 126.224 121.223 -0.127 0.000 2.360 303 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 303 L C -0.091 176.742 176.870 -0.062 0.000 1.057 303 L CA -0.619 54.172 54.840 -0.082 0.000 0.803 303 L CB 0.963 43.020 42.059 -0.004 0.000 1.207 303 L HN 0.534 nan 8.230 nan 0.000 0.445 304 E N 2.822 122.963 120.200 -0.099 0.000 2.073 304 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 304 E C -0.966 175.607 176.600 -0.045 0.000 0.917 304 E CA -0.390 55.891 56.400 -0.198 0.000 0.757 304 E CB 1.374 30.942 29.700 -0.220 0.000 1.111 304 E HN 0.383 nan 8.360 nan 0.000 0.410 305 L N 2.119 123.408 121.223 0.111 0.000 2.439 305 L HA 0.073 4.413 4.340 -0.000 0.000 0.269 305 L C 0.835 177.760 176.870 0.091 0.000 1.179 305 L CA -0.191 54.732 54.840 0.137 0.000 0.828 305 L CB 0.407 42.599 42.059 0.221 0.000 1.106 305 L HN 0.480 nan 8.230 nan 0.000 0.467 306 D N 3.456 123.898 120.400 0.069 0.000 2.671 306 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 306 D C -0.014 176.330 176.300 0.073 0.000 1.102 306 D CA -0.022 54.009 54.000 0.052 0.000 1.044 306 D CB -0.239 40.584 40.800 0.039 0.000 1.113 306 D HN 0.228 nan 8.370 nan 0.000 0.480 307 L N 1.314 122.594 121.223 0.095 0.000 2.461 307 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 307 L C 1.512 178.424 176.870 0.070 0.000 1.197 307 L CA -0.299 54.600 54.840 0.098 0.000 0.836 307 L CB 0.549 42.686 42.059 0.130 0.000 1.105 307 L HN 0.209 nan 8.230 nan 0.000 0.477 308 T N -0.999 113.594 114.554 0.066 0.000 2.849 308 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 308 T C -1.911 172.818 174.700 0.048 0.000 1.004 308 T CA -1.736 60.396 62.100 0.052 0.000 1.021 308 T CB 1.274 70.173 68.868 0.051 0.000 1.013 308 T HN 0.336 nan 8.240 nan 0.000 0.527 309 P HA -0.100 nan 4.420 nan 0.000 0.216 309 P C 1.696 179.017 177.300 0.035 0.000 1.153 309 P CA 0.399 63.519 63.100 0.034 0.000 0.858 309 P CB -0.066 31.650 31.700 0.027 0.000 0.789 310 L N 0.464 121.708 121.223 0.034 0.000 2.017 310 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 310 L C 1.944 178.835 176.870 0.034 0.000 1.073 310 L CA 1.974 56.833 54.840 0.032 0.000 0.745 310 L CB -1.565 40.512 42.059 0.031 0.000 0.894 310 L HN -0.037 nan 8.230 nan 0.000 0.432 311 E N -0.874 119.351 120.200 0.043 0.000 2.110 311 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 311 E C 2.127 178.756 176.600 0.049 0.000 0.988 311 E CA 1.416 57.844 56.400 0.046 0.000 0.804 311 E CB -0.171 29.567 29.700 0.062 0.000 0.745 311 E HN 0.671 nan 8.360 nan 0.000 0.458 312 Q N 0.667 120.501 119.800 0.057 0.000 2.124 312 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 312 Q C 2.150 178.177 176.000 0.046 0.000 0.977 312 Q CA 1.267 57.108 55.803 0.064 0.000 0.850 312 Q CB -0.139 28.636 28.738 0.060 0.000 0.901 312 Q HN 0.122 nan 8.270 nan 0.000 0.429 313 K N 1.144 121.564 120.400 0.035 0.000 2.001 313 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 313 K C 2.081 178.693 176.600 0.020 0.000 1.048 313 K CA 0.769 57.072 56.287 0.026 0.000 0.932 313 K CB -0.113 32.400 32.500 0.022 0.000 0.715 313 K HN 0.101 nan 8.250 nan 0.000 0.437 314 L N 1.048 122.282 121.223 0.019 0.000 2.021 314 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 314 L C 2.566 179.439 176.870 0.005 0.000 1.074 314 L CA 0.923 55.769 54.840 0.010 0.000 0.760 314 L CB -0.527 41.537 42.059 0.008 0.000 0.889 314 L HN 0.325 nan 8.230 nan 0.000 0.433 315 L N 0.072 121.300 121.223 0.009 0.000 2.131 315 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 315 L C 2.293 179.166 176.870 0.004 0.000 1.092 315 L CA 2.032 56.870 54.840 -0.004 0.000 0.759 315 L CB -1.132 40.928 42.059 0.001 0.000 0.903 315 L HN 0.149 nan 8.230 nan 0.000 0.435 316 G N -0.841 107.969 108.800 0.017 0.000 2.480 316 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 316 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 316 G C 1.413 176.319 174.900 0.011 0.000 1.200 316 G CA 0.915 46.026 45.100 0.018 0.000 0.782 316 G HN 0.514 nan 8.290 nan 0.000 0.554 317 E N 0.126 120.331 120.200 0.009 0.000 2.097 317 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 317 E C 2.714 179.316 176.600 0.003 0.000 1.000 317 E CA 1.262 57.666 56.400 0.007 0.000 0.804 317 E CB -0.229 29.474 29.700 0.006 0.000 0.740 317 E HN 0.387 nan 8.360 nan 0.000 0.454 318 S N 0.377 116.076 115.700 -0.001 0.000 2.359 318 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 318 S C 1.947 176.546 174.600 -0.002 0.000 1.035 318 S CA 1.138 59.334 58.200 -0.006 0.000 1.018 318 S CB -0.283 62.908 63.200 -0.015 0.000 0.876 318 S HN 0.219 nan 8.310 nan 0.000 0.448 319 I N 1.863 122.433 120.570 -0.001 0.000 2.335 319 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 319 I C 2.180 178.304 176.117 0.012 0.000 1.129 319 I CA 1.012 62.315 61.300 0.005 0.000 1.402 319 I CB -0.687 37.316 38.000 0.006 0.000 1.069 319 I HN 0.352 nan 8.210 nan 0.000 0.424 320 N N 1.215 119.922 118.700 0.011 0.000 2.135 320 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 320 N C 1.686 177.203 175.510 0.013 0.000 1.027 320 N CA 1.193 54.251 53.050 0.013 0.000 0.849 320 N CB -0.265 38.229 38.487 0.012 0.000 1.002 320 N HN 0.461 nan 8.380 nan 0.000 0.425 321 E N 0.590 120.795 120.200 0.008 0.000 2.219 321 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 321 E C 1.918 178.520 176.600 0.004 0.000 0.998 321 E CA 0.750 57.151 56.400 0.003 0.000 0.818 321 E CB 0.066 29.764 29.700 -0.004 0.000 0.741 321 E HN 0.121 nan 8.360 nan 0.000 0.477 322 V N 1.556 121.478 119.914 0.013 0.000 2.255 322 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 322 V C 1.648 177.760 176.094 0.030 0.000 1.038 322 V CA 2.145 64.459 62.300 0.023 0.000 1.008 322 V CB -0.628 31.220 31.823 0.040 0.000 0.645 322 V HN 0.221 nan 8.190 nan 0.000 0.449 323 N N 0.035 118.756 118.700 0.035 0.000 2.149 323 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 323 N C 1.761 177.289 175.510 0.030 0.000 1.019 323 N CA 1.882 54.955 53.050 0.039 0.000 0.857 323 N CB -0.581 37.927 38.487 0.036 0.000 0.997 323 N HN 0.438 nan 8.380 nan 0.000 0.426 324 T N 1.305 115.871 114.554 0.021 0.000 2.486 324 T HA -0.138 4.212 4.350 -0.000 0.000 0.257 324 T C 1.872 176.579 174.700 0.012 0.000 1.175 324 T CA 1.428 63.538 62.100 0.017 0.000 1.207 324 T CB -0.586 68.289 68.868 0.011 0.000 0.864 324 T HN 0.180 nan 8.240 nan 0.000 0.405 325 I N 1.014 121.582 120.570 -0.003 0.000 2.399 325 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 325 I C 2.701 178.801 176.117 -0.029 0.000 1.146 325 I CA 0.876 62.159 61.300 -0.028 0.000 1.412 325 I CB -0.477 37.493 38.000 -0.049 0.000 1.076 325 I HN 0.224 nan 8.210 nan 0.000 0.432 326 S N 0.567 116.268 115.700 0.002 0.000 2.402 326 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 326 S C 1.974 176.593 174.600 0.031 0.000 1.021 326 S CA 1.242 59.455 58.200 0.022 0.000 0.974 326 S CB 0.018 63.249 63.200 0.053 0.000 0.800 326 S HN 0.411 nan 8.310 nan 0.000 0.484 327 K N 0.356 120.776 120.400 0.032 0.000 2.076 327 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 327 K C 1.959 178.590 176.600 0.052 0.000 1.051 327 K CA 1.085 57.398 56.287 0.043 0.000 0.949 327 K CB -0.381 32.143 32.500 0.041 0.000 0.726 327 K HN 0.157 nan 8.250 nan 0.000 0.443 328 V N 1.929 121.868 119.914 0.043 0.000 2.370 328 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 328 V C 2.118 178.273 176.094 0.102 0.000 1.068 328 V CA 1.675 64.020 62.300 0.076 0.000 1.061 328 V CB -0.368 31.479 31.823 0.041 0.000 0.656 328 V HN 0.277 nan 8.190 nan 0.000 0.455 329 L N -0.892 120.339 121.223 0.014 0.000 2.375 329 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 329 L C 1.916 178.851 176.870 0.108 0.000 1.108 329 L CA 1.485 56.337 54.840 0.019 0.000 0.830 329 L CB -0.465 41.535 42.059 -0.098 0.000 0.959 329 L HN 0.232 nan 8.230 nan 0.000 0.457 330 D N -0.487 119.966 120.400 0.088 0.000 2.264 330 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 330 D C 0.993 177.347 176.300 0.089 0.000 0.966 330 D CA 0.528 54.579 54.000 0.085 0.000 0.864 330 D CB 0.304 41.142 40.800 0.063 0.000 0.933 330 D HN 0.506 nan 8.370 nan 0.000 0.499 331 N N 0.563 119.327 118.700 0.107 0.000 2.218 331 N HA 0.197 4.937 4.740 -0.000 0.000 0.231 331 N C 1.000 176.581 175.510 0.119 0.000 1.036 331 N CA 0.869 53.977 53.050 0.096 0.000 1.139 331 N CB -0.378 38.160 38.487 0.086 0.000 1.456 331 N HN 0.058 nan 8.380 nan 0.000 0.608 332 A N 0.674 123.578 122.820 0.141 0.000 6.507 332 A HA -0.156 4.164 4.320 -0.000 0.000 0.242 332 A C -2.127 175.464 177.584 0.012 0.000 2.201 332 A CA 0.037 52.126 52.037 0.087 0.000 0.699 332 A CB -2.606 16.515 19.000 0.202 0.000 0.971 332 A HN 0.422 nan 8.150 nan 0.000 0.369 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 333 P CB 0.000 31.671 31.700 -0.048 0.000 0.726