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 1rxo_1_H DATA FIRST_RESID 9 DATA SEQUENCE ASVGFKAGVK DYKLTYYTPE YETLDTDILA AFRVSPQPGV PPEEAGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTNLD RYKGRCYHIE PVAGEENQYI CYVAYPLDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPVAYVKTF QGPPHGIQVE DATA SEQUENCE RDKLNKYGRP LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFCAEALYKA QAETGEIKGH YLNATAGTCE DMMKRAVFAR DATA SEQUENCE ELGVPIVMHD YLTGGFTANT TLSHYCRDNG LLLHIHRAMH AVIDRQKNHG DATA SEQUENCE MHFRVLAKAL RLSGGDHIHS GTVVGKLEGE RDITLGFVDL LRDDYTEKDR DATA SEQUENCE SRGIYFTQSW VSTPGVLPVA SGGIHVWHMP ALTEIFGDDS VLQFGGGTLG DATA SEQUENCE HPWGNAPGAV ANRVALEACV QARNEGRDLA REGNTIIREA TKWSPELAAA DATA SEQUENCE CEVWK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.597 177.584 0.022 0.000 1.274 9 A CA 0.000 52.046 52.037 0.015 0.000 0.836 9 A CB 0.000 19.009 19.000 0.015 0.000 0.831 10 S N -2.351 113.365 115.700 0.026 0.000 3.051 10 S HA 0.058 4.604 4.470 0.126 0.000 0.670 10 S C 0.424 175.063 174.600 0.064 0.000 2.885 10 S CA 1.575 59.799 58.200 0.040 0.000 3.049 10 S CB -0.753 62.467 63.200 0.034 0.000 0.315 10 S HN 2.357 nan 8.310 nan 0.000 1.696 11 V N -1.151 118.812 119.914 0.082 0.000 3.101 11 V HA 0.921 5.117 4.120 0.126 0.000 0.311 11 V C 0.705 176.867 176.094 0.114 0.000 1.536 11 V CA -0.328 62.047 62.300 0.125 0.000 1.004 11 V CB 1.009 32.950 31.823 0.197 0.000 1.040 11 V HN 2.127 nan 8.190 nan 0.000 0.480 12 G N -1.144 107.749 108.800 0.154 0.000 3.937 12 G HA2 0.238 4.273 3.960 0.126 0.000 0.232 12 G HA3 0.238 4.273 3.960 0.126 0.000 0.232 12 G C -0.318 174.680 174.900 0.163 0.000 3.605 12 G CA 0.119 45.289 45.100 0.117 0.000 0.702 12 G HN 0.900 nan 8.290 nan 0.000 0.296 13 F N 1.527 121.501 119.950 0.041 0.000 2.980 13 F HA -0.260 4.343 4.527 0.126 0.000 0.304 13 F C 1.478 177.295 175.800 0.029 0.000 1.390 13 F CA 2.644 60.674 58.000 0.050 0.000 1.398 13 F CB -0.061 38.983 39.000 0.073 0.000 0.777 13 F HN 0.481 nan 8.300 nan 0.000 0.631 14 K N -0.076 119.965 120.400 -0.599 0.000 6.402 14 K HA -0.062 4.333 4.320 0.126 0.000 0.650 14 K C -0.363 175.691 176.600 -0.912 0.000 1.670 14 K CA 0.414 56.345 56.287 -0.595 0.000 1.619 14 K CB -1.431 30.920 32.500 -0.249 0.000 1.825 14 K HN 0.795 nan 8.250 nan 0.000 0.338 15 A N 1.864 124.028 122.820 -1.094 0.000 2.429 15 A HA 0.624 5.020 4.320 0.126 0.000 0.242 15 A C 0.907 178.308 177.584 -0.305 0.000 1.088 15 A CA 1.002 52.615 52.037 -0.707 0.000 0.784 15 A CB 0.553 19.341 19.000 -0.353 0.000 1.038 15 A HN 1.382 nan 8.150 nan 0.000 0.501 16 G N -1.532 107.162 108.800 -0.177 0.000 2.316 16 G HA2 0.376 4.411 3.960 0.126 0.000 0.468 16 G HA3 0.376 4.411 3.960 0.126 0.000 0.468 16 G C 0.283 175.124 174.900 -0.098 0.000 1.523 16 G CA 0.236 45.268 45.100 -0.113 0.000 0.972 16 G HN 1.895 nan 8.290 nan 0.000 0.667 17 V N 1.182 121.061 119.914 -0.059 0.000 2.227 17 V HA 0.063 4.258 4.120 0.126 0.000 0.249 17 V C 1.439 177.509 176.094 -0.039 0.000 1.046 17 V CA 3.888 66.167 62.300 -0.035 0.000 1.015 17 V CB -0.938 30.914 31.823 0.048 0.000 0.648 17 V HN 2.010 nan 8.190 nan 0.000 0.460 18 K N -0.956 119.428 120.400 -0.026 0.000 3.856 18 K HA -0.177 4.218 4.320 0.126 0.000 0.880 18 K C -0.680 175.893 176.600 -0.045 0.000 2.332 18 K CA 0.753 57.029 56.287 -0.019 0.000 1.426 18 K CB -1.079 31.423 32.500 0.003 0.000 2.671 18 K HN 0.788 nan 8.250 nan 0.000 0.198 19 D N 0.258 120.646 120.400 -0.020 0.000 2.646 19 D HA 0.238 4.954 4.640 0.126 0.000 0.245 19 D C 0.251 176.599 176.300 0.079 0.000 1.099 19 D CA -0.449 53.528 54.000 -0.039 0.000 0.849 19 D CB 0.681 41.483 40.800 0.003 0.000 1.448 19 D HN 0.346 nan 8.370 nan 0.000 0.489 20 Y N 2.990 123.372 120.300 0.136 0.000 2.337 20 Y HA -0.097 4.528 4.550 0.126 0.000 0.247 20 Y C 2.341 178.353 175.900 0.186 0.000 1.036 20 Y CA 0.463 58.696 58.100 0.222 0.000 1.041 20 Y CB -0.783 37.788 38.460 0.184 0.000 1.021 20 Y HN 0.454 nan 8.280 nan 0.000 0.473 21 K N -0.874 119.750 120.400 0.374 0.000 4.389 21 K HA -0.291 4.105 4.320 0.126 0.000 0.336 21 K C 0.414 177.142 176.600 0.212 0.000 0.673 21 K CA 1.956 58.385 56.287 0.237 0.000 1.208 21 K CB -1.649 30.939 32.500 0.147 0.000 0.819 21 K HN 0.167 nan 8.250 nan 0.000 0.767 22 L N 2.630 123.939 121.223 0.144 0.000 2.485 22 L HA 0.007 4.422 4.340 0.126 0.000 0.279 22 L C 1.035 177.921 176.870 0.027 0.000 1.124 22 L CA 1.393 56.282 54.840 0.082 0.000 0.888 22 L CB 0.175 42.268 42.059 0.056 0.000 1.217 22 L HN 0.785 nan 8.230 nan 0.000 0.464 23 T N 1.411 115.931 114.554 -0.057 0.000 5.363 23 T HA -0.135 4.290 4.350 0.126 0.000 0.267 23 T C 0.801 175.215 174.700 -0.476 0.000 2.216 23 T CA -0.078 61.837 62.100 -0.308 0.000 3.802 23 T CB -0.651 67.933 68.868 -0.475 0.000 0.258 23 T HN 0.387 nan 8.240 nan 0.000 0.376 24 Y N -0.194 120.114 120.300 0.013 0.000 2.442 24 Y HA 0.539 5.164 4.550 0.126 0.000 0.250 24 Y C 0.308 176.235 175.900 0.046 0.000 1.113 24 Y CA -0.555 57.528 58.100 -0.029 0.000 1.273 24 Y CB 0.577 38.973 38.460 -0.106 0.000 1.138 24 Y HN 0.406 nan 8.280 nan 0.000 0.522 25 Y N 1.415 121.761 120.300 0.077 0.000 2.434 25 Y HA 0.431 5.056 4.550 0.126 0.000 0.341 25 Y C -0.345 175.583 175.900 0.046 0.000 0.965 25 Y CA -1.217 56.914 58.100 0.052 0.000 1.205 25 Y CB 0.752 39.236 38.460 0.039 0.000 1.121 25 Y HN -0.144 nan 8.280 nan 0.000 0.507 26 T N 9.206 123.588 114.554 -0.286 0.000 3.427 26 T HA 0.175 4.601 4.350 0.126 0.000 0.306 26 T C -1.954 172.632 174.700 -0.189 0.000 1.733 26 T CA -1.007 60.968 62.100 -0.209 0.000 1.599 26 T CB 0.589 69.416 68.868 -0.068 0.000 0.964 26 T HN 0.493 nan 8.240 nan 0.000 0.701 27 P HA -0.136 nan 4.420 nan 0.000 0.226 27 P C 1.202 178.501 177.300 -0.002 0.000 1.146 27 P CA 1.025 63.988 63.100 -0.228 0.000 0.773 27 P CB 0.407 31.897 31.700 -0.349 0.000 0.772 28 E N -1.008 119.186 120.200 -0.009 0.000 2.474 28 E HA -0.097 4.328 4.350 0.126 0.000 0.194 28 E C 0.370 177.000 176.600 0.051 0.000 1.041 28 E CA -0.556 55.856 56.400 0.021 0.000 0.874 28 E CB -1.027 28.671 29.700 -0.004 0.000 0.914 28 E HN 0.209 nan 8.360 nan 0.000 0.498 29 Y N 2.678 122.963 120.300 -0.024 0.000 2.717 29 Y HA 0.008 4.633 4.550 0.126 0.000 0.330 29 Y C -0.055 175.789 175.900 -0.093 0.000 1.217 29 Y CA 0.193 58.263 58.100 -0.050 0.000 1.506 29 Y CB 0.482 38.926 38.460 -0.027 0.000 1.268 29 Y HN -0.082 nan 8.280 nan 0.000 0.561 30 E N 4.105 123.821 120.200 -0.806 0.000 2.113 30 E HA 0.179 4.605 4.350 0.126 0.000 0.273 30 E C -0.495 175.437 176.600 -1.113 0.000 0.924 30 E CA -0.693 55.302 56.400 -0.675 0.000 0.764 30 E CB 0.743 30.196 29.700 -0.412 0.000 1.104 30 E HN 0.748 nan 8.360 nan 0.000 0.406 31 T N 1.273 115.339 114.554 -0.813 0.000 2.926 31 T HA 0.233 4.659 4.350 0.126 0.000 0.307 31 T C 0.449 174.943 174.700 -0.342 0.000 1.059 31 T CA -0.468 61.282 62.100 -0.583 0.000 1.122 31 T CB 0.458 69.079 68.868 -0.411 0.000 0.972 31 T HN 0.262 nan 8.240 nan 0.000 0.545 32 L N 2.013 123.126 121.223 -0.182 0.000 2.379 32 L HA 0.338 4.754 4.340 0.126 0.000 0.269 32 L C 1.052 177.877 176.870 -0.074 0.000 1.084 32 L CA -0.990 53.786 54.840 -0.107 0.000 0.802 32 L CB 0.702 42.738 42.059 -0.038 0.000 1.175 32 L HN 0.645 nan 8.230 nan 0.000 0.448 33 D N -0.190 120.173 120.400 -0.061 0.000 2.350 33 D HA -0.109 4.607 4.640 0.126 0.000 0.216 33 D C 1.789 178.070 176.300 -0.033 0.000 0.968 33 D CA 1.268 55.241 54.000 -0.045 0.000 0.894 33 D CB 0.128 40.908 40.800 -0.033 0.000 0.909 33 D HN 0.729 nan 8.370 nan 0.000 0.520 34 T N -2.727 111.815 114.554 -0.020 0.000 3.081 34 T HA 0.029 4.455 4.350 0.126 0.000 0.250 34 T C 0.576 175.275 174.700 -0.001 0.000 1.100 34 T CA -0.428 61.671 62.100 -0.002 0.000 1.038 34 T CB 0.345 69.222 68.868 0.014 0.000 0.962 34 T HN -0.213 nan 8.240 nan 0.000 0.516 35 D N 1.495 121.894 120.400 -0.002 0.000 2.372 35 D HA 0.311 5.026 4.640 0.126 0.000 0.243 35 D C 0.029 176.311 176.300 -0.031 0.000 1.121 35 D CA -0.334 53.681 54.000 0.026 0.000 0.898 35 D CB 0.911 41.741 40.800 0.049 0.000 1.202 35 D HN 0.329 nan 8.370 nan 0.000 0.428 36 I N 2.345 122.918 120.570 0.005 0.000 2.331 36 I HA 0.184 4.430 4.170 0.126 0.000 0.292 36 I C -0.032 176.120 176.117 0.058 0.000 0.998 36 I CA -0.540 60.702 61.300 -0.095 0.000 1.267 36 I CB 0.674 38.485 38.000 -0.315 0.000 1.386 36 I HN 0.040 nan 8.210 nan 0.000 0.476 37 L N 6.160 127.298 121.223 -0.141 0.000 2.325 37 L HA 0.764 5.180 4.340 0.126 0.000 0.278 37 L C 0.001 176.765 176.870 -0.176 0.000 1.023 37 L CA -0.591 54.164 54.840 -0.142 0.000 0.811 37 L CB 1.755 43.524 42.059 -0.482 0.000 1.249 37 L HN 0.624 nan 8.230 nan 0.000 0.431 38 A N 2.183 125.112 122.820 0.183 0.000 2.371 38 A HA 0.862 5.257 4.320 0.126 0.000 0.311 38 A C -0.651 177.056 177.584 0.205 0.000 1.068 38 A CA -0.545 51.571 52.037 0.132 0.000 0.744 38 A CB 1.711 20.751 19.000 0.066 0.000 1.239 38 A HN 0.745 nan 8.150 nan 0.000 0.435 39 A N 1.963 124.793 122.820 0.015 0.000 2.277 39 A HA 0.709 5.105 4.320 0.126 0.000 0.318 39 A C -1.067 176.243 177.584 -0.457 0.000 1.339 39 A CA -0.271 51.536 52.037 -0.384 0.000 0.875 39 A CB -0.252 18.305 19.000 -0.738 0.000 1.158 39 A HN 0.612 nan 8.150 nan 0.000 0.514 40 F N 1.296 121.078 119.950 -0.280 0.000 2.421 40 F HA 0.481 5.083 4.527 0.126 0.000 0.337 40 F C 0.998 176.670 175.800 -0.214 0.000 1.105 40 F CA -0.327 57.548 58.000 -0.209 0.000 1.049 40 F CB 1.617 40.514 39.000 -0.171 0.000 1.139 40 F HN 0.585 nan 8.300 nan 0.000 0.479 41 R N 3.549 124.070 120.500 0.035 0.000 2.205 41 R HA 0.521 4.936 4.340 0.126 0.000 0.342 41 R C -1.669 174.653 176.300 0.036 0.000 1.058 41 R CA -0.261 55.848 56.100 0.014 0.000 0.904 41 R CB 0.398 30.705 30.300 0.010 0.000 1.089 41 R HN 0.541 nan 8.270 nan 0.000 0.471 42 V N 3.406 123.347 119.914 0.045 0.000 2.427 42 V HA 0.265 4.461 4.120 0.126 0.000 0.286 42 V C -0.117 176.025 176.094 0.080 0.000 1.034 42 V CA -0.533 61.785 62.300 0.029 0.000 0.893 42 V CB 1.811 33.635 31.823 0.002 0.000 0.982 42 V HN 0.716 nan 8.190 nan 0.000 0.452 43 S N 6.717 122.452 115.700 0.058 0.000 2.516 43 S HA 0.443 4.989 4.470 0.126 0.000 0.268 43 S C -2.560 172.080 174.600 0.067 0.000 1.251 43 S CA -0.995 57.246 58.200 0.069 0.000 1.153 43 S CB 1.101 64.336 63.200 0.058 0.000 1.009 43 S HN 0.584 nan 8.310 nan 0.000 0.479 44 P HA 0.167 nan 4.420 nan 0.000 0.274 44 P C -0.142 177.183 177.300 0.041 0.000 1.237 44 P CA -0.578 62.556 63.100 0.058 0.000 0.793 44 P CB 0.491 32.228 31.700 0.061 0.000 0.977 45 Q N 1.280 121.090 119.800 0.016 0.000 2.417 45 Q HA 0.203 4.619 4.340 0.126 0.000 0.241 45 Q C -2.047 173.958 176.000 0.009 0.000 1.008 45 Q CA -1.475 54.328 55.803 0.001 0.000 0.901 45 Q CB -0.867 27.856 28.738 -0.026 0.000 1.259 45 Q HN 0.320 nan 8.270 nan 0.000 0.489 46 P HA 0.057 nan 4.420 nan 0.000 0.267 46 P C 0.430 177.731 177.300 0.002 0.000 1.205 46 P CA 0.934 64.040 63.100 0.009 0.000 0.765 46 P CB 0.395 32.097 31.700 0.004 0.000 0.828 47 G N 1.541 110.345 108.800 0.006 0.000 2.232 47 G HA2 -0.199 3.836 3.960 0.126 0.000 0.226 47 G HA3 -0.199 3.836 3.960 0.126 0.000 0.226 47 G C -0.033 174.864 174.900 -0.006 0.000 0.996 47 G CA -0.271 44.829 45.100 -0.001 0.000 0.626 47 G HN 0.510 nan 8.290 nan 0.000 0.509 48 V N 4.315 124.227 119.914 -0.005 0.000 2.385 48 V HA 0.454 4.649 4.120 0.126 0.000 0.269 48 V C -1.143 174.929 176.094 -0.036 0.000 1.043 48 V CA -1.221 61.070 62.300 -0.014 0.000 0.906 48 V CB 1.238 33.059 31.823 -0.004 0.000 0.995 48 V HN 0.289 nan 8.190 nan 0.000 0.467 49 P HA 0.218 nan 4.420 nan 0.000 0.274 49 P C -2.044 175.118 177.300 -0.230 0.000 1.237 49 P CA -1.632 61.395 63.100 -0.122 0.000 0.793 49 P CB 0.576 32.213 31.700 -0.106 0.000 0.977 50 P HA -0.211 nan 4.420 nan 0.000 0.215 50 P C 1.082 178.073 177.300 -0.514 0.000 1.157 50 P CA 1.787 64.482 63.100 -0.675 0.000 0.874 50 P CB 0.080 31.054 31.700 -1.210 0.000 0.790 51 E N 0.010 119.901 120.200 -0.516 0.000 2.110 51 E HA -0.177 4.249 4.350 0.126 0.000 0.193 51 E C 2.205 178.568 176.600 -0.395 0.000 0.988 51 E CA 1.073 57.054 56.400 -0.699 0.000 0.804 51 E CB -0.713 28.586 29.700 -0.667 0.000 0.745 51 E HN 0.464 nan 8.360 nan 0.000 0.458 52 E N 0.025 120.091 120.200 -0.223 0.000 2.072 52 E HA -0.152 4.273 4.350 0.126 0.000 0.191 52 E C 1.980 178.548 176.600 -0.054 0.000 0.985 52 E CA 0.929 57.282 56.400 -0.079 0.000 0.801 52 E CB -0.077 29.598 29.700 -0.041 0.000 0.750 52 E HN 0.266 nan 8.360 nan 0.000 0.452 53 A N 0.676 123.432 122.820 -0.106 0.000 1.877 53 A HA -0.103 4.293 4.320 0.126 0.000 0.216 53 A C 2.415 179.919 177.584 -0.132 0.000 1.186 53 A CA 1.765 53.755 52.037 -0.079 0.000 0.620 53 A CB -1.276 17.668 19.000 -0.093 0.000 0.822 53 A HN 0.443 nan 8.150 nan 0.000 0.443 54 G N -0.521 108.169 108.800 -0.184 0.000 2.440 54 G HA2 -0.018 4.017 3.960 0.126 0.000 0.218 54 G HA3 -0.018 4.017 3.960 0.126 0.000 0.218 54 G C 1.739 176.570 174.900 -0.116 0.000 1.154 54 G CA 1.535 46.539 45.100 -0.159 0.000 0.767 54 G HN 0.833 nan 8.290 nan 0.000 0.552 55 A N 1.036 123.816 122.820 -0.067 0.000 1.933 55 A HA 0.295 4.690 4.320 0.126 0.000 0.218 55 A C 2.788 180.263 177.584 -0.181 0.000 1.175 55 A CA 2.163 54.208 52.037 0.012 0.000 0.628 55 A CB -0.662 18.421 19.000 0.138 0.000 0.814 55 A HN 0.758 nan 8.150 nan 0.000 0.444 56 A N -0.548 122.170 122.820 -0.171 0.000 1.898 56 A HA 0.030 4.425 4.320 0.126 0.000 0.216 56 A C 2.204 179.441 177.584 -0.578 0.000 1.181 56 A CA 1.665 53.495 52.037 -0.346 0.000 0.620 56 A CB -0.880 18.078 19.000 -0.071 0.000 0.819 56 A HN 0.371 nan 8.150 nan 0.000 0.442 57 V N -0.073 119.577 119.914 -0.440 0.000 2.343 57 V HA -0.261 3.935 4.120 0.126 0.000 0.247 57 V C 3.038 178.838 176.094 -0.489 0.000 1.051 57 V CA 1.992 63.967 62.300 -0.543 0.000 1.036 57 V CB -1.229 30.224 31.823 -0.617 0.000 0.654 57 V HN 0.616 nan 8.190 nan 0.000 0.451 58 A N -0.083 122.500 122.820 -0.395 0.000 1.873 58 A HA -0.062 4.333 4.320 0.126 0.000 0.215 58 A C 2.432 179.693 177.584 -0.538 0.000 1.186 58 A CA 2.018 53.861 52.037 -0.323 0.000 0.616 58 A CB -0.828 18.076 19.000 -0.160 0.000 0.823 58 A HN 0.550 nan 8.150 nan 0.000 0.442 59 A N -0.377 121.821 122.820 -1.035 0.000 1.877 59 A HA -0.131 4.264 4.320 0.126 0.000 0.216 59 A C 1.818 178.848 177.584 -0.923 0.000 1.186 59 A CA 1.672 52.720 52.037 -1.648 0.000 0.620 59 A CB -0.449 17.055 19.000 -2.493 0.000 0.822 59 A HN 0.409 nan 8.150 nan 0.000 0.443 60 E N 0.538 120.262 120.200 -0.793 0.000 2.409 60 E HA -0.067 4.359 4.350 0.126 0.000 0.198 60 E C 1.424 177.856 176.600 -0.279 0.000 1.024 60 E CA 1.099 57.181 56.400 -0.531 0.000 0.861 60 E CB -0.264 29.023 29.700 -0.688 0.000 0.788 60 E HN 0.720 nan 8.360 nan 0.000 0.521 61 S N -1.274 114.299 115.700 -0.211 0.000 2.663 61 S HA 0.254 4.800 4.470 0.126 0.000 0.243 61 S C 0.902 175.552 174.600 0.083 0.000 1.009 61 S CA 0.139 58.340 58.200 0.001 0.000 0.988 61 S CB 0.255 63.550 63.200 0.157 0.000 0.896 61 S HN 0.130 nan 8.310 nan 0.000 0.502 62 S N 1.227 116.904 115.700 -0.037 0.000 4.084 62 S HA 0.220 4.765 4.470 0.126 0.000 0.204 62 S C 1.095 175.668 174.600 -0.045 0.000 1.203 62 S CA 0.404 58.609 58.200 0.009 0.000 1.278 62 S CB -0.273 62.981 63.200 0.089 0.000 1.884 62 S HN 0.433 nan 8.310 nan 0.000 0.706 63 T N 0.176 114.726 114.554 -0.007 0.000 3.107 63 T HA 0.384 4.809 4.350 0.126 0.000 0.249 63 T C 0.972 175.683 174.700 0.018 0.000 1.096 63 T CA 0.382 62.503 62.100 0.035 0.000 1.012 63 T CB -0.893 68.058 68.868 0.138 0.000 0.977 63 T HN 0.947 nan 8.240 nan 0.000 0.527 64 G N 1.037 109.711 108.800 -0.209 0.000 2.313 64 G HA2 0.407 4.443 3.960 0.126 0.000 0.250 64 G HA3 0.407 4.443 3.960 0.126 0.000 0.250 64 G C -0.383 174.565 174.900 0.080 0.000 1.281 64 G CA -0.140 44.835 45.100 -0.208 0.000 0.917 64 G HN 0.362 nan 8.290 nan 0.000 0.501 65 T N 2.598 117.296 114.554 0.240 0.000 2.912 65 T HA 0.424 4.849 4.350 0.126 0.000 0.288 65 T C 1.131 175.970 174.700 0.231 0.000 1.030 65 T CA -0.878 61.326 62.100 0.173 0.000 1.020 65 T CB 0.733 69.615 68.868 0.025 0.000 1.056 65 T HN 0.665 nan 8.240 nan 0.000 0.480 66 W N 2.954 124.338 121.300 0.140 0.000 2.678 66 W HA 0.244 4.979 4.660 0.126 0.000 0.256 66 W C 0.075 176.627 176.519 0.056 0.000 1.280 66 W CA 0.173 57.571 57.345 0.088 0.000 1.345 66 W CB -0.679 28.831 29.460 0.084 0.000 1.118 66 W HN 0.587 nan 8.180 nan 0.000 0.629 67 T N 1.053 115.181 114.554 -0.709 0.000 2.982 67 T HA 0.256 4.682 4.350 0.126 0.000 0.321 67 T C -0.532 173.958 174.700 -0.351 0.000 1.229 67 T CA -0.367 61.344 62.100 -0.650 0.000 1.044 67 T CB 1.601 69.684 68.868 -1.308 0.000 1.184 67 T HN -0.203 nan 8.240 nan 0.000 0.477 68 T N 3.147 117.625 114.554 -0.126 0.000 2.908 68 T HA 0.380 4.806 4.350 0.126 0.000 0.301 68 T C 0.291 175.099 174.700 0.181 0.000 1.019 68 T CA -0.105 62.035 62.100 0.066 0.000 1.152 68 T CB -0.086 68.878 68.868 0.161 0.000 0.966 68 T HN 0.684 nan 8.240 nan 0.000 0.540 69 V N 3.012 122.976 119.914 0.083 0.000 2.604 69 V HA 0.483 4.679 4.120 0.126 0.000 0.305 69 V C 1.105 176.994 176.094 -0.342 0.000 1.043 69 V CA -1.253 60.989 62.300 -0.096 0.000 0.888 69 V CB 1.521 33.218 31.823 -0.210 0.000 0.995 69 V HN 1.045 nan 8.190 nan 0.000 0.429 70 W N 2.599 123.361 121.300 -0.895 0.000 2.392 70 W HA -0.120 4.616 4.660 0.126 0.000 0.279 70 W C 1.405 177.676 176.519 -0.413 0.000 1.225 70 W CA 1.614 58.353 57.345 -1.011 0.000 1.233 70 W CB -1.632 27.090 29.460 -1.230 0.000 1.122 70 W HN 0.773 nan 8.180 nan 0.000 0.561 71 T N -0.936 112.964 114.554 -1.090 0.000 2.977 71 T HA -0.209 4.217 4.350 0.126 0.000 0.271 71 T C 1.038 175.499 174.700 -0.399 0.000 1.105 71 T CA 1.601 63.137 62.100 -0.940 0.000 1.116 71 T CB -0.619 67.639 68.868 -1.016 0.000 0.878 71 T HN -0.080 nan 8.240 nan 0.000 0.509 72 D N 1.933 122.171 120.400 -0.271 0.000 2.221 72 D HA 0.010 4.725 4.640 0.126 0.000 0.204 72 D C 2.228 178.492 176.300 -0.060 0.000 0.982 72 D CA 1.154 55.078 54.000 -0.126 0.000 0.857 72 D CB -0.814 39.948 40.800 -0.063 0.000 0.934 72 D HN 0.612 nan 8.370 nan 0.000 0.475 73 G N -0.165 108.612 108.800 -0.039 0.000 2.679 73 G HA2 -0.070 3.966 3.960 0.126 0.000 0.212 73 G HA3 -0.070 3.966 3.960 0.126 0.000 0.212 73 G C 1.317 176.229 174.900 0.020 0.000 1.137 73 G CA -0.042 45.070 45.100 0.020 0.000 0.787 73 G HN 0.281 nan 8.290 nan 0.000 0.534 74 L N 0.690 121.900 121.223 -0.020 0.000 2.591 74 L HA 0.209 4.624 4.340 0.126 0.000 0.228 74 L C 0.833 177.698 176.870 -0.010 0.000 1.133 74 L CA 0.255 55.088 54.840 -0.010 0.000 0.880 74 L CB -0.146 41.884 42.059 -0.049 0.000 1.033 74 L HN 0.120 nan 8.230 nan 0.000 0.450 75 T N -2.728 111.823 114.554 -0.005 0.000 2.669 75 T HA 0.257 4.683 4.350 0.126 0.000 0.283 75 T C -0.794 173.942 174.700 0.058 0.000 1.019 75 T CA -0.666 61.457 62.100 0.039 0.000 1.039 75 T CB 1.687 70.582 68.868 0.045 0.000 1.374 75 T HN -0.150 nan 8.240 nan 0.000 0.523 76 N N 0.697 119.462 118.700 0.109 0.000 2.696 76 N HA 0.270 5.086 4.740 0.126 0.000 0.246 76 N C 0.166 175.746 175.510 0.118 0.000 1.057 76 N CA -0.611 52.480 53.050 0.068 0.000 0.867 76 N CB 0.243 38.745 38.487 0.025 0.000 1.141 76 N HN 0.410 nan 8.380 nan 0.000 0.517 77 L N 2.018 123.303 121.223 0.103 0.000 2.353 77 L HA 0.006 4.421 4.340 0.126 0.000 0.220 77 L C 1.224 178.126 176.870 0.053 0.000 1.133 77 L CA 1.293 56.213 54.840 0.133 0.000 0.798 77 L CB -0.512 41.588 42.059 0.068 0.000 0.922 77 L HN 0.541 nan 8.230 nan 0.000 0.445 78 D N -1.067 119.317 120.400 -0.026 0.000 2.178 78 D HA -0.176 4.540 4.640 0.126 0.000 0.201 78 D C 2.321 178.543 176.300 -0.131 0.000 0.980 78 D CA 0.666 54.615 54.000 -0.085 0.000 0.842 78 D CB 0.020 40.769 40.800 -0.084 0.000 0.948 78 D HN 0.140 nan 8.370 nan 0.000 0.472 79 R N -0.908 119.469 120.500 -0.204 0.000 2.235 79 R HA -0.091 4.324 4.340 0.126 0.000 0.213 79 R C 0.673 176.616 176.300 -0.593 0.000 1.059 79 R CA 0.891 56.744 56.100 -0.411 0.000 0.997 79 R CB 0.085 30.048 30.300 -0.561 0.000 0.884 79 R HN 0.297 nan 8.270 nan 0.000 0.462 80 Y N -0.115 120.166 120.300 -0.031 0.000 2.426 80 Y HA 0.152 4.777 4.550 0.126 0.000 0.249 80 Y C 0.110 176.003 175.900 -0.012 0.000 1.103 80 Y CA -0.460 57.623 58.100 -0.028 0.000 1.256 80 Y CB 0.400 38.838 38.460 -0.037 0.000 1.208 80 Y HN -0.090 nan 8.280 nan 0.000 0.519 81 K N 0.691 121.138 120.400 0.079 0.000 2.202 81 K HA 0.496 4.892 4.320 0.126 0.000 0.264 81 K C 0.555 177.171 176.600 0.026 0.000 1.010 81 K CA -0.272 56.074 56.287 0.099 0.000 0.940 81 K CB 0.825 33.370 32.500 0.076 0.000 0.983 81 K HN 0.088 nan 8.250 nan 0.000 0.475 82 G N 1.833 110.659 108.800 0.044 0.000 2.420 82 G HA2 0.363 4.399 3.960 0.126 0.000 0.284 82 G HA3 0.363 4.399 3.960 0.126 0.000 0.284 82 G C -0.927 173.907 174.900 -0.111 0.000 1.177 82 G CA -0.998 43.997 45.100 -0.174 0.000 0.841 82 G HN 0.592 nan 8.290 nan 0.000 0.527 83 R N 0.456 120.827 120.500 -0.215 0.000 2.532 83 R HA 0.319 4.735 4.340 0.126 0.000 0.297 83 R C -1.028 175.287 176.300 0.024 0.000 0.984 83 R CA -0.618 55.410 56.100 -0.119 0.000 0.884 83 R CB 1.930 32.013 30.300 -0.361 0.000 1.182 83 R HN 0.514 nan 8.270 nan 0.000 0.442 84 C N 5.132 124.489 119.300 0.094 0.000 2.416 84 C HA 0.234 4.770 4.460 0.126 0.000 0.355 84 C C 0.957 176.076 174.990 0.214 0.000 1.211 84 C CA -0.481 58.630 59.018 0.156 0.000 1.699 84 C CB -1.179 26.678 27.740 0.196 0.000 2.310 84 C HN 0.991 nan 8.230 nan 0.000 0.539 85 Y N 2.936 123.362 120.300 0.210 0.000 2.467 85 Y HA 0.479 5.104 4.550 0.126 0.000 0.250 85 Y C 0.679 176.759 175.900 0.300 0.000 1.155 85 Y CA -0.238 57.978 58.100 0.193 0.000 1.249 85 Y CB -0.473 38.160 38.460 0.288 0.000 1.146 85 Y HN 0.786 nan 8.280 nan 0.000 0.524 86 H N 0.015 119.013 119.070 -0.121 0.000 3.094 86 H HA 0.569 5.201 4.556 0.126 0.000 0.346 86 H C -2.035 173.413 175.328 0.201 0.000 1.238 86 H CA -0.878 55.185 56.048 0.025 0.000 1.209 86 H CB 1.992 31.644 29.762 -0.184 0.000 1.911 86 H HN 0.116 nan 8.280 nan 0.000 0.540 87 I N 3.342 123.670 120.570 -0.402 0.000 2.722 87 I HA 0.227 4.473 4.170 0.126 0.000 0.295 87 I C -1.081 174.857 176.117 -0.298 0.000 1.161 87 I CA -0.574 60.614 61.300 -0.187 0.000 1.032 87 I CB 2.536 40.452 38.000 -0.139 0.000 1.244 87 I HN 0.576 nan 8.210 nan 0.000 0.421 88 E N 5.801 126.010 120.200 0.014 0.000 2.321 88 E HA 0.559 4.985 4.350 0.126 0.000 0.278 88 E C -2.996 173.726 176.600 0.204 0.000 0.902 88 E CA -2.126 54.333 56.400 0.098 0.000 0.758 88 E CB 2.429 32.227 29.700 0.163 0.000 1.213 88 E HN 0.095 nan 8.360 nan 0.000 0.426 89 P HA 0.015 nan 4.420 nan 0.000 0.269 89 P C -0.718 176.552 177.300 -0.050 0.000 1.215 89 P CA -0.359 62.738 63.100 -0.004 0.000 0.780 89 P CB 0.691 32.391 31.700 0.000 0.000 0.898 90 V N 2.432 122.248 119.914 -0.164 0.000 2.407 90 V HA 0.442 4.638 4.120 0.126 0.000 0.278 90 V C 0.544 176.589 176.094 -0.082 0.000 1.037 90 V CA -0.621 61.631 62.300 -0.080 0.000 0.900 90 V CB 0.807 32.581 31.823 -0.082 0.000 0.983 90 V HN 0.647 nan 8.190 nan 0.000 0.459 91 A N 3.880 126.679 122.820 -0.035 0.000 2.440 91 A HA 0.572 4.968 4.320 0.126 0.000 0.251 91 A C 1.328 178.895 177.584 -0.028 0.000 1.089 91 A CA 0.463 52.483 52.037 -0.029 0.000 0.779 91 A CB -0.060 18.934 19.000 -0.011 0.000 1.022 91 A HN 2.154 nan 8.150 nan 0.000 0.492 92 G N 0.614 109.397 108.800 -0.030 0.000 2.176 92 G HA2 -0.102 3.934 3.960 0.126 0.000 0.252 92 G HA3 -0.102 3.934 3.960 0.126 0.000 0.252 92 G C -0.194 174.689 174.900 -0.029 0.000 1.024 92 G CA 0.749 45.836 45.100 -0.022 0.000 0.755 92 G HN 1.072 nan 8.290 nan 0.000 0.507 93 E N -0.548 119.620 120.200 -0.053 0.000 2.304 93 E HA 0.518 4.943 4.350 0.126 0.000 0.277 93 E C -0.460 176.083 176.600 -0.095 0.000 0.898 93 E CA -0.656 55.707 56.400 -0.062 0.000 0.764 93 E CB 1.182 30.839 29.700 -0.072 0.000 1.216 93 E HN 0.341 nan 8.360 nan 0.000 0.419 94 E N 2.524 122.682 120.200 -0.070 0.000 2.283 94 E HA 0.259 4.685 4.350 0.126 0.000 0.271 94 E C -0.405 176.138 176.600 -0.094 0.000 1.031 94 E CA -0.402 55.953 56.400 -0.076 0.000 0.868 94 E CB 0.557 30.237 29.700 -0.033 0.000 1.094 94 E HN 0.548 nan 8.360 nan 0.000 0.401 95 N N 2.150 120.786 118.700 -0.106 0.000 2.707 95 N HA -0.264 4.552 4.740 0.126 0.000 0.253 95 N C -1.572 173.868 175.510 -0.117 0.000 0.998 95 N CA 1.202 54.227 53.050 -0.042 0.000 0.751 95 N CB -0.639 37.886 38.487 0.064 0.000 0.920 95 N HN 0.532 nan 8.380 nan 0.000 0.539 96 Q N 0.579 120.122 119.800 -0.428 0.000 2.285 96 Q HA 0.494 4.910 4.340 0.126 0.000 0.269 96 Q C -1.509 174.135 176.000 -0.593 0.000 1.030 96 Q CA -0.704 54.923 55.803 -0.295 0.000 0.788 96 Q CB 0.991 29.642 28.738 -0.145 0.000 1.266 96 Q HN 0.273 nan 8.270 nan 0.000 0.438 97 Y N 1.841 122.136 120.300 -0.008 0.000 2.576 97 Y HA 0.517 5.142 4.550 0.126 0.000 0.346 97 Y C -0.316 175.575 175.900 -0.015 0.000 1.018 97 Y CA -1.172 56.922 58.100 -0.011 0.000 1.050 97 Y CB 1.465 39.903 38.460 -0.036 0.000 1.280 97 Y HN 0.458 nan 8.280 nan 0.000 0.474 98 I N 2.251 122.912 120.570 0.151 0.000 2.312 98 I HA 0.253 4.498 4.170 0.126 0.000 0.290 98 I C -0.671 175.454 176.117 0.013 0.000 1.008 98 I CA -0.720 60.599 61.300 0.032 0.000 1.226 98 I CB 0.351 38.390 38.000 0.066 0.000 1.371 98 I HN 0.575 nan 8.210 nan 0.000 0.468 99 C N 7.092 126.358 119.300 -0.058 0.000 2.303 99 C HA 0.502 5.037 4.460 0.126 0.000 0.326 99 C C -0.093 174.839 174.990 -0.097 0.000 1.285 99 C CA -0.736 58.275 59.018 -0.011 0.000 1.675 99 C CB 0.153 27.885 27.740 -0.014 0.000 2.289 99 C HN 0.503 nan 8.230 nan 0.000 0.512 100 Y N 1.690 121.969 120.300 -0.035 0.000 2.320 100 Y HA 0.582 5.208 4.550 0.126 0.000 0.334 100 Y C 0.297 176.113 175.900 -0.140 0.000 1.055 100 Y CA -0.395 57.652 58.100 -0.088 0.000 1.143 100 Y CB 0.959 39.170 38.460 -0.415 0.000 1.193 100 Y HN 0.406 nan 8.280 nan 0.000 0.477 101 V N 2.813 122.897 119.914 0.284 0.000 2.656 101 V HA 0.809 5.005 4.120 0.126 0.000 0.307 101 V C -0.440 175.786 176.094 0.220 0.000 1.051 101 V CA -1.115 61.304 62.300 0.200 0.000 0.893 101 V CB 1.701 33.585 31.823 0.102 0.000 0.999 101 V HN 0.855 nan 8.190 nan 0.000 0.426 102 A N 4.060 126.936 122.820 0.094 0.000 2.304 102 A HA 0.871 5.267 4.320 0.126 0.000 0.323 102 A C -1.488 175.921 177.584 -0.293 0.000 1.195 102 A CA -0.372 51.670 52.037 0.008 0.000 0.826 102 A CB 0.634 19.671 19.000 0.062 0.000 1.184 102 A HN 0.733 nan 8.150 nan 0.000 0.496 103 Y N 2.139 122.527 120.300 0.147 0.000 2.364 103 Y HA 0.455 5.080 4.550 0.126 0.000 0.340 103 Y C -2.365 173.644 175.900 0.182 0.000 0.975 103 Y CA -2.446 55.764 58.100 0.183 0.000 1.089 103 Y CB 1.797 40.481 38.460 0.373 0.000 1.192 103 Y HN 0.484 nan 8.280 nan 0.000 0.454 104 P HA -0.015 nan 4.420 nan 0.000 0.271 104 P C 0.743 178.189 177.300 0.242 0.000 1.216 104 P CA -0.235 62.958 63.100 0.154 0.000 0.776 104 P CB 0.948 32.670 31.700 0.038 0.000 0.881 105 L N 3.126 124.448 121.223 0.164 0.000 2.089 105 L HA -0.227 4.188 4.340 0.126 0.000 0.213 105 L C 1.260 178.253 176.870 0.204 0.000 1.079 105 L CA 2.115 57.054 54.840 0.165 0.000 0.758 105 L CB -1.121 40.989 42.059 0.085 0.000 0.891 105 L HN 0.283 nan 8.230 nan 0.000 0.433 106 D N -0.764 119.714 120.400 0.130 0.000 2.351 106 D HA -0.117 4.598 4.640 0.126 0.000 0.216 106 D C 2.143 178.480 176.300 0.063 0.000 0.968 106 D CA 0.867 54.939 54.000 0.120 0.000 0.899 106 D CB -0.093 40.796 40.800 0.148 0.000 0.907 106 D HN 0.422 nan 8.370 nan 0.000 0.514 107 L N -0.814 120.353 121.223 -0.093 0.000 2.395 107 L HA 0.038 4.454 4.340 0.126 0.000 0.218 107 L C 0.203 176.681 176.870 -0.653 0.000 1.130 107 L CA 0.320 54.897 54.840 -0.437 0.000 0.826 107 L CB -0.162 41.454 42.059 -0.739 0.000 0.941 107 L HN -0.111 nan 8.230 nan 0.000 0.451 108 F N -0.311 119.599 119.950 -0.067 0.000 2.450 108 F HA 0.327 4.930 4.527 0.126 0.000 0.332 108 F C 0.639 176.469 175.800 0.050 0.000 1.093 108 F CA -1.069 56.886 58.000 -0.075 0.000 1.003 108 F CB 1.009 39.792 39.000 -0.362 0.000 1.151 108 F HN -0.184 nan 8.300 nan 0.000 0.474 109 E N 1.600 121.959 120.200 0.265 0.000 2.316 109 E HA 0.147 4.572 4.350 0.126 0.000 0.275 109 E C -0.853 175.896 176.600 0.249 0.000 1.029 109 E CA -0.636 55.876 56.400 0.188 0.000 0.871 109 E CB 0.642 30.404 29.700 0.103 0.000 1.022 109 E HN 0.515 nan 8.360 nan 0.000 0.418 110 E N 2.229 122.503 120.200 0.124 0.000 2.415 110 E HA 0.200 4.625 4.350 0.126 0.000 0.263 110 E C 0.853 177.220 176.600 -0.388 0.000 0.995 110 E CA 1.207 57.564 56.400 -0.072 0.000 0.915 110 E CB 0.672 30.328 29.700 -0.073 0.000 0.951 110 E HN 0.804 nan 8.360 nan 0.000 0.449 111 G N 2.551 110.699 108.800 -1.087 0.000 2.168 111 G HA2 -0.333 3.702 3.960 0.126 0.000 0.263 111 G HA3 -0.333 3.702 3.960 0.126 0.000 0.263 111 G C 0.382 174.893 174.900 -0.648 0.000 0.977 111 G CA 0.528 44.808 45.100 -1.367 0.000 0.659 111 G HN 0.539 nan 8.290 nan 0.000 0.533 112 S N -0.338 115.206 115.700 -0.259 0.000 2.528 112 S HA 0.530 5.076 4.470 0.126 0.000 0.303 112 S C 1.512 176.235 174.600 0.206 0.000 1.123 112 S CA 0.088 58.331 58.200 0.072 0.000 1.138 112 S CB 1.192 64.436 63.200 0.073 0.000 0.984 112 S HN 0.538 nan 8.310 nan 0.000 0.474 113 V N 4.808 124.809 119.914 0.145 0.000 2.490 113 V HA -0.117 4.078 4.120 0.126 0.000 0.250 113 V C 2.559 178.440 176.094 -0.355 0.000 1.061 113 V CA 2.319 64.434 62.300 -0.307 0.000 1.064 113 V CB -0.963 30.406 31.823 -0.756 0.000 0.670 113 V HN 0.814 nan 8.190 nan 0.000 0.461 114 T N 0.025 114.525 114.554 -0.090 0.000 2.684 114 T HA -0.245 4.180 4.350 0.126 0.000 0.267 114 T C 1.906 176.657 174.700 0.084 0.000 1.036 114 T CA 1.952 64.082 62.100 0.050 0.000 1.148 114 T CB -0.445 68.495 68.868 0.121 0.000 0.863 114 T HN 0.564 nan 8.240 nan 0.000 0.436 115 N N 0.366 119.128 118.700 0.103 0.000 2.270 115 N HA -0.026 4.789 4.740 0.126 0.000 0.181 115 N C 2.070 177.709 175.510 0.215 0.000 1.016 115 N CA 0.735 53.871 53.050 0.143 0.000 0.870 115 N CB -0.162 38.415 38.487 0.151 0.000 0.979 115 N HN 0.398 nan 8.380 nan 0.000 0.431 116 M N -0.200 119.532 119.600 0.221 0.000 2.086 116 M HA -0.159 4.396 4.480 0.126 0.000 0.261 116 M C 1.319 177.778 176.300 0.265 0.000 1.067 116 M CA 1.470 56.923 55.300 0.255 0.000 1.116 116 M CB -0.109 32.517 32.600 0.042 0.000 1.348 116 M HN 0.017 nan 8.290 nan 0.000 0.407 117 F N 0.479 120.440 119.950 0.019 0.000 2.146 117 F HA -0.100 4.502 4.527 0.126 0.000 0.298 117 F C 2.594 178.413 175.800 0.031 0.000 1.096 117 F CA 1.504 59.501 58.000 -0.006 0.000 1.275 117 F CB -1.628 37.349 39.000 -0.039 0.000 1.008 117 F HN 0.187 nan 8.300 nan 0.000 0.480 118 T N -0.639 114.060 114.554 0.241 0.000 2.720 118 T HA -0.165 4.261 4.350 0.126 0.000 0.268 118 T C 2.303 177.063 174.700 0.100 0.000 1.037 118 T CA 1.797 63.983 62.100 0.143 0.000 1.144 118 T CB -0.387 68.544 68.868 0.106 0.000 0.864 118 T HN 0.148 nan 8.240 nan 0.000 0.444 119 S N 0.826 116.579 115.700 0.089 0.000 2.368 119 S HA 0.086 4.632 4.470 0.126 0.000 0.224 119 S C 2.036 176.628 174.600 -0.013 0.000 1.029 119 S CA 0.836 59.031 58.200 -0.009 0.000 0.988 119 S CB -0.250 62.861 63.200 -0.149 0.000 0.838 119 S HN 0.432 nan 8.310 nan 0.000 0.462 120 I N 0.039 120.632 120.570 0.038 0.000 2.585 120 I HA 0.057 4.302 4.170 0.126 0.000 0.254 120 I C 1.539 177.804 176.117 0.247 0.000 1.129 120 I CA 0.789 62.098 61.300 0.014 0.000 1.455 120 I CB 0.118 38.089 38.000 -0.049 0.000 1.111 120 I HN 0.100 nan 8.210 nan 0.000 0.433 121 V N 0.491 120.534 119.914 0.216 0.000 3.427 121 V HA 0.232 4.427 4.120 0.126 0.000 0.305 121 V C 1.884 178.077 176.094 0.165 0.000 1.412 121 V CA 0.600 63.062 62.300 0.270 0.000 1.086 121 V CB 0.590 32.394 31.823 -0.032 0.000 0.964 121 V HN 0.435 nan 8.190 nan 0.000 0.439 122 G N 0.301 109.184 108.800 0.138 0.000 2.511 122 G HA2 -0.185 3.851 3.960 0.126 0.000 0.217 122 G HA3 -0.185 3.851 3.960 0.126 0.000 0.217 122 G C 1.204 176.175 174.900 0.119 0.000 1.133 122 G CA 1.047 46.208 45.100 0.100 0.000 0.792 122 G HN 0.562 nan 8.290 nan 0.000 0.539 123 N N -1.041 117.749 118.700 0.150 0.000 2.486 123 N HA -0.055 4.761 4.740 0.126 0.000 0.242 123 N C 2.159 177.759 175.510 0.151 0.000 1.083 123 N CA 0.845 53.972 53.050 0.128 0.000 0.844 123 N CB 0.133 38.660 38.487 0.067 0.000 1.527 123 N HN 0.026 nan 8.380 nan 0.000 0.462 124 V N -0.438 119.547 119.914 0.119 0.000 2.453 124 V HA -0.133 4.063 4.120 0.126 0.000 0.252 124 V C 1.617 177.715 176.094 0.008 0.000 1.068 124 V CA 1.484 63.769 62.300 -0.025 0.000 1.070 124 V CB -1.336 30.325 31.823 -0.272 0.000 0.664 124 V HN 0.089 nan 8.190 nan 0.000 0.461 125 F N 2.525 122.502 119.950 0.046 0.000 2.408 125 F HA 0.167 4.770 4.527 0.126 0.000 0.300 125 F C 2.344 178.241 175.800 0.163 0.000 1.090 125 F CA 1.286 59.335 58.000 0.082 0.000 1.427 125 F CB -0.893 38.139 39.000 0.054 0.000 1.070 125 F HN 0.342 nan 8.300 nan 0.000 0.549 126 G N -1.750 107.218 108.800 0.280 0.000 3.088 126 G HA2 -0.034 4.001 3.960 0.126 0.000 0.217 126 G HA3 -0.034 4.001 3.960 0.126 0.000 0.217 126 G C 0.097 175.108 174.900 0.185 0.000 1.159 126 G CA -0.253 44.971 45.100 0.207 0.000 0.760 126 G HN 0.119 nan 8.290 nan 0.000 0.550 127 F N 2.154 122.118 119.950 0.023 0.000 2.571 127 F HA 0.247 4.849 4.527 0.126 0.000 0.384 127 F C 1.524 177.324 175.800 0.000 0.000 1.058 127 F CA -0.932 57.067 58.000 -0.002 0.000 1.200 127 F CB 1.035 40.010 39.000 -0.041 0.000 1.077 127 F HN -0.144 nan 8.300 nan 0.000 0.558 128 K N 4.328 124.424 120.400 -0.507 0.000 2.211 128 K HA -0.152 4.243 4.320 0.126 0.000 0.204 128 K C 1.988 178.364 176.600 -0.373 0.000 1.047 128 K CA 1.226 57.279 56.287 -0.390 0.000 0.935 128 K CB -0.759 31.530 32.500 -0.351 0.000 0.728 128 K HN 0.692 nan 8.250 nan 0.000 0.452 129 A N 0.806 123.269 122.820 -0.596 0.000 2.172 129 A HA 0.016 4.412 4.320 0.126 0.000 0.216 129 A C 0.937 178.491 177.584 -0.049 0.000 1.154 129 A CA 0.508 52.401 52.037 -0.242 0.000 0.701 129 A CB -0.271 18.668 19.000 -0.101 0.000 0.789 129 A HN 0.142 nan 8.150 nan 0.000 0.465 130 L N -1.679 119.534 121.223 -0.018 0.000 2.325 130 L HA 0.440 4.855 4.340 0.126 0.000 0.278 130 L C 1.432 178.317 176.870 0.024 0.000 1.023 130 L CA -0.669 54.190 54.840 0.031 0.000 0.811 130 L CB 1.513 43.605 42.059 0.056 0.000 1.249 130 L HN 0.196 nan 8.230 nan 0.000 0.431 131 R N 1.481 122.003 120.500 0.037 0.000 2.090 131 R HA 0.330 4.745 4.340 0.126 0.000 0.219 131 R C 0.140 176.496 176.300 0.093 0.000 1.100 131 R CA 0.838 56.963 56.100 0.042 0.000 0.991 131 R CB 0.504 30.825 30.300 0.035 0.000 0.893 131 R HN 0.804 nan 8.270 nan 0.000 0.443 132 A N 0.272 123.168 122.820 0.128 0.000 2.609 132 A HA 0.598 4.994 4.320 0.126 0.000 0.291 132 A C -2.047 175.613 177.584 0.128 0.000 1.096 132 A CA -0.638 51.561 52.037 0.269 0.000 0.684 132 A CB 1.769 20.912 19.000 0.239 0.000 1.282 132 A HN 0.101 nan 8.150 nan 0.000 0.412 133 L N 0.305 121.546 121.223 0.029 0.000 2.513 133 L HA 0.768 5.184 4.340 0.126 0.000 0.261 133 L C -0.772 176.005 176.870 -0.154 0.000 0.945 133 L CA -0.110 54.597 54.840 -0.222 0.000 0.848 133 L CB 1.976 43.669 42.059 -0.610 0.000 1.334 133 L HN 0.838 nan 8.230 nan 0.000 0.407 134 R N 3.875 124.393 120.500 0.030 0.000 2.574 134 R HA 0.573 4.989 4.340 0.126 0.000 0.288 134 R C -1.855 174.544 176.300 0.165 0.000 1.004 134 R CA -0.900 55.302 56.100 0.170 0.000 0.895 134 R CB 1.830 32.197 30.300 0.110 0.000 1.191 134 R HN 0.670 nan 8.270 nan 0.000 0.444 135 L N 4.393 125.734 121.223 0.198 0.000 2.278 135 L HA 0.243 4.658 4.340 0.126 0.000 0.287 135 L C 0.766 177.568 176.870 -0.114 0.000 1.072 135 L CA 0.564 55.342 54.840 -0.103 0.000 0.819 135 L CB 1.108 43.097 42.059 -0.116 0.000 1.176 135 L HN 0.697 nan 8.230 nan 0.000 0.435 136 E N 2.263 122.311 120.200 -0.255 0.000 2.166 136 E HA 0.105 4.531 4.350 0.126 0.000 0.192 136 E C -0.286 176.180 176.600 -0.224 0.000 0.967 136 E CA 0.484 56.721 56.400 -0.272 0.000 0.840 136 E CB 0.466 29.788 29.700 -0.630 0.000 0.795 136 E HN 0.675 nan 8.360 nan 0.000 0.470 137 D N -1.012 119.251 120.400 -0.228 0.000 2.623 137 D HA 0.402 5.118 4.640 0.126 0.000 0.241 137 D C -1.519 174.890 176.300 0.182 0.000 1.241 137 D CA -0.452 53.568 54.000 0.034 0.000 0.788 137 D CB 1.522 42.396 40.800 0.123 0.000 1.413 137 D HN -0.154 nan 8.370 nan 0.000 0.429 138 L N 1.490 122.823 121.223 0.183 0.000 2.408 138 L HA 0.508 4.923 4.340 0.126 0.000 0.268 138 L C -0.261 176.546 176.870 -0.105 0.000 0.986 138 L CA -0.906 53.936 54.840 0.003 0.000 0.820 138 L CB 2.213 44.246 42.059 -0.044 0.000 1.303 138 L HN 0.174 nan 8.230 nan 0.000 0.411 139 R N 4.044 124.250 120.500 -0.491 0.000 2.204 139 R HA 0.459 4.874 4.340 0.126 0.000 0.341 139 R C -1.007 175.097 176.300 -0.325 0.000 1.035 139 R CA -0.502 55.332 56.100 -0.444 0.000 0.887 139 R CB 0.399 30.261 30.300 -0.730 0.000 1.114 139 R HN 0.547 nan 8.270 nan 0.000 0.473 140 I N 7.941 128.333 120.570 -0.296 0.000 2.312 140 I HA 0.214 4.460 4.170 0.126 0.000 0.291 140 I C -1.641 174.339 176.117 -0.227 0.000 1.031 140 I CA -1.894 59.253 61.300 -0.254 0.000 1.293 140 I CB 1.465 39.297 38.000 -0.280 0.000 1.403 140 I HN 0.319 nan 8.210 nan 0.000 0.484 141 P HA -0.031 nan 4.420 nan 0.000 0.269 141 P C 1.091 178.367 177.300 -0.041 0.000 1.209 141 P CA -0.175 62.873 63.100 -0.085 0.000 0.776 141 P CB 1.248 32.918 31.700 -0.050 0.000 0.876 142 V N 0.391 120.281 119.914 -0.040 0.000 2.568 142 V HA -0.214 3.982 4.120 0.126 0.000 0.253 142 V C 2.212 178.332 176.094 0.043 0.000 1.072 142 V CA 2.048 64.343 62.300 -0.008 0.000 1.084 142 V CB -2.085 29.739 31.823 0.002 0.000 0.676 142 V HN 0.537 nan 8.190 nan 0.000 0.469 143 A N -1.077 121.777 122.820 0.057 0.000 2.015 143 A HA -0.097 4.298 4.320 0.126 0.000 0.219 143 A C 2.116 179.792 177.584 0.153 0.000 1.163 143 A CA 1.756 53.844 52.037 0.084 0.000 0.646 143 A CB -0.735 18.309 19.000 0.073 0.000 0.806 143 A HN 0.708 nan 8.150 nan 0.000 0.448 144 Y N -0.080 120.230 120.300 0.017 0.000 2.314 144 Y HA -0.004 4.622 4.550 0.126 0.000 0.294 144 Y C 2.335 178.349 175.900 0.191 0.000 1.119 144 Y CA 0.952 59.091 58.100 0.066 0.000 1.179 144 Y CB -0.209 38.255 38.460 0.007 0.000 1.025 144 Y HN 0.053 nan 8.280 nan 0.000 0.541 145 V N 0.633 120.625 119.914 0.130 0.000 2.392 145 V HA -0.304 3.892 4.120 0.126 0.000 0.249 145 V C 2.225 178.416 176.094 0.161 0.000 1.059 145 V CA 1.968 64.338 62.300 0.116 0.000 1.051 145 V CB -0.496 31.350 31.823 0.038 0.000 0.658 145 V HN 0.217 nan 8.190 nan 0.000 0.455 146 K N 0.555 121.011 120.400 0.092 0.000 2.442 146 K HA -0.077 4.319 4.320 0.126 0.000 0.198 146 K C 2.054 178.654 176.600 -0.000 0.000 1.042 146 K CA 1.496 57.817 56.287 0.057 0.000 0.958 146 K CB -0.749 31.774 32.500 0.039 0.000 0.766 146 K HN 0.759 nan 8.250 nan 0.000 0.474 147 T N -2.290 112.216 114.554 -0.079 0.000 3.129 147 T HA 0.118 4.544 4.350 0.126 0.000 0.251 147 T C 0.555 175.002 174.700 -0.422 0.000 1.117 147 T CA -0.161 61.777 62.100 -0.271 0.000 1.034 147 T CB -0.195 68.427 68.868 -0.409 0.000 0.968 147 T HN -0.159 nan 8.240 nan 0.000 0.526 148 F N 1.132 120.995 119.950 -0.145 0.000 2.470 148 F HA 0.491 5.093 4.527 0.126 0.000 0.329 148 F C 1.616 177.391 175.800 -0.042 0.000 1.072 148 F CA -1.278 56.667 58.000 -0.092 0.000 0.989 148 F CB 1.873 40.805 39.000 -0.113 0.000 1.193 148 F HN -0.124 nan 8.300 nan 0.000 0.481 149 Q N 1.829 121.746 119.800 0.194 0.000 2.137 149 Q HA 0.241 4.656 4.340 0.126 0.000 0.198 149 Q C 0.969 177.019 176.000 0.084 0.000 0.960 149 Q CA 1.121 56.971 55.803 0.079 0.000 0.847 149 Q CB -0.019 28.743 28.738 0.039 0.000 0.915 149 Q HN 0.996 nan 8.270 nan 0.000 0.448 150 G N 0.491 109.364 108.800 0.122 0.000 2.632 150 G HA2 -0.235 3.801 3.960 0.126 0.000 0.224 150 G HA3 -0.235 3.801 3.960 0.126 0.000 0.224 150 G C -2.562 172.335 174.900 -0.005 0.000 1.341 150 G CA -0.448 44.673 45.100 0.034 0.000 0.880 150 G HN 0.321 nan 8.290 nan 0.000 0.566 151 P HA 0.193 nan 4.420 nan 0.000 0.265 151 P C -1.727 175.516 177.300 -0.095 0.000 1.187 151 P CA -0.357 62.702 63.100 -0.069 0.000 0.766 151 P CB 0.397 32.050 31.700 -0.078 0.000 0.820 152 P HA -0.164 nan 4.420 nan 0.000 0.216 152 P C 0.790 177.682 177.300 -0.680 0.000 1.150 152 P CA 1.856 64.764 63.100 -0.320 0.000 0.837 152 P CB 0.051 31.623 31.700 -0.214 0.000 0.786 153 H N -3.521 115.535 119.070 -0.022 0.000 2.067 153 H HA 0.342 4.974 4.556 0.126 0.000 0.220 153 H C 1.133 176.454 175.328 -0.011 0.000 0.883 153 H CA 0.983 57.023 56.048 -0.014 0.000 1.042 153 H CB 0.086 29.842 29.762 -0.011 0.000 1.305 153 H HN 0.062 nan 8.280 nan 0.000 0.430 154 G N 1.260 110.116 108.800 0.095 0.000 2.746 154 G HA2 -0.205 3.831 3.960 0.126 0.000 0.685 154 G HA3 -0.205 3.831 3.960 0.126 0.000 0.685 154 G C 0.866 175.807 174.900 0.069 0.000 1.350 154 G CA -0.065 45.060 45.100 0.043 0.000 0.837 154 G HN 0.211 nan 8.290 nan 0.000 0.564 155 I N 0.078 120.674 120.570 0.044 0.000 2.074 155 I HA -0.346 3.900 4.170 0.126 0.000 0.238 155 I C 2.939 179.095 176.117 0.065 0.000 1.037 155 I CA 2.537 63.869 61.300 0.053 0.000 1.301 155 I CB -0.317 37.703 38.000 0.033 0.000 1.016 155 I HN 0.769 nan 8.210 nan 0.000 0.400 156 Q N 1.069 120.908 119.800 0.065 0.000 2.061 156 Q HA -0.201 4.215 4.340 0.126 0.000 0.204 156 Q C 2.351 178.405 176.000 0.090 0.000 0.984 156 Q CA 2.416 58.269 55.803 0.083 0.000 0.846 156 Q CB -0.138 28.644 28.738 0.075 0.000 0.902 156 Q HN 0.441 nan 8.270 nan 0.000 0.421 157 V N 1.283 121.251 119.914 0.089 0.000 2.427 157 V HA -0.230 3.965 4.120 0.126 0.000 0.248 157 V C 2.380 178.517 176.094 0.072 0.000 1.051 157 V CA 2.126 64.484 62.300 0.097 0.000 1.048 157 V CB -0.715 31.191 31.823 0.137 0.000 0.666 157 V HN 0.482 nan 8.190 nan 0.000 0.456 158 E N 0.475 120.720 120.200 0.075 0.000 2.058 158 E HA -0.261 4.165 4.350 0.126 0.000 0.194 158 E C 2.449 179.058 176.600 0.015 0.000 0.997 158 E CA 1.524 57.955 56.400 0.051 0.000 0.801 158 E CB -0.111 29.652 29.700 0.104 0.000 0.746 158 E HN 0.501 nan 8.360 nan 0.000 0.450 159 R N 0.273 120.767 120.500 -0.010 0.000 2.105 159 R HA -0.134 4.282 4.340 0.126 0.000 0.239 159 R C 1.952 178.120 176.300 -0.221 0.000 1.135 159 R CA 1.504 57.507 56.100 -0.162 0.000 0.967 159 R CB -0.147 30.057 30.300 -0.160 0.000 0.861 159 R HN 0.291 nan 8.270 nan 0.000 0.442 160 D N 0.305 120.699 120.400 -0.010 0.000 2.149 160 D HA -0.098 4.618 4.640 0.126 0.000 0.201 160 D C 1.770 178.090 176.300 0.034 0.000 0.972 160 D CA 0.989 55.041 54.000 0.086 0.000 0.835 160 D CB 0.050 40.931 40.800 0.136 0.000 0.966 160 D HN 0.039 nan 8.370 nan 0.000 0.476 161 K N 0.425 120.828 120.400 0.005 0.000 2.057 161 K HA 0.014 4.410 4.320 0.126 0.000 0.206 161 K C 2.216 178.807 176.600 -0.015 0.000 1.050 161 K CA 0.428 56.711 56.287 -0.006 0.000 0.935 161 K CB -0.248 32.227 32.500 -0.041 0.000 0.715 161 K HN 0.262 nan 8.250 nan 0.000 0.439 162 L N 0.244 121.442 121.223 -0.042 0.000 2.446 162 L HA 0.056 4.472 4.340 0.126 0.000 0.219 162 L C 0.661 177.467 176.870 -0.106 0.000 1.116 162 L CA 0.069 54.875 54.840 -0.056 0.000 0.844 162 L CB -0.500 41.533 42.059 -0.042 0.000 0.970 162 L HN 0.416 nan 8.230 nan 0.000 0.457 163 N N 1.240 119.842 118.700 -0.162 0.000 2.758 163 N HA -0.175 4.641 4.740 0.126 0.000 0.248 163 N C -0.457 174.860 175.510 -0.322 0.000 1.076 163 N CA 0.321 53.277 53.050 -0.157 0.000 0.696 163 N CB -0.383 38.114 38.487 0.017 0.000 0.979 163 N HN 0.358 nan 8.380 nan 0.000 0.550 164 K N 1.458 121.499 120.400 -0.599 0.000 2.358 164 K HA 0.400 4.796 4.320 0.126 0.000 0.260 164 K C -1.385 174.833 176.600 -0.637 0.000 0.956 164 K CA -0.329 55.705 56.287 -0.422 0.000 0.834 164 K CB 1.026 33.378 32.500 -0.247 0.000 1.102 164 K HN 0.110 nan 8.250 nan 0.000 0.431 165 Y N -0.491 119.814 120.300 0.009 0.000 2.553 165 Y HA 0.403 5.028 4.550 0.125 0.000 0.347 165 Y C 0.999 176.906 175.900 0.013 0.000 1.019 165 Y CA -0.905 57.203 58.100 0.014 0.000 1.032 165 Y CB 2.469 40.938 38.460 0.014 0.000 1.284 165 Y HN 0.777 nan 8.280 nan 0.000 0.466 166 G N 1.899 110.813 108.800 0.190 0.000 2.176 166 G HA2 -0.214 3.822 3.960 0.126 0.000 0.252 166 G HA3 -0.214 3.822 3.960 0.126 0.000 0.252 166 G C -0.291 174.654 174.900 0.074 0.000 1.024 166 G CA 0.512 45.681 45.100 0.115 0.000 0.755 166 G HN 0.926 nan 8.290 nan 0.000 0.507 167 R N -2.539 117.996 120.500 0.059 0.000 2.753 167 R HA 0.552 4.968 4.340 0.126 0.000 0.272 167 R C -3.528 172.789 176.300 0.030 0.000 1.034 167 R CA -1.764 54.362 56.100 0.043 0.000 0.869 167 R CB 0.164 30.484 30.300 0.032 0.000 1.264 167 R HN 0.017 nan 8.270 nan 0.000 0.481 168 P HA 0.124 nan 4.420 nan 0.000 0.272 168 P C -0.472 176.831 177.300 0.006 0.000 1.223 168 P CA -0.288 62.824 63.100 0.019 0.000 0.784 168 P CB 0.509 32.226 31.700 0.027 0.000 0.923 169 L N 1.892 123.116 121.223 0.002 0.000 2.439 169 L HA 0.423 4.839 4.340 0.126 0.000 0.259 169 L C 0.231 177.123 176.870 0.037 0.000 1.129 169 L CA -0.532 54.311 54.840 0.006 0.000 0.803 169 L CB 0.137 42.253 42.059 0.095 0.000 1.161 169 L HN 0.181 nan 8.230 nan 0.000 0.462 170 L N 0.572 121.807 121.223 0.020 0.000 2.386 170 L HA 0.740 5.155 4.340 0.126 0.000 0.271 170 L C 0.025 176.957 176.870 0.103 0.000 0.993 170 L CA -0.339 54.550 54.840 0.081 0.000 0.819 170 L CB 2.015 44.106 42.059 0.054 0.000 1.294 170 L HN 0.697 nan 8.230 nan 0.000 0.414 171 G N 0.442 109.324 108.800 0.137 0.000 2.730 171 G HA2 0.641 4.676 3.960 0.126 0.000 0.289 171 G HA3 0.641 4.676 3.960 0.126 0.000 0.289 171 G C -1.963 172.966 174.900 0.047 0.000 1.341 171 G CA -0.551 44.599 45.100 0.084 0.000 0.932 171 G HN 0.693 nan 8.290 nan 0.000 0.481 172 C N 0.249 119.527 119.300 -0.038 0.000 2.752 172 C HA 0.716 5.252 4.460 0.126 0.000 0.360 172 C C -0.104 174.848 174.990 -0.064 0.000 1.081 172 C CA -0.439 58.573 59.018 -0.009 0.000 1.272 172 C CB 0.440 28.184 27.740 0.007 0.000 1.754 172 C HN 0.813 nan 8.230 nan 0.000 0.483 173 T N 7.097 121.640 114.554 -0.019 0.000 2.794 173 T HA 0.378 4.804 4.350 0.126 0.000 0.296 173 T C 0.410 175.105 174.700 -0.009 0.000 0.949 173 T CA -0.218 61.879 62.100 -0.005 0.000 1.101 173 T CB 0.340 69.243 68.868 0.059 0.000 0.905 173 T HN 0.576 nan 8.240 nan 0.000 0.516 174 I N 3.883 124.429 120.570 -0.040 0.000 2.556 174 I HA 0.262 4.507 4.170 0.126 0.000 0.284 174 I C 0.641 176.753 176.117 -0.008 0.000 1.114 174 I CA 0.093 61.320 61.300 -0.121 0.000 1.418 174 I CB -0.035 37.676 38.000 -0.482 0.000 1.394 174 I HN 0.563 nan 8.210 nan 0.000 0.552 175 K N 6.808 127.211 120.400 0.005 0.000 2.435 175 K HA 0.535 4.931 4.320 0.126 0.000 0.251 175 K C -2.395 174.244 176.600 0.065 0.000 0.954 175 K CA -1.447 54.878 56.287 0.064 0.000 0.820 175 K CB 2.146 34.685 32.500 0.065 0.000 1.292 175 K HN 0.394 nan 8.250 nan 0.000 0.436 176 P HA 0.012 nan 4.420 nan 0.000 0.271 176 P C -0.291 177.103 177.300 0.156 0.000 1.218 176 P CA -0.233 62.931 63.100 0.106 0.000 0.780 176 P CB 0.923 32.679 31.700 0.094 0.000 0.901 177 K N 1.848 122.334 120.400 0.143 0.000 2.032 177 K HA -0.058 4.337 4.320 0.126 0.000 0.209 177 K C 0.525 177.238 176.600 0.188 0.000 1.048 177 K CA 0.972 57.366 56.287 0.178 0.000 0.927 177 K CB -0.353 32.218 32.500 0.118 0.000 0.712 177 K HN 0.351 nan 8.250 nan 0.000 0.441 178 L N -0.427 120.879 121.223 0.139 0.000 2.342 178 L HA 0.423 4.838 4.340 0.126 0.000 0.271 178 L C 0.634 177.584 176.870 0.133 0.000 1.008 178 L CA -0.021 54.898 54.840 0.132 0.000 0.818 178 L CB 2.131 44.245 42.059 0.092 0.000 1.296 178 L HN 0.641 nan 8.230 nan 0.000 0.427 179 G N 1.990 110.893 108.800 0.170 0.000 2.541 179 G HA2 -0.165 3.871 3.960 0.126 0.000 0.201 179 G HA3 -0.165 3.871 3.960 0.126 0.000 0.201 179 G C -0.049 175.007 174.900 0.261 0.000 1.026 179 G CA -0.655 44.525 45.100 0.132 0.000 0.687 179 G HN 0.323 nan 8.290 nan 0.000 0.492 180 L N 2.499 123.898 121.223 0.294 0.000 2.436 180 L HA 0.552 4.967 4.340 0.126 0.000 0.265 180 L C 1.412 178.484 176.870 0.336 0.000 1.168 180 L CA 0.056 55.086 54.840 0.317 0.000 0.815 180 L CB 1.284 43.529 42.059 0.311 0.000 1.109 180 L HN 0.513 nan 8.230 nan 0.000 0.462 181 S N 0.837 116.670 115.700 0.222 0.000 2.632 181 S HA 0.392 4.938 4.470 0.126 0.000 0.271 181 S C 0.986 175.537 174.600 -0.081 0.000 1.260 181 S CA -0.240 57.890 58.200 -0.117 0.000 1.010 181 S CB 1.669 64.764 63.200 -0.174 0.000 0.965 181 S HN 0.699 nan 8.310 nan 0.000 0.534 182 A N 1.706 124.431 122.820 -0.158 0.000 1.917 182 A HA -0.185 4.211 4.320 0.126 0.000 0.219 182 A C 2.153 179.628 177.584 -0.182 0.000 1.182 182 A CA 2.105 54.106 52.037 -0.059 0.000 0.633 182 A CB -1.033 18.030 19.000 0.104 0.000 0.819 182 A HN 0.967 nan 8.150 nan 0.000 0.448 183 K N -0.322 119.723 120.400 -0.592 0.000 2.026 183 K HA -0.154 4.241 4.320 0.126 0.000 0.208 183 K C 1.794 178.205 176.600 -0.315 0.000 1.048 183 K CA 1.703 57.442 56.287 -0.913 0.000 0.929 183 K CB -0.329 31.560 32.500 -1.019 0.000 0.713 183 K HN 0.670 nan 8.250 nan 0.000 0.439 184 N N -0.773 117.844 118.700 -0.139 0.000 2.244 184 N HA -0.179 4.637 4.740 0.126 0.000 0.183 184 N C 1.660 177.207 175.510 0.061 0.000 1.016 184 N CA 0.839 53.880 53.050 -0.015 0.000 0.866 184 N CB -0.123 38.387 38.487 0.039 0.000 0.980 184 N HN 0.207 nan 8.380 nan 0.000 0.430 185 Y N 1.471 121.745 120.300 -0.042 0.000 2.145 185 Y HA -0.133 4.494 4.550 0.128 0.000 0.286 185 Y C 2.457 178.355 175.900 -0.004 0.000 1.145 185 Y CA 1.765 59.868 58.100 0.005 0.000 1.148 185 Y CB -0.601 37.876 38.460 0.027 0.000 0.981 185 Y HN -0.030 nan 8.280 nan 0.000 0.507 186 G N -0.235 108.669 108.800 0.174 0.000 2.432 186 G HA2 -0.280 3.755 3.960 0.126 0.000 0.219 186 G HA3 -0.280 3.755 3.960 0.126 0.000 0.219 186 G C 1.758 176.703 174.900 0.075 0.000 1.135 186 G CA 0.765 45.932 45.100 0.112 0.000 0.767 186 G HN 0.373 nan 8.290 nan 0.000 0.550 187 R N 0.549 121.077 120.500 0.046 0.000 2.073 187 R HA -0.007 4.409 4.340 0.126 0.000 0.234 187 R C 2.835 179.179 176.300 0.073 0.000 1.134 187 R CA 1.516 57.669 56.100 0.087 0.000 0.952 187 R CB -0.411 29.917 30.300 0.046 0.000 0.850 187 R HN 0.267 nan 8.270 nan 0.000 0.433 188 A N 0.374 123.192 122.820 -0.002 0.000 1.908 188 A HA -0.117 4.279 4.320 0.126 0.000 0.218 188 A C 2.291 179.836 177.584 -0.064 0.000 1.181 188 A CA 1.654 53.660 52.037 -0.052 0.000 0.627 188 A CB -0.613 18.316 19.000 -0.119 0.000 0.818 188 A HN 0.240 nan 8.150 nan 0.000 0.445 189 V N -1.166 118.710 119.914 -0.064 0.000 2.255 189 V HA -0.301 3.895 4.120 0.126 0.000 0.247 189 V C 2.402 178.513 176.094 0.029 0.000 1.051 189 V CA 2.274 64.561 62.300 -0.022 0.000 1.018 189 V CB -1.040 30.763 31.823 -0.033 0.000 0.641 189 V HN 0.759 nan 8.190 nan 0.000 0.445 190 Y N 1.393 121.678 120.300 -0.024 0.000 2.165 190 Y HA -0.214 4.413 4.550 0.128 0.000 0.286 190 Y C 2.533 178.427 175.900 -0.012 0.000 1.155 190 Y CA 1.925 60.019 58.100 -0.010 0.000 1.164 190 Y CB -0.330 38.133 38.460 0.006 0.000 0.978 190 Y HN 0.282 nan 8.280 nan 0.000 0.513 191 E N -0.472 119.503 120.200 -0.374 0.000 2.110 191 E HA -0.197 4.228 4.350 0.126 0.000 0.193 191 E C 2.485 178.919 176.600 -0.277 0.000 0.988 191 E CA 1.325 57.476 56.400 -0.415 0.000 0.804 191 E CB -0.893 28.698 29.700 -0.180 0.000 0.745 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 C N 0.591 119.788 119.300 -0.172 0.000 2.462 192 C HA -0.052 4.484 4.460 0.126 0.000 0.278 192 C C 2.867 177.779 174.990 -0.130 0.000 1.253 192 C CA 0.328 59.272 59.018 -0.124 0.000 1.713 192 C CB -1.097 26.596 27.740 -0.078 0.000 2.049 192 C HN 0.358 nan 8.230 nan 0.000 0.477 193 L N 1.314 122.467 121.223 -0.117 0.000 2.046 193 L HA -0.158 4.257 4.340 0.126 0.000 0.208 193 L C 2.867 179.668 176.870 -0.114 0.000 1.077 193 L CA 1.809 56.593 54.840 -0.092 0.000 0.747 193 L CB -0.790 41.249 42.059 -0.033 0.000 0.896 193 L HN 0.473 nan 8.230 nan 0.000 0.432 194 R N 0.663 121.048 120.500 -0.191 0.000 2.193 194 R HA -0.078 4.338 4.340 0.126 0.000 0.229 194 R C 1.913 178.134 176.300 -0.132 0.000 1.110 194 R CA 1.320 57.318 56.100 -0.169 0.000 0.988 194 R CB -0.746 29.359 30.300 -0.324 0.000 0.871 194 R HN 0.269 nan 8.270 nan 0.000 0.458 195 G N -0.578 108.133 108.800 -0.147 0.000 2.813 195 G HA2 0.224 4.259 3.960 0.126 0.000 0.209 195 G HA3 0.224 4.259 3.960 0.126 0.000 0.209 195 G C 0.927 175.769 174.900 -0.098 0.000 1.150 195 G CA 0.306 45.335 45.100 -0.119 0.000 0.785 195 G HN 0.603 nan 8.290 nan 0.000 0.535 196 G N -0.879 107.865 108.800 -0.092 0.000 2.260 196 G HA2 -0.181 3.855 3.960 0.126 0.000 0.179 196 G HA3 -0.181 3.855 3.960 0.126 0.000 0.179 196 G C 0.318 175.159 174.900 -0.097 0.000 1.002 196 G CA -0.250 44.800 45.100 -0.084 0.000 0.677 196 G HN 0.333 nan 8.290 nan 0.000 0.486 197 L N 1.228 122.389 121.223 -0.103 0.000 2.436 197 L HA 0.360 4.775 4.340 0.126 0.000 0.265 197 L C 1.029 177.800 176.870 -0.165 0.000 1.168 197 L CA -0.530 54.248 54.840 -0.105 0.000 0.815 197 L CB 0.546 42.562 42.059 -0.072 0.000 1.109 197 L HN 0.011 nan 8.230 nan 0.000 0.462 198 D N 1.029 121.268 120.400 -0.268 0.000 2.216 198 D HA 0.074 4.789 4.640 0.126 0.000 0.208 198 D C -0.126 175.803 176.300 -0.618 0.000 0.960 198 D CA 1.369 55.043 54.000 -0.543 0.000 0.861 198 D CB 0.363 40.639 40.800 -0.875 0.000 0.985 198 D HN 0.145 nan 8.370 nan 0.000 0.493 199 F N 0.024 119.915 119.950 -0.099 0.000 2.603 199 F HA 0.346 4.949 4.527 0.128 0.000 0.317 199 F C 0.620 176.223 175.800 -0.329 0.000 1.066 199 F CA -1.041 56.824 58.000 -0.225 0.000 0.941 199 F CB 1.641 40.447 39.000 -0.324 0.000 1.291 199 F HN -0.347 nan 8.300 nan 0.000 0.472 203 D N 0.370 120.876 120.400 0.177 0.000 2.368 203 D HA 0.038 4.754 4.640 0.126 0.000 0.240 203 D C 1.615 177.894 176.300 -0.034 0.000 1.169 203 D CA -0.079 53.963 54.000 0.071 0.000 0.906 203 D CB 0.973 41.826 40.800 0.088 0.000 1.187 203 D HN 0.324 nan 8.370 nan 0.000 0.435 204 E N 2.057 122.103 120.200 -0.257 0.000 2.204 204 E HA -0.276 4.149 4.350 0.126 0.000 0.195 204 E C 0.738 177.244 176.600 -0.157 0.000 0.990 204 E CA 1.309 57.474 56.400 -0.392 0.000 0.821 204 E CB -0.524 28.633 29.700 -0.905 0.000 0.750 204 E HN 0.581 nan 8.360 nan 0.000 0.477 205 N N 0.450 119.099 118.700 -0.085 0.000 2.409 205 N HA -0.002 4.813 4.740 0.126 0.000 0.179 205 N C -0.081 175.442 175.510 0.022 0.000 1.032 205 N CA 0.197 53.233 53.050 -0.023 0.000 0.898 205 N CB 0.471 38.956 38.487 -0.003 0.000 0.971 205 N HN -0.051 nan 8.380 nan 0.000 0.441 206 V N 2.274 122.217 119.914 0.050 0.000 2.381 206 V HA 0.063 4.259 4.120 0.126 0.000 0.257 206 V C 0.172 176.328 176.094 0.103 0.000 1.057 206 V CA 0.357 62.706 62.300 0.082 0.000 1.013 206 V CB 0.202 32.093 31.823 0.112 0.000 1.069 206 V HN 0.260 nan 8.190 nan 0.000 0.484 207 N N 2.520 121.277 118.700 0.094 0.000 3.039 207 N HA 0.242 5.058 4.740 0.126 0.000 0.188 207 N C -0.148 175.446 175.510 0.139 0.000 1.310 207 N CA -0.340 52.772 53.050 0.103 0.000 1.111 207 N CB 0.595 39.112 38.487 0.049 0.000 1.311 207 N HN 0.494 nan 8.380 nan 0.000 0.490 208 S N 0.240 116.008 115.700 0.114 0.000 2.677 208 S HA 0.456 5.001 4.470 0.126 0.000 0.283 208 S C -1.753 172.905 174.600 0.096 0.000 1.159 208 S CA -0.408 57.885 58.200 0.155 0.000 1.001 208 S CB 1.236 64.592 63.200 0.259 0.000 1.032 208 S HN 0.250 nan 8.310 nan 0.000 0.487 209 Q N 3.309 123.156 119.800 0.079 0.000 2.544 209 Q HA 0.499 4.914 4.340 0.126 0.000 0.291 209 Q C -2.044 173.999 176.000 0.072 0.000 1.068 209 Q CA -1.786 54.059 55.803 0.071 0.000 0.785 209 Q CB 1.521 30.305 28.738 0.077 0.000 1.481 209 Q HN 0.266 nan 8.270 nan 0.000 0.430 210 P HA -0.204 nan 4.420 nan 0.000 0.217 210 P C 0.448 177.838 177.300 0.150 0.000 1.158 210 P CA 1.382 64.541 63.100 0.099 0.000 0.887 210 P CB 0.109 31.870 31.700 0.102 0.000 0.792 211 F N -1.650 118.305 119.950 0.008 0.000 2.710 211 F HA 0.272 4.874 4.527 0.125 0.000 0.298 211 F C 1.057 176.858 175.800 0.002 0.000 1.137 211 F CA 0.436 58.440 58.000 0.007 0.000 1.444 211 F CB 0.102 39.109 39.000 0.013 0.000 1.111 211 F HN -0.180 nan 8.300 nan 0.000 0.580 212 M N 1.436 121.016 119.600 -0.033 0.000 2.210 212 M HA 0.293 4.849 4.480 0.126 0.000 0.235 212 M C -1.126 175.145 176.300 -0.048 0.000 0.974 212 M CA -0.565 54.672 55.300 -0.105 0.000 1.043 212 M CB 0.458 33.004 32.600 -0.091 0.000 2.331 212 M HN -0.367 nan 8.290 nan 0.000 0.452 213 R N 3.085 123.536 120.500 -0.083 0.000 2.641 213 R HA 0.148 4.563 4.340 0.126 0.000 0.269 213 R C 1.178 177.422 176.300 -0.095 0.000 1.074 213 R CA -0.083 55.969 56.100 -0.081 0.000 1.133 213 R CB 0.364 30.565 30.300 -0.165 0.000 1.029 213 R HN 0.906 nan 8.270 nan 0.000 0.488 214 W N 4.226 125.450 121.300 -0.127 0.000 2.335 214 W HA -0.203 4.532 4.660 0.125 0.000 0.311 214 W C 1.227 177.573 176.519 -0.289 0.000 1.213 214 W CA 0.826 58.050 57.345 -0.202 0.000 1.274 214 W CB -0.551 28.709 29.460 -0.334 0.000 1.148 214 W HN 0.580 nan 8.180 nan 0.000 0.498 215 R N 1.014 120.676 120.500 -1.398 0.000 2.081 215 R HA -0.160 4.256 4.340 0.126 0.000 0.235 215 R C 1.941 178.005 176.300 -0.392 0.000 1.131 215 R CA 2.234 57.582 56.100 -1.253 0.000 0.960 215 R CB -0.422 28.896 30.300 -1.635 0.000 0.856 215 R HN 0.015 nan 8.270 nan 0.000 0.436 216 D N -0.254 119.964 120.400 -0.304 0.000 2.117 216 D HA -0.195 4.521 4.640 0.126 0.000 0.197 216 D C 1.879 178.263 176.300 0.141 0.000 0.987 216 D CA 1.054 55.009 54.000 -0.076 0.000 0.829 216 D CB -0.216 40.568 40.800 -0.028 0.000 0.961 216 D HN 0.261 nan 8.370 nan 0.000 0.460 217 R N -0.244 120.342 120.500 0.144 0.000 2.073 217 R HA -0.144 4.272 4.340 0.126 0.000 0.234 217 R C 2.267 178.791 176.300 0.374 0.000 1.134 217 R CA 1.021 57.259 56.100 0.230 0.000 0.952 217 R CB -0.313 30.077 30.300 0.149 0.000 0.850 217 R HN 0.015 nan 8.270 nan 0.000 0.433 218 F N 1.119 121.171 119.950 0.170 0.000 2.095 218 F HA -0.211 4.392 4.527 0.127 0.000 0.298 218 F C 2.264 178.134 175.800 0.115 0.000 1.104 218 F CA 1.122 59.245 58.000 0.206 0.000 1.232 218 F CB -0.933 38.315 39.000 0.413 0.000 0.987 218 F HN 0.086 nan 8.300 nan 0.000 0.475 219 L N -1.489 119.927 121.223 0.322 0.000 2.017 219 L HA -0.256 4.159 4.340 0.126 0.000 0.208 219 L C 2.337 179.195 176.870 -0.021 0.000 1.073 219 L CA 1.502 56.397 54.840 0.092 0.000 0.745 219 L CB -0.466 41.560 42.059 -0.055 0.000 0.894 219 L HN -0.025 nan 8.230 nan 0.000 0.432 220 F N -1.201 118.799 119.950 0.084 0.000 2.259 220 F HA -0.158 4.444 4.527 0.126 0.000 0.298 220 F C 2.575 178.386 175.800 0.019 0.000 1.088 220 F CA 0.994 59.023 58.000 0.048 0.000 1.358 220 F CB -0.988 38.040 39.000 0.046 0.000 1.040 220 F HN 0.174 nan 8.300 nan 0.000 0.505 221 C N -0.277 119.125 119.300 0.169 0.000 2.425 221 C HA -0.095 4.441 4.460 0.126 0.000 0.277 221 C C 3.103 178.050 174.990 -0.071 0.000 1.280 221 C CA 0.987 59.984 59.018 -0.036 0.000 1.744 221 C CB -1.507 26.077 27.740 -0.260 0.000 1.989 221 C HN 0.501 nan 8.230 nan 0.000 0.491 222 A N 0.183 122.974 122.820 -0.049 0.000 1.877 222 A HA -0.227 4.169 4.320 0.126 0.000 0.216 222 A C 2.156 179.707 177.584 -0.054 0.000 1.186 222 A CA 1.846 53.799 52.037 -0.140 0.000 0.620 222 A CB -0.689 18.293 19.000 -0.030 0.000 0.822 222 A HN 0.695 nan 8.150 nan 0.000 0.443 223 E N -0.120 120.126 120.200 0.076 0.000 2.058 223 E HA -0.169 4.256 4.350 0.126 0.000 0.194 223 E C 2.189 178.838 176.600 0.081 0.000 0.997 223 E CA 1.120 57.594 56.400 0.123 0.000 0.801 223 E CB -0.252 29.523 29.700 0.125 0.000 0.746 223 E HN 0.531 nan 8.360 nan 0.000 0.450 224 A N 1.263 124.125 122.820 0.070 0.000 1.877 224 A HA -0.194 4.201 4.320 0.126 0.000 0.216 224 A C 2.223 179.867 177.584 0.100 0.000 1.186 224 A CA 1.807 53.898 52.037 0.090 0.000 0.620 224 A CB -0.819 18.255 19.000 0.123 0.000 0.822 224 A HN 0.405 nan 8.150 nan 0.000 0.443 225 L N -3.030 118.183 121.223 -0.017 0.000 2.093 225 L HA -0.073 4.342 4.340 0.126 0.000 0.208 225 L C 2.232 179.069 176.870 -0.055 0.000 1.085 225 L CA 1.874 56.672 54.840 -0.069 0.000 0.755 225 L CB -1.276 40.681 42.059 -0.170 0.000 0.904 225 L HN 0.267 nan 8.230 nan 0.000 0.435 226 Y N 0.738 121.069 120.300 0.052 0.000 2.242 226 Y HA -0.112 4.514 4.550 0.126 0.000 0.291 226 Y C 2.787 178.707 175.900 0.033 0.000 1.137 226 Y CA 1.487 59.606 58.100 0.032 0.000 1.181 226 Y CB -0.645 37.822 38.460 0.012 0.000 0.989 226 Y HN 0.338 nan 8.280 nan 0.000 0.527 227 K N 0.120 120.619 120.400 0.164 0.000 2.057 227 K HA -0.127 4.269 4.320 0.126 0.000 0.206 227 K C 2.255 178.962 176.600 0.179 0.000 1.050 227 K CA 1.125 57.453 56.287 0.069 0.000 0.935 227 K CB -0.214 32.189 32.500 -0.162 0.000 0.715 227 K HN 0.208 nan 8.250 nan 0.000 0.439 228 A N 1.080 124.069 122.820 0.283 0.000 1.930 228 A HA -0.211 4.184 4.320 0.126 0.000 0.217 228 A C 2.073 179.742 177.584 0.142 0.000 1.175 228 A CA 1.553 53.755 52.037 0.276 0.000 0.627 228 A CB -0.551 18.570 19.000 0.202 0.000 0.815 228 A HN 0.558 nan 8.150 nan 0.000 0.443 229 Q N -0.559 119.315 119.800 0.124 0.000 2.079 229 Q HA -0.090 4.326 4.340 0.126 0.000 0.200 229 Q C 2.159 178.215 176.000 0.093 0.000 0.974 229 Q CA 1.496 57.358 55.803 0.098 0.000 0.840 229 Q CB -0.327 28.490 28.738 0.132 0.000 0.898 229 Q HN 0.596 nan 8.270 nan 0.000 0.430 230 A N 0.685 123.570 122.820 0.109 0.000 1.930 230 A HA -0.225 4.171 4.320 0.126 0.000 0.217 230 A C 1.885 179.511 177.584 0.071 0.000 1.175 230 A CA 1.583 53.667 52.037 0.078 0.000 0.627 230 A CB -0.604 18.438 19.000 0.069 0.000 0.815 230 A HN 0.616 nan 8.150 nan 0.000 0.443 231 E N -0.333 119.924 120.200 0.095 0.000 2.047 231 E HA -0.166 4.260 4.350 0.126 0.000 0.191 231 E C 2.057 178.695 176.600 0.062 0.000 0.987 231 E CA 1.838 58.293 56.400 0.091 0.000 0.799 231 E CB -0.107 29.683 29.700 0.149 0.000 0.752 231 E HN 0.709 nan 8.360 nan 0.000 0.449 232 T N -3.685 110.902 114.554 0.054 0.000 3.035 232 T HA 0.214 4.640 4.350 0.126 0.000 0.259 232 T C 1.596 176.309 174.700 0.022 0.000 1.078 232 T CA 0.803 62.920 62.100 0.028 0.000 1.132 232 T CB 0.370 69.244 68.868 0.010 0.000 0.900 232 T HN 0.376 nan 8.240 nan 0.000 0.480 233 G N 1.139 109.956 108.800 0.029 0.000 2.179 233 G HA2 -0.222 3.813 3.960 0.126 0.000 0.260 233 G HA3 -0.222 3.813 3.960 0.126 0.000 0.260 233 G C -0.197 174.712 174.900 0.015 0.000 0.977 233 G CA 0.198 45.313 45.100 0.024 0.000 0.641 233 G HN 0.668 nan 8.290 nan 0.000 0.533 234 E N -0.166 120.037 120.200 0.004 0.000 2.204 234 E HA 0.577 5.003 4.350 0.126 0.000 0.276 234 E C 0.417 177.006 176.600 -0.019 0.000 0.974 234 E CA -0.963 55.427 56.400 -0.017 0.000 0.815 234 E CB 1.602 31.277 29.700 -0.041 0.000 1.119 234 E HN 0.332 nan 8.360 nan 0.000 0.393 235 I N 3.228 123.780 120.570 -0.030 0.000 2.648 235 I HA -0.000 4.245 4.170 0.126 0.000 0.284 235 I C 0.424 176.500 176.117 -0.068 0.000 1.153 235 I CA 0.419 61.706 61.300 -0.021 0.000 1.426 235 I CB 0.115 38.106 38.000 -0.014 0.000 1.381 235 I HN 0.184 nan 8.210 nan 0.000 0.571 236 K N 4.399 124.780 120.400 -0.031 0.000 2.340 236 K HA 0.797 5.192 4.320 0.126 0.000 0.244 236 K C -0.314 176.306 176.600 0.033 0.000 0.973 236 K CA -0.755 55.500 56.287 -0.053 0.000 0.828 236 K CB 2.235 34.720 32.500 -0.026 0.000 1.226 236 K HN 0.778 nan 8.250 nan 0.000 0.437 237 G N 0.104 108.983 108.800 0.132 0.000 2.690 237 G HA2 0.380 4.416 3.960 0.126 0.000 0.293 237 G HA3 0.380 4.416 3.960 0.126 0.000 0.293 237 G C -1.878 173.171 174.900 0.248 0.000 1.399 237 G CA -0.286 44.981 45.100 0.279 0.000 0.890 237 G HN 0.542 nan 8.290 nan 0.000 0.485 238 H N 0.749 119.851 119.070 0.054 0.000 2.744 238 H HA 0.323 4.954 4.556 0.125 0.000 0.339 238 H C -1.017 174.308 175.328 -0.005 0.000 1.004 238 H CA -0.551 55.464 56.048 -0.055 0.000 1.257 238 H CB 1.335 31.064 29.762 -0.056 0.000 1.552 238 H HN 0.356 nan 8.280 nan 0.000 0.522 239 Y N 5.681 125.681 120.300 -0.500 0.000 2.674 239 Y HA 0.083 4.709 4.550 0.127 0.000 0.354 239 Y C 0.622 176.398 175.900 -0.207 0.000 1.089 239 Y CA -0.563 57.335 58.100 -0.337 0.000 1.444 239 Y CB -0.537 37.691 38.460 -0.386 0.000 1.187 239 Y HN 0.360 nan 8.280 nan 0.000 0.523 240 L N 3.990 125.221 121.223 0.013 0.000 2.325 240 L HA 0.152 4.567 4.340 0.126 0.000 0.284 240 L C 0.732 177.603 176.870 0.002 0.000 1.089 240 L CA 0.037 54.782 54.840 -0.158 0.000 0.836 240 L CB 0.171 41.759 42.059 -0.785 0.000 1.184 240 L HN 0.608 nan 8.230 nan 0.000 0.444 241 N N 2.301 121.106 118.700 0.175 0.000 2.438 241 N HA 0.145 4.960 4.740 0.126 0.000 0.267 241 N C 0.638 176.329 175.510 0.301 0.000 1.222 241 N CA -0.064 53.121 53.050 0.226 0.000 0.930 241 N CB 0.904 39.514 38.487 0.205 0.000 1.083 241 N HN 0.770 nan 8.380 nan 0.000 0.476 242 A N 2.879 125.829 122.820 0.217 0.000 2.348 242 A HA 0.098 4.493 4.320 0.126 0.000 0.224 242 A C 0.578 178.199 177.584 0.062 0.000 1.227 242 A CA -0.166 51.950 52.037 0.131 0.000 0.885 242 A CB 0.116 19.157 19.000 0.068 0.000 0.933 242 A HN 0.590 nan 8.150 nan 0.000 0.506 243 T N 1.787 116.434 114.554 0.155 0.000 2.908 243 T HA 0.459 4.884 4.350 0.126 0.000 0.301 243 T C 0.275 174.995 174.700 0.033 0.000 1.019 243 T CA 0.924 63.125 62.100 0.168 0.000 1.152 243 T CB 0.793 69.723 68.868 0.103 0.000 0.966 243 T HN 0.716 nan 8.240 nan 0.000 0.540 244 A N 2.323 125.150 122.820 0.012 0.000 2.567 244 A HA 0.820 5.215 4.320 0.126 0.000 0.289 244 A C 1.313 178.881 177.584 -0.026 0.000 1.177 244 A CA -0.283 51.725 52.037 -0.049 0.000 0.694 244 A CB 0.565 19.485 19.000 -0.133 0.000 1.292 244 A HN 0.757 nan 8.150 nan 0.000 0.425 245 G N -0.874 107.905 108.800 -0.036 0.000 2.464 245 G HA2 0.346 4.382 3.960 0.126 0.000 0.217 245 G HA3 0.346 4.382 3.960 0.126 0.000 0.217 245 G C 0.691 175.578 174.900 -0.022 0.000 1.138 245 G CA 1.807 46.893 45.100 -0.022 0.000 0.793 245 G HN 1.581 nan 8.290 nan 0.000 0.539 246 T N -4.256 110.275 114.554 -0.037 0.000 2.901 246 T HA 0.304 4.730 4.350 0.126 0.000 0.293 246 T C 0.937 175.604 174.700 -0.055 0.000 1.084 246 T CA -0.199 61.879 62.100 -0.036 0.000 1.008 246 T CB 1.390 70.237 68.868 -0.035 0.000 1.170 246 T HN -0.078 nan 8.240 nan 0.000 0.509 247 C N 0.567 119.838 119.300 -0.050 0.000 2.425 247 C HA -0.010 4.525 4.460 0.126 0.000 0.277 247 C C 2.643 177.577 174.990 -0.094 0.000 1.280 247 C CA 0.903 59.880 59.018 -0.070 0.000 1.744 247 C CB -1.370 26.340 27.740 -0.050 0.000 1.989 247 C HN 1.015 nan 8.230 nan 0.000 0.491 248 E N 1.340 121.495 120.200 -0.075 0.000 2.051 248 E HA -0.161 4.264 4.350 0.126 0.000 0.192 248 E C 1.697 178.227 176.600 -0.116 0.000 0.991 248 E CA 1.400 57.752 56.400 -0.080 0.000 0.799 248 E CB -0.345 29.324 29.700 -0.051 0.000 0.748 248 E HN 0.550 nan 8.360 nan 0.000 0.449 249 D N -0.143 120.183 120.400 -0.123 0.000 2.144 249 D HA -0.142 4.574 4.640 0.126 0.000 0.200 249 D C 1.858 177.988 176.300 -0.285 0.000 0.978 249 D CA 0.796 54.683 54.000 -0.189 0.000 0.833 249 D CB -0.225 40.478 40.800 -0.162 0.000 0.961 249 D HN 0.176 nan 8.370 nan 0.000 0.470 250 M N -0.248 119.218 119.600 -0.223 0.000 2.086 250 M HA -0.182 4.373 4.480 0.126 0.000 0.261 250 M C 1.747 177.882 176.300 -0.275 0.000 1.067 250 M CA 1.258 56.416 55.300 -0.237 0.000 1.116 250 M CB 0.039 32.526 32.600 -0.188 0.000 1.348 250 M HN -0.102 nan 8.290 nan 0.000 0.407 251 M N 0.323 119.768 119.600 -0.258 0.000 2.117 251 M HA -0.178 4.378 4.480 0.126 0.000 0.262 251 M C 1.962 178.097 176.300 -0.274 0.000 1.065 251 M CA 1.744 56.857 55.300 -0.312 0.000 1.114 251 M CB -1.242 31.210 32.600 -0.247 0.000 1.361 251 M HN 0.278 nan 8.290 nan 0.000 0.408 252 K N -0.210 120.055 120.400 -0.224 0.000 2.063 252 K HA -0.154 4.242 4.320 0.126 0.000 0.208 252 K C 2.139 178.605 176.600 -0.224 0.000 1.048 252 K CA 1.378 57.571 56.287 -0.157 0.000 0.928 252 K CB -0.048 32.369 32.500 -0.138 0.000 0.713 252 K HN 0.324 nan 8.250 nan 0.000 0.442 253 R N -0.112 120.075 120.500 -0.522 0.000 2.075 253 R HA -0.044 4.372 4.340 0.126 0.000 0.232 253 R C 2.385 178.731 176.300 0.077 0.000 1.126 253 R CA 1.162 56.918 56.100 -0.574 0.000 0.963 253 R CB -0.318 29.512 30.300 -0.783 0.000 0.858 253 R HN 0.158 nan 8.270 nan 0.000 0.435 254 A N 0.879 123.672 122.820 -0.045 0.000 1.902 254 A HA -0.108 4.287 4.320 0.126 0.000 0.217 254 A C 2.366 180.022 177.584 0.120 0.000 1.181 254 A CA 1.301 53.346 52.037 0.015 0.000 0.623 254 A CB -0.554 18.282 19.000 -0.272 0.000 0.818 254 A HN 0.112 nan 8.150 nan 0.000 0.443 255 V N -1.271 118.660 119.914 0.029 0.000 2.407 255 V HA -0.226 3.969 4.120 0.126 0.000 0.248 255 V C 2.262 178.559 176.094 0.338 0.000 1.055 255 V CA 2.115 64.530 62.300 0.192 0.000 1.049 255 V CB -0.837 31.055 31.823 0.115 0.000 0.662 255 V HN 0.627 nan 8.190 nan 0.000 0.455 256 F N 1.352 121.452 119.950 0.249 0.000 2.186 256 F HA -0.042 4.561 4.527 0.126 0.000 0.299 256 F C 2.246 178.256 175.800 0.350 0.000 1.090 256 F CA 0.932 59.127 58.000 0.324 0.000 1.307 256 F CB -0.728 38.554 39.000 0.470 0.000 1.019 256 F HN 0.091 nan 8.300 nan 0.000 0.489 257 A N 0.645 123.654 122.820 0.315 0.000 1.902 257 A HA -0.196 4.200 4.320 0.126 0.000 0.217 257 A C 2.476 180.105 177.584 0.074 0.000 1.181 257 A CA 1.491 53.606 52.037 0.129 0.000 0.623 257 A CB -0.751 18.343 19.000 0.156 0.000 0.818 257 A HN 0.292 nan 8.150 nan 0.000 0.443 258 R N -0.072 120.526 120.500 0.163 0.000 2.083 258 R HA -0.168 4.247 4.340 0.126 0.000 0.237 258 R C 2.144 178.499 176.300 0.092 0.000 1.137 258 R CA 1.964 58.154 56.100 0.149 0.000 0.951 258 R CB -0.600 29.844 30.300 0.240 0.000 0.851 258 R HN 0.788 nan 8.270 nan 0.000 0.434 259 E N 0.294 120.551 120.200 0.095 0.000 2.085 259 E HA -0.178 4.247 4.350 0.126 0.000 0.194 259 E C 2.022 178.609 176.600 -0.021 0.000 0.994 259 E CA 1.135 57.575 56.400 0.067 0.000 0.801 259 E CB -0.086 29.713 29.700 0.166 0.000 0.743 259 E HN 0.324 nan 8.360 nan 0.000 0.453 260 L N -0.532 120.606 121.223 -0.141 0.000 2.465 260 L HA 0.025 4.440 4.340 0.126 0.000 0.224 260 L C 1.632 178.546 176.870 0.073 0.000 1.145 260 L CA 0.589 55.373 54.840 -0.094 0.000 0.834 260 L CB -0.188 41.743 42.059 -0.214 0.000 0.944 260 L HN 0.435 nan 8.230 nan 0.000 0.451 261 G N 0.392 109.230 108.800 0.064 0.000 2.153 261 G HA2 -0.267 3.769 3.960 0.126 0.000 0.252 261 G HA3 -0.267 3.769 3.960 0.126 0.000 0.252 261 G C 0.414 175.399 174.900 0.143 0.000 0.994 261 G CA 0.285 45.446 45.100 0.103 0.000 0.698 261 G HN 0.280 nan 8.290 nan 0.000 0.521 262 V N -2.187 117.781 119.914 0.089 0.000 3.133 262 V HA 0.694 4.890 4.120 0.126 0.000 0.305 262 V C 0.013 176.129 176.094 0.037 0.000 1.084 262 V CA -0.746 61.576 62.300 0.037 0.000 1.089 262 V CB 1.165 32.954 31.823 -0.057 0.000 1.073 262 V HN 0.086 nan 8.190 nan 0.000 0.477 263 P HA 0.319 nan 4.420 nan 0.000 0.239 263 P C 0.053 177.355 177.300 0.004 0.000 1.188 263 P CA 0.606 63.723 63.100 0.028 0.000 0.794 263 P CB 0.654 32.392 31.700 0.063 0.000 0.937 264 I N 0.076 120.653 120.570 0.011 0.000 2.775 264 I HA 0.304 4.550 4.170 0.126 0.000 0.295 264 I C -1.160 174.945 176.117 -0.020 0.000 1.287 264 I CA -1.292 59.989 61.300 -0.031 0.000 1.029 264 I CB 2.526 40.483 38.000 -0.073 0.000 1.282 264 I HN -0.302 nan 8.210 nan 0.000 0.426 265 V N 4.103 123.999 119.914 -0.031 0.000 3.166 265 V HA 0.728 4.923 4.120 0.126 0.000 0.317 265 V C -0.656 175.437 176.094 -0.001 0.000 1.136 265 V CA -0.769 61.530 62.300 -0.002 0.000 1.035 265 V CB 1.926 33.776 31.823 0.044 0.000 1.110 265 V HN 0.894 nan 8.190 nan 0.000 0.450 266 M N 1.414 121.056 119.600 0.069 0.000 2.550 266 M HA 0.725 5.280 4.480 0.126 0.000 0.292 266 M C -1.917 174.498 176.300 0.192 0.000 1.221 266 M CA -0.420 54.953 55.300 0.122 0.000 0.873 266 M CB 2.260 34.971 32.600 0.185 0.000 1.727 266 M HN 1.162 nan 8.290 nan 0.000 0.459 267 H N 1.016 120.117 119.070 0.052 0.000 3.029 267 H HA 0.424 5.056 4.556 0.126 0.000 0.358 267 H C -1.959 173.416 175.328 0.078 0.000 1.129 267 H CA -0.559 55.516 56.048 0.044 0.000 1.230 267 H CB 1.625 31.397 29.762 0.017 0.000 1.827 267 H HN 0.641 nan 8.280 nan 0.000 0.530 268 D N 4.920 125.094 120.400 -0.376 0.000 2.468 268 D HA 0.008 4.723 4.640 0.126 0.000 0.218 268 D C 0.839 176.819 176.300 -0.533 0.000 1.155 268 D CA -0.190 53.655 54.000 -0.258 0.000 0.924 268 D CB -0.073 40.624 40.800 -0.171 0.000 1.029 268 D HN 0.613 nan 8.370 nan 0.000 0.515 269 Y N 1.454 121.435 120.300 -0.531 0.000 2.333 269 Y HA -0.133 4.492 4.550 0.126 0.000 0.290 269 Y C 1.279 176.896 175.900 -0.472 0.000 1.144 269 Y CA 1.084 58.889 58.100 -0.491 0.000 1.228 269 Y CB -0.496 37.796 38.460 -0.279 0.000 0.985 269 Y HN 0.257 nan 8.280 nan 0.000 0.542 270 L N 0.312 121.106 121.223 -0.714 0.000 2.162 270 L HA -0.049 4.367 4.340 0.126 0.000 0.205 270 L C 2.617 179.280 176.870 -0.344 0.000 1.086 270 L CA 1.490 55.942 54.840 -0.646 0.000 0.778 270 L CB -0.828 40.895 42.059 -0.560 0.000 0.928 270 L HN 0.411 nan 8.230 nan 0.000 0.446 271 T N -3.345 111.055 114.554 -0.257 0.000 2.942 271 T HA 0.001 4.427 4.350 0.126 0.000 0.265 271 T C 1.897 176.514 174.700 -0.139 0.000 1.062 271 T CA 0.799 62.801 62.100 -0.163 0.000 1.139 271 T CB -0.502 68.293 68.868 -0.121 0.000 0.883 271 T HN 0.314 nan 8.240 nan 0.000 0.468 272 G N 1.485 110.170 108.800 -0.191 0.000 2.394 272 G HA2 0.424 4.460 3.960 0.126 0.000 0.214 272 G HA3 0.424 4.460 3.960 0.126 0.000 0.214 272 G C 0.854 175.743 174.900 -0.018 0.000 1.176 272 G CA 0.258 45.328 45.100 -0.050 0.000 0.786 272 G HN 1.253 nan 8.290 nan 0.000 0.533 273 G N -2.048 106.682 108.800 -0.117 0.000 2.576 273 G HA2 0.007 4.042 3.960 0.126 0.000 0.686 273 G HA3 0.007 4.042 3.960 0.126 0.000 0.686 273 G C 0.087 174.946 174.900 -0.069 0.000 1.242 273 G CA -0.180 44.851 45.100 -0.115 0.000 0.819 273 G HN 0.082 nan 8.290 nan 0.000 0.655 274 F N 0.646 120.657 119.950 0.102 0.000 2.171 274 F HA -0.006 4.596 4.527 0.126 0.000 0.300 274 F C 3.093 178.935 175.800 0.070 0.000 1.090 274 F CA 2.286 60.351 58.000 0.107 0.000 1.293 274 F CB -0.488 38.557 39.000 0.074 0.000 1.013 274 F HN 0.548 nan 8.300 nan 0.000 0.486 275 T N -0.361 114.322 114.554 0.214 0.000 2.746 275 T HA -0.167 4.259 4.350 0.126 0.000 0.267 275 T C 2.285 177.020 174.700 0.058 0.000 1.039 275 T CA 1.384 63.554 62.100 0.117 0.000 1.142 275 T CB -0.578 68.344 68.868 0.090 0.000 0.866 275 T HN 0.283 nan 8.240 nan 0.000 0.444 276 A N 1.774 124.629 122.820 0.059 0.000 1.929 276 A HA -0.066 4.330 4.320 0.126 0.000 0.216 276 A C 2.252 179.803 177.584 -0.054 0.000 1.176 276 A CA 1.276 53.311 52.037 -0.003 0.000 0.628 276 A CB -0.677 18.339 19.000 0.026 0.000 0.816 276 A HN 0.512 nan 8.150 nan 0.000 0.444 277 N N -0.218 118.535 118.700 0.088 0.000 2.120 277 N HA -0.144 4.672 4.740 0.126 0.000 0.188 277 N C 1.534 177.046 175.510 0.003 0.000 1.024 277 N CA 2.013 55.122 53.050 0.097 0.000 0.852 277 N CB -0.119 38.538 38.487 0.283 0.000 1.003 277 N HN 0.423 nan 8.380 nan 0.000 0.424 278 T N -0.256 114.295 114.554 -0.005 0.000 2.821 278 T HA -0.067 4.359 4.350 0.126 0.000 0.267 278 T C 1.858 176.326 174.700 -0.386 0.000 1.046 278 T CA 1.472 63.461 62.100 -0.185 0.000 1.139 278 T CB -0.555 68.232 68.868 -0.135 0.000 0.871 278 T HN 0.284 nan 8.240 nan 0.000 0.454 279 T N 2.333 116.763 114.554 -0.208 0.000 2.652 279 T HA -0.060 4.365 4.350 0.126 0.000 0.267 279 T C 1.878 176.543 174.700 -0.060 0.000 1.039 279 T CA 0.982 63.003 62.100 -0.131 0.000 1.153 279 T CB -0.485 68.337 68.868 -0.076 0.000 0.863 279 T HN 0.109 nan 8.240 nan 0.000 0.428 280 L N 1.019 122.179 121.223 -0.104 0.000 2.083 280 L HA 0.007 4.423 4.340 0.126 0.000 0.209 280 L C 2.613 179.512 176.870 0.048 0.000 1.083 280 L CA 1.784 56.587 54.840 -0.061 0.000 0.752 280 L CB -0.979 40.941 42.059 -0.231 0.000 0.899 280 L HN 0.202 nan 8.230 nan 0.000 0.433 281 S N -1.546 114.156 115.700 0.002 0.000 2.368 281 S HA -0.232 4.313 4.470 0.126 0.000 0.225 281 S C 2.069 176.774 174.600 0.174 0.000 1.030 281 S CA 1.294 59.530 58.200 0.060 0.000 0.999 281 S CB -0.400 62.822 63.200 0.036 0.000 0.844 281 S HN 0.666 nan 8.310 nan 0.000 0.459 282 H N -0.740 118.356 119.070 0.044 0.000 2.389 282 H HA 0.019 4.651 4.556 0.126 0.000 0.299 282 H C 1.757 177.106 175.328 0.036 0.000 1.081 282 H CA 1.491 57.555 56.048 0.027 0.000 1.345 282 H CB -1.020 28.763 29.762 0.035 0.000 1.393 282 H HN 0.634 nan 8.280 nan 0.000 0.520 283 Y N 0.581 120.947 120.300 0.110 0.000 2.181 283 Y HA -0.233 4.392 4.550 0.126 0.000 0.288 283 Y C 2.492 178.425 175.900 0.055 0.000 1.146 283 Y CA 1.305 59.441 58.100 0.061 0.000 1.164 283 Y CB -0.612 37.866 38.460 0.030 0.000 0.982 283 Y HN 0.136 nan 8.280 nan 0.000 0.515 284 C N 0.298 119.676 119.300 0.130 0.000 2.429 284 C HA -0.159 4.376 4.460 0.126 0.000 0.277 284 C C 2.756 177.757 174.990 0.019 0.000 1.262 284 C CA 1.497 60.565 59.018 0.084 0.000 1.733 284 C CB -1.243 26.579 27.740 0.136 0.000 2.010 284 C HN 0.589 nan 8.230 nan 0.000 0.483 285 R N 1.799 122.267 120.500 -0.053 0.000 2.073 285 R HA -0.096 4.319 4.340 0.126 0.000 0.234 285 R C 1.509 177.743 176.300 -0.110 0.000 1.134 285 R CA 2.018 58.024 56.100 -0.157 0.000 0.952 285 R CB -0.923 29.289 30.300 -0.148 0.000 0.850 285 R HN 0.414 nan 8.270 nan 0.000 0.433 286 D N -0.259 120.060 120.400 -0.134 0.000 2.310 286 D HA -0.053 4.662 4.640 0.126 0.000 0.212 286 D C 0.420 176.606 176.300 -0.189 0.000 0.965 286 D CA 0.839 54.746 54.000 -0.154 0.000 0.879 286 D CB 0.005 40.707 40.800 -0.164 0.000 0.921 286 D HN 0.359 nan 8.370 nan 0.000 0.510 287 N N -0.784 117.771 118.700 -0.241 0.000 2.170 287 N HA 0.111 4.926 4.740 0.126 0.000 0.222 287 N C 0.851 176.330 175.510 -0.052 0.000 1.218 287 N CA 0.361 53.283 53.050 -0.213 0.000 0.889 287 N CB 1.847 40.052 38.487 -0.470 0.000 1.083 287 N HN 0.062 nan 8.380 nan 0.000 0.520 288 G N 1.640 110.472 108.800 0.053 0.000 2.198 288 G HA2 -0.268 3.767 3.960 0.126 0.000 0.260 288 G HA3 -0.268 3.767 3.960 0.126 0.000 0.260 288 G C -0.175 174.740 174.900 0.025 0.000 1.025 288 G CA 0.147 45.322 45.100 0.125 0.000 0.769 288 G HN 0.235 nan 8.290 nan 0.000 0.507 289 L N -0.079 121.217 121.223 0.121 0.000 2.307 289 L HA 0.588 5.003 4.340 0.126 0.000 0.282 289 L C 1.088 177.998 176.870 0.065 0.000 1.051 289 L CA -1.035 53.836 54.840 0.053 0.000 0.804 289 L CB 1.339 43.459 42.059 0.100 0.000 1.197 289 L HN 0.057 nan 8.230 nan 0.000 0.431 290 L N 3.491 124.661 121.223 -0.087 0.000 2.436 290 L HA 0.294 4.709 4.340 0.126 0.000 0.265 290 L C -0.478 176.331 176.870 -0.102 0.000 1.168 290 L CA -0.373 54.410 54.840 -0.095 0.000 0.815 290 L CB 1.103 43.040 42.059 -0.202 0.000 1.109 290 L HN 0.382 nan 8.230 nan 0.000 0.462 291 L N 2.318 123.455 121.223 -0.144 0.000 2.372 291 L HA 0.352 4.767 4.340 0.126 0.000 0.273 291 L C -0.683 176.008 176.870 -0.298 0.000 0.989 291 L CA -0.254 54.495 54.840 -0.152 0.000 0.841 291 L CB 1.122 43.148 42.059 -0.055 0.000 1.225 291 L HN 0.450 nan 8.230 nan 0.000 0.414 292 H N 5.454 124.243 119.070 -0.468 0.000 2.562 292 H HA 0.584 5.215 4.556 0.126 0.000 0.314 292 H C -0.880 174.317 175.328 -0.218 0.000 1.079 292 H CA -0.476 55.248 56.048 -0.541 0.000 1.349 292 H CB 0.763 29.941 29.762 -0.973 0.000 1.432 292 H HN 0.500 nan 8.280 nan 0.000 0.479 293 I N 5.725 125.957 120.570 -0.562 0.000 2.354 293 I HA 0.125 4.370 4.170 0.126 0.000 0.292 293 I C 0.084 176.036 176.117 -0.276 0.000 0.989 293 I CA -0.446 60.661 61.300 -0.322 0.000 1.188 293 I CB 0.966 38.750 38.000 -0.360 0.000 1.342 293 I HN 0.717 nan 8.210 nan 0.000 0.457 294 H N 7.423 126.412 119.070 -0.135 0.000 2.458 294 H HA 0.321 4.953 4.556 0.125 0.000 0.330 294 H C 0.350 175.668 175.328 -0.016 0.000 1.111 294 H CA -0.483 55.479 56.048 -0.144 0.000 1.245 294 H CB 1.504 31.198 29.762 -0.115 0.000 1.456 294 H HN 0.584 nan 8.280 nan 0.000 0.488 295 R N 3.091 123.454 120.500 -0.228 0.000 2.568 295 R HA 0.406 4.821 4.340 0.126 0.000 0.288 295 R C 0.138 176.510 176.300 0.120 0.000 1.077 295 R CA -0.408 55.727 56.100 0.058 0.000 1.102 295 R CB -0.091 30.174 30.300 -0.057 0.000 1.278 295 R HN 0.369 nan 8.270 nan 0.000 0.560 296 A N 1.604 124.592 122.820 0.279 0.000 2.603 296 A HA 0.030 4.425 4.320 0.126 0.000 0.235 296 A C 0.964 178.581 177.584 0.054 0.000 1.035 296 A CA 0.978 53.135 52.037 0.199 0.000 0.755 296 A CB -0.190 18.873 19.000 0.106 0.000 0.954 296 A HN 0.872 nan 8.150 nan 0.000 0.511 297 M N 0.560 120.170 119.600 0.016 0.000 2.979 297 M HA -0.309 4.247 4.480 0.126 0.000 0.202 297 M C 0.959 177.209 176.300 -0.082 0.000 0.602 297 M CA 1.965 57.229 55.300 -0.061 0.000 0.774 297 M CB -2.125 30.428 32.600 -0.079 0.000 2.769 297 M HN 1.276 nan 8.290 nan 0.000 0.294 298 H N -0.658 118.365 119.070 -0.078 0.000 2.352 298 H HA 0.180 4.811 4.556 0.126 0.000 0.299 298 H C 1.753 177.048 175.328 -0.055 0.000 1.097 298 H CA 2.069 58.084 56.048 -0.055 0.000 1.311 298 H CB -0.650 29.092 29.762 -0.033 0.000 1.377 298 H HN 0.511 nan 8.280 nan 0.000 0.504 299 A N 1.094 123.398 122.820 -0.859 0.000 2.178 299 A HA -0.022 4.374 4.320 0.126 0.000 0.218 299 A C 2.420 179.865 177.584 -0.231 0.000 1.157 299 A CA 1.170 52.887 52.037 -0.533 0.000 0.689 299 A CB -0.722 17.949 19.000 -0.549 0.000 0.787 299 A HN 0.383 nan 8.150 nan 0.000 0.465 300 V N -0.537 119.268 119.914 -0.182 0.000 2.667 300 V HA -0.168 4.028 4.120 0.126 0.000 0.252 300 V C 2.132 178.183 176.094 -0.071 0.000 1.065 300 V CA 1.886 64.123 62.300 -0.105 0.000 1.083 300 V CB -0.392 31.377 31.823 -0.090 0.000 0.692 300 V HN 0.618 nan 8.190 nan 0.000 0.468 301 I N 0.447 120.973 120.570 -0.074 0.000 3.039 301 I HA 0.016 4.262 4.170 0.126 0.000 0.270 301 I C 1.791 177.895 176.117 -0.022 0.000 1.150 301 I CA 0.893 62.162 61.300 -0.051 0.000 1.448 301 I CB -0.093 37.863 38.000 -0.073 0.000 1.197 301 I HN 0.410 nan 8.210 nan 0.000 0.450 302 D N 0.310 120.699 120.400 -0.017 0.000 2.349 302 D HA -0.067 4.648 4.640 0.126 0.000 0.214 302 D C 1.889 178.179 176.300 -0.017 0.000 1.063 302 D CA 0.144 54.142 54.000 -0.003 0.000 0.847 302 D CB -0.133 40.695 40.800 0.046 0.000 0.933 302 D HN 0.090 nan 8.370 nan 0.000 0.513 303 R N -0.267 120.217 120.500 -0.027 0.000 2.062 303 R HA 0.008 4.424 4.340 0.126 0.000 0.226 303 R C 0.254 176.571 176.300 0.029 0.000 1.125 303 R CA 0.686 56.778 56.100 -0.015 0.000 0.966 303 R CB 0.115 30.387 30.300 -0.047 0.000 0.861 303 R HN 0.112 nan 8.270 nan 0.000 0.433 304 Q N 1.068 120.895 119.800 0.044 0.000 2.304 304 Q HA -0.023 4.392 4.340 0.126 0.000 0.260 304 Q C 0.200 176.260 176.000 0.101 0.000 0.965 304 Q CA 0.353 56.198 55.803 0.070 0.000 0.898 304 Q CB 1.607 30.392 28.738 0.078 0.000 1.196 304 Q HN 0.172 nan 8.270 nan 0.000 0.402 305 K N 2.743 123.203 120.400 0.100 0.000 2.283 305 K HA -0.134 4.262 4.320 0.126 0.000 0.202 305 K C 1.135 177.804 176.600 0.116 0.000 1.048 305 K CA 1.331 57.688 56.287 0.116 0.000 0.948 305 K CB 0.341 32.902 32.500 0.101 0.000 0.742 305 K HN 0.559 nan 8.250 nan 0.000 0.458 306 N N -0.856 117.916 118.700 0.120 0.000 2.392 306 N HA -0.092 4.724 4.740 0.126 0.000 0.177 306 N C -0.417 175.213 175.510 0.199 0.000 1.066 306 N CA 0.455 53.583 53.050 0.131 0.000 0.895 306 N CB 0.104 38.657 38.487 0.111 0.000 0.988 306 N HN 0.219 nan 8.380 nan 0.000 0.457 307 H N -1.447 117.689 119.070 0.110 0.000 2.954 307 H HA 0.567 5.198 4.556 0.126 0.000 0.361 307 H C 0.111 175.529 175.328 0.151 0.000 1.122 307 H CA 0.368 56.512 56.048 0.159 0.000 1.217 307 H CB 1.557 31.398 29.762 0.131 0.000 1.776 307 H HN 0.318 nan 8.280 nan 0.000 0.533 308 G N 2.344 111.178 108.800 0.057 0.000 2.295 308 G HA2 -0.029 4.007 3.960 0.126 0.000 0.195 308 G HA3 -0.029 4.007 3.960 0.126 0.000 0.195 308 G C -1.450 173.449 174.900 -0.001 0.000 1.269 308 G CA -0.361 44.755 45.100 0.026 0.000 1.170 308 G HN 0.631 nan 8.290 nan 0.000 0.511 309 M N 0.803 120.379 119.600 -0.039 0.000 2.326 309 M HA 0.375 4.930 4.480 0.126 0.000 0.292 309 M C -0.315 176.007 176.300 0.037 0.000 1.081 309 M CA -0.819 54.460 55.300 -0.035 0.000 0.919 309 M CB 2.348 34.840 32.600 -0.180 0.000 1.634 309 M HN 0.758 nan 8.290 nan 0.000 0.451 310 H N 1.977 121.054 119.070 0.011 0.000 2.790 310 H HA 0.053 4.685 4.556 0.126 0.000 0.358 310 H C 0.177 175.546 175.328 0.068 0.000 1.103 310 H CA 0.754 56.845 56.048 0.072 0.000 1.426 310 H CB 0.858 30.666 29.762 0.078 0.000 1.424 310 H HN 0.780 nan 8.280 nan 0.000 0.599 311 F N 5.108 124.820 119.950 -0.397 0.000 2.192 311 F HA -0.229 4.373 4.527 0.126 0.000 0.301 311 F C 2.595 178.326 175.800 -0.115 0.000 1.079 311 F CA 1.789 59.639 58.000 -0.249 0.000 1.303 311 F CB -0.115 38.625 39.000 -0.433 0.000 1.024 311 F HN 0.687 nan 8.300 nan 0.000 0.494 312 R N -0.413 120.126 120.500 0.064 0.000 2.159 312 R HA -0.120 4.295 4.340 0.126 0.000 0.237 312 R C 1.770 178.019 176.300 -0.085 0.000 1.131 312 R CA 1.856 57.933 56.100 -0.038 0.000 0.982 312 R CB -1.386 29.076 30.300 0.269 0.000 0.868 312 R HN 0.304 nan 8.270 nan 0.000 0.453 313 V N 1.810 121.713 119.914 -0.018 0.000 2.379 313 V HA -0.141 4.054 4.120 0.126 0.000 0.245 313 V C 2.410 178.531 176.094 0.045 0.000 1.044 313 V CA 1.419 63.736 62.300 0.028 0.000 1.036 313 V CB -0.334 31.505 31.823 0.027 0.000 0.664 313 V HN 0.285 nan 8.190 nan 0.000 0.453 314 L N 0.089 121.268 121.223 -0.074 0.000 2.201 314 L HA -0.087 4.328 4.340 0.126 0.000 0.212 314 L C 2.629 179.443 176.870 -0.093 0.000 1.105 314 L CA 1.277 56.153 54.840 0.060 0.000 0.775 314 L CB -0.739 41.343 42.059 0.039 0.000 0.913 314 L HN 0.358 nan 8.230 nan 0.000 0.440 315 A N 0.160 122.647 122.820 -0.555 0.000 1.897 315 A HA -0.143 4.252 4.320 0.126 0.000 0.215 315 A C 2.351 179.840 177.584 -0.158 0.000 1.181 315 A CA 1.142 52.892 52.037 -0.478 0.000 0.620 315 A CB -0.196 18.393 19.000 -0.685 0.000 0.821 315 A HN 0.246 nan 8.150 nan 0.000 0.443 316 K N -0.157 120.219 120.400 -0.041 0.000 2.057 316 K HA -0.077 4.318 4.320 0.126 0.000 0.207 316 K C 2.315 178.924 176.600 0.016 0.000 1.049 316 K CA 1.118 57.480 56.287 0.126 0.000 0.931 316 K CB -0.329 32.281 32.500 0.183 0.000 0.714 316 K HN 0.425 nan 8.250 nan 0.000 0.440 317 A N 1.906 124.698 122.820 -0.047 0.000 1.908 317 A HA -0.173 4.223 4.320 0.126 0.000 0.218 317 A C 2.054 179.579 177.584 -0.097 0.000 1.181 317 A CA 1.157 53.054 52.037 -0.234 0.000 0.627 317 A CB -0.601 18.201 19.000 -0.330 0.000 0.818 317 A HN 0.263 nan 8.150 nan 0.000 0.445 318 L N -0.436 120.822 121.223 0.059 0.000 2.056 318 L HA -0.123 4.293 4.340 0.126 0.000 0.207 318 L C 2.482 179.270 176.870 -0.137 0.000 1.078 318 L CA 2.282 57.095 54.840 -0.045 0.000 0.749 318 L CB -0.814 41.027 42.059 -0.363 0.000 0.901 318 L HN 0.541 nan 8.230 nan 0.000 0.433 319 R N -0.409 119.986 120.500 -0.174 0.000 2.120 319 R HA -0.166 4.249 4.340 0.126 0.000 0.234 319 R C 2.368 178.559 176.300 -0.181 0.000 1.123 319 R CA 1.310 57.265 56.100 -0.242 0.000 0.975 319 R CB -0.060 29.965 30.300 -0.459 0.000 0.866 319 R HN 0.409 nan 8.270 nan 0.000 0.446 320 L N -0.770 120.332 121.223 -0.201 0.000 2.023 320 L HA -0.110 4.306 4.340 0.126 0.000 0.205 320 L C 2.623 179.390 176.870 -0.172 0.000 1.073 320 L CA 1.362 55.978 54.840 -0.373 0.000 0.745 320 L CB -0.625 40.826 42.059 -1.012 0.000 0.900 320 L HN 0.226 nan 8.230 nan 0.000 0.435 321 S N -0.750 114.881 115.700 -0.115 0.000 2.359 321 S HA -0.003 4.543 4.470 0.126 0.000 0.224 321 S C 0.852 175.496 174.600 0.074 0.000 1.035 321 S CA 1.140 59.389 58.200 0.081 0.000 1.018 321 S CB -0.307 63.011 63.200 0.197 0.000 0.876 321 S HN 0.625 nan 8.310 nan 0.000 0.448 322 G N -1.636 107.168 108.800 0.006 0.000 3.101 322 G HA2 0.435 4.470 3.960 0.126 0.000 0.672 322 G HA3 0.435 4.470 3.960 0.126 0.000 0.672 322 G C -0.326 174.538 174.900 -0.059 0.000 1.331 322 G CA -0.454 44.636 45.100 -0.016 0.000 0.925 322 G HN 1.107 nan 8.290 nan 0.000 0.596 323 G N 0.395 109.137 108.800 -0.096 0.000 2.655 323 G HA2 0.605 4.640 3.960 0.126 0.000 0.296 323 G HA3 0.605 4.640 3.960 0.126 0.000 0.296 323 G C -0.229 174.603 174.900 -0.114 0.000 1.485 323 G CA 0.239 45.261 45.100 -0.129 0.000 0.869 323 G HN 0.381 nan 8.290 nan 0.000 0.540 324 D N -0.485 119.843 120.400 -0.120 0.000 2.338 324 D HA 0.117 4.833 4.640 0.126 0.000 0.208 324 D C 0.365 176.706 176.300 0.068 0.000 0.997 324 D CA 0.971 54.936 54.000 -0.058 0.000 0.880 324 D CB 0.429 41.174 40.800 -0.092 0.000 0.980 324 D HN 0.570 nan 8.370 nan 0.000 0.509 325 H N -0.771 118.182 119.070 -0.195 0.000 2.821 325 H HA 0.635 5.266 4.556 0.126 0.000 0.373 325 H C -0.835 174.293 175.328 -0.333 0.000 1.165 325 H CA -0.840 55.065 56.048 -0.238 0.000 1.154 325 H CB 3.159 32.770 29.762 -0.252 0.000 1.765 325 H HN -0.157 nan 8.280 nan 0.000 0.549 326 I N 1.341 121.821 120.570 -0.149 0.000 2.680 326 I HA 0.138 4.383 4.170 0.126 0.000 0.291 326 I C -1.066 174.982 176.117 -0.114 0.000 1.244 326 I CA -0.635 60.563 61.300 -0.169 0.000 1.042 326 I CB 1.685 39.611 38.000 -0.123 0.000 1.277 326 I HN 0.705 nan 8.210 nan 0.000 0.423 327 H N 4.419 123.343 119.070 -0.243 0.000 3.004 327 H HA 0.172 4.803 4.556 0.126 0.000 0.316 327 H C 0.813 176.013 175.328 -0.213 0.000 1.014 327 H CA 0.910 56.809 56.048 -0.247 0.000 1.454 327 H CB 0.824 30.352 29.762 -0.390 0.000 1.472 327 H HN 0.499 nan 8.280 nan 0.000 0.571 328 S N 1.760 117.432 115.700 -0.047 0.000 2.730 328 S HA 0.382 4.927 4.470 0.126 0.000 0.244 328 S C 0.936 175.594 174.600 0.096 0.000 1.022 328 S CA -0.079 58.190 58.200 0.115 0.000 1.014 328 S CB 0.063 63.550 63.200 0.479 0.000 0.963 328 S HN 1.077 nan 8.310 nan 0.000 0.540 329 G N 1.677 110.445 108.800 -0.054 0.000 2.828 329 G HA2 -0.056 3.980 3.960 0.126 0.000 0.463 329 G HA3 -0.056 3.980 3.960 0.126 0.000 0.463 329 G C -0.282 174.644 174.900 0.043 0.000 1.394 329 G CA -0.445 44.644 45.100 -0.019 0.000 0.862 329 G HN 1.231 nan 8.290 nan 0.000 0.540 330 T N -2.538 112.030 114.554 0.024 0.000 2.929 330 T HA 0.635 5.060 4.350 0.126 0.000 0.284 330 T C 1.141 175.898 174.700 0.095 0.000 1.014 330 T CA -0.016 62.113 62.100 0.048 0.000 1.051 330 T CB 2.035 70.851 68.868 -0.086 0.000 1.028 330 T HN 1.209 nan 8.240 nan 0.000 0.485 331 V N 1.394 121.387 119.914 0.132 0.000 3.506 331 V HA 0.092 4.287 4.120 0.126 0.000 0.263 331 V C 1.285 177.382 176.094 0.005 0.000 1.203 331 V CA 0.052 62.366 62.300 0.024 0.000 1.133 331 V CB -0.097 31.673 31.823 -0.088 0.000 0.802 331 V HN 0.762 nan 8.190 nan 0.000 0.459 332 V N 1.123 121.034 119.914 -0.005 0.000 3.139 332 V HA 0.361 4.556 4.120 0.126 0.000 0.307 332 V C 1.628 177.710 176.094 -0.020 0.000 1.095 332 V CA 1.404 63.685 62.300 -0.031 0.000 1.160 332 V CB 0.543 32.260 31.823 -0.177 0.000 1.003 332 V HN 0.667 nan 8.190 nan 0.000 0.489 333 G N 2.636 111.443 108.800 0.011 0.000 2.168 333 G HA2 -0.254 3.781 3.960 0.126 0.000 0.257 333 G HA3 -0.254 3.781 3.960 0.126 0.000 0.257 333 G C 0.037 174.949 174.900 0.020 0.000 0.997 333 G CA 0.829 45.942 45.100 0.021 0.000 0.708 333 G HN 0.985 nan 8.290 nan 0.000 0.520 334 K N -0.940 119.470 120.400 0.017 0.000 2.508 334 K HA 0.806 5.201 4.320 0.126 0.000 0.260 334 K C -0.126 176.482 176.600 0.013 0.000 0.949 334 K CA -1.461 54.837 56.287 0.018 0.000 0.834 334 K CB 1.708 34.221 32.500 0.021 0.000 1.365 334 K HN -0.047 nan 8.250 nan 0.000 0.437 335 L N 1.343 122.574 121.223 0.015 0.000 2.475 335 L HA 0.242 4.658 4.340 0.126 0.000 0.253 335 L C 1.163 178.034 176.870 0.002 0.000 1.198 335 L CA 0.127 54.972 54.840 0.009 0.000 0.814 335 L CB 0.310 42.376 42.059 0.012 0.000 1.134 335 L HN 0.909 nan 8.230 nan 0.000 0.478 336 E N -0.430 119.767 120.200 -0.004 0.000 2.435 336 E HA 0.184 4.610 4.350 0.126 0.000 0.256 336 E C 0.894 177.490 176.600 -0.007 0.000 1.245 336 E CA 0.769 57.161 56.400 -0.014 0.000 0.989 336 E CB 0.487 30.178 29.700 -0.015 0.000 0.983 336 E HN 0.713 nan 8.360 nan 0.000 0.480 337 G N 1.831 110.623 108.800 -0.014 0.000 4.526 337 G HA2 -0.333 3.702 3.960 0.126 0.000 0.217 337 G HA3 -0.333 3.702 3.960 0.126 0.000 0.217 337 G C 1.081 175.988 174.900 0.011 0.000 1.428 337 G CA 0.411 45.510 45.100 -0.002 0.000 0.928 337 G HN 0.596 nan 8.290 nan 0.000 0.639 338 E N 0.758 120.971 120.200 0.023 0.000 2.150 338 E HA -0.019 4.406 4.350 0.126 0.000 0.193 338 E C 2.442 179.043 176.600 0.002 0.000 0.985 338 E CA 1.201 57.628 56.400 0.045 0.000 0.814 338 E CB -0.252 29.481 29.700 0.054 0.000 0.752 338 E HN 0.617 nan 8.360 nan 0.000 0.466 339 R N 0.887 121.368 120.500 -0.030 0.000 2.075 339 R HA -0.129 4.286 4.340 0.126 0.000 0.232 339 R C 1.242 177.472 176.300 -0.118 0.000 1.126 339 R CA 1.507 57.557 56.100 -0.082 0.000 0.963 339 R CB 0.006 30.263 30.300 -0.072 0.000 0.858 339 R HN 0.014 nan 8.270 nan 0.000 0.435 340 D N 0.669 121.021 120.400 -0.080 0.000 2.144 340 D HA -0.117 4.599 4.640 0.126 0.000 0.200 340 D C 2.000 178.245 176.300 -0.092 0.000 0.978 340 D CA 1.010 54.958 54.000 -0.086 0.000 0.833 340 D CB -0.125 40.642 40.800 -0.055 0.000 0.961 340 D HN 0.331 nan 8.370 nan 0.000 0.470 341 I N 0.874 121.416 120.570 -0.047 0.000 2.252 341 I HA -0.231 4.015 4.170 0.126 0.000 0.245 341 I C 2.240 178.271 176.117 -0.143 0.000 1.102 341 I CA 1.022 62.325 61.300 0.005 0.000 1.385 341 I CB -0.264 37.819 38.000 0.137 0.000 1.064 341 I HN -0.015 nan 8.210 nan 0.000 0.414 342 T N 1.384 115.758 114.554 -0.300 0.000 2.708 342 T HA -0.131 4.294 4.350 0.126 0.000 0.266 342 T C 1.952 176.155 174.700 -0.829 0.000 1.037 342 T CA 1.223 62.818 62.100 -0.842 0.000 1.146 342 T CB -0.344 68.271 68.868 -0.422 0.000 0.865 342 T HN 0.234 nan 8.240 nan 0.000 0.435 343 L N 0.688 121.640 121.223 -0.452 0.000 2.127 343 L HA -0.047 4.368 4.340 0.126 0.000 0.211 343 L C 2.918 179.651 176.870 -0.228 0.000 1.089 343 L CA 1.214 55.853 54.840 -0.334 0.000 0.757 343 L CB -0.897 41.016 42.059 -0.245 0.000 0.899 343 L HN 0.365 nan 8.230 nan 0.000 0.434 344 G N 0.820 109.504 108.800 -0.193 0.000 2.404 344 G HA2 -0.297 3.738 3.960 0.126 0.000 0.215 344 G HA3 -0.297 3.738 3.960 0.126 0.000 0.215 344 G C 1.292 176.224 174.900 0.052 0.000 1.174 344 G CA 0.834 45.901 45.100 -0.054 0.000 0.780 344 G HN 0.486 nan 8.290 nan 0.000 0.537 345 F N 0.568 120.584 119.950 0.110 0.000 2.558 345 F HA 0.291 4.894 4.527 0.126 0.000 0.298 345 F C 2.059 177.928 175.800 0.116 0.000 1.119 345 F CA -0.234 57.847 58.000 0.136 0.000 1.451 345 F CB -0.756 38.366 39.000 0.205 0.000 1.091 345 F HN -0.018 nan 8.300 nan 0.000 0.563 346 V N 1.264 121.224 119.914 0.077 0.000 2.358 346 V HA -0.228 3.967 4.120 0.126 0.000 0.246 346 V C 2.078 178.231 176.094 0.098 0.000 1.047 346 V CA 2.272 64.646 62.300 0.124 0.000 1.035 346 V CB -0.621 31.194 31.823 -0.013 0.000 0.658 346 V HN 0.221 nan 8.190 nan 0.000 0.452 347 D N 0.073 120.508 120.400 0.059 0.000 2.144 347 D HA -0.112 4.604 4.640 0.126 0.000 0.199 347 D C 2.084 178.446 176.300 0.104 0.000 0.984 347 D CA 1.109 55.148 54.000 0.065 0.000 0.834 347 D CB -0.234 40.596 40.800 0.051 0.000 0.955 347 D HN 0.332 nan 8.370 nan 0.000 0.465 348 L N 0.033 121.353 121.223 0.162 0.000 2.191 348 L HA -0.099 4.316 4.340 0.126 0.000 0.212 348 L C 2.307 179.220 176.870 0.071 0.000 1.103 348 L CA 0.491 55.474 54.840 0.238 0.000 0.769 348 L CB -0.143 42.093 42.059 0.295 0.000 0.908 348 L HN 0.059 nan 8.230 nan 0.000 0.438 349 L N -1.151 120.084 121.223 0.020 0.000 2.202 349 L HA -0.034 4.381 4.340 0.126 0.000 0.205 349 L C 2.647 179.400 176.870 -0.195 0.000 1.083 349 L CA 0.761 55.529 54.840 -0.120 0.000 0.790 349 L CB -0.148 41.923 42.059 0.019 0.000 0.942 349 L HN 0.165 nan 8.230 nan 0.000 0.452 350 R N -0.841 119.607 120.500 -0.088 0.000 2.146 350 R HA 0.080 4.495 4.340 0.126 0.000 0.206 350 R C 0.019 176.274 176.300 -0.074 0.000 1.049 350 R CA 0.120 56.176 56.100 -0.074 0.000 1.029 350 R CB 0.089 30.389 30.300 0.000 0.000 0.949 350 R HN 0.226 nan 8.270 nan 0.000 0.471 351 D N 0.465 120.850 120.400 -0.025 0.000 2.383 351 D HA -0.004 4.712 4.640 0.126 0.000 0.248 351 D C 0.274 176.635 176.300 0.101 0.000 1.170 351 D CA -0.013 54.018 54.000 0.053 0.000 0.977 351 D CB 0.929 41.796 40.800 0.112 0.000 1.120 351 D HN -0.088 nan 8.370 nan 0.000 0.481 352 D N -1.571 118.948 120.400 0.198 0.000 2.327 352 D HA -0.050 4.666 4.640 0.126 0.000 0.205 352 D C -0.759 175.829 176.300 0.480 0.000 0.989 352 D CA 0.329 54.517 54.000 0.312 0.000 0.873 352 D CB 0.267 41.199 40.800 0.219 0.000 0.955 352 D HN 0.308 nan 8.370 nan 0.000 0.515 353 Y N -0.509 119.935 120.300 0.240 0.000 2.442 353 Y HA 0.418 5.044 4.550 0.126 0.000 0.330 353 Y C -1.615 174.381 175.900 0.160 0.000 1.100 353 Y CA -0.742 57.467 58.100 0.182 0.000 1.034 353 Y CB 1.803 40.327 38.460 0.107 0.000 1.285 353 Y HN -0.307 nan 8.280 nan 0.000 0.440 354 T N 5.377 119.704 114.554 -0.379 0.000 2.890 354 T HA 0.227 4.652 4.350 0.126 0.000 0.295 354 T C -1.042 173.389 174.700 -0.449 0.000 0.993 354 T CA -0.668 61.288 62.100 -0.241 0.000 0.979 354 T CB 1.285 70.151 68.868 -0.003 0.000 0.967 354 T HN 0.641 nan 8.240 nan 0.000 0.441 355 E N 2.632 122.648 120.200 -0.307 0.000 2.383 355 E HA 0.209 4.634 4.350 0.126 0.000 0.264 355 E C 0.263 176.811 176.600 -0.086 0.000 1.050 355 E CA -0.577 55.715 56.400 -0.181 0.000 0.896 355 E CB 0.632 30.339 29.700 0.012 0.000 0.982 355 E HN 0.448 nan 8.360 nan 0.000 0.424 356 K N 2.681 123.050 120.400 -0.053 0.000 2.524 356 K HA -0.083 4.312 4.320 0.126 0.000 0.279 356 K C -0.984 175.581 176.600 -0.058 0.000 0.993 356 K CA 0.635 56.897 56.287 -0.041 0.000 1.030 356 K CB 0.273 32.758 32.500 -0.024 0.000 0.891 356 K HN 0.480 nan 8.250 nan 0.000 0.488 357 D N 3.777 124.124 120.400 -0.089 0.000 2.351 357 D HA 0.140 4.856 4.640 0.126 0.000 0.235 357 D C 0.259 176.467 176.300 -0.153 0.000 1.331 357 D CA -0.464 53.480 54.000 -0.094 0.000 0.959 357 D CB 0.551 41.315 40.800 -0.059 0.000 1.432 357 D HN 0.498 nan 8.370 nan 0.000 0.544 358 R N 0.756 121.134 120.500 -0.203 0.000 2.200 358 R HA -0.079 4.337 4.340 0.126 0.000 0.234 358 R C 1.806 177.991 176.300 -0.191 0.000 1.127 358 R CA 1.176 57.100 56.100 -0.294 0.000 0.989 358 R CB -0.559 29.569 30.300 -0.286 0.000 0.869 358 R HN 0.500 nan 8.270 nan 0.000 0.459 359 S N 0.222 115.850 115.700 -0.120 0.000 2.474 359 S HA -0.048 4.498 4.470 0.126 0.000 0.235 359 S C 1.533 176.089 174.600 -0.072 0.000 0.997 359 S CA 0.594 58.746 58.200 -0.081 0.000 0.949 359 S CB 0.019 63.184 63.200 -0.058 0.000 0.766 359 S HN 0.283 nan 8.310 nan 0.000 0.517 360 R N 0.185 120.636 120.500 -0.082 0.000 2.509 360 R HA 0.323 4.739 4.340 0.126 0.000 0.300 360 R C 1.154 177.426 176.300 -0.047 0.000 0.985 360 R CA 0.307 56.372 56.100 -0.059 0.000 1.092 360 R CB 0.404 30.673 30.300 -0.052 0.000 1.237 360 R HN 0.516 nan 8.270 nan 0.000 0.546 361 G N 1.836 110.578 108.800 -0.097 0.000 2.143 361 G HA2 -0.272 3.763 3.960 0.126 0.000 0.248 361 G HA3 -0.272 3.763 3.960 0.126 0.000 0.248 361 G C 0.122 175.017 174.900 -0.009 0.000 0.991 361 G CA -0.104 44.955 45.100 -0.070 0.000 0.689 361 G HN 0.282 nan 8.290 nan 0.000 0.522 362 I N 0.867 121.387 120.570 -0.084 0.000 2.287 362 I HA 0.328 4.573 4.170 0.126 0.000 0.290 362 I C 1.238 177.283 176.117 -0.121 0.000 1.069 362 I CA -0.925 60.375 61.300 0.000 0.000 1.237 362 I CB 0.435 38.437 38.000 0.003 0.000 1.418 362 I HN 0.076 nan 8.210 nan 0.000 0.481 363 Y N 5.121 125.317 120.300 -0.173 0.000 2.457 363 Y HA 0.144 4.769 4.550 0.126 0.000 0.292 363 Y C 0.259 175.796 175.900 -0.605 0.000 1.125 363 Y CA 0.519 58.376 58.100 -0.404 0.000 1.254 363 Y CB -0.062 38.019 38.460 -0.632 0.000 1.012 363 Y HN 0.298 nan 8.280 nan 0.000 0.555 364 F N -1.895 118.174 119.950 0.198 0.000 2.599 364 F HA 0.399 5.001 4.527 0.126 0.000 0.311 364 F C 0.194 175.995 175.800 0.002 0.000 1.076 364 F CA -1.736 56.330 58.000 0.110 0.000 0.937 364 F CB 1.026 40.090 39.000 0.107 0.000 1.282 364 F HN -0.505 nan 8.300 nan 0.000 0.460 365 T N 1.636 116.285 114.554 0.159 0.000 2.884 365 T HA 0.328 4.754 4.350 0.126 0.000 0.298 365 T C -0.574 174.070 174.700 -0.094 0.000 0.998 365 T CA -0.108 61.961 62.100 -0.052 0.000 1.124 365 T CB 0.799 69.634 68.868 -0.055 0.000 0.931 365 T HN 0.454 nan 8.240 nan 0.000 0.531 366 Q N 2.002 121.659 119.800 -0.238 0.000 2.321 366 Q HA 0.536 4.951 4.340 0.126 0.000 0.270 366 Q C -1.229 174.563 176.000 -0.347 0.000 1.032 366 Q CA -0.392 55.237 55.803 -0.289 0.000 0.784 366 Q CB 1.516 30.112 28.738 -0.237 0.000 1.264 366 Q HN 0.591 nan 8.270 nan 0.000 0.448 367 S N 3.049 118.564 115.700 -0.309 0.000 2.537 367 S HA 0.484 5.029 4.470 0.126 0.000 0.301 367 S C -0.758 173.664 174.600 -0.297 0.000 1.092 367 S CA -0.503 57.658 58.200 -0.065 0.000 1.048 367 S CB 0.606 63.878 63.200 0.121 0.000 1.053 367 S HN 0.823 nan 8.310 nan 0.000 0.501 368 W N 0.771 122.122 121.300 0.085 0.000 2.870 368 W HA 0.226 4.962 4.660 0.127 0.000 0.358 368 W C 0.439 176.985 176.519 0.045 0.000 1.043 368 W CA -0.498 56.874 57.345 0.045 0.000 1.692 368 W CB -0.085 29.394 29.460 0.031 0.000 1.100 368 W HN 0.590 nan 8.180 nan 0.000 0.557 369 V N -0.040 120.004 119.914 0.215 0.000 5.637 369 V HA -0.377 3.819 4.120 0.126 0.000 0.246 369 V C 0.691 176.870 176.094 0.141 0.000 0.678 369 V CA 0.731 63.117 62.300 0.144 0.000 0.578 369 V CB -2.495 29.384 31.823 0.093 0.000 0.235 369 V HN 0.485 nan 8.190 nan 0.000 0.609 370 S N -1.724 114.068 115.700 0.155 0.000 3.382 370 S HA -0.201 4.345 4.470 0.126 0.000 0.293 370 S C 0.654 175.312 174.600 0.097 0.000 1.262 370 S CA 1.344 59.611 58.200 0.111 0.000 0.969 370 S CB -1.719 61.526 63.200 0.074 0.000 1.136 370 S HN 1.499 nan 8.310 nan 0.000 0.635 371 T N 3.633 118.272 114.554 0.142 0.000 2.888 371 T HA 0.339 4.764 4.350 0.126 0.000 0.301 371 T C -1.881 172.814 174.700 -0.008 0.000 1.001 371 T CA -0.592 61.561 62.100 0.089 0.000 1.147 371 T CB 0.465 69.439 68.868 0.176 0.000 0.931 371 T HN 0.064 nan 8.240 nan 0.000 0.541 372 P HA 0.192 nan 4.420 nan 0.000 0.267 372 P C 0.407 177.619 177.300 -0.147 0.000 1.201 372 P CA -0.134 62.929 63.100 -0.062 0.000 0.775 372 P CB 0.383 32.059 31.700 -0.041 0.000 0.854 373 G N 0.790 109.515 108.800 -0.125 0.000 2.537 373 G HA2 0.466 4.502 3.960 0.126 0.000 0.273 373 G HA3 0.466 4.502 3.960 0.126 0.000 0.273 373 G C -0.907 173.918 174.900 -0.125 0.000 1.189 373 G CA -0.427 44.569 45.100 -0.174 0.000 0.881 373 G HN 0.362 nan 8.290 nan 0.000 0.535 374 V N 1.287 121.117 119.914 -0.140 0.000 2.513 374 V HA 0.268 4.464 4.120 0.126 0.000 0.299 374 V C -0.200 175.870 176.094 -0.040 0.000 1.035 374 V CA -0.918 61.329 62.300 -0.087 0.000 0.889 374 V CB 1.574 33.320 31.823 -0.128 0.000 0.988 374 V HN 0.523 nan 8.190 nan 0.000 0.440 375 L N 8.497 129.715 121.223 -0.008 0.000 2.361 375 L HA 0.405 4.820 4.340 0.126 0.000 0.278 375 L C -1.973 174.847 176.870 -0.083 0.000 1.113 375 L CA -1.600 53.215 54.840 -0.042 0.000 0.849 375 L CB 0.753 42.766 42.059 -0.076 0.000 1.155 375 L HN 0.455 nan 8.230 nan 0.000 0.452 376 P HA 0.159 nan 4.420 nan 0.000 0.278 376 P C -1.081 176.079 177.300 -0.233 0.000 1.238 376 P CA -0.324 62.747 63.100 -0.049 0.000 0.794 376 P CB 1.486 33.260 31.700 0.123 0.000 0.955 377 V N 2.663 122.396 119.914 -0.302 0.000 2.357 377 V HA 0.477 4.673 4.120 0.126 0.000 0.284 377 V C 0.509 176.300 176.094 -0.505 0.000 1.018 377 V CA -0.799 61.229 62.300 -0.453 0.000 0.841 377 V CB 1.095 32.574 31.823 -0.573 0.000 0.991 377 V HN 0.696 nan 8.190 nan 0.000 0.437 378 A N 4.024 126.481 122.820 -0.605 0.000 2.276 378 A HA 0.793 5.189 4.320 0.126 0.000 0.300 378 A C 0.119 177.441 177.584 -0.437 0.000 1.235 378 A CA -0.133 51.558 52.037 -0.576 0.000 0.867 378 A CB 0.894 19.388 19.000 -0.844 0.000 1.137 378 A HN 0.858 nan 8.150 nan 0.000 0.527 379 S N 1.501 117.026 115.700 -0.291 0.000 2.537 379 S HA 0.764 5.310 4.470 0.126 0.000 0.270 379 S C -0.503 174.012 174.600 -0.142 0.000 1.142 379 S CA 0.369 58.434 58.200 -0.224 0.000 0.870 379 S CB 1.445 64.609 63.200 -0.060 0.000 1.112 379 S HN 2.567 nan 8.310 nan 0.000 0.466 380 G N 1.461 110.173 108.800 -0.147 0.000 2.673 380 G HA2 0.448 4.483 3.960 0.126 0.000 0.566 380 G HA3 0.448 4.483 3.960 0.126 0.000 0.566 380 G C 0.874 175.703 174.900 -0.119 0.000 1.170 380 G CA 0.323 45.368 45.100 -0.091 0.000 1.242 380 G HN 2.126 nan 8.290 nan 0.000 0.568 381 G N 0.332 109.084 108.800 -0.079 0.000 2.203 381 G HA2 -0.112 3.923 3.960 0.126 0.000 0.263 381 G HA3 -0.112 3.923 3.960 0.126 0.000 0.263 381 G C 0.722 175.570 174.900 -0.086 0.000 1.012 381 G CA 1.116 46.189 45.100 -0.046 0.000 0.749 381 G HN 2.237 nan 8.290 nan 0.000 0.512 382 I N -1.828 118.640 120.570 -0.170 0.000 2.577 382 I HA 0.892 5.137 4.170 0.126 0.000 0.300 382 I C 0.365 176.603 176.117 0.202 0.000 0.990 382 I CA -1.113 60.096 61.300 -0.150 0.000 1.283 382 I CB 1.261 39.062 38.000 -0.332 0.000 1.411 382 I HN 0.344 nan 8.210 nan 0.000 0.515 383 H N 1.274 120.621 119.070 0.462 0.000 2.942 383 H HA 0.416 5.047 4.556 0.125 0.000 0.316 383 H C 0.708 176.062 175.328 0.043 0.000 1.323 383 H CA -0.465 55.589 56.048 0.009 0.000 1.144 383 H CB 0.590 29.983 29.762 -0.615 0.000 1.866 383 H HN 0.350 nan 8.280 nan 0.000 0.545 384 V N -2.878 117.025 119.914 -0.019 0.000 2.428 384 V HA -0.306 3.890 4.120 0.126 0.000 0.255 384 V C 1.236 177.261 176.094 -0.115 0.000 1.080 384 V CA 2.044 64.240 62.300 -0.173 0.000 1.083 384 V CB -1.278 30.360 31.823 -0.309 0.000 0.665 384 V HN 0.795 nan 8.190 nan 0.000 0.461 385 W N -0.448 120.894 121.300 0.070 0.000 2.595 385 W HA 0.087 4.827 4.660 0.133 0.000 0.257 385 W C 2.534 178.931 176.519 -0.204 0.000 1.267 385 W CA 0.826 58.128 57.345 -0.072 0.000 1.300 385 W CB -0.330 29.120 29.460 -0.018 0.000 1.120 385 W HN 0.372 nan 8.180 nan 0.000 0.618 386 H N -0.792 118.347 119.070 0.116 0.000 2.548 386 H HA 0.056 4.689 4.556 0.127 0.000 0.265 386 H C 1.820 177.213 175.328 0.108 0.000 0.969 386 H CA 0.687 56.778 56.048 0.071 0.000 1.155 386 H CB -0.149 29.602 29.762 -0.017 0.000 1.394 386 H HN 0.175 nan 8.280 nan 0.000 0.570 387 M N 1.620 121.338 119.600 0.196 0.000 2.082 387 M HA -0.078 4.478 4.480 0.126 0.000 0.258 387 M C -0.890 175.491 176.300 0.136 0.000 1.069 387 M CA 1.679 57.071 55.300 0.153 0.000 1.102 387 M CB -0.833 31.798 32.600 0.052 0.000 1.336 387 M HN 0.082 nan 8.290 nan 0.000 0.404 388 P HA -0.073 nan 4.420 nan 0.000 0.216 388 P C 1.093 178.461 177.300 0.113 0.000 1.153 388 P CA 2.091 65.256 63.100 0.109 0.000 0.848 388 P CB -0.308 31.458 31.700 0.110 0.000 0.787 389 A N -0.455 122.444 122.820 0.132 0.000 1.858 389 A HA -0.177 4.219 4.320 0.126 0.000 0.216 389 A C 2.231 179.897 177.584 0.136 0.000 1.190 389 A CA 1.562 53.672 52.037 0.121 0.000 0.617 389 A CB -1.709 17.377 19.000 0.143 0.000 0.827 389 A HN 0.097 nan 8.150 nan 0.000 0.443 390 L N -0.700 120.636 121.223 0.188 0.000 2.046 390 L HA -0.175 4.240 4.340 0.126 0.000 0.208 390 L C 2.801 179.829 176.870 0.264 0.000 1.077 390 L CA 1.810 56.812 54.840 0.269 0.000 0.747 390 L CB -0.949 41.234 42.059 0.208 0.000 0.896 390 L HN 0.361 nan 8.230 nan 0.000 0.432 391 T N -1.221 113.436 114.554 0.172 0.000 2.746 391 T HA -0.213 4.213 4.350 0.126 0.000 0.267 391 T C 1.758 176.524 174.700 0.110 0.000 1.039 391 T CA 1.537 63.718 62.100 0.135 0.000 1.142 391 T CB -0.107 68.821 68.868 0.101 0.000 0.866 391 T HN 0.248 nan 8.240 nan 0.000 0.444 392 E N 1.133 121.385 120.200 0.086 0.000 2.028 392 E HA -0.037 4.389 4.350 0.126 0.000 0.191 392 E C 2.008 178.611 176.600 0.004 0.000 0.988 392 E CA 1.079 57.506 56.400 0.044 0.000 0.799 392 E CB -0.467 29.255 29.700 0.037 0.000 0.755 392 E HN 0.525 nan 8.360 nan 0.000 0.447 393 I N -0.608 119.948 120.570 -0.023 0.000 2.163 393 I HA -0.204 4.042 4.170 0.126 0.000 0.240 393 I C 1.759 177.697 176.117 -0.298 0.000 1.081 393 I CA 1.114 62.294 61.300 -0.200 0.000 1.353 393 I CB -0.254 37.550 38.000 -0.327 0.000 1.054 393 I HN 0.084 nan 8.210 nan 0.000 0.407 394 F N 0.531 120.470 119.950 -0.018 0.000 2.473 394 F HA 0.295 4.897 4.527 0.125 0.000 0.294 394 F C 1.619 177.414 175.800 -0.009 0.000 1.103 394 F CA 0.671 58.657 58.000 -0.022 0.000 1.442 394 F CB -0.528 38.454 39.000 -0.030 0.000 1.097 394 F HN 0.179 nan 8.300 nan 0.000 0.547 395 G N 0.610 109.505 108.800 0.159 0.000 2.693 395 G HA2 -0.268 3.768 3.960 0.126 0.000 0.226 395 G HA3 -0.268 3.768 3.960 0.126 0.000 0.226 395 G C 0.156 175.122 174.900 0.110 0.000 1.354 395 G CA -0.040 45.122 45.100 0.104 0.000 0.873 395 G HN 0.120 nan 8.290 nan 0.000 0.562 396 D N 0.468 120.916 120.400 0.081 0.000 2.144 396 D HA 0.017 4.733 4.640 0.126 0.000 0.200 396 D C 0.952 177.287 176.300 0.058 0.000 0.978 396 D CA 1.418 55.459 54.000 0.068 0.000 0.833 396 D CB -0.144 40.696 40.800 0.066 0.000 0.961 396 D HN 0.409 nan 8.370 nan 0.000 0.470 397 D N 0.854 121.293 120.400 0.064 0.000 2.551 397 D HA 0.160 4.876 4.640 0.126 0.000 0.223 397 D C 0.044 176.365 176.300 0.034 0.000 1.144 397 D CA 0.109 54.136 54.000 0.046 0.000 1.025 397 D CB -0.046 40.783 40.800 0.049 0.000 1.085 397 D HN 0.027 nan 8.370 nan 0.000 0.506 398 S N -1.223 114.470 115.700 -0.012 0.000 2.588 398 S HA 0.594 5.140 4.470 0.126 0.000 0.269 398 S C -0.995 173.516 174.600 -0.149 0.000 1.157 398 S CA -0.921 57.218 58.200 -0.102 0.000 0.824 398 S CB 1.753 64.879 63.200 -0.124 0.000 1.126 398 S HN -0.069 nan 8.310 nan 0.000 0.464 399 V N 1.816 121.583 119.914 -0.245 0.000 2.444 399 V HA 0.487 4.682 4.120 0.126 0.000 0.294 399 V C -0.785 175.161 176.094 -0.247 0.000 1.022 399 V CA -0.618 61.571 62.300 -0.185 0.000 0.850 399 V CB 1.183 32.869 31.823 -0.229 0.000 0.992 399 V HN 0.813 nan 8.190 nan 0.000 0.426 400 L N 5.208 126.335 121.223 -0.159 0.000 2.272 400 L HA 0.568 4.983 4.340 0.126 0.000 0.289 400 L C -0.091 176.611 176.870 -0.280 0.000 1.032 400 L CA -0.373 54.308 54.840 -0.265 0.000 0.810 400 L CB 1.195 43.211 42.059 -0.072 0.000 1.205 400 L HN 0.566 nan 8.230 nan 0.000 0.422 401 Q N 3.863 123.363 119.800 -0.500 0.000 2.322 401 Q HA 0.490 4.905 4.340 0.126 0.000 0.265 401 Q C -1.416 174.207 176.000 -0.628 0.000 0.985 401 Q CA -0.427 55.159 55.803 -0.362 0.000 0.849 401 Q CB 2.581 31.205 28.738 -0.190 0.000 1.274 401 Q HN 0.417 nan 8.270 nan 0.000 0.449 402 F N 0.631 120.545 119.950 -0.060 0.000 2.430 402 F HA 0.335 4.942 4.527 0.133 0.000 0.362 402 F C 0.927 176.696 175.800 -0.051 0.000 1.103 402 F CA -0.632 57.325 58.000 -0.071 0.000 1.045 402 F CB 1.449 40.397 39.000 -0.088 0.000 1.276 402 F HN 0.706 nan 8.300 nan 0.000 0.444 403 G N 1.652 110.492 108.800 0.066 0.000 2.624 403 G HA2 0.059 4.095 3.960 0.126 0.000 0.216 403 G HA3 0.059 4.095 3.960 0.126 0.000 0.216 403 G C 1.743 176.690 174.900 0.079 0.000 1.274 403 G CA 0.611 45.748 45.100 0.061 0.000 0.856 403 G HN 0.755 nan 8.290 nan 0.000 0.555 404 G N 0.594 109.435 108.800 0.069 0.000 2.432 404 G HA2 0.105 4.141 3.960 0.126 0.000 0.219 404 G HA3 0.105 4.141 3.960 0.126 0.000 0.219 404 G C 1.685 176.624 174.900 0.066 0.000 1.135 404 G CA 1.309 46.466 45.100 0.095 0.000 0.767 404 G HN 0.673 nan 8.290 nan 0.000 0.550 405 G N -0.472 108.312 108.800 -0.028 0.000 2.535 405 G HA2 0.063 4.098 3.960 0.126 0.000 0.218 405 G HA3 0.063 4.098 3.960 0.126 0.000 0.218 405 G C 1.496 176.380 174.900 -0.027 0.000 1.122 405 G CA 1.640 46.605 45.100 -0.224 0.000 0.769 405 G HN 0.417 nan 8.290 nan 0.000 0.549 406 T N 0.154 114.772 114.554 0.107 0.000 3.114 406 T HA 0.131 4.557 4.350 0.126 0.000 0.240 406 T C 2.124 176.916 174.700 0.153 0.000 0.983 406 T CA -0.180 61.983 62.100 0.105 0.000 1.151 406 T CB -0.045 68.857 68.868 0.058 0.000 0.974 406 T HN 0.093 nan 8.240 nan 0.000 0.442 407 L N 1.377 122.679 121.223 0.132 0.000 2.551 407 L HA 0.213 4.629 4.340 0.126 0.000 0.228 407 L C 2.295 179.275 176.870 0.184 0.000 1.153 407 L CA 0.633 55.547 54.840 0.123 0.000 0.851 407 L CB -0.248 41.860 42.059 0.081 0.000 0.959 407 L HN 0.338 nan 8.230 nan 0.000 0.451 408 G N -2.668 106.308 108.800 0.293 0.000 3.088 408 G HA2 -0.069 3.967 3.960 0.126 0.000 0.217 408 G HA3 -0.069 3.967 3.960 0.126 0.000 0.217 408 G C 0.532 175.628 174.900 0.326 0.000 1.159 408 G CA -0.306 45.011 45.100 0.362 0.000 0.760 408 G HN 0.256 nan 8.290 nan 0.000 0.550 409 H N 1.966 121.172 119.070 0.228 0.000 2.848 409 H HA 0.085 4.712 4.556 0.118 0.000 0.341 409 H C -1.000 174.304 175.328 -0.041 0.000 1.060 409 H CA -1.056 55.004 56.048 0.021 0.000 1.444 409 H CB 2.063 31.837 29.762 0.020 0.000 1.446 409 H HN 0.014 nan 8.280 nan 0.000 0.583 410 P HA -0.150 nan 4.420 nan 0.000 0.219 410 P C 0.771 178.304 177.300 0.388 0.000 1.146 410 P CA 1.164 64.261 63.100 -0.005 0.000 0.808 410 P CB 0.066 31.666 31.700 -0.167 0.000 0.779 411 W N 0.343 121.797 121.300 0.258 0.000 3.278 411 W HA 0.480 5.195 4.660 0.091 0.000 0.308 411 W C 1.188 177.760 176.519 0.088 0.000 1.253 411 W CA 0.592 58.030 57.345 0.156 0.000 1.759 411 W CB -0.687 28.868 29.460 0.158 0.000 1.093 411 W HN 0.084 nan 8.180 nan 0.000 0.648 412 G N 0.413 109.400 108.800 0.313 0.000 2.384 412 G HA2 -0.257 3.779 3.960 0.126 0.000 0.668 412 G HA3 -0.257 3.779 3.960 0.126 0.000 0.668 412 G C 0.565 175.498 174.900 0.056 0.000 1.280 412 G CA -0.255 44.932 45.100 0.147 0.000 0.992 412 G HN -0.083 nan 8.290 nan 0.000 0.512 413 N N -0.001 118.705 118.700 0.011 0.000 2.058 413 N HA -0.036 4.780 4.740 0.126 0.000 0.191 413 N C 2.786 178.233 175.510 -0.105 0.000 1.037 413 N CA 2.753 55.779 53.050 -0.041 0.000 0.848 413 N CB -0.769 37.686 38.487 -0.053 0.000 1.021 413 N HN 1.109 nan 8.380 nan 0.000 0.422 414 A N 1.394 124.146 122.820 -0.113 0.000 1.865 414 A HA -0.082 4.314 4.320 0.126 0.000 0.217 414 A C -0.164 177.324 177.584 -0.159 0.000 1.191 414 A CA 1.595 53.549 52.037 -0.138 0.000 0.623 414 A CB -1.594 17.329 19.000 -0.127 0.000 0.826 414 A HN 0.249 nan 8.150 nan 0.000 0.444 415 P HA -0.027 nan 4.420 nan 0.000 0.219 415 P C 1.669 178.560 177.300 -0.683 0.000 1.150 415 P CA 1.485 64.398 63.100 -0.313 0.000 0.814 415 P CB -0.277 31.338 31.700 -0.142 0.000 0.787 416 G N 0.263 108.678 108.800 -0.641 0.000 2.422 416 G HA2 -0.254 3.781 3.960 0.126 0.000 0.218 416 G HA3 -0.254 3.781 3.960 0.126 0.000 0.218 416 G C 1.606 176.352 174.900 -0.257 0.000 1.146 416 G CA 0.917 45.750 45.100 -0.445 0.000 0.769 416 G HN 0.298 nan 8.290 nan 0.000 0.547 417 A N 0.120 122.814 122.820 -0.210 0.000 1.898 417 A HA 0.129 4.525 4.320 0.126 0.000 0.216 417 A C 2.598 180.075 177.584 -0.178 0.000 1.181 417 A CA 1.690 53.627 52.037 -0.166 0.000 0.620 417 A CB -0.616 18.303 19.000 -0.135 0.000 0.819 417 A HN 0.239 nan 8.150 nan 0.000 0.442 418 V N 0.089 119.892 119.914 -0.184 0.000 2.332 418 V HA -0.280 3.916 4.120 0.126 0.000 0.248 418 V C 3.062 179.045 176.094 -0.185 0.000 1.055 418 V CA 1.983 64.191 62.300 -0.152 0.000 1.038 418 V CB -1.315 30.432 31.823 -0.126 0.000 0.651 418 V HN 0.615 nan 8.190 nan 0.000 0.450 419 A N 0.383 123.058 122.820 -0.242 0.000 1.883 419 A HA -0.303 4.093 4.320 0.126 0.000 0.217 419 A C 2.049 179.482 177.584 -0.251 0.000 1.186 419 A CA 2.506 54.400 52.037 -0.238 0.000 0.624 419 A CB -0.890 18.003 19.000 -0.180 0.000 0.822 419 A HN 0.689 nan 8.150 nan 0.000 0.444 420 N N -1.311 117.221 118.700 -0.281 0.000 2.142 420 N HA -0.157 4.659 4.740 0.126 0.000 0.186 420 N C 1.976 177.341 175.510 -0.240 0.000 1.023 420 N CA 1.315 54.141 53.050 -0.373 0.000 0.852 420 N CB -0.124 38.044 38.487 -0.531 0.000 0.998 420 N HN 0.428 nan 8.380 nan 0.000 0.424 421 R N 1.039 121.438 120.500 -0.167 0.000 2.075 421 R HA 0.014 4.430 4.340 0.126 0.000 0.232 421 R C 1.718 177.980 176.300 -0.063 0.000 1.126 421 R CA 1.002 57.044 56.100 -0.097 0.000 0.963 421 R CB -0.679 29.575 30.300 -0.077 0.000 0.858 421 R HN 0.016 nan 8.270 nan 0.000 0.435 422 V N 0.803 120.668 119.914 -0.081 0.000 2.307 422 V HA -0.174 4.021 4.120 0.126 0.000 0.245 422 V C 2.345 178.399 176.094 -0.066 0.000 1.045 422 V CA 1.899 64.174 62.300 -0.041 0.000 1.024 422 V CB -0.942 30.794 31.823 -0.145 0.000 0.651 422 V HN 0.535 nan 8.190 nan 0.000 0.449 423 A N -0.122 122.608 122.820 -0.150 0.000 1.892 423 A HA -0.256 4.140 4.320 0.126 0.000 0.218 423 A C 2.188 179.731 177.584 -0.068 0.000 1.188 423 A CA 2.388 54.336 52.037 -0.149 0.000 0.631 423 A CB -0.691 18.176 19.000 -0.222 0.000 0.822 423 A HN 0.464 nan 8.150 nan 0.000 0.447 424 L N 0.029 121.216 121.223 -0.060 0.000 2.017 424 L HA -0.156 4.260 4.340 0.126 0.000 0.208 424 L C 2.228 179.110 176.870 0.021 0.000 1.073 424 L CA 2.474 57.310 54.840 -0.007 0.000 0.745 424 L CB -0.633 41.424 42.059 -0.003 0.000 0.894 424 L HN 0.523 nan 8.230 nan 0.000 0.432 425 E N -0.488 119.728 120.200 0.027 0.000 2.150 425 E HA -0.182 4.243 4.350 0.126 0.000 0.193 425 E C 2.126 178.773 176.600 0.078 0.000 0.985 425 E CA 0.938 57.371 56.400 0.054 0.000 0.814 425 E CB -0.240 29.500 29.700 0.066 0.000 0.752 425 E HN 0.672 nan 8.360 nan 0.000 0.466 426 A N 0.852 123.728 122.820 0.093 0.000 1.898 426 A HA -0.177 4.219 4.320 0.126 0.000 0.216 426 A C 2.425 180.056 177.584 0.079 0.000 1.181 426 A CA 1.081 53.189 52.037 0.119 0.000 0.620 426 A CB -0.760 18.309 19.000 0.116 0.000 0.819 426 A HN 0.332 nan 8.150 nan 0.000 0.442 427 C N -1.401 117.933 119.300 0.057 0.000 2.446 427 C HA -0.029 4.507 4.460 0.126 0.000 0.277 427 C C 2.745 177.769 174.990 0.056 0.000 1.275 427 C CA 0.943 59.994 59.018 0.056 0.000 1.727 427 C CB -1.166 26.607 27.740 0.055 0.000 2.010 427 C HN 0.450 nan 8.230 nan 0.000 0.486 428 V N 0.596 120.542 119.914 0.053 0.000 2.295 428 V HA -0.280 3.915 4.120 0.126 0.000 0.246 428 V C 2.554 178.676 176.094 0.046 0.000 1.049 428 V CA 2.217 64.547 62.300 0.050 0.000 1.024 428 V CB -0.857 30.995 31.823 0.048 0.000 0.648 428 V HN 0.626 nan 8.190 nan 0.000 0.447 429 Q N -0.160 119.669 119.800 0.048 0.000 2.096 429 Q HA -0.238 4.178 4.340 0.126 0.000 0.204 429 Q C 2.245 178.269 176.000 0.040 0.000 0.982 429 Q CA 2.144 57.971 55.803 0.040 0.000 0.850 429 Q CB -0.273 28.491 28.738 0.042 0.000 0.901 429 Q HN 0.631 nan 8.270 nan 0.000 0.422 430 A N 1.350 124.199 122.820 0.049 0.000 1.877 430 A HA -0.219 4.177 4.320 0.126 0.000 0.216 430 A C 2.153 179.761 177.584 0.041 0.000 1.186 430 A CA 1.550 53.616 52.037 0.047 0.000 0.620 430 A CB -0.728 18.306 19.000 0.056 0.000 0.822 430 A HN 0.440 nan 8.150 nan 0.000 0.443 431 R N 0.112 120.638 120.500 0.042 0.000 2.081 431 R HA -0.145 4.271 4.340 0.126 0.000 0.235 431 R C 1.813 178.132 176.300 0.032 0.000 1.131 431 R CA 1.872 57.995 56.100 0.038 0.000 0.960 431 R CB -0.523 29.803 30.300 0.042 0.000 0.856 431 R HN 0.738 nan 8.270 nan 0.000 0.436 432 N N 0.064 118.784 118.700 0.032 0.000 2.309 432 N HA -0.137 4.679 4.740 0.126 0.000 0.182 432 N C 1.001 176.524 175.510 0.022 0.000 1.018 432 N CA 0.944 54.010 53.050 0.027 0.000 0.876 432 N CB 0.038 38.540 38.487 0.026 0.000 0.972 432 N HN 0.408 nan 8.380 nan 0.000 0.434 433 E N -0.236 119.978 120.200 0.023 0.000 2.502 433 E HA 0.035 4.461 4.350 0.126 0.000 0.194 433 E C 0.896 177.508 176.600 0.020 0.000 1.062 433 E CA 0.092 56.503 56.400 0.019 0.000 0.867 433 E CB 0.294 30.006 29.700 0.020 0.000 0.888 433 E HN 0.457 nan 8.360 nan 0.000 0.510 434 G N 1.760 110.573 108.800 0.022 0.000 2.159 434 G HA2 -0.245 3.790 3.960 0.126 0.000 0.227 434 G HA3 -0.245 3.790 3.960 0.126 0.000 0.227 434 G C 0.197 175.111 174.900 0.023 0.000 0.986 434 G CA -0.408 44.704 45.100 0.021 0.000 0.651 434 G HN 0.065 nan 8.290 nan 0.000 0.523 435 R N 0.730 121.247 120.500 0.028 0.000 2.594 435 R HA 0.260 4.675 4.340 0.126 0.000 0.272 435 R C -0.600 175.720 176.300 0.032 0.000 1.074 435 R CA -0.394 55.725 56.100 0.031 0.000 1.105 435 R CB 0.601 30.924 30.300 0.037 0.000 1.008 435 R HN 0.247 nan 8.270 nan 0.000 0.472 436 D N 3.479 123.898 120.400 0.031 0.000 2.365 436 D HA 0.039 4.754 4.640 0.126 0.000 0.237 436 D C 1.265 177.588 176.300 0.038 0.000 1.190 436 D CA -0.086 53.932 54.000 0.030 0.000 0.867 436 D CB 0.845 41.660 40.800 0.025 0.000 1.050 436 D HN 0.408 nan 8.370 nan 0.000 0.491 437 L N 3.167 124.415 121.223 0.041 0.000 2.083 437 L HA -0.192 4.223 4.340 0.126 0.000 0.209 437 L C 2.487 179.388 176.870 0.051 0.000 1.083 437 L CA 1.157 56.027 54.840 0.051 0.000 0.752 437 L CB -0.293 41.798 42.059 0.054 0.000 0.899 437 L HN 0.420 nan 8.230 nan 0.000 0.433 438 A N 0.210 123.053 122.820 0.039 0.000 1.930 438 A HA -0.172 4.224 4.320 0.126 0.000 0.217 438 A C 2.375 179.979 177.584 0.033 0.000 1.175 438 A CA 1.433 53.490 52.037 0.034 0.000 0.627 438 A CB -0.292 18.721 19.000 0.022 0.000 0.815 438 A HN 0.380 nan 8.150 nan 0.000 0.443 439 R N -0.811 119.708 120.500 0.032 0.000 2.146 439 R HA 0.083 4.498 4.340 0.126 0.000 0.206 439 R C 1.039 177.361 176.300 0.037 0.000 1.049 439 R CA 1.057 57.175 56.100 0.029 0.000 1.029 439 R CB -0.014 30.300 30.300 0.023 0.000 0.949 439 R HN 0.561 nan 8.270 nan 0.000 0.471 440 E N 0.350 120.576 120.200 0.044 0.000 2.465 440 E HA 0.110 4.536 4.350 0.126 0.000 0.195 440 E C 1.435 178.079 176.600 0.072 0.000 1.028 440 E CA -0.012 56.420 56.400 0.053 0.000 0.899 440 E CB 0.783 30.512 29.700 0.049 0.000 1.032 440 E HN 0.359 nan 8.360 nan 0.000 0.468 441 G N 2.546 111.394 108.800 0.080 0.000 2.553 441 G HA2 -0.344 3.692 3.960 0.126 0.000 0.218 441 G HA3 -0.344 3.692 3.960 0.126 0.000 0.218 441 G C 1.490 176.482 174.900 0.154 0.000 1.195 441 G CA 0.981 46.146 45.100 0.108 0.000 0.779 441 G HN 0.179 nan 8.290 nan 0.000 0.577 442 N N 0.187 118.988 118.700 0.169 0.000 2.223 442 N HA -0.066 4.750 4.740 0.126 0.000 0.185 442 N C 2.330 177.973 175.510 0.222 0.000 1.016 442 N CA 1.532 54.737 53.050 0.259 0.000 0.863 442 N CB -0.617 37.946 38.487 0.126 0.000 0.983 442 N HN 0.294 nan 8.380 nan 0.000 0.429 443 T N 1.039 115.673 114.554 0.133 0.000 2.857 443 T HA 0.103 4.529 4.350 0.126 0.000 0.266 443 T C 2.067 176.827 174.700 0.099 0.000 1.048 443 T CA 0.419 62.582 62.100 0.105 0.000 1.139 443 T CB -0.026 68.887 68.868 0.075 0.000 0.874 443 T HN 0.159 nan 8.240 nan 0.000 0.455 444 I N 0.856 121.483 120.570 0.095 0.000 2.179 444 I HA -0.142 4.104 4.170 0.126 0.000 0.242 444 I C 2.196 178.349 176.117 0.059 0.000 1.088 444 I CA 0.910 62.259 61.300 0.082 0.000 1.357 444 I CB -0.315 37.730 38.000 0.076 0.000 1.051 444 I HN 0.175 nan 8.210 nan 0.000 0.409 445 I N 0.771 121.373 120.570 0.053 0.000 2.142 445 I HA -0.267 3.979 4.170 0.126 0.000 0.240 445 I C 2.677 178.747 176.117 -0.078 0.000 1.078 445 I CA 1.691 62.954 61.300 -0.061 0.000 1.343 445 I CB -1.236 36.684 38.000 -0.134 0.000 1.046 445 I HN 0.257 nan 8.210 nan 0.000 0.405 446 R N 0.616 121.146 120.500 0.051 0.000 2.091 446 R HA -0.201 4.214 4.340 0.126 0.000 0.238 446 R C 2.123 178.428 176.300 0.009 0.000 1.136 446 R CA 1.502 57.633 56.100 0.051 0.000 0.959 446 R CB -0.293 30.084 30.300 0.129 0.000 0.856 446 R HN 0.514 nan 8.270 nan 0.000 0.437 447 E N 0.389 120.615 120.200 0.044 0.000 2.110 447 E HA -0.171 4.255 4.350 0.126 0.000 0.193 447 E C 1.984 178.623 176.600 0.066 0.000 0.988 447 E CA 1.175 57.624 56.400 0.083 0.000 0.804 447 E CB -0.102 29.674 29.700 0.127 0.000 0.745 447 E HN 0.377 nan 8.360 nan 0.000 0.458 448 A N 1.234 124.027 122.820 -0.045 0.000 1.969 448 A HA -0.161 4.234 4.320 0.126 0.000 0.218 448 A C 2.420 179.532 177.584 -0.786 0.000 1.169 448 A CA 1.775 53.580 52.037 -0.388 0.000 0.635 448 A CB -0.964 17.858 19.000 -0.297 0.000 0.810 448 A HN 0.397 nan 8.150 nan 0.000 0.445 449 T N -2.289 112.016 114.554 -0.415 0.000 2.881 449 T HA -0.126 4.300 4.350 0.126 0.000 0.270 449 T C 1.725 176.264 174.700 -0.269 0.000 1.068 449 T CA 1.619 63.504 62.100 -0.357 0.000 1.131 449 T CB -0.249 68.490 68.868 -0.215 0.000 0.871 449 T HN 0.268 nan 8.240 nan 0.000 0.479 450 K N 0.884 121.187 120.400 -0.162 0.000 2.152 450 K HA -0.007 4.389 4.320 0.126 0.000 0.206 450 K C 1.761 178.401 176.600 0.066 0.000 1.048 450 K CA 1.435 57.720 56.287 -0.003 0.000 0.933 450 K CB -0.311 32.255 32.500 0.110 0.000 0.721 450 K HN 0.873 nan 8.250 nan 0.000 0.447 451 W N -2.265 119.034 121.300 -0.003 0.000 2.870 451 W HA 0.456 5.131 4.660 0.026 0.000 0.358 451 W C -0.221 176.299 176.519 0.001 0.000 1.043 451 W CA -0.451 56.895 57.345 0.002 0.000 1.692 451 W CB -0.075 29.385 29.460 -0.000 0.000 1.100 451 W HN -0.125 nan 8.180 nan 0.000 0.557 452 S N 2.618 118.008 115.700 -0.516 0.000 2.667 452 S HA 0.403 4.948 4.470 0.126 0.000 0.304 452 S C -1.677 172.768 174.600 -0.258 0.000 1.135 452 S CA -1.204 56.731 58.200 -0.442 0.000 1.125 452 S CB 1.440 64.139 63.200 -0.834 0.000 0.996 452 S HN -0.304 nan 8.310 nan 0.000 0.474 453 P HA -0.059 nan 4.420 nan 0.000 0.217 453 P C 0.904 178.086 177.300 -0.196 0.000 1.150 453 P CA 0.998 64.106 63.100 0.014 0.000 0.832 453 P CB 0.256 32.112 31.700 0.261 0.000 0.787 454 E N -0.681 119.400 120.200 -0.198 0.000 2.051 454 E HA -0.156 4.270 4.350 0.126 0.000 0.192 454 E C 1.841 178.254 176.600 -0.312 0.000 0.991 454 E CA 0.837 57.020 56.400 -0.362 0.000 0.799 454 E CB -1.240 28.336 29.700 -0.207 0.000 0.748 454 E HN 0.105 nan 8.360 nan 0.000 0.449 455 L N 0.449 121.485 121.223 -0.313 0.000 2.056 455 L HA -0.012 4.403 4.340 0.126 0.000 0.207 455 L C 2.040 178.705 176.870 -0.342 0.000 1.078 455 L CA 2.000 56.641 54.840 -0.332 0.000 0.749 455 L CB -0.916 40.894 42.059 -0.416 0.000 0.901 455 L HN 0.112 nan 8.230 nan 0.000 0.433 456 A N -0.366 122.261 122.820 -0.322 0.000 1.908 456 A HA -0.147 4.249 4.320 0.126 0.000 0.218 456 A C 2.462 179.870 177.584 -0.294 0.000 1.181 456 A CA 1.953 53.835 52.037 -0.258 0.000 0.627 456 A CB -1.191 17.703 19.000 -0.175 0.000 0.818 456 A HN 0.581 nan 8.150 nan 0.000 0.445 457 A N -0.213 122.347 122.820 -0.433 0.000 1.902 457 A HA 0.150 4.546 4.320 0.126 0.000 0.217 457 A C 2.516 179.703 177.584 -0.661 0.000 1.181 457 A CA 2.171 53.840 52.037 -0.613 0.000 0.623 457 A CB -1.017 17.251 19.000 -1.220 0.000 0.818 457 A HN 1.062 nan 8.150 nan 0.000 0.443 458 A N -1.002 121.470 122.820 -0.580 0.000 1.873 458 A HA -0.166 4.229 4.320 0.126 0.000 0.215 458 A C 2.287 179.688 177.584 -0.305 0.000 1.186 458 A CA 1.629 53.394 52.037 -0.453 0.000 0.616 458 A CB -1.333 17.638 19.000 -0.047 0.000 0.823 458 A HN 0.599 nan 8.150 nan 0.000 0.442 459 C N -0.461 118.667 119.300 -0.287 0.000 2.411 459 C HA -0.109 4.427 4.460 0.126 0.000 0.279 459 C C 2.612 177.634 174.990 0.053 0.000 1.288 459 C CA 1.252 60.164 59.018 -0.177 0.000 1.764 459 C CB -1.368 26.205 27.740 -0.279 0.000 1.974 459 C HN 0.673 nan 8.230 nan 0.000 0.498 460 E N 0.142 120.267 120.200 -0.124 0.000 2.106 460 E HA -0.145 4.281 4.350 0.126 0.000 0.192 460 E C 2.124 178.603 176.600 -0.202 0.000 0.984 460 E CA 1.211 57.540 56.400 -0.119 0.000 0.806 460 E CB -0.034 29.566 29.700 -0.166 0.000 0.750 460 E HN 0.518 nan 8.360 nan 0.000 0.458 461 V N 0.389 120.049 119.914 -0.422 0.000 2.379 461 V HA -0.135 4.061 4.120 0.126 0.000 0.245 461 V C 0.852 176.569 176.094 -0.627 0.000 1.044 461 V CA 0.889 62.786 62.300 -0.671 0.000 1.036 461 V CB -0.205 30.876 31.823 -1.237 0.000 0.664 461 V HN 0.254 nan 8.190 nan 0.000 0.453 462 W N 0.110 121.350 121.300 -0.100 0.000 2.496 462 W HA 0.575 5.309 4.660 0.123 0.000 0.327 462 W C 0.477 177.031 176.519 0.058 0.000 1.086 462 W CA -1.507 55.736 57.345 -0.170 0.000 1.222 462 W CB 0.789 29.867 29.460 -0.637 0.000 1.304 462 W HN -0.006 nan 8.180 nan 0.000 0.547 463 K N 0.000 120.503 120.400 0.172 0.000 2.780 463 K HA 0.000 4.396 4.320 0.126 0.000 0.191 463 K CA 0.000 56.288 56.287 0.001 0.000 0.838 463 K CB 0.000 32.518 32.500 0.031 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543