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 3hzo_1_A DATA FIRST_RESID -13 DATA SEQUENCE ENLYFQGAMD PEFRVINLAY DDNGTGDPVV FIAGRGGAGR TWHPHQVPAF DATA SEQUENCE LAAGYRCITF DNRGIGATEN AEGFTTQTMV ADTAALIETL DIAPARVVGV DATA SEQUENCE SMGAFIAQEL MVVAPELVSS AVLMATRGRL DRARQFFNKA EAELYDSGVQ DATA SEQUENCE LPPTYDARAR LLENFSRKTL NDDVAVGDWI AMFSMWPIKS TPGLRCQLDC DATA SEQUENCE APQTNRLPAY RNIAAPVLVI GFADDVVTPP YLGREVADAL PNGRYLQIPD DATA SEQUENCE AGHLGFFERP EAVNTAMLKF FASVK 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 -13 E HA 0.000 nan 4.350 nan 0.000 0.291 -13 E C 0.000 176.543 176.600 -0.095 0.000 1.382 -13 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 -13 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 -12 N N 1.332 119.965 118.700 -0.112 0.000 2.653 -12 N HA 0.361 5.103 4.740 0.004 0.000 0.261 -12 N C -0.955 174.379 175.510 -0.293 0.000 1.216 -12 N CA -0.209 52.725 53.050 -0.193 0.000 0.784 -12 N CB 1.083 39.559 38.487 -0.019 0.000 1.327 -12 N HN 0.082 nan 8.380 nan 0.000 0.539 -11 L N 1.551 122.472 121.223 -0.504 0.000 2.343 -11 L HA 0.580 4.923 4.340 0.004 0.000 0.275 -11 L C -0.773 175.725 176.870 -0.621 0.000 1.056 -11 L CA -0.680 53.850 54.840 -0.515 0.000 0.804 -11 L CB 0.635 42.181 42.059 -0.855 0.000 1.203 -11 L HN 0.353 nan 8.230 nan 0.000 0.440 -10 Y N 1.355 121.743 120.300 0.148 0.000 2.524 -10 Y HA 0.568 5.121 4.550 0.004 0.000 0.347 -10 Y C -0.334 175.836 175.900 0.451 0.000 1.005 -10 Y CA -0.787 57.475 58.100 0.271 0.000 1.025 -10 Y CB 2.238 40.758 38.460 0.101 0.000 1.275 -10 Y HN 0.432 nan 8.280 nan 0.000 0.460 -9 F N -0.509 119.667 119.950 0.378 0.000 2.629 -9 F HA 0.604 5.133 4.527 0.004 0.000 0.316 -9 F C -1.115 174.753 175.800 0.114 0.000 1.081 -9 F CA -1.421 56.681 58.000 0.169 0.000 0.954 -9 F CB 1.725 40.700 39.000 -0.041 0.000 1.337 -9 F HN 0.436 nan 8.300 nan 0.000 0.474 -8 Q N 1.843 121.696 119.800 0.090 0.000 2.294 -8 Q HA 0.549 4.891 4.340 0.004 0.000 0.257 -8 Q C 0.090 176.021 176.000 -0.115 0.000 0.955 -8 Q CA -0.435 55.330 55.803 -0.063 0.000 0.936 -8 Q CB 1.309 30.063 28.738 0.026 0.000 1.188 -8 Q HN 1.104 nan 8.270 nan 0.000 0.420 -7 G N 2.292 110.933 108.800 -0.265 0.000 2.616 -7 G HA2 0.453 4.416 3.960 0.004 0.000 0.268 -7 G HA3 0.453 4.416 3.960 0.004 0.000 0.268 -7 G C -0.486 174.401 174.900 -0.022 0.000 1.213 -7 G CA -0.149 44.860 45.100 -0.152 0.000 0.926 -7 G HN 0.869 nan 8.290 nan 0.000 0.523 -6 A N -0.041 122.789 122.820 0.017 0.000 2.448 -6 A HA 0.429 4.751 4.320 0.004 0.000 0.239 -6 A C 0.700 178.290 177.584 0.010 0.000 1.080 -6 A CA -0.195 51.857 52.037 0.025 0.000 0.779 -6 A CB 0.132 19.153 19.000 0.035 0.000 1.026 -6 A HN 0.830 nan 8.150 nan 0.000 0.499 -5 M N 1.969 121.584 119.600 0.025 0.000 2.238 -5 M HA 0.150 4.633 4.480 0.004 0.000 0.350 -5 M C -0.002 176.303 176.300 0.008 0.000 1.321 -5 M CA -0.288 55.029 55.300 0.028 0.000 1.097 -5 M CB 0.161 32.799 32.600 0.063 0.000 1.713 -5 M HN 0.880 nan 8.290 nan 0.000 0.455 -4 D N 5.805 126.196 120.400 -0.015 0.000 2.411 -4 D HA 0.317 4.959 4.640 0.004 0.000 0.251 -4 D C -2.382 173.817 176.300 -0.169 0.000 1.201 -4 D CA -1.896 52.080 54.000 -0.041 0.000 0.996 -4 D CB -0.138 40.662 40.800 0.000 0.000 1.101 -4 D HN 0.331 nan 8.370 nan 0.000 0.504 -3 P HA 0.065 nan 4.420 nan 0.000 0.242 -3 P C -0.182 176.657 177.300 -0.768 0.000 1.197 -3 P CA 0.654 63.528 63.100 -0.378 0.000 0.765 -3 P CB 0.193 31.777 31.700 -0.194 0.000 0.936 -2 E N -1.155 118.707 120.200 -0.564 0.000 2.451 -2 E HA 0.194 4.546 4.350 0.004 0.000 0.194 -2 E C -0.203 176.172 176.600 -0.375 0.000 1.027 -2 E CA -0.256 55.816 56.400 -0.546 0.000 0.914 -2 E CB -0.928 28.685 29.700 -0.145 0.000 1.054 -2 E HN 0.103 nan 8.360 nan 0.000 0.461 -1 F N -0.998 118.971 119.950 0.031 0.000 3.018 -1 F HA -0.324 4.206 4.527 0.004 0.000 0.287 -1 F C 0.270 176.081 175.800 0.018 0.000 0.813 -1 F CA 0.311 58.325 58.000 0.023 0.000 1.209 -1 F CB -2.214 36.797 39.000 0.018 0.000 1.321 -1 F HN -0.000 nan 8.300 nan 0.000 0.477 0 R N -0.026 120.522 120.500 0.080 0.000 2.540 0 R HA 0.797 5.139 4.340 0.004 0.000 0.287 0 R C -0.636 175.681 176.300 0.029 0.000 0.980 0 R CA -1.046 55.088 56.100 0.057 0.000 0.966 0 R CB 2.319 32.639 30.300 0.033 0.000 1.106 0 R HN 0.010 nan 8.270 nan 0.000 0.480 1 V N 4.959 124.885 119.914 0.019 0.000 2.378 1 V HA 0.373 4.495 4.120 0.004 0.000 0.288 1 V C 0.112 176.188 176.094 -0.030 0.000 1.016 1 V CA -0.652 61.646 62.300 -0.004 0.000 0.840 1 V CB 1.043 32.870 31.823 0.006 0.000 0.994 1 V HN 0.622 nan 8.190 nan 0.000 0.431 2 I N 1.770 122.305 120.570 -0.059 0.000 2.947 2 I HA 0.723 4.895 4.170 0.004 0.000 0.314 2 I C -0.254 175.788 176.117 -0.125 0.000 1.028 2 I CA -0.821 60.430 61.300 -0.082 0.000 1.077 2 I CB 1.727 39.677 38.000 -0.084 0.000 1.274 2 I HN 0.330 nan 8.210 nan 0.000 0.485 3 N N 3.034 121.658 118.700 -0.127 0.000 2.473 3 N HA 0.613 5.355 4.740 0.004 0.000 0.291 3 N C -1.067 174.382 175.510 -0.102 0.000 1.083 3 N CA -0.343 52.624 53.050 -0.140 0.000 0.951 3 N CB 1.950 40.366 38.487 -0.119 0.000 1.164 3 N HN 0.517 nan 8.380 nan 0.000 0.480 4 L N 0.971 122.062 121.223 -0.219 0.000 2.346 4 L HA 0.655 4.997 4.340 0.004 0.000 0.274 4 L C 0.404 177.402 176.870 0.214 0.000 1.007 4 L CA -1.174 53.621 54.840 -0.075 0.000 0.818 4 L CB 1.706 43.566 42.059 -0.332 0.000 1.284 4 L HN 0.440 nan 8.230 nan 0.000 0.424 5 A N 2.416 125.394 122.820 0.263 0.000 2.371 5 A HA 0.555 4.877 4.320 0.004 0.000 0.257 5 A C -0.983 176.819 177.584 0.364 0.000 1.089 5 A CA 0.014 52.091 52.037 0.067 0.000 0.794 5 A CB 0.258 19.207 19.000 -0.084 0.000 1.029 5 A HN 0.674 nan 8.150 nan 0.000 0.488 6 Y N -0.562 119.803 120.300 0.108 0.000 2.638 6 Y HA 0.778 5.330 4.550 0.004 0.000 0.339 6 Y C -1.038 174.913 175.900 0.084 0.000 1.084 6 Y CA -1.430 56.791 58.100 0.201 0.000 1.068 6 Y CB 1.377 39.976 38.460 0.232 0.000 1.294 6 Y HN 0.546 nan 8.280 nan 0.000 0.480 7 D N 0.743 121.244 120.400 0.168 0.000 2.575 7 D HA 0.263 4.905 4.640 0.004 0.000 0.236 7 D C -1.942 174.482 176.300 0.206 0.000 1.075 7 D CA -0.265 53.773 54.000 0.063 0.000 0.860 7 D CB 2.345 43.263 40.800 0.196 0.000 1.475 7 D HN 0.702 nan 8.370 nan 0.000 0.474 8 D N 1.701 122.173 120.400 0.119 0.000 2.736 8 D HA 0.289 4.931 4.640 0.004 0.000 0.243 8 D C -1.258 175.109 176.300 0.110 0.000 1.304 8 D CA -0.392 53.708 54.000 0.167 0.000 0.934 8 D CB 0.901 41.827 40.800 0.210 0.000 1.382 8 D HN 0.264 nan 8.370 nan 0.000 0.571 9 N N 1.669 120.436 118.700 0.112 0.000 2.229 9 N HA 0.662 5.404 4.740 0.004 0.000 0.298 9 N C 0.184 175.745 175.510 0.084 0.000 1.114 9 N CA -0.274 52.831 53.050 0.092 0.000 0.776 9 N CB 2.154 40.701 38.487 0.100 0.000 1.501 9 N HN 0.705 nan 8.380 nan 0.000 0.474 10 G N 0.035 108.876 108.800 0.070 0.000 2.796 10 G HA2 -0.245 3.717 3.960 0.004 0.000 0.571 10 G HA3 -0.245 3.717 3.960 0.004 0.000 0.571 10 G C 0.248 175.177 174.900 0.048 0.000 1.370 10 G CA 0.199 45.336 45.100 0.063 0.000 0.856 10 G HN 0.686 nan 8.290 nan 0.000 0.538 11 T N -2.361 112.213 114.554 0.032 0.000 3.087 11 T HA 0.591 4.943 4.350 0.004 0.000 0.283 11 T C 1.447 176.146 174.700 -0.002 0.000 0.956 11 T CA 1.125 63.233 62.100 0.015 0.000 0.894 11 T CB 0.464 69.337 68.868 0.007 0.000 1.160 11 T HN 1.950 nan 8.240 nan 0.000 0.532 12 G N 1.059 109.859 108.800 -0.001 0.000 2.504 12 G HA2 0.417 4.379 3.960 0.004 0.000 0.257 12 G HA3 0.417 4.379 3.960 0.004 0.000 0.257 12 G C -0.799 174.080 174.900 -0.036 0.000 1.451 12 G CA -0.549 44.525 45.100 -0.043 0.000 1.059 12 G HN 0.270 nan 8.290 nan 0.000 0.550 13 D N 1.395 121.744 120.400 -0.085 0.000 2.417 13 D HA 0.274 4.917 4.640 0.004 0.000 0.250 13 D C -2.119 174.224 176.300 0.072 0.000 1.166 13 D CA -0.519 53.462 54.000 -0.032 0.000 0.881 13 D CB 1.202 41.964 40.800 -0.064 0.000 1.164 13 D HN -0.085 nan 8.370 nan 0.000 0.467 14 P HA 0.088 nan 4.420 nan 0.000 0.276 14 P C -0.602 176.628 177.300 -0.116 0.000 1.243 14 P CA -0.282 62.799 63.100 -0.033 0.000 0.768 14 P CB 0.839 32.497 31.700 -0.071 0.000 0.856 15 V N 5.064 124.883 119.914 -0.159 0.000 2.448 15 V HA 0.263 4.385 4.120 0.004 0.000 0.295 15 V C 0.133 175.992 176.094 -0.391 0.000 1.025 15 V CA -0.765 61.284 62.300 -0.419 0.000 0.859 15 V CB 2.251 33.661 31.823 -0.687 0.000 0.988 15 V HN 0.201 nan 8.190 nan 0.000 0.431 16 V N 5.519 125.184 119.914 -0.416 0.000 2.383 16 V HA 0.433 4.555 4.120 0.004 0.000 0.275 16 V C -0.412 175.414 176.094 -0.448 0.000 1.036 16 V CA -0.266 61.872 62.300 -0.271 0.000 0.889 16 V CB 0.965 32.669 31.823 -0.199 0.000 0.985 16 V HN 0.646 nan 8.190 nan 0.000 0.459 17 F N 5.477 125.227 119.950 -0.333 0.000 2.408 17 F HA 0.577 5.106 4.527 0.004 0.000 0.344 17 F C 0.388 176.082 175.800 -0.177 0.000 1.112 17 F CA -0.475 57.131 58.000 -0.656 0.000 1.096 17 F CB 1.133 39.224 39.000 -1.516 0.000 1.129 17 F HN 0.275 nan 8.300 nan 0.000 0.486 18 I N 3.674 124.306 120.570 0.103 0.000 2.390 18 I HA 0.469 4.641 4.170 0.004 0.000 0.283 18 I C 0.086 176.468 176.117 0.443 0.000 1.016 18 I CA -0.793 60.649 61.300 0.237 0.000 1.151 18 I CB 1.127 39.233 38.000 0.176 0.000 1.293 18 I HN 0.654 nan 8.210 nan 0.000 0.458 19 A N 4.602 127.647 122.820 0.376 0.000 2.346 19 A HA 0.687 5.009 4.320 0.004 0.000 0.252 19 A C 0.764 178.374 177.584 0.043 0.000 1.089 19 A CA 0.125 52.248 52.037 0.143 0.000 0.797 19 A CB 0.220 19.177 19.000 -0.071 0.000 1.047 19 A HN 0.794 nan 8.150 nan 0.000 0.494 20 G N -0.749 108.026 108.800 -0.041 0.000 2.588 20 G HA2 0.433 4.395 3.960 0.004 0.000 0.278 20 G HA3 0.433 4.395 3.960 0.004 0.000 0.278 20 G C 0.331 175.245 174.900 0.022 0.000 1.307 20 G CA -0.575 44.534 45.100 0.016 0.000 1.016 20 G HN 0.982 nan 8.290 nan 0.000 0.503 21 R N -0.703 119.829 120.500 0.055 0.000 2.538 21 R HA 0.353 4.695 4.340 0.004 0.000 0.282 21 R C 1.381 177.693 176.300 0.021 0.000 1.009 21 R CA 1.318 57.449 56.100 0.051 0.000 1.063 21 R CB -0.175 30.159 30.300 0.056 0.000 0.945 21 R HN 1.290 nan 8.270 nan 0.000 0.414 22 G N 2.362 111.176 108.800 0.022 0.000 2.253 22 G HA2 -0.259 3.703 3.960 0.004 0.000 0.251 22 G HA3 -0.259 3.703 3.960 0.004 0.000 0.251 22 G C 0.271 175.178 174.900 0.012 0.000 0.998 22 G CA -0.017 45.091 45.100 0.014 0.000 0.621 22 G HN 0.971 nan 8.290 nan 0.000 0.524 23 G N 0.372 109.164 108.800 -0.014 0.000 2.338 23 G HA2 0.776 4.738 3.960 0.004 0.000 0.298 23 G HA3 0.776 4.738 3.960 0.004 0.000 0.298 23 G C 0.251 175.150 174.900 -0.003 0.000 1.140 23 G CA 0.809 45.888 45.100 -0.034 0.000 0.860 23 G HN 1.403 nan 8.290 nan 0.000 0.470 24 A N 1.600 124.459 122.820 0.064 0.000 2.271 24 A HA 0.661 4.984 4.320 0.004 0.000 0.288 24 A C 1.825 179.467 177.584 0.097 0.000 1.094 24 A CA 0.259 52.346 52.037 0.084 0.000 0.828 24 A CB 0.620 19.699 19.000 0.131 0.000 1.091 24 A HN 1.284 nan 8.150 nan 0.000 0.493 25 G N -0.319 108.561 108.800 0.132 0.000 2.517 25 G HA2 -0.281 3.682 3.960 0.004 0.000 0.222 25 G HA3 -0.281 3.682 3.960 0.004 0.000 0.222 25 G C 1.430 176.563 174.900 0.388 0.000 1.109 25 G CA 1.196 46.466 45.100 0.283 0.000 0.746 25 G HN 0.822 nan 8.290 nan 0.000 0.576 26 R N 0.804 121.471 120.500 0.278 0.000 2.280 26 R HA -0.060 4.282 4.340 0.004 0.000 0.207 26 R C 2.473 179.082 176.300 0.515 0.000 1.043 26 R CA 1.649 57.930 56.100 0.302 0.000 1.006 26 R CB -0.521 29.862 30.300 0.138 0.000 0.885 26 R HN 0.441 nan 8.270 nan 0.000 0.467 27 T N -2.998 111.759 114.554 0.337 0.000 3.007 27 T HA -0.096 4.256 4.350 0.004 0.000 0.270 27 T C 1.217 175.980 174.700 0.104 0.000 1.107 27 T CA 0.595 62.761 62.100 0.110 0.000 1.118 27 T CB -0.331 68.391 68.868 -0.243 0.000 0.889 27 T HN 0.484 nan 8.240 nan 0.000 0.506 28 W N 0.604 122.035 121.300 0.218 0.000 2.863 28 W HA 0.275 4.937 4.660 0.003 0.000 0.258 28 W C 2.482 178.915 176.519 -0.144 0.000 1.298 28 W CA -0.314 57.006 57.345 -0.041 0.000 1.451 28 W CB -0.230 28.974 29.460 -0.427 0.000 1.107 28 W HN 0.352 nan 8.180 nan 0.000 0.641 29 H N 0.362 119.548 119.070 0.193 0.000 2.352 29 H HA -0.105 4.453 4.556 0.004 0.000 0.299 29 H C -0.591 174.758 175.328 0.035 0.000 1.097 29 H CA 1.638 57.750 56.048 0.107 0.000 1.311 29 H CB -1.743 28.094 29.762 0.125 0.000 1.377 29 H HN 0.111 nan 8.280 nan 0.000 0.504 30 P HA -0.101 nan 4.420 nan 0.000 0.216 30 P C 1.191 178.219 177.300 -0.453 0.000 1.153 30 P CA 1.476 64.425 63.100 -0.252 0.000 0.844 30 P CB 0.149 31.583 31.700 -0.445 0.000 0.787 31 H N -2.724 116.295 119.070 -0.084 0.000 3.017 31 H HA 0.256 4.815 4.556 0.004 0.000 0.255 31 H C 1.624 177.011 175.328 0.098 0.000 0.990 31 H CA 0.379 56.400 56.048 -0.045 0.000 1.205 31 H CB 0.392 30.050 29.762 -0.174 0.000 1.460 31 H HN 0.064 nan 8.280 nan 0.000 0.478 32 Q N 0.492 120.431 119.800 0.232 0.000 2.141 32 Q HA 0.043 4.385 4.340 0.004 0.000 0.194 32 Q C 2.558 178.656 176.000 0.163 0.000 0.975 32 Q CA 0.779 56.742 55.803 0.267 0.000 0.834 32 Q CB -0.332 28.543 28.738 0.228 0.000 0.916 32 Q HN 0.028 nan 8.270 nan 0.000 0.484 33 V N 2.131 121.955 119.914 -0.151 0.000 2.282 33 V HA -0.245 3.878 4.120 0.004 0.000 0.249 33 V C -0.971 175.160 176.094 0.063 0.000 1.057 33 V CA 2.351 64.545 62.300 -0.178 0.000 1.032 33 V CB -1.579 29.948 31.823 -0.493 0.000 0.645 33 V HN 0.292 nan 8.190 nan 0.000 0.447 34 P HA -0.152 nan 4.420 nan 0.000 0.215 34 P C 1.682 179.068 177.300 0.144 0.000 1.153 34 P CA 2.097 65.258 63.100 0.101 0.000 0.853 34 P CB -0.181 31.569 31.700 0.084 0.000 0.788 35 A N -1.672 121.258 122.820 0.183 0.000 1.930 35 A HA -0.153 4.169 4.320 0.004 0.000 0.217 35 A C 2.026 179.702 177.584 0.153 0.000 1.175 35 A CA 1.355 53.481 52.037 0.148 0.000 0.627 35 A CB -1.731 17.351 19.000 0.137 0.000 0.815 35 A HN 0.102 nan 8.150 nan 0.000 0.443 36 F N -0.175 119.862 119.950 0.145 0.000 2.206 36 F HA -0.008 4.521 4.527 0.003 0.000 0.298 36 F C 2.098 178.041 175.800 0.238 0.000 1.090 36 F CA 0.965 59.099 58.000 0.223 0.000 1.323 36 F CB -0.181 38.943 39.000 0.206 0.000 1.028 36 F HN 0.090 nan 8.300 nan 0.000 0.492 37 L N -0.510 120.902 121.223 0.315 0.000 2.046 37 L HA -0.204 4.138 4.340 0.004 0.000 0.208 37 L C 2.638 179.590 176.870 0.137 0.000 1.077 37 L CA 1.162 56.119 54.840 0.196 0.000 0.747 37 L CB -0.975 41.165 42.059 0.134 0.000 0.896 37 L HN 0.109 nan 8.230 nan 0.000 0.432 38 A N -0.285 122.607 122.820 0.121 0.000 2.172 38 A HA 0.034 4.357 4.320 0.004 0.000 0.216 38 A C 2.171 179.791 177.584 0.061 0.000 1.154 38 A CA 1.356 53.438 52.037 0.075 0.000 0.701 38 A CB -0.418 18.619 19.000 0.063 0.000 0.789 38 A HN 0.395 nan 8.150 nan 0.000 0.465 39 A N -1.912 120.966 122.820 0.097 0.000 2.308 39 A HA 0.459 4.781 4.320 0.004 0.000 0.217 39 A C 1.545 179.097 177.584 -0.054 0.000 1.216 39 A CA 0.950 53.027 52.037 0.067 0.000 0.864 39 A CB -0.630 18.463 19.000 0.155 0.000 0.902 39 A HN 1.761 nan 8.150 nan 0.000 0.499 40 G N -1.712 107.073 108.800 -0.024 0.000 2.132 40 G HA2 -0.264 3.698 3.960 0.004 0.000 0.228 40 G HA3 -0.264 3.698 3.960 0.004 0.000 0.228 40 G C -0.213 174.557 174.900 -0.216 0.000 1.000 40 G CA 0.194 45.217 45.100 -0.127 0.000 0.693 40 G HN 0.410 nan 8.290 nan 0.000 0.515 41 Y N -0.191 120.159 120.300 0.083 0.000 2.352 41 Y HA 0.632 5.184 4.550 0.004 0.000 0.326 41 Y C 0.966 176.924 175.900 0.096 0.000 1.166 41 Y CA -0.827 57.335 58.100 0.103 0.000 1.182 41 Y CB 0.962 39.574 38.460 0.252 0.000 1.216 41 Y HN 0.236 nan 8.280 nan 0.000 0.474 42 R N 2.228 122.850 120.500 0.203 0.000 2.349 42 R HA 0.595 4.937 4.340 0.004 0.000 0.299 42 R C -1.725 174.659 176.300 0.139 0.000 1.027 42 R CA -0.306 55.874 56.100 0.133 0.000 0.958 42 R CB 0.364 30.705 30.300 0.068 0.000 1.047 42 R HN 0.792 nan 8.270 nan 0.000 0.468 43 C N 6.441 125.821 119.300 0.134 0.000 2.319 43 C HA 0.522 4.985 4.460 0.004 0.000 0.323 43 C C -0.232 174.841 174.990 0.139 0.000 1.277 43 C CA -1.006 58.103 59.018 0.153 0.000 1.517 43 C CB 0.459 28.240 27.740 0.068 0.000 2.206 43 C HN 0.629 nan 8.230 nan 0.000 0.486 44 I N 4.109 124.777 120.570 0.163 0.000 2.339 44 I HA 0.480 4.652 4.170 0.004 0.000 0.290 44 I C 0.536 176.831 176.117 0.298 0.000 0.994 44 I CA 0.238 61.652 61.300 0.190 0.000 1.191 44 I CB 1.301 39.333 38.000 0.055 0.000 1.343 44 I HN 0.780 nan 8.210 nan 0.000 0.458 45 T N 3.333 118.112 114.554 0.375 0.000 2.924 45 T HA 0.878 5.230 4.350 0.004 0.000 0.291 45 T C -0.655 174.431 174.700 0.644 0.000 1.045 45 T CA -0.593 61.794 62.100 0.479 0.000 1.015 45 T CB 2.487 71.635 68.868 0.465 0.000 1.103 45 T HN 0.456 nan 8.240 nan 0.000 0.496 46 F N -1.540 118.600 119.950 0.318 0.000 2.713 46 F HA 0.669 5.198 4.527 0.004 0.000 0.311 46 F C -1.897 174.068 175.800 0.275 0.000 1.141 46 F CA -1.444 56.744 58.000 0.313 0.000 0.939 46 F CB 0.462 39.675 39.000 0.355 0.000 1.325 46 F HN 0.368 nan 8.300 nan 0.000 0.453 47 D N 2.394 122.958 120.400 0.274 0.000 2.393 47 D HA 0.200 4.842 4.640 0.004 0.000 0.232 47 D C -0.234 176.132 176.300 0.110 0.000 1.192 47 D CA -0.036 54.026 54.000 0.104 0.000 0.882 47 D CB 0.249 41.130 40.800 0.136 0.000 1.038 47 D HN 0.401 nan 8.370 nan 0.000 0.499 48 N N 1.538 120.172 118.700 -0.110 0.000 2.265 48 N HA -0.106 4.636 4.740 0.004 0.000 0.231 48 N C 0.723 176.235 175.510 0.002 0.000 1.266 48 N CA 0.242 53.289 53.050 -0.005 0.000 0.862 48 N CB 0.687 39.146 38.487 -0.046 0.000 1.100 48 N HN 0.365 nan 8.380 nan 0.000 0.439 49 R N 0.215 120.667 120.500 -0.081 0.000 2.570 49 R HA 0.143 4.486 4.340 0.004 0.000 0.277 49 R C 0.933 177.036 176.300 -0.328 0.000 1.039 49 R CA 1.071 56.988 56.100 -0.305 0.000 1.065 49 R CB -0.134 29.796 30.300 -0.616 0.000 0.964 49 R HN 0.804 nan 8.270 nan 0.000 0.428 50 G N 3.406 112.087 108.800 -0.200 0.000 2.157 50 G HA2 -0.197 3.765 3.960 0.004 0.000 0.248 50 G HA3 -0.197 3.765 3.960 0.004 0.000 0.248 50 G C -0.187 174.748 174.900 0.058 0.000 0.979 50 G CA -0.026 45.099 45.100 0.041 0.000 0.650 50 G HN 0.457 nan 8.290 nan 0.000 0.529 51 I N 0.211 120.797 120.570 0.026 0.000 2.689 51 I HA 0.610 4.782 4.170 0.004 0.000 0.299 51 I C 1.554 177.701 176.117 0.049 0.000 1.059 51 I CA 0.716 62.042 61.300 0.043 0.000 1.055 51 I CB 0.962 38.983 38.000 0.035 0.000 1.243 51 I HN 0.980 nan 8.210 nan 0.000 0.425 52 G N 4.745 113.577 108.800 0.054 0.000 2.672 52 G HA2 -0.374 3.588 3.960 0.004 0.000 0.332 52 G HA3 -0.374 3.588 3.960 0.004 0.000 0.332 52 G C 1.051 175.986 174.900 0.057 0.000 1.213 52 G CA 1.159 46.293 45.100 0.057 0.000 0.980 52 G HN 0.925 nan 8.290 nan 0.000 0.548 53 A N -0.412 122.452 122.820 0.073 0.000 2.172 53 A HA 0.350 4.672 4.320 0.004 0.000 0.216 53 A C 2.151 179.762 177.584 0.045 0.000 1.154 53 A CA 2.890 54.968 52.037 0.069 0.000 0.701 53 A CB -0.573 18.491 19.000 0.107 0.000 0.789 53 A HN 2.078 nan 8.150 nan 0.000 0.465 54 T N -2.272 112.304 114.554 0.037 0.000 3.269 54 T HA 0.228 4.580 4.350 0.004 0.000 0.269 54 T C 0.905 175.623 174.700 0.030 0.000 0.993 54 T CA 0.342 62.450 62.100 0.013 0.000 0.909 54 T CB -0.101 68.748 68.868 -0.031 0.000 1.115 54 T HN 0.667 nan 8.240 nan 0.000 0.543 55 E N 1.198 121.425 120.200 0.046 0.000 2.338 55 E HA -0.103 4.250 4.350 0.004 0.000 0.197 55 E C 1.063 177.710 176.600 0.077 0.000 1.007 55 E CA 0.549 56.987 56.400 0.062 0.000 0.849 55 E CB -0.207 29.528 29.700 0.058 0.000 0.774 55 E HN 0.370 nan 8.360 nan 0.000 0.506 56 N N 1.049 119.791 118.700 0.069 0.000 2.336 56 N HA 0.117 4.859 4.740 0.004 0.000 0.189 56 N C 0.011 175.579 175.510 0.097 0.000 1.113 56 N CA 0.578 53.675 53.050 0.077 0.000 0.858 56 N CB 0.583 39.106 38.487 0.060 0.000 0.970 56 N HN 0.217 nan 8.380 nan 0.000 0.471 57 A N 1.628 124.516 122.820 0.113 0.000 2.540 57 A HA 0.189 4.512 4.320 0.004 0.000 0.239 57 A C 0.593 178.367 177.584 0.317 0.000 1.061 57 A CA 0.221 52.361 52.037 0.171 0.000 0.758 57 A CB 0.111 19.156 19.000 0.075 0.000 0.991 57 A HN 0.423 nan 8.150 nan 0.000 0.502 58 E N 0.490 120.852 120.200 0.271 0.000 2.459 58 E HA 0.652 5.004 4.350 0.004 0.000 0.275 58 E C 0.381 177.053 176.600 0.121 0.000 0.987 58 E CA -0.939 55.551 56.400 0.149 0.000 0.828 58 E CB 0.633 30.352 29.700 0.032 0.000 1.428 58 E HN 1.772 nan 8.360 nan 0.000 0.457 59 G N 0.059 108.809 108.800 -0.084 0.000 2.153 59 G HA2 -0.276 3.686 3.960 0.004 0.000 0.252 59 G HA3 -0.276 3.686 3.960 0.004 0.000 0.252 59 G C -0.226 174.675 174.900 0.001 0.000 0.994 59 G CA 0.821 45.885 45.100 -0.059 0.000 0.698 59 G HN 0.507 nan 8.290 nan 0.000 0.521 60 F N 0.015 119.948 119.950 -0.028 0.000 2.461 60 F HA 0.940 5.469 4.527 0.003 0.000 0.332 60 F C 0.458 176.257 175.800 -0.001 0.000 1.073 60 F CA -0.616 57.373 58.000 -0.017 0.000 1.017 60 F CB 1.091 40.090 39.000 -0.002 0.000 1.301 60 F HN 0.464 nan 8.300 nan 0.000 0.492 61 T N -4.124 110.565 114.554 0.224 0.000 2.778 61 T HA 0.303 4.655 4.350 0.004 0.000 0.293 61 T C 0.468 175.294 174.700 0.211 0.000 1.144 61 T CA -0.233 61.936 62.100 0.115 0.000 1.010 61 T CB 0.977 69.887 68.868 0.070 0.000 1.325 61 T HN 0.631 nan 8.240 nan 0.000 0.515 62 T N 1.079 115.740 114.554 0.178 0.000 2.699 62 T HA -0.160 4.192 4.350 0.004 0.000 0.268 62 T C 1.895 176.659 174.700 0.108 0.000 1.036 62 T CA 2.091 64.298 62.100 0.180 0.000 1.147 62 T CB -0.493 68.503 68.868 0.214 0.000 0.862 62 T HN 0.609 nan 8.240 nan 0.000 0.446 63 Q N 0.780 120.632 119.800 0.087 0.000 2.124 63 Q HA -0.049 4.293 4.340 0.004 0.000 0.202 63 Q C 2.621 178.664 176.000 0.072 0.000 0.977 63 Q CA 1.598 57.436 55.803 0.058 0.000 0.850 63 Q CB -1.156 27.610 28.738 0.047 0.000 0.901 63 Q HN 0.562 nan 8.270 nan 0.000 0.429 64 T N 0.185 114.803 114.554 0.107 0.000 2.720 64 T HA -0.145 4.208 4.350 0.004 0.000 0.268 64 T C 1.768 176.524 174.700 0.093 0.000 1.037 64 T CA 1.525 63.686 62.100 0.102 0.000 1.144 64 T CB -0.196 68.758 68.868 0.143 0.000 0.864 64 T HN 0.223 nan 8.240 nan 0.000 0.444 65 M N 0.505 120.182 119.600 0.127 0.000 2.200 65 M HA -0.010 4.473 4.480 0.004 0.000 0.265 65 M C 2.496 178.864 176.300 0.112 0.000 1.066 65 M CA 0.879 56.255 55.300 0.127 0.000 1.127 65 M CB -0.495 32.205 32.600 0.166 0.000 1.379 65 M HN 0.065 nan 8.290 nan 0.000 0.420 66 V N 0.671 120.625 119.914 0.067 0.000 2.287 66 V HA -0.290 3.832 4.120 0.004 0.000 0.248 66 V C 2.649 178.760 176.094 0.029 0.000 1.053 66 V CA 2.162 64.477 62.300 0.025 0.000 1.027 66 V CB -1.218 30.596 31.823 -0.015 0.000 0.646 66 V HN 0.531 nan 8.190 nan 0.000 0.447 67 A N -0.317 122.527 122.820 0.039 0.000 1.933 67 A HA -0.245 4.077 4.320 0.004 0.000 0.218 67 A C 1.988 179.606 177.584 0.056 0.000 1.175 67 A CA 1.926 53.984 52.037 0.035 0.000 0.628 67 A CB -0.601 18.422 19.000 0.038 0.000 0.814 67 A HN 0.551 nan 8.150 nan 0.000 0.444 68 D N -0.418 120.039 120.400 0.095 0.000 2.123 68 D HA -0.101 4.541 4.640 0.004 0.000 0.196 68 D C 1.993 178.371 176.300 0.130 0.000 0.992 68 D CA 1.901 56.013 54.000 0.187 0.000 0.833 68 D CB -0.616 40.313 40.800 0.216 0.000 0.954 68 D HN 0.418 nan 8.370 nan 0.000 0.455 69 T N 0.726 115.303 114.554 0.040 0.000 2.737 69 T HA -0.064 4.288 4.350 0.004 0.000 0.265 69 T C 2.066 176.650 174.700 -0.193 0.000 1.038 69 T CA 1.391 63.422 62.100 -0.116 0.000 1.144 69 T CB -0.307 68.566 68.868 0.008 0.000 0.866 69 T HN 0.184 nan 8.240 nan 0.000 0.434 70 A N 1.609 124.369 122.820 -0.100 0.000 1.917 70 A HA 0.043 4.365 4.320 0.004 0.000 0.219 70 A C 2.627 180.131 177.584 -0.133 0.000 1.182 70 A CA 1.988 53.960 52.037 -0.107 0.000 0.633 70 A CB -1.111 17.855 19.000 -0.056 0.000 0.819 70 A HN 0.520 nan 8.150 nan 0.000 0.448 71 A N -0.725 122.047 122.820 -0.080 0.000 1.930 71 A HA 0.015 4.337 4.320 0.004 0.000 0.217 71 A C 2.107 179.531 177.584 -0.267 0.000 1.175 71 A CA 1.656 53.663 52.037 -0.050 0.000 0.627 71 A CB -0.566 18.519 19.000 0.141 0.000 0.815 71 A HN 0.680 nan 8.150 nan 0.000 0.443 72 L N 0.076 120.900 121.223 -0.665 0.000 2.017 72 L HA -0.133 4.209 4.340 0.004 0.000 0.208 72 L C 2.222 178.692 176.870 -0.666 0.000 1.073 72 L CA 1.802 55.924 54.840 -1.196 0.000 0.745 72 L CB -0.528 40.531 42.059 -1.666 0.000 0.894 72 L HN 0.437 nan 8.230 nan 0.000 0.432 73 I N -0.432 119.861 120.570 -0.460 0.000 2.127 73 I HA -0.326 3.846 4.170 0.004 0.000 0.241 73 I C 2.411 178.388 176.117 -0.233 0.000 1.075 73 I CA 1.719 62.833 61.300 -0.310 0.000 1.334 73 I CB -0.350 37.514 38.000 -0.227 0.000 1.040 73 I HN 0.319 nan 8.210 nan 0.000 0.405 74 E N -0.017 120.070 120.200 -0.188 0.000 2.153 74 E HA -0.188 4.164 4.350 0.004 0.000 0.194 74 E C 2.073 178.597 176.600 -0.127 0.000 0.988 74 E CA 1.745 58.068 56.400 -0.127 0.000 0.811 74 E CB -0.077 29.572 29.700 -0.085 0.000 0.746 74 E HN 0.464 nan 8.360 nan 0.000 0.466 75 T N 0.757 115.207 114.554 -0.173 0.000 2.857 75 T HA -0.033 4.319 4.350 0.004 0.000 0.266 75 T C 1.616 176.231 174.700 -0.141 0.000 1.048 75 T CA 0.686 62.703 62.100 -0.137 0.000 1.139 75 T CB 0.025 68.799 68.868 -0.157 0.000 0.874 75 T HN 0.113 nan 8.240 nan 0.000 0.455 76 L N 0.844 121.943 121.223 -0.206 0.000 2.591 76 L HA 0.169 4.511 4.340 0.004 0.000 0.228 76 L C 0.580 177.387 176.870 -0.104 0.000 1.133 76 L CA 0.058 54.805 54.840 -0.155 0.000 0.880 76 L CB -0.496 41.435 42.059 -0.212 0.000 1.033 76 L HN 0.245 nan 8.230 nan 0.000 0.450 77 D N 1.398 121.735 120.400 -0.105 0.000 2.735 77 D HA -0.233 4.409 4.640 0.004 0.000 0.235 77 D C 0.782 177.034 176.300 -0.081 0.000 1.175 77 D CA 0.631 54.583 54.000 -0.080 0.000 0.683 77 D CB -0.591 40.177 40.800 -0.053 0.000 1.008 77 D HN 0.591 nan 8.370 nan 0.000 0.416 78 I N -2.750 117.758 120.570 -0.104 0.000 4.009 78 I HA 0.516 4.688 4.170 0.004 0.000 0.331 78 I C 0.768 176.828 176.117 -0.096 0.000 1.462 78 I CA -0.542 60.700 61.300 -0.097 0.000 1.117 78 I CB 0.131 38.063 38.000 -0.113 0.000 1.091 78 I HN 0.216 nan 8.210 nan 0.000 0.410 79 A N 3.975 126.740 122.820 -0.091 0.000 2.477 79 A HA 0.487 4.809 4.320 0.004 0.000 0.246 79 A C -2.123 175.424 177.584 -0.062 0.000 1.078 79 A CA -0.699 51.291 52.037 -0.080 0.000 0.770 79 A CB -0.557 18.400 19.000 -0.073 0.000 1.011 79 A HN 0.377 nan 8.150 nan 0.000 0.494 80 P HA 0.524 nan 4.420 nan 0.000 0.292 80 P C -0.628 176.628 177.300 -0.073 0.000 1.287 80 P CA -0.101 62.963 63.100 -0.060 0.000 0.800 80 P CB 1.565 33.239 31.700 -0.043 0.000 0.945 81 A N 4.132 126.896 122.820 -0.092 0.000 2.306 81 A HA 0.514 4.836 4.320 0.004 0.000 0.330 81 A C 0.255 177.763 177.584 -0.127 0.000 1.146 81 A CA -0.892 51.072 52.037 -0.121 0.000 0.827 81 A CB 0.631 19.540 19.000 -0.152 0.000 1.178 81 A HN 0.499 nan 8.150 nan 0.000 0.490 82 R N 0.199 120.587 120.500 -0.186 0.000 2.537 82 R HA 0.404 4.746 4.340 0.004 0.000 0.280 82 R C -0.924 175.215 176.300 -0.269 0.000 1.058 82 R CA 0.136 56.085 56.100 -0.252 0.000 1.057 82 R CB 0.600 30.549 30.300 -0.586 0.000 0.973 82 R HN 0.433 nan 8.270 nan 0.000 0.438 83 V N 3.791 123.617 119.914 -0.146 0.000 2.680 83 V HA 0.383 4.506 4.120 0.004 0.000 0.309 83 V C -0.534 175.442 176.094 -0.197 0.000 1.052 83 V CA -0.780 61.393 62.300 -0.212 0.000 0.908 83 V CB 2.296 34.041 31.823 -0.129 0.000 1.001 83 V HN 0.409 nan 8.190 nan 0.000 0.431 84 V N 3.095 122.737 119.914 -0.454 0.000 2.407 84 V HA 0.832 4.954 4.120 0.004 0.000 0.291 84 V C 0.412 176.322 176.094 -0.306 0.000 1.018 84 V CA -0.191 61.849 62.300 -0.433 0.000 0.842 84 V CB 1.648 32.954 31.823 -0.860 0.000 0.996 84 V HN 1.003 nan 8.190 nan 0.000 0.426 85 G N 2.556 111.291 108.800 -0.109 0.000 2.524 85 G HA2 0.637 4.599 3.960 0.004 0.000 0.310 85 G HA3 0.637 4.599 3.960 0.004 0.000 0.310 85 G C -1.587 173.373 174.900 0.100 0.000 1.279 85 G CA -0.711 44.413 45.100 0.039 0.000 0.974 85 G HN 0.642 nan 8.290 nan 0.000 0.484 86 V N 1.829 121.843 119.914 0.167 0.000 2.448 86 V HA 0.683 4.806 4.120 0.004 0.000 0.295 86 V C 0.673 176.807 176.094 0.067 0.000 1.025 86 V CA 0.993 63.323 62.300 0.051 0.000 0.859 86 V CB 0.749 32.456 31.823 -0.194 0.000 0.988 86 V HN 1.443 nan 8.190 nan 0.000 0.431 87 S N 4.631 120.388 115.700 0.095 0.000 4.118 87 S HA -0.353 4.119 4.470 0.004 0.000 0.624 87 S C 1.257 175.956 174.600 0.165 0.000 1.929 87 S CA 1.683 59.972 58.200 0.149 0.000 4.219 87 S CB -1.519 61.787 63.200 0.176 0.000 0.206 87 S HN 1.145 nan 8.310 nan 0.000 0.525 88 M N 1.332 121.029 119.600 0.162 0.000 2.106 88 M HA -0.132 4.350 4.480 0.004 0.000 0.259 88 M C 1.950 178.384 176.300 0.225 0.000 1.068 88 M CA 2.641 58.066 55.300 0.207 0.000 1.100 88 M CB -1.006 31.693 32.600 0.165 0.000 1.351 88 M HN 0.698 nan 8.290 nan 0.000 0.404 89 G N -0.793 108.102 108.800 0.159 0.000 2.432 89 G HA2 -0.101 3.861 3.960 0.004 0.000 0.219 89 G HA3 -0.101 3.861 3.960 0.004 0.000 0.219 89 G C 1.445 176.417 174.900 0.120 0.000 1.135 89 G CA 0.855 46.041 45.100 0.144 0.000 0.767 89 G HN 0.645 nan 8.290 nan 0.000 0.550 90 A N 0.282 123.174 122.820 0.121 0.000 1.968 90 A HA 0.161 4.484 4.320 0.004 0.000 0.217 90 A C 2.079 179.722 177.584 0.100 0.000 1.169 90 A CA 1.288 53.369 52.037 0.072 0.000 0.638 90 A CB -0.436 18.596 19.000 0.053 0.000 0.812 90 A HN 0.365 nan 8.150 nan 0.000 0.446 91 F N 0.738 120.703 119.950 0.025 0.000 2.146 91 F HA -0.100 4.429 4.527 0.003 0.000 0.298 91 F C 1.852 177.681 175.800 0.049 0.000 1.096 91 F CA 1.289 59.315 58.000 0.044 0.000 1.275 91 F CB -0.343 38.699 39.000 0.069 0.000 1.008 91 F HN 0.170 nan 8.300 nan 0.000 0.480 92 I N 0.371 120.887 120.570 -0.089 0.000 2.163 92 I HA -0.344 3.828 4.170 0.004 0.000 0.243 92 I C 2.700 178.736 176.117 -0.136 0.000 1.085 92 I CA 1.432 62.649 61.300 -0.138 0.000 1.347 92 I CB -0.954 37.071 38.000 0.041 0.000 1.044 92 I HN 0.221 nan 8.210 nan 0.000 0.408 93 A N -0.093 122.681 122.820 -0.077 0.000 1.940 93 A HA -0.284 4.039 4.320 0.004 0.000 0.219 93 A C 2.242 179.727 177.584 -0.165 0.000 1.176 93 A CA 1.754 53.733 52.037 -0.097 0.000 0.631 93 A CB -0.621 18.333 19.000 -0.077 0.000 0.814 93 A HN 0.481 nan 8.150 nan 0.000 0.446 94 Q N -0.718 118.944 119.800 -0.230 0.000 2.050 94 Q HA -0.163 4.179 4.340 0.004 0.000 0.202 94 Q C 2.020 177.860 176.000 -0.267 0.000 0.980 94 Q CA 1.506 57.089 55.803 -0.366 0.000 0.840 94 Q CB -0.128 28.298 28.738 -0.521 0.000 0.898 94 Q HN 0.596 nan 8.270 nan 0.000 0.424 95 E N 0.503 120.537 120.200 -0.278 0.000 2.153 95 E HA -0.172 4.180 4.350 0.004 0.000 0.194 95 E C 2.011 178.544 176.600 -0.111 0.000 0.988 95 E CA 0.644 56.931 56.400 -0.188 0.000 0.811 95 E CB -0.198 29.292 29.700 -0.351 0.000 0.746 95 E HN 0.239 nan 8.360 nan 0.000 0.466 96 L N 0.366 121.517 121.223 -0.120 0.000 2.093 96 L HA -0.077 4.266 4.340 0.004 0.000 0.208 96 L C 2.197 179.026 176.870 -0.067 0.000 1.085 96 L CA 1.527 56.320 54.840 -0.078 0.000 0.755 96 L CB -0.339 41.676 42.059 -0.072 0.000 0.904 96 L HN 0.029 nan 8.230 nan 0.000 0.435 97 M N -1.983 117.567 119.600 -0.085 0.000 2.319 97 M HA -0.124 4.359 4.480 0.004 0.000 0.265 97 M C 2.029 178.309 176.300 -0.032 0.000 1.068 97 M CA 0.922 56.183 55.300 -0.065 0.000 1.118 97 M CB -0.262 32.285 32.600 -0.089 0.000 1.395 97 M HN 0.153 nan 8.290 nan 0.000 0.435 98 V N 0.064 119.969 119.914 -0.015 0.000 2.307 98 V HA -0.173 3.950 4.120 0.004 0.000 0.245 98 V C 2.295 178.399 176.094 0.017 0.000 1.045 98 V CA 1.915 64.237 62.300 0.036 0.000 1.024 98 V CB -0.404 31.474 31.823 0.092 0.000 0.651 98 V HN 0.510 nan 8.190 nan 0.000 0.449 99 V N -2.148 117.766 119.914 -0.001 0.000 3.174 99 V HA 0.513 4.635 4.120 0.004 0.000 0.254 99 V C 1.088 177.176 176.094 -0.010 0.000 1.120 99 V CA 1.036 63.335 62.300 -0.002 0.000 1.114 99 V CB 0.364 32.186 31.823 -0.003 0.000 0.756 99 V HN 0.375 nan 8.190 nan 0.000 0.467 100 A N 0.939 123.748 122.820 -0.019 0.000 3.234 100 A HA 0.605 4.928 4.320 0.004 0.000 0.247 100 A C -1.133 176.434 177.584 -0.029 0.000 0.938 100 A CA -0.366 51.656 52.037 -0.025 0.000 1.039 100 A CB 0.082 19.063 19.000 -0.032 0.000 1.197 100 A HN 0.405 nan 8.150 nan 0.000 0.498 101 P HA -0.233 nan 4.420 nan 0.000 0.218 101 P C 1.138 178.423 177.300 -0.024 0.000 1.146 101 P CA 1.572 64.659 63.100 -0.021 0.000 0.813 101 P CB 0.223 31.917 31.700 -0.010 0.000 0.778 102 E N 0.842 121.027 120.200 -0.024 0.000 2.274 102 E HA -0.108 4.244 4.350 0.004 0.000 0.194 102 E C 1.956 178.533 176.600 -0.038 0.000 0.996 102 E CA 0.673 57.057 56.400 -0.027 0.000 0.840 102 E CB -1.254 28.431 29.700 -0.024 0.000 0.772 102 E HN 0.323 nan 8.360 nan 0.000 0.491 103 L N 0.842 122.038 121.223 -0.047 0.000 2.376 103 L HA 0.059 4.401 4.340 0.004 0.000 0.219 103 L C 0.534 177.363 176.870 -0.069 0.000 1.133 103 L CA 0.302 55.103 54.840 -0.064 0.000 0.816 103 L CB 0.059 42.074 42.059 -0.074 0.000 0.933 103 L HN -0.105 nan 8.230 nan 0.000 0.449 104 V N -0.714 119.168 119.914 -0.053 0.000 2.483 104 V HA 0.140 4.262 4.120 0.004 0.000 0.297 104 V C 0.854 176.933 176.094 -0.025 0.000 1.027 104 V CA -0.040 62.231 62.300 -0.049 0.000 0.855 104 V CB 1.763 33.557 31.823 -0.049 0.000 0.995 104 V HN 0.192 nan 8.190 nan 0.000 0.424 105 S N 3.342 119.031 115.700 -0.019 0.000 2.371 105 S HA 0.115 4.587 4.470 0.004 0.000 0.221 105 S C 0.730 175.363 174.600 0.055 0.000 1.036 105 S CA 0.627 58.830 58.200 0.005 0.000 0.965 105 S CB 0.131 63.325 63.200 -0.010 0.000 0.845 105 S HN 1.045 nan 8.310 nan 0.000 0.475 106 S N -0.306 115.460 115.700 0.110 0.000 2.596 106 S HA 0.851 5.323 4.470 0.004 0.000 0.270 106 S C -1.002 173.780 174.600 0.304 0.000 1.155 106 S CA -0.548 57.796 58.200 0.241 0.000 0.827 106 S CB 1.429 64.838 63.200 0.348 0.000 1.130 106 S HN 1.098 nan 8.310 nan 0.000 0.467 107 A N 0.656 123.649 122.820 0.289 0.000 2.498 107 A HA 0.835 5.157 4.320 0.004 0.000 0.298 107 A C -1.309 176.223 177.584 -0.087 0.000 1.075 107 A CA -0.846 51.270 52.037 0.133 0.000 0.714 107 A CB 1.695 20.691 19.000 -0.007 0.000 1.299 107 A HN 1.099 nan 8.150 nan 0.000 0.407 108 V N 2.104 121.930 119.914 -0.148 0.000 2.417 108 V HA 0.469 4.591 4.120 0.004 0.000 0.291 108 V C -0.600 175.375 176.094 -0.200 0.000 1.024 108 V CA -0.257 61.844 62.300 -0.333 0.000 0.861 108 V CB 1.255 32.891 31.823 -0.312 0.000 0.985 108 V HN 0.694 nan 8.190 nan 0.000 0.436 109 L N 5.936 127.035 121.223 -0.206 0.000 2.316 109 L HA 0.603 4.945 4.340 0.004 0.000 0.280 109 L C -0.361 176.427 176.870 -0.136 0.000 1.006 109 L CA -0.241 54.519 54.840 -0.133 0.000 0.836 109 L CB 1.472 43.453 42.059 -0.129 0.000 1.221 109 L HN 0.507 nan 8.230 nan 0.000 0.418 110 M N 3.079 122.621 119.600 -0.096 0.000 2.300 110 M HA 0.536 5.019 4.480 0.004 0.000 0.348 110 M C 0.626 176.842 176.300 -0.140 0.000 1.151 110 M CA -0.481 54.719 55.300 -0.167 0.000 1.046 110 M CB 1.812 34.401 32.600 -0.018 0.000 1.647 110 M HN 0.732 nan 8.290 nan 0.000 0.451 111 A N 1.546 124.190 122.820 -0.294 0.000 2.475 111 A HA -0.117 4.205 4.320 0.004 0.000 0.295 111 A C 0.041 177.642 177.584 0.029 0.000 1.457 111 A CA 1.113 53.086 52.037 -0.107 0.000 0.734 111 A CB -1.950 17.120 19.000 0.117 0.000 1.118 111 A HN 0.889 nan 8.150 nan 0.000 0.400 112 T N 0.118 114.666 114.554 -0.010 0.000 2.883 112 T HA 0.888 5.240 4.350 0.004 0.000 0.284 112 T C -0.469 174.230 174.700 -0.001 0.000 1.041 112 T CA 0.136 62.251 62.100 0.025 0.000 1.007 112 T CB 0.806 69.690 68.868 0.028 0.000 1.220 112 T HN 1.682 nan 8.240 nan 0.000 0.552 113 R N -0.018 120.496 120.500 0.024 0.000 2.690 113 R HA 0.502 4.844 4.340 0.004 0.000 0.269 113 R C -0.264 176.097 176.300 0.101 0.000 1.037 113 R CA -0.651 55.441 56.100 -0.012 0.000 0.877 113 R CB 0.867 31.110 30.300 -0.096 0.000 1.255 113 R HN 0.815 nan 8.270 nan 0.000 0.467 114 G N 0.811 109.674 108.800 0.106 0.000 3.596 114 G HA2 0.241 4.203 3.960 0.004 0.000 0.274 114 G HA3 0.241 4.203 3.960 0.004 0.000 0.274 114 G C -0.104 174.793 174.900 -0.005 0.000 1.007 114 G CA -0.286 44.936 45.100 0.203 0.000 0.825 114 G HN 0.729 nan 8.290 nan 0.000 0.508 115 R N -0.889 119.569 120.500 -0.070 0.000 2.692 115 R HA 0.552 4.895 4.340 0.004 0.000 0.269 115 R C -1.660 174.563 176.300 -0.130 0.000 1.030 115 R CA -1.022 55.017 56.100 -0.103 0.000 0.882 115 R CB 0.737 30.984 30.300 -0.088 0.000 1.250 115 R HN -0.074 nan 8.270 nan 0.000 0.465 116 L N 2.921 124.069 121.223 -0.124 0.000 2.264 116 L HA 0.269 4.612 4.340 0.004 0.000 0.289 116 L C -0.008 176.806 176.870 -0.092 0.000 1.044 116 L CA -0.733 54.035 54.840 -0.119 0.000 0.807 116 L CB 1.154 43.144 42.059 -0.115 0.000 1.192 116 L HN 0.804 nan 8.230 nan 0.000 0.425 117 D N 2.754 123.099 120.400 -0.092 0.000 2.376 117 D HA -0.028 4.614 4.640 0.004 0.000 0.268 117 D C 1.039 177.293 176.300 -0.076 0.000 1.252 117 D CA -0.366 53.603 54.000 -0.051 0.000 1.041 117 D CB 0.691 41.508 40.800 0.029 0.000 1.109 117 D HN 0.286 nan 8.370 nan 0.000 0.552 118 R N -0.444 120.014 120.500 -0.070 0.000 2.062 118 R HA 0.008 4.351 4.340 0.004 0.000 0.231 118 R C 2.130 178.342 176.300 -0.147 0.000 1.136 118 R CA 2.175 58.223 56.100 -0.087 0.000 0.948 118 R CB -1.061 29.186 30.300 -0.090 0.000 0.845 118 R HN 0.523 nan 8.270 nan 0.000 0.430 119 A N 0.388 123.060 122.820 -0.247 0.000 1.877 119 A HA -0.128 4.194 4.320 0.004 0.000 0.216 119 A C 2.146 179.190 177.584 -0.901 0.000 1.186 119 A CA 1.607 53.319 52.037 -0.542 0.000 0.620 119 A CB -0.440 18.257 19.000 -0.505 0.000 0.822 119 A HN 0.224 nan 8.150 nan 0.000 0.443 120 R N -0.675 119.503 120.500 -0.537 0.000 2.081 120 R HA -0.105 4.237 4.340 0.004 0.000 0.235 120 R C 2.305 178.504 176.300 -0.168 0.000 1.131 120 R CA 1.613 57.501 56.100 -0.354 0.000 0.960 120 R CB -0.966 29.231 30.300 -0.173 0.000 0.856 120 R HN 0.636 nan 8.270 nan 0.000 0.436 121 Q N -0.286 119.445 119.800 -0.114 0.000 2.096 121 Q HA -0.170 4.172 4.340 0.004 0.000 0.208 121 Q C 1.797 177.814 176.000 0.028 0.000 0.993 121 Q CA 1.807 57.588 55.803 -0.036 0.000 0.862 121 Q CB -0.556 28.171 28.738 -0.018 0.000 0.915 121 Q HN 0.357 nan 8.270 nan 0.000 0.416 122 F N -0.717 119.153 119.950 -0.134 0.000 2.186 122 F HA -0.128 4.402 4.527 0.004 0.000 0.299 122 F C 1.413 177.289 175.800 0.126 0.000 1.090 122 F CA 0.950 58.928 58.000 -0.037 0.000 1.307 122 F CB -0.167 38.789 39.000 -0.074 0.000 1.019 122 F HN 0.099 nan 8.300 nan 0.000 0.489 123 F N 0.304 120.274 119.950 0.035 0.000 2.146 123 F HA -0.164 4.365 4.527 0.003 0.000 0.298 123 F C 2.538 178.267 175.800 -0.118 0.000 1.096 123 F CA 0.939 58.906 58.000 -0.056 0.000 1.275 123 F CB -1.757 37.242 39.000 -0.002 0.000 1.008 123 F HN 0.063 nan 8.300 nan 0.000 0.480 124 N N 1.064 119.820 118.700 0.092 0.000 2.036 124 N HA -0.242 4.500 4.740 0.004 0.000 0.195 124 N C 2.105 177.583 175.510 -0.054 0.000 1.037 124 N CA 1.548 54.598 53.050 0.000 0.000 0.855 124 N CB -0.256 38.216 38.487 -0.024 0.000 1.033 124 N HN 0.280 nan 8.380 nan 0.000 0.423 125 K N 0.632 120.974 120.400 -0.096 0.000 2.063 125 K HA -0.118 4.204 4.320 0.004 0.000 0.208 125 K C 1.938 178.424 176.600 -0.190 0.000 1.048 125 K CA 1.374 57.577 56.287 -0.141 0.000 0.928 125 K CB -0.161 32.242 32.500 -0.161 0.000 0.713 125 K HN 0.174 nan 8.250 nan 0.000 0.442 126 A N 1.138 123.790 122.820 -0.281 0.000 1.902 126 A HA -0.203 4.119 4.320 0.004 0.000 0.217 126 A C 1.989 179.509 177.584 -0.106 0.000 1.181 126 A CA 1.914 53.804 52.037 -0.245 0.000 0.623 126 A CB -0.581 18.257 19.000 -0.270 0.000 0.818 126 A HN 0.501 nan 8.150 nan 0.000 0.443 127 E N 0.140 120.299 120.200 -0.067 0.000 2.077 127 E HA -0.059 4.293 4.350 0.004 0.000 0.193 127 E C 2.046 178.649 176.600 0.005 0.000 0.989 127 E CA 1.530 57.916 56.400 -0.024 0.000 0.800 127 E CB -0.444 29.243 29.700 -0.021 0.000 0.746 127 E HN 0.478 nan 8.360 nan 0.000 0.452 128 A N 0.712 123.522 122.820 -0.016 0.000 1.858 128 A HA -0.263 4.059 4.320 0.004 0.000 0.216 128 A C 2.224 179.835 177.584 0.044 0.000 1.190 128 A CA 1.930 53.972 52.037 0.008 0.000 0.617 128 A CB -0.866 18.117 19.000 -0.027 0.000 0.827 128 A HN 0.446 nan 8.150 nan 0.000 0.443 129 E N -0.646 119.550 120.200 -0.006 0.000 2.097 129 E HA -0.245 4.108 4.350 0.004 0.000 0.196 129 E C 1.866 178.467 176.600 0.002 0.000 1.000 129 E CA 1.544 57.937 56.400 -0.012 0.000 0.804 129 E CB -0.244 29.425 29.700 -0.052 0.000 0.740 129 E HN 0.462 nan 8.360 nan 0.000 0.454 130 L N 0.089 121.317 121.223 0.009 0.000 1.994 130 L HA -0.180 4.162 4.340 0.004 0.000 0.208 130 L C 2.234 179.116 176.870 0.020 0.000 1.071 130 L CA 2.045 56.890 54.840 0.008 0.000 0.745 130 L CB -0.945 41.124 42.059 0.017 0.000 0.892 130 L HN 0.291 nan 8.230 nan 0.000 0.431 131 Y N 0.456 120.736 120.300 -0.034 0.000 2.145 131 Y HA -0.264 4.288 4.550 0.004 0.000 0.286 131 Y C 2.251 178.135 175.900 -0.026 0.000 1.145 131 Y CA 2.202 60.286 58.100 -0.027 0.000 1.148 131 Y CB -0.337 38.107 38.460 -0.027 0.000 0.981 131 Y HN 0.325 nan 8.280 nan 0.000 0.507 132 D N -0.777 119.669 120.400 0.078 0.000 2.219 132 D HA -0.148 4.495 4.640 0.004 0.000 0.205 132 D C 2.385 178.638 176.300 -0.078 0.000 0.970 132 D CA 1.482 55.496 54.000 0.023 0.000 0.851 132 D CB -0.419 40.425 40.800 0.073 0.000 0.943 132 D HN 0.496 nan 8.370 nan 0.000 0.488 133 S N -0.854 114.799 115.700 -0.078 0.000 2.453 133 S HA 0.106 4.578 4.470 0.004 0.000 0.231 133 S C 1.869 176.402 174.600 -0.113 0.000 1.005 133 S CA 1.201 59.354 58.200 -0.078 0.000 0.949 133 S CB 0.192 63.357 63.200 -0.058 0.000 0.774 133 S HN 0.316 nan 8.310 nan 0.000 0.510 134 G N 0.051 108.743 108.800 -0.179 0.000 2.217 134 G HA2 -0.236 3.726 3.960 0.004 0.000 0.246 134 G HA3 -0.236 3.726 3.960 0.004 0.000 0.246 134 G C 0.059 174.876 174.900 -0.139 0.000 0.990 134 G CA -0.011 44.976 45.100 -0.188 0.000 0.627 134 G HN 0.761 nan 8.290 nan 0.000 0.522 135 V N 3.175 123.023 119.914 -0.110 0.000 2.470 135 V HA 0.400 4.522 4.120 0.004 0.000 0.276 135 V C 0.327 176.377 176.094 -0.073 0.000 1.040 135 V CA -0.352 61.899 62.300 -0.082 0.000 1.008 135 V CB 1.473 33.252 31.823 -0.073 0.000 0.990 135 V HN 0.375 nan 8.190 nan 0.000 0.477 136 Q N 4.695 124.459 119.800 -0.061 0.000 2.267 136 Q HA 0.464 4.806 4.340 0.004 0.000 0.255 136 Q C -0.430 175.549 176.000 -0.036 0.000 0.923 136 Q CA -0.375 55.405 55.803 -0.039 0.000 0.925 136 Q CB 1.397 30.119 28.738 -0.027 0.000 1.195 136 Q HN 0.598 nan 8.270 nan 0.000 0.417 137 L N 4.880 126.095 121.223 -0.012 0.000 2.367 137 L HA 0.222 4.564 4.340 0.004 0.000 0.275 137 L C -1.675 175.213 176.870 0.029 0.000 1.129 137 L CA -1.768 53.071 54.840 -0.003 0.000 0.839 137 L CB 0.020 42.133 42.059 0.088 0.000 1.133 137 L HN 0.309 nan 8.230 nan 0.000 0.453 138 P HA 0.011 nan 4.420 nan 0.000 0.266 138 P C -2.042 175.319 177.300 0.102 0.000 1.193 138 P CA -1.095 62.033 63.100 0.046 0.000 0.770 138 P CB -0.045 31.675 31.700 0.033 0.000 0.836 139 P HA -0.142 nan 4.420 nan 0.000 0.217 139 P C 1.115 178.481 177.300 0.110 0.000 1.150 139 P CA 1.671 64.825 63.100 0.089 0.000 0.832 139 P CB -0.236 31.505 31.700 0.068 0.000 0.787 140 T N -1.153 113.468 114.554 0.112 0.000 2.812 140 T HA -0.147 4.206 4.350 0.004 0.000 0.264 140 T C 1.764 176.534 174.700 0.115 0.000 1.042 140 T CA 0.897 63.060 62.100 0.106 0.000 1.140 140 T CB -1.198 67.722 68.868 0.087 0.000 0.870 140 T HN 0.023 nan 8.240 nan 0.000 0.445 141 Y N 2.290 122.608 120.300 0.031 0.000 2.081 141 Y HA -0.278 4.274 4.550 0.004 0.000 0.280 141 Y C 2.350 178.265 175.900 0.025 0.000 1.163 141 Y CA 1.943 60.057 58.100 0.024 0.000 1.135 141 Y CB -0.460 38.007 38.460 0.012 0.000 0.970 141 Y HN 0.121 nan 8.280 nan 0.000 0.498 142 D N -0.315 120.211 120.400 0.210 0.000 2.116 142 D HA -0.229 4.413 4.640 0.004 0.000 0.193 142 D C 2.177 178.490 176.300 0.022 0.000 0.998 142 D CA 1.664 55.728 54.000 0.107 0.000 0.836 142 D CB -0.464 40.400 40.800 0.107 0.000 0.951 142 D HN 0.470 nan 8.370 nan 0.000 0.449 143 A N 0.167 123.033 122.820 0.076 0.000 1.930 143 A HA -0.132 4.191 4.320 0.004 0.000 0.217 143 A C 2.245 179.919 177.584 0.149 0.000 1.175 143 A CA 1.604 53.739 52.037 0.164 0.000 0.627 143 A CB -0.552 18.599 19.000 0.252 0.000 0.815 143 A HN 0.232 nan 8.150 nan 0.000 0.443 144 R N -0.222 120.292 120.500 0.023 0.000 2.073 144 R HA -0.118 4.225 4.340 0.004 0.000 0.234 144 R C 2.316 178.573 176.300 -0.072 0.000 1.134 144 R CA 1.589 57.670 56.100 -0.031 0.000 0.952 144 R CB -0.483 29.747 30.300 -0.117 0.000 0.850 144 R HN 0.406 nan 8.270 nan 0.000 0.433 145 A N 1.189 123.893 122.820 -0.194 0.000 1.873 145 A HA -0.245 4.077 4.320 0.004 0.000 0.218 145 A C 2.255 179.786 177.584 -0.088 0.000 1.193 145 A CA 1.774 53.698 52.037 -0.188 0.000 0.629 145 A CB -0.724 18.138 19.000 -0.231 0.000 0.826 145 A HN 0.450 nan 8.150 nan 0.000 0.447 146 R N -0.743 119.712 120.500 -0.075 0.000 2.091 146 R HA -0.093 4.249 4.340 0.004 0.000 0.238 146 R C 2.168 178.518 176.300 0.082 0.000 1.136 146 R CA 1.457 57.485 56.100 -0.119 0.000 0.959 146 R CB -0.359 29.715 30.300 -0.377 0.000 0.856 146 R HN 0.563 nan 8.270 nan 0.000 0.437 147 L N 0.747 122.135 121.223 0.274 0.000 1.994 147 L HA -0.208 4.135 4.340 0.004 0.000 0.208 147 L C 2.176 179.211 176.870 0.276 0.000 1.071 147 L CA 1.675 56.761 54.840 0.410 0.000 0.745 147 L CB -0.331 41.881 42.059 0.254 0.000 0.892 147 L HN 0.358 nan 8.230 nan 0.000 0.431 148 L N -0.802 120.486 121.223 0.108 0.000 2.156 148 L HA -0.187 4.155 4.340 0.004 0.000 0.208 148 L C 2.242 179.126 176.870 0.023 0.000 1.095 148 L CA 0.912 55.783 54.840 0.053 0.000 0.770 148 L CB -0.374 41.679 42.059 -0.010 0.000 0.914 148 L HN 0.274 nan 8.230 nan 0.000 0.439 149 E N -0.137 120.054 120.200 -0.015 0.000 2.347 149 E HA -0.099 4.253 4.350 0.004 0.000 0.196 149 E C 1.368 177.919 176.600 -0.081 0.000 1.008 149 E CA 0.508 56.865 56.400 -0.072 0.000 0.852 149 E CB 0.217 29.846 29.700 -0.119 0.000 0.783 149 E HN 0.432 nan 8.360 nan 0.000 0.505 150 N N -1.102 117.540 118.700 -0.097 0.000 2.257 150 N HA 0.100 4.842 4.740 0.004 0.000 0.200 150 N C -0.505 174.590 175.510 -0.691 0.000 1.163 150 N CA 0.257 53.072 53.050 -0.391 0.000 0.891 150 N CB 0.808 38.925 38.487 -0.617 0.000 1.067 150 N HN -0.050 nan 8.380 nan 0.000 0.497 151 F N 0.790 120.651 119.950 -0.149 0.000 2.575 151 F HA 0.378 4.907 4.527 0.003 0.000 0.330 151 F C 1.011 176.743 175.800 -0.113 0.000 1.056 151 F CA -1.121 56.756 58.000 -0.206 0.000 0.964 151 F CB 1.160 39.993 39.000 -0.278 0.000 1.258 151 F HN -0.247 nan 8.300 nan 0.000 0.484 152 S N 0.497 116.252 115.700 0.092 0.000 2.614 152 S HA 0.336 4.808 4.470 0.004 0.000 0.265 152 S C 0.921 175.564 174.600 0.072 0.000 1.303 152 S CA -0.644 57.592 58.200 0.061 0.000 1.000 152 S CB 1.191 64.415 63.200 0.039 0.000 0.935 152 S HN 0.688 nan 8.310 nan 0.000 0.551 153 R N 0.831 121.364 120.500 0.056 0.000 2.120 153 R HA -0.018 4.325 4.340 0.004 0.000 0.234 153 R C 2.311 178.637 176.300 0.043 0.000 1.123 153 R CA 1.452 57.580 56.100 0.047 0.000 0.975 153 R CB -0.328 29.996 30.300 0.040 0.000 0.866 153 R HN 0.749 nan 8.270 nan 0.000 0.446 154 K N -0.001 120.427 120.400 0.046 0.000 2.032 154 K HA -0.144 4.179 4.320 0.004 0.000 0.209 154 K C 1.616 178.246 176.600 0.050 0.000 1.048 154 K CA 1.921 58.234 56.287 0.044 0.000 0.927 154 K CB -0.027 32.500 32.500 0.045 0.000 0.712 154 K HN 0.139 nan 8.250 nan 0.000 0.441 155 T N 2.045 116.640 114.554 0.068 0.000 2.737 155 T HA -0.070 4.282 4.350 0.004 0.000 0.265 155 T C 1.817 176.537 174.700 0.034 0.000 1.038 155 T CA 1.138 63.284 62.100 0.077 0.000 1.144 155 T CB -0.121 68.805 68.868 0.098 0.000 0.866 155 T HN 0.171 nan 8.240 nan 0.000 0.434 156 L N 1.352 122.594 121.223 0.031 0.000 2.127 156 L HA -0.125 4.217 4.340 0.004 0.000 0.211 156 L C 2.157 179.032 176.870 0.008 0.000 1.089 156 L CA 0.977 55.824 54.840 0.013 0.000 0.757 156 L CB -0.615 41.462 42.059 0.031 0.000 0.899 156 L HN 0.253 nan 8.230 nan 0.000 0.434 157 N N -0.672 118.037 118.700 0.016 0.000 2.463 157 N HA -0.064 4.678 4.740 0.004 0.000 0.181 157 N C 0.367 175.880 175.510 0.006 0.000 1.078 157 N CA 0.520 53.577 53.050 0.011 0.000 0.902 157 N CB -0.144 38.352 38.487 0.015 0.000 0.970 157 N HN 0.240 nan 8.380 nan 0.000 0.451 158 D N 0.909 121.314 120.400 0.008 0.000 2.412 158 D HA 0.090 4.732 4.640 0.004 0.000 0.224 158 D C 0.191 176.483 176.300 -0.013 0.000 1.093 158 D CA -0.358 53.643 54.000 0.002 0.000 0.850 158 D CB 0.758 41.565 40.800 0.012 0.000 1.046 158 D HN -0.146 nan 8.370 nan 0.000 0.507 159 D N 2.761 123.149 120.400 -0.021 0.000 2.178 159 D HA -0.121 4.521 4.640 0.004 0.000 0.201 159 D C 2.024 178.294 176.300 -0.050 0.000 0.980 159 D CA 0.755 54.736 54.000 -0.033 0.000 0.842 159 D CB 0.355 41.138 40.800 -0.028 0.000 0.948 159 D HN 0.288 nan 8.370 nan 0.000 0.472 160 V N 1.543 121.427 119.914 -0.050 0.000 2.307 160 V HA -0.225 3.897 4.120 0.004 0.000 0.245 160 V C 2.592 178.623 176.094 -0.104 0.000 1.045 160 V CA 1.729 63.986 62.300 -0.071 0.000 1.024 160 V CB -0.826 30.959 31.823 -0.062 0.000 0.651 160 V HN 0.173 nan 8.190 nan 0.000 0.449 161 A N -0.072 122.699 122.820 -0.082 0.000 1.883 161 A HA -0.189 4.133 4.320 0.004 0.000 0.217 161 A C 2.416 179.943 177.584 -0.095 0.000 1.186 161 A CA 2.279 54.257 52.037 -0.097 0.000 0.624 161 A CB -0.812 18.206 19.000 0.030 0.000 0.822 161 A HN 0.327 nan 8.150 nan 0.000 0.444 162 V N 0.016 119.897 119.914 -0.055 0.000 2.287 162 V HA -0.222 3.900 4.120 0.004 0.000 0.248 162 V C 2.857 178.857 176.094 -0.156 0.000 1.053 162 V CA 2.040 64.287 62.300 -0.089 0.000 1.027 162 V CB -1.624 30.151 31.823 -0.080 0.000 0.646 162 V HN 0.641 nan 8.190 nan 0.000 0.447 163 G N -0.059 108.658 108.800 -0.140 0.000 2.529 163 G HA2 -0.340 3.623 3.960 0.004 0.000 0.219 163 G HA3 -0.340 3.623 3.960 0.004 0.000 0.219 163 G C 1.226 175.998 174.900 -0.212 0.000 1.177 163 G CA 1.341 46.350 45.100 -0.151 0.000 0.773 163 G HN 0.519 nan 8.290 nan 0.000 0.573 164 D N 0.110 120.344 120.400 -0.277 0.000 2.123 164 D HA -0.106 4.537 4.640 0.004 0.000 0.196 164 D C 2.149 178.172 176.300 -0.462 0.000 0.992 164 D CA 0.880 54.644 54.000 -0.393 0.000 0.833 164 D CB -0.372 40.089 40.800 -0.566 0.000 0.954 164 D HN 0.664 nan 8.370 nan 0.000 0.455 165 W N 1.171 122.233 121.300 -0.396 0.000 2.453 165 W HA 0.079 4.742 4.660 0.004 0.000 0.289 165 W C 2.338 178.285 176.519 -0.953 0.000 1.215 165 W CA 0.066 57.058 57.345 -0.588 0.000 1.297 165 W CB -0.339 28.588 29.460 -0.888 0.000 1.113 165 W HN -0.018 nan 8.180 nan 0.000 0.551 166 I N -1.766 118.418 120.570 -0.643 0.000 2.676 166 I HA 0.008 4.180 4.170 0.004 0.000 0.259 166 I C 2.249 178.193 176.117 -0.289 0.000 1.194 166 I CA 1.388 62.254 61.300 -0.724 0.000 1.473 166 I CB -1.004 36.781 38.000 -0.358 0.000 1.096 166 I HN -0.084 nan 8.210 nan 0.000 0.443 167 A N 1.453 124.158 122.820 -0.192 0.000 1.897 167 A HA -0.110 4.212 4.320 0.004 0.000 0.215 167 A C 2.341 179.942 177.584 0.028 0.000 1.181 167 A CA 1.706 53.705 52.037 -0.064 0.000 0.620 167 A CB -0.585 18.369 19.000 -0.077 0.000 0.821 167 A HN 0.463 nan 8.150 nan 0.000 0.443 168 M N -1.075 118.546 119.600 0.035 0.000 2.144 168 M HA -0.149 4.333 4.480 0.004 0.000 0.260 168 M C 1.524 178.114 176.300 0.484 0.000 1.067 168 M CA 1.617 57.077 55.300 0.266 0.000 1.095 168 M CB -0.505 32.284 32.600 0.315 0.000 1.365 168 M HN 0.366 nan 8.290 nan 0.000 0.406 169 F N -0.534 119.560 119.950 0.239 0.000 2.161 169 F HA -0.183 4.346 4.527 0.003 0.000 0.300 169 F C 2.945 178.844 175.800 0.166 0.000 1.089 169 F CA 1.452 59.577 58.000 0.208 0.000 1.282 169 F CB -1.978 37.107 39.000 0.141 0.000 1.010 169 F HN 0.386 nan 8.300 nan 0.000 0.485 170 S N -0.318 115.580 115.700 0.330 0.000 2.447 170 S HA -0.163 4.309 4.470 0.004 0.000 0.233 170 S C 1.775 176.451 174.600 0.128 0.000 1.006 170 S CA 0.885 59.196 58.200 0.185 0.000 0.957 170 S CB -0.361 62.909 63.200 0.116 0.000 0.773 170 S HN 0.418 nan 8.310 nan 0.000 0.507 171 M N -0.907 118.780 119.600 0.145 0.000 2.502 171 M HA 0.241 4.723 4.480 0.004 0.000 0.243 171 M C -0.502 175.693 176.300 -0.175 0.000 1.130 171 M CA 0.181 55.461 55.300 -0.033 0.000 1.055 171 M CB 0.150 32.703 32.600 -0.078 0.000 1.457 171 M HN 0.368 nan 8.290 nan 0.000 0.488 172 W N 1.933 123.297 121.300 0.107 0.000 1.759 172 W HA 0.329 4.991 4.660 0.005 0.000 0.291 172 W C -2.356 174.184 176.519 0.035 0.000 0.855 172 W CA -1.736 55.647 57.345 0.064 0.000 2.167 172 W CB -0.052 29.439 29.460 0.052 0.000 2.351 172 W HN -0.122 nan 8.180 nan 0.000 0.423 173 P HA 0.112 nan 4.420 nan 0.000 0.271 173 P C -0.085 177.265 177.300 0.082 0.000 1.216 173 P CA 0.319 63.483 63.100 0.107 0.000 0.776 173 P CB 1.796 33.539 31.700 0.071 0.000 0.881 174 I N 2.743 123.337 120.570 0.040 0.000 2.307 174 I HA 0.248 4.420 4.170 0.004 0.000 0.287 174 I C 0.986 177.124 176.117 0.035 0.000 1.054 174 I CA -0.745 60.571 61.300 0.027 0.000 1.218 174 I CB 0.224 38.212 38.000 -0.020 0.000 1.398 174 I HN 0.374 nan 8.210 nan 0.000 0.475 175 K N 3.829 124.257 120.400 0.047 0.000 2.298 175 K HA 0.174 4.496 4.320 0.004 0.000 0.280 175 K C 0.099 176.738 176.600 0.066 0.000 1.032 175 K CA -0.059 56.260 56.287 0.053 0.000 0.958 175 K CB 0.908 33.438 32.500 0.051 0.000 0.978 175 K HN 0.474 nan 8.250 nan 0.000 0.472 176 S N 2.630 118.381 115.700 0.085 0.000 2.439 176 S HA 0.185 4.658 4.470 0.004 0.000 0.282 176 S C -0.632 174.077 174.600 0.182 0.000 1.170 176 S CA -0.422 57.860 58.200 0.137 0.000 1.054 176 S CB 0.080 63.379 63.200 0.165 0.000 0.956 176 S HN 0.711 nan 8.310 nan 0.000 0.490 177 T N 3.037 117.684 114.554 0.156 0.000 2.864 177 T HA 0.550 4.902 4.350 0.004 0.000 0.299 177 T C -2.574 172.160 174.700 0.056 0.000 1.166 177 T CA -1.663 60.516 62.100 0.131 0.000 1.007 177 T CB 1.326 70.244 68.868 0.084 0.000 1.219 177 T HN 0.157 nan 8.240 nan 0.000 0.506 178 P HA 0.042 nan 4.420 nan 0.000 0.218 178 P C 1.801 179.080 177.300 -0.035 0.000 1.148 178 P CA 1.383 64.483 63.100 0.001 0.000 0.822 178 P CB -0.414 31.333 31.700 0.079 0.000 0.784 179 G N 0.128 108.970 108.800 0.069 0.000 2.446 179 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 179 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 179 G C 1.460 176.424 174.900 0.106 0.000 1.168 179 G CA 0.572 45.776 45.100 0.173 0.000 0.771 179 G HN 0.226 nan 8.290 nan 0.000 0.551 180 L N 0.484 121.708 121.223 0.002 0.000 2.093 180 L HA 0.122 4.464 4.340 0.004 0.000 0.208 180 L C 2.744 179.523 176.870 -0.153 0.000 1.085 180 L CA 1.865 56.682 54.840 -0.038 0.000 0.755 180 L CB -0.388 41.652 42.059 -0.030 0.000 0.904 180 L HN 0.240 nan 8.230 nan 0.000 0.435 181 R N -1.234 119.057 120.500 -0.349 0.000 2.075 181 R HA -0.155 4.188 4.340 0.004 0.000 0.232 181 R C 2.418 178.514 176.300 -0.339 0.000 1.126 181 R CA 2.064 57.848 56.100 -0.526 0.000 0.963 181 R CB -1.468 28.146 30.300 -1.143 0.000 0.858 181 R HN 0.507 nan 8.270 nan 0.000 0.435 182 C N 0.729 119.835 119.300 -0.324 0.000 2.440 182 C HA 0.002 4.464 4.460 0.004 0.000 0.278 182 C C 2.382 177.149 174.990 -0.370 0.000 1.295 182 C CA 0.856 59.592 59.018 -0.470 0.000 1.738 182 C CB -0.797 26.443 27.740 -0.833 0.000 1.987 182 C HN 0.594 nan 8.230 nan 0.000 0.492 183 Q N -0.305 119.434 119.800 -0.102 0.000 2.234 183 Q HA -0.215 4.127 4.340 0.004 0.000 0.206 183 Q C 1.966 177.965 176.000 -0.003 0.000 0.980 183 Q CA 1.111 56.952 55.803 0.064 0.000 0.869 183 Q CB -0.334 28.488 28.738 0.140 0.000 0.912 183 Q HN 0.568 nan 8.270 nan 0.000 0.436 184 L N 1.201 122.382 121.223 -0.071 0.000 2.261 184 L HA -0.172 4.171 4.340 0.004 0.000 0.216 184 L C 1.060 177.887 176.870 -0.071 0.000 1.114 184 L CA 1.642 56.441 54.840 -0.070 0.000 0.777 184 L CB -0.053 41.947 42.059 -0.099 0.000 0.910 184 L HN 0.111 nan 8.230 nan 0.000 0.440 185 D N -2.093 118.251 120.400 -0.093 0.000 2.349 185 D HA 0.070 4.712 4.640 0.004 0.000 0.214 185 D C 0.505 176.801 176.300 -0.006 0.000 1.063 185 D CA 0.236 54.193 54.000 -0.070 0.000 0.847 185 D CB -0.137 40.603 40.800 -0.100 0.000 0.933 185 D HN 0.296 nan 8.370 nan 0.000 0.513 186 C N 2.304 121.635 119.300 0.052 0.000 2.861 186 C HA 0.725 5.187 4.460 0.004 0.000 0.542 186 C C 0.918 175.995 174.990 0.146 0.000 1.074 186 C CA -0.758 58.380 59.018 0.200 0.000 1.232 186 C CB -1.837 26.064 27.740 0.267 0.000 1.433 186 C HN 0.212 nan 8.230 nan 0.000 0.606 187 A N 2.171 124.948 122.820 -0.071 0.000 2.566 187 A HA 0.907 5.229 4.320 0.004 0.000 0.292 187 A C -3.012 174.230 177.584 -0.570 0.000 1.112 187 A CA -1.407 50.315 52.037 -0.524 0.000 0.707 187 A CB 0.899 19.731 19.000 -0.279 0.000 1.302 187 A HN 0.277 nan 8.150 nan 0.000 0.409 188 P HA 0.147 nan 4.420 nan 0.000 0.267 188 P C -0.075 177.143 177.300 -0.137 0.000 1.205 188 P CA 0.227 63.155 63.100 -0.287 0.000 0.765 188 P CB 0.588 32.147 31.700 -0.234 0.000 0.828 189 Q N 0.598 120.376 119.800 -0.038 0.000 2.384 189 Q HA 0.095 4.437 4.340 0.004 0.000 0.207 189 Q C 0.641 176.625 176.000 -0.027 0.000 0.904 189 Q CA 0.812 56.596 55.803 -0.031 0.000 0.933 189 Q CB 0.188 28.924 28.738 -0.003 0.000 1.077 189 Q HN 0.573 nan 8.270 nan 0.000 0.522 190 T N -1.904 112.636 114.554 -0.023 0.000 2.812 190 T HA 0.335 4.688 4.350 0.004 0.000 0.294 190 T C -0.578 174.094 174.700 -0.046 0.000 1.159 190 T CA -0.981 61.102 62.100 -0.028 0.000 1.008 190 T CB 1.280 70.139 68.868 -0.015 0.000 1.289 190 T HN -0.123 nan 8.240 nan 0.000 0.514 191 N N 0.470 119.135 118.700 -0.059 0.000 2.411 191 N HA 0.228 4.971 4.740 0.004 0.000 0.259 191 N C 0.759 176.187 175.510 -0.137 0.000 1.103 191 N CA -0.635 52.362 53.050 -0.087 0.000 0.954 191 N CB 0.507 38.948 38.487 -0.076 0.000 1.085 191 N HN 0.459 nan 8.380 nan 0.000 0.485 192 R N 3.570 123.940 120.500 -0.216 0.000 2.334 192 R HA 0.162 4.505 4.340 0.004 0.000 0.216 192 R C 1.358 177.190 176.300 -0.780 0.000 0.905 192 R CA -0.069 55.772 56.100 -0.431 0.000 1.064 192 R CB -0.214 29.846 30.300 -0.399 0.000 1.046 192 R HN 0.613 nan 8.270 nan 0.000 0.508 193 L N 1.119 122.062 121.223 -0.465 0.000 2.042 193 L HA -0.133 4.209 4.340 0.004 0.000 0.210 193 L C -0.583 176.152 176.870 -0.226 0.000 1.076 193 L CA 1.672 56.308 54.840 -0.340 0.000 0.749 193 L CB -1.660 40.330 42.059 -0.116 0.000 0.893 193 L HN 0.052 nan 8.230 nan 0.000 0.432 194 P HA -0.248 nan 4.420 nan 0.000 0.215 194 P C 1.524 178.780 177.300 -0.074 0.000 1.163 194 P CA 2.072 65.119 63.100 -0.089 0.000 0.894 194 P CB -0.043 31.611 31.700 -0.077 0.000 0.791 195 A N -1.719 121.018 122.820 -0.137 0.000 2.024 195 A HA -0.222 4.100 4.320 0.004 0.000 0.220 195 A C 1.699 179.360 177.584 0.128 0.000 1.164 195 A CA 1.499 53.514 52.037 -0.038 0.000 0.643 195 A CB -1.777 17.191 19.000 -0.055 0.000 0.806 195 A HN 0.173 nan 8.150 nan 0.000 0.451 196 Y N -0.512 119.793 120.300 0.009 0.000 2.583 196 Y HA 0.068 4.620 4.550 0.003 0.000 0.293 196 Y C 2.231 178.133 175.900 0.004 0.000 1.157 196 Y CA 0.234 58.337 58.100 0.005 0.000 1.315 196 Y CB -0.616 37.849 38.460 0.009 0.000 1.021 196 Y HN 0.313 nan 8.280 nan 0.000 0.536 197 R N 0.150 120.742 120.500 0.153 0.000 2.189 197 R HA -0.098 4.244 4.340 0.004 0.000 0.223 197 R C 0.990 177.331 176.300 0.068 0.000 1.092 197 R CA 1.161 57.313 56.100 0.087 0.000 0.989 197 R CB -0.228 30.100 30.300 0.047 0.000 0.876 197 R HN 0.445 nan 8.270 nan 0.000 0.457 198 N N -0.211 118.533 118.700 0.072 0.000 2.336 198 N HA 0.107 4.850 4.740 0.004 0.000 0.189 198 N C -0.431 175.108 175.510 0.047 0.000 1.113 198 N CA -0.042 53.039 53.050 0.051 0.000 0.858 198 N CB 0.515 39.029 38.487 0.045 0.000 0.970 198 N HN 0.051 nan 8.380 nan 0.000 0.471 199 I N 1.182 121.786 120.570 0.056 0.000 2.363 199 I HA 0.108 4.280 4.170 0.004 0.000 0.292 199 I C 1.146 177.276 176.117 0.023 0.000 1.075 199 I CA -0.425 60.892 61.300 0.029 0.000 1.333 199 I CB 1.224 39.229 38.000 0.007 0.000 1.415 199 I HN 0.131 nan 8.210 nan 0.000 0.502 200 A N 5.713 128.544 122.820 0.019 0.000 1.970 200 A HA 0.212 4.534 4.320 0.004 0.000 0.216 200 A C 1.536 179.135 177.584 0.025 0.000 1.170 200 A CA 0.650 52.699 52.037 0.020 0.000 0.645 200 A CB -0.151 18.858 19.000 0.016 0.000 0.816 200 A HN 0.737 nan 8.150 nan 0.000 0.447 201 A N 0.759 123.592 122.820 0.022 0.000 2.555 201 A HA 0.419 4.741 4.320 0.004 0.000 0.233 201 A C -2.349 175.275 177.584 0.067 0.000 1.060 201 A CA -0.706 51.353 52.037 0.038 0.000 0.759 201 A CB -0.603 18.415 19.000 0.031 0.000 0.995 201 A HN 0.266 nan 8.150 nan 0.000 0.506 202 P HA 0.312 nan 4.420 nan 0.000 0.267 202 P C -0.913 176.562 177.300 0.293 0.000 1.205 202 P CA 0.151 63.364 63.100 0.188 0.000 0.765 202 P CB 0.737 32.539 31.700 0.171 0.000 0.828 203 V N 4.719 124.735 119.914 0.171 0.000 2.760 203 V HA 0.358 4.480 4.120 0.004 0.000 0.309 203 V C -0.521 175.342 176.094 -0.386 0.000 1.077 203 V CA -0.724 61.539 62.300 -0.061 0.000 0.910 203 V CB 2.230 34.004 31.823 -0.081 0.000 1.008 203 V HN 0.312 nan 8.190 nan 0.000 0.424 204 L N 6.035 126.703 121.223 -0.925 0.000 2.280 204 L HA 0.705 5.047 4.340 0.004 0.000 0.287 204 L C -0.578 175.995 176.870 -0.495 0.000 1.023 204 L CA 0.065 54.384 54.840 -0.869 0.000 0.819 204 L CB 1.573 42.783 42.059 -1.415 0.000 1.212 204 L HN 0.455 nan 8.230 nan 0.000 0.420 205 V N 6.673 126.418 119.914 -0.282 0.000 2.439 205 V HA 0.457 4.579 4.120 0.004 0.000 0.282 205 V C 0.212 176.164 176.094 -0.236 0.000 1.039 205 V CA -0.381 61.819 62.300 -0.167 0.000 0.913 205 V CB 1.406 33.239 31.823 0.016 0.000 0.983 205 V HN 0.592 nan 8.190 nan 0.000 0.460 206 I N 3.873 124.274 120.570 -0.281 0.000 2.418 206 I HA 0.593 4.765 4.170 0.004 0.000 0.287 206 I C 0.618 176.452 176.117 -0.471 0.000 1.008 206 I CA -0.243 60.812 61.300 -0.407 0.000 1.104 206 I CB 1.882 39.696 38.000 -0.310 0.000 1.264 206 I HN 0.736 nan 8.210 nan 0.000 0.438 207 G N 5.375 113.931 108.800 -0.406 0.000 2.417 207 G HA2 0.697 4.659 3.960 0.004 0.000 0.334 207 G HA3 0.697 4.659 3.960 0.004 0.000 0.334 207 G C -1.230 173.536 174.900 -0.223 0.000 1.150 207 G CA -0.265 44.705 45.100 -0.217 0.000 0.923 207 G HN 0.268 nan 8.290 nan 0.000 0.485 208 F N 0.722 120.732 119.950 0.101 0.000 2.436 208 F HA 0.537 5.066 4.527 0.003 0.000 0.340 208 F C 1.208 177.060 175.800 0.087 0.000 1.113 208 F CA -1.106 56.936 58.000 0.069 0.000 1.022 208 F CB 1.994 41.030 39.000 0.059 0.000 1.128 208 F HN 0.565 nan 8.300 nan 0.000 0.466 209 A N 1.324 124.301 122.820 0.261 0.000 1.969 209 A HA -0.115 4.207 4.320 0.004 0.000 0.218 209 A C 1.353 179.032 177.584 0.159 0.000 1.169 209 A CA 1.673 53.819 52.037 0.181 0.000 0.635 209 A CB -0.434 18.648 19.000 0.136 0.000 0.810 209 A HN 0.686 nan 8.150 nan 0.000 0.445 210 D N 0.072 120.562 120.400 0.150 0.000 2.340 210 D HA 0.084 4.727 4.640 0.004 0.000 0.217 210 D C -0.153 176.220 176.300 0.121 0.000 1.081 210 D CA -0.101 53.966 54.000 0.112 0.000 0.842 210 D CB 0.002 40.847 40.800 0.075 0.000 0.934 210 D HN 0.288 nan 8.370 nan 0.000 0.511 211 D N 0.780 121.290 120.400 0.184 0.000 2.417 211 D HA -0.046 4.596 4.640 0.004 0.000 0.250 211 D C 0.697 177.079 176.300 0.137 0.000 1.166 211 D CA 0.128 54.247 54.000 0.198 0.000 0.881 211 D CB 1.598 42.596 40.800 0.331 0.000 1.164 211 D HN -0.094 nan 8.370 nan 0.000 0.467 212 V N 4.203 124.167 119.914 0.084 0.000 3.556 212 V HA -0.023 4.099 4.120 0.004 0.000 0.287 212 V C 1.611 177.766 176.094 0.100 0.000 1.422 212 V CA 0.206 62.567 62.300 0.102 0.000 1.038 212 V CB 0.734 32.612 31.823 0.092 0.000 0.850 212 V HN 0.492 nan 8.190 nan 0.000 0.437 213 V N 0.858 120.734 119.914 -0.064 0.000 2.535 213 V HA 0.074 4.197 4.120 0.004 0.000 0.246 213 V C 1.177 177.200 176.094 -0.118 0.000 1.045 213 V CA 1.783 63.982 62.300 -0.170 0.000 1.058 213 V CB -0.105 31.351 31.823 -0.613 0.000 0.689 213 V HN 0.749 nan 8.190 nan 0.000 0.461 214 T N -1.278 113.234 114.554 -0.070 0.000 3.008 214 T HA 0.474 4.826 4.350 0.004 0.000 0.328 214 T C -3.069 171.666 174.700 0.059 0.000 1.020 214 T CA -2.017 60.090 62.100 0.012 0.000 1.043 214 T CB 1.929 70.826 68.868 0.049 0.000 1.010 214 T HN -0.012 nan 8.240 nan 0.000 0.466 215 P HA 0.204 nan 4.420 nan 0.000 0.269 215 P C -1.720 175.626 177.300 0.076 0.000 1.209 215 P CA -1.343 61.831 63.100 0.123 0.000 0.776 215 P CB 0.296 32.146 31.700 0.250 0.000 0.876 216 P HA -0.220 nan 4.420 nan 0.000 0.216 216 P C 1.400 178.721 177.300 0.035 0.000 1.150 216 P CA 1.702 64.887 63.100 0.142 0.000 0.843 216 P CB -0.642 31.189 31.700 0.219 0.000 0.787 217 Y N -0.368 119.902 120.300 -0.049 0.000 2.274 217 Y HA -0.098 4.455 4.550 0.004 0.000 0.290 217 Y C 2.035 177.869 175.900 -0.111 0.000 1.145 217 Y CA 0.883 58.915 58.100 -0.114 0.000 1.203 217 Y CB -1.787 36.628 38.460 -0.075 0.000 0.984 217 Y HN -0.179 nan 8.280 nan 0.000 0.533 218 L N 0.560 121.327 121.223 -0.760 0.000 2.141 218 L HA -0.022 4.320 4.340 0.004 0.000 0.209 218 L C 2.754 179.465 176.870 -0.265 0.000 1.094 218 L CA 1.093 55.573 54.840 -0.600 0.000 0.763 218 L CB -0.955 40.782 42.059 -0.537 0.000 0.908 218 L HN 0.509 nan 8.230 nan 0.000 0.437 219 G N -0.334 108.358 108.800 -0.179 0.000 2.403 219 G HA2 -0.240 3.722 3.960 0.004 0.000 0.216 219 G HA3 -0.240 3.722 3.960 0.004 0.000 0.216 219 G C 1.754 176.569 174.900 -0.140 0.000 1.154 219 G CA 0.288 45.346 45.100 -0.070 0.000 0.784 219 G HN 0.254 nan 8.290 nan 0.000 0.538 220 R N 0.551 120.818 120.500 -0.388 0.000 2.193 220 R HA 0.064 4.407 4.340 0.004 0.000 0.213 220 R C 2.126 178.274 176.300 -0.254 0.000 1.055 220 R CA 0.997 56.733 56.100 -0.607 0.000 0.995 220 R CB -0.168 29.578 30.300 -0.922 0.000 0.893 220 R HN 0.418 nan 8.270 nan 0.000 0.459 221 E N -0.142 119.956 120.200 -0.170 0.000 2.106 221 E HA -0.126 4.226 4.350 0.004 0.000 0.192 221 E C 1.928 178.514 176.600 -0.023 0.000 0.984 221 E CA 1.286 57.636 56.400 -0.083 0.000 0.806 221 E CB 0.162 29.811 29.700 -0.086 0.000 0.750 221 E HN 0.118 nan 8.360 nan 0.000 0.458 222 V N 1.302 121.212 119.914 -0.006 0.000 2.295 222 V HA -0.275 3.848 4.120 0.004 0.000 0.246 222 V C 2.282 178.400 176.094 0.041 0.000 1.049 222 V CA 1.914 64.258 62.300 0.074 0.000 1.024 222 V CB -0.613 31.256 31.823 0.076 0.000 0.648 222 V HN 0.322 nan 8.190 nan 0.000 0.447 223 A N -0.614 122.210 122.820 0.007 0.000 2.067 223 A HA -0.199 4.123 4.320 0.004 0.000 0.219 223 A C 1.905 179.501 177.584 0.019 0.000 1.158 223 A CA 1.769 53.819 52.037 0.022 0.000 0.661 223 A CB -0.455 18.588 19.000 0.072 0.000 0.801 223 A HN 0.543 nan 8.150 nan 0.000 0.452 224 D N -0.044 120.358 120.400 0.003 0.000 2.137 224 D HA 0.072 4.714 4.640 0.004 0.000 0.202 224 D C 2.305 178.620 176.300 0.026 0.000 0.970 224 D CA 1.305 55.309 54.000 0.006 0.000 0.837 224 D CB -0.375 40.417 40.800 -0.014 0.000 0.981 224 D HN 0.357 nan 8.370 nan 0.000 0.475 225 A N 0.776 123.623 122.820 0.045 0.000 1.865 225 A HA -0.107 4.215 4.320 0.004 0.000 0.217 225 A C 1.145 178.776 177.584 0.079 0.000 1.191 225 A CA 0.784 52.866 52.037 0.075 0.000 0.623 225 A CB -0.902 18.180 19.000 0.136 0.000 0.826 225 A HN 0.231 nan 8.150 nan 0.000 0.444 226 L N 0.336 121.601 121.223 0.071 0.000 2.418 226 L HA 0.143 4.485 4.340 0.004 0.000 0.274 226 L C -1.531 175.362 176.870 0.039 0.000 1.135 226 L CA -1.441 53.429 54.840 0.050 0.000 0.870 226 L CB 0.458 42.523 42.059 0.011 0.000 1.154 226 L HN 0.102 nan 8.230 nan 0.000 0.462 227 P HA -0.140 nan 4.420 nan 0.000 0.217 227 P C 0.424 177.745 177.300 0.034 0.000 1.148 227 P CA 1.389 64.509 63.100 0.034 0.000 0.828 227 P CB 0.192 31.911 31.700 0.032 0.000 0.783 228 N N -1.122 117.601 118.700 0.037 0.000 2.338 228 N HA 0.142 4.884 4.740 0.004 0.000 0.251 228 N C 0.567 176.109 175.510 0.053 0.000 1.199 228 N CA 0.062 53.142 53.050 0.048 0.000 0.879 228 N CB 0.920 39.440 38.487 0.055 0.000 1.159 228 N HN 0.042 nan 8.380 nan 0.000 0.514 229 G N 0.595 109.414 108.800 0.031 0.000 2.400 229 G HA2 0.494 4.456 3.960 0.004 0.000 0.301 229 G HA3 0.494 4.456 3.960 0.004 0.000 0.301 229 G C -0.263 174.650 174.900 0.022 0.000 1.154 229 G CA -0.341 44.764 45.100 0.008 0.000 0.852 229 G HN 0.181 nan 8.290 nan 0.000 0.511 230 R N 0.317 120.816 120.500 -0.001 0.000 2.744 230 R HA 0.529 4.871 4.340 0.004 0.000 0.279 230 R C -1.933 174.385 176.300 0.030 0.000 0.977 230 R CA -0.881 55.235 56.100 0.026 0.000 0.906 230 R CB 1.809 32.122 30.300 0.022 0.000 1.197 230 R HN 0.514 nan 8.270 nan 0.000 0.463 231 Y N 3.695 123.955 120.300 -0.067 0.000 2.387 231 Y HA 0.591 5.143 4.550 0.002 0.000 0.336 231 Y C -1.537 174.323 175.900 -0.066 0.000 1.067 231 Y CA -0.890 57.164 58.100 -0.077 0.000 1.114 231 Y CB 1.471 39.901 38.460 -0.049 0.000 1.208 231 Y HN 0.595 nan 8.280 nan 0.000 0.458 232 L N 5.412 126.079 121.223 -0.928 0.000 2.431 232 L HA 0.520 4.863 4.340 0.004 0.000 0.266 232 L C -1.552 174.773 176.870 -0.909 0.000 0.978 232 L CA -0.452 53.975 54.840 -0.688 0.000 0.822 232 L CB 2.249 44.097 42.059 -0.351 0.000 1.310 232 L HN 0.743 nan 8.230 nan 0.000 0.409 233 Q N 3.982 123.485 119.800 -0.494 0.000 2.331 233 Q HA 0.533 4.875 4.340 0.004 0.000 0.267 233 Q C -1.402 174.563 176.000 -0.058 0.000 1.006 233 Q CA -0.824 54.827 55.803 -0.255 0.000 0.818 233 Q CB 1.506 30.243 28.738 -0.003 0.000 1.276 233 Q HN 0.619 nan 8.270 nan 0.000 0.450 234 I N 7.293 127.889 120.570 0.044 0.000 2.291 234 I HA 0.260 4.433 4.170 0.004 0.000 0.292 234 I C -2.005 174.190 176.117 0.129 0.000 1.064 234 I CA -2.729 58.642 61.300 0.119 0.000 1.269 234 I CB 0.107 38.252 38.000 0.241 0.000 1.418 234 I HN 0.543 nan 8.210 nan 0.000 0.485 235 P HA 0.000 nan 4.420 nan 0.000 0.268 235 P C -0.078 177.265 177.300 0.071 0.000 1.208 235 P CA 0.223 63.370 63.100 0.078 0.000 0.777 235 P CB 0.634 32.368 31.700 0.056 0.000 0.875 236 D N -2.039 118.401 120.400 0.067 0.000 2.945 236 D HA -0.161 4.481 4.640 0.004 0.000 0.225 236 D C -0.091 176.223 176.300 0.022 0.000 1.158 236 D CA 1.419 55.448 54.000 0.047 0.000 0.805 236 D CB -1.504 39.320 40.800 0.041 0.000 1.098 236 D HN 0.628 nan 8.370 nan 0.000 0.426 237 A N 0.164 122.999 122.820 0.024 0.000 2.318 237 A HA 0.711 5.033 4.320 0.004 0.000 0.317 237 A C 0.874 178.408 177.584 -0.082 0.000 1.159 237 A CA 0.198 52.177 52.037 -0.096 0.000 0.799 237 A CB 1.717 20.628 19.000 -0.149 0.000 1.194 237 A HN 0.145 nan 8.150 nan 0.000 0.479 238 G N -0.312 108.363 108.800 -0.208 0.000 2.509 238 G HA2 0.323 4.285 3.960 0.004 0.000 0.269 238 G HA3 0.323 4.285 3.960 0.004 0.000 0.269 238 G C 0.790 175.591 174.900 -0.165 0.000 1.416 238 G CA 0.181 45.192 45.100 -0.148 0.000 1.052 238 G HN 0.932 nan 8.290 nan 0.000 0.542 239 H N -0.722 118.236 119.070 -0.186 0.000 2.390 239 H HA -0.016 4.542 4.556 0.003 0.000 0.298 239 H C 1.938 177.151 175.328 -0.192 0.000 1.106 239 H CA 1.373 57.386 56.048 -0.058 0.000 1.297 239 H CB -0.178 29.525 29.762 -0.097 0.000 1.375 239 H HN 0.098 nan 8.280 nan 0.000 0.509 240 L N 0.527 121.359 121.223 -0.651 0.000 2.862 240 L HA 0.149 4.491 4.340 0.004 0.000 0.240 240 L C 2.130 178.380 176.870 -1.034 0.000 1.283 240 L CA 0.227 54.524 54.840 -0.905 0.000 1.117 240 L CB -0.272 41.102 42.059 -1.141 0.000 1.444 240 L HN 0.387 nan 8.230 nan 0.000 0.456 241 G N 1.379 109.325 108.800 -1.423 0.000 2.503 241 G HA2 -0.348 3.614 3.960 0.004 0.000 0.221 241 G HA3 -0.348 3.614 3.960 0.004 0.000 0.221 241 G C 1.263 175.756 174.900 -0.679 0.000 1.131 241 G CA 0.966 45.159 45.100 -1.512 0.000 0.756 241 G HN 0.640 nan 8.290 nan 0.000 0.572 242 F N -2.082 117.657 119.950 -0.352 0.000 2.604 242 F HA 0.424 4.953 4.527 0.003 0.000 0.298 242 F C 1.808 177.633 175.800 0.041 0.000 1.131 242 F CA -0.042 57.977 58.000 0.032 0.000 1.457 242 F CB -0.285 38.868 39.000 0.255 0.000 1.095 242 F HN 0.056 nan 8.300 nan 0.000 0.574 243 F N 0.576 119.991 119.950 -0.891 0.000 2.622 243 F HA 0.205 4.734 4.527 0.003 0.000 0.288 243 F C 2.374 178.017 175.800 -0.262 0.000 1.120 243 F CA 0.458 58.150 58.000 -0.513 0.000 1.423 243 F CB 0.067 38.609 39.000 -0.764 0.000 1.127 243 F HN 0.002 nan 8.300 nan 0.000 0.588 244 E N -0.310 119.793 120.200 -0.162 0.000 2.166 244 E HA 0.028 4.380 4.350 0.004 0.000 0.192 244 E C 0.440 177.017 176.600 -0.039 0.000 0.967 244 E CA 0.353 56.745 56.400 -0.014 0.000 0.840 244 E CB 0.393 29.982 29.700 -0.185 0.000 0.795 244 E HN -0.017 nan 8.360 nan 0.000 0.470 245 R N 0.692 121.117 120.500 -0.125 0.000 2.886 245 R HA 0.198 4.540 4.340 0.004 0.000 0.306 245 R C -2.160 174.106 176.300 -0.056 0.000 1.300 245 R CA -1.613 54.446 56.100 -0.069 0.000 1.441 245 R CB 0.686 30.962 30.300 -0.039 0.000 1.328 245 R HN 0.215 nan 8.270 nan 0.000 0.629 246 P HA -0.196 nan 4.420 nan 0.000 0.215 246 P C 1.221 178.535 177.300 0.023 0.000 1.153 246 P CA 1.113 64.171 63.100 -0.069 0.000 0.853 246 P CB 0.492 32.020 31.700 -0.287 0.000 0.788 247 E N 0.089 120.287 120.200 -0.003 0.000 2.051 247 E HA -0.184 4.168 4.350 0.004 0.000 0.192 247 E C 2.060 178.685 176.600 0.040 0.000 0.991 247 E CA 1.337 57.752 56.400 0.026 0.000 0.799 247 E CB -0.518 29.190 29.700 0.013 0.000 0.748 247 E HN 0.084 nan 8.360 nan 0.000 0.449 248 A N 0.541 123.383 122.820 0.038 0.000 1.877 248 A HA -0.145 4.177 4.320 0.004 0.000 0.216 248 A C 2.431 180.060 177.584 0.075 0.000 1.186 248 A CA 1.546 53.611 52.037 0.048 0.000 0.620 248 A CB -0.775 18.252 19.000 0.046 0.000 0.822 248 A HN 0.233 nan 8.150 nan 0.000 0.443 249 V N 0.956 120.939 119.914 0.115 0.000 2.255 249 V HA -0.299 3.823 4.120 0.004 0.000 0.247 249 V C 2.395 178.582 176.094 0.154 0.000 1.051 249 V CA 2.325 64.730 62.300 0.174 0.000 1.018 249 V CB -1.036 30.955 31.823 0.280 0.000 0.641 249 V HN 0.561 nan 8.190 nan 0.000 0.445 250 N N -0.018 118.773 118.700 0.152 0.000 2.058 250 N HA -0.147 4.596 4.740 0.004 0.000 0.191 250 N C 1.952 177.490 175.510 0.047 0.000 1.037 250 N CA 2.008 55.140 53.050 0.137 0.000 0.848 250 N CB -0.902 37.660 38.487 0.126 0.000 1.021 250 N HN 0.423 nan 8.380 nan 0.000 0.422 251 T N 0.971 115.548 114.554 0.037 0.000 2.685 251 T HA -0.161 4.192 4.350 0.004 0.000 0.268 251 T C 1.838 176.548 174.700 0.016 0.000 1.034 251 T CA 1.639 63.749 62.100 0.018 0.000 1.149 251 T CB -0.362 68.519 68.868 0.022 0.000 0.860 251 T HN 0.393 nan 8.240 nan 0.000 0.449 252 A N 0.978 123.812 122.820 0.023 0.000 1.897 252 A HA 0.032 4.355 4.320 0.004 0.000 0.215 252 A C 2.336 179.919 177.584 -0.003 0.000 1.181 252 A CA 1.286 53.325 52.037 0.005 0.000 0.620 252 A CB -0.535 18.456 19.000 -0.015 0.000 0.821 252 A HN 0.471 nan 8.150 nan 0.000 0.443 253 M N -0.392 119.210 119.600 0.004 0.000 2.086 253 M HA -0.104 4.379 4.480 0.004 0.000 0.261 253 M C 2.134 178.425 176.300 -0.016 0.000 1.067 253 M CA 1.438 56.720 55.300 -0.031 0.000 1.116 253 M CB -0.703 31.978 32.600 0.135 0.000 1.348 253 M HN 0.336 nan 8.290 nan 0.000 0.407 254 L N 0.004 121.207 121.223 -0.034 0.000 2.083 254 L HA -0.215 4.127 4.340 0.004 0.000 0.209 254 L C 2.664 179.571 176.870 0.062 0.000 1.083 254 L CA 1.281 56.111 54.840 -0.017 0.000 0.752 254 L CB -0.792 41.206 42.059 -0.102 0.000 0.899 254 L HN 0.344 nan 8.230 nan 0.000 0.433 255 K N 0.254 120.676 120.400 0.038 0.000 2.009 255 K HA -0.250 4.072 4.320 0.004 0.000 0.210 255 K C 2.250 178.879 176.600 0.049 0.000 1.049 255 K CA 1.873 58.185 56.287 0.042 0.000 0.929 255 K CB -0.265 32.256 32.500 0.034 0.000 0.714 255 K HN 0.106 nan 8.250 nan 0.000 0.440 256 F N 0.865 120.744 119.950 -0.118 0.000 2.095 256 F HA -0.231 4.298 4.527 0.003 0.000 0.298 256 F C 1.751 177.488 175.800 -0.104 0.000 1.104 256 F CA 1.511 59.407 58.000 -0.174 0.000 1.232 256 F CB -0.413 38.389 39.000 -0.330 0.000 0.987 256 F HN -0.013 nan 8.300 nan 0.000 0.475 257 F N 0.786 120.653 119.950 -0.138 0.000 2.216 257 F HA -0.048 4.482 4.527 0.005 0.000 0.300 257 F C 2.582 178.316 175.800 -0.110 0.000 1.085 257 F CA 0.824 58.711 58.000 -0.188 0.000 1.326 257 F CB -1.593 37.400 39.000 -0.012 0.000 1.027 257 F HN 0.109 nan 8.300 nan 0.000 0.497 258 A N -1.172 121.722 122.820 0.123 0.000 2.015 258 A HA -0.113 4.209 4.320 0.004 0.000 0.219 258 A C 2.296 179.867 177.584 -0.022 0.000 1.163 258 A CA 1.860 53.937 52.037 0.066 0.000 0.646 258 A CB -0.747 18.287 19.000 0.056 0.000 0.806 258 A HN 0.283 nan 8.150 nan 0.000 0.448 259 S N -0.657 114.983 115.700 -0.100 0.000 2.524 259 S HA 0.142 4.614 4.470 0.004 0.000 0.216 259 S C 0.741 175.246 174.600 -0.158 0.000 0.987 259 S CA 0.289 58.418 58.200 -0.120 0.000 0.909 259 S CB -0.310 62.822 63.200 -0.113 0.000 0.781 259 S HN 0.604 nan 8.310 nan 0.000 0.521 260 V N 0.891 120.664 119.914 -0.234 0.000 2.655 260 V HA 0.559 4.681 4.120 0.004 0.000 0.300 260 V C 0.076 176.110 176.094 -0.100 0.000 1.044 260 V CA -0.401 61.753 62.300 -0.243 0.000 1.095 260 V CB 0.081 31.709 31.823 -0.325 0.000 0.952 260 V HN 0.184 nan 8.190 nan 0.000 0.485 261 K N 0.000 120.360 120.400 -0.066 0.000 2.780 261 K HA 0.000 4.322 4.320 0.004 0.000 0.191 261 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 261 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543