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 2q0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 2.387 123.055 120.570 0.163 0.000 2.648 2 I HA 0.011 4.203 4.170 0.036 0.000 0.284 2 I C 0.490 176.701 176.117 0.156 0.000 1.153 2 I CA 0.139 61.536 61.300 0.160 0.000 1.426 2 I CB 0.302 38.424 38.000 0.203 0.000 1.381 2 I HN 0.662 nan 8.210 nan 0.000 0.571 3 D N 3.485 123.962 120.400 0.128 0.000 2.097 3 D HA -0.080 4.582 4.640 0.036 0.000 0.197 3 D C 0.258 176.653 176.300 0.158 0.000 0.984 3 D CA 1.281 55.362 54.000 0.134 0.000 0.826 3 D CB 0.180 41.038 40.800 0.097 0.000 0.973 3 D HN 0.497 nan 8.370 nan 0.000 0.460 4 C N 0.735 120.113 119.300 0.129 0.000 2.516 4 C HA 0.701 5.183 4.460 0.036 0.000 0.338 4 C C -0.945 174.116 174.990 0.118 0.000 1.132 4 C CA -0.717 58.371 59.018 0.117 0.000 1.310 4 C CB 0.425 28.213 27.740 0.080 0.000 1.898 4 C HN 0.246 nan 8.230 nan 0.000 0.452 5 A N 6.651 129.552 122.820 0.134 0.000 2.260 5 A HA 0.756 5.097 4.320 0.036 0.000 0.308 5 A C -0.545 177.125 177.584 0.143 0.000 1.254 5 A CA -0.318 51.848 52.037 0.214 0.000 0.874 5 A CB 0.242 19.373 19.000 0.220 0.000 1.153 5 A HN 0.861 nan 8.150 nan 0.000 0.527 6 I N 4.028 124.712 120.570 0.190 0.000 2.339 6 I HA 0.250 4.442 4.170 0.036 0.000 0.290 6 I C -0.620 175.612 176.117 0.192 0.000 0.994 6 I CA -0.467 60.913 61.300 0.134 0.000 1.191 6 I CB 1.362 39.416 38.000 0.090 0.000 1.343 6 I HN 0.411 nan 8.210 nan 0.000 0.458 7 I N 5.948 126.581 120.570 0.104 0.000 2.307 7 I HA 0.565 4.757 4.170 0.036 0.000 0.287 7 I C 0.601 176.766 176.117 0.080 0.000 1.054 7 I CA -0.332 61.016 61.300 0.081 0.000 1.218 7 I CB -0.060 37.923 38.000 -0.028 0.000 1.398 7 I HN 0.816 nan 8.210 nan 0.000 0.475 8 G N 3.783 112.650 108.800 0.113 0.000 3.014 8 G HA2 0.125 4.107 3.960 0.036 0.000 0.683 8 G HA3 0.125 4.107 3.960 0.036 0.000 0.683 8 G C -0.087 174.884 174.900 0.117 0.000 1.271 8 G CA -0.541 44.618 45.100 0.097 0.000 0.843 8 G HN 0.917 nan 8.290 nan 0.000 0.612 9 G N 0.494 109.368 108.800 0.124 0.000 4.433 9 G HA2 0.696 4.678 3.960 0.036 0.000 0.304 9 G HA3 0.696 4.678 3.960 0.036 0.000 0.304 9 G C 0.790 175.737 174.900 0.079 0.000 1.254 9 G CA 0.952 46.139 45.100 0.144 0.000 0.999 9 G HN 1.284 nan 8.290 nan 0.000 0.576 10 G N 0.601 109.431 108.800 0.049 0.000 2.510 10 G HA2 0.498 4.480 3.960 0.036 0.000 0.280 10 G HA3 0.498 4.480 3.960 0.036 0.000 0.280 10 G C -0.660 174.224 174.900 -0.027 0.000 1.386 10 G CA -0.887 44.206 45.100 -0.012 0.000 1.047 10 G HN -0.027 nan 8.290 nan 0.000 0.527 11 P HA -0.128 nan 4.420 nan 0.000 0.218 11 P C 1.849 179.268 177.300 0.198 0.000 1.148 11 P CA 2.068 65.137 63.100 -0.051 0.000 0.822 11 P CB 0.003 31.652 31.700 -0.085 0.000 0.784 12 A N 0.273 123.175 122.820 0.136 0.000 1.855 12 A HA -0.023 4.319 4.320 0.036 0.000 0.215 12 A C 2.613 180.275 177.584 0.131 0.000 1.191 12 A CA 2.050 54.171 52.037 0.139 0.000 0.613 12 A CB -1.857 17.206 19.000 0.104 0.000 0.829 12 A HN 0.285 nan 8.150 nan 0.000 0.442 13 G N -0.407 108.461 108.800 0.113 0.000 2.408 13 G HA2 -0.095 3.887 3.960 0.036 0.000 0.217 13 G HA3 -0.095 3.887 3.960 0.036 0.000 0.217 13 G C 1.578 176.545 174.900 0.112 0.000 1.150 13 G CA 0.932 46.095 45.100 0.104 0.000 0.776 13 G HN 0.399 nan 8.290 nan 0.000 0.542 14 L N 0.548 121.864 121.223 0.154 0.000 2.017 14 L HA -0.101 4.261 4.340 0.036 0.000 0.208 14 L C 3.128 180.129 176.870 0.218 0.000 1.073 14 L CA 1.448 56.402 54.840 0.190 0.000 0.745 14 L CB -0.395 41.857 42.059 0.322 0.000 0.894 14 L HN 0.352 nan 8.230 nan 0.000 0.432 15 S N -0.544 115.336 115.700 0.299 0.000 2.368 15 S HA -0.181 4.311 4.470 0.036 0.000 0.225 15 S C 2.154 176.885 174.600 0.219 0.000 1.030 15 S CA 1.177 59.545 58.200 0.280 0.000 0.999 15 S CB -0.147 63.226 63.200 0.288 0.000 0.844 15 S HN 0.431 nan 8.310 nan 0.000 0.459 16 A N 0.889 123.790 122.820 0.135 0.000 1.917 16 A HA 0.010 4.351 4.320 0.036 0.000 0.219 16 A C 2.350 179.979 177.584 0.075 0.000 1.182 16 A CA 2.050 54.137 52.037 0.084 0.000 0.633 16 A CB -1.704 17.327 19.000 0.051 0.000 0.819 16 A HN 0.647 nan 8.150 nan 0.000 0.448 17 G N -0.549 108.273 108.800 0.036 0.000 2.408 17 G HA2 -0.079 3.902 3.960 0.036 0.000 0.217 17 G HA3 -0.079 3.902 3.960 0.036 0.000 0.217 17 G C 1.473 176.361 174.900 -0.020 0.000 1.150 17 G CA 1.126 46.202 45.100 -0.039 0.000 0.776 17 G HN 0.493 nan 8.290 nan 0.000 0.542 18 L N -0.473 120.770 121.223 0.033 0.000 1.989 18 L HA 0.002 4.364 4.340 0.036 0.000 0.211 18 L C 2.573 179.401 176.870 -0.069 0.000 1.071 18 L CA 1.664 56.530 54.840 0.043 0.000 0.749 18 L CB -0.795 41.309 42.059 0.074 0.000 0.890 18 L HN 0.279 nan 8.230 nan 0.000 0.431 19 Y N -0.352 119.908 120.300 -0.068 0.000 2.200 19 Y HA -0.126 4.446 4.550 0.037 0.000 0.290 19 Y C 2.530 178.368 175.900 -0.103 0.000 1.137 19 Y CA 1.575 59.616 58.100 -0.099 0.000 1.163 19 Y CB -0.905 37.514 38.460 -0.070 0.000 0.988 19 Y HN 0.323 nan 8.280 nan 0.000 0.518 20 A N -0.191 122.669 122.820 0.067 0.000 1.865 20 A HA -0.249 4.093 4.320 0.036 0.000 0.217 20 A C 2.353 179.922 177.584 -0.025 0.000 1.191 20 A CA 2.713 54.757 52.037 0.011 0.000 0.623 20 A CB -1.415 17.590 19.000 0.008 0.000 0.826 20 A HN 0.508 nan 8.150 nan 0.000 0.444 21 T N -2.662 111.874 114.554 -0.031 0.000 2.857 21 T HA -0.098 4.274 4.350 0.036 0.000 0.266 21 T C 1.972 176.613 174.700 -0.097 0.000 1.048 21 T CA 1.267 63.356 62.100 -0.019 0.000 1.139 21 T CB -0.295 68.603 68.868 0.051 0.000 0.874 21 T HN 0.437 nan 8.240 nan 0.000 0.455 22 R N 1.109 121.442 120.500 -0.278 0.000 2.189 22 R HA 0.090 4.452 4.340 0.036 0.000 0.223 22 R C 2.367 178.483 176.300 -0.307 0.000 1.092 22 R CA 1.002 56.781 56.100 -0.535 0.000 0.989 22 R CB -0.528 29.201 30.300 -0.951 0.000 0.876 22 R HN 0.556 nan 8.270 nan 0.000 0.457 23 G N -1.549 107.140 108.800 -0.185 0.000 3.088 23 G HA2 0.174 4.155 3.960 0.036 0.000 0.212 23 G HA3 0.174 4.155 3.960 0.036 0.000 0.212 23 G C 0.716 175.576 174.900 -0.068 0.000 1.173 23 G CA 0.351 45.388 45.100 -0.104 0.000 0.779 23 G HN 0.477 nan 8.290 nan 0.000 0.540 24 G N -1.124 107.637 108.800 -0.064 0.000 2.176 24 G HA2 -0.245 3.737 3.960 0.036 0.000 0.232 24 G HA3 -0.245 3.737 3.960 0.036 0.000 0.232 24 G C 0.277 175.169 174.900 -0.013 0.000 0.986 24 G CA -0.028 45.051 45.100 -0.034 0.000 0.643 24 G HN 0.653 nan 8.290 nan 0.000 0.522 25 V N 1.418 121.327 119.914 -0.009 0.000 2.450 25 V HA 0.155 4.297 4.120 0.036 0.000 0.281 25 V C 1.661 177.766 176.094 0.019 0.000 1.019 25 V CA 1.232 63.538 62.300 0.011 0.000 1.062 25 V CB 1.089 32.921 31.823 0.015 0.000 0.979 25 V HN 0.442 nan 8.190 nan 0.000 0.477 26 K N 3.108 123.524 120.400 0.025 0.000 2.228 26 K HA 0.026 4.368 4.320 0.036 0.000 0.202 26 K C 0.809 177.432 176.600 0.038 0.000 1.051 26 K CA 0.578 56.882 56.287 0.030 0.000 0.960 26 K CB 0.120 32.636 32.500 0.027 0.000 0.743 26 K HN 0.556 nan 8.250 nan 0.000 0.458 27 N N 0.523 119.249 118.700 0.044 0.000 2.750 27 N HA 0.217 4.978 4.740 0.036 0.000 0.253 27 N C -1.996 173.546 175.510 0.052 0.000 1.408 27 N CA -0.228 52.852 53.050 0.050 0.000 0.780 27 N CB 1.127 39.651 38.487 0.061 0.000 1.191 27 N HN 0.045 nan 8.380 nan 0.000 0.511 28 A N 1.429 124.270 122.820 0.035 0.000 2.318 28 A HA 0.758 5.100 4.320 0.036 0.000 0.324 28 A C -0.794 176.788 177.584 -0.004 0.000 1.170 28 A CA -0.479 51.572 52.037 0.025 0.000 0.810 28 A CB 1.075 20.081 19.000 0.010 0.000 1.198 28 A HN 0.208 nan 8.150 nan 0.000 0.484 29 V N 3.207 123.109 119.914 -0.021 0.000 2.531 29 V HA 0.398 4.540 4.120 0.036 0.000 0.301 29 V C -0.815 175.185 176.094 -0.156 0.000 1.034 29 V CA -0.503 61.712 62.300 -0.142 0.000 0.865 29 V CB 1.501 33.145 31.823 -0.299 0.000 0.995 29 V HN 0.831 nan 8.190 nan 0.000 0.424 30 L N 5.413 126.553 121.223 -0.139 0.000 2.264 30 L HA 0.637 4.999 4.340 0.036 0.000 0.289 30 L C -0.939 175.800 176.870 -0.219 0.000 1.044 30 L CA 0.246 55.078 54.840 -0.013 0.000 0.807 30 L CB 0.634 42.803 42.059 0.184 0.000 1.192 30 L HN 0.461 nan 8.230 nan 0.000 0.425 31 F N 4.004 123.904 119.950 -0.083 0.000 2.405 31 F HA 0.593 5.144 4.527 0.041 0.000 0.355 31 F C 0.219 175.971 175.800 -0.080 0.000 1.121 31 F CA -0.293 57.611 58.000 -0.159 0.000 1.112 31 F CB 1.366 40.273 39.000 -0.156 0.000 1.126 31 F HN 0.480 nan 8.300 nan 0.000 0.481 32 E N 3.001 123.210 120.200 0.014 0.000 2.347 32 E HA 0.278 4.650 4.350 0.036 0.000 0.285 32 E C -1.675 174.959 176.600 0.056 0.000 0.925 32 E CA -1.048 55.404 56.400 0.088 0.000 0.779 32 E CB 1.137 30.980 29.700 0.239 0.000 1.233 32 E HN 0.492 nan 8.360 nan 0.000 0.414 33 K N 3.158 123.596 120.400 0.063 0.000 2.273 33 K HA 0.683 5.025 4.320 0.036 0.000 0.287 33 K C 0.662 177.291 176.600 0.049 0.000 1.089 33 K CA -0.150 56.165 56.287 0.046 0.000 0.909 33 K CB 0.925 33.444 32.500 0.032 0.000 1.123 33 K HN 0.771 nan 8.250 nan 0.000 0.473 34 G N 3.023 111.854 108.800 0.053 0.000 2.512 34 G HA2 -0.299 3.683 3.960 0.036 0.000 0.240 34 G HA3 -0.299 3.683 3.960 0.036 0.000 0.240 34 G C -0.825 174.125 174.900 0.083 0.000 1.246 34 G CA -0.261 44.868 45.100 0.049 0.000 0.919 34 G HN 0.690 nan 8.290 nan 0.000 0.577 35 M N 1.935 121.563 119.600 0.047 0.000 2.336 35 M HA 0.516 5.017 4.480 0.036 0.000 0.342 35 M C -2.041 174.277 176.300 0.029 0.000 1.128 35 M CA -1.862 53.455 55.300 0.029 0.000 1.016 35 M CB 1.601 34.188 32.600 -0.022 0.000 1.665 35 M HN 0.424 nan 8.290 nan 0.000 0.445 36 P HA 0.109 nan 4.420 nan 0.000 0.269 36 P C 0.110 177.401 177.300 -0.015 0.000 1.205 36 P CA 0.650 63.779 63.100 0.049 0.000 0.780 36 P CB 0.464 32.227 31.700 0.105 0.000 0.858 37 G N -1.087 107.684 108.800 -0.048 0.000 3.611 37 G HA2 0.328 4.310 3.960 0.036 0.000 0.217 37 G HA3 0.328 4.310 3.960 0.036 0.000 0.217 37 G C 0.427 175.258 174.900 -0.115 0.000 1.023 37 G CA 0.710 45.731 45.100 -0.131 0.000 0.887 37 G HN 0.965 nan 8.290 nan 0.000 0.420 38 G N 0.206 108.980 108.800 -0.043 0.000 2.642 38 G HA2 -0.171 3.811 3.960 0.036 0.000 0.231 38 G HA3 -0.171 3.811 3.960 0.036 0.000 0.231 38 G C 0.655 175.558 174.900 0.005 0.000 1.338 38 G CA 0.799 45.890 45.100 -0.015 0.000 0.883 38 G HN 0.862 nan 8.290 nan 0.000 0.570 39 Q N -0.979 118.842 119.800 0.035 0.000 2.181 39 Q HA -0.097 4.265 4.340 0.036 0.000 0.205 39 Q C 2.679 178.734 176.000 0.092 0.000 0.980 39 Q CA 1.628 57.480 55.803 0.081 0.000 0.862 39 Q CB -0.090 28.720 28.738 0.120 0.000 0.905 39 Q HN 0.559 nan 8.270 nan 0.000 0.429 40 I N 0.920 121.517 120.570 0.046 0.000 2.614 40 I HA -0.195 3.997 4.170 0.036 0.000 0.258 40 I C 2.116 178.265 176.117 0.054 0.000 1.189 40 I CA 1.466 62.789 61.300 0.038 0.000 1.462 40 I CB -0.280 37.712 38.000 -0.014 0.000 1.092 40 I HN 0.226 nan 8.210 nan 0.000 0.442 41 T N -2.829 111.752 114.554 0.046 0.000 3.098 41 T HA 0.005 4.377 4.350 0.036 0.000 0.266 41 T C 1.835 176.585 174.700 0.083 0.000 1.145 41 T CA 0.731 62.861 62.100 0.050 0.000 1.092 41 T CB -0.991 67.889 68.868 0.021 0.000 0.908 41 T HN 0.395 nan 8.240 nan 0.000 0.526 42 G N 0.504 109.384 108.800 0.133 0.000 2.880 42 G HA2 0.186 4.168 3.960 0.036 0.000 0.209 42 G HA3 0.186 4.168 3.960 0.036 0.000 0.209 42 G C 0.510 175.544 174.900 0.223 0.000 1.157 42 G CA -0.050 45.189 45.100 0.231 0.000 0.779 42 G HN 0.573 nan 8.290 nan 0.000 0.539 43 S N 0.075 115.851 115.700 0.127 0.000 2.525 43 S HA 0.362 4.854 4.470 0.036 0.000 0.278 43 S C 1.729 176.363 174.600 0.058 0.000 1.234 43 S CA 0.213 58.455 58.200 0.070 0.000 1.058 43 S CB 1.349 64.578 63.200 0.048 0.000 0.983 43 S HN 0.308 nan 8.310 nan 0.000 0.495 44 S N 2.816 118.539 115.700 0.038 0.000 2.522 44 S HA 0.152 4.644 4.470 0.036 0.000 0.227 44 S C 0.359 174.964 174.600 0.009 0.000 0.986 44 S CA 0.139 58.352 58.200 0.023 0.000 0.929 44 S CB -0.227 62.976 63.200 0.006 0.000 0.769 44 S HN 0.808 nan 8.310 nan 0.000 0.529 45 E N -0.374 119.838 120.200 0.019 0.000 2.343 45 E HA 0.505 4.877 4.350 0.036 0.000 0.288 45 E C -1.868 174.786 176.600 0.090 0.000 0.907 45 E CA -0.557 55.865 56.400 0.036 0.000 0.792 45 E CB 1.569 31.242 29.700 -0.044 0.000 1.275 45 E HN 0.418 nan 8.360 nan 0.000 0.402 46 I N 4.209 124.801 120.570 0.037 0.000 2.474 46 I HA 0.368 4.559 4.170 0.036 0.000 0.294 46 I C 0.039 176.164 176.117 0.013 0.000 1.005 46 I CA -0.186 61.097 61.300 -0.028 0.000 1.113 46 I CB 1.074 38.900 38.000 -0.289 0.000 1.289 46 I HN 0.780 nan 8.210 nan 0.000 0.436 47 E N 4.235 124.461 120.200 0.043 0.000 2.743 47 E HA 0.077 4.449 4.350 0.036 0.000 0.222 47 E C -0.567 176.042 176.600 0.015 0.000 0.959 47 E CA -0.218 56.214 56.400 0.054 0.000 1.198 47 E CB 0.065 29.828 29.700 0.105 0.000 1.100 47 E HN 0.686 nan 8.360 nan 0.000 0.518 48 N N 0.594 119.292 118.700 -0.003 0.000 2.234 48 N HA -0.011 4.750 4.740 0.036 0.000 0.227 48 N C -0.932 174.608 175.510 0.051 0.000 1.151 48 N CA -0.481 52.564 53.050 -0.010 0.000 0.865 48 N CB -0.379 38.080 38.487 -0.046 0.000 1.066 48 N HN 0.129 nan 8.380 nan 0.000 0.515 49 Y N 2.692 122.969 120.300 -0.038 0.000 2.486 49 Y HA 0.415 4.986 4.550 0.035 0.000 0.348 49 Y C -2.307 173.653 175.900 0.100 0.000 1.000 49 Y CA -2.430 55.704 58.100 0.057 0.000 1.253 49 Y CB 0.697 39.230 38.460 0.122 0.000 1.140 49 Y HN 0.013 nan 8.280 nan 0.000 0.526 50 P HA 0.200 nan 4.420 nan 0.000 0.267 50 P C 0.540 177.744 177.300 -0.159 0.000 1.205 50 P CA 1.383 64.364 63.100 -0.199 0.000 0.765 50 P CB 0.788 32.357 31.700 -0.219 0.000 0.828 51 G N 1.521 110.313 108.800 -0.013 0.000 2.213 51 G HA2 -0.189 3.793 3.960 0.036 0.000 0.226 51 G HA3 -0.189 3.793 3.960 0.036 0.000 0.226 51 G C -0.104 174.875 174.900 0.133 0.000 0.992 51 G CA -0.235 44.889 45.100 0.038 0.000 0.632 51 G HN 0.525 nan 8.290 nan 0.000 0.511 52 V N 2.840 122.897 119.914 0.237 0.000 2.275 52 V HA 0.353 4.495 4.120 0.036 0.000 0.272 52 V C 1.404 177.624 176.094 0.210 0.000 1.028 52 V CA 0.274 62.751 62.300 0.293 0.000 0.810 52 V CB 1.117 33.267 31.823 0.546 0.000 1.043 52 V HN 0.590 nan 8.190 nan 0.000 0.453 53 K N 3.872 124.355 120.400 0.139 0.000 2.228 53 K HA 0.030 4.372 4.320 0.036 0.000 0.202 53 K C 0.717 177.379 176.600 0.103 0.000 1.051 53 K CA 0.441 56.788 56.287 0.098 0.000 0.960 53 K CB 0.267 32.808 32.500 0.068 0.000 0.743 53 K HN 0.696 nan 8.250 nan 0.000 0.458 54 E N 2.109 122.383 120.200 0.122 0.000 2.392 54 E HA 0.038 4.410 4.350 0.036 0.000 0.264 54 E C -0.615 176.061 176.600 0.126 0.000 1.024 54 E CA -0.371 56.097 56.400 0.114 0.000 0.903 54 E CB 1.128 30.897 29.700 0.116 0.000 0.963 54 E HN -0.047 nan 8.360 nan 0.000 0.432 55 V N 3.747 123.722 119.914 0.102 0.000 2.333 55 V HA 0.284 4.426 4.120 0.036 0.000 0.274 55 V C 0.381 176.531 176.094 0.092 0.000 1.028 55 V CA -0.494 61.865 62.300 0.100 0.000 0.851 55 V CB 0.570 32.448 31.823 0.092 0.000 1.000 55 V HN 0.622 nan 8.190 nan 0.000 0.456 56 V N 2.103 122.082 119.914 0.107 0.000 3.181 56 V HA 0.830 4.972 4.120 0.036 0.000 0.308 56 V C 0.095 176.247 176.094 0.097 0.000 1.214 56 V CA -0.693 61.672 62.300 0.107 0.000 1.053 56 V CB 1.981 33.895 31.823 0.151 0.000 1.069 56 V HN 0.780 nan 8.190 nan 0.000 0.441 57 S N 0.790 116.543 115.700 0.087 0.000 2.589 57 S HA 0.398 4.889 4.470 0.036 0.000 0.265 57 S C 1.404 176.072 174.600 0.114 0.000 1.342 57 S CA 0.271 58.517 58.200 0.077 0.000 1.005 57 S CB 0.776 64.013 63.200 0.062 0.000 0.909 57 S HN 1.987 nan 8.310 nan 0.000 0.555 58 G N 0.459 109.311 108.800 0.087 0.000 2.422 58 G HA2 -0.141 3.841 3.960 0.036 0.000 0.218 58 G HA3 -0.141 3.841 3.960 0.036 0.000 0.218 58 G C 1.173 176.153 174.900 0.132 0.000 1.146 58 G CA 0.815 45.980 45.100 0.108 0.000 0.769 58 G HN 0.645 nan 8.290 nan 0.000 0.547 59 L N 0.786 122.060 121.223 0.085 0.000 2.017 59 L HA -0.001 4.361 4.340 0.036 0.000 0.208 59 L C 2.199 179.108 176.870 0.065 0.000 1.073 59 L CA 2.030 56.903 54.840 0.055 0.000 0.745 59 L CB -0.353 41.729 42.059 0.039 0.000 0.894 59 L HN 0.075 nan 8.230 nan 0.000 0.432 60 D N -1.267 119.188 120.400 0.093 0.000 2.144 60 D HA -0.220 4.441 4.640 0.036 0.000 0.200 60 D C 1.983 178.363 176.300 0.134 0.000 0.978 60 D CA 1.209 55.266 54.000 0.095 0.000 0.833 60 D CB -0.311 40.547 40.800 0.096 0.000 0.961 60 D HN 0.361 nan 8.370 nan 0.000 0.470 61 F N 0.974 120.947 119.950 0.038 0.000 2.126 61 F HA -0.192 4.358 4.527 0.039 0.000 0.299 61 F C 1.967 177.817 175.800 0.084 0.000 1.096 61 F CA 1.249 59.289 58.000 0.066 0.000 1.255 61 F CB -0.048 38.968 39.000 0.027 0.000 0.997 61 F HN -0.158 nan 8.300 nan 0.000 0.479 62 M N -0.220 119.312 119.600 -0.113 0.000 2.506 62 M HA -0.046 4.456 4.480 0.036 0.000 0.260 62 M C 2.002 178.250 176.300 -0.086 0.000 1.104 62 M CA 0.755 55.830 55.300 -0.375 0.000 1.112 62 M CB -1.051 31.343 32.600 -0.343 0.000 1.401 62 M HN 0.276 nan 8.290 nan 0.000 0.473 63 Q N 1.737 121.532 119.800 -0.008 0.000 2.084 63 Q HA -0.082 4.280 4.340 0.036 0.000 0.202 63 Q C -0.991 175.045 176.000 0.060 0.000 0.978 63 Q CA 2.040 57.855 55.803 0.020 0.000 0.844 63 Q CB -1.408 27.338 28.738 0.013 0.000 0.898 63 Q HN 0.229 nan 8.270 nan 0.000 0.426 64 P HA -0.098 nan 4.420 nan 0.000 0.225 64 P C 0.221 177.577 177.300 0.092 0.000 1.148 64 P CA 0.996 64.126 63.100 0.049 0.000 0.779 64 P CB -0.338 31.354 31.700 -0.014 0.000 0.780 65 W N 0.172 121.391 121.300 -0.134 0.000 2.425 65 W HA -0.030 4.650 4.660 0.033 0.000 0.277 65 W C 2.394 178.924 176.519 0.018 0.000 1.231 65 W CA 0.629 57.927 57.345 -0.078 0.000 1.248 65 W CB -1.172 28.223 29.460 -0.109 0.000 1.117 65 W HN -0.004 nan 8.180 nan 0.000 0.568 66 Q N 0.341 120.284 119.800 0.237 0.000 1.993 66 Q HA -0.202 4.159 4.340 0.036 0.000 0.202 66 Q C 2.102 178.215 176.000 0.187 0.000 0.984 66 Q CA 1.595 57.510 55.803 0.187 0.000 0.837 66 Q CB -1.129 27.610 28.738 0.003 0.000 0.902 66 Q HN 0.339 nan 8.270 nan 0.000 0.423 67 E N 0.948 121.187 120.200 0.065 0.000 2.110 67 E HA -0.213 4.158 4.350 0.036 0.000 0.193 67 E C 1.913 178.520 176.600 0.011 0.000 0.988 67 E CA 1.209 57.621 56.400 0.019 0.000 0.804 67 E CB 0.078 29.760 29.700 -0.029 0.000 0.745 67 E HN 0.404 nan 8.360 nan 0.000 0.458 68 Q N -0.269 119.540 119.800 0.014 0.000 2.046 68 Q HA -0.111 4.251 4.340 0.036 0.000 0.200 68 Q C 2.299 178.301 176.000 0.003 0.000 0.975 68 Q CA 1.766 57.546 55.803 -0.040 0.000 0.836 68 Q CB -0.089 28.606 28.738 -0.071 0.000 0.896 68 Q HN 0.373 nan 8.270 nan 0.000 0.428 69 C N -0.059 119.294 119.300 0.088 0.000 2.456 69 C HA 0.025 4.506 4.460 0.036 0.000 0.279 69 C C 1.696 176.617 174.990 -0.115 0.000 1.427 69 C CA 0.001 59.044 59.018 0.042 0.000 1.778 69 C CB -0.980 26.798 27.740 0.064 0.000 1.842 69 C HN 0.443 nan 8.230 nan 0.000 0.531 70 F N 0.253 120.188 119.950 -0.026 0.000 2.693 70 F HA 0.204 4.751 4.527 0.033 0.000 0.303 70 F C 2.204 177.906 175.800 -0.162 0.000 1.097 70 F CA 0.049 58.014 58.000 -0.057 0.000 1.330 70 F CB -0.480 38.480 39.000 -0.068 0.000 1.067 70 F HN 0.055 nan 8.300 nan 0.000 0.565 71 R N -0.053 120.305 120.500 -0.237 0.000 2.193 71 R HA -0.097 4.265 4.340 0.036 0.000 0.229 71 R C 0.466 176.336 176.300 -0.717 0.000 1.110 71 R CA 1.340 57.075 56.100 -0.609 0.000 0.988 71 R CB -0.155 29.523 30.300 -1.037 0.000 0.871 71 R HN 0.261 nan 8.270 nan 0.000 0.458 72 F N -1.361 118.580 119.950 -0.015 0.000 2.735 72 F HA 0.379 4.911 4.527 0.009 0.000 0.304 72 F C 1.074 176.862 175.800 -0.020 0.000 1.119 72 F CA 0.168 58.150 58.000 -0.031 0.000 1.280 72 F CB 1.492 40.455 39.000 -0.063 0.000 0.994 72 F HN 0.103 nan 8.300 nan 0.000 0.520 73 G N 0.771 109.627 108.800 0.094 0.000 2.163 73 G HA2 -0.251 3.730 3.960 0.036 0.000 0.213 73 G HA3 -0.251 3.730 3.960 0.036 0.000 0.213 73 G C -0.092 174.853 174.900 0.076 0.000 0.991 73 G CA -0.492 44.657 45.100 0.083 0.000 0.653 73 G HN 0.237 nan 8.290 nan 0.000 0.518 74 L N 1.085 122.330 121.223 0.038 0.000 2.525 74 L HA 0.548 4.909 4.340 0.036 0.000 0.278 74 L C 0.557 177.509 176.870 0.137 0.000 1.218 74 L CA 0.531 55.343 54.840 -0.048 0.000 0.878 74 L CB 0.315 42.119 42.059 -0.425 0.000 1.127 74 L HN 0.239 nan 8.230 nan 0.000 0.492 75 K N 2.941 123.410 120.400 0.114 0.000 2.156 75 K HA 0.383 4.725 4.320 0.036 0.000 0.254 75 K C -1.258 175.487 176.600 0.242 0.000 0.950 75 K CA -0.779 55.610 56.287 0.171 0.000 0.849 75 K CB 1.228 33.759 32.500 0.051 0.000 1.100 75 K HN 0.592 nan 8.250 nan 0.000 0.434 76 H N 1.230 120.371 119.070 0.118 0.000 2.511 76 H HA 0.243 4.817 4.556 0.031 0.000 0.328 76 H C -1.369 173.876 175.328 -0.137 0.000 1.044 76 H CA -0.662 55.419 56.048 0.054 0.000 1.212 76 H CB 1.233 31.018 29.762 0.038 0.000 1.428 76 H HN 0.369 nan 8.280 nan 0.000 0.483 77 E N 4.182 123.977 120.200 -0.675 0.000 2.113 77 E HA 0.161 4.532 4.350 0.036 0.000 0.273 77 E C -0.727 175.519 176.600 -0.591 0.000 0.924 77 E CA -0.564 55.441 56.400 -0.659 0.000 0.764 77 E CB 0.654 29.660 29.700 -1.156 0.000 1.104 77 E HN 0.687 nan 8.360 nan 0.000 0.406 78 M N 4.631 124.034 119.600 -0.330 0.000 3.654 78 M HA 0.220 4.722 4.480 0.036 0.000 0.212 78 M C -0.809 175.459 176.300 -0.053 0.000 1.354 78 M CA 0.246 55.431 55.300 -0.191 0.000 1.564 78 M CB -0.079 32.487 32.600 -0.057 0.000 1.056 78 M HN 0.431 nan 8.290 nan 0.000 0.608 79 T N 0.613 115.155 114.554 -0.019 0.000 2.885 79 T HA 0.679 5.051 4.350 0.036 0.000 0.322 79 T C -1.389 173.375 174.700 0.107 0.000 1.387 79 T CA -0.656 61.489 62.100 0.075 0.000 1.041 79 T CB 1.300 70.258 68.868 0.150 0.000 1.287 79 T HN 0.416 nan 8.240 nan 0.000 0.491 80 A N 2.942 125.810 122.820 0.080 0.000 2.363 80 A HA 0.638 4.979 4.320 0.036 0.000 0.270 80 A C 0.136 177.749 177.584 0.049 0.000 1.121 80 A CA -0.372 51.700 52.037 0.059 0.000 0.800 80 A CB 0.242 19.262 19.000 0.034 0.000 1.052 80 A HN 0.803 nan 8.150 nan 0.000 0.493 81 V N 3.400 123.314 119.914 -0.001 0.000 2.488 81 V HA 0.058 4.200 4.120 0.036 0.000 0.277 81 V C 1.415 177.486 176.094 -0.039 0.000 1.046 81 V CA 0.306 62.561 62.300 -0.075 0.000 0.986 81 V CB 0.988 32.688 31.823 -0.205 0.000 0.989 81 V HN 1.167 nan 8.190 nan 0.000 0.475 82 Q N 4.734 124.520 119.800 -0.023 0.000 2.165 82 Q HA 0.127 4.489 4.340 0.036 0.000 0.197 82 Q C 1.007 176.995 176.000 -0.020 0.000 0.952 82 Q CA 0.750 56.546 55.803 -0.011 0.000 0.848 82 Q CB 0.493 29.234 28.738 0.004 0.000 0.931 82 Q HN 0.710 nan 8.270 nan 0.000 0.470 83 R N -0.403 120.081 120.500 -0.027 0.000 2.643 83 R HA 0.461 4.823 4.340 0.036 0.000 0.269 83 R C -2.052 174.232 176.300 -0.026 0.000 1.037 83 R CA -0.536 55.552 56.100 -0.020 0.000 0.894 83 R CB 2.257 32.555 30.300 -0.003 0.000 1.238 83 R HN 0.034 nan 8.270 nan 0.000 0.459 84 V N 2.552 122.458 119.914 -0.013 0.000 2.448 84 V HA 0.544 4.685 4.120 0.036 0.000 0.295 84 V C -0.492 175.645 176.094 0.073 0.000 1.025 84 V CA -0.506 61.807 62.300 0.022 0.000 0.859 84 V CB 1.765 33.580 31.823 -0.012 0.000 0.988 84 V HN 0.803 nan 8.190 nan 0.000 0.431 85 S N 3.409 119.175 115.700 0.110 0.000 2.599 85 S HA 0.600 5.092 4.470 0.036 0.000 0.294 85 S C -0.721 173.918 174.600 0.065 0.000 1.094 85 S CA -0.879 57.364 58.200 0.072 0.000 0.931 85 S CB 2.163 65.371 63.200 0.014 0.000 1.093 85 S HN 0.688 nan 8.310 nan 0.000 0.488 86 K N 1.464 121.814 120.400 -0.083 0.000 2.206 86 K HA 0.417 4.758 4.320 0.036 0.000 0.264 86 K C -1.245 175.152 176.600 -0.338 0.000 0.967 86 K CA -0.451 55.611 56.287 -0.375 0.000 0.844 86 K CB 0.599 32.831 32.500 -0.448 0.000 1.099 86 K HN 0.431 nan 8.250 nan 0.000 0.441 87 K N 4.352 124.447 120.400 -0.509 0.000 2.613 87 K HA 0.130 4.472 4.320 0.036 0.000 0.248 87 K C -0.807 175.439 176.600 -0.590 0.000 0.959 87 K CA -0.597 55.410 56.287 -0.468 0.000 0.855 87 K CB 1.329 33.563 32.500 -0.443 0.000 1.143 87 K HN 0.827 nan 8.250 nan 0.000 0.437 88 D N 0.689 120.911 120.400 -0.296 0.000 3.771 88 D HA -0.223 4.439 4.640 0.036 0.000 0.145 88 D C 0.283 176.467 176.300 -0.193 0.000 0.892 88 D CA 1.767 55.664 54.000 -0.172 0.000 1.080 88 D CB -0.642 40.130 40.800 -0.046 0.000 0.498 88 D HN 0.514 nan 8.370 nan 0.000 0.499 89 S N 1.363 117.021 115.700 -0.070 0.000 2.574 89 S HA 0.103 4.595 4.470 0.036 0.000 0.242 89 S C 0.388 175.015 174.600 0.044 0.000 0.982 89 S CA -0.184 58.014 58.200 -0.005 0.000 0.977 89 S CB -0.059 63.193 63.200 0.087 0.000 0.814 89 S HN 0.467 nan 8.310 nan 0.000 0.464 90 H N -1.271 117.704 119.070 -0.158 0.000 3.038 90 H HA 0.639 5.218 4.556 0.038 0.000 0.289 90 H C -1.711 173.369 175.328 -0.412 0.000 1.510 90 H CA -1.085 54.891 56.048 -0.120 0.000 1.227 90 H CB 0.388 30.183 29.762 0.055 0.000 1.880 90 H HN 0.054 nan 8.280 nan 0.000 0.594 91 F N -0.042 120.009 119.950 0.169 0.000 2.532 91 F HA 0.463 5.011 4.527 0.035 0.000 0.321 91 F C -0.236 175.669 175.800 0.174 0.000 1.089 91 F CA -1.004 57.040 58.000 0.074 0.000 0.926 91 F CB 2.477 41.517 39.000 0.067 0.000 1.168 91 F HN 0.207 nan 8.300 nan 0.000 0.459 92 V N 4.329 124.391 119.914 0.247 0.000 2.370 92 V HA 0.392 4.533 4.120 0.036 0.000 0.283 92 V C -0.399 175.786 176.094 0.152 0.000 1.023 92 V CA -0.586 61.834 62.300 0.201 0.000 0.857 92 V CB 1.353 33.247 31.823 0.118 0.000 0.985 92 V HN 0.464 nan 8.190 nan 0.000 0.443 93 I N 6.161 126.822 120.570 0.151 0.000 2.330 93 I HA 0.314 4.506 4.170 0.036 0.000 0.286 93 I C -0.333 175.847 176.117 0.105 0.000 1.025 93 I CA -0.259 61.064 61.300 0.039 0.000 1.197 93 I CB 1.333 39.241 38.000 -0.154 0.000 1.358 93 I HN 0.399 nan 8.210 nan 0.000 0.467 94 L N 7.106 128.358 121.223 0.048 0.000 2.278 94 L HA 0.687 5.049 4.340 0.036 0.000 0.287 94 L C 0.410 177.317 176.870 0.062 0.000 1.072 94 L CA 0.098 54.975 54.840 0.062 0.000 0.819 94 L CB 0.259 42.337 42.059 0.032 0.000 1.176 94 L HN 0.684 nan 8.230 nan 0.000 0.435 95 A N 4.075 126.983 122.820 0.147 0.000 2.279 95 A HA 0.388 4.730 4.320 0.036 0.000 0.303 95 A C 0.940 178.587 177.584 0.104 0.000 1.108 95 A CA -0.404 51.728 52.037 0.159 0.000 0.830 95 A CB 0.332 19.554 19.000 0.369 0.000 1.106 95 A HN 0.850 nan 8.150 nan 0.000 0.493 96 E N 0.300 120.550 120.200 0.083 0.000 2.265 96 E HA -0.180 4.192 4.350 0.036 0.000 0.196 96 E C 0.441 177.076 176.600 0.059 0.000 0.996 96 E CA 1.188 57.622 56.400 0.056 0.000 0.832 96 E CB 0.051 29.776 29.700 0.042 0.000 0.756 96 E HN 0.821 nan 8.360 nan 0.000 0.491 97 D N -0.595 119.856 120.400 0.086 0.000 2.349 97 D HA -0.030 4.632 4.640 0.036 0.000 0.224 97 D C 1.288 177.622 176.300 0.057 0.000 1.029 97 D CA 0.843 54.887 54.000 0.073 0.000 0.879 97 D CB 0.260 41.118 40.800 0.095 0.000 0.906 97 D HN 0.213 nan 8.370 nan 0.000 0.528 98 G N 0.281 109.114 108.800 0.055 0.000 2.195 98 G HA2 -0.284 3.698 3.960 0.036 0.000 0.246 98 G HA3 -0.284 3.698 3.960 0.036 0.000 0.246 98 G C 0.279 175.180 174.900 0.001 0.000 0.984 98 G CA 0.125 45.240 45.100 0.026 0.000 0.633 98 G HN 0.444 nan 8.290 nan 0.000 0.525 99 K N 1.301 121.703 120.400 0.003 0.000 2.258 99 K HA 0.483 4.825 4.320 0.036 0.000 0.264 99 K C 0.600 177.105 176.600 -0.157 0.000 1.007 99 K CA 0.707 56.908 56.287 -0.143 0.000 0.941 99 K CB 0.777 33.116 32.500 -0.268 0.000 0.966 99 K HN 0.410 nan 8.250 nan 0.000 0.480 100 T N -0.440 113.942 114.554 -0.288 0.000 2.829 100 T HA 0.607 4.979 4.350 0.036 0.000 0.280 100 T C -0.654 173.835 174.700 -0.353 0.000 0.999 100 T CA -0.785 61.221 62.100 -0.157 0.000 0.983 100 T CB 0.364 69.205 68.868 -0.045 0.000 0.968 100 T HN 0.263 nan 8.240 nan 0.000 0.446 101 F N 0.674 120.683 119.950 0.098 0.000 2.532 101 F HA 0.559 5.107 4.527 0.034 0.000 0.321 101 F C 0.531 176.414 175.800 0.138 0.000 1.089 101 F CA -1.018 57.068 58.000 0.143 0.000 0.926 101 F CB 2.148 41.300 39.000 0.255 0.000 1.168 101 F HN 0.606 nan 8.300 nan 0.000 0.459 102 E N 1.371 121.752 120.200 0.301 0.000 2.204 102 E HA 0.782 5.154 4.350 0.036 0.000 0.276 102 E C -1.038 175.733 176.600 0.285 0.000 0.974 102 E CA -0.906 55.651 56.400 0.262 0.000 0.815 102 E CB 1.976 31.736 29.700 0.099 0.000 1.119 102 E HN 0.660 nan 8.360 nan 0.000 0.393 103 A N 2.269 125.293 122.820 0.340 0.000 2.486 103 A HA 0.312 4.653 4.320 0.036 0.000 0.300 103 A C 0.093 177.928 177.584 0.419 0.000 1.048 103 A CA -0.693 51.538 52.037 0.322 0.000 0.696 103 A CB 1.296 20.462 19.000 0.275 0.000 1.278 103 A HN 0.644 nan 8.150 nan 0.000 0.405 104 K N 0.399 121.009 120.400 0.349 0.000 2.217 104 K HA 0.019 4.361 4.320 0.036 0.000 0.202 104 K C 0.642 177.577 176.600 0.558 0.000 1.051 104 K CA 1.595 58.133 56.287 0.419 0.000 0.952 104 K CB -0.028 32.657 32.500 0.309 0.000 0.736 104 K HN 0.830 nan 8.250 nan 0.000 0.453 105 S N -0.880 115.053 115.700 0.389 0.000 2.607 105 S HA 0.588 5.080 4.470 0.036 0.000 0.273 105 S C -0.908 173.654 174.600 -0.063 0.000 1.148 105 S CA -1.058 57.268 58.200 0.210 0.000 0.833 105 S CB 2.281 65.664 63.200 0.305 0.000 1.130 105 S HN -0.172 nan 8.310 nan 0.000 0.470 106 V N 1.550 121.276 119.914 -0.314 0.000 2.808 106 V HA 0.532 4.674 4.120 0.036 0.000 0.308 106 V C -1.073 174.964 176.094 -0.095 0.000 1.099 106 V CA -0.628 61.487 62.300 -0.308 0.000 0.920 106 V CB 1.777 33.192 31.823 -0.679 0.000 1.014 106 V HN 0.936 nan 8.190 nan 0.000 0.425 107 I N 5.169 125.734 120.570 -0.009 0.000 2.355 107 I HA 0.410 4.602 4.170 0.036 0.000 0.288 107 I C -0.568 175.555 176.117 0.011 0.000 0.999 107 I CA -0.571 60.759 61.300 0.050 0.000 1.163 107 I CB 1.551 39.586 38.000 0.059 0.000 1.316 107 I HN 0.353 nan 8.210 nan 0.000 0.454 108 I N 5.945 126.515 120.570 -0.001 0.000 2.363 108 I HA 0.220 4.412 4.170 0.036 0.000 0.292 108 I C 0.879 177.014 176.117 0.031 0.000 1.075 108 I CA 0.232 61.531 61.300 -0.003 0.000 1.333 108 I CB 0.754 38.742 38.000 -0.020 0.000 1.415 108 I HN 0.667 nan 8.210 nan 0.000 0.502 109 A N 4.221 127.065 122.820 0.039 0.000 2.959 109 A HA 0.291 4.632 4.320 0.036 0.000 0.280 109 A C 1.049 178.666 177.584 0.054 0.000 0.953 109 A CA -0.237 51.834 52.037 0.056 0.000 1.047 109 A CB -0.310 18.731 19.000 0.069 0.000 1.147 109 A HN 0.705 nan 8.150 nan 0.000 0.489 110 T N -3.489 111.089 114.554 0.041 0.000 3.100 110 T HA 0.433 4.805 4.350 0.036 0.000 0.253 110 T C 1.396 176.117 174.700 0.036 0.000 1.118 110 T CA 1.030 63.150 62.100 0.032 0.000 1.058 110 T CB -0.161 68.715 68.868 0.014 0.000 0.953 110 T HN 1.918 nan 8.240 nan 0.000 0.515 111 G N 0.643 109.476 108.800 0.056 0.000 2.564 111 G HA2 0.241 4.223 3.960 0.036 0.000 0.273 111 G HA3 0.241 4.223 3.960 0.036 0.000 0.273 111 G C 0.098 175.039 174.900 0.068 0.000 1.242 111 G CA -0.245 44.902 45.100 0.079 0.000 0.951 111 G HN 1.441 nan 8.290 nan 0.000 0.564 112 G N -2.527 106.309 108.800 0.060 0.000 2.663 112 G HA2 0.763 4.744 3.960 0.036 0.000 0.299 112 G HA3 0.763 4.744 3.960 0.036 0.000 0.299 112 G C -1.049 173.705 174.900 -0.244 0.000 1.372 112 G CA 0.810 45.830 45.100 -0.134 0.000 0.781 112 G HN 1.710 nan 8.290 nan 0.000 0.491 113 S N 1.481 116.819 115.700 -0.603 0.000 2.776 113 S HA 0.574 5.066 4.470 0.036 0.000 0.284 113 S C -2.997 171.358 174.600 -0.409 0.000 1.160 113 S CA -0.739 57.260 58.200 -0.336 0.000 1.051 113 S CB 2.331 65.393 63.200 -0.231 0.000 1.037 113 S HN 0.463 nan 8.310 nan 0.000 0.485 114 P HA 0.114 nan 4.420 nan 0.000 0.266 114 P C -0.469 176.880 177.300 0.081 0.000 1.195 114 P CA -0.156 63.064 63.100 0.199 0.000 0.768 114 P CB 0.373 32.313 31.700 0.400 0.000 0.838 115 K N 3.294 123.749 120.400 0.091 0.000 2.350 115 K HA 0.186 4.528 4.320 0.036 0.000 0.279 115 K C 0.660 177.306 176.600 0.077 0.000 1.027 115 K CA -0.021 56.294 56.287 0.047 0.000 0.969 115 K CB 0.595 33.129 32.500 0.055 0.000 0.954 115 K HN 0.380 nan 8.250 nan 0.000 0.474 116 R N 0.263 120.773 120.500 0.016 0.000 2.643 116 R HA 0.142 4.503 4.340 0.036 0.000 0.272 116 R C 1.279 177.606 176.300 0.044 0.000 0.995 116 R CA -0.371 55.747 56.100 0.031 0.000 1.032 116 R CB 1.314 31.552 30.300 -0.103 0.000 1.126 116 R HN 0.764 nan 8.270 nan 0.000 0.505 117 T N -2.667 111.934 114.554 0.078 0.000 3.040 117 T HA 0.108 4.480 4.350 0.036 0.000 0.252 117 T C 1.393 176.130 174.700 0.062 0.000 1.064 117 T CA 0.557 62.705 62.100 0.080 0.000 1.110 117 T CB 0.229 69.168 68.868 0.118 0.000 0.921 117 T HN 0.849 nan 8.240 nan 0.000 0.480 118 G N 1.751 110.582 108.800 0.052 0.000 2.155 118 G HA2 -0.245 3.737 3.960 0.036 0.000 0.257 118 G HA3 -0.245 3.737 3.960 0.036 0.000 0.257 118 G C 0.128 175.064 174.900 0.060 0.000 0.983 118 G CA 0.256 45.378 45.100 0.037 0.000 0.676 118 G HN 0.703 nan 8.290 nan 0.000 0.528 119 I N 0.654 121.281 120.570 0.096 0.000 2.815 119 I HA 0.055 4.247 4.170 0.036 0.000 0.291 119 I C 1.295 177.473 176.117 0.102 0.000 1.209 119 I CA 0.140 61.503 61.300 0.105 0.000 1.431 119 I CB 0.593 38.685 38.000 0.154 0.000 1.351 119 I HN 0.145 nan 8.210 nan 0.000 0.585 120 K N 4.851 125.297 120.400 0.077 0.000 2.491 120 K HA 0.047 4.388 4.320 0.036 0.000 0.279 120 K C 0.992 177.661 176.600 0.114 0.000 1.026 120 K CA 1.090 57.420 56.287 0.073 0.000 1.070 120 K CB 0.043 32.575 32.500 0.053 0.000 0.887 120 K HN 0.934 nan 8.250 nan 0.000 0.481 121 G N 3.063 111.936 108.800 0.122 0.000 2.234 121 G HA2 -0.306 3.676 3.960 0.036 0.000 0.235 121 G HA3 -0.306 3.676 3.960 0.036 0.000 0.235 121 G C 0.793 175.846 174.900 0.255 0.000 0.997 121 G CA 0.403 45.632 45.100 0.213 0.000 0.623 121 G HN 0.771 nan 8.290 nan 0.000 0.514 122 E N 0.878 121.208 120.200 0.216 0.000 2.031 122 E HA -0.073 4.299 4.350 0.036 0.000 0.193 122 E C 2.509 179.266 176.600 0.261 0.000 0.994 122 E CA 1.638 58.204 56.400 0.276 0.000 0.800 122 E CB -0.230 29.618 29.700 0.247 0.000 0.752 122 E HN 0.464 nan 8.360 nan 0.000 0.447 123 S N 0.840 116.610 115.700 0.117 0.000 2.370 123 S HA -0.181 4.310 4.470 0.036 0.000 0.226 123 S C 1.758 176.376 174.600 0.030 0.000 1.033 123 S CA 1.622 59.846 58.200 0.040 0.000 1.011 123 S CB -0.266 62.912 63.200 -0.035 0.000 0.852 123 S HN 0.307 nan 8.310 nan 0.000 0.457 124 E N 0.159 120.319 120.200 -0.066 0.000 2.106 124 E HA -0.059 4.313 4.350 0.036 0.000 0.192 124 E C 0.922 177.300 176.600 -0.370 0.000 0.984 124 E CA 1.025 57.255 56.400 -0.284 0.000 0.806 124 E CB -0.187 29.206 29.700 -0.513 0.000 0.750 124 E HN 0.680 nan 8.360 nan 0.000 0.458 125 Y N -1.143 119.227 120.300 0.117 0.000 2.524 125 Y HA 0.108 4.680 4.550 0.036 0.000 0.266 125 Y C 0.232 176.197 175.900 0.108 0.000 1.180 125 Y CA -0.924 57.230 58.100 0.091 0.000 1.244 125 Y CB 0.338 38.834 38.460 0.061 0.000 1.125 125 Y HN 0.080 nan 8.280 nan 0.000 0.524 126 W N 2.062 123.401 121.300 0.065 0.000 2.397 126 W HA 0.229 4.910 4.660 0.036 0.000 0.327 126 W C 0.874 177.409 176.519 0.027 0.000 1.421 126 W CA 1.766 59.127 57.345 0.027 0.000 1.288 126 W CB 0.396 29.854 29.460 -0.003 0.000 1.312 126 W HN 0.503 nan 8.180 nan 0.000 0.559 127 G N 4.391 113.018 108.800 -0.289 0.000 2.184 127 G HA2 -0.345 3.637 3.960 0.036 0.000 0.264 127 G HA3 -0.345 3.637 3.960 0.036 0.000 0.264 127 G C 0.465 175.347 174.900 -0.030 0.000 0.975 127 G CA 0.578 45.595 45.100 -0.138 0.000 0.642 127 G HN 0.539 nan 8.290 nan 0.000 0.536 128 K N -0.529 119.884 120.400 0.021 0.000 3.202 128 K HA 0.535 4.876 4.320 0.036 0.000 0.206 128 K C 1.255 177.894 176.600 0.066 0.000 1.142 128 K CA 0.095 56.424 56.287 0.070 0.000 0.979 128 K CB 0.872 33.471 32.500 0.166 0.000 0.863 128 K HN 1.112 nan 8.250 nan 0.000 0.479 129 G N -0.138 108.661 108.800 -0.003 0.000 2.316 129 G HA2 -0.209 3.773 3.960 0.036 0.000 0.203 129 G HA3 -0.209 3.773 3.960 0.036 0.000 0.203 129 G C -0.064 174.722 174.900 -0.189 0.000 0.999 129 G CA -0.539 44.538 45.100 -0.038 0.000 0.649 129 G HN 0.134 nan 8.290 nan 0.000 0.489 130 V N 1.765 121.566 119.914 -0.189 0.000 2.383 130 V HA 0.754 4.896 4.120 0.036 0.000 0.275 130 V C 0.293 175.991 176.094 -0.661 0.000 1.036 130 V CA 0.329 62.413 62.300 -0.360 0.000 0.889 130 V CB 1.358 33.085 31.823 -0.160 0.000 0.985 130 V HN 0.566 nan 8.190 nan 0.000 0.459 131 S N 2.694 117.904 115.700 -0.816 0.000 2.569 131 S HA 0.579 5.071 4.470 0.036 0.000 0.280 131 S C 0.479 174.685 174.600 -0.656 0.000 1.111 131 S CA 0.109 57.871 58.200 -0.731 0.000 0.887 131 S CB 2.152 65.001 63.200 -0.585 0.000 1.095 131 S HN 0.912 nan 8.310 nan 0.000 0.476 132 T N -0.670 113.618 114.554 -0.443 0.000 3.129 132 T HA 0.312 4.684 4.350 0.036 0.000 0.267 132 T C 0.161 174.944 174.700 0.137 0.000 1.018 132 T CA -0.316 61.622 62.100 -0.270 0.000 0.903 132 T CB -0.594 68.234 68.868 -0.067 0.000 1.067 132 T HN 0.469 nan 8.240 nan 0.000 0.549 133 C N 1.595 121.024 119.300 0.216 0.000 2.478 133 C HA 0.820 5.301 4.460 0.036 0.000 0.334 133 C C 1.605 176.835 174.990 0.400 0.000 1.106 133 C CA -0.201 58.990 59.018 0.289 0.000 1.363 133 C CB -0.209 27.623 27.740 0.153 0.000 1.941 133 C HN 0.608 nan 8.230 nan 0.000 0.436 134 A N 3.455 126.471 122.820 0.327 0.000 1.929 134 A HA -0.032 4.309 4.320 0.036 0.000 0.216 134 A C 2.174 179.868 177.584 0.182 0.000 1.176 134 A CA 2.271 54.407 52.037 0.164 0.000 0.628 134 A CB -0.738 18.254 19.000 -0.013 0.000 0.816 134 A HN 1.160 nan 8.150 nan 0.000 0.444 135 T N -2.598 111.959 114.554 0.005 0.000 2.821 135 T HA -0.191 4.180 4.350 0.036 0.000 0.267 135 T C 1.867 176.605 174.700 0.065 0.000 1.046 135 T CA 1.579 63.679 62.100 -0.000 0.000 1.139 135 T CB -1.181 67.618 68.868 -0.117 0.000 0.871 135 T HN 0.416 nan 8.240 nan 0.000 0.454 136 C N 1.894 121.249 119.300 0.091 0.000 2.453 136 C HA 0.028 4.510 4.460 0.036 0.000 0.277 136 C C 2.229 177.263 174.990 0.072 0.000 1.262 136 C CA 0.676 59.742 59.018 0.080 0.000 1.718 136 C CB -0.765 27.039 27.740 0.107 0.000 2.031 136 C HN 0.594 nan 8.230 nan 0.000 0.480 137 D N -0.568 119.967 120.400 0.226 0.000 2.474 137 D HA 0.125 4.787 4.640 0.036 0.000 0.213 137 D C 2.007 178.548 176.300 0.402 0.000 1.120 137 D CA 0.672 54.858 54.000 0.311 0.000 0.836 137 D CB -0.394 40.711 40.800 0.509 0.000 1.019 137 D HN 0.483 nan 8.370 nan 0.000 0.507 138 G N 0.847 109.875 108.800 0.380 0.000 2.440 138 G HA2 -0.299 3.683 3.960 0.036 0.000 0.218 138 G HA3 -0.299 3.683 3.960 0.036 0.000 0.218 138 G C 1.382 176.382 174.900 0.167 0.000 1.154 138 G CA 0.262 45.568 45.100 0.344 0.000 0.767 138 G HN 0.253 nan 8.290 nan 0.000 0.552 139 F N 1.022 120.875 119.950 -0.163 0.000 2.202 139 F HA -0.005 4.544 4.527 0.037 0.000 0.301 139 F C 2.202 177.864 175.800 -0.229 0.000 1.082 139 F CA 1.152 59.016 58.000 -0.226 0.000 1.313 139 F CB -0.188 38.631 39.000 -0.301 0.000 1.024 139 F HN 0.183 nan 8.300 nan 0.000 0.495 140 F N -1.498 118.399 119.950 -0.089 0.000 2.269 140 F HA -0.232 4.317 4.527 0.036 0.000 0.301 140 F C 1.255 176.696 175.800 -0.599 0.000 1.082 140 F CA 0.808 58.552 58.000 -0.427 0.000 1.360 140 F CB -0.655 37.934 39.000 -0.684 0.000 1.041 140 F HN -0.036 nan 8.300 nan 0.000 0.512 141 Y N -0.055 120.333 120.300 0.146 0.000 2.571 141 Y HA 0.172 4.744 4.550 0.036 0.000 0.275 141 Y C 0.756 176.633 175.900 -0.038 0.000 1.179 141 Y CA -0.756 57.396 58.100 0.086 0.000 1.242 141 Y CB -0.392 38.177 38.460 0.182 0.000 1.126 141 Y HN -0.205 nan 8.280 nan 0.000 0.524 142 K N 1.842 122.170 120.400 -0.119 0.000 2.504 142 K HA -0.157 4.185 4.320 0.036 0.000 0.278 142 K C 0.281 176.816 176.600 -0.108 0.000 1.025 142 K CA 1.007 57.172 56.287 -0.202 0.000 1.093 142 K CB -0.152 32.060 32.500 -0.479 0.000 0.873 142 K HN 0.635 nan 8.250 nan 0.000 0.483 143 N N 1.262 119.918 118.700 -0.073 0.000 2.863 143 N HA -0.240 4.522 4.740 0.036 0.000 0.245 143 N C -0.929 174.581 175.510 -0.000 0.000 1.001 143 N CA 1.109 54.133 53.050 -0.043 0.000 0.901 143 N CB -0.565 37.889 38.487 -0.054 0.000 1.124 143 N HN 0.575 nan 8.380 nan 0.000 0.582 144 K N 0.718 121.144 120.400 0.044 0.000 2.393 144 K HA 0.450 4.791 4.320 0.036 0.000 0.241 144 K C -0.285 176.366 176.600 0.085 0.000 1.055 144 K CA -0.642 55.698 56.287 0.089 0.000 0.951 144 K CB 1.038 33.644 32.500 0.177 0.000 1.285 144 K HN 0.045 nan 8.250 nan 0.000 0.500 145 E N 1.199 121.459 120.200 0.099 0.000 2.191 145 E HA 0.354 4.726 4.350 0.036 0.000 0.274 145 E C -0.909 175.757 176.600 0.110 0.000 0.948 145 E CA -0.797 55.664 56.400 0.101 0.000 0.802 145 E CB 1.966 31.766 29.700 0.168 0.000 1.137 145 E HN 0.343 nan 8.360 nan 0.000 0.397 146 V N -1.602 118.383 119.914 0.118 0.000 3.160 146 V HA 0.942 5.084 4.120 0.036 0.000 0.310 146 V C -0.979 175.262 176.094 0.245 0.000 1.181 146 V CA -0.977 61.401 62.300 0.129 0.000 1.047 146 V CB 1.711 33.617 31.823 0.137 0.000 1.068 146 V HN 0.725 nan 8.190 nan 0.000 0.441 147 A N 1.223 124.211 122.820 0.281 0.000 2.350 147 A HA 0.927 5.269 4.320 0.036 0.000 0.324 147 A C -0.881 176.975 177.584 0.453 0.000 1.118 147 A CA -0.731 51.514 52.037 0.346 0.000 0.783 147 A CB 1.846 20.983 19.000 0.228 0.000 1.236 147 A HN 1.439 nan 8.150 nan 0.000 0.457 148 V N 2.270 122.397 119.914 0.355 0.000 2.604 148 V HA 0.491 4.632 4.120 0.036 0.000 0.305 148 V C -0.929 175.344 176.094 0.298 0.000 1.043 148 V CA -0.515 61.969 62.300 0.308 0.000 0.888 148 V CB 1.557 33.529 31.823 0.248 0.000 0.995 148 V HN 0.822 nan 8.190 nan 0.000 0.429 149 L N 4.282 125.627 121.223 0.205 0.000 2.313 149 L HA 1.010 5.372 4.340 0.036 0.000 0.283 149 L C 0.186 177.177 176.870 0.201 0.000 1.013 149 L CA 0.896 55.870 54.840 0.224 0.000 0.816 149 L CB 1.129 43.301 42.059 0.187 0.000 1.236 149 L HN 0.995 nan 8.230 nan 0.000 0.419 150 G N 2.636 111.571 108.800 0.226 0.000 2.340 150 G HA2 0.353 4.335 3.960 0.036 0.000 0.527 150 G HA3 0.353 4.335 3.960 0.036 0.000 0.527 150 G C -0.274 174.599 174.900 -0.045 0.000 1.381 150 G CA -0.340 44.857 45.100 0.160 0.000 1.001 150 G HN 0.984 nan 8.290 nan 0.000 0.626 151 G N -0.846 107.747 108.800 -0.345 0.000 3.979 151 G HA2 0.678 4.660 3.960 0.036 0.000 0.287 151 G HA3 0.678 4.660 3.960 0.036 0.000 0.287 151 G C 0.611 175.457 174.900 -0.091 0.000 1.011 151 G CA 1.187 45.892 45.100 -0.659 0.000 0.818 151 G HN 1.411 nan 8.290 nan 0.000 0.470 152 G N -0.458 108.342 108.800 0.001 0.000 2.557 152 G HA2 0.384 4.366 3.960 0.036 0.000 0.302 152 G HA3 0.384 4.366 3.960 0.036 0.000 0.302 152 G C 0.408 175.331 174.900 0.038 0.000 1.311 152 G CA -0.207 44.918 45.100 0.043 0.000 1.030 152 G HN -0.061 nan 8.290 nan 0.000 0.509 153 D N -0.431 119.978 120.400 0.016 0.000 2.133 153 D HA -0.136 4.526 4.640 0.036 0.000 0.195 153 D C 2.588 178.841 176.300 -0.080 0.000 0.997 153 D CA 1.904 55.893 54.000 -0.019 0.000 0.840 153 D CB -0.196 40.594 40.800 -0.016 0.000 0.947 153 D HN 0.333 nan 8.370 nan 0.000 0.452 154 T N 1.150 115.641 114.554 -0.105 0.000 2.652 154 T HA -0.142 4.230 4.350 0.036 0.000 0.267 154 T C 2.103 176.602 174.700 -0.334 0.000 1.039 154 T CA 1.704 63.661 62.100 -0.238 0.000 1.153 154 T CB -0.354 68.394 68.868 -0.200 0.000 0.863 154 T HN 0.209 nan 8.240 nan 0.000 0.428 155 A N 0.935 123.686 122.820 -0.116 0.000 1.908 155 A HA -0.074 4.267 4.320 0.036 0.000 0.218 155 A C 2.602 180.145 177.584 -0.069 0.000 1.181 155 A CA 1.677 53.715 52.037 0.001 0.000 0.627 155 A CB -0.999 18.095 19.000 0.156 0.000 0.818 155 A HN 0.374 nan 8.150 nan 0.000 0.445 156 V N -0.127 119.751 119.914 -0.060 0.000 2.379 156 V HA -0.212 3.930 4.120 0.036 0.000 0.245 156 V C 2.325 178.363 176.094 -0.093 0.000 1.044 156 V CA 1.986 64.237 62.300 -0.082 0.000 1.036 156 V CB -0.953 30.826 31.823 -0.073 0.000 0.664 156 V HN 0.608 nan 8.190 nan 0.000 0.453 157 E N 0.073 120.206 120.200 -0.111 0.000 2.085 157 E HA -0.231 4.141 4.350 0.036 0.000 0.194 157 E C 2.273 178.791 176.600 -0.136 0.000 0.994 157 E CA 1.386 57.720 56.400 -0.110 0.000 0.801 157 E CB -0.123 29.497 29.700 -0.134 0.000 0.743 157 E HN 0.553 nan 8.360 nan 0.000 0.453 158 E N 0.299 120.339 120.200 -0.266 0.000 2.208 158 E HA -0.099 4.273 4.350 0.036 0.000 0.193 158 E C 1.953 178.499 176.600 -0.090 0.000 0.988 158 E CA 0.802 57.044 56.400 -0.263 0.000 0.828 158 E CB -0.205 29.072 29.700 -0.704 0.000 0.763 158 E HN 0.245 nan 8.360 nan 0.000 0.478 159 A N 1.220 123.988 122.820 -0.086 0.000 1.902 159 A HA -0.143 4.199 4.320 0.036 0.000 0.217 159 A C 2.331 179.873 177.584 -0.070 0.000 1.181 159 A CA 1.092 53.087 52.037 -0.070 0.000 0.623 159 A CB -0.633 18.305 19.000 -0.104 0.000 0.818 159 A HN 0.178 nan 8.150 nan 0.000 0.443 160 I N -1.931 118.610 120.570 -0.048 0.000 2.226 160 I HA -0.256 3.936 4.170 0.036 0.000 0.245 160 I C 2.459 178.560 176.117 -0.026 0.000 1.100 160 I CA 1.711 62.993 61.300 -0.030 0.000 1.374 160 I CB -0.379 37.619 38.000 -0.003 0.000 1.057 160 I HN 0.570 nan 8.210 nan 0.000 0.413 161 Y N 1.624 121.851 120.300 -0.121 0.000 2.145 161 Y HA -0.234 4.338 4.550 0.037 0.000 0.286 161 Y C 2.232 178.059 175.900 -0.121 0.000 1.145 161 Y CA 1.668 59.696 58.100 -0.120 0.000 1.148 161 Y CB -0.388 37.987 38.460 -0.143 0.000 0.981 161 Y HN 0.003 nan 8.280 nan 0.000 0.507 162 L N 0.017 121.098 121.223 -0.238 0.000 2.201 162 L HA -0.155 4.207 4.340 0.036 0.000 0.212 162 L C 2.671 179.387 176.870 -0.256 0.000 1.105 162 L CA 0.959 55.604 54.840 -0.324 0.000 0.775 162 L CB -0.801 41.120 42.059 -0.231 0.000 0.913 162 L HN 0.374 nan 8.230 nan 0.000 0.440 163 A N -0.190 122.516 122.820 -0.189 0.000 2.121 163 A HA -0.171 4.171 4.320 0.036 0.000 0.218 163 A C 1.879 179.368 177.584 -0.158 0.000 1.154 163 A CA 1.458 53.406 52.037 -0.149 0.000 0.679 163 A CB -0.666 18.268 19.000 -0.111 0.000 0.795 163 A HN 0.545 nan 8.150 nan 0.000 0.458 164 N N -0.740 117.832 118.700 -0.213 0.000 2.463 164 N HA 0.078 4.840 4.740 0.036 0.000 0.181 164 N C 0.962 176.345 175.510 -0.213 0.000 1.078 164 N CA 0.343 53.274 53.050 -0.199 0.000 0.902 164 N CB 0.157 38.521 38.487 -0.204 0.000 0.970 164 N HN 0.352 nan 8.380 nan 0.000 0.451 165 I N 0.000 120.414 120.570 -0.261 0.000 3.194 165 I HA 0.072 4.264 4.170 0.036 0.000 0.271 165 I C 0.873 176.904 176.117 -0.143 0.000 1.150 165 I CA 0.415 61.587 61.300 -0.215 0.000 1.440 165 I CB -0.552 37.285 38.000 -0.271 0.000 1.276 165 I HN 0.023 nan 8.210 nan 0.000 0.457 166 C N 1.375 120.602 119.300 -0.122 0.000 2.403 166 C HA 0.175 4.657 4.460 0.036 0.000 0.361 166 C C 2.297 177.247 174.990 -0.068 0.000 1.274 166 C CA -0.525 58.458 59.018 -0.058 0.000 2.433 166 C CB 1.735 29.462 27.740 -0.021 0.000 2.323 166 C HN 0.401 nan 8.230 nan 0.000 0.614 167 K N 0.378 120.753 120.400 -0.043 0.000 2.103 167 K HA -0.013 4.328 4.320 0.036 0.000 0.204 167 K C 0.494 177.047 176.600 -0.078 0.000 1.052 167 K CA 1.458 57.715 56.287 -0.050 0.000 0.945 167 K CB 0.064 32.550 32.500 -0.024 0.000 0.722 167 K HN 0.652 nan 8.250 nan 0.000 0.443 168 K N -0.111 120.231 120.400 -0.097 0.000 2.562 168 K HA 0.265 4.607 4.320 0.036 0.000 0.267 168 K C -1.977 174.497 176.600 -0.210 0.000 0.938 168 K CA -0.776 55.396 56.287 -0.192 0.000 0.840 168 K CB 2.439 34.777 32.500 -0.270 0.000 1.390 168 K HN -0.146 nan 8.250 nan 0.000 0.428 169 V N 3.938 123.690 119.914 -0.271 0.000 2.444 169 V HA 0.380 4.522 4.120 0.036 0.000 0.294 169 V C -1.302 174.607 176.094 -0.308 0.000 1.022 169 V CA -0.757 61.426 62.300 -0.195 0.000 0.850 169 V CB 1.204 32.956 31.823 -0.118 0.000 0.992 169 V HN 0.633 nan 8.190 nan 0.000 0.426 170 Y N 4.884 125.174 120.300 -0.017 0.000 2.383 170 Y HA 0.501 5.072 4.550 0.036 0.000 0.344 170 Y C 0.011 175.887 175.900 -0.040 0.000 0.986 170 Y CA -0.496 57.580 58.100 -0.039 0.000 1.175 170 Y CB 1.378 39.809 38.460 -0.048 0.000 1.152 170 Y HN 0.504 nan 8.280 nan 0.000 0.511 171 L N 6.359 127.574 121.223 -0.013 0.000 2.264 171 L HA 0.502 4.864 4.340 0.036 0.000 0.287 171 L C -0.914 175.974 176.870 0.030 0.000 1.039 171 L CA -0.464 54.324 54.840 -0.087 0.000 0.829 171 L CB -0.132 41.635 42.059 -0.487 0.000 1.211 171 L HN 0.481 nan 8.230 nan 0.000 0.427 172 I N 5.217 125.875 120.570 0.146 0.000 2.321 172 I HA 0.351 4.542 4.170 0.036 0.000 0.291 172 I C -0.739 175.553 176.117 0.291 0.000 0.998 172 I CA -0.484 60.925 61.300 0.182 0.000 1.227 172 I CB 0.986 39.087 38.000 0.167 0.000 1.368 172 I HN 0.630 nan 8.210 nan 0.000 0.466 173 H N 5.326 124.486 119.070 0.151 0.000 2.974 173 H HA 0.364 4.941 4.556 0.036 0.000 0.366 173 H C 0.166 175.523 175.328 0.049 0.000 1.155 173 H CA -1.245 54.833 56.048 0.050 0.000 1.186 173 H CB 1.543 31.214 29.762 -0.151 0.000 1.799 173 H HN 0.560 nan 8.280 nan 0.000 0.541 174 R N 2.478 122.680 120.500 -0.497 0.000 2.323 174 R HA 0.251 4.613 4.340 0.036 0.000 0.198 174 R C -0.326 175.723 176.300 -0.418 0.000 0.988 174 R CA 0.349 56.249 56.100 -0.333 0.000 1.041 174 R CB 0.382 30.564 30.300 -0.198 0.000 0.926 174 R HN 0.309 nan 8.270 nan 0.000 0.476 175 R N -0.106 119.952 120.500 -0.737 0.000 2.837 175 R HA 0.202 4.564 4.340 0.036 0.000 0.271 175 R C -0.536 175.649 176.300 -0.192 0.000 0.993 175 R CA -0.940 54.939 56.100 -0.369 0.000 0.931 175 R CB 1.339 31.457 30.300 -0.304 0.000 1.206 175 R HN -0.117 nan 8.270 nan 0.000 0.474 176 D N 0.590 120.982 120.400 -0.013 0.000 2.219 176 D HA -0.031 4.630 4.640 0.036 0.000 0.205 176 D C 0.779 177.209 176.300 0.216 0.000 0.970 176 D CA 1.143 55.223 54.000 0.134 0.000 0.851 176 D CB 0.055 40.927 40.800 0.119 0.000 0.943 176 D HN 0.607 nan 8.370 nan 0.000 0.488 177 G N -0.794 108.077 108.800 0.118 0.000 2.412 177 G HA2 0.472 4.454 3.960 0.036 0.000 0.318 177 G HA3 0.472 4.454 3.960 0.036 0.000 0.318 177 G C -0.909 174.071 174.900 0.134 0.000 1.146 177 G CA -0.437 44.787 45.100 0.206 0.000 0.882 177 G HN -0.106 nan 8.290 nan 0.000 0.501 178 F N -0.938 119.119 119.950 0.179 0.000 2.561 178 F HA 0.501 5.049 4.527 0.036 0.000 0.321 178 F C 1.429 177.271 175.800 0.071 0.000 1.065 178 F CA -0.985 57.082 58.000 0.111 0.000 0.934 178 F CB 2.690 41.743 39.000 0.089 0.000 1.215 178 F HN 0.391 nan 8.300 nan 0.000 0.471 179 R N 0.270 120.882 120.500 0.187 0.000 2.276 179 R HA 0.108 4.470 4.340 0.036 0.000 0.196 179 R C 0.434 176.804 176.300 0.118 0.000 0.961 179 R CA 0.166 56.341 56.100 0.126 0.000 1.024 179 R CB -0.283 30.069 30.300 0.086 0.000 0.940 179 R HN 0.700 nan 8.270 nan 0.000 0.480 180 C N 0.370 119.756 119.300 0.143 0.000 2.705 180 C HA 0.612 5.094 4.460 0.036 0.000 0.365 180 C C 1.216 176.242 174.990 0.060 0.000 1.353 180 C CA -1.706 57.362 59.018 0.084 0.000 2.339 180 C CB 0.119 27.898 27.740 0.065 0.000 2.576 180 C HN 0.381 nan 8.230 nan 0.000 0.716 181 A N 2.486 125.324 122.820 0.029 0.000 2.498 181 A HA 0.422 4.764 4.320 0.036 0.000 0.239 181 A C -0.774 176.803 177.584 -0.012 0.000 1.068 181 A CA -0.522 51.521 52.037 0.011 0.000 0.766 181 A CB -0.596 18.403 19.000 -0.000 0.000 1.003 181 A HN 0.827 nan 8.150 nan 0.000 0.497 182 P HA -0.211 nan 4.420 nan 0.000 0.216 182 P C 1.427 178.668 177.300 -0.098 0.000 1.157 182 P CA 1.174 64.251 63.100 -0.037 0.000 0.880 182 P CB 0.024 31.706 31.700 -0.029 0.000 0.791 183 I N -1.046 119.444 120.570 -0.134 0.000 2.394 183 I HA -0.180 4.012 4.170 0.036 0.000 0.251 183 I C 1.760 177.642 176.117 -0.391 0.000 1.136 183 I CA 1.887 63.017 61.300 -0.283 0.000 1.425 183 I CB -1.124 36.718 38.000 -0.262 0.000 1.079 183 I HN -0.089 nan 8.210 nan 0.000 0.425 184 T N 0.750 115.192 114.554 -0.186 0.000 2.746 184 T HA -0.175 4.197 4.350 0.036 0.000 0.267 184 T C 1.821 176.476 174.700 -0.075 0.000 1.039 184 T CA 1.717 63.761 62.100 -0.093 0.000 1.142 184 T CB -0.467 68.382 68.868 -0.031 0.000 0.866 184 T HN 0.299 nan 8.240 nan 0.000 0.444 185 L N 1.363 122.533 121.223 -0.089 0.000 2.012 185 L HA -0.046 4.315 4.340 0.036 0.000 0.210 185 L C 2.451 179.259 176.870 -0.103 0.000 1.073 185 L CA 1.918 56.697 54.840 -0.101 0.000 0.748 185 L CB -0.667 41.334 42.059 -0.096 0.000 0.891 185 L HN 0.282 nan 8.230 nan 0.000 0.431 186 E N -1.436 118.685 120.200 -0.133 0.000 2.058 186 E HA -0.283 4.089 4.350 0.036 0.000 0.194 186 E C 2.107 178.691 176.600 -0.026 0.000 0.997 186 E CA 1.727 58.057 56.400 -0.117 0.000 0.801 186 E CB -0.228 29.379 29.700 -0.155 0.000 0.746 186 E HN 0.730 nan 8.360 nan 0.000 0.450 187 H N -0.714 118.339 119.070 -0.029 0.000 2.321 187 H HA -0.101 4.477 4.556 0.036 0.000 0.300 187 H C 2.114 177.439 175.328 -0.004 0.000 1.087 187 H CA 0.838 56.874 56.048 -0.019 0.000 1.319 187 H CB -0.025 29.727 29.762 -0.017 0.000 1.379 187 H HN 0.296 nan 8.280 nan 0.000 0.501 188 A N 1.444 124.351 122.820 0.145 0.000 1.877 188 A HA -0.175 4.167 4.320 0.036 0.000 0.216 188 A C 2.123 179.841 177.584 0.223 0.000 1.186 188 A CA 1.358 53.501 52.037 0.177 0.000 0.620 188 A CB -0.181 18.939 19.000 0.200 0.000 0.822 188 A HN 0.188 nan 8.150 nan 0.000 0.443 189 K N 0.207 120.615 120.400 0.013 0.000 2.209 189 K HA -0.064 4.278 4.320 0.036 0.000 0.204 189 K C 0.420 176.971 176.600 -0.082 0.000 1.048 189 K CA 0.976 57.124 56.287 -0.232 0.000 0.940 189 K CB -0.281 32.017 32.500 -0.338 0.000 0.729 189 K HN 0.531 nan 8.250 nan 0.000 0.451 190 N N 1.238 119.933 118.700 -0.009 0.000 2.275 190 N HA -0.032 4.729 4.740 0.036 0.000 0.236 190 N C -0.297 175.223 175.510 0.017 0.000 1.154 190 N CA -0.063 52.988 53.050 0.001 0.000 0.866 190 N CB 0.352 38.844 38.487 0.009 0.000 1.093 190 N HN 0.078 nan 8.380 nan 0.000 0.515 191 N N 1.574 120.294 118.700 0.035 0.000 2.426 191 N HA 0.074 4.836 4.740 0.036 0.000 0.257 191 N C 0.085 175.601 175.510 0.010 0.000 1.002 191 N CA -0.130 52.930 53.050 0.016 0.000 0.942 191 N CB 1.188 39.689 38.487 0.022 0.000 1.112 191 N HN -0.104 nan 8.380 nan 0.000 0.499 192 D N 2.692 123.085 120.400 -0.011 0.000 2.310 192 D HA -0.063 4.599 4.640 0.036 0.000 0.212 192 D C 0.616 176.895 176.300 -0.035 0.000 0.965 192 D CA 1.183 55.172 54.000 -0.017 0.000 0.879 192 D CB 0.407 41.194 40.800 -0.023 0.000 0.921 192 D HN 0.589 nan 8.370 nan 0.000 0.510 193 K N -0.247 120.123 120.400 -0.049 0.000 2.374 193 K HA 0.231 4.572 4.320 0.036 0.000 0.196 193 K C 0.337 176.872 176.600 -0.110 0.000 1.023 193 K CA 0.053 56.290 56.287 -0.084 0.000 1.103 193 K CB 1.125 33.573 32.500 -0.087 0.000 0.848 193 K HN 0.101 nan 8.250 nan 0.000 0.528 194 I N 1.458 121.993 120.570 -0.059 0.000 2.354 194 I HA 0.159 4.351 4.170 0.036 0.000 0.292 194 I C -0.414 175.709 176.117 0.011 0.000 0.989 194 I CA -0.684 60.581 61.300 -0.059 0.000 1.188 194 I CB 1.629 39.626 38.000 -0.005 0.000 1.342 194 I HN 0.022 nan 8.210 nan 0.000 0.457 195 E N 6.352 126.508 120.200 -0.073 0.000 2.113 195 E HA 0.360 4.731 4.350 0.036 0.000 0.273 195 E C -1.373 175.316 176.600 0.148 0.000 0.924 195 E CA -0.696 55.734 56.400 0.051 0.000 0.764 195 E CB 0.944 30.613 29.700 -0.052 0.000 1.104 195 E HN 0.287 nan 8.360 nan 0.000 0.406 196 F N 4.373 124.354 119.950 0.051 0.000 2.438 196 F HA 0.228 4.777 4.527 0.037 0.000 0.356 196 F C 0.110 175.974 175.800 0.106 0.000 1.099 196 F CA -0.308 57.759 58.000 0.113 0.000 1.185 196 F CB 0.653 39.731 39.000 0.131 0.000 1.115 196 F HN 0.399 nan 8.300 nan 0.000 0.526 197 L N 4.534 125.869 121.223 0.187 0.000 2.337 197 L HA 0.449 4.810 4.340 0.036 0.000 0.269 197 L C -0.247 176.758 176.870 0.224 0.000 1.018 197 L CA -0.455 54.349 54.840 -0.061 0.000 0.876 197 L CB 0.759 42.501 42.059 -0.528 0.000 1.236 197 L HN 0.681 nan 8.230 nan 0.000 0.436 198 T N -0.112 114.726 114.554 0.474 0.000 2.916 198 T HA 0.635 5.006 4.350 0.036 0.000 0.305 198 T C -3.009 171.921 174.700 0.384 0.000 1.119 198 T CA -2.019 60.362 62.100 0.469 0.000 1.008 198 T CB 2.525 71.629 68.868 0.394 0.000 1.129 198 T HN 0.117 nan 8.240 nan 0.000 0.480 199 P HA 0.453 nan 4.420 nan 0.000 0.292 199 P C -1.681 175.632 177.300 0.020 0.000 1.326 199 P CA -0.378 62.765 63.100 0.071 0.000 0.787 199 P CB 0.039 31.714 31.700 -0.042 0.000 0.903 200 Y N 1.434 121.729 120.300 -0.008 0.000 2.536 200 Y HA 0.479 5.051 4.550 0.036 0.000 0.347 200 Y C 0.460 176.359 175.900 -0.001 0.000 1.000 200 Y CA -0.913 57.191 58.100 0.006 0.000 1.051 200 Y CB 2.461 40.943 38.460 0.036 0.000 1.259 200 Y HN 0.238 nan 8.280 nan 0.000 0.468 201 V N -0.109 119.889 119.914 0.140 0.000 2.769 201 V HA 0.756 4.898 4.120 0.036 0.000 0.312 201 V C -0.932 175.226 176.094 0.107 0.000 1.061 201 V CA -1.071 61.291 62.300 0.103 0.000 0.931 201 V CB 1.411 33.260 31.823 0.043 0.000 1.010 201 V HN 0.466 nan 8.190 nan 0.000 0.433 202 V N 3.956 123.926 119.914 0.093 0.000 2.432 202 V HA 0.325 4.467 4.120 0.036 0.000 0.271 202 V C 1.045 177.159 176.094 0.034 0.000 1.046 202 V CA 0.123 62.443 62.300 0.033 0.000 0.945 202 V CB 0.586 32.413 31.823 0.007 0.000 0.992 202 V HN 1.086 nan 8.190 nan 0.000 0.471 203 E N 3.110 123.316 120.200 0.009 0.000 2.216 203 E HA 0.120 4.492 4.350 0.036 0.000 0.192 203 E C 0.526 177.134 176.600 0.014 0.000 0.973 203 E CA 0.359 56.767 56.400 0.013 0.000 0.851 203 E CB 0.867 30.570 29.700 0.004 0.000 0.804 203 E HN 0.771 nan 8.360 nan 0.000 0.477 204 E N 0.328 120.524 120.200 -0.007 0.000 2.363 204 E HA 0.293 4.664 4.350 0.036 0.000 0.281 204 E C -1.614 174.963 176.600 -0.038 0.000 0.953 204 E CA -0.386 56.017 56.400 0.004 0.000 0.778 204 E CB 1.663 31.367 29.700 0.008 0.000 1.220 204 E HN -0.070 nan 8.360 nan 0.000 0.431 205 I N 4.068 124.648 120.570 0.016 0.000 2.312 205 I HA 0.328 4.519 4.170 0.036 0.000 0.290 205 I C -0.124 176.005 176.117 0.019 0.000 1.008 205 I CA -0.456 60.834 61.300 -0.017 0.000 1.226 205 I CB 1.004 39.081 38.000 0.128 0.000 1.371 205 I HN 0.181 nan 8.210 nan 0.000 0.468 206 K N 4.601 124.936 120.400 -0.108 0.000 2.208 206 K HA 0.887 5.229 4.320 0.036 0.000 0.247 206 K C 0.000 176.408 176.600 -0.321 0.000 0.953 206 K CA -0.799 55.431 56.287 -0.094 0.000 0.837 206 K CB 2.635 35.096 32.500 -0.065 0.000 1.131 206 K HN 0.780 nan 8.250 nan 0.000 0.431 207 G N 0.648 109.292 108.800 -0.259 0.000 2.494 207 G HA2 0.375 4.357 3.960 0.036 0.000 0.308 207 G HA3 0.375 4.357 3.960 0.036 0.000 0.308 207 G C -1.860 173.030 174.900 -0.016 0.000 1.263 207 G CA -0.450 44.413 45.100 -0.396 0.000 0.840 207 G HN 0.670 nan 8.290 nan 0.000 0.479 208 D N -2.694 117.731 120.400 0.041 0.000 2.921 208 D HA 0.606 5.268 4.640 0.036 0.000 0.329 208 D C 1.386 177.785 176.300 0.166 0.000 1.293 208 D CA 0.436 54.510 54.000 0.123 0.000 0.964 208 D CB 0.669 41.495 40.800 0.044 0.000 1.435 208 D HN 1.053 nan 8.370 nan 0.000 0.548 209 A N -0.136 122.745 122.820 0.100 0.000 1.978 209 A HA -0.114 4.228 4.320 0.036 0.000 0.220 209 A C 2.011 179.638 177.584 0.071 0.000 1.170 209 A CA 2.966 55.052 52.037 0.082 0.000 0.636 209 A CB -1.211 17.816 19.000 0.046 0.000 0.810 209 A HN 0.686 nan 8.150 nan 0.000 0.448 210 S N -1.973 113.757 115.700 0.049 0.000 2.436 210 S HA 0.406 4.897 4.470 0.036 0.000 0.228 210 S C 1.126 175.744 174.600 0.029 0.000 1.014 210 S CA 1.291 59.506 58.200 0.023 0.000 0.950 210 S CB -0.349 62.853 63.200 0.004 0.000 0.784 210 S HN 1.990 nan 8.310 nan 0.000 0.504 211 G N -0.033 108.797 108.800 0.051 0.000 2.270 211 G HA2 0.121 4.103 3.960 0.036 0.000 0.268 211 G HA3 0.121 4.103 3.960 0.036 0.000 0.268 211 G C -0.901 173.847 174.900 -0.253 0.000 1.312 211 G CA -0.519 44.598 45.100 0.029 0.000 1.050 211 G HN 0.634 nan 8.290 nan 0.000 0.474 212 V N 1.451 121.156 119.914 -0.349 0.000 2.694 212 V HA 0.383 4.525 4.120 0.036 0.000 0.306 212 V C 1.653 177.583 176.094 -0.274 0.000 1.054 212 V CA 1.613 63.623 62.300 -0.483 0.000 1.161 212 V CB 1.179 32.831 31.823 -0.284 0.000 0.916 212 V HN 1.666 nan 8.190 nan 0.000 0.490 213 S N 1.015 116.551 115.700 -0.274 0.000 2.631 213 S HA 0.296 4.788 4.470 0.036 0.000 0.246 213 S C 0.373 174.883 174.600 -0.149 0.000 1.068 213 S CA 0.308 58.412 58.200 -0.159 0.000 0.995 213 S CB 0.575 63.704 63.200 -0.118 0.000 0.944 213 S HN 1.150 nan 8.310 nan 0.000 0.529 214 S N 0.435 116.022 115.700 -0.188 0.000 2.587 214 S HA 0.694 5.186 4.470 0.036 0.000 0.269 214 S C -1.742 172.724 174.600 -0.223 0.000 1.154 214 S CA -1.067 57.024 58.200 -0.182 0.000 0.824 214 S CB 0.814 63.933 63.200 -0.136 0.000 1.118 214 S HN 0.303 nan 8.310 nan 0.000 0.462 215 L N 1.739 122.812 121.223 -0.249 0.000 2.362 215 L HA 0.609 4.971 4.340 0.036 0.000 0.275 215 L C -0.364 176.392 176.870 -0.190 0.000 0.998 215 L CA -0.794 53.876 54.840 -0.283 0.000 0.820 215 L CB 2.275 44.068 42.059 -0.443 0.000 1.270 215 L HN 0.747 nan 8.230 nan 0.000 0.415 216 S N 4.523 120.142 115.700 -0.135 0.000 2.452 216 S HA 0.607 5.099 4.470 0.036 0.000 0.284 216 S C -0.185 174.381 174.600 -0.058 0.000 1.171 216 S CA -0.523 57.630 58.200 -0.079 0.000 1.064 216 S CB 0.508 63.679 63.200 -0.048 0.000 0.967 216 S HN 0.499 nan 8.310 nan 0.000 0.484 217 I N 0.237 120.795 120.570 -0.019 0.000 2.957 217 I HA 0.758 4.950 4.170 0.036 0.000 0.310 217 I C -0.771 175.412 176.117 0.110 0.000 1.063 217 I CA -1.094 60.245 61.300 0.064 0.000 1.033 217 I CB 2.083 40.142 38.000 0.099 0.000 1.230 217 I HN 0.407 nan 8.210 nan 0.000 0.447 218 K N 2.811 123.281 120.400 0.117 0.000 2.482 218 K HA 0.315 4.656 4.320 0.036 0.000 0.251 218 K C -1.376 175.055 176.600 -0.282 0.000 0.936 218 K CA -0.668 55.601 56.287 -0.030 0.000 0.791 218 K CB 1.694 34.169 32.500 -0.041 0.000 1.213 218 K HN 0.750 nan 8.250 nan 0.000 0.428 219 N N 2.639 121.009 118.700 -0.549 0.000 2.415 219 N HA 0.003 4.765 4.740 0.036 0.000 0.246 219 N C 0.612 175.887 175.510 -0.391 0.000 1.078 219 N CA 0.102 52.620 53.050 -0.887 0.000 0.942 219 N CB 1.353 39.381 38.487 -0.764 0.000 1.140 219 N HN 0.737 nan 8.380 nan 0.000 0.501 220 T N 0.690 115.064 114.554 -0.301 0.000 2.995 220 T HA -0.013 4.359 4.350 0.036 0.000 0.269 220 T C 1.689 176.314 174.700 -0.125 0.000 1.091 220 T CA 0.848 62.851 62.100 -0.160 0.000 1.128 220 T CB -0.037 68.762 68.868 -0.116 0.000 0.891 220 T HN 0.363 nan 8.240 nan 0.000 0.492 221 A N 2.323 125.060 122.820 -0.137 0.000 1.873 221 A HA 0.003 4.345 4.320 0.036 0.000 0.215 221 A C 2.636 180.173 177.584 -0.078 0.000 1.186 221 A CA 2.050 54.035 52.037 -0.087 0.000 0.616 221 A CB -1.110 17.850 19.000 -0.067 0.000 0.823 221 A HN 0.697 nan 8.150 nan 0.000 0.442 222 T N -5.471 109.022 114.554 -0.102 0.000 3.023 222 T HA 0.150 4.522 4.350 0.036 0.000 0.253 222 T C 0.671 175.327 174.700 -0.074 0.000 1.038 222 T CA 0.604 62.661 62.100 -0.072 0.000 0.962 222 T CB -0.052 68.781 68.868 -0.059 0.000 1.018 222 T HN 0.421 nan 8.240 nan 0.000 0.521 223 N N 1.741 120.382 118.700 -0.100 0.000 2.900 223 N HA -0.149 4.612 4.740 0.036 0.000 0.240 223 N C -0.023 175.443 175.510 -0.073 0.000 0.953 223 N CA 1.541 54.542 53.050 -0.083 0.000 0.950 223 N CB -1.212 37.243 38.487 -0.053 0.000 1.102 223 N HN 0.973 nan 8.380 nan 0.000 0.593 224 E N 1.096 121.249 120.200 -0.078 0.000 2.366 224 E HA 0.388 4.759 4.350 0.036 0.000 0.266 224 E C -0.412 176.167 176.600 -0.035 0.000 1.051 224 E CA -0.076 56.298 56.400 -0.043 0.000 0.884 224 E CB 1.144 30.832 29.700 -0.020 0.000 1.006 224 E HN 0.087 nan 8.360 nan 0.000 0.417 225 K N 1.934 122.332 120.400 -0.004 0.000 2.259 225 K HA 0.533 4.875 4.320 0.036 0.000 0.249 225 K C -0.436 176.182 176.600 0.031 0.000 0.942 225 K CA -0.779 55.516 56.287 0.013 0.000 0.816 225 K CB 2.038 34.537 32.500 -0.002 0.000 1.155 225 K HN 0.427 nan 8.250 nan 0.000 0.428 226 R N 0.787 121.311 120.500 0.040 0.000 2.707 226 R HA 0.198 4.560 4.340 0.036 0.000 0.272 226 R C -1.396 174.886 176.300 -0.031 0.000 1.011 226 R CA -0.864 55.244 56.100 0.014 0.000 0.893 226 R CB 2.372 32.693 30.300 0.036 0.000 1.233 226 R HN 0.607 nan 8.270 nan 0.000 0.464 227 E N 2.820 122.984 120.200 -0.060 0.000 2.133 227 E HA 0.263 4.635 4.350 0.036 0.000 0.274 227 E C -1.059 175.454 176.600 -0.145 0.000 0.930 227 E CA -0.451 55.893 56.400 -0.095 0.000 0.770 227 E CB 1.014 30.669 29.700 -0.075 0.000 1.104 227 E HN 0.368 nan 8.360 nan 0.000 0.403 228 L N 5.268 126.366 121.223 -0.209 0.000 2.260 228 L HA 0.285 4.647 4.340 0.036 0.000 0.289 228 L C -0.632 176.101 176.870 -0.228 0.000 1.057 228 L CA -0.880 53.780 54.840 -0.300 0.000 0.811 228 L CB 1.452 43.249 42.059 -0.437 0.000 1.184 228 L HN 0.452 nan 8.230 nan 0.000 0.429 229 V N 5.699 125.509 119.914 -0.174 0.000 2.356 229 V HA 0.228 4.370 4.120 0.036 0.000 0.258 229 V C 0.080 176.123 176.094 -0.086 0.000 1.065 229 V CA -0.346 61.886 62.300 -0.113 0.000 0.935 229 V CB 0.894 32.676 31.823 -0.069 0.000 1.061 229 V HN 0.528 nan 8.190 nan 0.000 0.484 230 V N 3.849 123.704 119.914 -0.097 0.000 2.808 230 V HA 0.606 4.748 4.120 0.036 0.000 0.308 230 V C -2.236 173.810 176.094 -0.080 0.000 1.099 230 V CA -1.622 60.644 62.300 -0.056 0.000 0.920 230 V CB 2.399 34.192 31.823 -0.050 0.000 1.014 230 V HN 0.440 nan 8.190 nan 0.000 0.425 231 P HA 0.258 nan 4.420 nan 0.000 0.245 231 P C 0.597 177.810 177.300 -0.146 0.000 1.206 231 P CA 0.807 63.901 63.100 -0.010 0.000 0.781 231 P CB 0.691 32.493 31.700 0.171 0.000 0.994 232 G N 0.059 108.618 108.800 -0.402 0.000 2.687 232 G HA2 0.488 4.470 3.960 0.036 0.000 0.301 232 G HA3 0.488 4.470 3.960 0.036 0.000 0.301 232 G C -2.185 172.542 174.900 -0.288 0.000 1.416 232 G CA -0.226 44.414 45.100 -0.767 0.000 1.005 232 G HN -0.034 nan 8.290 nan 0.000 0.509 233 F N 3.018 122.654 119.950 -0.523 0.000 2.553 233 F HA 0.691 5.240 4.527 0.037 0.000 0.335 233 F C -1.705 173.795 175.800 -0.499 0.000 1.148 233 F CA -2.620 55.184 58.000 -0.325 0.000 0.963 233 F CB 1.220 40.086 39.000 -0.224 0.000 1.217 233 F HN 0.305 nan 8.300 nan 0.000 0.441 234 F N 6.879 126.604 119.950 -0.374 0.000 2.404 234 F HA 0.519 5.067 4.527 0.036 0.000 0.354 234 F C 0.075 175.301 175.800 -0.958 0.000 1.122 234 F CA -0.564 57.073 58.000 -0.604 0.000 1.080 234 F CB 1.147 40.007 39.000 -0.234 0.000 1.131 234 F HN 0.207 nan 8.300 nan 0.000 0.471 235 I N 4.632 124.600 120.570 -1.003 0.000 2.339 235 I HA 0.269 4.460 4.170 0.036 0.000 0.290 235 I C -1.076 174.548 176.117 -0.820 0.000 0.994 235 I CA -0.468 60.362 61.300 -0.782 0.000 1.191 235 I CB 0.930 38.600 38.000 -0.551 0.000 1.343 235 I HN 0.421 nan 8.210 nan 0.000 0.458 236 F N 6.179 126.123 119.950 -0.010 0.000 2.550 236 F HA 0.207 4.755 4.527 0.036 0.000 0.348 236 F C 0.617 176.443 175.800 0.044 0.000 1.219 236 F CA -0.642 57.375 58.000 0.028 0.000 1.203 236 F CB 0.925 39.934 39.000 0.016 0.000 1.436 236 F HN 0.245 nan 8.300 nan 0.000 0.541 237 V N -0.563 119.452 119.914 0.168 0.000 3.121 237 V HA 0.880 5.022 4.120 0.036 0.000 0.344 237 V C 0.590 176.763 176.094 0.131 0.000 1.390 237 V CA 0.132 62.515 62.300 0.138 0.000 1.177 237 V CB -0.060 31.828 31.823 0.109 0.000 1.163 237 V HN 0.792 nan 8.190 nan 0.000 0.484 238 G N -0.353 108.544 108.800 0.162 0.000 2.440 238 G HA2 0.160 4.142 3.960 0.036 0.000 0.684 238 G HA3 0.160 4.142 3.960 0.036 0.000 0.684 238 G C -1.538 173.493 174.900 0.219 0.000 1.309 238 G CA -0.210 44.982 45.100 0.153 0.000 0.931 238 G HN 1.190 nan 8.290 nan 0.000 0.612 239 Y N 0.503 120.821 120.300 0.030 0.000 2.482 239 Y HA 0.591 5.162 4.550 0.036 0.000 0.334 239 Y C -1.522 174.382 175.900 0.008 0.000 1.091 239 Y CA -0.919 57.197 58.100 0.027 0.000 1.027 239 Y CB 2.231 40.700 38.460 0.016 0.000 1.306 239 Y HN 0.590 nan 8.280 nan 0.000 0.446 240 D N 5.083 125.228 120.400 -0.424 0.000 2.492 240 D HA 0.360 5.022 4.640 0.036 0.000 0.248 240 D C -0.627 175.444 176.300 -0.382 0.000 1.101 240 D CA -0.259 53.588 54.000 -0.256 0.000 0.840 240 D CB 2.367 43.069 40.800 -0.163 0.000 1.209 240 D HN 0.500 nan 8.370 nan 0.000 0.524 241 V N 0.860 120.717 119.914 -0.097 0.000 2.811 241 V HA 0.283 4.424 4.120 0.036 0.000 0.302 241 V C 0.461 176.524 176.094 -0.052 0.000 1.063 241 V CA -0.585 61.701 62.300 -0.024 0.000 1.088 241 V CB 0.744 32.628 31.823 0.102 0.000 0.982 241 V HN 0.310 nan 8.190 nan 0.000 0.485 242 N N 4.013 122.688 118.700 -0.042 0.000 3.124 242 N HA 0.128 4.889 4.740 0.036 0.000 0.284 242 N C 0.363 175.865 175.510 -0.012 0.000 1.209 242 N CA 0.074 53.102 53.050 -0.036 0.000 1.149 242 N CB -0.137 38.329 38.487 -0.034 0.000 1.434 242 N HN 0.941 nan 8.380 nan 0.000 0.529 243 N N -0.424 118.270 118.700 -0.009 0.000 2.251 243 N HA 0.074 4.836 4.740 0.036 0.000 0.217 243 N C 1.052 176.556 175.510 -0.009 0.000 1.124 243 N CA -0.395 52.653 53.050 -0.003 0.000 0.843 243 N CB 0.095 38.585 38.487 0.006 0.000 1.024 243 N HN 0.141 nan 8.380 nan 0.000 0.501 244 A N 0.683 123.495 122.820 -0.014 0.000 1.978 244 A HA -0.116 4.226 4.320 0.036 0.000 0.220 244 A C 2.120 179.696 177.584 -0.014 0.000 1.170 244 A CA 1.877 53.906 52.037 -0.014 0.000 0.636 244 A CB -0.875 18.115 19.000 -0.017 0.000 0.810 244 A HN 0.368 nan 8.150 nan 0.000 0.448 245 V N -2.068 117.835 119.914 -0.019 0.000 2.913 245 V HA -0.092 4.050 4.120 0.036 0.000 0.260 245 V C 1.880 177.964 176.094 -0.017 0.000 1.098 245 V CA 1.717 64.003 62.300 -0.024 0.000 1.121 245 V CB -0.909 30.889 31.823 -0.041 0.000 0.714 245 V HN 0.478 nan 8.190 nan 0.000 0.487 246 L N -0.235 120.981 121.223 -0.012 0.000 2.478 246 L HA 0.160 4.522 4.340 0.036 0.000 0.223 246 L C 1.505 178.373 176.870 -0.003 0.000 1.140 246 L CA 0.543 55.380 54.840 -0.006 0.000 0.842 246 L CB -0.385 41.670 42.059 -0.007 0.000 0.953 246 L HN 0.265 nan 8.230 nan 0.000 0.452 247 K N 1.451 121.848 120.400 -0.005 0.000 2.349 247 K HA 0.083 4.425 4.320 0.036 0.000 0.288 247 K C -0.070 176.528 176.600 -0.004 0.000 1.058 247 K CA -0.301 55.984 56.287 -0.005 0.000 0.953 247 K CB 0.618 33.114 32.500 -0.006 0.000 0.997 247 K HN -0.053 nan 8.250 nan 0.000 0.477 248 Q N 2.320 122.117 119.800 -0.004 0.000 2.221 248 Q HA 0.004 4.366 4.340 0.036 0.000 0.242 248 Q C 0.609 176.606 176.000 -0.005 0.000 0.940 248 Q CA -0.080 55.720 55.803 -0.004 0.000 0.896 248 Q CB 1.414 30.148 28.738 -0.007 0.000 1.226 248 Q HN 0.798 nan 8.270 nan 0.000 0.463 249 E N 1.030 121.227 120.200 -0.005 0.000 2.171 249 E HA -0.232 4.140 4.350 0.036 0.000 0.197 249 E C 0.410 177.006 176.600 -0.006 0.000 0.997 249 E CA 1.579 57.976 56.400 -0.005 0.000 0.810 249 E CB 0.275 29.972 29.700 -0.005 0.000 0.738 249 E HN 0.611 nan 8.360 nan 0.000 0.467 250 D N -0.842 119.553 120.400 -0.008 0.000 2.328 250 D HA -0.078 4.583 4.640 0.036 0.000 0.226 250 D C 0.123 176.418 176.300 -0.008 0.000 1.066 250 D CA 0.187 54.182 54.000 -0.008 0.000 0.861 250 D CB -0.068 40.726 40.800 -0.011 0.000 0.912 250 D HN 0.114 nan 8.370 nan 0.000 0.521 251 N N -0.768 117.928 118.700 -0.007 0.000 2.965 251 N HA -0.179 4.583 4.740 0.036 0.000 0.232 251 N C -0.192 175.313 175.510 -0.008 0.000 0.913 251 N CA 1.132 54.178 53.050 -0.007 0.000 0.981 251 N CB -1.849 36.634 38.487 -0.006 0.000 1.077 251 N HN 0.553 nan 8.380 nan 0.000 0.589 252 S N -0.182 115.512 115.700 -0.009 0.000 2.608 252 S HA 0.532 5.023 4.470 0.036 0.000 0.261 252 S C 0.642 175.237 174.600 -0.009 0.000 1.314 252 S CA -0.447 57.747 58.200 -0.010 0.000 0.992 252 S CB 1.255 64.448 63.200 -0.012 0.000 0.935 252 S HN 0.121 nan 8.310 nan 0.000 0.564 253 M N 1.485 121.079 119.600 -0.010 0.000 2.404 253 M HA 0.331 4.833 4.480 0.036 0.000 0.338 253 M C 0.736 177.032 176.300 -0.006 0.000 1.150 253 M CA -0.835 54.461 55.300 -0.008 0.000 1.016 253 M CB 1.358 33.952 32.600 -0.010 0.000 1.672 253 M HN 0.814 nan 8.290 nan 0.000 0.448 254 L N 3.075 124.298 121.223 0.000 0.000 2.079 254 L HA -0.083 4.279 4.340 0.036 0.000 0.210 254 L C 0.592 177.464 176.870 0.004 0.000 1.081 254 L CA 1.714 56.560 54.840 0.011 0.000 0.752 254 L CB 0.009 42.085 42.059 0.029 0.000 0.896 254 L HN 0.916 nan 8.230 nan 0.000 0.433 255 C N -3.339 115.957 119.300 -0.006 0.000 3.291 255 C HA 0.609 5.091 4.460 0.036 0.000 0.316 255 C C -0.107 174.871 174.990 -0.020 0.000 1.391 255 C CA -1.878 57.130 59.018 -0.017 0.000 1.394 255 C CB 0.932 28.657 27.740 -0.026 0.000 1.744 255 C HN 0.257 nan 8.230 nan 0.000 0.461 256 K N 0.745 121.130 120.400 -0.024 0.000 2.451 256 K HA 0.485 4.827 4.320 0.036 0.000 0.280 256 K C -0.478 176.106 176.600 -0.027 0.000 1.020 256 K CA 0.401 56.672 56.287 -0.026 0.000 1.008 256 K CB -0.559 31.925 32.500 -0.026 0.000 0.917 256 K HN 0.853 nan 8.250 nan 0.000 0.478 257 C N 3.714 122.996 119.300 -0.029 0.000 2.771 257 C HA 0.488 4.970 4.460 0.036 0.000 0.333 257 C C -0.323 174.637 174.990 -0.050 0.000 1.267 257 C CA -0.815 58.184 59.018 -0.031 0.000 1.721 257 C CB 1.302 29.031 27.740 -0.019 0.000 2.222 257 C HN 1.043 nan 8.230 nan 0.000 0.485 258 D N 0.137 120.499 120.400 -0.065 0.000 2.447 258 D HA 0.067 4.728 4.640 0.036 0.000 0.265 258 D C 0.732 176.948 176.300 -0.140 0.000 1.250 258 D CA -0.412 53.522 54.000 -0.111 0.000 1.046 258 D CB 0.142 40.853 40.800 -0.149 0.000 1.095 258 D HN 0.712 nan 8.370 nan 0.000 0.555 259 E N -1.684 118.353 120.200 -0.273 0.000 2.338 259 E HA -0.176 4.196 4.350 0.036 0.000 0.197 259 E C 0.689 177.111 176.600 -0.296 0.000 1.007 259 E CA 0.727 56.929 56.400 -0.329 0.000 0.849 259 E CB -0.091 29.329 29.700 -0.466 0.000 0.774 259 E HN 0.481 nan 8.360 nan 0.000 0.506 260 Y N -1.520 118.759 120.300 -0.035 0.000 2.457 260 Y HA 0.311 4.883 4.550 0.036 0.000 0.263 260 Y C 1.540 177.435 175.900 -0.008 0.000 1.164 260 Y CA 0.340 58.432 58.100 -0.015 0.000 1.274 260 Y CB 0.974 39.426 38.460 -0.014 0.000 1.097 260 Y HN 0.119 nan 8.280 nan 0.000 0.523 261 G N -0.553 108.301 108.800 0.089 0.000 2.176 261 G HA2 -0.270 3.712 3.960 0.036 0.000 0.232 261 G HA3 -0.270 3.712 3.960 0.036 0.000 0.232 261 G C 0.280 175.209 174.900 0.048 0.000 0.986 261 G CA 0.117 45.250 45.100 0.056 0.000 0.643 261 G HN 0.210 nan 8.290 nan 0.000 0.522 262 S N 0.492 116.227 115.700 0.058 0.000 2.562 262 S HA 0.486 4.978 4.470 0.036 0.000 0.281 262 S C 0.885 175.483 174.600 -0.005 0.000 1.333 262 S CA -0.187 58.031 58.200 0.029 0.000 1.052 262 S CB 0.821 64.025 63.200 0.007 0.000 0.884 262 S HN 0.375 nan 8.310 nan 0.000 0.506 263 I N 3.015 123.585 120.570 0.000 0.000 2.533 263 I HA 0.068 4.259 4.170 0.036 0.000 0.284 263 I C -0.025 176.082 176.117 -0.017 0.000 1.109 263 I CA -0.414 60.881 61.300 -0.009 0.000 1.412 263 I CB 0.551 38.550 38.000 -0.001 0.000 1.396 263 I HN 0.250 nan 8.210 nan 0.000 0.543 264 V N 7.808 127.707 119.914 -0.024 0.000 2.521 264 V HA 0.165 4.307 4.120 0.036 0.000 0.286 264 V C 0.287 176.376 176.094 -0.009 0.000 1.034 264 V CA -0.166 62.122 62.300 -0.020 0.000 1.045 264 V CB 0.979 32.789 31.823 -0.022 0.000 0.974 264 V HN 0.573 nan 8.190 nan 0.000 0.480 265 V N 1.647 121.563 119.914 0.003 0.000 3.078 265 V HA 0.814 4.956 4.120 0.036 0.000 0.311 265 V C -0.642 175.447 176.094 -0.007 0.000 1.138 265 V CA -1.034 61.273 62.300 0.012 0.000 1.007 265 V CB 2.178 34.026 31.823 0.040 0.000 1.045 265 V HN 0.784 nan 8.190 nan 0.000 0.432 266 D N 0.836 121.242 120.400 0.011 0.000 2.506 266 D HA 0.322 4.983 4.640 0.036 0.000 0.272 266 D C 0.707 177.024 176.300 0.028 0.000 1.214 266 D CA -0.889 53.104 54.000 -0.013 0.000 1.067 266 D CB 0.558 41.382 40.800 0.041 0.000 1.117 266 D HN 0.437 nan 8.370 nan 0.000 0.578 267 F N -0.726 119.258 119.950 0.056 0.000 2.408 267 F HA -0.099 4.449 4.527 0.035 0.000 0.300 267 F C 1.986 177.814 175.800 0.048 0.000 1.090 267 F CA 0.636 58.663 58.000 0.045 0.000 1.427 267 F CB 0.253 39.270 39.000 0.029 0.000 1.070 267 F HN 0.151 nan 8.300 nan 0.000 0.549 268 S N -0.231 115.612 115.700 0.237 0.000 2.605 268 S HA 0.041 4.533 4.470 0.036 0.000 0.217 268 S C 0.874 175.585 174.600 0.184 0.000 0.958 268 S CA 0.047 58.354 58.200 0.178 0.000 0.919 268 S CB 0.094 63.399 63.200 0.174 0.000 0.780 268 S HN 0.294 nan 8.310 nan 0.000 0.507 269 M N 0.093 119.801 119.600 0.179 0.000 2.872 269 M HA -0.165 4.337 4.480 0.036 0.000 0.200 269 M C -0.479 175.982 176.300 0.269 0.000 0.582 269 M CA 0.920 56.329 55.300 0.183 0.000 0.706 269 M CB -2.172 30.520 32.600 0.153 0.000 2.560 269 M HN 0.283 nan 8.290 nan 0.000 0.476 270 K N 1.488 122.028 120.400 0.233 0.000 2.276 270 K HA 0.388 4.729 4.320 0.036 0.000 0.283 270 K C 1.170 177.751 176.600 -0.032 0.000 1.044 270 K CA 0.196 56.541 56.287 0.098 0.000 0.944 270 K CB 1.088 33.648 32.500 0.101 0.000 1.012 270 K HN 0.429 nan 8.250 nan 0.000 0.472 271 T N -1.169 113.293 114.554 -0.154 0.000 2.793 271 T HA 0.021 4.393 4.350 0.036 0.000 0.299 271 T C 1.187 175.824 174.700 -0.104 0.000 1.038 271 T CA -0.618 61.416 62.100 -0.110 0.000 0.948 271 T CB 0.428 69.219 68.868 -0.128 0.000 1.231 271 T HN 0.659 nan 8.240 nan 0.000 0.538 272 N N -0.493 118.165 118.700 -0.070 0.000 2.461 272 N HA 0.012 4.774 4.740 0.036 0.000 0.188 272 N C -0.185 175.290 175.510 -0.059 0.000 1.134 272 N CA -0.089 52.930 53.050 -0.052 0.000 0.878 272 N CB -0.352 38.115 38.487 -0.033 0.000 0.972 272 N HN 0.371 nan 8.380 nan 0.000 0.456 273 V N 1.495 121.358 119.914 -0.086 0.000 2.435 273 V HA 0.170 4.311 4.120 0.036 0.000 0.290 273 V C 0.245 176.265 176.094 -0.124 0.000 1.030 273 V CA -0.868 61.393 62.300 -0.065 0.000 0.881 273 V CB 1.673 33.494 31.823 -0.003 0.000 0.983 273 V HN 0.159 nan 8.190 nan 0.000 0.445 274 Q N 2.591 122.346 119.800 -0.073 0.000 2.300 274 Q HA 0.349 4.711 4.340 0.036 0.000 0.280 274 Q C 1.302 177.188 176.000 -0.191 0.000 1.033 274 Q CA 0.936 56.683 55.803 -0.094 0.000 0.903 274 Q CB 0.560 29.349 28.738 0.085 0.000 1.195 274 Q HN 1.186 nan 8.270 nan 0.000 0.386 275 G N 2.027 110.389 108.800 -0.731 0.000 2.179 275 G HA2 -0.271 3.710 3.960 0.036 0.000 0.260 275 G HA3 -0.271 3.710 3.960 0.036 0.000 0.260 275 G C -0.478 174.092 174.900 -0.550 0.000 0.977 275 G CA 0.101 44.686 45.100 -0.858 0.000 0.641 275 G HN 0.456 nan 8.290 nan 0.000 0.533 276 L N 0.856 121.627 121.223 -0.753 0.000 2.325 276 L HA 0.882 5.244 4.340 0.036 0.000 0.281 276 L C -0.662 175.670 176.870 -0.896 0.000 1.004 276 L CA -1.364 53.084 54.840 -0.652 0.000 0.823 276 L CB 0.783 42.675 42.059 -0.278 0.000 1.236 276 L HN 0.040 nan 8.230 nan 0.000 0.415 277 F N 3.403 123.259 119.950 -0.157 0.000 2.611 277 F HA 0.923 5.473 4.527 0.039 0.000 0.324 277 F C 0.186 175.945 175.800 -0.070 0.000 1.061 277 F CA -0.564 57.383 58.000 -0.088 0.000 0.954 277 F CB 1.936 40.893 39.000 -0.071 0.000 1.301 277 F HN 0.574 nan 8.300 nan 0.000 0.482 278 A N 0.700 123.611 122.820 0.152 0.000 2.539 278 A HA 0.976 5.317 4.320 0.036 0.000 0.296 278 A C -1.731 175.908 177.584 0.092 0.000 1.073 278 A CA -0.547 51.540 52.037 0.083 0.000 0.700 278 A CB 1.622 20.646 19.000 0.040 0.000 1.296 278 A HN 1.396 nan 8.150 nan 0.000 0.405 279 A N 0.259 123.124 122.820 0.075 0.000 2.517 279 A HA 0.948 5.290 4.320 0.036 0.000 0.297 279 A C 0.346 177.977 177.584 0.078 0.000 1.050 279 A CA 0.460 52.543 52.037 0.077 0.000 0.694 279 A CB 0.710 19.753 19.000 0.070 0.000 1.277 279 A HN 2.933 nan 8.150 nan 0.000 0.400 280 G N 1.365 110.216 108.800 0.084 0.000 2.466 280 G HA2 -0.074 3.907 3.960 0.036 0.000 0.218 280 G HA3 -0.074 3.907 3.960 0.036 0.000 0.218 280 G C 0.068 175.021 174.900 0.089 0.000 1.237 280 G CA 0.527 45.682 45.100 0.091 0.000 0.954 280 G HN 0.761 nan 8.290 nan 0.000 0.580 281 D N -0.151 120.309 120.400 0.100 0.000 2.348 281 D HA 0.069 4.731 4.640 0.036 0.000 0.216 281 D C 2.240 178.615 176.300 0.124 0.000 0.970 281 D CA 0.647 54.717 54.000 0.116 0.000 0.889 281 D CB 0.098 40.998 40.800 0.167 0.000 0.912 281 D HN 0.339 nan 8.370 nan 0.000 0.524 282 I N 0.800 121.429 120.570 0.097 0.000 2.676 282 I HA -0.085 4.107 4.170 0.036 0.000 0.259 282 I C 0.562 176.713 176.117 0.057 0.000 1.194 282 I CA 0.524 61.872 61.300 0.079 0.000 1.473 282 I CB -0.052 37.982 38.000 0.056 0.000 1.096 282 I HN -0.127 nan 8.210 nan 0.000 0.443 283 R N 1.068 121.599 120.500 0.052 0.000 2.643 283 R HA 0.495 4.857 4.340 0.036 0.000 0.272 283 R C 0.007 176.309 176.300 0.005 0.000 0.995 283 R CA -0.734 55.385 56.100 0.031 0.000 1.032 283 R CB -0.325 30.002 30.300 0.046 0.000 1.126 283 R HN 0.249 nan 8.270 nan 0.000 0.505 284 I N -1.035 119.514 120.570 -0.036 0.000 2.775 284 I HA 0.119 4.311 4.170 0.036 0.000 0.290 284 I C -0.724 175.369 176.117 -0.040 0.000 1.203 284 I CA -0.154 61.042 61.300 -0.172 0.000 1.433 284 I CB -0.366 37.483 38.000 -0.251 0.000 1.354 284 I HN 0.764 nan 8.210 nan 0.000 0.579 285 F N 2.199 122.152 119.950 0.006 0.000 2.988 285 F HA -0.219 4.329 4.527 0.036 0.000 0.287 285 F C 1.231 177.024 175.800 -0.012 0.000 0.781 285 F CA 0.583 58.577 58.000 -0.011 0.000 1.221 285 F CB -2.023 36.964 39.000 -0.022 0.000 1.392 285 F HN 0.844 nan 8.300 nan 0.000 0.425 286 A N 0.195 123.073 122.820 0.097 0.000 2.524 286 A HA 0.427 4.769 4.320 0.036 0.000 0.250 286 A C -0.812 176.800 177.584 0.046 0.000 1.078 286 A CA -0.538 51.543 52.037 0.074 0.000 0.761 286 A CB 0.070 19.101 19.000 0.052 0.000 1.012 286 A HN 0.111 nan 8.150 nan 0.000 0.500 287 P HA -0.012 nan 4.420 nan 0.000 0.229 287 P C -0.324 176.973 177.300 -0.006 0.000 1.160 287 P CA 0.525 63.636 63.100 0.018 0.000 0.777 287 P CB -0.022 31.695 31.700 0.028 0.000 0.814 288 K N -0.959 119.450 120.400 0.015 0.000 3.335 288 K HA -0.111 4.230 4.320 0.036 0.000 0.271 288 K C -0.452 176.173 176.600 0.042 0.000 1.105 288 K CA 0.275 56.574 56.287 0.020 0.000 0.799 288 K CB -1.695 30.782 32.500 -0.038 0.000 1.309 288 K HN 0.276 nan 8.250 nan 0.000 0.469 289 Q N -0.333 119.507 119.800 0.067 0.000 2.423 289 Q HA 0.283 4.644 4.340 0.036 0.000 0.278 289 Q C 1.257 177.341 176.000 0.140 0.000 1.097 289 Q CA -0.613 55.243 55.803 0.088 0.000 0.809 289 Q CB 2.139 30.924 28.738 0.078 0.000 1.391 289 Q HN 0.006 nan 8.270 nan 0.000 0.428 290 V N 1.088 121.107 119.914 0.175 0.000 2.287 290 V HA -0.211 3.931 4.120 0.036 0.000 0.248 290 V C 2.068 178.425 176.094 0.438 0.000 1.053 290 V CA 2.104 64.561 62.300 0.261 0.000 1.027 290 V CB -0.429 31.535 31.823 0.235 0.000 0.646 290 V HN 0.657 nan 8.190 nan 0.000 0.447 291 V N -0.727 119.473 119.914 0.478 0.000 2.407 291 V HA -0.280 3.862 4.120 0.036 0.000 0.248 291 V C 2.390 178.623 176.094 0.232 0.000 1.055 291 V CA 2.629 65.161 62.300 0.387 0.000 1.049 291 V CB -0.335 31.522 31.823 0.056 0.000 0.662 291 V HN 0.750 nan 8.190 nan 0.000 0.455 292 C N 0.145 119.547 119.300 0.170 0.000 2.446 292 C HA 0.026 4.508 4.460 0.036 0.000 0.277 292 C C 3.037 178.108 174.990 0.135 0.000 1.275 292 C CA 0.755 59.847 59.018 0.122 0.000 1.727 292 C CB -1.498 26.299 27.740 0.094 0.000 2.010 292 C HN 0.693 nan 8.230 nan 0.000 0.486 293 A N 0.867 123.782 122.820 0.158 0.000 1.902 293 A HA 0.024 4.365 4.320 0.036 0.000 0.217 293 A C 2.383 180.075 177.584 0.180 0.000 1.181 293 A CA 2.194 54.322 52.037 0.152 0.000 0.623 293 A CB -0.979 18.106 19.000 0.143 0.000 0.818 293 A HN 0.578 nan 8.150 nan 0.000 0.443 294 A N -0.752 122.231 122.820 0.271 0.000 1.902 294 A HA -0.129 4.213 4.320 0.036 0.000 0.217 294 A C 2.499 180.171 177.584 0.148 0.000 1.181 294 A CA 2.283 54.507 52.037 0.311 0.000 0.623 294 A CB -0.996 18.314 19.000 0.517 0.000 0.818 294 A HN 0.625 nan 8.150 nan 0.000 0.443 295 S N -0.261 115.506 115.700 0.111 0.000 2.356 295 S HA -0.202 4.289 4.470 0.036 0.000 0.223 295 S C 1.692 176.283 174.600 -0.014 0.000 1.032 295 S CA 1.791 59.999 58.200 0.014 0.000 1.005 295 S CB -0.553 62.667 63.200 0.032 0.000 0.867 295 S HN 0.550 nan 8.310 nan 0.000 0.449 296 D N 0.825 121.250 120.400 0.042 0.000 2.123 296 D HA -0.031 4.631 4.640 0.036 0.000 0.196 296 D C 2.108 178.415 176.300 0.012 0.000 0.992 296 D CA 1.389 55.415 54.000 0.044 0.000 0.833 296 D CB -1.079 39.766 40.800 0.076 0.000 0.954 296 D HN 0.538 nan 8.370 nan 0.000 0.455 297 G N 0.600 109.415 108.800 0.025 0.000 2.418 297 G HA2 -0.176 3.806 3.960 0.036 0.000 0.217 297 G HA3 -0.176 3.806 3.960 0.036 0.000 0.217 297 G C 1.724 176.576 174.900 -0.080 0.000 1.158 297 G CA 1.305 46.413 45.100 0.015 0.000 0.771 297 G HN 0.403 nan 8.290 nan 0.000 0.545 298 A N 0.427 123.116 122.820 -0.218 0.000 1.883 298 A HA -0.071 4.271 4.320 0.036 0.000 0.217 298 A C 2.546 179.900 177.584 -0.385 0.000 1.186 298 A CA 2.618 54.283 52.037 -0.619 0.000 0.624 298 A CB -1.091 17.250 19.000 -1.099 0.000 0.822 298 A HN 0.310 nan 8.150 nan 0.000 0.444 299 T N 0.299 114.718 114.554 -0.225 0.000 2.708 299 T HA -0.021 4.351 4.350 0.036 0.000 0.266 299 T C 2.233 176.867 174.700 -0.111 0.000 1.037 299 T CA 1.693 63.719 62.100 -0.124 0.000 1.146 299 T CB -0.519 68.326 68.868 -0.038 0.000 0.865 299 T HN 0.618 nan 8.240 nan 0.000 0.435 300 A N 1.491 124.253 122.820 -0.096 0.000 1.902 300 A HA 0.139 4.481 4.320 0.036 0.000 0.217 300 A C 2.650 180.062 177.584 -0.286 0.000 1.181 300 A CA 1.865 53.810 52.037 -0.153 0.000 0.623 300 A CB -1.115 17.863 19.000 -0.035 0.000 0.818 300 A HN 0.512 nan 8.150 nan 0.000 0.443 301 A N -0.341 122.379 122.820 -0.166 0.000 1.933 301 A HA -0.018 4.324 4.320 0.036 0.000 0.218 301 A C 2.149 179.657 177.584 -0.127 0.000 1.175 301 A CA 1.462 53.425 52.037 -0.122 0.000 0.628 301 A CB -0.568 18.437 19.000 0.009 0.000 0.814 301 A HN 0.476 nan 8.150 nan 0.000 0.444 302 L N -0.546 120.611 121.223 -0.110 0.000 2.093 302 L HA -0.140 4.221 4.340 0.036 0.000 0.208 302 L C 2.808 179.612 176.870 -0.109 0.000 1.085 302 L CA 1.347 56.146 54.840 -0.069 0.000 0.755 302 L CB -0.390 41.643 42.059 -0.043 0.000 0.904 302 L HN 0.307 nan 8.230 nan 0.000 0.435 303 S N -0.556 115.020 115.700 -0.206 0.000 2.368 303 S HA -0.139 4.352 4.470 0.036 0.000 0.224 303 S C 2.066 176.418 174.600 -0.414 0.000 1.029 303 S CA 1.070 59.112 58.200 -0.263 0.000 0.988 303 S CB -0.190 62.829 63.200 -0.302 0.000 0.838 303 S HN 0.146 nan 8.310 nan 0.000 0.462 304 V N 2.117 121.628 119.914 -0.671 0.000 2.287 304 V HA -0.200 3.942 4.120 0.036 0.000 0.248 304 V C 2.047 178.123 176.094 -0.030 0.000 1.053 304 V CA 1.647 63.721 62.300 -0.377 0.000 1.027 304 V CB -0.632 31.011 31.823 -0.300 0.000 0.646 304 V HN 0.443 nan 8.190 nan 0.000 0.447 305 I N -0.331 120.207 120.570 -0.054 0.000 2.179 305 I HA -0.230 3.962 4.170 0.036 0.000 0.242 305 I C 2.590 178.722 176.117 0.024 0.000 1.088 305 I CA 1.647 62.946 61.300 -0.003 0.000 1.357 305 I CB -0.426 37.565 38.000 -0.016 0.000 1.051 305 I HN 0.232 nan 8.210 nan 0.000 0.409 306 S N -0.135 115.589 115.700 0.039 0.000 2.370 306 S HA -0.262 4.230 4.470 0.036 0.000 0.226 306 S C 1.972 176.657 174.600 0.141 0.000 1.033 306 S CA 1.540 59.789 58.200 0.082 0.000 1.011 306 S CB -0.503 62.759 63.200 0.103 0.000 0.852 306 S HN 0.458 nan 8.310 nan 0.000 0.457 307 Y N 2.118 122.476 120.300 0.097 0.000 2.145 307 Y HA -0.074 4.494 4.550 0.031 0.000 0.286 307 Y C 1.834 177.811 175.900 0.129 0.000 1.145 307 Y CA 1.344 59.550 58.100 0.178 0.000 1.148 307 Y CB -0.426 38.226 38.460 0.320 0.000 0.981 307 Y HN 0.146 nan 8.280 nan 0.000 0.507 308 L N 0.012 121.278 121.223 0.072 0.000 2.275 308 L HA -0.157 4.205 4.340 0.036 0.000 0.215 308 L C 2.194 178.986 176.870 -0.130 0.000 1.119 308 L CA 1.177 55.996 54.840 -0.034 0.000 0.790 308 L CB -0.503 41.602 42.059 0.077 0.000 0.919 308 L HN 0.284 nan 8.230 nan 0.000 0.443 309 E N -0.980 119.121 120.200 -0.165 0.000 2.085 309 E HA -0.134 4.238 4.350 0.036 0.000 0.194 309 E C 0.433 176.723 176.600 -0.516 0.000 0.994 309 E CA 0.974 57.163 56.400 -0.352 0.000 0.801 309 E CB 0.111 29.543 29.700 -0.448 0.000 0.743 309 E HN 0.499 nan 8.360 nan 0.000 0.453 310 H N 0.000 119.007 119.070 -0.106 0.000 2.539 310 H HA 0.000 4.581 4.556 0.042 0.000 0.296 310 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 310 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496