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_E 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 -2.350 113.365 115.700 0.026 0.000 3.051 10 S HA 0.058 4.528 4.470 -0.001 0.000 0.670 10 S C 0.425 175.064 174.600 0.064 0.000 2.885 10 S CA 1.576 59.800 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 -1.154 118.809 119.914 0.082 0.000 3.101 11 V HA 0.921 5.041 4.120 -0.001 0.000 0.311 11 V C 0.706 176.869 176.094 0.114 0.000 1.536 11 V CA -0.327 62.048 62.300 0.125 0.000 1.004 11 V CB 1.008 32.949 31.823 0.197 0.000 1.040 11 V HN 2.128 nan 8.190 nan 0.000 0.480 12 G N -1.145 107.747 108.800 0.154 0.000 3.937 12 G HA2 0.236 4.196 3.960 -0.001 0.000 0.232 12 G HA3 0.236 4.196 3.960 -0.001 0.000 0.232 12 G C -0.317 174.681 174.900 0.163 0.000 3.605 12 G CA 0.119 45.289 45.100 0.117 0.000 0.702 12 G HN 0.901 nan 8.290 nan 0.000 0.296 13 F N 1.526 121.501 119.950 0.041 0.000 2.980 13 F HA -0.259 4.267 4.527 -0.001 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 -0.075 119.965 120.400 -0.600 0.000 6.402 14 K HA -0.062 4.257 4.320 -0.001 0.000 0.650 14 K C -0.363 175.690 176.600 -0.912 0.000 1.670 14 K CA 0.415 56.345 56.287 -0.595 0.000 1.619 14 K CB -1.432 30.919 32.500 -0.249 0.000 1.825 14 K HN 0.795 nan 8.250 nan 0.000 0.338 15 A N 1.863 124.027 122.820 -1.094 0.000 2.429 15 A HA 0.624 4.944 4.320 -0.001 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 0.554 19.342 19.000 -0.353 0.000 1.038 15 A HN 1.382 nan 8.150 nan 0.000 0.501 16 G N -1.528 107.166 108.800 -0.177 0.000 2.316 16 G HA2 0.376 4.335 3.960 -0.001 0.000 0.468 16 G HA3 0.376 4.335 3.960 -0.001 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 1.183 121.062 119.914 -0.059 0.000 2.227 17 V HA 0.062 4.182 4.120 -0.001 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 2.009 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 4.142 4.320 -0.001 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 4.878 4.640 -0.001 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 4.452 4.550 -0.001 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 -0.875 119.749 120.400 0.374 0.000 4.389 21 K HA -0.291 4.029 4.320 -0.001 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 4.346 4.340 -0.001 0.000 0.279 22 L C 1.034 177.921 176.870 0.028 0.000 1.124 22 L CA 1.393 56.282 54.840 0.082 0.000 0.888 22 L CB 0.176 42.269 42.059 0.056 0.000 1.217 22 L HN 0.785 nan 8.230 nan 0.000 0.464 23 T N 1.412 115.932 114.554 -0.057 0.000 5.363 23 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 23 T C 0.800 175.215 174.700 -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 -0.474 0.000 0.258 23 T HN 0.387 nan 8.240 nan 0.000 0.376 24 Y N -0.195 120.112 120.300 0.013 0.000 2.442 24 Y HA 0.539 5.088 4.550 -0.001 0.000 0.250 24 Y C 0.307 176.235 175.900 0.046 0.000 1.113 24 Y CA -0.555 57.527 58.100 -0.029 0.000 1.273 24 Y CB 0.577 38.974 38.460 -0.106 0.000 1.138 24 Y HN 0.406 nan 8.280 nan 0.000 0.522 25 Y N 1.413 121.760 120.300 0.077 0.000 2.434 25 Y HA 0.431 4.981 4.550 -0.001 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 0.754 39.237 38.460 0.039 0.000 1.121 25 Y HN -0.145 nan 8.280 nan 0.000 0.507 26 T N 9.208 123.590 114.554 -0.286 0.000 3.466 26 T HA 0.175 4.525 4.350 -0.001 0.000 0.297 26 T C -1.954 172.632 174.700 -0.189 0.000 1.640 26 T CA -1.006 60.968 62.100 -0.209 0.000 1.631 26 T CB 0.588 69.415 68.868 -0.068 0.000 0.928 26 T HN 0.494 nan 8.240 nan 0.000 0.688 27 P HA -0.136 nan 4.420 nan 0.000 0.226 27 P C 1.203 178.502 177.300 -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 -1.007 119.188 120.200 -0.009 0.000 2.474 28 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 28 E C 0.371 177.002 176.600 0.051 0.000 1.041 28 E CA -0.554 55.859 56.400 0.021 0.000 0.874 28 E CB -1.028 28.670 29.700 -0.004 0.000 0.914 28 E HN 0.209 nan 8.360 nan 0.000 0.498 29 Y N 2.679 122.964 120.300 -0.024 0.000 2.717 29 Y HA 0.008 4.557 4.550 -0.001 0.000 0.330 29 Y C -0.055 175.789 175.900 -0.093 0.000 1.217 29 Y CA 0.191 58.261 58.100 -0.050 0.000 1.506 29 Y CB 0.481 38.925 38.460 -0.027 0.000 1.268 29 Y HN -0.082 nan 8.280 nan 0.000 0.561 30 E N 4.104 123.820 120.200 -0.806 0.000 2.113 30 E HA 0.179 4.529 4.350 -0.001 0.000 0.273 30 E C -0.493 175.439 176.600 -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 30.195 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 0.232 4.582 4.350 -0.001 0.000 0.307 31 T C 0.448 174.943 174.700 -0.342 0.000 1.059 31 T CA -0.466 61.284 62.100 -0.583 0.000 1.122 31 T CB 0.457 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 2.011 123.125 121.223 -0.182 0.000 2.379 32 L HA 0.339 4.678 4.340 -0.001 0.000 0.269 32 L C 1.051 177.876 176.870 -0.074 0.000 1.084 32 L CA -0.991 53.785 54.840 -0.107 0.000 0.802 32 L CB 0.704 42.740 42.059 -0.038 0.000 1.175 32 L HN 0.645 nan 8.230 nan 0.000 0.448 33 D N -0.192 120.172 120.400 -0.061 0.000 2.350 33 D HA -0.109 4.531 4.640 -0.001 0.000 0.216 33 D C 1.789 178.069 176.300 -0.033 0.000 0.968 33 D CA 1.266 55.239 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 -2.728 111.814 114.554 -0.020 0.000 3.081 34 T HA 0.030 4.379 4.350 -0.001 0.000 0.250 34 T C 0.576 175.276 174.700 -0.001 0.000 1.100 34 T CA -0.428 61.671 62.100 -0.002 0.000 1.038 34 T CB 0.346 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 1.494 121.893 120.400 -0.002 0.000 2.372 35 D HA 0.311 4.950 4.640 -0.001 0.000 0.243 35 D C 0.029 176.310 176.300 -0.031 0.000 1.121 35 D CA -0.335 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 2.347 122.919 120.570 0.004 0.000 2.331 36 I HA 0.184 4.354 4.170 -0.001 0.000 0.292 36 I C -0.032 176.120 176.117 0.058 0.000 0.998 36 I CA -0.540 60.703 61.300 -0.095 0.000 1.267 36 I CB 0.673 38.484 38.000 -0.316 0.000 1.386 36 I HN 0.040 nan 8.210 nan 0.000 0.476 37 L N 6.160 127.299 121.223 -0.141 0.000 2.325 37 L HA 0.764 5.104 4.340 -0.001 0.000 0.278 37 L C 0.002 176.766 176.870 -0.176 0.000 1.023 37 L CA -0.591 54.164 54.840 -0.142 0.000 0.811 37 L CB 1.754 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 2.182 125.112 122.820 0.183 0.000 2.371 38 A HA 0.862 5.181 4.320 -0.001 0.000 0.311 38 A C -0.650 177.056 177.584 0.205 0.000 1.068 38 A CA -0.545 51.571 52.037 0.132 0.000 0.744 38 A CB 1.710 20.749 19.000 0.065 0.000 1.239 38 A HN 0.745 nan 8.150 nan 0.000 0.435 39 A N 1.966 124.795 122.820 0.015 0.000 2.277 39 A HA 0.710 5.029 4.320 -0.001 0.000 0.318 39 A C -1.067 176.244 177.584 -0.456 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 1.294 121.076 119.950 -0.280 0.000 2.421 40 F HA 0.481 5.008 4.527 -0.001 0.000 0.337 40 F C 0.997 176.669 175.800 -0.214 0.000 1.105 40 F CA -0.328 57.547 58.000 -0.209 0.000 1.049 40 F CB 1.618 40.516 39.000 -0.171 0.000 1.139 40 F HN 0.585 nan 8.300 nan 0.000 0.479 41 R N 3.545 124.066 120.500 0.035 0.000 2.205 41 R HA 0.521 4.861 4.340 -0.001 0.000 0.342 41 R C -1.670 174.652 176.300 0.036 0.000 1.058 41 R CA -0.261 55.847 56.100 0.014 0.000 0.904 41 R CB 0.400 30.706 30.300 0.010 0.000 1.089 41 R HN 0.541 nan 8.270 nan 0.000 0.471 42 V N 3.407 123.347 119.914 0.045 0.000 2.427 42 V HA 0.265 4.385 4.120 -0.001 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 1.810 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 6.718 122.453 115.700 0.058 0.000 2.516 43 S HA 0.443 4.913 4.470 -0.001 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 -0.141 177.183 177.300 0.041 0.000 1.237 44 P CA -0.577 62.557 63.100 0.058 0.000 0.793 44 P CB 0.491 32.227 31.700 0.061 0.000 0.977 45 Q N 1.282 121.091 119.800 0.016 0.000 2.417 45 Q HA 0.203 4.543 4.340 -0.001 0.000 0.241 45 Q C -2.047 173.958 176.000 0.009 0.000 1.008 45 Q CA -1.475 54.329 55.803 0.001 0.000 0.901 45 Q CB -0.866 27.857 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 0.429 177.730 177.300 0.002 0.000 1.205 46 P CA 0.933 64.038 63.100 0.009 0.000 0.765 46 P CB 0.396 32.098 31.700 0.004 0.000 0.828 47 G N 1.543 110.346 108.800 0.006 0.000 2.232 47 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.226 47 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.226 47 G C -0.033 174.864 174.900 -0.006 0.000 0.996 47 G CA -0.271 44.828 45.100 -0.001 0.000 0.626 47 G HN 0.510 nan 8.290 nan 0.000 0.509 48 V N 4.314 124.225 119.914 -0.005 0.000 2.385 48 V HA 0.454 4.574 4.120 -0.001 0.000 0.269 48 V C -1.145 174.928 176.094 -0.036 0.000 1.043 48 V CA -1.222 61.070 62.300 -0.014 0.000 0.906 48 V CB 1.239 33.060 31.823 -0.004 0.000 0.995 48 V HN 0.289 nan 8.190 nan 0.000 0.467 49 P HA 0.219 nan 4.420 nan 0.000 0.274 49 P C -2.044 175.118 177.300 -0.229 0.000 1.237 49 P CA -1.634 61.393 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 1.788 64.483 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 0.009 119.899 120.200 -0.515 0.000 2.110 51 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 51 E C 2.205 178.568 176.600 -0.395 0.000 0.988 51 E CA 1.073 57.053 56.400 -0.699 0.000 0.804 51 E CB -0.713 28.587 29.700 -0.667 0.000 0.745 51 E HN 0.465 nan 8.360 nan 0.000 0.458 52 E N 0.024 120.091 120.200 -0.223 0.000 2.072 52 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 52 E C 1.980 178.547 176.600 -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 4.217 4.320 -0.001 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 3.941 3.960 -0.001 0.000 0.218 54 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.218 54 G C 1.739 176.570 174.900 -0.116 0.000 1.154 54 G CA 1.535 46.540 45.100 -0.159 0.000 0.767 54 G HN 0.833 nan 8.290 nan 0.000 0.552 55 A N 1.038 123.817 122.820 -0.067 0.000 1.933 55 A HA 0.294 4.613 4.320 -0.001 0.000 0.218 55 A C 2.788 180.263 177.584 -0.181 0.000 1.175 55 A CA 2.165 54.209 52.037 0.012 0.000 0.628 55 A CB -0.663 18.420 19.000 0.138 0.000 0.814 55 A HN 0.759 nan 8.150 nan 0.000 0.444 56 A N -0.549 122.168 122.820 -0.171 0.000 1.898 56 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 56 A C 2.204 179.441 177.584 -0.578 0.000 1.181 56 A CA 1.667 53.496 52.037 -0.346 0.000 0.620 56 A CB -0.879 18.078 19.000 -0.072 0.000 0.819 56 A HN 0.371 nan 8.150 nan 0.000 0.442 57 V N -0.075 119.574 119.914 -0.440 0.000 2.343 57 V HA -0.260 3.860 4.120 -0.001 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 -1.228 30.225 31.823 -0.616 0.000 0.654 57 V HN 0.616 nan 8.190 nan 0.000 0.451 58 A N -0.086 122.498 122.820 -0.395 0.000 1.873 58 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 58 A C 2.431 179.692 177.584 -0.538 0.000 1.186 58 A CA 2.016 53.859 52.037 -0.323 0.000 0.616 58 A CB -0.826 18.078 19.000 -0.160 0.000 0.823 58 A HN 0.550 nan 8.150 nan 0.000 0.442 59 A N -0.375 121.824 122.820 -1.035 0.000 1.877 59 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 59 A C 1.818 178.849 177.584 -0.923 0.000 1.186 59 A CA 1.671 52.720 52.037 -1.647 0.000 0.620 59 A CB -0.450 17.055 19.000 -2.493 0.000 0.822 59 A HN 0.408 nan 8.150 nan 0.000 0.443 60 E N 0.540 120.264 120.200 -0.793 0.000 2.409 60 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 60 E C 1.425 177.858 176.600 -0.278 0.000 1.024 60 E CA 1.101 57.183 56.400 -0.531 0.000 0.861 60 E CB -0.265 29.022 29.700 -0.688 0.000 0.788 60 E HN 0.720 nan 8.360 nan 0.000 0.521 61 S N -1.277 114.297 115.700 -0.211 0.000 2.663 61 S HA 0.255 4.724 4.470 -0.001 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 0.158 0.000 0.896 61 S HN 0.130 nan 8.310 nan 0.000 0.502 62 S N 1.227 116.905 115.700 -0.037 0.000 4.084 62 S HA 0.220 4.689 4.470 -0.001 0.000 0.204 62 S C 1.096 175.669 174.600 -0.045 0.000 1.203 62 S CA 0.404 58.610 58.200 0.009 0.000 1.278 62 S CB -0.273 62.980 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 0.383 4.733 4.350 -0.001 0.000 0.249 63 T C 0.973 175.684 174.700 0.018 0.000 1.096 63 T CA 0.383 62.504 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 1.037 109.712 108.800 -0.209 0.000 2.313 64 G HA2 0.407 4.367 3.960 -0.001 0.000 0.250 64 G HA3 0.407 4.367 3.960 -0.001 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 2.599 117.296 114.554 0.240 0.000 2.912 65 T HA 0.424 4.773 4.350 -0.001 0.000 0.288 65 T C 1.130 175.969 174.700 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 2.955 124.339 121.300 0.140 0.000 2.678 66 W HA 0.244 4.904 4.660 -0.001 0.000 0.256 66 W C 0.074 176.626 176.519 0.056 0.000 1.280 66 W CA 0.171 57.569 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 1.054 115.183 114.554 -0.708 0.000 2.982 67 T HA 0.256 4.605 4.350 -0.001 0.000 0.321 67 T C -0.532 173.957 174.700 -0.352 0.000 1.229 67 T CA -0.367 61.343 62.100 -0.650 0.000 1.044 67 T CB 1.598 69.682 68.868 -1.307 0.000 1.184 67 T HN -0.203 nan 8.240 nan 0.000 0.477 68 T N 3.150 117.629 114.554 -0.126 0.000 2.908 68 T HA 0.379 4.729 4.350 -0.001 0.000 0.301 68 T C 0.292 175.101 174.700 0.181 0.000 1.019 68 T CA -0.104 62.036 62.100 0.066 0.000 1.152 68 T CB -0.088 68.876 68.868 0.161 0.000 0.966 68 T HN 0.684 nan 8.240 nan 0.000 0.540 69 V N 3.017 122.981 119.914 0.083 0.000 2.604 69 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 69 V C 1.106 176.995 176.094 -0.342 0.000 1.043 69 V CA -1.254 60.989 62.300 -0.096 0.000 0.888 69 V CB 1.520 33.217 31.823 -0.210 0.000 0.995 69 V HN 1.045 nan 8.190 nan 0.000 0.429 70 W N 2.604 123.367 121.300 -0.895 0.000 2.392 70 W HA -0.121 4.539 4.660 -0.001 0.000 0.279 70 W C 1.405 177.676 176.519 -0.413 0.000 1.225 70 W CA 1.618 58.357 57.345 -1.011 0.000 1.233 70 W CB -1.632 27.089 29.460 -1.231 0.000 1.122 70 W HN 0.773 nan 8.180 nan 0.000 0.561 71 T N -0.936 112.965 114.554 -1.089 0.000 2.977 71 T HA -0.209 4.141 4.350 -0.001 0.000 0.271 71 T C 1.038 175.499 174.700 -0.399 0.000 1.105 71 T CA 1.602 63.138 62.100 -0.940 0.000 1.116 71 T CB -0.620 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 4.649 4.640 -0.001 0.000 0.204 72 D C 2.228 178.492 176.300 -0.060 0.000 0.982 72 D CA 1.153 55.078 54.000 -0.125 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 -0.166 108.611 108.800 -0.039 0.000 2.679 73 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.212 73 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.212 73 G C 1.316 176.229 174.900 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 0.690 121.901 121.223 -0.020 0.000 2.591 74 L HA 0.209 4.549 4.340 -0.001 0.000 0.228 74 L C 0.833 177.697 176.870 -0.010 0.000 1.133 74 L CA 0.254 55.088 54.840 -0.010 0.000 0.880 74 L CB -0.144 41.885 42.059 -0.049 0.000 1.033 74 L HN 0.120 nan 8.230 nan 0.000 0.450 75 T N -2.727 111.824 114.554 -0.005 0.000 2.669 75 T HA 0.257 4.607 4.350 -0.001 0.000 0.283 75 T C -0.793 173.942 174.700 0.058 0.000 1.019 75 T CA -0.666 61.458 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 0.697 119.463 118.700 0.109 0.000 2.696 76 N HA 0.270 5.010 4.740 -0.001 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 2.016 123.300 121.223 0.102 0.000 2.353 77 L HA 0.005 4.345 4.340 -0.001 0.000 0.220 77 L C 1.224 178.126 176.870 0.053 0.000 1.133 77 L CA 1.294 56.214 54.840 0.133 0.000 0.798 77 L CB -0.511 41.589 42.059 0.068 0.000 0.922 77 L HN 0.541 nan 8.230 nan 0.000 0.445 78 D N -1.068 119.317 120.400 -0.026 0.000 2.178 78 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 78 D C 2.321 178.542 176.300 -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 0.141 nan 8.370 nan 0.000 0.472 79 R N -0.908 119.470 120.500 -0.204 0.000 2.235 79 R HA -0.091 4.248 4.340 -0.001 0.000 0.213 79 R C 0.672 176.616 176.300 -0.594 0.000 1.059 79 R CA 0.889 56.743 56.100 -0.411 0.000 0.997 79 R CB 0.085 30.049 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 0.151 4.701 4.550 -0.001 0.000 0.249 80 Y C 0.112 176.005 175.900 -0.012 0.000 1.103 80 Y CA -0.460 57.623 58.100 -0.028 0.000 1.256 80 Y CB 0.399 38.837 38.460 -0.037 0.000 1.208 80 Y HN -0.090 nan 8.280 nan 0.000 0.519 81 K N 0.696 121.143 120.400 0.079 0.000 2.202 81 K HA 0.495 4.815 4.320 -0.001 0.000 0.264 81 K C 0.555 177.171 176.600 0.026 0.000 1.010 81 K CA -0.269 56.077 56.287 0.099 0.000 0.940 81 K CB 0.823 33.368 32.500 0.076 0.000 0.983 81 K HN 0.088 nan 8.250 nan 0.000 0.475 82 G N 1.836 110.662 108.800 0.044 0.000 2.420 82 G HA2 0.363 4.323 3.960 -0.001 0.000 0.284 82 G HA3 0.363 4.323 3.960 -0.001 0.000 0.284 82 G C -0.927 173.906 174.900 -0.111 0.000 1.177 82 G CA -0.998 43.997 45.100 -0.175 0.000 0.841 82 G HN 0.592 nan 8.290 nan 0.000 0.527 83 R N 0.455 120.826 120.500 -0.215 0.000 2.532 83 R HA 0.319 4.659 4.340 -0.001 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 32.014 30.300 -0.361 0.000 1.182 83 R HN 0.514 nan 8.270 nan 0.000 0.442 84 C N 5.133 124.490 119.300 0.094 0.000 2.416 84 C HA 0.234 4.694 4.460 -0.001 0.000 0.355 84 C C 0.958 176.076 174.990 0.214 0.000 1.211 84 C CA -0.481 58.630 59.018 0.156 0.000 1.699 84 C CB -1.180 26.677 27.740 0.196 0.000 2.310 84 C HN 0.991 nan 8.230 nan 0.000 0.539 85 Y N 2.935 123.360 120.300 0.210 0.000 2.467 85 Y HA 0.479 5.028 4.550 -0.001 0.000 0.250 85 Y C 0.679 176.759 175.900 0.299 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 0.289 0.000 1.146 85 Y HN 0.786 nan 8.280 nan 0.000 0.524 86 H N 0.017 119.014 119.070 -0.120 0.000 3.094 86 H HA 0.569 5.125 4.556 -0.001 0.000 0.346 86 H C -2.035 173.414 175.328 0.201 0.000 1.238 86 H CA -0.878 55.185 56.048 0.025 0.000 1.209 86 H CB 1.993 31.645 29.762 -0.184 0.000 1.911 86 H HN 0.116 nan 8.280 nan 0.000 0.540 87 I N 3.343 123.671 120.570 -0.402 0.000 2.722 87 I HA 0.227 4.397 4.170 -0.001 0.000 0.295 87 I C -1.080 174.858 176.117 -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 40.453 38.000 -0.139 0.000 1.244 87 I HN 0.576 nan 8.210 nan 0.000 0.421 88 E N 5.802 126.010 120.200 0.014 0.000 2.321 88 E HA 0.559 4.909 4.350 -0.001 0.000 0.278 88 E C -2.996 173.726 176.600 0.204 0.000 0.902 88 E CA -2.125 54.334 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 62.739 63.100 -0.004 0.000 0.780 89 P CB 0.690 32.390 31.700 0.001 0.000 0.898 90 V N 2.429 122.245 119.914 -0.164 0.000 2.407 90 V HA 0.442 4.562 4.120 -0.001 0.000 0.278 90 V C 0.543 176.588 176.094 -0.082 0.000 1.037 90 V CA -0.622 61.630 62.300 -0.080 0.000 0.900 90 V CB 0.806 32.580 31.823 -0.082 0.000 0.983 90 V HN 0.647 nan 8.190 nan 0.000 0.459 91 A N 3.881 126.680 122.820 -0.034 0.000 2.440 91 A HA 0.572 4.892 4.320 -0.001 0.000 0.251 91 A C 1.328 178.895 177.584 -0.028 0.000 1.089 91 A CA 0.464 52.484 52.037 -0.029 0.000 0.779 91 A CB -0.061 18.933 19.000 -0.011 0.000 1.022 91 A HN 2.154 nan 8.150 nan 0.000 0.492 92 G N 0.617 109.399 108.800 -0.030 0.000 2.176 92 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.252 92 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.252 92 G C -0.194 174.689 174.900 -0.029 0.000 1.024 92 G CA 0.748 45.834 45.100 -0.022 0.000 0.755 92 G HN 1.071 nan 8.290 nan 0.000 0.507 93 E N -0.546 119.622 120.200 -0.053 0.000 2.304 93 E HA 0.518 4.868 4.350 -0.001 0.000 0.277 93 E C -0.460 176.083 176.600 -0.095 0.000 0.898 93 E CA -0.656 55.706 56.400 -0.062 0.000 0.764 93 E CB 1.184 30.840 29.700 -0.072 0.000 1.216 93 E HN 0.341 nan 8.360 nan 0.000 0.419 94 E N 2.522 122.680 120.200 -0.070 0.000 2.283 94 E HA 0.259 4.609 4.350 -0.001 0.000 0.271 94 E C -0.406 176.138 176.600 -0.094 0.000 1.031 94 E CA -0.402 55.952 56.400 -0.076 0.000 0.868 94 E CB 0.557 30.238 29.700 -0.033 0.000 1.094 94 E HN 0.547 nan 8.360 nan 0.000 0.401 95 N N 2.149 120.785 118.700 -0.106 0.000 2.707 95 N HA -0.264 4.476 4.740 -0.001 0.000 0.253 95 N C -1.572 173.867 175.510 -0.117 0.000 0.998 95 N CA 1.202 54.227 53.050 -0.043 0.000 0.751 95 N CB -0.640 37.886 38.487 0.064 0.000 0.920 95 N HN 0.531 nan 8.380 nan 0.000 0.539 96 Q N 0.581 120.124 119.800 -0.429 0.000 2.285 96 Q HA 0.494 4.833 4.340 -0.001 0.000 0.269 96 Q C -1.509 174.135 176.000 -0.593 0.000 1.030 96 Q CA -0.703 54.923 55.803 -0.295 0.000 0.788 96 Q CB 0.990 29.640 28.738 -0.145 0.000 1.266 96 Q HN 0.273 nan 8.270 nan 0.000 0.438 97 Y N 1.843 122.138 120.300 -0.008 0.000 2.576 97 Y HA 0.517 5.066 4.550 -0.001 0.000 0.346 97 Y C -0.315 175.576 175.900 -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 39.904 38.460 -0.036 0.000 1.280 97 Y HN 0.458 nan 8.280 nan 0.000 0.474 98 I N 2.251 122.911 120.570 0.151 0.000 2.312 98 I HA 0.253 4.422 4.170 -0.001 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 7.091 126.357 119.300 -0.057 0.000 2.303 99 C HA 0.502 4.962 4.460 -0.001 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 0.156 27.887 27.740 -0.014 0.000 2.289 99 C HN 0.503 nan 8.230 nan 0.000 0.512 100 Y N 1.689 121.968 120.300 -0.035 0.000 2.320 100 Y HA 0.582 5.132 4.550 -0.001 0.000 0.334 100 Y C 0.297 176.113 175.900 -0.140 0.000 1.055 100 Y CA -0.396 57.651 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 2.810 122.894 119.914 0.284 0.000 2.656 101 V HA 0.810 4.929 4.120 -0.001 0.000 0.307 101 V C -0.441 175.785 176.094 0.220 0.000 1.051 101 V CA -1.115 61.304 62.300 0.200 0.000 0.893 101 V CB 1.703 33.587 31.823 0.102 0.000 0.999 101 V HN 0.855 nan 8.190 nan 0.000 0.426 102 A N 4.054 126.931 122.820 0.094 0.000 2.304 102 A HA 0.871 5.191 4.320 -0.001 0.000 0.323 102 A C -1.489 175.920 177.584 -0.292 0.000 1.195 102 A CA -0.372 51.670 52.037 0.008 0.000 0.826 102 A CB 0.635 19.672 19.000 0.061 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 0.454 5.004 4.550 -0.001 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 1.796 40.480 38.460 0.374 0.000 1.192 103 Y HN 0.484 nan 8.280 nan 0.000 0.454 104 P HA -0.016 nan 4.420 nan 0.000 0.271 104 P C 0.745 178.190 177.300 0.242 0.000 1.216 104 P CA -0.233 62.960 63.100 0.155 0.000 0.776 104 P CB 0.946 32.669 31.700 0.038 0.000 0.881 105 L N 3.131 124.453 121.223 0.164 0.000 2.089 105 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 105 L C 1.262 178.255 176.870 0.204 0.000 1.079 105 L CA 2.115 57.054 54.840 0.165 0.000 0.758 105 L CB -1.122 40.988 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 -0.118 4.521 4.640 -0.001 0.000 0.216 106 D C 2.144 178.481 176.300 0.063 0.000 0.968 106 D CA 0.870 54.941 54.000 0.120 0.000 0.899 106 D CB -0.094 40.795 40.800 0.148 0.000 0.907 106 D HN 0.422 nan 8.370 nan 0.000 0.514 107 L N -0.816 120.352 121.223 -0.093 0.000 2.395 107 L HA 0.038 4.378 4.340 -0.001 0.000 0.218 107 L C 0.203 176.682 176.870 -0.653 0.000 1.130 107 L CA 0.319 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 4.853 4.527 -0.001 0.000 0.332 108 F C 0.639 176.469 175.800 0.050 0.000 1.093 108 F CA -1.070 56.885 58.000 -0.075 0.000 1.003 108 F CB 1.010 39.793 39.000 -0.362 0.000 1.151 108 F HN -0.184 nan 8.300 nan 0.000 0.474 109 E N 1.599 121.959 120.200 0.265 0.000 2.316 109 E HA 0.147 4.497 4.350 -0.001 0.000 0.275 109 E C -0.853 175.896 176.600 0.249 0.000 1.029 109 E CA -0.636 55.877 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 4.549 4.350 -0.001 0.000 0.263 110 E C 0.853 177.220 176.600 -0.388 0.000 0.995 110 E CA 1.208 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 0.805 nan 8.360 nan 0.000 0.449 111 G N 2.550 110.698 108.800 -1.087 0.000 2.168 111 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 111 G HA3 -0.333 3.626 3.960 -0.001 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 -0.260 0.000 2.528 112 S HA 0.531 5.000 4.470 -0.001 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 0.071 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 4.809 124.810 119.914 0.145 0.000 2.490 113 V HA -0.117 4.002 4.120 -0.001 0.000 0.250 113 V C 2.559 178.440 176.094 -0.355 0.000 1.061 113 V CA 2.320 64.436 62.300 -0.307 0.000 1.064 113 V CB -0.964 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 4.104 4.350 -0.001 0.000 0.267 114 T C 1.907 176.657 174.700 0.085 0.000 1.036 114 T CA 1.951 64.082 62.100 0.050 0.000 1.148 114 T CB -0.446 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 0.368 119.130 118.700 0.103 0.000 2.270 115 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 115 N C 2.070 177.709 175.510 0.215 0.000 1.016 115 N CA 0.737 53.873 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 -0.202 119.531 119.600 0.221 0.000 2.086 116 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 116 M C 1.318 177.777 176.300 0.265 0.000 1.067 116 M CA 1.470 56.924 55.300 0.255 0.000 1.116 116 M CB -0.108 32.517 32.600 0.043 0.000 1.348 116 M HN 0.017 nan 8.290 nan 0.000 0.407 117 F N 0.478 120.440 119.950 0.019 0.000 2.146 117 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 117 F C 2.594 178.413 175.800 0.031 0.000 1.096 117 F CA 1.503 59.499 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 -0.639 114.059 114.554 0.242 0.000 2.720 118 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 118 T C 2.303 177.063 174.700 0.100 0.000 1.037 118 T CA 1.800 63.985 62.100 0.143 0.000 1.144 118 T CB -0.388 68.544 68.868 0.106 0.000 0.864 118 T HN 0.147 nan 8.240 nan 0.000 0.444 119 S N 0.822 116.576 115.700 0.089 0.000 2.368 119 S HA 0.087 4.557 4.470 -0.001 0.000 0.224 119 S C 2.036 176.628 174.600 -0.013 0.000 1.029 119 S CA 0.834 59.028 58.200 -0.009 0.000 0.988 119 S CB -0.249 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 0.038 120.631 120.570 0.038 0.000 2.585 120 I HA 0.057 4.226 4.170 -0.001 0.000 0.254 120 I C 1.538 177.804 176.117 0.247 0.000 1.129 120 I CA 0.790 62.099 61.300 0.014 0.000 1.455 120 I CB 0.118 38.088 38.000 -0.049 0.000 1.111 120 I HN 0.099 nan 8.210 nan 0.000 0.433 121 V N 0.492 120.536 119.914 0.216 0.000 3.427 121 V HA 0.232 4.352 4.120 -0.001 0.000 0.305 121 V C 1.883 178.076 176.094 0.165 0.000 1.412 121 V CA 0.599 63.061 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 0.139 0.000 2.511 122 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 122 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 122 G C 1.203 176.174 174.900 0.119 0.000 1.133 122 G CA 1.046 46.206 45.100 0.100 0.000 0.792 122 G HN 0.562 nan 8.290 nan 0.000 0.539 123 N N -1.042 117.748 118.700 0.150 0.000 2.486 123 N HA -0.055 4.685 4.740 -0.001 0.000 0.242 123 N C 2.158 177.759 175.510 0.152 0.000 1.083 123 N CA 0.844 53.971 53.050 0.129 0.000 0.844 123 N CB 0.134 38.661 38.487 0.067 0.000 1.527 123 N HN 0.026 nan 8.380 nan 0.000 0.462 124 V N -0.439 119.547 119.914 0.119 0.000 2.453 124 V HA -0.133 3.987 4.120 -0.001 0.000 0.252 124 V C 1.617 177.716 176.094 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 -0.271 0.000 0.664 124 V HN 0.088 nan 8.190 nan 0.000 0.461 125 F N 2.526 122.503 119.950 0.046 0.000 2.408 125 F HA 0.167 4.693 4.527 -0.001 0.000 0.300 125 F C 2.344 178.242 175.800 0.163 0.000 1.090 125 F CA 1.287 59.336 58.000 0.082 0.000 1.427 125 F CB -0.894 38.138 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 3.925 3.960 -0.001 0.000 0.217 126 G HA3 -0.034 3.925 3.960 -0.001 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 2.153 122.117 119.950 0.023 0.000 2.571 127 F HA 0.246 4.773 4.527 -0.001 0.000 0.384 127 F C 1.524 177.324 175.800 0.000 0.000 1.058 127 F CA -0.930 57.069 58.000 -0.002 0.000 1.200 127 F CB 1.035 40.011 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 -0.508 0.000 2.211 128 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 128 K C 1.987 178.364 176.600 -0.372 0.000 1.047 128 K CA 1.225 57.278 56.287 -0.390 0.000 0.935 128 K CB -0.758 31.531 32.500 -0.350 0.000 0.728 128 K HN 0.691 nan 8.250 nan 0.000 0.452 129 A N 0.806 123.269 122.820 -0.595 0.000 2.172 129 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 129 A C 0.936 178.490 177.584 -0.049 0.000 1.154 129 A CA 0.507 52.400 52.037 -0.241 0.000 0.701 129 A CB -0.271 18.669 19.000 -0.100 0.000 0.789 129 A HN 0.142 nan 8.150 nan 0.000 0.465 130 L N -1.680 119.533 121.223 -0.018 0.000 2.325 130 L HA 0.440 4.779 4.340 -0.001 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 0.055 0.000 1.249 130 L HN 0.196 nan 8.230 nan 0.000 0.431 131 R N 1.479 122.001 120.500 0.037 0.000 2.090 131 R HA 0.330 4.670 4.340 -0.001 0.000 0.219 131 R C 0.139 176.495 176.300 0.093 0.000 1.100 131 R CA 0.837 56.962 56.100 0.042 0.000 0.991 131 R CB 0.504 30.826 30.300 0.035 0.000 0.893 131 R HN 0.804 nan 8.270 nan 0.000 0.443 132 A N 0.273 123.169 122.820 0.128 0.000 2.609 132 A HA 0.598 4.918 4.320 -0.001 0.000 0.291 132 A C -2.048 175.613 177.584 0.128 0.000 1.096 132 A CA -0.638 51.561 52.037 0.269 0.000 0.684 132 A CB 1.768 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 0.306 121.546 121.223 0.029 0.000 2.513 133 L HA 0.768 5.108 4.340 -0.001 0.000 0.261 133 L C -0.772 176.005 176.870 -0.155 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 -0.611 0.000 1.334 133 L HN 0.838 nan 8.230 nan 0.000 0.407 134 R N 3.873 124.391 120.500 0.030 0.000 2.574 134 R HA 0.573 4.913 4.340 -0.001 0.000 0.288 134 R C -1.856 174.544 176.300 0.165 0.000 1.004 134 R CA -0.899 55.302 56.100 0.170 0.000 0.895 134 R CB 1.831 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 4.392 125.734 121.223 0.198 0.000 2.278 135 L HA 0.242 4.582 4.340 -0.001 0.000 0.287 135 L C 0.767 177.568 176.870 -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 4.455 4.350 -0.001 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 5.042 4.640 -0.001 0.000 0.241 137 D C -1.519 174.890 176.300 0.182 0.000 1.241 137 D CA -0.453 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 1.488 122.821 121.223 0.183 0.000 2.408 138 L HA 0.508 4.847 4.340 -0.001 0.000 0.268 138 L C -0.261 176.546 176.870 -0.105 0.000 0.986 138 L CA -0.905 53.936 54.840 0.003 0.000 0.820 138 L CB 2.214 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 -0.490 0.000 2.204 139 R HA 0.458 4.798 4.340 -0.001 0.000 0.341 139 R C -1.007 175.098 176.300 -0.325 0.000 1.035 139 R CA -0.501 55.333 56.100 -0.444 0.000 0.887 139 R CB 0.398 30.260 30.300 -0.730 0.000 1.114 139 R HN 0.547 nan 8.270 nan 0.000 0.473 140 I N 7.942 128.334 120.570 -0.296 0.000 2.312 140 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 140 I C -1.641 174.339 176.117 -0.228 0.000 1.031 140 I CA -1.894 59.254 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 0.271 141 P C 1.091 178.366 177.300 -0.041 0.000 1.218 141 P CA -0.176 62.873 63.100 -0.085 0.000 0.780 141 P CB 1.250 32.921 31.700 -0.050 0.000 0.901 142 V N 0.394 120.283 119.914 -0.040 0.000 2.568 142 V HA -0.214 3.906 4.120 -0.001 0.000 0.253 142 V C 2.211 178.331 176.094 0.043 0.000 1.072 142 V CA 2.048 64.343 62.300 -0.008 0.000 1.084 142 V CB -2.084 29.740 31.823 0.002 0.000 0.676 142 V HN 0.537 nan 8.190 nan 0.000 0.469 143 A N -1.078 121.777 122.820 0.057 0.000 2.015 143 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 143 A C 2.116 179.792 177.584 0.153 0.000 1.163 143 A CA 1.755 53.843 52.037 0.084 0.000 0.646 143 A CB -0.734 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 -0.083 120.227 120.300 0.017 0.000 2.314 144 Y HA -0.003 4.546 4.550 -0.001 0.000 0.294 144 Y C 2.334 178.349 175.900 0.191 0.000 1.119 144 Y CA 0.950 59.089 58.100 0.066 0.000 1.179 144 Y CB -0.207 38.257 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 -0.303 3.816 4.120 -0.001 0.000 0.249 145 V C 2.225 178.416 176.094 0.161 0.000 1.059 145 V CA 1.966 64.336 62.300 0.116 0.000 1.051 145 V CB -0.495 31.351 31.823 0.039 0.000 0.658 145 V HN 0.217 nan 8.190 nan 0.000 0.455 146 K N 0.556 121.012 120.400 0.092 0.000 2.442 146 K HA -0.077 4.243 4.320 -0.001 0.000 0.198 146 K C 2.053 178.653 176.600 -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 -2.291 112.215 114.554 -0.079 0.000 3.129 147 T HA 0.119 4.468 4.350 -0.001 0.000 0.251 147 T C 0.554 175.001 174.700 -0.423 0.000 1.117 147 T CA -0.162 61.775 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 -0.160 nan 8.240 nan 0.000 0.526 148 F N 1.133 120.996 119.950 -0.145 0.000 2.470 148 F HA 0.491 5.017 4.527 -0.001 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 1.830 121.746 119.800 0.194 0.000 2.137 149 Q HA 0.241 4.580 4.340 -0.001 0.000 0.198 149 Q C 0.970 177.020 176.000 0.084 0.000 0.960 149 Q CA 1.122 56.972 55.803 0.079 0.000 0.847 149 Q CB -0.019 28.742 28.738 0.039 0.000 0.915 149 Q HN 0.996 nan 8.270 nan 0.000 0.448 150 G N 0.489 109.363 108.800 0.122 0.000 2.632 150 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.224 150 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.224 150 G C -2.562 172.335 174.900 -0.005 0.000 1.341 150 G CA -0.447 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 -1.728 175.515 177.300 -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 0.788 177.680 177.300 -0.680 0.000 1.150 152 P CA 1.855 64.762 63.100 -0.320 0.000 0.837 152 P CB 0.052 31.623 31.700 -0.214 0.000 0.786 153 H N -3.524 115.533 119.070 -0.022 0.000 2.067 153 H HA 0.342 4.898 4.556 -0.001 0.000 0.220 153 H C 1.133 176.454 175.328 -0.011 0.000 0.883 153 H CA 0.982 57.022 56.048 -0.014 0.000 1.042 153 H CB 0.087 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 1.260 110.117 108.800 0.094 0.000 2.746 154 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.685 154 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.685 154 G C 0.865 175.807 174.900 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 -0.345 3.824 4.170 -0.001 0.000 0.238 155 I C 2.939 179.095 176.117 0.065 0.000 1.037 155 I CA 2.535 63.867 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 0.768 nan 8.210 nan 0.000 0.400 156 Q N 1.070 120.909 119.800 0.065 0.000 2.061 156 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 156 Q C 2.351 178.405 176.000 0.090 0.000 0.984 156 Q CA 2.415 58.268 55.803 0.083 0.000 0.846 156 Q CB -0.138 28.645 28.738 0.075 0.000 0.902 156 Q HN 0.440 nan 8.270 nan 0.000 0.421 157 V N 1.282 121.249 119.914 0.089 0.000 2.427 157 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 157 V C 2.379 178.517 176.094 0.072 0.000 1.051 157 V CA 2.125 64.483 62.300 0.097 0.000 1.048 157 V CB -0.714 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 4.089 4.350 -0.001 0.000 0.194 158 E C 2.449 179.058 176.600 0.015 0.000 0.997 158 E CA 1.525 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 0.502 nan 8.360 nan 0.000 0.450 159 R N 0.274 120.768 120.500 -0.010 0.000 2.105 159 R HA -0.134 4.206 4.340 -0.001 0.000 0.239 159 R C 1.953 178.120 176.300 -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 0.292 nan 8.270 nan 0.000 0.442 160 D N 0.306 120.700 120.400 -0.011 0.000 2.149 160 D HA -0.098 4.542 4.640 -0.001 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 0.049 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 0.426 120.829 120.400 0.005 0.000 2.057 161 K HA 0.014 4.333 4.320 -0.001 0.000 0.206 161 K C 2.217 178.808 176.600 -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 0.240 121.438 121.223 -0.042 0.000 2.446 162 L HA 0.056 4.396 4.340 -0.001 0.000 0.219 162 L C 0.662 177.468 176.870 -0.106 0.000 1.116 162 L CA 0.070 54.876 54.840 -0.056 0.000 0.844 162 L CB -0.500 41.534 42.059 -0.042 0.000 0.970 162 L HN 0.416 nan 8.230 nan 0.000 0.457 163 N N 1.236 119.839 118.700 -0.163 0.000 2.758 163 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 163 N C -0.457 174.860 175.510 -0.322 0.000 1.076 163 N CA 0.320 53.276 53.050 -0.156 0.000 0.696 163 N CB -0.384 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 4.720 4.320 -0.001 0.000 0.260 164 K C -1.386 174.832 176.600 -0.636 0.000 0.956 164 K CA -0.329 55.705 56.287 -0.421 0.000 0.834 164 K CB 1.026 33.378 32.500 -0.246 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 4.953 4.550 -0.000 0.000 0.347 165 Y C 0.999 176.907 175.900 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 40.937 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 3.746 3.960 -0.001 0.000 0.252 166 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.252 166 G C -0.291 174.654 174.900 0.074 0.000 1.024 166 G CA 0.513 45.682 45.100 0.115 0.000 0.755 166 G HN 0.925 nan 8.290 nan 0.000 0.507 167 R N -2.538 117.997 120.500 0.059 0.000 2.753 167 R HA 0.552 4.892 4.340 -0.001 0.000 0.272 167 R C -3.528 172.789 176.300 0.030 0.000 1.034 167 R CA -1.765 54.361 56.100 0.043 0.000 0.869 167 R CB 0.166 30.485 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 -0.287 62.825 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 1.894 123.119 121.223 0.002 0.000 2.439 169 L HA 0.423 4.763 4.340 -0.001 0.000 0.259 169 L C 0.231 177.124 176.870 0.037 0.000 1.129 169 L CA -0.532 54.311 54.840 0.006 0.000 0.803 169 L CB 0.136 42.253 42.059 0.096 0.000 1.161 169 L HN 0.181 nan 8.230 nan 0.000 0.462 170 L N 0.566 121.801 121.223 0.020 0.000 2.386 170 L HA 0.740 5.080 4.340 -0.001 0.000 0.271 170 L C 0.024 176.956 176.870 0.103 0.000 0.993 170 L CA -0.339 54.549 54.840 0.081 0.000 0.819 170 L CB 2.017 44.108 42.059 0.054 0.000 1.294 170 L HN 0.697 nan 8.230 nan 0.000 0.414 171 G N 0.438 109.321 108.800 0.137 0.000 2.730 171 G HA2 0.641 4.600 3.960 -0.001 0.000 0.289 171 G HA3 0.641 4.600 3.960 -0.001 0.000 0.289 171 G C -1.964 172.964 174.900 0.047 0.000 1.341 171 G CA -0.551 44.600 45.100 0.084 0.000 0.932 171 G HN 0.693 nan 8.290 nan 0.000 0.481 172 C N 0.248 119.525 119.300 -0.038 0.000 2.752 172 C HA 0.717 5.177 4.460 -0.001 0.000 0.360 172 C C -0.104 174.847 174.990 -0.064 0.000 1.081 172 C CA -0.438 58.574 59.018 -0.009 0.000 1.272 172 C CB 0.442 28.186 27.740 0.007 0.000 1.754 172 C HN 0.813 nan 8.230 nan 0.000 0.483 173 T N 7.094 121.637 114.554 -0.019 0.000 2.794 173 T HA 0.379 4.729 4.350 -0.001 0.000 0.296 173 T C 0.409 175.103 174.700 -0.009 0.000 0.949 173 T CA -0.219 61.878 62.100 -0.005 0.000 1.101 173 T CB 0.342 69.245 68.868 0.059 0.000 0.905 173 T HN 0.576 nan 8.240 nan 0.000 0.516 174 I N 3.882 124.428 120.570 -0.040 0.000 2.556 174 I HA 0.262 4.431 4.170 -0.001 0.000 0.284 174 I C 0.641 176.753 176.117 -0.008 0.000 1.114 174 I CA 0.093 61.321 61.300 -0.122 0.000 1.418 174 I CB -0.037 37.674 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 4.855 4.320 -0.001 0.000 0.251 175 K C -2.396 174.243 176.600 0.065 0.000 0.954 175 K CA -1.447 54.878 56.287 0.064 0.000 0.820 175 K CB 2.147 34.686 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 -0.291 177.102 177.300 0.156 0.000 1.218 176 P CA -0.234 62.930 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 1.849 122.334 120.400 0.143 0.000 2.032 177 K HA -0.059 4.261 4.320 -0.001 0.000 0.209 177 K C 0.526 177.239 176.600 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 -0.430 120.876 121.223 0.139 0.000 2.342 178 L HA 0.423 4.762 4.340 -0.001 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 44.246 42.059 0.092 0.000 1.296 178 L HN 0.641 nan 8.230 nan 0.000 0.427 179 G N 1.989 110.891 108.800 0.170 0.000 2.541 179 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.201 179 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.201 179 G C -0.050 175.007 174.900 0.261 0.000 1.026 179 G CA -0.654 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 2.498 123.898 121.223 0.294 0.000 2.436 180 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 180 L C 1.412 178.484 176.870 0.337 0.000 1.168 180 L CA 0.055 55.086 54.840 0.317 0.000 0.815 180 L CB 1.284 43.530 42.059 0.311 0.000 1.109 180 L HN 0.514 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 4.862 4.470 -0.001 0.000 0.271 181 S C 0.985 175.537 174.600 -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 1.703 124.428 122.820 -0.158 0.000 1.917 182 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 182 A C 2.153 179.628 177.584 -0.182 0.000 1.182 182 A CA 2.103 54.105 52.037 -0.059 0.000 0.633 182 A CB -1.031 18.031 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 2.025 183 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 183 K C 1.794 178.205 176.600 -0.315 0.000 1.049 183 K CA 1.700 57.440 56.287 -0.913 0.000 0.933 183 K CB -0.329 31.560 32.500 -1.019 0.000 0.714 183 K HN 0.669 nan 8.250 nan 0.000 0.438 184 N N -0.771 117.846 118.700 -0.139 0.000 2.244 184 N HA -0.179 4.561 4.740 -0.001 0.000 0.183 184 N C 1.660 177.207 175.510 0.061 0.000 1.016 184 N CA 0.840 53.881 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 1.472 121.747 120.300 -0.042 0.000 2.145 185 Y HA -0.133 4.416 4.550 -0.001 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 0.006 0.000 1.148 185 Y CB -0.600 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 -0.237 108.668 108.800 0.174 0.000 2.432 186 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 186 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 186 G C 1.758 176.703 174.900 0.075 0.000 1.135 186 G CA 0.765 45.933 45.100 0.112 0.000 0.767 186 G HN 0.373 nan 8.290 nan 0.000 0.550 187 R N 0.550 121.078 120.500 0.046 0.000 2.073 187 R HA -0.007 4.333 4.340 -0.001 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 0.088 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 0.373 123.191 122.820 -0.002 0.000 1.908 188 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 188 A C 2.290 179.836 177.584 -0.064 0.000 1.181 188 A CA 1.653 53.658 52.037 -0.052 0.000 0.627 188 A CB -0.611 18.317 19.000 -0.119 0.000 0.818 188 A HN 0.240 nan 8.150 nan 0.000 0.445 189 V N -1.167 118.709 119.914 -0.064 0.000 2.255 189 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 189 V C 2.402 178.513 176.094 0.029 0.000 1.051 189 V CA 2.272 64.559 62.300 -0.022 0.000 1.018 189 V CB -1.040 30.764 31.823 -0.033 0.000 0.641 189 V HN 0.759 nan 8.190 nan 0.000 0.445 190 Y N 1.392 121.678 120.300 -0.024 0.000 2.165 190 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 190 Y C 2.533 178.426 175.900 -0.012 0.000 1.155 190 Y CA 1.924 60.018 58.100 -0.010 0.000 1.164 190 Y CB -0.329 38.135 38.460 0.006 0.000 0.978 190 Y HN 0.282 nan 8.280 nan 0.000 0.513 191 E N -0.473 119.503 120.200 -0.374 0.000 2.110 191 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 191 E C 2.485 178.919 176.600 -0.276 0.000 0.988 191 E CA 1.323 57.474 56.400 -0.415 0.000 0.804 191 E CB -0.893 28.699 29.700 -0.180 0.000 0.745 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 C N 0.592 119.789 119.300 -0.172 0.000 2.462 192 C HA -0.052 4.408 4.460 -0.001 0.000 0.278 192 C C 2.867 177.779 174.990 -0.130 0.000 1.253 192 C CA 0.329 59.273 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 -0.159 4.181 4.340 -0.001 0.000 0.208 193 L C 2.867 179.669 176.870 -0.114 0.000 1.077 193 L CA 1.812 56.596 54.840 -0.092 0.000 0.747 193 L CB -0.791 41.248 42.059 -0.033 0.000 0.896 193 L HN 0.472 nan 8.230 nan 0.000 0.432 194 R N 0.665 121.051 120.500 -0.191 0.000 2.193 194 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 194 R C 1.912 178.133 176.300 -0.132 0.000 1.110 194 R CA 1.323 57.321 56.100 -0.169 0.000 0.988 194 R CB -0.747 29.358 30.300 -0.324 0.000 0.871 194 R HN 0.270 nan 8.270 nan 0.000 0.458 195 G N -0.583 108.129 108.800 -0.147 0.000 2.813 195 G HA2 0.225 4.184 3.960 -0.001 0.000 0.209 195 G HA3 0.225 4.184 3.960 -0.001 0.000 0.209 195 G C 0.926 175.768 174.900 -0.098 0.000 1.150 195 G CA 0.304 45.333 45.100 -0.119 0.000 0.785 195 G HN 0.603 nan 8.290 nan 0.000 0.535 196 G N -0.878 107.867 108.800 -0.092 0.000 2.260 196 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.179 196 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.179 196 G C 0.317 175.159 174.900 -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 1.225 122.386 121.223 -0.103 0.000 2.436 197 L HA 0.360 4.700 4.340 -0.001 0.000 0.265 197 L C 1.028 177.799 176.870 -0.165 0.000 1.168 197 L CA -0.531 54.246 54.840 -0.105 0.000 0.815 197 L CB 0.547 42.563 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 4.714 4.640 -0.001 0.000 0.208 198 D C -0.128 175.801 176.300 -0.618 0.000 0.960 198 D CA 1.367 55.042 54.000 -0.543 0.000 0.861 198 D CB 0.364 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 0.345 4.872 4.527 -0.001 0.000 0.317 199 F C 0.620 176.223 175.800 -0.329 0.000 1.066 199 F CA -1.042 56.824 58.000 -0.224 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 0.371 120.877 120.400 0.177 0.000 2.368 203 D HA 0.038 4.678 4.640 -0.001 0.000 0.240 203 D C 1.615 177.895 176.300 -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 2.062 122.107 120.200 -0.257 0.000 2.209 204 E HA -0.277 4.073 4.350 -0.001 0.000 0.196 204 E C 0.738 177.244 176.600 -0.157 0.000 0.993 204 E CA 1.311 57.476 56.400 -0.392 0.000 0.819 204 E CB -0.524 28.633 29.700 -0.905 0.000 0.745 204 E HN 0.582 nan 8.360 nan 0.000 0.477 205 N N 0.449 119.098 118.700 -0.085 0.000 2.409 205 N HA -0.002 4.737 4.740 -0.001 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 0.470 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 4.183 4.120 -0.001 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 0.204 32.094 31.823 0.112 0.000 1.069 206 V HN 0.260 nan 8.190 nan 0.000 0.484 207 N N 2.521 121.278 118.700 0.094 0.000 3.039 207 N HA 0.243 4.982 4.740 -0.001 0.000 0.188 207 N C -0.149 175.445 175.510 0.139 0.000 1.310 207 N CA -0.341 52.771 53.050 0.103 0.000 1.111 207 N CB 0.596 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 4.925 4.470 -0.001 0.000 0.283 208 S C -1.752 172.905 174.600 0.096 0.000 1.159 208 S CA -0.408 57.885 58.200 0.155 0.000 1.001 208 S CB 1.235 64.591 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 4.838 4.340 -0.001 0.000 0.291 209 Q C -2.044 173.999 176.000 0.072 0.000 1.068 209 Q CA -1.787 54.059 55.803 0.071 0.000 0.785 209 Q CB 1.518 30.302 28.738 0.077 0.000 1.481 209 Q HN 0.265 nan 8.270 nan 0.000 0.430 210 P HA -0.204 nan 4.420 nan 0.000 0.217 210 P C 0.447 177.837 177.300 0.150 0.000 1.158 210 P CA 1.381 64.540 63.100 0.099 0.000 0.887 210 P CB 0.110 31.871 31.700 0.102 0.000 0.792 211 F N -1.651 118.304 119.950 0.008 0.000 2.710 211 F HA 0.272 4.799 4.527 -0.001 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 0.103 39.110 39.000 0.013 0.000 1.111 211 F HN -0.180 nan 8.300 nan 0.000 0.580 212 M N 1.436 121.017 119.600 -0.033 0.000 2.210 212 M HA 0.293 4.773 4.480 -0.001 0.000 0.235 212 M C -1.125 175.146 176.300 -0.048 0.000 0.974 212 M CA -0.565 54.672 55.300 -0.105 0.000 1.043 212 M CB 0.459 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 3.084 123.534 120.500 -0.083 0.000 2.641 213 R HA 0.148 4.488 4.340 -0.001 0.000 0.269 213 R C 1.179 177.422 176.300 -0.094 0.000 1.074 213 R CA -0.083 55.969 56.100 -0.081 0.000 1.133 213 R CB 0.363 30.564 30.300 -0.165 0.000 1.029 213 R HN 0.906 nan 8.270 nan 0.000 0.488 214 W N 4.218 125.442 121.300 -0.127 0.000 2.335 214 W HA -0.203 4.456 4.660 -0.001 0.000 0.311 214 W C 1.228 177.574 176.519 -0.289 0.000 1.213 214 W CA 0.827 58.051 57.345 -0.202 0.000 1.274 214 W CB -0.552 28.708 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 4.180 4.340 -0.001 0.000 0.235 215 R C 1.941 178.006 176.300 -0.392 0.000 1.131 215 R CA 2.232 57.581 56.100 -1.253 0.000 0.960 215 R CB -0.422 28.897 30.300 -1.635 0.000 0.856 215 R HN 0.015 nan 8.270 nan 0.000 0.436 216 D N -0.251 119.967 120.400 -0.304 0.000 2.117 216 D HA -0.195 4.444 4.640 -0.001 0.000 0.197 216 D C 1.879 178.263 176.300 0.141 0.000 0.987 216 D CA 1.055 55.010 54.000 -0.075 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 -0.245 120.342 120.500 0.144 0.000 2.073 217 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 217 R C 2.267 178.791 176.300 0.374 0.000 1.134 217 R CA 1.022 57.260 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 1.118 121.170 119.950 0.170 0.000 2.095 218 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 218 F C 2.264 178.133 175.800 0.115 0.000 1.104 218 F CA 1.121 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 -1.488 119.928 121.223 0.322 0.000 2.017 219 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 219 L C 2.337 179.195 176.870 -0.021 0.000 1.073 219 L CA 1.502 56.398 54.840 0.092 0.000 0.745 219 L CB -0.467 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 -1.202 118.799 119.950 0.084 0.000 2.259 220 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 220 F C 2.574 178.386 175.800 0.019 0.000 1.088 220 F CA 0.993 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 -0.278 119.123 119.300 0.169 0.000 2.440 221 C HA -0.093 4.366 4.460 -0.001 0.000 0.278 221 C C 3.103 178.050 174.990 -0.071 0.000 1.295 221 C CA 0.985 59.981 59.018 -0.036 0.000 1.738 221 C CB -1.507 26.077 27.740 -0.260 0.000 1.987 221 C HN 0.501 nan 8.230 nan 0.000 0.492 222 A N 0.187 122.977 122.820 -0.049 0.000 1.877 222 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 222 A C 2.156 179.707 177.584 -0.054 0.000 1.186 222 A CA 1.848 53.800 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 0.694 nan 8.150 nan 0.000 0.443 223 E N -0.121 120.125 120.200 0.075 0.000 2.058 223 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 223 E C 2.189 178.838 176.600 0.081 0.000 0.997 223 E CA 1.122 57.596 56.400 0.123 0.000 0.801 223 E CB -0.253 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 1.262 124.124 122.820 0.070 0.000 1.877 224 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 224 A C 2.223 179.867 177.584 0.100 0.000 1.186 224 A CA 1.808 53.899 52.037 0.090 0.000 0.620 224 A CB -0.819 18.254 19.000 0.123 0.000 0.822 224 A HN 0.405 nan 8.150 nan 0.000 0.443 225 L N -3.032 118.180 121.223 -0.017 0.000 2.093 225 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 225 L C 2.232 179.069 176.870 -0.055 0.000 1.085 225 L CA 1.873 56.672 54.840 -0.069 0.000 0.755 225 L CB -1.275 40.681 42.059 -0.171 0.000 0.904 225 L HN 0.267 nan 8.230 nan 0.000 0.435 226 Y N 0.739 121.070 120.300 0.052 0.000 2.242 226 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 226 Y C 2.787 178.707 175.900 0.033 0.000 1.137 226 Y CA 1.488 59.608 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 0.120 120.618 120.400 0.163 0.000 2.057 227 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 227 K C 2.254 178.962 176.600 0.179 0.000 1.050 227 K CA 1.124 57.452 56.287 0.069 0.000 0.935 227 K CB -0.213 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 1.079 124.069 122.820 0.283 0.000 1.930 228 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 228 A C 2.073 179.742 177.584 0.142 0.000 1.175 228 A CA 1.550 53.753 52.037 0.276 0.000 0.627 228 A CB -0.550 18.571 19.000 0.202 0.000 0.815 228 A HN 0.558 nan 8.150 nan 0.000 0.443 229 Q N -0.557 119.317 119.800 0.124 0.000 2.079 229 Q HA -0.090 4.249 4.340 -0.001 0.000 0.200 229 Q C 2.159 178.215 176.000 0.093 0.000 0.974 229 Q CA 1.498 57.359 55.803 0.098 0.000 0.840 229 Q CB -0.328 28.489 28.738 0.132 0.000 0.898 229 Q HN 0.596 nan 8.270 nan 0.000 0.430 230 A N 0.684 123.569 122.820 0.109 0.000 1.930 230 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 230 A C 1.885 179.511 177.584 0.071 0.000 1.175 230 A CA 1.582 53.666 52.037 0.078 0.000 0.627 230 A CB -0.604 18.437 19.000 0.069 0.000 0.815 230 A HN 0.616 nan 8.150 nan 0.000 0.443 231 E N -0.331 119.926 120.200 0.095 0.000 2.047 231 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 231 E C 2.056 178.694 176.600 0.062 0.000 0.987 231 E CA 1.839 58.294 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 -3.689 110.898 114.554 0.054 0.000 3.035 232 T HA 0.215 4.565 4.350 -0.001 0.000 0.259 232 T C 1.595 176.308 174.700 0.022 0.000 1.078 232 T CA 0.800 62.917 62.100 0.028 0.000 1.132 232 T CB 0.374 69.248 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 3.738 3.960 -0.001 0.000 0.260 233 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 233 G C -0.197 174.712 174.900 0.015 0.000 0.977 233 G CA 0.198 45.312 45.100 0.024 0.000 0.641 233 G HN 0.667 nan 8.290 nan 0.000 0.533 234 E N -0.168 120.035 120.200 0.004 0.000 2.204 234 E HA 0.577 4.927 4.350 -0.001 0.000 0.276 234 E C 0.416 177.005 176.600 -0.019 0.000 0.974 234 E CA -0.964 55.426 56.400 -0.017 0.000 0.815 234 E CB 1.603 31.278 29.700 -0.041 0.000 1.119 234 E HN 0.332 nan 8.360 nan 0.000 0.393 235 I N 3.225 123.777 120.570 -0.030 0.000 2.648 235 I HA 0.000 4.170 4.170 -0.001 0.000 0.284 235 I C 0.424 176.500 176.117 -0.068 0.000 1.153 235 I CA 0.417 61.705 61.300 -0.021 0.000 1.426 235 I CB 0.116 38.107 38.000 -0.014 0.000 1.381 235 I HN 0.184 nan 8.210 nan 0.000 0.571 236 K N 4.394 124.776 120.400 -0.031 0.000 2.340 236 K HA 0.797 5.117 4.320 -0.001 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 34.719 32.500 -0.027 0.000 1.226 236 K HN 0.778 nan 8.250 nan 0.000 0.437 237 G N 0.103 108.983 108.800 0.132 0.000 2.690 237 G HA2 0.380 4.340 3.960 -0.001 0.000 0.293 237 G HA3 0.380 4.340 3.960 -0.001 0.000 0.293 237 G C -1.878 173.171 174.900 0.249 0.000 1.399 237 G CA -0.286 44.981 45.100 0.280 0.000 0.890 237 G HN 0.542 nan 8.290 nan 0.000 0.485 238 H N 0.748 119.851 119.070 0.054 0.000 2.744 238 H HA 0.323 4.879 4.556 -0.001 0.000 0.339 238 H C -1.018 174.307 175.328 -0.004 0.000 1.004 238 H CA -0.551 55.464 56.048 -0.054 0.000 1.257 238 H CB 1.338 31.066 29.762 -0.056 0.000 1.552 238 H HN 0.356 nan 8.280 nan 0.000 0.522 239 Y N 5.680 125.680 120.300 -0.500 0.000 2.674 239 Y HA 0.084 4.633 4.550 -0.001 0.000 0.354 239 Y C 0.621 176.397 175.900 -0.207 0.000 1.089 239 Y CA -0.564 57.334 58.100 -0.337 0.000 1.444 239 Y CB -0.537 37.692 38.460 -0.386 0.000 1.187 239 Y HN 0.359 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 4.492 4.340 -0.001 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 -0.786 0.000 1.184 240 L HN 0.608 nan 8.230 nan 0.000 0.444 241 N N 2.300 121.106 118.700 0.176 0.000 2.438 241 N HA 0.145 4.885 4.740 -0.001 0.000 0.267 241 N C 0.638 176.329 175.510 0.302 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 4.417 4.320 -0.001 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 0.115 19.156 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 4.808 4.350 -0.001 0.000 0.301 243 T C 0.275 174.995 174.700 0.033 0.000 1.019 243 T CA 0.924 63.124 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 0.715 nan 8.240 nan 0.000 0.540 244 A N 2.324 125.151 122.820 0.012 0.000 2.567 244 A HA 0.820 5.139 4.320 -0.001 0.000 0.289 244 A C 1.314 178.882 177.584 -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 -0.873 107.905 108.800 -0.036 0.000 2.464 245 G HA2 0.346 4.306 3.960 -0.001 0.000 0.217 245 G HA3 0.346 4.306 3.960 -0.001 0.000 0.217 245 G C 0.692 175.578 174.900 -0.022 0.000 1.138 245 G CA 1.808 46.894 45.100 -0.022 0.000 0.793 245 G HN 1.580 nan 8.290 nan 0.000 0.539 246 T N -4.257 110.275 114.554 -0.037 0.000 2.901 246 T HA 0.304 4.654 4.350 -0.001 0.000 0.293 246 T C 0.936 175.603 174.700 -0.055 0.000 1.084 246 T CA -0.200 61.878 62.100 -0.036 0.000 1.008 246 T CB 1.391 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 0.567 119.837 119.300 -0.050 0.000 2.425 247 C HA -0.010 4.450 4.460 -0.001 0.000 0.277 247 C C 2.643 177.577 174.990 -0.094 0.000 1.280 247 C CA 0.901 59.877 59.018 -0.070 0.000 1.744 247 C CB -1.369 26.341 27.740 -0.050 0.000 1.989 247 C HN 1.015 nan 8.230 nan 0.000 0.491 248 E N 1.342 121.497 120.200 -0.075 0.000 2.051 248 E HA -0.161 4.188 4.350 -0.001 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 4.497 4.640 -0.001 0.000 0.200 249 D C 1.859 177.988 176.300 -0.285 0.000 0.978 249 D CA 0.797 54.684 54.000 -0.188 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 -0.250 119.216 119.600 -0.223 0.000 2.086 250 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 250 M C 1.746 177.881 176.300 -0.275 0.000 1.067 250 M CA 1.256 56.413 55.300 -0.237 0.000 1.116 250 M CB 0.040 32.527 32.600 -0.188 0.000 1.348 250 M HN -0.103 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 -0.177 4.302 4.480 -0.001 0.000 0.262 251 M C 1.961 178.097 176.300 -0.274 0.000 1.065 251 M CA 1.743 56.856 55.300 -0.312 0.000 1.114 251 M CB -1.241 31.211 32.600 -0.247 0.000 1.361 251 M HN 0.277 nan 8.290 nan 0.000 0.408 252 K N -0.212 120.054 120.400 -0.224 0.000 2.063 252 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 252 K C 2.139 178.605 176.600 -0.224 0.000 1.048 252 K CA 1.376 57.569 56.287 -0.156 0.000 0.928 252 K CB -0.048 32.370 32.500 -0.138 0.000 0.713 252 K HN 0.324 nan 8.250 nan 0.000 0.442 253 R N -0.111 120.076 120.500 -0.522 0.000 2.075 253 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 253 R C 2.385 178.731 176.300 0.077 0.000 1.126 253 R CA 1.163 56.918 56.100 -0.575 0.000 0.963 253 R CB -0.319 29.511 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 4.211 4.320 -0.001 0.000 0.217 254 A C 2.366 180.022 177.584 0.120 0.000 1.181 254 A CA 1.302 53.347 52.037 0.015 0.000 0.623 254 A CB -0.555 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 -1.272 118.659 119.914 0.028 0.000 2.407 255 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 255 V C 2.262 178.559 176.094 0.338 0.000 1.055 255 V CA 2.114 64.529 62.300 0.192 0.000 1.049 255 V CB -0.836 31.056 31.823 0.115 0.000 0.662 255 V HN 0.627 nan 8.190 nan 0.000 0.455 256 F N 1.352 121.451 119.950 0.249 0.000 2.186 256 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 256 F C 2.246 178.256 175.800 0.350 0.000 1.090 256 F CA 0.931 59.126 58.000 0.324 0.000 1.307 256 F CB -0.729 38.553 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 4.123 4.320 -0.001 0.000 0.217 257 A C 2.476 180.105 177.584 0.074 0.000 1.181 257 A CA 1.493 53.608 52.037 0.129 0.000 0.623 257 A CB -0.751 18.343 19.000 0.157 0.000 0.818 257 A HN 0.291 nan 8.150 nan 0.000 0.443 258 R N -0.073 120.525 120.500 0.163 0.000 2.083 258 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 258 R C 2.144 178.499 176.300 0.092 0.000 1.137 258 R CA 1.966 58.156 56.100 0.149 0.000 0.951 258 R CB -0.599 29.845 30.300 0.240 0.000 0.851 258 R HN 0.788 nan 8.270 nan 0.000 0.434 259 E N 0.292 120.549 120.200 0.095 0.000 2.085 259 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 259 E C 2.021 178.608 176.600 -0.021 0.000 0.994 259 E CA 1.129 57.569 56.400 0.067 0.000 0.801 259 E CB -0.085 29.714 29.700 0.166 0.000 0.743 259 E HN 0.324 nan 8.360 nan 0.000 0.453 260 L N -0.531 120.608 121.223 -0.141 0.000 2.465 260 L HA 0.026 4.365 4.340 -0.001 0.000 0.224 260 L C 1.630 178.544 176.870 0.073 0.000 1.145 260 L CA 0.587 55.371 54.840 -0.094 0.000 0.834 260 L CB -0.186 41.745 42.059 -0.214 0.000 0.944 260 L HN 0.435 nan 8.230 nan 0.000 0.451 261 G N 0.394 109.233 108.800 0.064 0.000 2.153 261 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 261 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 261 G C 0.414 175.400 174.900 0.143 0.000 0.994 261 G CA 0.285 45.447 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 4.813 4.120 -0.001 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 32.953 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 0.605 63.722 63.100 0.028 0.000 0.794 263 P CB 0.654 32.392 31.700 0.064 0.000 0.937 264 I N 0.076 120.653 120.570 0.011 0.000 2.775 264 I HA 0.304 4.474 4.170 -0.001 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 40.482 38.000 -0.073 0.000 1.282 264 I HN -0.302 nan 8.210 nan 0.000 0.426 265 V N 4.102 123.998 119.914 -0.031 0.000 3.166 265 V HA 0.728 4.847 4.120 -0.001 0.000 0.317 265 V C -0.657 175.437 176.094 -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 1.414 121.055 119.600 0.068 0.000 2.550 266 M HA 0.724 5.204 4.480 -0.001 0.000 0.292 266 M C -1.918 174.498 176.300 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 1.018 120.119 119.070 0.052 0.000 3.029 267 H HA 0.424 4.980 4.556 -0.001 0.000 0.358 267 H C -1.958 173.417 175.328 0.078 0.000 1.129 267 H CA -0.560 55.515 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 4.924 125.099 120.400 -0.376 0.000 2.468 268 D HA 0.007 4.647 4.640 -0.001 0.000 0.218 268 D C 0.840 176.820 176.300 -0.533 0.000 1.155 268 D CA -0.190 53.655 54.000 -0.258 0.000 0.924 268 D CB -0.076 40.621 40.800 -0.171 0.000 1.029 268 D HN 0.613 nan 8.370 nan 0.000 0.515 269 Y N 1.446 121.427 120.300 -0.531 0.000 2.333 269 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 269 Y C 1.279 176.896 175.900 -0.472 0.000 1.144 269 Y CA 1.082 58.888 58.100 -0.491 0.000 1.228 269 Y CB -0.495 37.797 38.460 -0.279 0.000 0.985 269 Y HN 0.256 nan 8.280 nan 0.000 0.542 270 L N 0.311 121.105 121.223 -0.714 0.000 2.162 270 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 270 L C 2.617 179.281 176.870 -0.344 0.000 1.086 270 L CA 1.490 55.942 54.840 -0.646 0.000 0.778 270 L CB -0.829 40.894 42.059 -0.561 0.000 0.928 270 L HN 0.411 nan 8.230 nan 0.000 0.446 271 T N -3.341 111.059 114.554 -0.257 0.000 2.942 271 T HA 0.001 4.351 4.350 -0.001 0.000 0.265 271 T C 1.897 176.514 174.700 -0.139 0.000 1.062 271 T CA 0.798 62.801 62.100 -0.163 0.000 1.139 271 T CB -0.503 68.293 68.868 -0.121 0.000 0.883 271 T HN 0.315 nan 8.240 nan 0.000 0.468 272 G N 1.488 110.173 108.800 -0.191 0.000 2.394 272 G HA2 0.424 4.384 3.960 -0.001 0.000 0.214 272 G HA3 0.424 4.384 3.960 -0.001 0.000 0.214 272 G C 0.854 175.743 174.900 -0.018 0.000 1.176 272 G CA 0.259 45.329 45.100 -0.050 0.000 0.786 272 G HN 1.254 nan 8.290 nan 0.000 0.533 273 G N -2.051 106.679 108.800 -0.117 0.000 2.576 273 G HA2 0.007 3.966 3.960 -0.001 0.000 0.686 273 G HA3 0.007 3.966 3.960 -0.001 0.000 0.686 273 G C 0.087 174.946 174.900 -0.069 0.000 1.242 273 G CA -0.179 44.852 45.100 -0.115 0.000 0.819 273 G HN 0.082 nan 8.290 nan 0.000 0.655 274 F N 0.645 120.656 119.950 0.102 0.000 2.171 274 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 274 F C 3.093 178.935 175.800 0.070 0.000 1.090 274 F CA 2.285 60.350 58.000 0.107 0.000 1.293 274 F CB -0.486 38.559 39.000 0.074 0.000 1.013 274 F HN 0.548 nan 8.300 nan 0.000 0.486 275 T N -0.361 114.321 114.554 0.215 0.000 2.746 275 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 275 T C 2.285 177.020 174.700 0.058 0.000 1.039 275 T CA 1.382 63.553 62.100 0.117 0.000 1.142 275 T CB -0.577 68.345 68.868 0.090 0.000 0.866 275 T HN 0.282 nan 8.240 nan 0.000 0.444 276 A N 1.777 124.633 122.820 0.059 0.000 1.929 276 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 276 A C 2.252 179.804 177.584 -0.055 0.000 1.176 276 A CA 1.279 53.314 52.037 -0.003 0.000 0.628 276 A CB -0.678 18.338 19.000 0.026 0.000 0.816 276 A HN 0.512 nan 8.150 nan 0.000 0.444 277 N N -0.219 118.534 118.700 0.088 0.000 2.120 277 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 277 N C 1.536 177.048 175.510 0.003 0.000 1.024 277 N CA 2.015 55.124 53.050 0.097 0.000 0.852 277 N CB -0.120 38.537 38.487 0.283 0.000 1.003 277 N HN 0.423 nan 8.380 nan 0.000 0.424 278 T N -0.254 114.297 114.554 -0.005 0.000 2.777 278 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 278 T C 1.859 176.327 174.700 -0.386 0.000 1.040 278 T CA 1.474 63.463 62.100 -0.185 0.000 1.141 278 T CB -0.557 68.230 68.868 -0.135 0.000 0.868 278 T HN 0.284 nan 8.240 nan 0.000 0.444 279 T N 2.335 116.764 114.554 -0.207 0.000 2.652 279 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 279 T C 1.879 176.543 174.700 -0.059 0.000 1.039 279 T CA 0.985 63.006 62.100 -0.131 0.000 1.153 279 T CB -0.487 68.336 68.868 -0.076 0.000 0.863 279 T HN 0.109 nan 8.240 nan 0.000 0.428 280 L N 1.018 122.179 121.223 -0.104 0.000 2.083 280 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 280 L C 2.613 179.513 176.870 0.048 0.000 1.083 280 L CA 1.786 56.590 54.840 -0.061 0.000 0.752 280 L CB -0.980 40.941 42.059 -0.231 0.000 0.899 280 L HN 0.203 nan 8.230 nan 0.000 0.433 281 S N -1.547 114.154 115.700 0.002 0.000 2.368 281 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 281 S C 2.069 176.774 174.600 0.174 0.000 1.030 281 S CA 1.293 59.529 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 -0.743 118.353 119.070 0.044 0.000 2.389 282 H HA 0.020 4.576 4.556 -0.001 0.000 0.299 282 H C 1.756 177.106 175.328 0.036 0.000 1.081 282 H CA 1.488 57.552 56.048 0.027 0.000 1.345 282 H CB -1.017 28.766 29.762 0.035 0.000 1.393 282 H HN 0.634 nan 8.280 nan 0.000 0.520 283 Y N 0.579 120.945 120.300 0.110 0.000 2.181 283 Y HA -0.232 4.317 4.550 -0.000 0.000 0.288 283 Y C 2.489 178.423 175.900 0.055 0.000 1.146 283 Y CA 1.298 59.434 58.100 0.061 0.000 1.164 283 Y CB -0.610 37.868 38.460 0.030 0.000 0.982 283 Y HN 0.136 nan 8.280 nan 0.000 0.515 284 C N 0.297 119.675 119.300 0.130 0.000 2.429 284 C HA -0.158 4.301 4.460 -0.001 0.000 0.277 284 C C 2.756 177.757 174.990 0.019 0.000 1.262 284 C CA 1.495 60.563 59.018 0.084 0.000 1.733 284 C CB -1.242 26.580 27.740 0.136 0.000 2.010 284 C HN 0.589 nan 8.230 nan 0.000 0.483 285 R N 1.802 122.270 120.500 -0.053 0.000 2.073 285 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 285 R C 1.509 177.743 176.300 -0.110 0.000 1.134 285 R CA 2.019 58.025 56.100 -0.157 0.000 0.952 285 R CB -0.924 29.288 30.300 -0.148 0.000 0.850 285 R HN 0.414 nan 8.270 nan 0.000 0.433 286 D N -0.258 120.062 120.400 -0.134 0.000 2.310 286 D HA -0.054 4.586 4.640 -0.001 0.000 0.212 286 D C 0.421 176.607 176.300 -0.189 0.000 0.965 286 D CA 0.841 54.749 54.000 -0.154 0.000 0.879 286 D CB 0.004 40.706 40.800 -0.164 0.000 0.921 286 D HN 0.359 nan 8.370 nan 0.000 0.510 287 N N -0.785 117.770 118.700 -0.241 0.000 2.170 287 N HA 0.111 4.851 4.740 -0.001 0.000 0.222 287 N C 0.851 176.329 175.510 -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 1.638 110.470 108.800 0.053 0.000 2.198 288 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 288 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 288 G C -0.175 174.740 174.900 0.025 0.000 1.025 288 G CA 0.146 45.321 45.100 0.125 0.000 0.769 288 G HN 0.235 nan 8.290 nan 0.000 0.507 289 L N -0.077 121.219 121.223 0.121 0.000 2.307 289 L HA 0.588 4.927 4.340 -0.001 0.000 0.282 289 L C 1.089 177.998 176.870 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 43.458 42.059 0.100 0.000 1.197 289 L HN 0.057 nan 8.230 nan 0.000 0.431 290 L N 3.488 124.659 121.223 -0.087 0.000 2.436 290 L HA 0.294 4.634 4.340 -0.001 0.000 0.265 290 L C -0.478 176.331 176.870 -0.102 0.000 1.168 290 L CA -0.374 54.409 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 2.311 123.447 121.223 -0.144 0.000 2.372 291 L HA 0.352 4.691 4.340 -0.001 0.000 0.273 291 L C -0.684 176.007 176.870 -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 5.453 124.242 119.070 -0.469 0.000 2.562 292 H HA 0.584 5.139 4.556 -0.001 0.000 0.314 292 H C -0.879 174.318 175.328 -0.218 0.000 1.079 292 H CA -0.476 55.247 56.048 -0.541 0.000 1.349 292 H CB 0.764 29.942 29.762 -0.974 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 4.294 4.170 -0.001 0.000 0.292 293 I C 0.085 176.037 176.117 -0.276 0.000 0.989 293 I CA -0.445 60.662 61.300 -0.322 0.000 1.188 293 I CB 0.964 38.748 38.000 -0.360 0.000 1.342 293 I HN 0.716 nan 8.210 nan 0.000 0.457 294 H N 7.425 126.414 119.070 -0.135 0.000 2.458 294 H HA 0.321 4.877 4.556 -0.001 0.000 0.330 294 H C 0.351 175.669 175.328 -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 31.197 29.762 -0.115 0.000 1.456 294 H HN 0.584 nan 8.280 nan 0.000 0.488 295 R N 3.090 123.453 120.500 -0.228 0.000 2.568 295 R HA 0.406 4.745 4.340 -0.001 0.000 0.288 295 R C 0.139 176.511 176.300 0.120 0.000 1.077 295 R CA -0.408 55.727 56.100 0.058 0.000 1.102 295 R CB -0.090 30.176 30.300 -0.057 0.000 1.278 295 R HN 0.369 nan 8.270 nan 0.000 0.560 296 A N 1.607 124.595 122.820 0.280 0.000 2.603 296 A HA 0.030 4.349 4.320 -0.001 0.000 0.235 296 A C 0.964 178.581 177.584 0.054 0.000 1.035 296 A CA 0.980 53.136 52.037 0.200 0.000 0.755 296 A CB -0.191 18.872 19.000 0.106 0.000 0.954 296 A HN 0.872 nan 8.150 nan 0.000 0.511 297 M N 0.563 120.172 119.600 0.016 0.000 2.979 297 M HA -0.309 4.171 4.480 -0.001 0.000 0.202 297 M C 0.958 177.209 176.300 -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 -0.657 118.367 119.070 -0.078 0.000 2.352 298 H HA 0.179 4.735 4.556 -0.001 0.000 0.299 298 H C 1.754 177.049 175.328 -0.055 0.000 1.097 298 H CA 2.070 58.085 56.048 -0.055 0.000 1.311 298 H CB -0.651 29.091 29.762 -0.033 0.000 1.377 298 H HN 0.511 nan 8.280 nan 0.000 0.504 299 A N 1.093 123.398 122.820 -0.860 0.000 2.178 299 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 299 A C 2.420 179.865 177.584 -0.231 0.000 1.157 299 A CA 1.173 52.890 52.037 -0.533 0.000 0.689 299 A CB -0.723 17.948 19.000 -0.549 0.000 0.787 299 A HN 0.383 nan 8.150 nan 0.000 0.465 300 V N -0.540 119.265 119.914 -0.182 0.000 2.667 300 V HA -0.167 3.952 4.120 -0.001 0.000 0.252 300 V C 2.131 178.182 176.094 -0.071 0.000 1.065 300 V CA 1.884 64.121 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 0.446 120.971 120.570 -0.074 0.000 3.039 301 I HA 0.017 4.186 4.170 -0.001 0.000 0.270 301 I C 1.790 177.894 176.117 -0.022 0.000 1.150 301 I CA 0.891 62.161 61.300 -0.051 0.000 1.448 301 I CB -0.092 37.864 38.000 -0.073 0.000 1.197 301 I HN 0.410 nan 8.210 nan 0.000 0.450 302 D N 0.308 120.698 120.400 -0.017 0.000 2.349 302 D HA -0.067 4.572 4.640 -0.001 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 4.347 4.340 -0.001 0.000 0.226 303 R C 0.254 176.572 176.300 0.029 0.000 1.125 303 R CA 0.688 56.780 56.100 -0.015 0.000 0.966 303 R CB 0.114 30.386 30.300 -0.047 0.000 0.861 303 R HN 0.113 nan 8.270 nan 0.000 0.433 304 Q N 1.066 120.893 119.800 0.044 0.000 2.304 304 Q HA -0.023 4.316 4.340 -0.001 0.000 0.260 304 Q C 0.199 176.260 176.000 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 2.739 123.200 120.400 0.100 0.000 2.283 305 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 305 K C 1.135 177.804 176.600 0.116 0.000 1.048 305 K CA 1.327 57.684 56.287 0.116 0.000 0.948 305 K CB 0.342 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 -0.854 117.918 118.700 0.120 0.000 2.392 306 N HA -0.092 4.648 4.740 -0.001 0.000 0.177 306 N C -0.416 175.213 175.510 0.199 0.000 1.066 306 N CA 0.456 53.584 53.050 0.131 0.000 0.895 306 N CB 0.103 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 -1.448 117.688 119.070 0.110 0.000 2.954 307 H HA 0.566 5.122 4.556 -0.001 0.000 0.361 307 H C 0.111 175.530 175.328 0.151 0.000 1.122 307 H CA 0.368 56.511 56.048 0.159 0.000 1.217 307 H CB 1.557 31.397 29.762 0.131 0.000 1.776 307 H HN 0.318 nan 8.280 nan 0.000 0.533 308 G N 2.343 111.177 108.800 0.057 0.000 2.295 308 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.195 308 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.195 308 G C -1.450 173.450 174.900 -0.001 0.000 1.269 308 G CA -0.360 44.755 45.100 0.025 0.000 1.170 308 G HN 0.631 nan 8.290 nan 0.000 0.511 309 M N 0.803 120.380 119.600 -0.039 0.000 2.326 309 M HA 0.375 4.854 4.480 -0.001 0.000 0.292 309 M C -0.315 176.007 176.300 0.037 0.000 1.081 309 M CA -0.819 54.461 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 1.978 121.054 119.070 0.011 0.000 2.790 310 H HA 0.054 4.609 4.556 -0.001 0.000 0.358 310 H C 0.178 175.547 175.328 0.068 0.000 1.103 310 H CA 0.752 56.843 56.048 0.072 0.000 1.426 310 H CB 0.858 30.667 29.762 0.078 0.000 1.424 310 H HN 0.780 nan 8.280 nan 0.000 0.599 311 F N 5.106 124.818 119.950 -0.397 0.000 2.192 311 F HA -0.230 4.297 4.527 -0.001 0.000 0.301 311 F C 2.595 178.326 175.800 -0.114 0.000 1.079 311 F CA 1.792 59.642 58.000 -0.250 0.000 1.303 311 F CB -0.114 38.626 39.000 -0.433 0.000 1.024 311 F HN 0.687 nan 8.300 nan 0.000 0.494 312 R N -0.416 120.123 120.500 0.064 0.000 2.159 312 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 312 R C 1.770 178.019 176.300 -0.085 0.000 1.131 312 R CA 1.852 57.929 56.100 -0.038 0.000 0.982 312 R CB -1.383 29.079 30.300 0.269 0.000 0.868 312 R HN 0.304 nan 8.270 nan 0.000 0.453 313 V N 1.810 121.714 119.914 -0.017 0.000 2.379 313 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 313 V C 2.409 178.530 176.094 0.045 0.000 1.044 313 V CA 1.417 63.734 62.300 0.028 0.000 1.036 313 V CB -0.334 31.506 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 4.252 4.340 -0.001 0.000 0.212 314 L C 2.628 179.442 176.870 -0.093 0.000 1.105 314 L CA 1.276 56.152 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 0.161 122.648 122.820 -0.555 0.000 1.897 315 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 315 A C 2.351 179.840 177.584 -0.158 0.000 1.181 315 A CA 1.141 52.891 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 -0.155 120.220 120.400 -0.041 0.000 2.057 316 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 316 K C 2.315 178.924 176.600 0.015 0.000 1.049 316 K CA 1.119 57.481 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 1.907 124.699 122.820 -0.047 0.000 1.908 317 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 317 A C 2.054 179.580 177.584 -0.097 0.000 1.181 317 A CA 1.159 53.055 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 4.217 4.340 -0.001 0.000 0.207 318 L C 2.483 179.271 176.870 -0.137 0.000 1.078 318 L CA 2.284 57.097 54.840 -0.044 0.000 0.749 318 L CB -0.815 41.027 42.059 -0.362 0.000 0.901 318 L HN 0.541 nan 8.230 nan 0.000 0.433 319 R N -0.408 119.988 120.500 -0.174 0.000 2.120 319 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 319 R C 2.368 178.560 176.300 -0.181 0.000 1.123 319 R CA 1.313 57.268 56.100 -0.242 0.000 0.975 319 R CB -0.061 29.964 30.300 -0.459 0.000 0.866 319 R HN 0.409 nan 8.270 nan 0.000 0.446 320 L N -0.767 120.336 121.223 -0.201 0.000 2.023 320 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 320 L C 2.624 179.391 176.870 -0.172 0.000 1.073 320 L CA 1.365 55.981 54.840 -0.373 0.000 0.745 320 L CB -0.628 40.824 42.059 -1.013 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 4.466 4.470 -0.001 0.000 0.224 321 S C 0.852 175.497 174.600 0.074 0.000 1.035 321 S CA 1.143 59.392 58.200 0.081 0.000 1.018 321 S CB -0.308 63.010 63.200 0.197 0.000 0.876 321 S HN 0.625 nan 8.310 nan 0.000 0.448 322 G N -1.637 107.167 108.800 0.006 0.000 3.101 322 G HA2 0.435 4.394 3.960 -0.001 0.000 0.672 322 G HA3 0.435 4.394 3.960 -0.001 0.000 0.672 322 G C -0.327 174.538 174.900 -0.059 0.000 1.331 322 G CA -0.454 44.637 45.100 -0.016 0.000 0.925 322 G HN 1.107 nan 8.290 nan 0.000 0.596 323 G N 0.394 109.136 108.800 -0.096 0.000 2.655 323 G HA2 0.605 4.564 3.960 -0.001 0.000 0.296 323 G HA3 0.605 4.564 3.960 -0.001 0.000 0.296 323 G C -0.228 174.603 174.900 -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 -0.486 119.842 120.400 -0.120 0.000 2.338 324 D HA 0.117 4.757 4.640 -0.001 0.000 0.208 324 D C 0.364 176.705 176.300 0.068 0.000 0.997 324 D CA 0.972 54.937 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 -0.196 0.000 2.821 325 H HA 0.635 5.190 4.556 -0.001 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 1.340 121.821 120.570 -0.149 0.000 2.680 326 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 326 I C -1.066 174.982 176.117 -0.114 0.000 1.244 326 I CA -0.636 60.562 61.300 -0.169 0.000 1.042 326 I CB 1.686 39.612 38.000 -0.123 0.000 1.277 326 I HN 0.705 nan 8.210 nan 0.000 0.423 327 H N 4.420 123.344 119.070 -0.243 0.000 3.004 327 H HA 0.172 4.728 4.556 -0.001 0.000 0.316 327 H C 0.812 176.012 175.328 -0.213 0.000 1.014 327 H CA 0.908 56.807 56.048 -0.247 0.000 1.454 327 H CB 0.823 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 1.759 117.430 115.700 -0.047 0.000 2.730 328 S HA 0.382 4.852 4.470 -0.001 0.000 0.244 328 S C 0.935 175.593 174.600 0.096 0.000 1.022 328 S CA -0.080 58.189 58.200 0.115 0.000 1.014 328 S CB 0.062 63.549 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 -0.055 3.904 3.960 -0.001 0.000 0.463 329 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.463 329 G C -0.282 174.644 174.900 0.043 0.000 1.394 329 G CA -0.446 44.643 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 4.984 4.350 -0.001 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 0.049 0.000 1.051 330 T CB 2.035 70.852 68.868 -0.086 0.000 1.028 330 T HN 1.209 nan 8.240 nan 0.000 0.485 331 V N 1.392 121.385 119.914 0.133 0.000 3.506 331 V HA 0.092 4.212 4.120 -0.001 0.000 0.263 331 V C 1.284 177.381 176.094 0.005 0.000 1.203 331 V CA 0.051 62.365 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 0.362 4.481 4.120 -0.001 0.000 0.307 332 V C 1.628 177.710 176.094 -0.020 0.000 1.095 332 V CA 1.402 63.684 62.300 -0.031 0.000 1.160 332 V CB 0.545 32.262 31.823 -0.176 0.000 1.003 332 V HN 0.667 nan 8.190 nan 0.000 0.489 333 G N 2.637 111.443 108.800 0.011 0.000 2.168 333 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 333 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 333 G C 0.037 174.949 174.900 0.020 0.000 0.997 333 G CA 0.828 45.941 45.100 0.021 0.000 0.708 333 G HN 0.985 nan 8.290 nan 0.000 0.520 334 K N -0.940 119.471 120.400 0.017 0.000 2.508 334 K HA 0.806 5.125 4.320 -0.001 0.000 0.260 334 K C -0.125 176.483 176.600 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 0.022 0.000 1.365 334 K HN -0.047 nan 8.250 nan 0.000 0.437 335 L N 1.341 122.573 121.223 0.015 0.000 2.475 335 L HA 0.242 4.582 4.340 -0.001 0.000 0.253 335 L C 1.164 178.035 176.870 0.002 0.000 1.198 335 L CA 0.126 54.972 54.840 0.009 0.000 0.814 335 L CB 0.308 42.374 42.059 0.012 0.000 1.134 335 L HN 0.909 nan 8.230 nan 0.000 0.478 336 E N -0.432 119.766 120.200 -0.004 0.000 2.435 336 E HA 0.184 4.534 4.350 -0.001 0.000 0.256 336 E C 0.894 177.490 176.600 -0.007 0.000 1.245 336 E CA 0.768 57.160 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 1.828 110.619 108.800 -0.014 0.000 4.526 337 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.217 337 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.217 337 G C 1.082 175.988 174.900 0.011 0.000 1.428 337 G CA 0.412 45.511 45.100 -0.002 0.000 0.928 337 G HN 0.596 nan 8.290 nan 0.000 0.639 338 E N 0.756 120.970 120.200 0.023 0.000 2.150 338 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 338 E C 2.442 179.043 176.600 0.002 0.000 0.985 338 E CA 1.202 57.629 56.400 0.045 0.000 0.814 338 E CB -0.252 29.480 29.700 0.054 0.000 0.752 338 E HN 0.617 nan 8.360 nan 0.000 0.466 339 R N 0.885 121.367 120.500 -0.030 0.000 2.075 339 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 339 R C 1.242 177.471 176.300 -0.118 0.000 1.126 339 R CA 1.506 57.556 56.100 -0.082 0.000 0.963 339 R CB 0.007 30.264 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 -0.116 4.523 4.640 -0.001 0.000 0.200 340 D C 2.000 178.245 176.300 -0.092 0.000 0.978 340 D CA 1.009 54.957 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 0.330 nan 8.370 nan 0.000 0.470 341 I N 0.875 121.416 120.570 -0.047 0.000 2.252 341 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 341 I C 2.240 178.271 176.117 -0.143 0.000 1.102 341 I CA 1.023 62.326 61.300 0.005 0.000 1.385 341 I CB -0.263 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 1.381 115.755 114.554 -0.300 0.000 2.708 342 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 342 T C 1.952 176.155 174.700 -0.829 0.000 1.037 342 T CA 1.221 62.815 62.100 -0.842 0.000 1.146 342 T CB -0.342 68.272 68.868 -0.422 0.000 0.865 342 T HN 0.234 nan 8.240 nan 0.000 0.435 343 L N 0.689 121.641 121.223 -0.452 0.000 2.127 343 L HA -0.048 4.292 4.340 -0.001 0.000 0.211 343 L C 2.918 179.651 176.870 -0.228 0.000 1.089 343 L CA 1.216 55.856 54.840 -0.334 0.000 0.757 343 L CB -0.899 41.014 42.059 -0.245 0.000 0.899 343 L HN 0.365 nan 8.230 nan 0.000 0.434 344 G N 0.822 109.506 108.800 -0.193 0.000 2.404 344 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.215 344 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.215 344 G C 1.293 176.224 174.900 0.052 0.000 1.174 344 G CA 0.837 45.904 45.100 -0.055 0.000 0.780 344 G HN 0.486 nan 8.290 nan 0.000 0.537 345 F N 0.573 120.589 119.950 0.110 0.000 2.558 345 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 345 F C 2.061 177.931 175.800 0.116 0.000 1.119 345 F CA -0.230 57.852 58.000 0.136 0.000 1.451 345 F CB -0.760 38.363 39.000 0.205 0.000 1.091 345 F HN -0.017 nan 8.300 nan 0.000 0.563 346 V N 1.266 121.227 119.914 0.078 0.000 2.358 346 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 346 V C 2.078 178.231 176.094 0.098 0.000 1.047 346 V CA 2.275 64.649 62.300 0.124 0.000 1.035 346 V CB -0.622 31.193 31.823 -0.013 0.000 0.658 346 V HN 0.221 nan 8.190 nan 0.000 0.452 347 D N 0.069 120.504 120.400 0.059 0.000 2.144 347 D HA -0.111 4.529 4.640 -0.001 0.000 0.199 347 D C 2.083 178.446 176.300 0.104 0.000 0.984 347 D CA 1.106 55.145 54.000 0.065 0.000 0.834 347 D CB -0.233 40.598 40.800 0.051 0.000 0.955 347 D HN 0.332 nan 8.370 nan 0.000 0.465 348 L N 0.031 121.351 121.223 0.162 0.000 2.191 348 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 348 L C 2.305 179.218 176.870 0.072 0.000 1.103 348 L CA 0.490 55.473 54.840 0.238 0.000 0.769 348 L CB -0.142 42.094 42.059 0.295 0.000 0.908 348 L HN 0.059 nan 8.230 nan 0.000 0.438 349 L N -1.150 120.086 121.223 0.021 0.000 2.202 349 L HA -0.034 4.306 4.340 -0.001 0.000 0.205 349 L C 2.647 179.399 176.870 -0.195 0.000 1.083 349 L CA 0.759 55.527 54.840 -0.120 0.000 0.790 349 L CB -0.147 41.924 42.059 0.020 0.000 0.942 349 L HN 0.165 nan 8.230 nan 0.000 0.452 350 R N -0.841 119.606 120.500 -0.088 0.000 2.146 350 R HA 0.080 4.420 4.340 -0.001 0.000 0.206 350 R C 0.018 176.274 176.300 -0.074 0.000 1.049 350 R CA 0.119 56.175 56.100 -0.074 0.000 1.029 350 R CB 0.090 30.390 30.300 0.000 0.000 0.949 350 R HN 0.226 nan 8.270 nan 0.000 0.471 351 D N 0.466 120.851 120.400 -0.025 0.000 2.383 351 D HA -0.004 4.636 4.640 -0.001 0.000 0.248 351 D C 0.276 176.636 176.300 0.101 0.000 1.170 351 D CA -0.012 54.020 54.000 0.053 0.000 0.977 351 D CB 0.928 41.795 40.800 0.112 0.000 1.120 351 D HN -0.088 nan 8.370 nan 0.000 0.481 352 D N -1.573 118.946 120.400 0.198 0.000 2.327 352 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 352 D C -0.758 175.830 176.300 0.480 0.000 0.989 352 D CA 0.330 54.517 54.000 0.313 0.000 0.873 352 D CB 0.268 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 -0.507 119.937 120.300 0.240 0.000 2.442 353 Y HA 0.419 4.968 4.550 -0.001 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 1.804 40.328 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 -0.378 0.000 2.890 354 T HA 0.227 4.576 4.350 -0.001 0.000 0.295 354 T C -1.042 173.389 174.700 -0.449 0.000 0.993 354 T CA -0.668 61.287 62.100 -0.241 0.000 0.979 354 T CB 1.287 70.153 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 4.559 4.350 -0.001 0.000 0.264 355 E C 0.263 176.812 176.600 -0.086 0.000 1.050 355 E CA -0.577 55.714 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 2.682 123.050 120.400 -0.053 0.000 2.524 356 K HA -0.084 4.236 4.320 -0.001 0.000 0.279 356 K C -0.983 175.582 176.600 -0.058 0.000 0.993 356 K CA 0.636 56.899 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 3.774 124.120 120.400 -0.089 0.000 2.351 357 D HA 0.140 4.780 4.640 -0.001 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 0.549 41.313 40.800 -0.059 0.000 1.432 357 D HN 0.499 nan 8.370 nan 0.000 0.544 358 R N 0.753 121.131 120.500 -0.203 0.000 2.200 358 R HA -0.079 4.260 4.340 -0.001 0.000 0.234 358 R C 1.806 177.992 176.300 -0.191 0.000 1.127 358 R CA 1.179 57.102 56.100 -0.294 0.000 0.989 358 R CB -0.561 29.567 30.300 -0.286 0.000 0.869 358 R HN 0.500 nan 8.270 nan 0.000 0.459 359 S N 0.224 115.852 115.700 -0.120 0.000 2.474 359 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 359 S C 1.534 176.090 174.600 -0.072 0.000 0.997 359 S CA 0.596 58.748 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 0.184 120.635 120.500 -0.082 0.000 2.509 360 R HA 0.323 4.663 4.340 -0.001 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 0.405 30.674 30.300 -0.052 0.000 1.237 360 R HN 0.516 nan 8.270 nan 0.000 0.546 361 G N 1.837 110.579 108.800 -0.097 0.000 2.143 361 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 361 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 361 G C 0.122 175.017 174.900 -0.008 0.000 0.991 361 G CA -0.105 44.954 45.100 -0.070 0.000 0.689 361 G HN 0.282 nan 8.290 nan 0.000 0.522 362 I N 0.870 121.389 120.570 -0.084 0.000 2.287 362 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 362 I C 1.239 177.284 176.117 -0.121 0.000 1.069 362 I CA -0.926 60.374 61.300 0.000 0.000 1.237 362 I CB 0.433 38.435 38.000 0.003 0.000 1.418 362 I HN 0.076 nan 8.210 nan 0.000 0.481 363 Y N 5.118 125.314 120.300 -0.173 0.000 2.457 363 Y HA 0.143 4.692 4.550 -0.001 0.000 0.292 363 Y C 0.261 175.798 175.900 -0.604 0.000 1.125 363 Y CA 0.519 58.377 58.100 -0.404 0.000 1.254 363 Y CB -0.064 38.017 38.460 -0.631 0.000 1.012 363 Y HN 0.297 nan 8.280 nan 0.000 0.555 364 F N -1.895 118.173 119.950 0.198 0.000 2.599 364 F HA 0.399 4.926 4.527 -0.001 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 40.091 39.000 0.107 0.000 1.282 364 F HN -0.505 nan 8.300 nan 0.000 0.460 365 T N 1.635 116.284 114.554 0.159 0.000 2.884 365 T HA 0.328 4.678 4.350 -0.001 0.000 0.298 365 T C -0.574 174.070 174.700 -0.094 0.000 0.998 365 T CA -0.109 61.960 62.100 -0.052 0.000 1.124 365 T CB 0.800 69.635 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 4.875 4.340 -0.001 0.000 0.270 366 Q C -1.228 174.564 176.000 -0.347 0.000 1.032 366 Q CA -0.392 55.237 55.803 -0.290 0.000 0.784 366 Q CB 1.515 30.111 28.738 -0.238 0.000 1.264 366 Q HN 0.591 nan 8.270 nan 0.000 0.448 367 S N 3.049 118.563 115.700 -0.309 0.000 2.537 367 S HA 0.484 4.953 4.470 -0.001 0.000 0.301 367 S C -0.757 173.664 174.600 -0.297 0.000 1.092 367 S CA -0.504 57.657 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 4.886 4.660 -0.001 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 29.393 29.460 0.031 0.000 1.100 368 W HN 0.590 nan 8.180 nan 0.000 0.557 369 V N -0.038 120.005 119.914 0.215 0.000 5.637 369 V HA -0.377 3.743 4.120 -0.001 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 -1.721 114.072 115.700 0.155 0.000 3.382 370 S HA -0.201 4.269 4.470 -0.001 0.000 0.293 370 S C 0.654 175.312 174.600 0.097 0.000 1.262 370 S CA 1.344 59.610 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 1.498 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 4.689 4.350 -0.001 0.000 0.301 371 T C -1.881 172.814 174.700 -0.008 0.000 1.001 371 T CA -0.594 61.560 62.100 0.089 0.000 1.147 371 T CB 0.466 69.440 68.868 0.176 0.000 0.931 371 T HN 0.064 nan 8.240 nan 0.000 0.541 372 P HA 0.191 nan 4.420 nan 0.000 0.267 372 P C 0.406 177.618 177.300 -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 32.058 31.700 -0.041 0.000 0.854 373 G N 0.783 109.508 108.800 -0.125 0.000 2.537 373 G HA2 0.467 4.426 3.960 -0.001 0.000 0.273 373 G HA3 0.467 4.426 3.960 -0.001 0.000 0.273 373 G C -0.908 173.917 174.900 -0.125 0.000 1.189 373 G CA -0.427 44.568 45.100 -0.174 0.000 0.881 373 G HN 0.362 nan 8.290 nan 0.000 0.535 374 V N 1.290 121.120 119.914 -0.140 0.000 2.513 374 V HA 0.268 4.387 4.120 -0.001 0.000 0.299 374 V C -0.199 175.872 176.094 -0.040 0.000 1.035 374 V CA -0.918 61.329 62.300 -0.087 0.000 0.889 374 V CB 1.572 33.318 31.823 -0.128 0.000 0.988 374 V HN 0.523 nan 8.190 nan 0.000 0.440 375 L N 8.505 129.723 121.223 -0.007 0.000 2.361 375 L HA 0.404 4.743 4.340 -0.001 0.000 0.278 375 L C -1.972 174.848 176.870 -0.083 0.000 1.113 375 L CA -1.596 53.219 54.840 -0.042 0.000 0.849 375 L CB 0.750 42.763 42.059 -0.076 0.000 1.155 375 L HN 0.456 nan 8.230 nan 0.000 0.452 376 P HA 0.159 nan 4.420 nan 0.000 0.278 376 P C -1.082 176.078 177.300 -0.233 0.000 1.238 376 P CA -0.324 62.747 63.100 -0.049 0.000 0.794 376 P CB 1.485 33.259 31.700 0.123 0.000 0.955 377 V N 2.660 122.392 119.914 -0.302 0.000 2.357 377 V HA 0.477 4.597 4.120 -0.001 0.000 0.284 377 V C 0.510 176.300 176.094 -0.506 0.000 1.018 377 V CA -0.799 61.229 62.300 -0.453 0.000 0.841 377 V CB 1.094 32.573 31.823 -0.573 0.000 0.991 377 V HN 0.696 nan 8.190 nan 0.000 0.437 378 A N 4.024 126.480 122.820 -0.606 0.000 2.276 378 A HA 0.793 5.113 4.320 -0.001 0.000 0.300 378 A C 0.119 177.441 177.584 -0.437 0.000 1.235 378 A CA -0.132 51.559 52.037 -0.576 0.000 0.867 378 A CB 0.894 19.387 19.000 -0.845 0.000 1.137 378 A HN 0.858 nan 8.150 nan 0.000 0.527 379 S N 1.499 117.025 115.700 -0.291 0.000 2.537 379 S HA 0.764 5.234 4.470 -0.001 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 1.444 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 1.460 110.172 108.800 -0.147 0.000 2.673 380 G HA2 0.448 4.407 3.960 -0.001 0.000 0.566 380 G HA3 0.448 4.407 3.960 -0.001 0.000 0.566 380 G C 0.874 175.703 174.900 -0.119 0.000 1.170 380 G CA 0.323 45.369 45.100 -0.091 0.000 1.242 380 G HN 2.126 nan 8.290 nan 0.000 0.568 381 G N 0.330 109.083 108.800 -0.079 0.000 2.203 381 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.263 381 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.263 381 G C 0.722 175.570 174.900 -0.086 0.000 1.012 381 G CA 1.115 46.187 45.100 -0.046 0.000 0.749 381 G HN 2.237 nan 8.290 nan 0.000 0.512 382 I N -1.823 118.645 120.570 -0.170 0.000 2.577 382 I HA 0.891 5.061 4.170 -0.001 0.000 0.300 382 I C 0.366 176.604 176.117 0.202 0.000 0.990 382 I CA -1.112 60.098 61.300 -0.150 0.000 1.283 382 I CB 1.258 39.059 38.000 -0.332 0.000 1.411 382 I HN 0.344 nan 8.210 nan 0.000 0.515 383 H N 1.281 120.628 119.070 0.463 0.000 2.942 383 H HA 0.416 4.972 4.556 -0.001 0.000 0.316 383 H C 0.708 176.062 175.328 0.043 0.000 1.323 383 H CA -0.464 55.590 56.048 0.010 0.000 1.144 383 H CB 0.590 29.983 29.762 -0.615 0.000 1.866 383 H HN 0.349 nan 8.280 nan 0.000 0.545 384 V N -2.879 117.023 119.914 -0.020 0.000 2.428 384 V HA -0.306 3.814 4.120 -0.001 0.000 0.255 384 V C 1.237 177.261 176.094 -0.116 0.000 1.080 384 V CA 2.043 64.239 62.300 -0.174 0.000 1.083 384 V CB -1.278 30.359 31.823 -0.309 0.000 0.665 384 V HN 0.795 nan 8.190 nan 0.000 0.461 385 W N -0.449 120.893 121.300 0.070 0.000 2.595 385 W HA 0.087 4.747 4.660 -0.000 0.000 0.257 385 W C 2.533 178.930 176.519 -0.204 0.000 1.267 385 W CA 0.826 58.128 57.345 -0.072 0.000 1.300 385 W CB -0.328 29.121 29.460 -0.018 0.000 1.120 385 W HN 0.372 nan 8.180 nan 0.000 0.618 386 H N -0.794 118.345 119.070 0.116 0.000 2.548 386 H HA 0.057 4.612 4.556 -0.001 0.000 0.265 386 H C 1.820 177.212 175.328 0.108 0.000 0.969 386 H CA 0.684 56.775 56.048 0.071 0.000 1.155 386 H CB -0.148 29.604 29.762 -0.017 0.000 1.394 386 H HN 0.175 nan 8.280 nan 0.000 0.570 387 M N 1.622 121.340 119.600 0.196 0.000 2.082 387 M HA -0.078 4.402 4.480 -0.001 0.000 0.258 387 M C -0.890 175.491 176.300 0.136 0.000 1.069 387 M CA 1.680 57.072 55.300 0.153 0.000 1.102 387 M CB -0.834 31.797 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 65.257 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 -0.456 122.443 122.820 0.132 0.000 1.858 389 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 389 A C 2.230 179.896 177.584 0.137 0.000 1.190 389 A CA 1.560 53.670 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 0.096 nan 8.150 nan 0.000 0.443 390 L N -0.698 120.638 121.223 0.188 0.000 2.046 390 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 390 L C 2.802 179.830 176.870 0.264 0.000 1.077 390 L CA 1.814 56.815 54.840 0.269 0.000 0.747 390 L CB -0.954 41.230 42.059 0.208 0.000 0.896 390 L HN 0.360 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 4.136 4.350 -0.001 0.000 0.267 391 T C 1.759 176.525 174.700 0.110 0.000 1.039 391 T CA 1.540 63.721 62.100 0.135 0.000 1.142 391 T CB -0.108 68.820 68.868 0.101 0.000 0.866 391 T HN 0.248 nan 8.240 nan 0.000 0.444 392 E N 1.132 121.384 120.200 0.086 0.000 2.028 392 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 392 E C 2.008 178.611 176.600 0.004 0.000 0.988 392 E CA 1.080 57.507 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 0.526 nan 8.360 nan 0.000 0.447 393 I N -0.609 119.947 120.570 -0.023 0.000 2.163 393 I HA -0.203 3.966 4.170 -0.001 0.000 0.240 393 I C 1.757 177.696 176.117 -0.298 0.000 1.081 393 I CA 1.112 62.292 61.300 -0.200 0.000 1.353 393 I CB -0.253 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 0.532 120.471 119.950 -0.018 0.000 2.473 394 F HA 0.296 4.822 4.527 -0.001 0.000 0.294 394 F C 1.618 177.413 175.800 -0.009 0.000 1.103 394 F CA 0.670 58.657 58.000 -0.022 0.000 1.442 394 F CB -0.527 38.455 39.000 -0.029 0.000 1.097 394 F HN 0.179 nan 8.300 nan 0.000 0.547 395 G N 0.609 109.505 108.800 0.159 0.000 2.693 395 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.226 395 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.226 395 G C 0.157 175.123 174.900 0.110 0.000 1.354 395 G CA -0.041 45.122 45.100 0.104 0.000 0.873 395 G HN 0.119 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 4.657 4.640 -0.001 0.000 0.200 396 D C 0.951 177.286 176.300 0.059 0.000 0.978 396 D CA 1.417 55.459 54.000 0.068 0.000 0.833 396 D CB -0.143 40.697 40.800 0.066 0.000 0.961 396 D HN 0.409 nan 8.370 nan 0.000 0.470 397 D N 0.854 121.292 120.400 0.064 0.000 2.551 397 D HA 0.161 4.800 4.640 -0.001 0.000 0.223 397 D C 0.043 176.363 176.300 0.034 0.000 1.144 397 D CA 0.109 54.136 54.000 0.046 0.000 1.025 397 D CB -0.044 40.785 40.800 0.049 0.000 1.085 397 D HN 0.026 nan 8.370 nan 0.000 0.506 398 S N -1.220 114.473 115.700 -0.011 0.000 2.588 398 S HA 0.593 5.063 4.470 -0.001 0.000 0.269 398 S C -0.996 173.515 174.600 -0.149 0.000 1.157 398 S CA -0.922 57.217 58.200 -0.102 0.000 0.824 398 S CB 1.749 64.875 63.200 -0.124 0.000 1.126 398 S HN -0.069 nan 8.310 nan 0.000 0.464 399 V N 1.819 121.587 119.914 -0.245 0.000 2.444 399 V HA 0.487 4.607 4.120 -0.001 0.000 0.294 399 V C -0.782 175.164 176.094 -0.247 0.000 1.022 399 V CA -0.619 61.571 62.300 -0.185 0.000 0.850 399 V CB 1.182 32.867 31.823 -0.229 0.000 0.992 399 V HN 0.813 nan 8.190 nan 0.000 0.426 400 L N 5.209 126.337 121.223 -0.159 0.000 2.272 400 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 400 L C -0.090 176.611 176.870 -0.280 0.000 1.032 400 L CA -0.373 54.308 54.840 -0.265 0.000 0.810 400 L CB 1.194 43.210 42.059 -0.072 0.000 1.205 400 L HN 0.566 nan 8.230 nan 0.000 0.422 401 Q N 3.864 123.364 119.800 -0.500 0.000 2.322 401 Q HA 0.489 4.829 4.340 -0.001 0.000 0.265 401 Q C -1.416 174.207 176.000 -0.629 0.000 0.985 401 Q CA -0.426 55.159 55.803 -0.362 0.000 0.849 401 Q CB 2.579 31.203 28.738 -0.190 0.000 1.274 401 Q HN 0.417 nan 8.270 nan 0.000 0.449 402 F N 0.632 120.546 119.950 -0.060 0.000 2.430 402 F HA 0.335 4.862 4.527 -0.001 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 40.396 39.000 -0.088 0.000 1.276 402 F HN 0.706 nan 8.300 nan 0.000 0.444 403 G N 1.651 110.491 108.800 0.065 0.000 2.624 403 G HA2 0.059 4.019 3.960 -0.001 0.000 0.216 403 G HA3 0.059 4.019 3.960 -0.001 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 0.754 nan 8.290 nan 0.000 0.555 404 G N 0.593 109.435 108.800 0.069 0.000 2.432 404 G HA2 0.106 4.065 3.960 -0.001 0.000 0.219 404 G HA3 0.106 4.065 3.960 -0.001 0.000 0.219 404 G C 1.684 176.624 174.900 0.066 0.000 1.135 404 G CA 1.309 46.465 45.100 0.095 0.000 0.767 404 G HN 0.673 nan 8.290 nan 0.000 0.550 405 G N -0.471 108.313 108.800 -0.028 0.000 2.535 405 G HA2 0.063 4.022 3.960 -0.001 0.000 0.218 405 G HA3 0.063 4.022 3.960 -0.001 0.000 0.218 405 G C 1.496 176.380 174.900 -0.027 0.000 1.122 405 G CA 1.639 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 4.481 4.350 -0.001 0.000 0.240 406 T C 2.124 176.916 174.700 0.153 0.000 0.983 406 T CA -0.180 61.984 62.100 0.105 0.000 1.151 406 T CB -0.045 68.858 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 0.214 4.553 4.340 -0.001 0.000 0.228 407 L C 2.296 179.276 176.870 0.184 0.000 1.153 407 L CA 0.632 55.546 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 -2.666 106.309 108.800 0.293 0.000 3.088 408 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.217 408 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.217 408 G C 0.533 175.629 174.900 0.326 0.000 1.159 408 G CA -0.305 45.012 45.100 0.362 0.000 0.760 408 G HN 0.257 nan 8.290 nan 0.000 0.550 409 H N 1.966 121.173 119.070 0.228 0.000 2.848 409 H HA 0.085 4.640 4.556 -0.001 0.000 0.341 409 H C -0.999 174.305 175.328 -0.041 0.000 1.060 409 H CA -1.055 55.005 56.048 0.020 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 1.165 64.262 63.100 -0.005 0.000 0.808 410 P CB 0.065 31.665 31.700 -0.167 0.000 0.779 411 W N 0.343 121.798 121.300 0.258 0.000 3.278 411 W HA 0.480 5.140 4.660 -0.001 0.000 0.308 411 W C 1.189 177.760 176.519 0.088 0.000 1.253 411 W CA 0.592 58.031 57.345 0.156 0.000 1.759 411 W CB -0.688 28.867 29.460 0.158 0.000 1.093 411 W HN 0.084 nan 8.180 nan 0.000 0.648 412 G N 0.410 109.398 108.800 0.313 0.000 2.384 412 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.668 412 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.668 412 G C 0.564 175.498 174.900 0.056 0.000 1.280 412 G CA -0.256 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 4.703 4.740 -0.001 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 1.393 124.145 122.820 -0.113 0.000 1.865 414 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 414 A C -0.164 177.324 177.584 -0.159 0.000 1.191 414 A CA 1.593 53.547 52.037 -0.138 0.000 0.623 414 A CB -1.594 17.330 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 64.397 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 0.264 108.679 108.800 -0.641 0.000 2.422 416 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 416 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 416 G C 1.606 176.352 174.900 -0.257 0.000 1.146 416 G CA 0.916 45.749 45.100 -0.446 0.000 0.769 416 G HN 0.298 nan 8.290 nan 0.000 0.547 417 A N 0.119 122.812 122.820 -0.210 0.000 1.898 417 A HA 0.130 4.450 4.320 -0.001 0.000 0.216 417 A C 2.598 180.075 177.584 -0.178 0.000 1.181 417 A CA 1.688 53.625 52.037 -0.166 0.000 0.620 417 A CB -0.613 18.306 19.000 -0.135 0.000 0.819 417 A HN 0.238 nan 8.150 nan 0.000 0.442 418 V N 0.088 119.891 119.914 -0.185 0.000 2.332 418 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 418 V C 3.062 179.046 176.094 -0.185 0.000 1.055 418 V CA 1.983 64.192 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 0.382 123.057 122.820 -0.242 0.000 1.883 419 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 419 A C 2.048 179.482 177.584 -0.251 0.000 1.186 419 A CA 2.508 54.402 52.037 -0.239 0.000 0.624 419 A CB -0.891 18.002 19.000 -0.180 0.000 0.822 419 A HN 0.689 nan 8.150 nan 0.000 0.444 420 N N -1.312 117.219 118.700 -0.281 0.000 2.142 420 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 420 N C 1.975 177.341 175.510 -0.240 0.000 1.023 420 N CA 1.314 54.140 53.050 -0.373 0.000 0.852 420 N CB -0.124 38.044 38.487 -0.532 0.000 0.998 420 N HN 0.428 nan 8.380 nan 0.000 0.424 421 R N 1.039 121.439 120.500 -0.167 0.000 2.075 421 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 421 R C 1.719 177.981 176.300 -0.063 0.000 1.126 421 R CA 1.004 57.046 56.100 -0.097 0.000 0.963 421 R CB -0.680 29.574 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 3.945 4.120 -0.001 0.000 0.245 422 V C 2.345 178.400 176.094 -0.067 0.000 1.045 422 V CA 1.899 64.175 62.300 -0.041 0.000 1.024 422 V CB -0.943 30.793 31.823 -0.145 0.000 0.651 422 V HN 0.536 nan 8.190 nan 0.000 0.449 423 A N -0.122 122.607 122.820 -0.151 0.000 1.892 423 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 423 A C 2.188 179.731 177.584 -0.068 0.000 1.188 423 A CA 2.389 54.337 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 0.026 121.212 121.223 -0.060 0.000 2.017 424 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 424 L C 2.226 179.109 176.870 0.021 0.000 1.073 424 L CA 2.472 57.308 54.840 -0.007 0.000 0.745 424 L CB -0.632 41.426 42.059 -0.003 0.000 0.894 424 L HN 0.523 nan 8.230 nan 0.000 0.432 425 E N -0.487 119.730 120.200 0.027 0.000 2.150 425 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 425 E C 2.126 178.773 176.600 0.078 0.000 0.985 425 E CA 0.937 57.369 56.400 0.054 0.000 0.814 425 E CB -0.239 29.501 29.700 0.066 0.000 0.752 425 E HN 0.672 nan 8.360 nan 0.000 0.466 426 A N 0.851 123.727 122.820 0.093 0.000 1.898 426 A HA -0.177 4.143 4.320 -0.001 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 18.310 19.000 0.116 0.000 0.819 426 A HN 0.332 nan 8.150 nan 0.000 0.442 427 C N -1.402 117.932 119.300 0.057 0.000 2.446 427 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 427 C C 2.745 177.769 174.990 0.056 0.000 1.275 427 C CA 0.941 59.993 59.018 0.056 0.000 1.727 427 C CB -1.164 26.608 27.740 0.055 0.000 2.010 427 C HN 0.450 nan 8.230 nan 0.000 0.486 428 V N 0.597 120.543 119.914 0.053 0.000 2.295 428 V HA -0.280 3.839 4.120 -0.001 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 -0.161 119.667 119.800 0.048 0.000 2.096 429 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 429 Q C 2.245 178.269 176.000 0.040 0.000 0.982 429 Q CA 2.143 57.970 55.803 0.040 0.000 0.850 429 Q CB -0.272 28.491 28.738 0.042 0.000 0.901 429 Q HN 0.632 nan 8.270 nan 0.000 0.422 430 A N 1.348 124.198 122.820 0.049 0.000 1.877 430 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 430 A C 2.152 179.761 177.584 0.041 0.000 1.186 430 A CA 1.549 53.615 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 0.113 120.638 120.500 0.042 0.000 2.081 431 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 431 R C 1.812 178.132 176.300 0.032 0.000 1.131 431 R CA 1.872 57.995 56.100 0.038 0.000 0.960 431 R CB -0.522 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 0.063 118.783 118.700 0.032 0.000 2.309 432 N HA -0.136 4.603 4.740 -0.001 0.000 0.182 432 N C 1.002 176.525 175.510 0.022 0.000 1.018 432 N CA 0.942 54.008 53.050 0.027 0.000 0.876 432 N CB 0.038 38.541 38.487 0.026 0.000 0.972 432 N HN 0.408 nan 8.380 nan 0.000 0.434 433 E N -0.235 119.979 120.200 0.023 0.000 2.502 433 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 433 E C 0.896 177.508 176.600 0.020 0.000 1.062 433 E CA 0.094 56.505 56.400 0.019 0.000 0.867 433 E CB 0.293 30.005 29.700 0.020 0.000 0.888 433 E HN 0.457 nan 8.360 nan 0.000 0.510 434 G N 1.757 110.570 108.800 0.022 0.000 2.159 434 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.227 434 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.227 434 G C 0.196 175.110 174.900 0.023 0.000 0.986 434 G CA -0.409 44.703 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 0.259 4.599 4.340 -0.001 0.000 0.272 435 R C -0.600 175.720 176.300 0.032 0.000 1.074 435 R CA -0.393 55.725 56.100 0.031 0.000 1.105 435 R CB 0.601 30.923 30.300 0.037 0.000 1.008 435 R HN 0.247 nan 8.270 nan 0.000 0.472 436 D N 3.478 123.897 120.400 0.031 0.000 2.365 436 D HA 0.039 4.678 4.640 -0.001 0.000 0.237 436 D C 1.266 177.589 176.300 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 3.167 124.414 121.223 0.041 0.000 2.083 437 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 437 L C 2.487 179.388 176.870 0.051 0.000 1.083 437 L CA 1.159 56.029 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 0.208 123.052 122.820 0.039 0.000 1.930 438 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 438 A C 2.375 179.979 177.584 0.033 0.000 1.175 438 A CA 1.432 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 -0.809 119.710 120.500 0.032 0.000 2.146 439 R HA 0.082 4.422 4.340 -0.001 0.000 0.206 439 R C 1.040 177.362 176.300 0.037 0.000 1.049 439 R CA 1.058 57.175 56.100 0.029 0.000 1.029 439 R CB -0.015 30.299 30.300 0.023 0.000 0.949 439 R HN 0.561 nan 8.270 nan 0.000 0.471 440 E N 0.349 120.576 120.200 0.044 0.000 2.465 440 E HA 0.110 4.460 4.350 -0.001 0.000 0.195 440 E C 1.437 178.080 176.600 0.072 0.000 1.028 440 E CA -0.011 56.421 56.400 0.053 0.000 0.899 440 E CB 0.781 30.511 29.700 0.049 0.000 1.032 440 E HN 0.359 nan 8.360 nan 0.000 0.468 441 G N 2.547 111.395 108.800 0.080 0.000 2.553 441 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 441 G HA3 -0.344 3.616 3.960 -0.001 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 -0.065 4.674 4.740 -0.001 0.000 0.185 442 N C 2.330 177.973 175.510 0.222 0.000 1.016 442 N CA 1.530 54.736 53.050 0.259 0.000 0.863 442 N CB -0.616 37.947 38.487 0.126 0.000 0.983 442 N HN 0.294 nan 8.380 nan 0.000 0.429 443 T N 1.038 115.672 114.554 0.133 0.000 2.857 443 T HA 0.103 4.453 4.350 -0.001 0.000 0.266 443 T C 2.067 176.827 174.700 0.099 0.000 1.048 443 T CA 0.420 62.583 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 0.854 121.481 120.570 0.095 0.000 2.179 444 I HA -0.141 4.028 4.170 -0.001 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 37.731 38.000 0.076 0.000 1.051 444 I HN 0.175 nan 8.210 nan 0.000 0.409 445 I N 0.770 121.372 120.570 0.053 0.000 2.142 445 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 445 I C 2.676 178.747 176.117 -0.078 0.000 1.078 445 I CA 1.690 62.953 61.300 -0.061 0.000 1.343 445 I CB -1.234 36.685 38.000 -0.134 0.000 1.046 445 I HN 0.257 nan 8.210 nan 0.000 0.405 446 R N 0.615 121.146 120.500 0.051 0.000 2.091 446 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 446 R C 2.123 178.428 176.300 0.009 0.000 1.136 446 R CA 1.496 57.627 56.100 0.051 0.000 0.959 446 R CB -0.291 30.086 30.300 0.129 0.000 0.856 446 R HN 0.514 nan 8.270 nan 0.000 0.437 447 E N 0.391 120.618 120.200 0.044 0.000 2.110 447 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 447 E C 1.983 178.623 176.600 0.066 0.000 0.988 447 E CA 1.174 57.624 56.400 0.083 0.000 0.804 447 E CB -0.102 29.675 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 4.159 4.320 -0.001 0.000 0.218 448 A C 2.420 179.532 177.584 -0.786 0.000 1.169 448 A CA 1.775 53.579 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 0.396 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 -0.125 4.224 4.350 -0.001 0.000 0.270 449 T C 1.725 176.263 174.700 -0.269 0.000 1.068 449 T CA 1.618 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 0.886 121.188 120.400 -0.162 0.000 2.152 450 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 450 K C 1.762 178.402 176.600 0.066 0.000 1.048 450 K CA 1.437 57.722 56.287 -0.003 0.000 0.933 450 K CB -0.312 32.254 32.500 0.110 0.000 0.721 450 K HN 0.873 nan 8.250 nan 0.000 0.447 451 W N -2.266 119.032 121.300 -0.003 0.000 2.870 451 W HA 0.455 5.115 4.660 0.000 0.000 0.358 451 W C -0.219 176.300 176.519 0.001 0.000 1.043 451 W CA -0.450 56.896 57.345 0.002 0.000 1.692 451 W CB -0.072 29.387 29.460 -0.000 0.000 1.100 451 W HN -0.125 nan 8.180 nan 0.000 0.557 452 S N 2.621 118.011 115.700 -0.516 0.000 2.667 452 S HA 0.403 4.872 4.470 -0.001 0.000 0.304 452 S C -1.675 172.770 174.600 -0.258 0.000 1.135 452 S CA -1.205 56.730 58.200 -0.442 0.000 1.125 452 S CB 1.437 64.136 63.200 -0.834 0.000 0.996 452 S HN -0.304 nan 8.310 nan 0.000 0.474 453 P HA -0.060 nan 4.420 nan 0.000 0.217 453 P C 0.904 178.086 177.300 -0.197 0.000 1.150 453 P CA 1.000 64.108 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 -0.683 119.398 120.200 -0.198 0.000 2.051 454 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 454 E C 1.842 178.254 176.600 -0.312 0.000 0.991 454 E CA 0.836 57.018 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 0.452 121.487 121.223 -0.313 0.000 2.056 455 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 455 L C 2.040 178.705 176.870 -0.342 0.000 1.078 455 L CA 2.002 56.643 54.840 -0.332 0.000 0.749 455 L CB -0.917 40.892 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 4.172 4.320 -0.001 0.000 0.218 456 A C 2.462 179.870 177.584 -0.294 0.000 1.181 456 A CA 1.957 53.839 52.037 -0.258 0.000 0.627 456 A CB -1.193 17.702 19.000 -0.175 0.000 0.818 456 A HN 0.582 nan 8.150 nan 0.000 0.445 457 A N -0.214 122.347 122.820 -0.433 0.000 1.902 457 A HA 0.149 4.469 4.320 -0.001 0.000 0.217 457 A C 2.516 179.703 177.584 -0.661 0.000 1.181 457 A CA 2.174 53.843 52.037 -0.614 0.000 0.623 457 A CB -1.018 17.250 19.000 -1.220 0.000 0.818 457 A HN 1.063 nan 8.150 nan 0.000 0.443 458 A N -1.004 121.468 122.820 -0.580 0.000 1.873 458 A HA -0.166 4.154 4.320 -0.001 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 -1.332 17.639 19.000 -0.047 0.000 0.823 458 A HN 0.600 nan 8.150 nan 0.000 0.442 459 C N -0.462 118.667 119.300 -0.287 0.000 2.411 459 C HA -0.108 4.352 4.460 -0.001 0.000 0.279 459 C C 2.612 177.634 174.990 0.053 0.000 1.288 459 C CA 1.250 60.162 59.018 -0.177 0.000 1.764 459 C CB -1.367 26.206 27.740 -0.279 0.000 1.974 459 C HN 0.673 nan 8.230 nan 0.000 0.498 460 E N 0.145 120.270 120.200 -0.124 0.000 2.106 460 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 460 E C 2.124 178.603 176.600 -0.202 0.000 0.984 460 E CA 1.210 57.538 56.400 -0.119 0.000 0.806 460 E CB -0.033 29.567 29.700 -0.166 0.000 0.750 460 E HN 0.518 nan 8.360 nan 0.000 0.458 461 V N 0.390 120.051 119.914 -0.422 0.000 2.379 461 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 461 V C 0.853 176.571 176.094 -0.627 0.000 1.044 461 V CA 0.890 62.787 62.300 -0.671 0.000 1.036 461 V CB -0.206 30.875 31.823 -1.237 0.000 0.664 461 V HN 0.254 nan 8.190 nan 0.000 0.453 462 W N 0.109 121.349 121.300 -0.100 0.000 2.496 462 W HA 0.575 5.234 4.660 -0.001 0.000 0.327 462 W C 0.477 177.031 176.519 0.059 0.000 1.086 462 W CA -1.508 55.735 57.345 -0.170 0.000 1.222 462 W CB 0.788 29.866 29.460 -0.636 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 4.320 4.320 -0.001 0.000 0.191 463 K CA 0.000 56.288 56.287 0.001 0.000 0.838 463 K CB 0.000 32.519 32.500 0.031 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543