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 1g8p_1_A DATA FIRST_RESID 18 DATA SEQUENCE RPVFPFSAIV GQEDMKLALL LTAVDPGIGG VLVFGDRGTG KSTAVRALAA DATA SEQUENCE LLPEIEAVEG CPVSSPNVEM IPDWATVLST NVIRKPTPVV DLPLGVSEDR DATA SEQUENCE VVGALDIERA ISKGEKAFEP GLLARANRGY LYIDECNLLE DHIVDLLLDV DATA SEQUENCE AQSGENVVER DGLSIRHPAR FVLVGSGNPE EGDLRPQLLD RFGLSVEVLS DATA SEQUENCE PRDVETRVEV IRRRDTYDAD PKAFLEEWRP KDMDIRNQIL EARERLPKVE DATA SEQUENCE APNTALYDCA ALCIALGSDG LRGELTLLRS ARALAALEGA TAVGRDHLKR DATA SEQUENCE VATMALSHRL RXXXXXXXXX XXXVARTVEE TLP 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.344 176.300 0.074 0.000 0.893 18 R CA 0.000 56.129 56.100 0.048 0.000 0.921 18 R CB 0.000 30.324 30.300 0.041 0.000 0.687 19 P HA 0.195 nan 4.420 nan 0.000 0.269 19 P C -0.869 176.569 177.300 0.230 0.000 1.209 19 P CA -0.440 62.761 63.100 0.168 0.000 0.776 19 P CB 0.839 32.642 31.700 0.171 0.000 0.876 20 V N 3.074 123.111 119.914 0.206 0.000 2.656 20 V HA 0.244 4.364 4.120 0.000 0.000 0.307 20 V C -0.263 175.795 176.094 -0.060 0.000 1.051 20 V CA -0.904 61.462 62.300 0.110 0.000 0.893 20 V CB 1.632 33.480 31.823 0.042 0.000 0.999 20 V HN 0.470 nan 8.190 nan 0.000 0.426 21 F N 8.141 127.782 119.950 -0.515 0.000 2.612 21 F HA 0.199 4.726 4.527 -0.000 0.000 0.389 21 F C -1.636 173.956 175.800 -0.347 0.000 1.055 21 F CA -1.339 56.136 58.000 -0.875 0.000 1.232 21 F CB 0.494 39.028 39.000 -0.777 0.000 1.044 21 F HN 0.315 nan 8.300 nan 0.000 0.560 22 P HA -0.048 nan 4.420 nan 0.000 0.271 22 P C 0.673 177.760 177.300 -0.355 0.000 1.216 22 P CA 0.028 62.888 63.100 -0.401 0.000 0.771 22 P CB 0.609 32.163 31.700 -0.244 0.000 0.864 23 F N 3.636 123.457 119.950 -0.216 0.000 2.091 23 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 23 F C 2.424 178.148 175.800 -0.127 0.000 1.103 23 F CA 2.868 60.791 58.000 -0.128 0.000 1.228 23 F CB -0.651 38.309 39.000 -0.068 0.000 0.984 23 F HN 0.366 nan 8.300 nan 0.000 0.477 24 S N -0.122 115.643 115.700 0.108 0.000 2.447 24 S HA -0.047 4.423 4.470 0.000 0.000 0.233 24 S C 1.891 176.373 174.600 -0.196 0.000 1.006 24 S CA 0.623 58.879 58.200 0.093 0.000 0.957 24 S CB -0.843 62.556 63.200 0.331 0.000 0.773 24 S HN 0.408 nan 8.310 nan 0.000 0.507 25 A N 0.688 123.098 122.820 -0.683 0.000 2.238 25 A HA 0.460 4.780 4.320 0.000 0.000 0.210 25 A C 0.780 178.114 177.584 -0.418 0.000 1.179 25 A CA -0.355 50.954 52.037 -1.214 0.000 0.827 25 A CB -0.409 17.477 19.000 -1.857 0.000 0.856 25 A HN 0.560 nan 8.150 nan 0.000 0.488 26 I N 1.293 121.725 120.570 -0.230 0.000 2.556 26 I HA 0.044 4.214 4.170 0.000 0.000 0.284 26 I C -0.274 175.781 176.117 -0.103 0.000 1.114 26 I CA -0.091 61.181 61.300 -0.047 0.000 1.418 26 I CB 1.278 39.170 38.000 -0.180 0.000 1.394 26 I HN -0.113 nan 8.210 nan 0.000 0.552 27 V N 7.092 126.974 119.914 -0.054 0.000 2.530 27 V HA 0.441 4.561 4.120 0.000 0.000 0.282 27 V C 1.007 177.069 176.094 -0.054 0.000 1.048 27 V CA 0.602 62.878 62.300 -0.041 0.000 0.997 27 V CB 0.347 32.159 31.823 -0.018 0.000 0.987 27 V HN 1.152 nan 8.190 nan 0.000 0.477 28 G N 3.771 112.547 108.800 -0.040 0.000 2.574 28 G HA2 -0.340 3.620 3.960 0.000 0.000 0.286 28 G HA3 -0.340 3.620 3.960 0.000 0.000 0.286 28 G C 0.234 175.097 174.900 -0.061 0.000 1.212 28 G CA 0.436 45.514 45.100 -0.036 0.000 0.979 28 G HN 1.024 nan 8.290 nan 0.000 0.557 29 Q N -0.974 118.797 119.800 -0.048 0.000 2.457 29 Q HA -0.252 4.088 4.340 0.000 0.000 0.283 29 Q C 1.355 177.329 176.000 -0.043 0.000 1.234 29 Q CA 1.184 56.956 55.803 -0.052 0.000 0.877 29 Q CB -0.909 27.775 28.738 -0.090 0.000 1.250 29 Q HN 0.706 nan 8.270 nan 0.000 0.481 30 E N 0.671 120.861 120.200 -0.018 0.000 2.049 30 E HA -0.197 4.153 4.350 0.000 0.000 0.198 30 E C 1.322 177.940 176.600 0.030 0.000 1.007 30 E CA 1.822 58.226 56.400 0.006 0.000 0.809 30 E CB -0.032 29.680 29.700 0.020 0.000 0.749 30 E HN 0.397 nan 8.360 nan 0.000 0.450 31 D N -0.651 119.769 120.400 0.034 0.000 2.144 31 D HA -0.136 4.504 4.640 0.000 0.000 0.199 31 D C 1.861 178.194 176.300 0.056 0.000 0.984 31 D CA 0.930 54.960 54.000 0.050 0.000 0.834 31 D CB -0.229 40.601 40.800 0.051 0.000 0.955 31 D HN 0.113 nan 8.370 nan 0.000 0.465 32 M N 0.938 120.562 119.600 0.039 0.000 2.086 32 M HA -0.153 4.327 4.480 0.000 0.000 0.261 32 M C 1.645 177.999 176.300 0.090 0.000 1.067 32 M CA 1.685 57.014 55.300 0.048 0.000 1.116 32 M CB -0.001 32.608 32.600 0.015 0.000 1.348 32 M HN -0.212 nan 8.290 nan 0.000 0.407 33 K N -0.399 120.043 120.400 0.069 0.000 2.057 33 K HA -0.163 4.157 4.320 0.000 0.000 0.207 33 K C 1.962 178.714 176.600 0.253 0.000 1.049 33 K CA 1.607 58.009 56.287 0.192 0.000 0.931 33 K CB -0.681 31.836 32.500 0.029 0.000 0.714 33 K HN 0.321 nan 8.250 nan 0.000 0.440 34 L N 1.253 122.568 121.223 0.153 0.000 2.046 34 L HA -0.133 4.207 4.340 0.000 0.000 0.208 34 L C 2.220 179.164 176.870 0.123 0.000 1.077 34 L CA 1.811 56.731 54.840 0.132 0.000 0.747 34 L CB -0.740 41.378 42.059 0.099 0.000 0.896 34 L HN 0.132 nan 8.230 nan 0.000 0.432 35 A N -0.579 122.310 122.820 0.115 0.000 1.908 35 A HA -0.194 4.126 4.320 0.000 0.000 0.218 35 A C 2.275 179.935 177.584 0.127 0.000 1.181 35 A CA 2.103 54.204 52.037 0.106 0.000 0.627 35 A CB -0.904 18.150 19.000 0.090 0.000 0.818 35 A HN 0.515 nan 8.150 nan 0.000 0.445 36 L N -0.720 120.601 121.223 0.162 0.000 2.093 36 L HA -0.124 4.216 4.340 0.000 0.000 0.208 36 L C 2.506 179.451 176.870 0.125 0.000 1.085 36 L CA 0.747 55.695 54.840 0.179 0.000 0.755 36 L CB -0.444 41.748 42.059 0.223 0.000 0.904 36 L HN 0.379 nan 8.230 nan 0.000 0.435 37 L N -0.601 120.688 121.223 0.111 0.000 2.056 37 L HA -0.196 4.144 4.340 0.000 0.000 0.207 37 L C 2.514 179.415 176.870 0.053 0.000 1.078 37 L CA 1.106 55.977 54.840 0.052 0.000 0.749 37 L CB -0.444 41.655 42.059 0.068 0.000 0.901 37 L HN 0.287 nan 8.230 nan 0.000 0.433 38 L N -0.206 121.058 121.223 0.068 0.000 2.017 38 L HA -0.199 4.141 4.340 0.000 0.000 0.208 38 L C 2.754 179.651 176.870 0.044 0.000 1.073 38 L CA 2.033 56.904 54.840 0.052 0.000 0.745 38 L CB -1.002 41.092 42.059 0.059 0.000 0.894 38 L HN 0.438 nan 8.230 nan 0.000 0.432 39 T N -3.183 111.409 114.554 0.062 0.000 3.055 39 T HA 0.063 4.413 4.350 0.000 0.000 0.265 39 T C 1.788 176.512 174.700 0.040 0.000 1.111 39 T CA 0.661 62.789 62.100 0.046 0.000 1.118 39 T CB -0.054 68.852 68.868 0.064 0.000 0.909 39 T HN 0.292 nan 8.240 nan 0.000 0.501 40 A N 0.980 123.840 122.820 0.066 0.000 1.970 40 A HA 0.239 4.559 4.320 0.000 0.000 0.216 40 A C 2.464 180.061 177.584 0.021 0.000 1.170 40 A CA 0.963 53.038 52.037 0.063 0.000 0.645 40 A CB -0.672 18.364 19.000 0.060 0.000 0.816 40 A HN 0.407 nan 8.150 nan 0.000 0.447 41 V N -0.057 119.866 119.914 0.014 0.000 2.407 41 V HA -0.022 4.098 4.120 0.000 0.000 0.245 41 V C 0.587 176.678 176.094 -0.006 0.000 1.041 41 V CA 1.779 64.080 62.300 0.002 0.000 1.040 41 V CB -0.241 31.582 31.823 0.001 0.000 0.671 41 V HN 0.585 nan 8.190 nan 0.000 0.455 42 D N -0.367 120.030 120.400 -0.005 0.000 2.346 42 D HA 0.224 4.864 4.640 0.000 0.000 0.255 42 D C -1.902 174.383 176.300 -0.024 0.000 1.276 42 D CA -1.995 51.995 54.000 -0.015 0.000 0.941 42 D CB 1.754 42.547 40.800 -0.011 0.000 1.199 42 D HN 0.118 nan 8.370 nan 0.000 0.537 43 P HA -0.025 nan 4.420 nan 0.000 0.228 43 P C 1.312 178.566 177.300 -0.077 0.000 1.151 43 P CA 0.419 63.475 63.100 -0.072 0.000 0.770 43 P CB 0.257 31.892 31.700 -0.107 0.000 0.786 44 G N 0.183 108.947 108.800 -0.059 0.000 2.559 44 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 44 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 44 G C 1.508 176.384 174.900 -0.040 0.000 1.126 44 G CA -0.033 45.032 45.100 -0.057 0.000 0.778 44 G HN 0.258 nan 8.290 nan 0.000 0.543 45 I N 0.390 120.945 120.570 -0.025 0.000 2.361 45 I HA 0.106 4.276 4.170 0.000 0.000 0.251 45 I C 1.680 177.796 176.117 -0.002 0.000 1.133 45 I CA 1.105 62.405 61.300 0.000 0.000 1.413 45 I CB -0.183 37.828 38.000 0.020 0.000 1.073 45 I HN 0.387 nan 8.210 nan 0.000 0.424 46 G N -0.518 108.262 108.800 -0.034 0.000 2.422 46 G HA2 0.010 3.970 3.960 0.000 0.000 0.607 46 G HA3 0.010 3.970 3.960 0.000 0.000 0.607 46 G C -0.080 174.791 174.900 -0.049 0.000 1.270 46 G CA -0.694 44.370 45.100 -0.061 0.000 0.992 46 G HN 0.447 nan 8.290 nan 0.000 0.499 47 G N -1.519 107.223 108.800 -0.098 0.000 2.569 47 G HA2 0.613 4.573 3.960 0.000 0.000 0.249 47 G HA3 0.613 4.573 3.960 0.000 0.000 0.249 47 G C -0.100 174.912 174.900 0.188 0.000 1.216 47 G CA 0.353 45.438 45.100 -0.025 0.000 0.845 47 G HN 1.406 nan 8.290 nan 0.000 0.568 48 V N 1.538 121.595 119.914 0.239 0.000 2.398 48 V HA 0.354 4.475 4.120 0.000 0.000 0.286 48 V C -0.336 175.815 176.094 0.095 0.000 1.026 48 V CA -0.716 61.680 62.300 0.160 0.000 0.868 48 V CB 1.383 33.279 31.823 0.122 0.000 0.982 48 V HN 0.572 nan 8.190 nan 0.000 0.443 49 L N 6.529 127.624 121.223 -0.213 0.000 2.287 49 L HA 0.603 4.943 4.340 0.000 0.000 0.287 49 L C -0.394 176.114 176.870 -0.603 0.000 1.022 49 L CA 0.062 54.507 54.840 -0.658 0.000 0.814 49 L CB 1.657 43.016 42.059 -1.167 0.000 1.217 49 L HN 0.455 nan 8.230 nan 0.000 0.420 50 V N 6.238 125.860 119.914 -0.486 0.000 2.328 50 V HA 0.380 4.500 4.120 0.000 0.000 0.278 50 V C -0.383 175.513 176.094 -0.330 0.000 1.021 50 V CA -0.397 61.721 62.300 -0.303 0.000 0.838 50 V CB 0.681 32.462 31.823 -0.071 0.000 0.999 50 V HN 0.444 nan 8.190 nan 0.000 0.447 51 F N 3.145 123.061 119.950 -0.057 0.000 2.408 51 F HA 0.867 5.394 4.527 -0.000 0.000 0.344 51 F C 0.867 176.653 175.800 -0.024 0.000 1.112 51 F CA -0.335 57.636 58.000 -0.049 0.000 1.096 51 F CB 1.798 40.769 39.000 -0.049 0.000 1.129 51 F HN 0.660 nan 8.300 nan 0.000 0.486 52 G N 2.009 110.923 108.800 0.189 0.000 2.328 52 G HA2 0.394 4.354 3.960 0.000 0.000 0.295 52 G HA3 0.394 4.354 3.960 0.000 0.000 0.295 52 G C -2.073 172.867 174.900 0.066 0.000 1.413 52 G CA -1.122 44.037 45.100 0.099 0.000 0.817 52 G HN 0.622 nan 8.290 nan 0.000 0.546 53 D N -0.949 119.474 120.400 0.039 0.000 2.387 53 D HA 0.412 5.052 4.640 0.000 0.000 0.251 53 D C 1.834 178.146 176.300 0.021 0.000 1.141 53 D CA -0.369 53.646 54.000 0.025 0.000 0.987 53 D CB 1.059 41.866 40.800 0.012 0.000 1.116 53 D HN 0.670 nan 8.370 nan 0.000 0.491 54 R N 0.999 121.509 120.500 0.016 0.000 2.206 54 R HA -0.244 4.096 4.340 0.000 0.000 0.240 54 R C 1.753 178.055 176.300 0.003 0.000 1.117 54 R CA 1.847 57.954 56.100 0.012 0.000 0.915 54 R CB -1.815 28.488 30.300 0.005 0.000 0.888 54 R HN 0.569 nan 8.270 nan 0.000 0.432 55 G N 0.913 109.708 108.800 -0.008 0.000 3.155 55 G HA2 -0.050 3.910 3.960 0.000 0.000 0.213 55 G HA3 -0.050 3.910 3.960 0.000 0.000 0.213 55 G C 1.128 176.008 174.900 -0.032 0.000 1.196 55 G CA 0.501 45.587 45.100 -0.023 0.000 0.846 55 G HN 0.663 nan 8.290 nan 0.000 0.516 56 T N -2.574 111.969 114.554 -0.019 0.000 3.113 56 T HA 0.241 4.591 4.350 0.000 0.000 0.263 56 T C 1.740 176.410 174.700 -0.050 0.000 1.143 56 T CA 0.571 62.655 62.100 -0.027 0.000 1.090 56 T CB -0.143 68.723 68.868 -0.003 0.000 0.922 56 T HN 1.164 nan 8.240 nan 0.000 0.521 57 G N 2.238 111.006 108.800 -0.054 0.000 2.370 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.293 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.293 57 G C 0.429 175.278 174.900 -0.086 0.000 0.992 57 G CA 0.385 45.433 45.100 -0.086 0.000 1.247 57 G HN 0.600 nan 8.290 nan 0.000 0.505 58 K N 0.101 120.480 120.400 -0.034 0.000 2.439 58 K HA 0.014 4.334 4.320 0.000 0.000 0.197 58 K C 2.468 178.978 176.600 -0.149 0.000 1.041 58 K CA 1.262 57.543 56.287 -0.009 0.000 0.970 58 K CB 0.080 32.659 32.500 0.132 0.000 0.773 58 K HN 0.651 nan 8.250 nan 0.000 0.479 59 S N -0.781 114.681 115.700 -0.397 0.000 2.535 59 S HA 0.036 4.506 4.470 0.000 0.000 0.214 59 S C 1.646 176.031 174.600 -0.358 0.000 0.980 59 S CA 0.061 57.826 58.200 -0.724 0.000 0.907 59 S CB 0.136 62.596 63.200 -1.234 0.000 0.790 59 S HN 0.022 nan 8.310 nan 0.000 0.510 60 T N 3.021 117.438 114.554 -0.229 0.000 2.674 60 T HA -0.004 4.346 4.350 0.000 0.000 0.265 60 T C 2.204 176.853 174.700 -0.085 0.000 1.039 60 T CA 1.665 63.675 62.100 -0.150 0.000 1.150 60 T CB -0.812 67.966 68.868 -0.150 0.000 0.864 60 T HN 0.644 nan 8.240 nan 0.000 0.427 61 A N 0.893 123.667 122.820 -0.076 0.000 1.933 61 A HA -0.056 4.264 4.320 0.000 0.000 0.218 61 A C 2.593 180.219 177.584 0.070 0.000 1.175 61 A CA 1.404 53.445 52.037 0.006 0.000 0.628 61 A CB -1.007 17.977 19.000 -0.026 0.000 0.814 61 A HN 0.362 nan 8.150 nan 0.000 0.444 62 V N -0.143 119.733 119.914 -0.062 0.000 2.295 62 V HA -0.262 3.858 4.120 0.000 0.000 0.246 62 V C 2.617 178.565 176.094 -0.244 0.000 1.049 62 V CA 2.268 64.469 62.300 -0.166 0.000 1.024 62 V CB -0.799 30.931 31.823 -0.155 0.000 0.648 62 V HN 0.529 nan 8.190 nan 0.000 0.447 63 R N -0.009 120.385 120.500 -0.176 0.000 2.120 63 R HA -0.085 4.255 4.340 0.000 0.000 0.234 63 R C 2.395 178.647 176.300 -0.081 0.000 1.123 63 R CA 1.360 57.379 56.100 -0.135 0.000 0.975 63 R CB -0.525 29.711 30.300 -0.106 0.000 0.866 63 R HN 0.549 nan 8.270 nan 0.000 0.446 64 A N 1.103 123.916 122.820 -0.011 0.000 1.898 64 A HA -0.141 4.179 4.320 0.000 0.000 0.216 64 A C 2.047 179.647 177.584 0.026 0.000 1.181 64 A CA 0.939 53.016 52.037 0.067 0.000 0.620 64 A CB -0.416 18.699 19.000 0.192 0.000 0.819 64 A HN 0.230 nan 8.150 nan 0.000 0.442 65 L N -0.080 121.129 121.223 -0.024 0.000 2.017 65 L HA -0.061 4.279 4.340 0.000 0.000 0.208 65 L C 2.664 179.390 176.870 -0.241 0.000 1.073 65 L CA 2.274 56.941 54.840 -0.288 0.000 0.745 65 L CB -0.818 41.048 42.059 -0.323 0.000 0.894 65 L HN 0.334 nan 8.230 nan 0.000 0.432 66 A N -0.546 122.103 122.820 -0.284 0.000 1.940 66 A HA -0.121 4.199 4.320 0.000 0.000 0.219 66 A C 2.381 179.923 177.584 -0.070 0.000 1.176 66 A CA 1.792 53.718 52.037 -0.186 0.000 0.631 66 A CB -1.106 17.767 19.000 -0.211 0.000 0.814 66 A HN 0.589 nan 8.150 nan 0.000 0.446 67 A N -0.305 122.476 122.820 -0.065 0.000 2.067 67 A HA 0.186 4.506 4.320 0.000 0.000 0.217 67 A C 1.899 179.472 177.584 -0.020 0.000 1.156 67 A CA 1.334 53.358 52.037 -0.022 0.000 0.683 67 A CB -0.473 18.525 19.000 -0.004 0.000 0.808 67 A HN 1.022 nan 8.150 nan 0.000 0.455 68 L N -2.315 118.877 121.223 -0.052 0.000 2.529 68 L HA 0.412 4.752 4.340 0.000 0.000 0.223 68 L C 0.426 177.266 176.870 -0.050 0.000 1.113 68 L CA 0.414 55.224 54.840 -0.051 0.000 0.861 68 L CB -0.705 41.301 42.059 -0.089 0.000 1.012 68 L HN 0.109 nan 8.230 nan 0.000 0.461 69 L N 1.361 122.557 121.223 -0.046 0.000 2.417 69 L HA 0.375 4.715 4.340 0.000 0.000 0.268 69 L C -1.813 175.059 176.870 0.003 0.000 1.158 69 L CA -1.875 52.954 54.840 -0.018 0.000 0.819 69 L CB 0.098 42.164 42.059 0.013 0.000 1.112 69 L HN -0.050 nan 8.230 nan 0.000 0.458 70 P HA -0.005 nan 4.420 nan 0.000 0.266 70 P C -0.729 176.583 177.300 0.020 0.000 1.193 70 P CA -0.001 63.106 63.100 0.012 0.000 0.770 70 P CB 0.393 32.099 31.700 0.010 0.000 0.836 71 E N 1.649 121.861 120.200 0.020 0.000 2.390 71 E HA 0.164 4.514 4.350 0.000 0.000 0.261 71 E C 0.378 176.993 176.600 0.024 0.000 1.076 71 E CA -0.336 56.078 56.400 0.024 0.000 0.905 71 E CB 0.409 30.122 29.700 0.021 0.000 0.984 71 E HN 0.413 nan 8.360 nan 0.000 0.427 72 I N -0.947 119.640 120.570 0.029 0.000 2.566 72 I HA 0.274 4.444 4.170 0.000 0.000 0.303 72 I C 0.276 176.404 176.117 0.020 0.000 0.983 72 I CA -0.953 60.363 61.300 0.026 0.000 1.235 72 I CB 1.254 39.275 38.000 0.034 0.000 1.386 72 I HN 0.349 nan 8.210 nan 0.000 0.494 73 E N 5.021 125.230 120.200 0.015 0.000 2.249 73 E HA 0.718 5.068 4.350 0.000 0.000 0.280 73 E C -1.207 175.399 176.600 0.009 0.000 1.016 73 E CA -0.666 55.740 56.400 0.010 0.000 0.830 73 E CB 1.832 31.536 29.700 0.007 0.000 1.081 73 E HN 0.941 nan 8.360 nan 0.000 0.395 74 A N 2.837 125.660 122.820 0.006 0.000 2.608 74 A HA 0.397 4.717 4.320 0.000 0.000 0.292 74 A C -0.988 176.593 177.584 -0.004 0.000 1.066 74 A CA -0.781 51.257 52.037 0.002 0.000 0.676 74 A CB 1.311 20.316 19.000 0.007 0.000 1.277 74 A HN 0.359 nan 8.150 nan 0.000 0.413 75 V N 2.349 122.255 119.914 -0.012 0.000 2.485 75 V HA 0.000 4.120 4.120 0.000 0.000 0.287 75 V C 1.786 177.871 176.094 -0.015 0.000 1.022 75 V CA 1.173 63.462 62.300 -0.018 0.000 1.067 75 V CB 0.537 32.341 31.823 -0.031 0.000 0.967 75 V HN 1.172 nan 8.190 nan 0.000 0.479 76 E N 4.633 124.827 120.200 -0.011 0.000 2.108 76 E HA -0.239 4.112 4.350 0.000 0.000 0.203 76 E C 1.910 178.505 176.600 -0.009 0.000 1.022 76 E CA 1.890 58.286 56.400 -0.007 0.000 0.823 76 E CB -0.180 29.518 29.700 -0.005 0.000 0.744 76 E HN 0.904 nan 8.360 nan 0.000 0.456 77 G N -0.075 108.716 108.800 -0.015 0.000 2.985 77 G HA2 -0.053 3.907 3.960 0.000 0.000 0.209 77 G HA3 -0.053 3.907 3.960 0.000 0.000 0.209 77 G C 0.038 174.923 174.900 -0.025 0.000 1.165 77 G CA 0.011 45.101 45.100 -0.016 0.000 0.776 77 G HN 0.348 nan 8.290 nan 0.000 0.541 78 C N 2.670 121.949 119.300 -0.034 0.000 2.566 78 C HA 0.367 4.827 4.460 0.000 0.000 0.393 78 C C 0.140 175.110 174.990 -0.034 0.000 1.309 78 C CA -1.739 57.247 59.018 -0.054 0.000 1.801 78 C CB 1.180 28.881 27.740 -0.065 0.000 2.493 78 C HN 0.317 nan 8.230 nan 0.000 0.575 79 P HA -0.086 nan 4.420 nan 0.000 0.223 79 P C 0.761 178.064 177.300 0.006 0.000 1.151 79 P CA 1.651 64.764 63.100 0.021 0.000 0.787 79 P CB -0.132 31.633 31.700 0.109 0.000 0.788 80 V N -5.347 114.549 119.914 -0.029 0.000 3.214 80 V HA 0.345 4.465 4.120 0.000 0.000 0.330 80 V C 0.388 176.485 176.094 0.004 0.000 1.403 80 V CA -0.220 62.064 62.300 -0.026 0.000 1.143 80 V CB -0.988 30.811 31.823 -0.041 0.000 1.098 80 V HN -0.029 nan 8.190 nan 0.000 0.463 81 S N 0.354 116.052 115.700 -0.003 0.000 3.682 81 S HA -0.186 4.284 4.470 0.000 0.000 0.354 81 S C 0.622 175.224 174.600 0.003 0.000 1.034 81 S CA 0.861 59.064 58.200 0.006 0.000 1.084 81 S CB -2.158 61.057 63.200 0.025 0.000 0.903 81 S HN 0.925 nan 8.310 nan 0.000 0.470 82 S N 2.152 117.841 115.700 -0.017 0.000 2.558 82 S HA 0.117 4.587 4.470 0.000 0.000 0.293 82 S C -0.815 173.779 174.600 -0.011 0.000 1.292 82 S CA -0.699 57.490 58.200 -0.018 0.000 1.063 82 S CB 0.620 63.793 63.200 -0.046 0.000 0.831 82 S HN 0.243 nan 8.310 nan 0.000 0.499 83 P HA -0.055 nan 4.420 nan 0.000 0.220 83 P C 0.237 177.533 177.300 -0.008 0.000 1.148 83 P CA 0.938 64.037 63.100 -0.002 0.000 0.803 83 P CB 0.068 31.770 31.700 0.002 0.000 0.782 84 N N -4.552 114.139 118.700 -0.015 0.000 2.927 84 N HA 0.081 4.821 4.740 0.000 0.000 0.248 84 N C 0.266 175.759 175.510 -0.029 0.000 1.443 84 N CA -0.588 52.451 53.050 -0.018 0.000 0.870 84 N CB 1.070 39.548 38.487 -0.014 0.000 1.444 84 N HN -0.417 nan 8.380 nan 0.000 0.519 85 V N 0.924 120.821 119.914 -0.029 0.000 2.380 85 V HA -0.246 3.874 4.120 0.000 0.000 0.251 85 V C 1.972 178.040 176.094 -0.043 0.000 1.063 85 V CA 2.094 64.371 62.300 -0.038 0.000 1.055 85 V CB -0.920 30.884 31.823 -0.031 0.000 0.657 85 V HN 0.676 nan 8.190 nan 0.000 0.455 86 E N -0.442 119.738 120.200 -0.033 0.000 2.204 86 E HA -0.136 4.214 4.350 0.000 0.000 0.195 86 E C 1.931 178.509 176.600 -0.038 0.000 0.990 86 E CA 1.133 57.514 56.400 -0.032 0.000 0.821 86 E CB -0.302 29.385 29.700 -0.022 0.000 0.750 86 E HN 0.571 nan 8.360 nan 0.000 0.477 87 M N -0.041 119.536 119.600 -0.039 0.000 2.495 87 M HA 0.159 4.639 4.480 0.000 0.000 0.237 87 M C -0.044 176.214 176.300 -0.070 0.000 1.131 87 M CA -0.030 55.246 55.300 -0.039 0.000 1.032 87 M CB 0.369 32.957 32.600 -0.021 0.000 1.513 87 M HN -0.053 nan 8.290 nan 0.000 0.488 88 I N 2.469 122.981 120.570 -0.097 0.000 2.587 88 I HA 0.038 4.208 4.170 0.000 0.000 0.284 88 I C -1.944 174.033 176.117 -0.232 0.000 1.134 88 I CA -1.641 59.559 61.300 -0.165 0.000 1.410 88 I CB 0.025 37.932 38.000 -0.156 0.000 1.392 88 I HN -0.162 nan 8.210 nan 0.000 0.545 89 P HA -0.012 nan 4.420 nan 0.000 0.266 89 P C 0.107 177.091 177.300 -0.527 0.000 1.195 89 P CA -0.076 62.721 63.100 -0.505 0.000 0.768 89 P CB 0.534 31.666 31.700 -0.947 0.000 0.838 90 D N 1.594 121.830 120.400 -0.273 0.000 2.178 90 D HA -0.136 4.504 4.640 0.000 0.000 0.201 90 D C 1.692 177.950 176.300 -0.070 0.000 0.980 90 D CA 1.164 55.089 54.000 -0.125 0.000 0.842 90 D CB -0.274 40.521 40.800 -0.008 0.000 0.948 90 D HN 0.631 nan 8.370 nan 0.000 0.472 91 W N 1.317 122.633 121.300 0.027 0.000 2.595 91 W HA 0.315 4.975 4.660 -0.000 0.000 0.257 91 W C 0.419 176.991 176.519 0.087 0.000 1.267 91 W CA -0.098 57.280 57.345 0.055 0.000 1.300 91 W CB -0.480 29.007 29.460 0.045 0.000 1.120 91 W HN -0.186 nan 8.180 nan 0.000 0.618 92 A N 1.856 124.368 122.820 -0.513 0.000 2.354 92 A HA 0.492 4.812 4.320 0.000 0.000 0.269 92 A C -0.382 177.111 177.584 -0.151 0.000 1.109 92 A CA 0.084 51.859 52.037 -0.436 0.000 0.800 92 A CB 0.558 19.012 19.000 -0.909 0.000 1.045 92 A HN 0.069 nan 8.150 nan 0.000 0.489 93 T N 2.414 116.947 114.554 -0.035 0.000 2.893 93 T HA 0.473 4.823 4.350 0.000 0.000 0.324 93 T C -0.739 173.944 174.700 -0.028 0.000 1.082 93 T CA -0.125 61.966 62.100 -0.015 0.000 0.983 93 T CB 0.313 69.202 68.868 0.035 0.000 1.005 93 T HN 0.410 nan 8.240 nan 0.000 0.475 94 V N 6.025 125.908 119.914 -0.052 0.000 2.384 94 V HA 0.382 4.502 4.120 0.000 0.000 0.287 94 V C 0.827 176.904 176.094 -0.029 0.000 1.020 94 V CA -0.546 61.728 62.300 -0.044 0.000 0.850 94 V CB 1.580 33.363 31.823 -0.067 0.000 0.987 94 V HN 0.811 nan 8.190 nan 0.000 0.436 95 L N 2.072 123.284 121.223 -0.018 0.000 2.200 95 L HA 0.165 4.505 4.340 0.000 0.000 0.200 95 L C 1.189 178.051 176.870 -0.013 0.000 1.072 95 L CA 0.548 55.380 54.840 -0.012 0.000 0.787 95 L CB 0.029 42.084 42.059 -0.006 0.000 0.957 95 L HN 0.566 nan 8.230 nan 0.000 0.459 96 S N 0.670 116.362 115.700 -0.013 0.000 2.701 96 S HA 0.068 4.538 4.470 0.000 0.000 0.317 96 S C 1.202 175.792 174.600 -0.016 0.000 1.149 96 S CA -0.098 58.095 58.200 -0.012 0.000 1.052 96 S CB 0.389 63.584 63.200 -0.008 0.000 1.257 96 S HN 0.393 nan 8.310 nan 0.000 0.532 97 T N -0.366 114.177 114.554 -0.017 0.000 3.129 97 T HA 0.098 4.448 4.350 0.000 0.000 0.251 97 T C 0.359 175.049 174.700 -0.016 0.000 1.117 97 T CA -0.228 61.860 62.100 -0.020 0.000 1.034 97 T CB -0.488 68.367 68.868 -0.021 0.000 0.968 97 T HN 0.431 nan 8.240 nan 0.000 0.526 98 N N 1.075 119.769 118.700 -0.012 0.000 2.492 98 N HA 0.313 5.053 4.740 0.000 0.000 0.262 98 N C -0.757 174.748 175.510 -0.008 0.000 1.202 98 N CA -0.420 52.624 53.050 -0.008 0.000 0.926 98 N CB 0.901 39.384 38.487 -0.006 0.000 1.078 98 N HN 0.071 nan 8.380 nan 0.000 0.454 99 V N 4.673 124.583 119.914 -0.007 0.000 2.498 99 V HA 0.333 4.453 4.120 0.000 0.000 0.279 99 V C 0.593 176.687 176.094 -0.001 0.000 1.048 99 V CA -0.159 62.138 62.300 -0.005 0.000 0.967 99 V CB 0.234 32.054 31.823 -0.005 0.000 0.988 99 V HN 0.495 nan 8.190 nan 0.000 0.473 100 I N 2.284 122.855 120.570 0.001 0.000 3.322 100 I HA 0.765 4.935 4.170 0.000 0.000 0.313 100 I C -0.623 175.498 176.117 0.007 0.000 1.129 100 I CA -1.386 59.916 61.300 0.004 0.000 0.963 100 I CB 2.283 40.285 38.000 0.004 0.000 1.273 100 I HN 0.276 nan 8.210 nan 0.000 0.473 101 R N 2.279 122.784 120.500 0.009 0.000 2.460 101 R HA 0.587 4.927 4.340 0.000 0.000 0.303 101 R C -1.139 175.170 176.300 0.015 0.000 0.968 101 R CA -0.643 55.465 56.100 0.012 0.000 0.889 101 R CB 1.895 32.203 30.300 0.012 0.000 1.123 101 R HN 0.828 nan 8.270 nan 0.000 0.455 102 K N 1.453 121.865 120.400 0.019 0.000 2.533 102 K HA 0.588 4.908 4.320 0.000 0.000 0.272 102 K C -2.878 173.739 176.600 0.028 0.000 0.985 102 K CA -1.910 54.390 56.287 0.022 0.000 0.876 102 K CB 2.477 34.989 32.500 0.021 0.000 1.452 102 K HN 0.168 nan 8.250 nan 0.000 0.439 103 P HA -0.002 nan 4.420 nan 0.000 0.272 103 P C -0.480 176.850 177.300 0.049 0.000 1.223 103 P CA -0.006 63.115 63.100 0.035 0.000 0.784 103 P CB 0.381 32.099 31.700 0.031 0.000 0.923 104 T N 4.961 119.553 114.554 0.063 0.000 2.867 104 T HA 0.142 4.492 4.350 0.000 0.000 0.297 104 T C -1.718 173.048 174.700 0.110 0.000 0.989 104 T CA -0.346 61.816 62.100 0.103 0.000 1.159 104 T CB -0.625 68.330 68.868 0.145 0.000 0.928 104 T HN 0.419 nan 8.240 nan 0.000 0.538 105 P HA 0.333 nan 4.420 nan 0.000 0.275 105 P C -1.083 176.307 177.300 0.149 0.000 1.228 105 P CA -0.419 62.743 63.100 0.103 0.000 0.786 105 P CB 0.838 32.584 31.700 0.076 0.000 0.927 106 V N 3.189 123.164 119.914 0.101 0.000 2.483 106 V HA 0.253 4.373 4.120 0.000 0.000 0.297 106 V C 0.087 176.227 176.094 0.077 0.000 1.027 106 V CA -0.673 61.697 62.300 0.116 0.000 0.855 106 V CB 2.142 33.991 31.823 0.043 0.000 0.995 106 V HN 0.276 nan 8.190 nan 0.000 0.424 107 V N 3.663 123.624 119.914 0.079 0.000 2.448 107 V HA 0.454 4.574 4.120 0.000 0.000 0.295 107 V C -0.510 175.626 176.094 0.070 0.000 1.025 107 V CA -0.741 61.581 62.300 0.038 0.000 0.859 107 V CB 1.993 33.800 31.823 -0.025 0.000 0.988 107 V HN 0.904 nan 8.190 nan 0.000 0.431 108 D N 3.741 124.185 120.400 0.074 0.000 2.210 108 D HA 0.386 5.026 4.640 0.000 0.000 0.249 108 D C -0.470 175.857 176.300 0.045 0.000 1.078 108 D CA -0.380 53.690 54.000 0.116 0.000 0.875 108 D CB 1.526 42.402 40.800 0.127 0.000 1.175 108 D HN 0.264 nan 8.370 nan 0.000 0.440 109 L N 5.042 126.278 121.223 0.021 0.000 2.321 109 L HA 0.393 4.733 4.340 0.000 0.000 0.272 109 L C -2.440 174.419 176.870 -0.020 0.000 1.050 109 L CA -1.948 52.878 54.840 -0.023 0.000 0.893 109 L CB 0.328 42.355 42.059 -0.054 0.000 1.272 109 L HN 0.304 nan 8.230 nan 0.000 0.435 110 P HA 0.099 nan 4.420 nan 0.000 0.275 110 P C -0.074 177.218 177.300 -0.014 0.000 1.228 110 P CA -0.634 62.464 63.100 -0.002 0.000 0.786 110 P CB 1.595 33.297 31.700 0.005 0.000 0.927 111 L N 1.529 122.745 121.223 -0.012 0.000 2.483 111 L HA 0.238 4.578 4.340 0.000 0.000 0.276 111 L C 1.445 178.309 176.870 -0.010 0.000 1.213 111 L CA 1.416 56.247 54.840 -0.014 0.000 0.843 111 L CB -0.474 41.580 42.059 -0.008 0.000 1.107 111 L HN 0.851 nan 8.230 nan 0.000 0.487 112 G N 2.955 111.748 108.800 -0.011 0.000 2.179 112 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 112 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 112 G C 0.161 175.056 174.900 -0.009 0.000 0.977 112 G CA 0.167 45.263 45.100 -0.006 0.000 0.641 112 G HN 0.754 nan 8.290 nan 0.000 0.533 113 V N 2.259 122.163 119.914 -0.017 0.000 2.673 113 V HA 0.520 4.640 4.120 0.000 0.000 0.303 113 V C 1.173 177.255 176.094 -0.020 0.000 1.046 113 V CA 0.682 62.970 62.300 -0.019 0.000 1.126 113 V CB 1.149 32.956 31.823 -0.026 0.000 0.934 113 V HN 1.423 nan 8.190 nan 0.000 0.487 114 S N 3.781 119.472 115.700 -0.014 0.000 2.592 114 S HA 0.214 4.684 4.470 0.000 0.000 0.271 114 S C 0.999 175.592 174.600 -0.011 0.000 1.326 114 S CA 0.359 58.556 58.200 -0.006 0.000 1.024 114 S CB 1.194 64.392 63.200 -0.003 0.000 0.921 114 S HN 0.931 nan 8.310 nan 0.000 0.527 115 E N 1.014 121.217 120.200 0.005 0.000 2.085 115 E HA -0.239 4.111 4.350 0.000 0.000 0.194 115 E C 0.761 177.363 176.600 0.004 0.000 0.994 115 E CA 1.734 58.138 56.400 0.007 0.000 0.801 115 E CB -0.196 29.538 29.700 0.056 0.000 0.743 115 E HN 0.781 nan 8.360 nan 0.000 0.453 116 D N -0.127 120.273 120.400 -0.001 0.000 2.178 116 D HA -0.122 4.518 4.640 0.000 0.000 0.201 116 D C 1.846 178.118 176.300 -0.047 0.000 0.980 116 D CA 0.837 54.823 54.000 -0.022 0.000 0.842 116 D CB -0.101 40.680 40.800 -0.032 0.000 0.948 116 D HN 0.173 nan 8.370 nan 0.000 0.472 117 R N -0.012 120.465 120.500 -0.039 0.000 2.193 117 R HA 0.036 4.376 4.340 0.000 0.000 0.213 117 R C 2.030 178.308 176.300 -0.037 0.000 1.055 117 R CA 0.196 56.268 56.100 -0.046 0.000 0.995 117 R CB 0.199 30.477 30.300 -0.037 0.000 0.893 117 R HN 0.113 nan 8.270 nan 0.000 0.459 118 V N 0.403 120.301 119.914 -0.026 0.000 2.300 118 V HA -0.142 3.978 4.120 0.000 0.000 0.241 118 V C 2.206 178.305 176.094 0.009 0.000 1.034 118 V CA 1.667 63.955 62.300 -0.021 0.000 1.021 118 V CB 0.068 31.874 31.823 -0.028 0.000 0.662 118 V HN 0.215 nan 8.190 nan 0.000 0.458 119 V N -1.744 118.187 119.914 0.028 0.000 3.354 119 V HA 0.637 4.757 4.120 0.000 0.000 0.258 119 V C 0.918 177.096 176.094 0.140 0.000 1.159 119 V CA 0.545 62.895 62.300 0.084 0.000 1.125 119 V CB -0.676 31.190 31.823 0.071 0.000 0.774 119 V HN 0.911 nan 8.190 nan 0.000 0.464 120 G N -0.527 108.283 108.800 0.017 0.000 2.663 120 G HA2 0.495 4.455 3.960 0.000 0.000 0.686 120 G HA3 0.495 4.455 3.960 0.000 0.000 0.686 120 G C -0.592 174.199 174.900 -0.180 0.000 1.246 120 G CA -0.245 44.743 45.100 -0.187 0.000 0.795 120 G HN 1.895 nan 8.290 nan 0.000 0.627 121 A N -0.035 122.502 122.820 -0.471 0.000 2.594 121 A HA 0.889 5.209 4.320 0.000 0.000 0.295 121 A C -0.658 176.783 177.584 -0.237 0.000 1.071 121 A CA -0.149 51.781 52.037 -0.179 0.000 0.685 121 A CB 1.891 20.836 19.000 -0.092 0.000 1.285 121 A HN 2.338 nan 8.150 nan 0.000 0.405 122 L N 1.391 122.641 121.223 0.046 0.000 2.319 122 L HA 0.337 4.677 4.340 0.000 0.000 0.280 122 L C 0.253 177.127 176.870 0.006 0.000 1.099 122 L CA 0.037 54.925 54.840 0.080 0.000 0.828 122 L CB 0.819 42.965 42.059 0.144 0.000 1.150 122 L HN 0.686 nan 8.230 nan 0.000 0.442 123 D N 5.315 125.710 120.400 -0.008 0.000 2.545 123 D HA -0.040 4.600 4.640 0.000 0.000 0.227 123 D C 1.569 177.876 176.300 0.012 0.000 1.150 123 D CA -0.130 53.864 54.000 -0.010 0.000 1.046 123 D CB 0.248 41.040 40.800 -0.013 0.000 1.098 123 D HN 0.680 nan 8.370 nan 0.000 0.502 124 I N 1.110 121.688 120.570 0.014 0.000 2.367 124 I HA -0.342 3.828 4.170 0.000 0.000 0.256 124 I C 1.755 177.882 176.117 0.016 0.000 1.132 124 I CA 1.405 62.716 61.300 0.018 0.000 1.397 124 I CB -0.388 37.620 38.000 0.013 0.000 1.074 124 I HN 0.176 nan 8.210 nan 0.000 0.435 125 E N 1.652 121.859 120.200 0.011 0.000 2.028 125 E HA -0.234 4.116 4.350 0.000 0.000 0.190 125 E C 2.274 178.883 176.600 0.015 0.000 0.984 125 E CA 1.403 57.810 56.400 0.010 0.000 0.800 125 E CB -0.673 29.030 29.700 0.006 0.000 0.758 125 E HN 0.652 nan 8.360 nan 0.000 0.448 126 R N 0.730 121.240 120.500 0.018 0.000 2.275 126 R HA 0.115 4.455 4.340 0.000 0.000 0.199 126 R C 2.138 178.459 176.300 0.034 0.000 0.989 126 R CA 0.718 56.833 56.100 0.024 0.000 1.016 126 R CB -0.034 30.281 30.300 0.024 0.000 0.918 126 R HN 0.195 nan 8.270 nan 0.000 0.473 127 A N 1.450 124.291 122.820 0.036 0.000 1.930 127 A HA -0.126 4.194 4.320 0.000 0.000 0.217 127 A C 2.048 179.654 177.584 0.036 0.000 1.175 127 A CA 1.270 53.334 52.037 0.045 0.000 0.627 127 A CB -0.487 18.540 19.000 0.046 0.000 0.815 127 A HN 0.554 nan 8.150 nan 0.000 0.443 128 I N -2.597 117.989 120.570 0.028 0.000 2.617 128 I HA -0.086 4.084 4.170 0.000 0.000 0.256 128 I C 2.027 178.158 176.117 0.023 0.000 1.167 128 I CA 1.564 62.878 61.300 0.023 0.000 1.469 128 I CB -0.300 37.710 38.000 0.018 0.000 1.098 128 I HN 0.123 nan 8.210 nan 0.000 0.436 129 S N 1.109 116.823 115.700 0.024 0.000 2.380 129 S HA -0.051 4.419 4.470 0.000 0.000 0.217 129 S C 0.912 175.528 174.600 0.027 0.000 1.036 129 S CA 1.272 59.485 58.200 0.023 0.000 1.050 129 S CB -0.184 63.030 63.200 0.023 0.000 1.016 129 S HN 0.325 nan 8.310 nan 0.000 0.419 130 K N 1.286 121.707 120.400 0.034 0.000 2.756 130 K HA 0.377 4.697 4.320 0.000 0.000 0.218 130 K C 0.586 177.218 176.600 0.053 0.000 1.057 130 K CA -0.014 56.296 56.287 0.039 0.000 1.056 130 K CB 0.690 33.213 32.500 0.037 0.000 1.235 130 K HN 0.340 nan 8.250 nan 0.000 0.547 131 G N 2.045 110.876 108.800 0.052 0.000 3.212 131 G HA2 -0.369 3.591 3.960 0.000 0.000 1.000 131 G HA3 -0.369 3.591 3.960 0.000 0.000 1.000 131 G C 1.033 175.990 174.900 0.095 0.000 1.027 131 G CA 1.093 46.232 45.100 0.064 0.000 0.776 131 G HN 0.774 nan 8.290 nan 0.000 1.100 132 E N -0.961 119.301 120.200 0.104 0.000 2.370 132 E HA -0.342 4.008 4.350 0.000 0.000 0.232 132 E C 2.087 178.830 176.600 0.239 0.000 1.117 132 E CA 2.116 58.609 56.400 0.154 0.000 0.963 132 E CB -0.111 29.681 29.700 0.153 0.000 0.810 132 E HN 0.350 nan 8.360 nan 0.000 0.464 133 K N -0.782 119.738 120.400 0.201 0.000 2.574 133 K HA -0.042 4.278 4.320 0.000 0.000 0.193 133 K C 1.287 178.014 176.600 0.211 0.000 1.035 133 K CA 0.805 57.227 56.287 0.225 0.000 0.982 133 K CB 0.078 32.663 32.500 0.141 0.000 0.795 133 K HN 0.250 nan 8.250 nan 0.000 0.491 134 A N 0.395 123.323 122.820 0.179 0.000 2.275 134 A HA 0.044 4.364 4.320 0.000 0.000 0.212 134 A C 0.431 178.092 177.584 0.129 0.000 1.201 134 A CA -0.446 51.667 52.037 0.126 0.000 0.843 134 A CB -0.323 18.729 19.000 0.086 0.000 0.873 134 A HN 0.208 nan 8.150 nan 0.000 0.492 135 F N 1.606 121.572 119.950 0.026 0.000 2.538 135 F HA 0.296 4.823 4.527 0.000 0.000 0.371 135 F C 0.074 175.834 175.800 -0.066 0.000 1.087 135 F CA -0.283 57.657 58.000 -0.100 0.000 1.250 135 F CB 0.653 39.453 39.000 -0.334 0.000 1.110 135 F HN 0.027 nan 8.300 nan 0.000 0.570 136 E N 8.641 128.307 120.200 -0.889 0.000 2.063 136 E HA 0.240 4.590 4.350 0.000 0.000 0.265 136 E C -2.383 173.628 176.600 -0.981 0.000 0.919 136 E CA -2.259 53.756 56.400 -0.643 0.000 0.756 136 E CB 0.802 30.289 29.700 -0.355 0.000 1.120 136 E HN 0.364 nan 8.360 nan 0.000 0.414 137 P HA 0.040 nan 4.420 nan 0.000 0.268 137 P C 0.161 177.349 177.300 -0.188 0.000 1.208 137 P CA 0.054 62.960 63.100 -0.323 0.000 0.777 137 P CB 1.286 33.038 31.700 0.088 0.000 0.875 138 G N 0.560 109.321 108.800 -0.064 0.000 3.212 138 G HA2 0.364 4.324 3.960 0.000 0.000 0.188 138 G HA3 0.364 4.324 3.960 0.000 0.000 0.188 138 G C 1.013 175.911 174.900 -0.005 0.000 1.254 138 G CA -0.792 44.283 45.100 -0.043 0.000 0.957 138 G HN 0.376 nan 8.290 nan 0.000 0.596 139 L N -0.459 120.754 121.223 -0.017 0.000 2.079 139 L HA -0.075 4.265 4.340 0.000 0.000 0.210 139 L C 2.830 179.670 176.870 -0.051 0.000 1.081 139 L CA 0.471 55.288 54.840 -0.038 0.000 0.752 139 L CB -0.427 41.597 42.059 -0.059 0.000 0.896 139 L HN 0.228 nan 8.230 nan 0.000 0.433 140 L N 0.093 121.314 121.223 -0.003 0.000 2.079 140 L HA -0.175 4.165 4.340 0.000 0.000 0.210 140 L C 2.742 179.707 176.870 0.158 0.000 1.081 140 L CA 1.975 56.839 54.840 0.041 0.000 0.752 140 L CB -1.098 41.062 42.059 0.169 0.000 0.896 140 L HN 0.185 nan 8.230 nan 0.000 0.433 141 A N -0.886 122.015 122.820 0.135 0.000 1.898 141 A HA -0.196 4.124 4.320 0.000 0.000 0.216 141 A C 2.450 180.037 177.584 0.006 0.000 1.181 141 A CA 1.458 53.477 52.037 -0.029 0.000 0.620 141 A CB -0.405 18.539 19.000 -0.093 0.000 0.819 141 A HN 0.368 nan 8.150 nan 0.000 0.442 142 R N -0.632 119.870 120.500 0.003 0.000 2.115 142 R HA -0.009 4.331 4.340 0.000 0.000 0.230 142 R C 2.218 178.519 176.300 0.001 0.000 1.111 142 R CA 1.040 57.141 56.100 0.001 0.000 0.976 142 R CB -0.336 29.959 30.300 -0.008 0.000 0.870 142 R HN 0.494 nan 8.270 nan 0.000 0.445 143 A N 1.204 123.997 122.820 -0.046 0.000 2.167 143 A HA -0.069 4.251 4.320 0.000 0.000 0.214 143 A C 0.702 178.323 177.584 0.062 0.000 1.151 143 A CA -0.049 51.935 52.037 -0.088 0.000 0.735 143 A CB -0.423 18.311 19.000 -0.443 0.000 0.802 143 A HN 0.222 nan 8.150 nan 0.000 0.467 144 N N 0.794 119.568 118.700 0.124 0.000 2.411 144 N HA 0.026 4.766 4.740 0.000 0.000 0.261 144 N C 0.407 175.997 175.510 0.134 0.000 1.248 144 N CA 0.561 53.726 53.050 0.191 0.000 0.885 144 N CB -0.185 38.409 38.487 0.178 0.000 1.062 144 N HN 0.349 nan 8.380 nan 0.000 0.471 145 R N 0.138 120.716 120.500 0.129 0.000 3.872 145 R HA -0.158 4.182 4.340 0.000 0.000 0.341 145 R C 0.407 176.760 176.300 0.088 0.000 1.172 145 R CA 0.824 56.973 56.100 0.081 0.000 0.901 145 R CB -2.091 28.249 30.300 0.067 0.000 1.422 145 R HN 0.729 nan 8.270 nan 0.000 0.523 146 G N -1.117 107.748 108.800 0.109 0.000 3.039 146 G HA2 0.575 4.535 3.960 0.000 0.000 0.202 146 G HA3 0.575 4.535 3.960 0.000 0.000 0.202 146 G C -1.599 173.338 174.900 0.061 0.000 1.151 146 G CA -0.606 44.589 45.100 0.159 0.000 0.836 146 G HN 0.031 nan 8.290 nan 0.000 0.598 147 Y N -0.996 119.378 120.300 0.123 0.000 2.485 147 Y HA 0.723 5.273 4.550 -0.000 0.000 0.345 147 Y C -0.543 175.398 175.900 0.069 0.000 0.998 147 Y CA -0.808 57.383 58.100 0.150 0.000 1.059 147 Y CB 2.379 40.915 38.460 0.126 0.000 1.234 147 Y HN 0.414 nan 8.280 nan 0.000 0.461 148 L N 3.734 125.080 121.223 0.205 0.000 2.343 148 L HA 0.479 4.819 4.340 0.000 0.000 0.278 148 L C -1.895 175.086 176.870 0.186 0.000 0.996 148 L CA -0.787 54.064 54.840 0.018 0.000 0.831 148 L CB 0.632 42.477 42.059 -0.358 0.000 1.232 148 L HN 0.590 nan 8.230 nan 0.000 0.413 149 Y N 5.740 126.076 120.300 0.059 0.000 2.331 149 Y HA 0.696 5.246 4.550 -0.000 0.000 0.338 149 Y C -0.835 175.087 175.900 0.037 0.000 0.992 149 Y CA -0.847 57.294 58.100 0.068 0.000 1.121 149 Y CB 1.226 39.720 38.460 0.056 0.000 1.184 149 Y HN 0.533 nan 8.280 nan 0.000 0.469 150 I N 6.511 126.678 120.570 -0.671 0.000 2.390 150 I HA 0.168 4.338 4.170 0.000 0.000 0.283 150 I C 0.200 175.868 176.117 -0.748 0.000 1.016 150 I CA -0.362 60.649 61.300 -0.482 0.000 1.151 150 I CB 1.577 39.447 38.000 -0.216 0.000 1.293 150 I HN 0.678 nan 8.210 nan 0.000 0.458 151 D N 4.180 124.285 120.400 -0.491 0.000 2.144 151 D HA -0.103 4.537 4.640 0.000 0.000 0.200 151 D C 0.421 176.641 176.300 -0.132 0.000 0.978 151 D CA 1.558 55.416 54.000 -0.238 0.000 0.833 151 D CB 0.489 41.338 40.800 0.083 0.000 0.961 151 D HN 0.532 nan 8.370 nan 0.000 0.470 152 E N -0.362 119.773 120.200 -0.108 0.000 3.786 152 E HA 0.129 4.479 4.350 0.000 0.000 0.215 152 E C 0.263 176.826 176.600 -0.062 0.000 1.188 152 E CA -0.317 56.047 56.400 -0.060 0.000 1.248 152 E CB 0.519 30.204 29.700 -0.025 0.000 1.260 152 E HN 0.167 nan 8.360 nan 0.000 0.426 153 C N 1.829 121.076 119.300 -0.089 0.000 2.401 153 C HA -0.178 4.282 4.460 0.000 0.000 0.276 153 C C 2.047 177.028 174.990 -0.015 0.000 1.233 153 C CA 1.798 60.784 59.018 -0.054 0.000 1.753 153 C CB -1.010 26.686 27.740 -0.072 0.000 2.029 153 C HN 0.744 nan 8.230 nan 0.000 0.478 154 N N -0.059 118.634 118.700 -0.013 0.000 2.571 154 N HA -0.072 4.668 4.740 0.000 0.000 0.189 154 N C 0.925 176.444 175.510 0.014 0.000 1.154 154 N CA 0.481 53.541 53.050 0.015 0.000 0.907 154 N CB -0.086 38.421 38.487 0.034 0.000 0.977 154 N HN 0.362 nan 8.380 nan 0.000 0.449 155 L N 0.052 121.276 121.223 0.003 0.000 2.664 155 L HA 0.331 4.671 4.340 0.000 0.000 0.233 155 L C 0.258 177.129 176.870 0.001 0.000 1.113 155 L CA -0.095 54.748 54.840 0.004 0.000 0.896 155 L CB -0.143 41.916 42.059 -0.000 0.000 1.163 155 L HN 0.221 nan 8.230 nan 0.000 0.497 156 L N 0.397 121.617 121.223 -0.005 0.000 2.452 156 L HA 0.135 4.475 4.340 0.000 0.000 0.267 156 L C 0.549 177.413 176.870 -0.011 0.000 1.188 156 L CA 0.190 55.019 54.840 -0.018 0.000 0.821 156 L CB 0.308 42.352 42.059 -0.026 0.000 1.102 156 L HN 0.178 nan 8.230 nan 0.000 0.470 157 E N 2.756 122.933 120.200 -0.039 0.000 2.344 157 E HA -0.024 4.326 4.350 0.000 0.000 0.270 157 E C 0.326 176.915 176.600 -0.018 0.000 1.021 157 E CA -0.285 56.111 56.400 -0.007 0.000 0.887 157 E CB 0.530 30.222 29.700 -0.014 0.000 0.997 157 E HN 0.567 nan 8.360 nan 0.000 0.429 158 D N 2.165 122.613 120.400 0.081 0.000 2.154 158 D HA -0.261 4.379 4.640 0.000 0.000 0.190 158 D C 1.732 178.086 176.300 0.089 0.000 1.003 158 D CA 2.092 56.146 54.000 0.090 0.000 0.849 158 D CB -0.367 40.499 40.800 0.110 0.000 0.942 158 D HN 0.710 nan 8.370 nan 0.000 0.446 159 H N -0.670 118.413 119.070 0.022 0.000 2.489 159 H HA -0.003 4.553 4.556 0.000 0.000 0.293 159 H C 1.941 177.280 175.328 0.018 0.000 1.066 159 H CA 0.644 56.702 56.048 0.017 0.000 1.305 159 H CB -0.026 29.743 29.762 0.012 0.000 1.386 159 H HN 0.119 nan 8.280 nan 0.000 0.551 160 I N 0.992 121.309 120.570 -0.422 0.000 2.277 160 I HA -0.141 4.029 4.170 0.000 0.000 0.243 160 I C 2.328 178.386 176.117 -0.098 0.000 1.094 160 I CA 0.600 61.731 61.300 -0.281 0.000 1.393 160 I CB -0.666 37.151 38.000 -0.304 0.000 1.078 160 I HN 0.288 nan 8.210 nan 0.000 0.417 161 V N 1.476 121.356 119.914 -0.058 0.000 2.287 161 V HA -0.318 3.802 4.120 0.000 0.000 0.248 161 V C 2.370 178.468 176.094 0.007 0.000 1.053 161 V CA 2.332 64.636 62.300 0.007 0.000 1.027 161 V CB -0.904 30.953 31.823 0.058 0.000 0.646 161 V HN 0.377 nan 8.190 nan 0.000 0.447 162 D N 0.009 120.418 120.400 0.016 0.000 2.116 162 D HA -0.234 4.406 4.640 0.000 0.000 0.193 162 D C 2.112 178.414 176.300 0.004 0.000 0.998 162 D CA 1.766 55.776 54.000 0.018 0.000 0.836 162 D CB -0.184 40.642 40.800 0.044 0.000 0.951 162 D HN 0.394 nan 8.370 nan 0.000 0.449 163 L N -0.252 120.976 121.223 0.009 0.000 2.046 163 L HA -0.105 4.235 4.340 0.000 0.000 0.208 163 L C 2.334 179.216 176.870 0.021 0.000 1.077 163 L CA 0.971 55.819 54.840 0.013 0.000 0.747 163 L CB -0.179 41.889 42.059 0.015 0.000 0.896 163 L HN 0.200 nan 8.230 nan 0.000 0.432 164 L N -0.659 120.579 121.223 0.025 0.000 2.046 164 L HA -0.248 4.092 4.340 0.000 0.000 0.208 164 L C 2.531 179.424 176.870 0.039 0.000 1.077 164 L CA 1.109 55.997 54.840 0.080 0.000 0.747 164 L CB -0.517 41.581 42.059 0.066 0.000 0.896 164 L HN 0.322 nan 8.230 nan 0.000 0.432 165 L N -0.185 121.004 121.223 -0.055 0.000 2.046 165 L HA -0.253 4.087 4.340 0.000 0.000 0.208 165 L C 2.277 179.074 176.870 -0.122 0.000 1.077 165 L CA 1.511 56.259 54.840 -0.154 0.000 0.747 165 L CB -0.489 41.461 42.059 -0.182 0.000 0.896 165 L HN 0.310 nan 8.230 nan 0.000 0.432 166 D N -0.365 119.995 120.400 -0.068 0.000 2.097 166 D HA -0.164 4.476 4.640 0.000 0.000 0.195 166 D C 2.060 178.317 176.300 -0.072 0.000 0.989 166 D CA 1.265 55.229 54.000 -0.061 0.000 0.827 166 D CB 0.139 40.920 40.800 -0.032 0.000 0.966 166 D HN 0.030 nan 8.370 nan 0.000 0.456 167 V N 0.755 120.649 119.914 -0.033 0.000 2.358 167 V HA -0.142 3.978 4.120 0.000 0.000 0.246 167 V C 2.609 178.588 176.094 -0.191 0.000 1.047 167 V CA 1.601 63.885 62.300 -0.027 0.000 1.035 167 V CB -1.005 30.891 31.823 0.121 0.000 0.658 167 V HN 0.345 nan 8.190 nan 0.000 0.452 168 A N -0.772 121.866 122.820 -0.303 0.000 1.978 168 A HA -0.278 4.042 4.320 0.000 0.000 0.220 168 A C 2.259 179.575 177.584 -0.447 0.000 1.170 168 A CA 2.026 53.632 52.037 -0.719 0.000 0.636 168 A CB -0.428 18.261 19.000 -0.518 0.000 0.810 168 A HN 0.513 nan 8.150 nan 0.000 0.448 169 Q N 0.281 119.920 119.800 -0.268 0.000 2.033 169 Q HA -0.109 4.231 4.340 0.000 0.000 0.196 169 Q C 2.457 178.362 176.000 -0.158 0.000 0.970 169 Q CA 2.142 57.830 55.803 -0.192 0.000 0.828 169 Q CB -0.334 28.320 28.738 -0.140 0.000 0.895 169 Q HN 0.716 nan 8.270 nan 0.000 0.440 170 S N -1.198 114.423 115.700 -0.133 0.000 2.428 170 S HA 0.030 4.500 4.470 0.000 0.000 0.230 170 S C 1.480 176.019 174.600 -0.101 0.000 1.014 170 S CA 1.233 59.374 58.200 -0.098 0.000 0.957 170 S CB -0.260 62.896 63.200 -0.073 0.000 0.784 170 S HN 0.616 nan 8.310 nan 0.000 0.499 171 G N 0.606 109.323 108.800 -0.139 0.000 2.148 171 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 171 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 171 G C -0.198 174.679 174.900 -0.038 0.000 0.981 171 G CA 0.445 45.476 45.100 -0.115 0.000 0.670 171 G HN 0.850 nan 8.290 nan 0.000 0.528 172 E N -0.601 119.576 120.200 -0.039 0.000 2.343 172 E HA 0.500 4.850 4.350 0.000 0.000 0.278 172 E C -1.248 175.307 176.600 -0.075 0.000 0.910 172 E CA -1.016 55.363 56.400 -0.035 0.000 0.757 172 E CB 1.080 30.756 29.700 -0.040 0.000 1.218 172 E HN 0.102 nan 8.360 nan 0.000 0.435 173 N N 2.780 121.369 118.700 -0.186 0.000 2.424 173 N HA 0.338 5.078 4.740 0.000 0.000 0.271 173 N C -1.831 173.502 175.510 -0.295 0.000 0.985 173 N CA -0.344 52.551 53.050 -0.258 0.000 0.921 173 N CB 1.646 39.878 38.487 -0.424 0.000 1.149 173 N HN 0.174 nan 8.380 nan 0.000 0.492 174 V N 3.931 123.739 119.914 -0.176 0.000 2.378 174 V HA 0.372 4.492 4.120 0.000 0.000 0.288 174 V C -0.447 175.563 176.094 -0.139 0.000 1.016 174 V CA -0.794 61.409 62.300 -0.162 0.000 0.840 174 V CB 1.608 33.370 31.823 -0.102 0.000 0.994 174 V HN 0.454 nan 8.190 nan 0.000 0.431 175 V N 4.381 124.180 119.914 -0.190 0.000 2.239 175 V HA 0.341 4.461 4.120 0.000 0.000 0.267 175 V C 0.532 176.552 176.094 -0.122 0.000 1.056 175 V CA -0.332 61.891 62.300 -0.128 0.000 0.830 175 V CB 0.865 32.619 31.823 -0.114 0.000 1.090 175 V HN 0.935 nan 8.190 nan 0.000 0.459 176 E N 3.859 124.014 120.200 -0.075 0.000 2.354 176 E HA 0.271 4.621 4.350 0.000 0.000 0.260 176 E C 0.282 176.862 176.600 -0.032 0.000 1.405 176 E CA -0.148 56.218 56.400 -0.058 0.000 1.728 176 E CB 0.294 29.966 29.700 -0.046 0.000 1.471 176 E HN 0.618 nan 8.360 nan 0.000 0.441 177 R N 0.156 120.642 120.500 -0.024 0.000 2.902 177 R HA 0.281 4.621 4.340 0.000 0.000 0.258 177 R C -0.309 175.992 176.300 0.002 0.000 1.071 177 R CA -0.931 55.167 56.100 -0.004 0.000 1.024 177 R CB 0.945 31.251 30.300 0.011 0.000 1.184 177 R HN 0.085 nan 8.270 nan 0.000 0.492 178 D N 0.044 120.448 120.400 0.007 0.000 2.772 178 D HA -0.177 4.463 4.640 0.000 0.000 0.233 178 D C 0.653 176.958 176.300 0.008 0.000 1.143 178 D CA 1.503 55.510 54.000 0.012 0.000 0.700 178 D CB -1.243 39.571 40.800 0.024 0.000 1.076 178 D HN 1.057 nan 8.370 nan 0.000 0.430 179 G N -0.900 107.900 108.800 0.001 0.000 2.166 179 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 179 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 179 G C 0.231 175.130 174.900 -0.003 0.000 0.986 179 G CA 0.787 45.887 45.100 0.000 0.000 0.683 179 G HN 0.511 nan 8.290 nan 0.000 0.527 180 L N -0.524 120.692 121.223 -0.012 0.000 2.350 180 L HA 0.731 5.071 4.340 0.000 0.000 0.260 180 L C 0.100 176.938 176.870 -0.054 0.000 1.015 180 L CA -0.836 53.989 54.840 -0.025 0.000 0.821 180 L CB 2.384 44.429 42.059 -0.024 0.000 1.370 180 L HN 0.098 nan 8.230 nan 0.000 0.416 181 S N 2.623 118.287 115.700 -0.060 0.000 2.426 181 S HA 0.469 4.939 4.470 0.000 0.000 0.236 181 S C -0.467 174.060 174.600 -0.123 0.000 1.368 181 S CA -0.609 57.544 58.200 -0.079 0.000 1.154 181 S CB -0.221 62.952 63.200 -0.045 0.000 1.037 181 S HN 0.290 nan 8.310 nan 0.000 0.481 182 I N 6.050 126.472 120.570 -0.248 0.000 2.396 182 I HA 0.535 4.705 4.170 0.000 0.000 0.292 182 I C 0.518 176.406 176.117 -0.381 0.000 0.999 182 I CA -0.238 60.789 61.300 -0.456 0.000 1.310 182 I CB 1.063 38.441 38.000 -1.037 0.000 1.404 182 I HN 0.687 nan 8.210 nan 0.000 0.496 183 R N 4.926 125.307 120.500 -0.199 0.000 2.680 183 R HA 0.739 5.079 4.340 0.000 0.000 0.269 183 R C -1.717 174.697 176.300 0.191 0.000 1.026 183 R CA -0.812 55.223 56.100 -0.108 0.000 0.889 183 R CB 2.419 32.681 30.300 -0.063 0.000 1.241 183 R HN 0.751 nan 8.270 nan 0.000 0.463 184 H N -1.732 117.438 119.070 0.167 0.000 3.042 184 H HA 0.547 5.103 4.556 0.000 0.000 0.346 184 H C -3.217 172.202 175.328 0.152 0.000 1.294 184 H CA -2.096 54.099 56.048 0.245 0.000 1.141 184 H CB 1.364 31.411 29.762 0.476 0.000 1.872 184 H HN 0.405 nan 8.280 nan 0.000 0.541 185 P HA 0.393 nan 4.420 nan 0.000 0.268 185 P C -0.789 176.717 177.300 0.344 0.000 1.204 185 P CA 0.139 63.375 63.100 0.226 0.000 0.768 185 P CB 0.853 32.645 31.700 0.155 0.000 0.842 186 A N 2.914 125.873 122.820 0.232 0.000 3.300 186 A HA 0.383 4.703 4.320 0.000 0.000 0.300 186 A C -0.272 177.454 177.584 0.237 0.000 1.099 186 A CA -0.430 51.809 52.037 0.336 0.000 0.846 186 A CB 0.048 19.263 19.000 0.360 0.000 1.255 186 A HN 0.403 nan 8.150 nan 0.000 0.519 187 R N 1.359 121.956 120.500 0.161 0.000 2.215 187 R HA 0.727 5.067 4.340 0.000 0.000 0.336 187 R C -0.929 175.398 176.300 0.046 0.000 0.996 187 R CA -0.224 55.863 56.100 -0.022 0.000 0.847 187 R CB 0.024 30.312 30.300 -0.020 0.000 1.127 187 R HN 0.702 nan 8.270 nan 0.000 0.465 188 F N 0.705 120.605 119.950 -0.084 0.000 2.686 188 F HA 0.552 5.079 4.527 0.000 0.000 0.311 188 F C -1.501 174.173 175.800 -0.209 0.000 1.128 188 F CA -1.476 56.433 58.000 -0.152 0.000 0.946 188 F CB 0.940 39.892 39.000 -0.081 0.000 1.336 188 F HN -0.050 nan 8.300 nan 0.000 0.457 189 V N 3.089 122.902 119.914 -0.168 0.000 2.406 189 V HA 0.323 4.443 4.120 0.000 0.000 0.272 189 V C -0.396 175.800 176.094 0.171 0.000 1.043 189 V CA -0.471 61.717 62.300 -0.187 0.000 0.915 189 V CB 1.038 32.580 31.823 -0.469 0.000 0.988 189 V HN 0.714 nan 8.190 nan 0.000 0.466 190 L N 7.691 129.016 121.223 0.170 0.000 2.281 190 L HA 0.528 4.868 4.340 0.000 0.000 0.285 190 L C -0.304 176.710 176.870 0.239 0.000 1.074 190 L CA 0.476 55.483 54.840 0.279 0.000 0.817 190 L CB 1.282 43.437 42.059 0.159 0.000 1.168 190 L HN 0.425 nan 8.230 nan 0.000 0.434 191 V N 5.366 125.444 119.914 0.274 0.000 2.376 191 V HA 0.665 4.785 4.120 0.000 0.000 0.287 191 V C 0.488 176.650 176.094 0.112 0.000 1.015 191 V CA -0.373 62.083 62.300 0.261 0.000 0.834 191 V CB 1.219 33.269 31.823 0.378 0.000 1.001 191 V HN 0.918 nan 8.190 nan 0.000 0.428 192 G N 2.210 111.076 108.800 0.111 0.000 2.372 192 G HA2 0.513 4.473 3.960 0.000 0.000 0.323 192 G HA3 0.513 4.473 3.960 0.000 0.000 0.323 192 G C -0.442 174.306 174.900 -0.252 0.000 1.152 192 G CA -0.355 44.698 45.100 -0.080 0.000 0.906 192 G HN 0.609 nan 8.290 nan 0.000 0.460 193 S N 0.832 116.345 115.700 -0.313 0.000 2.480 193 S HA 0.637 5.107 4.470 0.000 0.000 0.286 193 S C 0.617 175.113 174.600 -0.174 0.000 1.180 193 S CA -0.319 57.756 58.200 -0.208 0.000 1.075 193 S CB 0.930 64.064 63.200 -0.111 0.000 0.996 193 S HN 0.921 nan 8.310 nan 0.000 0.487 194 G N 4.339 113.050 108.800 -0.150 0.000 2.607 194 G HA2 0.302 4.262 3.960 0.000 0.000 0.332 194 G HA3 0.302 4.262 3.960 0.000 0.000 0.332 194 G C 0.133 175.100 174.900 0.113 0.000 1.046 194 G CA -0.908 44.206 45.100 0.024 0.000 1.099 194 G HN 0.874 nan 8.290 nan 0.000 0.451 195 N N 3.444 122.178 118.700 0.058 0.000 2.202 195 N HA 0.056 4.796 4.740 0.000 0.000 0.218 195 N C -1.515 174.035 175.510 0.066 0.000 1.328 195 N CA -0.690 52.390 53.050 0.051 0.000 0.884 195 N CB 0.126 38.630 38.487 0.028 0.000 1.106 195 N HN 0.137 nan 8.380 nan 0.000 0.439 196 P HA -0.155 nan 4.420 nan 0.000 0.203 196 P C -0.535 176.773 177.300 0.013 0.000 1.087 196 P CA 1.811 64.926 63.100 0.026 0.000 0.952 196 P CB 0.090 31.797 31.700 0.013 0.000 0.758 197 E N -2.079 118.125 120.200 0.005 0.000 2.466 197 E HA 0.076 4.426 4.350 0.000 0.000 0.308 197 E C -0.275 176.324 176.600 -0.002 0.000 0.933 197 E CA -0.077 56.319 56.400 -0.007 0.000 0.800 197 E CB 1.315 31.000 29.700 -0.024 0.000 1.434 197 E HN 0.024 nan 8.360 nan 0.000 0.389 198 E N 1.328 121.532 120.200 0.006 0.000 2.431 198 E HA 0.193 4.543 4.350 0.000 0.000 0.200 198 E C 0.844 177.446 176.600 0.004 0.000 0.995 198 E CA 0.912 57.316 56.400 0.006 0.000 0.915 198 E CB 0.571 30.278 29.700 0.012 0.000 0.930 198 E HN 0.673 nan 8.360 nan 0.000 0.496 199 G N 0.516 109.316 108.800 -0.000 0.000 3.584 199 G HA2 -0.089 3.871 3.960 0.000 0.000 0.223 199 G HA3 -0.089 3.871 3.960 0.000 0.000 0.223 199 G C -0.788 174.109 174.900 -0.004 0.000 0.932 199 G CA -0.264 44.835 45.100 -0.003 0.000 1.111 199 G HN 0.120 nan 8.290 nan 0.000 0.689 200 D N 0.945 121.336 120.400 -0.015 0.000 2.745 200 D HA -0.179 4.461 4.640 0.000 0.000 0.225 200 D C 1.489 177.798 176.300 0.015 0.000 1.212 200 D CA 1.127 55.114 54.000 -0.021 0.000 0.632 200 D CB -0.715 40.048 40.800 -0.063 0.000 0.994 200 D HN 0.602 nan 8.370 nan 0.000 0.407 201 L N -0.060 121.184 121.223 0.035 0.000 2.427 201 L HA -0.164 4.176 4.340 0.000 0.000 0.292 201 L C 1.559 178.462 176.870 0.056 0.000 1.323 201 L CA 0.173 55.039 54.840 0.044 0.000 0.819 201 L CB 0.007 42.096 42.059 0.051 0.000 1.051 201 L HN 0.248 nan 8.230 nan 0.000 0.608 202 R N 0.261 120.795 120.500 0.057 0.000 3.752 202 R HA -0.170 4.170 4.340 0.000 0.000 0.227 202 R C -2.301 174.048 176.300 0.080 0.000 0.592 202 R CA -0.344 55.794 56.100 0.063 0.000 0.981 202 R CB -1.053 29.287 30.300 0.067 0.000 0.973 202 R HN 0.374 nan 8.270 nan 0.000 0.330 203 P HA -0.113 nan 4.420 nan 0.000 0.225 203 P C 0.834 178.188 177.300 0.090 0.000 1.148 203 P CA 0.886 64.034 63.100 0.079 0.000 0.779 203 P CB 0.248 31.980 31.700 0.053 0.000 0.780 204 Q N -0.834 119.013 119.800 0.078 0.000 2.124 204 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 204 Q C 2.022 178.084 176.000 0.103 0.000 0.977 204 Q CA 1.360 57.208 55.803 0.075 0.000 0.850 204 Q CB -1.015 27.759 28.738 0.059 0.000 0.901 204 Q HN 0.297 nan 8.270 nan 0.000 0.429 205 L N -0.907 120.396 121.223 0.133 0.000 2.127 205 L HA -0.015 4.325 4.340 0.000 0.000 0.203 205 L C 2.048 179.107 176.870 0.315 0.000 1.080 205 L CA 0.407 55.361 54.840 0.190 0.000 0.768 205 L CB -0.409 41.768 42.059 0.195 0.000 0.924 205 L HN 0.203 nan 8.230 nan 0.000 0.444 206 L N 0.219 121.610 121.223 0.279 0.000 2.043 206 L HA -0.293 4.047 4.340 0.000 0.000 0.212 206 L C 2.113 179.242 176.870 0.431 0.000 1.075 206 L CA 1.711 56.750 54.840 0.331 0.000 0.752 206 L CB -0.610 41.599 42.059 0.249 0.000 0.891 206 L HN 0.331 nan 8.230 nan 0.000 0.432 207 D N -0.155 120.405 120.400 0.268 0.000 2.310 207 D HA -0.149 4.491 4.640 0.000 0.000 0.212 207 D C 2.166 178.585 176.300 0.199 0.000 0.965 207 D CA 0.832 54.945 54.000 0.189 0.000 0.879 207 D CB 0.175 41.030 40.800 0.091 0.000 0.921 207 D HN 0.164 nan 8.370 nan 0.000 0.510 208 R N -1.105 119.520 120.500 0.207 0.000 2.275 208 R HA 0.091 4.431 4.340 0.000 0.000 0.199 208 R C -0.006 176.317 176.300 0.039 0.000 0.989 208 R CA -0.100 56.050 56.100 0.083 0.000 1.016 208 R CB 0.112 30.411 30.300 -0.000 0.000 0.918 208 R HN 0.150 nan 8.270 nan 0.000 0.473 209 F N -0.432 119.580 119.950 0.103 0.000 2.399 209 F HA 0.183 4.710 4.527 -0.000 0.000 0.342 209 F C 1.765 177.647 175.800 0.136 0.000 1.106 209 F CA -0.102 57.925 58.000 0.045 0.000 1.196 209 F CB 1.131 40.077 39.000 -0.089 0.000 1.163 209 F HN -0.053 nan 8.300 nan 0.000 0.547 210 G N 3.189 112.108 108.800 0.198 0.000 2.404 210 G HA2 0.061 4.021 3.960 0.000 0.000 0.214 210 G HA3 0.061 4.021 3.960 0.000 0.000 0.214 210 G C 0.191 175.236 174.900 0.242 0.000 1.189 210 G CA 0.292 45.502 45.100 0.184 0.000 0.789 210 G HN 0.386 nan 8.290 nan 0.000 0.533 211 L N 0.274 121.562 121.223 0.109 0.000 2.354 211 L HA 0.590 4.930 4.340 0.000 0.000 0.264 211 L C -0.563 176.168 176.870 -0.231 0.000 1.008 211 L CA -0.894 53.972 54.840 0.043 0.000 0.819 211 L CB 2.594 44.694 42.059 0.069 0.000 1.339 211 L HN 0.201 nan 8.230 nan 0.000 0.420 212 S N 0.974 116.543 115.700 -0.219 0.000 2.538 212 S HA 0.883 5.353 4.470 0.000 0.000 0.288 212 S C -0.795 173.778 174.600 -0.045 0.000 1.108 212 S CA -0.655 57.377 58.200 -0.281 0.000 0.971 212 S CB 2.016 65.051 63.200 -0.275 0.000 1.041 212 S HN 0.600 nan 8.310 nan 0.000 0.483 213 V N -0.553 119.321 119.914 -0.067 0.000 3.049 213 V HA 0.770 4.890 4.120 0.000 0.000 0.309 213 V C -0.882 175.251 176.094 0.066 0.000 1.148 213 V CA -0.895 61.422 62.300 0.029 0.000 0.990 213 V CB 1.615 33.451 31.823 0.021 0.000 1.039 213 V HN 1.110 nan 8.190 nan 0.000 0.430 214 E N 1.397 121.657 120.200 0.100 0.000 2.166 214 E HA 0.647 4.997 4.350 0.000 0.000 0.275 214 E C -1.449 175.189 176.600 0.064 0.000 0.941 214 E CA -0.834 55.636 56.400 0.117 0.000 0.784 214 E CB 2.142 31.910 29.700 0.115 0.000 1.115 214 E HN 1.065 nan 8.360 nan 0.000 0.399 215 V N 7.162 127.110 119.914 0.057 0.000 2.305 215 V HA 0.383 4.503 4.120 0.000 0.000 0.275 215 V C -1.178 174.931 176.094 0.026 0.000 1.020 215 V CA -0.518 61.798 62.300 0.028 0.000 0.811 215 V CB 0.483 32.315 31.823 0.015 0.000 1.031 215 V HN 0.651 nan 8.190 nan 0.000 0.439 216 L N 5.039 126.273 121.223 0.019 0.000 2.334 216 L HA 0.538 4.878 4.340 0.000 0.000 0.277 216 L C 0.856 177.726 176.870 -0.001 0.000 1.075 216 L CA -0.139 54.708 54.840 0.013 0.000 0.804 216 L CB 1.616 43.683 42.059 0.012 0.000 1.174 216 L HN 0.538 nan 8.230 nan 0.000 0.438 217 S N 3.168 118.865 115.700 -0.005 0.000 2.549 217 S HA 0.216 4.686 4.470 0.000 0.000 0.279 217 S C -2.050 172.542 174.600 -0.013 0.000 1.321 217 S CA -0.814 57.377 58.200 -0.015 0.000 1.054 217 S CB 0.452 63.642 63.200 -0.017 0.000 0.899 217 S HN 0.432 nan 8.310 nan 0.000 0.497 218 P HA 0.238 nan 4.420 nan 0.000 0.271 218 P C -0.159 177.134 177.300 -0.011 0.000 1.220 218 P CA -0.309 62.784 63.100 -0.012 0.000 0.768 218 P CB 0.814 32.505 31.700 -0.014 0.000 0.848 219 R N 0.926 121.422 120.500 -0.007 0.000 2.210 219 R HA 0.037 4.377 4.340 0.000 0.000 0.203 219 R C 0.635 176.932 176.300 -0.005 0.000 1.010 219 R CA 0.304 56.400 56.100 -0.006 0.000 1.008 219 R CB 0.013 30.310 30.300 -0.004 0.000 0.923 219 R HN 0.644 nan 8.270 nan 0.000 0.469 220 D N 0.985 121.383 120.400 -0.003 0.000 2.390 220 D HA -0.024 4.616 4.640 0.000 0.000 0.249 220 D C 1.177 177.475 176.300 -0.003 0.000 1.144 220 D CA -0.108 53.891 54.000 -0.001 0.000 0.880 220 D CB 1.830 42.631 40.800 0.001 0.000 1.182 220 D HN -0.248 nan 8.370 nan 0.000 0.451 221 V N 2.598 122.510 119.914 -0.002 0.000 2.469 221 V HA -0.292 3.828 4.120 0.000 0.000 0.251 221 V C 2.176 178.271 176.094 0.000 0.000 1.064 221 V CA 1.864 64.162 62.300 -0.003 0.000 1.066 221 V CB -0.781 31.041 31.823 -0.002 0.000 0.667 221 V HN 0.526 nan 8.190 nan 0.000 0.461 222 E N 0.203 120.405 120.200 0.004 0.000 2.051 222 E HA -0.169 4.181 4.350 0.000 0.000 0.192 222 E C 2.339 178.945 176.600 0.009 0.000 0.991 222 E CA 1.960 58.365 56.400 0.009 0.000 0.799 222 E CB -0.620 29.087 29.700 0.011 0.000 0.748 222 E HN 0.571 nan 8.360 nan 0.000 0.449 223 T N 0.510 115.067 114.554 0.005 0.000 2.777 223 T HA -0.070 4.280 4.350 0.000 0.000 0.266 223 T C 1.740 176.436 174.700 -0.006 0.000 1.040 223 T CA 1.035 63.137 62.100 0.003 0.000 1.141 223 T CB -0.123 68.745 68.868 -0.000 0.000 0.868 223 T HN 0.099 nan 8.240 nan 0.000 0.444 224 R N 0.523 121.016 120.500 -0.011 0.000 2.081 224 R HA -0.040 4.300 4.340 0.000 0.000 0.235 224 R C 2.494 178.783 176.300 -0.020 0.000 1.131 224 R CA 1.031 57.118 56.100 -0.022 0.000 0.960 224 R CB -0.871 29.416 30.300 -0.021 0.000 0.856 224 R HN 0.244 nan 8.270 nan 0.000 0.436 225 V N 1.325 121.234 119.914 -0.008 0.000 2.407 225 V HA -0.236 3.884 4.120 0.000 0.000 0.248 225 V C 2.316 178.414 176.094 0.008 0.000 1.055 225 V CA 2.055 64.354 62.300 -0.001 0.000 1.049 225 V CB -0.438 31.389 31.823 0.006 0.000 0.662 225 V HN 0.305 nan 8.190 nan 0.000 0.455 226 E N 0.361 120.570 120.200 0.015 0.000 2.106 226 E HA -0.162 4.188 4.350 0.000 0.000 0.192 226 E C 2.009 178.624 176.600 0.025 0.000 0.984 226 E CA 1.560 57.981 56.400 0.035 0.000 0.806 226 E CB -0.345 29.381 29.700 0.043 0.000 0.750 226 E HN 0.347 nan 8.360 nan 0.000 0.458 227 V N 0.765 120.672 119.914 -0.011 0.000 2.295 227 V HA -0.246 3.874 4.120 0.000 0.000 0.246 227 V C 2.426 178.470 176.094 -0.084 0.000 1.049 227 V CA 1.896 64.163 62.300 -0.055 0.000 1.024 227 V CB -0.462 31.312 31.823 -0.082 0.000 0.648 227 V HN 0.321 nan 8.190 nan 0.000 0.447 228 I N -0.178 120.354 120.570 -0.064 0.000 2.163 228 I HA -0.271 3.899 4.170 0.000 0.000 0.243 228 I C 2.739 178.833 176.117 -0.038 0.000 1.085 228 I CA 1.734 62.994 61.300 -0.067 0.000 1.347 228 I CB -0.412 37.563 38.000 -0.043 0.000 1.044 228 I HN 0.240 nan 8.210 nan 0.000 0.408 229 R N 1.441 121.944 120.500 0.005 0.000 2.091 229 R HA -0.149 4.191 4.340 0.000 0.000 0.238 229 R C 2.304 178.655 176.300 0.086 0.000 1.136 229 R CA 1.668 57.796 56.100 0.047 0.000 0.959 229 R CB -0.352 29.991 30.300 0.071 0.000 0.856 229 R HN 0.250 nan 8.270 nan 0.000 0.437 230 R N -0.668 119.894 120.500 0.102 0.000 2.066 230 R HA -0.088 4.252 4.340 0.000 0.000 0.232 230 R C 2.385 178.709 176.300 0.041 0.000 1.131 230 R CA 1.585 57.808 56.100 0.205 0.000 0.955 230 R CB -0.372 30.098 30.300 0.283 0.000 0.851 230 R HN 0.083 nan 8.270 nan 0.000 0.432 231 R N 1.450 121.865 120.500 -0.141 0.000 2.073 231 R HA -0.160 4.180 4.340 0.000 0.000 0.234 231 R C 1.685 177.932 176.300 -0.087 0.000 1.134 231 R CA 2.118 58.054 56.100 -0.273 0.000 0.952 231 R CB -0.751 29.311 30.300 -0.397 0.000 0.850 231 R HN 0.134 nan 8.270 nan 0.000 0.433 232 D N -1.404 118.964 120.400 -0.054 0.000 2.123 232 D HA -0.121 4.519 4.640 0.000 0.000 0.196 232 D C 1.356 177.660 176.300 0.006 0.000 0.992 232 D CA 1.958 55.946 54.000 -0.019 0.000 0.833 232 D CB -0.112 40.685 40.800 -0.006 0.000 0.954 232 D HN 0.317 nan 8.370 nan 0.000 0.455 233 T N -0.996 113.588 114.554 0.049 0.000 2.777 233 T HA -0.176 4.174 4.350 0.000 0.000 0.266 233 T C 1.595 176.326 174.700 0.052 0.000 1.040 233 T CA 1.273 63.447 62.100 0.124 0.000 1.141 233 T CB -0.666 68.384 68.868 0.303 0.000 0.868 233 T HN 0.317 nan 8.240 nan 0.000 0.444 234 Y N 2.546 122.606 120.300 -0.401 0.000 2.128 234 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 234 Y C 1.987 177.780 175.900 -0.178 0.000 1.154 234 Y CA 1.523 59.248 58.100 -0.626 0.000 1.149 234 Y CB -0.501 37.403 38.460 -0.928 0.000 0.976 234 Y HN 0.105 nan 8.280 nan 0.000 0.505 235 D N 0.389 120.672 120.400 -0.194 0.000 2.178 235 D HA -0.166 4.474 4.640 0.000 0.000 0.201 235 D C 2.281 178.477 176.300 -0.173 0.000 0.980 235 D CA 1.342 55.209 54.000 -0.221 0.000 0.842 235 D CB -0.512 40.248 40.800 -0.067 0.000 0.948 235 D HN 0.532 nan 8.370 nan 0.000 0.472 236 A N 0.004 122.768 122.820 -0.093 0.000 1.978 236 A HA -0.138 4.182 4.320 0.000 0.000 0.220 236 A C 0.923 178.474 177.584 -0.056 0.000 1.170 236 A CA 1.393 53.403 52.037 -0.045 0.000 0.636 236 A CB 0.205 19.210 19.000 0.009 0.000 0.810 236 A HN 0.104 nan 8.150 nan 0.000 0.448 237 D N -3.214 117.137 120.400 -0.082 0.000 2.491 237 D HA 0.219 4.859 4.640 0.000 0.000 0.232 237 D C -2.553 173.689 176.300 -0.097 0.000 1.334 237 D CA -1.056 52.907 54.000 -0.062 0.000 0.909 237 D CB 0.755 41.566 40.800 0.018 0.000 1.513 237 D HN -0.094 nan 8.370 nan 0.000 0.514 238 P HA -0.161 nan 4.420 nan 0.000 0.216 238 P C 1.431 178.731 177.300 0.000 0.000 1.153 238 P CA 1.206 64.035 63.100 -0.453 0.000 0.858 238 P CB 0.399 31.751 31.700 -0.579 0.000 0.789 239 K N -0.035 120.369 120.400 0.007 0.000 2.032 239 K HA -0.171 4.149 4.320 0.000 0.000 0.209 239 K C 1.988 178.652 176.600 0.107 0.000 1.048 239 K CA 1.845 58.170 56.287 0.064 0.000 0.927 239 K CB -0.723 31.796 32.500 0.032 0.000 0.712 239 K HN -0.019 nan 8.250 nan 0.000 0.441 240 A N 0.382 123.265 122.820 0.106 0.000 1.969 240 A HA -0.110 4.210 4.320 0.000 0.000 0.218 240 A C 1.980 179.681 177.584 0.194 0.000 1.169 240 A CA 1.062 53.170 52.037 0.118 0.000 0.635 240 A CB -0.713 18.346 19.000 0.098 0.000 0.810 240 A HN 0.508 nan 8.150 nan 0.000 0.445 241 F N 0.554 120.584 119.950 0.133 0.000 2.113 241 F HA -0.110 4.417 4.527 0.000 0.000 0.297 241 F C 1.988 177.969 175.800 0.301 0.000 1.103 241 F CA 1.638 59.796 58.000 0.263 0.000 1.248 241 F CB -0.181 39.021 39.000 0.337 0.000 0.999 241 F HN 0.125 nan 8.300 nan 0.000 0.475 242 L N -0.110 121.371 121.223 0.431 0.000 2.042 242 L HA -0.242 4.098 4.340 0.000 0.000 0.210 242 L C 2.361 179.320 176.870 0.149 0.000 1.076 242 L CA 1.702 56.714 54.840 0.286 0.000 0.749 242 L CB -0.851 41.354 42.059 0.242 0.000 0.893 242 L HN 0.197 nan 8.230 nan 0.000 0.432 243 E N -0.134 120.128 120.200 0.104 0.000 2.118 243 E HA -0.297 4.053 4.350 0.000 0.000 0.195 243 E C 2.033 178.616 176.600 -0.029 0.000 0.992 243 E CA 1.579 58.000 56.400 0.035 0.000 0.804 243 E CB 0.033 29.748 29.700 0.026 0.000 0.741 243 E HN 0.376 nan 8.360 nan 0.000 0.458 244 E N -0.241 119.917 120.200 -0.071 0.000 2.107 244 E HA -0.162 4.188 4.350 0.000 0.000 0.191 244 E C 1.297 177.651 176.600 -0.410 0.000 0.982 244 E CA 1.238 57.482 56.400 -0.260 0.000 0.809 244 E CB -0.185 29.304 29.700 -0.352 0.000 0.756 244 E HN 0.288 nan 8.360 nan 0.000 0.459 245 W N 0.044 121.200 121.300 -0.240 0.000 2.872 245 W HA 0.224 4.884 4.660 -0.000 0.000 0.266 245 W C 1.959 178.418 176.519 -0.101 0.000 1.276 245 W CA -0.354 56.869 57.345 -0.204 0.000 1.471 245 W CB 0.278 29.559 29.460 -0.297 0.000 1.071 245 W HN -0.066 nan 8.180 nan 0.000 0.619 246 R N 0.237 120.811 120.500 0.123 0.000 2.127 246 R HA -0.121 4.219 4.340 0.000 0.000 0.238 246 R C -0.826 175.501 176.300 0.044 0.000 1.134 246 R CA 1.143 57.294 56.100 0.085 0.000 0.975 246 R CB -2.224 28.116 30.300 0.066 0.000 0.865 246 R HN 0.183 nan 8.270 nan 0.000 0.447 247 P HA -0.108 nan 4.420 nan 0.000 0.217 247 P C 1.041 178.346 177.300 0.007 0.000 1.150 247 P CA 1.350 64.442 63.100 -0.013 0.000 0.832 247 P CB 0.005 31.673 31.700 -0.054 0.000 0.787 248 K N -0.849 119.566 120.400 0.025 0.000 2.103 248 K HA -0.112 4.208 4.320 0.000 0.000 0.204 248 K C 1.583 178.247 176.600 0.107 0.000 1.052 248 K CA 1.310 57.640 56.287 0.072 0.000 0.945 248 K CB -0.434 32.142 32.500 0.126 0.000 0.722 248 K HN 0.070 nan 8.250 nan 0.000 0.443 249 D N 0.341 120.812 120.400 0.118 0.000 2.144 249 D HA -0.092 4.548 4.640 0.000 0.000 0.200 249 D C 1.750 178.072 176.300 0.037 0.000 0.978 249 D CA 0.969 55.026 54.000 0.094 0.000 0.833 249 D CB 0.105 40.959 40.800 0.090 0.000 0.961 249 D HN 0.032 nan 8.370 nan 0.000 0.470 250 M N 0.448 120.066 119.600 0.031 0.000 2.254 250 M HA -0.073 4.407 4.480 0.000 0.000 0.265 250 M C 1.164 177.470 176.300 0.009 0.000 1.066 250 M CA 0.996 56.303 55.300 0.012 0.000 1.123 250 M CB -0.573 32.033 32.600 0.010 0.000 1.388 250 M HN -0.042 nan 8.290 nan 0.000 0.425 251 D N 0.548 120.960 120.400 0.019 0.000 2.144 251 D HA -0.049 4.591 4.640 0.000 0.000 0.200 251 D C 2.139 178.450 176.300 0.018 0.000 0.978 251 D CA 1.061 55.073 54.000 0.019 0.000 0.833 251 D CB -0.097 40.720 40.800 0.028 0.000 0.961 251 D HN 0.347 nan 8.370 nan 0.000 0.470 252 I N 0.534 121.118 120.570 0.023 0.000 2.252 252 I HA -0.209 3.961 4.170 0.000 0.000 0.245 252 I C 2.616 178.708 176.117 -0.042 0.000 1.102 252 I CA 0.729 62.029 61.300 -0.000 0.000 1.385 252 I CB -0.151 37.845 38.000 -0.007 0.000 1.064 252 I HN -0.062 nan 8.210 nan 0.000 0.414 253 R N 1.286 121.760 120.500 -0.044 0.000 2.073 253 R HA -0.224 4.116 4.340 0.000 0.000 0.234 253 R C 2.164 178.449 176.300 -0.024 0.000 1.134 253 R CA 1.904 57.977 56.100 -0.045 0.000 0.952 253 R CB -0.466 29.815 30.300 -0.032 0.000 0.850 253 R HN 0.404 nan 8.270 nan 0.000 0.433 254 N N 0.345 119.038 118.700 -0.012 0.000 2.166 254 N HA -0.229 4.511 4.740 0.000 0.000 0.186 254 N C 1.792 177.299 175.510 -0.004 0.000 1.019 254 N CA 1.246 54.293 53.050 -0.006 0.000 0.856 254 N CB 0.011 38.498 38.487 -0.001 0.000 0.993 254 N HN 0.438 nan 8.380 nan 0.000 0.426 255 Q N 0.373 120.171 119.800 -0.003 0.000 2.124 255 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 255 Q C 2.165 178.162 176.000 -0.005 0.000 0.977 255 Q CA 1.014 56.819 55.803 0.002 0.000 0.850 255 Q CB 0.125 28.870 28.738 0.011 0.000 0.901 255 Q HN 0.454 nan 8.270 nan 0.000 0.429 256 I N 0.275 120.836 120.570 -0.016 0.000 2.233 256 I HA -0.289 3.881 4.170 0.000 0.000 0.243 256 I C 2.163 178.273 176.117 -0.011 0.000 1.093 256 I CA 0.803 62.092 61.300 -0.017 0.000 1.380 256 I CB -0.204 37.776 38.000 -0.034 0.000 1.067 256 I HN 0.235 nan 8.210 nan 0.000 0.413 257 L N 0.359 121.576 121.223 -0.011 0.000 2.046 257 L HA -0.211 4.129 4.340 0.000 0.000 0.208 257 L C 2.532 179.399 176.870 -0.006 0.000 1.077 257 L CA 1.555 56.391 54.840 -0.007 0.000 0.747 257 L CB -0.681 41.374 42.059 -0.006 0.000 0.896 257 L HN 0.294 nan 8.230 nan 0.000 0.432 258 E N 0.232 120.429 120.200 -0.005 0.000 2.106 258 E HA -0.174 4.176 4.350 0.000 0.000 0.192 258 E C 2.329 178.926 176.600 -0.005 0.000 0.984 258 E CA 1.046 57.444 56.400 -0.003 0.000 0.806 258 E CB -0.137 29.562 29.700 -0.001 0.000 0.750 258 E HN 0.494 nan 8.360 nan 0.000 0.458 259 A N 1.782 124.598 122.820 -0.006 0.000 1.902 259 A HA -0.203 4.117 4.320 0.000 0.000 0.217 259 A C 2.101 179.679 177.584 -0.011 0.000 1.181 259 A CA 1.285 53.316 52.037 -0.009 0.000 0.623 259 A CB -0.408 18.587 19.000 -0.008 0.000 0.818 259 A HN 0.075 nan 8.150 nan 0.000 0.443 260 R N -0.534 119.961 120.500 -0.009 0.000 2.091 260 R HA -0.118 4.222 4.340 0.000 0.000 0.238 260 R C 2.008 178.302 176.300 -0.009 0.000 1.136 260 R CA 1.408 57.503 56.100 -0.009 0.000 0.959 260 R CB -0.242 30.054 30.300 -0.007 0.000 0.856 260 R HN 0.471 nan 8.270 nan 0.000 0.437 261 E N 0.397 120.592 120.200 -0.007 0.000 2.150 261 E HA -0.143 4.207 4.350 0.000 0.000 0.193 261 E C 1.985 178.580 176.600 -0.007 0.000 0.985 261 E CA 1.116 57.512 56.400 -0.006 0.000 0.814 261 E CB -0.047 29.650 29.700 -0.005 0.000 0.752 261 E HN 0.354 nan 8.360 nan 0.000 0.466 262 R N 0.373 120.867 120.500 -0.009 0.000 2.093 262 R HA 0.068 4.408 4.340 0.000 0.000 0.224 262 R C 2.576 178.868 176.300 -0.014 0.000 1.101 262 R CA 0.219 56.313 56.100 -0.010 0.000 0.979 262 R CB -0.422 29.871 30.300 -0.012 0.000 0.877 262 R HN 0.121 nan 8.270 nan 0.000 0.441 263 L N 1.848 123.061 121.223 -0.016 0.000 2.064 263 L HA -0.230 4.110 4.340 0.000 0.000 0.234 263 L C -0.565 176.295 176.870 -0.016 0.000 1.103 263 L CA 2.285 57.114 54.840 -0.019 0.000 0.824 263 L CB -1.287 40.762 42.059 -0.017 0.000 0.919 263 L HN 0.177 nan 8.230 nan 0.000 0.447 264 P HA -0.166 nan 4.420 nan 0.000 0.223 264 P C 0.822 178.118 177.300 -0.008 0.000 1.144 264 P CA 1.528 64.622 63.100 -0.010 0.000 0.783 264 P CB -0.067 31.628 31.700 -0.008 0.000 0.771 265 K N -0.776 119.619 120.400 -0.008 0.000 2.358 265 K HA 0.167 4.487 4.320 0.000 0.000 0.197 265 K C 0.358 176.955 176.600 -0.006 0.000 1.025 265 K CA -0.155 56.129 56.287 -0.005 0.000 1.104 265 K CB 0.572 33.070 32.500 -0.004 0.000 0.855 265 K HN -0.039 nan 8.250 nan 0.000 0.531 266 V N 3.027 122.934 119.914 -0.012 0.000 2.572 266 V HA -0.013 4.107 4.120 0.000 0.000 0.291 266 V C 0.346 176.436 176.094 -0.007 0.000 1.039 266 V CA 0.067 62.357 62.300 -0.016 0.000 1.055 266 V CB 0.728 32.528 31.823 -0.038 0.000 0.969 266 V HN 0.212 nan 8.190 nan 0.000 0.482 267 E N 2.910 123.112 120.200 0.003 0.000 2.343 267 E HA 0.567 4.917 4.350 0.000 0.000 0.269 267 E C -0.068 176.544 176.600 0.020 0.000 1.047 267 E CA -0.292 56.115 56.400 0.013 0.000 0.874 267 E CB 1.132 30.843 29.700 0.018 0.000 1.033 267 E HN 0.784 nan 8.360 nan 0.000 0.409 268 A N 4.372 127.206 122.820 0.025 0.000 2.978 268 A HA 0.312 4.632 4.320 0.000 0.000 0.341 268 A C -2.234 175.377 177.584 0.046 0.000 1.105 268 A CA -1.325 50.733 52.037 0.036 0.000 0.819 268 A CB -0.039 18.978 19.000 0.029 0.000 1.080 268 A HN 0.390 nan 8.150 nan 0.000 0.476 269 P HA 0.087 nan 4.420 nan 0.000 0.270 269 P C 0.378 177.725 177.300 0.079 0.000 1.223 269 P CA -0.316 62.814 63.100 0.051 0.000 0.785 269 P CB 0.820 32.542 31.700 0.037 0.000 0.923 270 N N 0.230 118.985 118.700 0.092 0.000 2.094 270 N HA -0.150 4.590 4.740 0.000 0.000 0.191 270 N C 1.770 177.427 175.510 0.245 0.000 1.023 270 N CA 1.761 54.928 53.050 0.195 0.000 0.857 270 N CB -1.095 37.502 38.487 0.182 0.000 1.013 270 N HN 0.552 nan 8.380 nan 0.000 0.426 271 T N 0.624 115.208 114.554 0.051 0.000 2.699 271 T HA -0.117 4.233 4.350 0.000 0.000 0.268 271 T C 1.853 176.628 174.700 0.125 0.000 1.036 271 T CA 1.669 63.779 62.100 0.016 0.000 1.147 271 T CB -0.229 68.619 68.868 -0.033 0.000 0.862 271 T HN 0.321 nan 8.240 nan 0.000 0.446 272 A N 1.077 123.963 122.820 0.110 0.000 1.902 272 A HA 0.090 4.410 4.320 0.000 0.000 0.217 272 A C 2.403 180.059 177.584 0.120 0.000 1.181 272 A CA 1.400 53.500 52.037 0.105 0.000 0.623 272 A CB -0.757 18.297 19.000 0.090 0.000 0.818 272 A HN 0.588 nan 8.150 nan 0.000 0.443 273 L N -2.192 119.115 121.223 0.141 0.000 2.093 273 L HA -0.191 4.149 4.340 0.000 0.000 0.208 273 L C 2.591 179.516 176.870 0.092 0.000 1.085 273 L CA 1.400 56.299 54.840 0.098 0.000 0.755 273 L CB -0.814 41.291 42.059 0.078 0.000 0.904 273 L HN 0.421 nan 8.230 nan 0.000 0.435 274 Y N 0.727 121.035 120.300 0.014 0.000 2.145 274 Y HA -0.258 4.293 4.550 0.000 0.000 0.286 274 Y C 2.514 178.422 175.900 0.013 0.000 1.145 274 Y CA 1.461 59.568 58.100 0.012 0.000 1.148 274 Y CB -0.424 38.042 38.460 0.010 0.000 0.981 274 Y HN 0.216 nan 8.280 nan 0.000 0.507 275 D N -1.243 119.263 120.400 0.176 0.000 2.117 275 D HA -0.202 4.438 4.640 0.000 0.000 0.197 275 D C 2.381 178.721 176.300 0.066 0.000 0.987 275 D CA 1.256 55.317 54.000 0.102 0.000 0.829 275 D CB -0.849 40.001 40.800 0.083 0.000 0.961 275 D HN 0.371 nan 8.370 nan 0.000 0.460 276 C N 0.990 120.326 119.300 0.060 0.000 2.413 276 C HA -0.075 4.385 4.460 0.000 0.000 0.276 276 C C 2.852 177.850 174.990 0.014 0.000 1.236 276 C CA 1.581 60.621 59.018 0.036 0.000 1.735 276 C CB -1.045 26.715 27.740 0.034 0.000 2.031 276 C HN 0.332 nan 8.230 nan 0.000 0.474 277 A N 0.228 123.044 122.820 -0.006 0.000 1.898 277 A HA 0.169 4.489 4.320 0.000 0.000 0.216 277 A C 2.485 180.059 177.584 -0.016 0.000 1.181 277 A CA 2.156 54.172 52.037 -0.035 0.000 0.620 277 A CB -1.193 17.748 19.000 -0.098 0.000 0.819 277 A HN 0.860 nan 8.150 nan 0.000 0.442 278 A N -0.298 122.526 122.820 0.006 0.000 1.877 278 A HA -0.090 4.230 4.320 0.000 0.000 0.216 278 A C 2.224 179.818 177.584 0.017 0.000 1.186 278 A CA 1.522 53.571 52.037 0.020 0.000 0.620 278 A CB -0.680 18.348 19.000 0.048 0.000 0.822 278 A HN 0.519 nan 8.150 nan 0.000 0.443 279 L N -0.557 120.679 121.223 0.022 0.000 2.042 279 L HA -0.252 4.088 4.340 0.000 0.000 0.210 279 L C 2.568 179.445 176.870 0.010 0.000 1.076 279 L CA 1.905 56.757 54.840 0.019 0.000 0.749 279 L CB -0.359 41.715 42.059 0.025 0.000 0.893 279 L HN 0.543 nan 8.230 nan 0.000 0.432 280 C N -0.366 118.937 119.300 0.005 0.000 2.440 280 C HA -0.110 4.350 4.460 0.000 0.000 0.278 280 C C 2.614 177.601 174.990 -0.006 0.000 1.295 280 C CA 0.249 59.266 59.018 -0.002 0.000 1.738 280 C CB -0.663 27.073 27.740 -0.007 0.000 1.987 280 C HN 0.490 nan 8.230 nan 0.000 0.492 281 I N 1.586 122.152 120.570 -0.006 0.000 2.202 281 I HA -0.187 3.983 4.170 0.000 0.000 0.242 281 I C 2.784 178.899 176.117 -0.002 0.000 1.091 281 I CA 1.618 62.914 61.300 -0.007 0.000 1.368 281 I CB -0.606 37.389 38.000 -0.009 0.000 1.058 281 I HN 0.243 nan 8.210 nan 0.000 0.410 282 A N 0.691 123.512 122.820 0.002 0.000 2.024 282 A HA -0.072 4.248 4.320 0.000 0.000 0.220 282 A C 1.498 179.083 177.584 0.003 0.000 1.164 282 A CA 1.130 53.170 52.037 0.005 0.000 0.643 282 A CB -0.592 18.414 19.000 0.009 0.000 0.806 282 A HN 0.288 nan 8.150 nan 0.000 0.451 283 L N -2.942 118.281 121.223 0.001 0.000 2.569 283 L HA 0.426 4.766 4.340 0.000 0.000 0.247 283 L C 1.971 178.838 176.870 -0.005 0.000 1.135 283 L CA -0.048 54.791 54.840 -0.001 0.000 0.812 283 L CB 0.689 42.747 42.059 -0.002 0.000 1.431 283 L HN 0.252 nan 8.230 nan 0.000 0.499 284 G N -1.255 107.540 108.800 -0.008 0.000 2.459 284 G HA2 -0.145 3.815 3.960 0.000 0.000 0.213 284 G HA3 -0.145 3.815 3.960 0.000 0.000 0.213 284 G C 0.841 175.733 174.900 -0.014 0.000 1.155 284 G CA 0.110 45.205 45.100 -0.009 0.000 0.811 284 G HN 0.420 nan 8.290 nan 0.000 0.534 285 S N 1.855 117.542 115.700 -0.020 0.000 3.455 285 S HA 0.113 4.583 4.470 0.000 0.000 0.288 285 S C 1.410 175.996 174.600 -0.022 0.000 1.231 285 S CA -0.113 58.069 58.200 -0.030 0.000 1.031 285 S CB -0.653 62.516 63.200 -0.051 0.000 1.570 285 S HN 0.430 nan 8.310 nan 0.000 0.519 286 D N 3.650 124.040 120.400 -0.017 0.000 2.454 286 D HA -0.149 4.491 4.640 0.000 0.000 0.229 286 D C 1.221 177.511 176.300 -0.016 0.000 1.176 286 D CA 1.665 55.656 54.000 -0.015 0.000 1.003 286 D CB -0.654 40.138 40.800 -0.013 0.000 1.467 286 D HN 0.591 nan 8.370 nan 0.000 0.537 287 G N -1.083 107.707 108.800 -0.016 0.000 3.291 287 G HA2 0.352 4.312 3.960 0.000 0.000 0.173 287 G HA3 0.352 4.312 3.960 0.000 0.000 0.173 287 G C 0.679 175.571 174.900 -0.013 0.000 1.099 287 G CA 0.034 45.124 45.100 -0.016 0.000 0.794 287 G HN 0.248 nan 8.290 nan 0.000 0.651 288 L N 0.098 121.312 121.223 -0.014 0.000 2.412 288 L HA -0.341 3.999 4.340 0.000 0.000 0.242 288 L C 2.818 179.684 176.870 -0.006 0.000 1.139 288 L CA 3.229 58.062 54.840 -0.011 0.000 0.818 288 L CB -0.665 41.387 42.059 -0.012 0.000 0.998 288 L HN 0.645 nan 8.230 nan 0.000 0.421 289 R N -0.606 119.891 120.500 -0.005 0.000 2.096 289 R HA -0.121 4.219 4.340 0.000 0.000 0.240 289 R C 2.054 178.357 176.300 0.004 0.000 1.139 289 R CA 2.146 58.246 56.100 0.001 0.000 0.952 289 R CB -1.347 28.956 30.300 0.004 0.000 0.854 289 R HN 0.624 nan 8.270 nan 0.000 0.436 290 G N -0.146 108.651 108.800 -0.006 0.000 2.414 290 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 290 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 290 G C 1.257 176.158 174.900 0.002 0.000 1.188 290 G CA 0.746 45.840 45.100 -0.010 0.000 0.783 290 G HN 0.484 nan 8.290 nan 0.000 0.537 291 E N -0.078 120.121 120.200 -0.001 0.000 2.085 291 E HA -0.084 4.266 4.350 0.000 0.000 0.194 291 E C 2.532 179.137 176.600 0.008 0.000 0.994 291 E CA 0.547 56.948 56.400 0.002 0.000 0.801 291 E CB -0.131 29.564 29.700 -0.008 0.000 0.743 291 E HN 0.189 nan 8.360 nan 0.000 0.453 292 L N 0.710 121.936 121.223 0.006 0.000 2.056 292 L HA -0.123 4.217 4.340 0.000 0.000 0.207 292 L C 2.382 179.261 176.870 0.016 0.000 1.078 292 L CA 1.674 56.519 54.840 0.008 0.000 0.749 292 L CB -1.332 40.728 42.059 0.001 0.000 0.901 292 L HN 0.211 nan 8.230 nan 0.000 0.433 293 T N 0.315 114.884 114.554 0.024 0.000 2.746 293 T HA -0.195 4.155 4.350 0.000 0.000 0.267 293 T C 2.058 176.785 174.700 0.045 0.000 1.039 293 T CA 0.903 63.027 62.100 0.040 0.000 1.142 293 T CB -0.230 68.675 68.868 0.062 0.000 0.866 293 T HN 0.178 nan 8.240 nan 0.000 0.444 294 L N 0.485 121.733 121.223 0.042 0.000 1.989 294 L HA -0.120 4.220 4.340 0.000 0.000 0.211 294 L C 2.453 179.349 176.870 0.044 0.000 1.071 294 L CA 1.512 56.380 54.840 0.047 0.000 0.749 294 L CB -0.399 41.683 42.059 0.038 0.000 0.890 294 L HN 0.257 nan 8.230 nan 0.000 0.431 295 L N -0.035 121.209 121.223 0.035 0.000 2.046 295 L HA -0.219 4.121 4.340 0.000 0.000 0.208 295 L C 2.675 179.559 176.870 0.024 0.000 1.077 295 L CA 1.706 56.565 54.840 0.032 0.000 0.747 295 L CB -0.561 41.513 42.059 0.025 0.000 0.896 295 L HN 0.129 nan 8.230 nan 0.000 0.432 296 R N -1.085 119.427 120.500 0.020 0.000 2.092 296 R HA -0.085 4.255 4.340 0.000 0.000 0.231 296 R C 2.236 178.545 176.300 0.015 0.000 1.119 296 R CA 1.417 57.524 56.100 0.012 0.000 0.970 296 R CB -0.389 29.917 30.300 0.009 0.000 0.864 296 R HN 0.410 nan 8.270 nan 0.000 0.440 297 S N 0.747 116.465 115.700 0.030 0.000 2.368 297 S HA -0.085 4.385 4.470 0.000 0.000 0.224 297 S C 2.082 176.701 174.600 0.032 0.000 1.029 297 S CA 1.100 59.323 58.200 0.038 0.000 0.988 297 S CB -0.093 63.143 63.200 0.059 0.000 0.838 297 S HN 0.452 nan 8.310 nan 0.000 0.462 298 A N 1.904 124.748 122.820 0.040 0.000 1.902 298 A HA -0.121 4.199 4.320 0.000 0.000 0.217 298 A C 2.079 179.637 177.584 -0.043 0.000 1.181 298 A CA 1.696 53.761 52.037 0.048 0.000 0.623 298 A CB -0.542 18.512 19.000 0.090 0.000 0.818 298 A HN 0.436 nan 8.150 nan 0.000 0.443 299 R N -0.434 120.042 120.500 -0.039 0.000 2.092 299 R HA -0.062 4.278 4.340 0.000 0.000 0.231 299 R C 2.254 178.502 176.300 -0.087 0.000 1.119 299 R CA 1.396 57.449 56.100 -0.078 0.000 0.970 299 R CB -0.394 29.885 30.300 -0.036 0.000 0.864 299 R HN 0.432 nan 8.270 nan 0.000 0.440 300 A N 0.994 123.787 122.820 -0.045 0.000 1.902 300 A HA -0.156 4.164 4.320 0.000 0.000 0.217 300 A C 2.001 179.559 177.584 -0.045 0.000 1.181 300 A CA 1.210 53.227 52.037 -0.032 0.000 0.623 300 A CB -0.587 18.410 19.000 -0.005 0.000 0.818 300 A HN 0.385 nan 8.150 nan 0.000 0.443 301 L N -0.133 121.061 121.223 -0.048 0.000 2.017 301 L HA -0.068 4.272 4.340 0.000 0.000 0.208 301 L C 2.674 179.464 176.870 -0.133 0.000 1.073 301 L CA 2.234 57.053 54.840 -0.036 0.000 0.745 301 L CB -0.934 41.143 42.059 0.030 0.000 0.894 301 L HN 0.345 nan 8.230 nan 0.000 0.432 302 A N -0.395 122.207 122.820 -0.364 0.000 1.908 302 A HA -0.165 4.155 4.320 0.000 0.000 0.218 302 A C 2.469 179.943 177.584 -0.184 0.000 1.181 302 A CA 2.094 53.819 52.037 -0.518 0.000 0.627 302 A CB -1.276 17.334 19.000 -0.650 0.000 0.818 302 A HN 0.599 nan 8.150 nan 0.000 0.445 303 A N -0.453 122.293 122.820 -0.123 0.000 1.908 303 A HA -0.069 4.251 4.320 0.000 0.000 0.218 303 A C 2.189 179.754 177.584 -0.033 0.000 1.181 303 A CA 1.545 53.547 52.037 -0.060 0.000 0.627 303 A CB -0.594 18.380 19.000 -0.044 0.000 0.818 303 A HN 0.485 nan 8.150 nan 0.000 0.445 304 L N -0.643 120.563 121.223 -0.027 0.000 2.046 304 L HA -0.169 4.171 4.340 0.000 0.000 0.208 304 L C 1.969 178.848 176.870 0.015 0.000 1.077 304 L CA 1.510 56.351 54.840 0.001 0.000 0.747 304 L CB -0.396 41.673 42.059 0.016 0.000 0.896 304 L HN 0.484 nan 8.230 nan 0.000 0.432 305 E N -0.337 119.874 120.200 0.018 0.000 2.437 305 E HA 0.098 4.448 4.350 0.000 0.000 0.189 305 E C 1.091 177.716 176.600 0.042 0.000 1.054 305 E CA 0.448 56.877 56.400 0.049 0.000 0.874 305 E CB 0.252 30.013 29.700 0.101 0.000 1.011 305 E HN 0.496 nan 8.360 nan 0.000 0.474 306 G N 1.675 110.485 108.800 0.016 0.000 2.225 306 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 306 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 306 G C 0.313 175.227 174.900 0.022 0.000 1.024 306 G CA 0.230 45.339 45.100 0.015 0.000 0.784 306 G HN 0.468 nan 8.290 nan 0.000 0.507 307 A N -0.711 122.120 122.820 0.019 0.000 2.354 307 A HA 0.738 5.058 4.320 0.000 0.000 0.269 307 A C 1.484 179.078 177.584 0.016 0.000 1.109 307 A CA 1.050 53.115 52.037 0.047 0.000 0.800 307 A CB 0.546 19.611 19.000 0.109 0.000 1.045 307 A HN 0.582 nan 8.150 nan 0.000 0.489 308 T N 1.206 115.781 114.554 0.035 0.000 2.857 308 T HA 0.255 4.605 4.350 0.000 0.000 0.266 308 T C 0.857 175.570 174.700 0.022 0.000 1.048 308 T CA 1.775 63.889 62.100 0.023 0.000 1.139 308 T CB -0.113 68.771 68.868 0.027 0.000 0.874 308 T HN 1.109 nan 8.240 nan 0.000 0.455 309 A N 0.219 123.067 122.820 0.047 0.000 2.556 309 A HA 0.670 4.990 4.320 0.000 0.000 0.294 309 A C -0.821 176.824 177.584 0.102 0.000 1.091 309 A CA -0.666 51.403 52.037 0.052 0.000 0.704 309 A CB 1.351 20.383 19.000 0.054 0.000 1.300 309 A HN 0.055 nan 8.150 nan 0.000 0.406 310 V N 1.510 121.474 119.914 0.084 0.000 2.521 310 V HA 0.491 4.611 4.120 0.000 0.000 0.286 310 V C 1.062 177.312 176.094 0.259 0.000 1.034 310 V CA 1.072 63.480 62.300 0.179 0.000 1.045 310 V CB 0.848 32.724 31.823 0.089 0.000 0.974 310 V HN 1.173 nan 8.190 nan 0.000 0.480 311 G N 3.524 112.574 108.800 0.416 0.000 2.788 311 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 311 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 311 G C 0.510 175.434 174.900 0.040 0.000 1.305 311 G CA -0.690 44.473 45.100 0.104 0.000 1.005 311 G HN 0.622 nan 8.290 nan 0.000 0.496 312 R N -0.716 119.782 120.500 -0.004 0.000 2.127 312 R HA -0.111 4.229 4.340 0.000 0.000 0.238 312 R C 1.418 177.702 176.300 -0.028 0.000 1.134 312 R CA 2.057 58.157 56.100 0.000 0.000 0.975 312 R CB -0.153 30.145 30.300 -0.003 0.000 0.865 312 R HN 0.545 nan 8.270 nan 0.000 0.447 313 D N -0.488 119.843 120.400 -0.115 0.000 2.144 313 D HA -0.131 4.509 4.640 0.000 0.000 0.200 313 D C 1.706 177.952 176.300 -0.090 0.000 0.978 313 D CA 1.368 55.290 54.000 -0.130 0.000 0.833 313 D CB -0.273 40.408 40.800 -0.199 0.000 0.961 313 D HN 0.539 nan 8.370 nan 0.000 0.470 314 H N 0.356 119.443 119.070 0.028 0.000 2.353 314 H HA -0.019 4.537 4.556 0.000 0.000 0.300 314 H C 2.345 177.693 175.328 0.034 0.000 1.090 314 H CA 0.612 56.678 56.048 0.031 0.000 1.327 314 H CB -0.028 29.752 29.762 0.030 0.000 1.383 314 H HN 0.053 nan 8.280 nan 0.000 0.508 315 L N 0.616 121.926 121.223 0.145 0.000 2.017 315 L HA -0.192 4.148 4.340 0.000 0.000 0.208 315 L C 2.247 179.160 176.870 0.070 0.000 1.073 315 L CA 1.420 56.318 54.840 0.097 0.000 0.745 315 L CB -0.286 41.819 42.059 0.077 0.000 0.894 315 L HN 0.249 nan 8.230 nan 0.000 0.432 316 K N -0.352 120.079 120.400 0.050 0.000 2.097 316 K HA -0.209 4.111 4.320 0.000 0.000 0.206 316 K C 2.234 178.863 176.600 0.048 0.000 1.049 316 K CA 1.113 57.424 56.287 0.040 0.000 0.933 316 K CB -0.161 32.352 32.500 0.022 0.000 0.717 316 K HN 0.031 nan 8.250 nan 0.000 0.442 317 R N 1.460 121.995 120.500 0.057 0.000 2.096 317 R HA -0.114 4.226 4.340 0.000 0.000 0.235 317 R C 1.876 178.220 176.300 0.073 0.000 1.127 317 R CA 1.731 57.870 56.100 0.065 0.000 0.968 317 R CB -0.407 29.940 30.300 0.079 0.000 0.861 317 R HN 0.212 nan 8.270 nan 0.000 0.440 318 V N -2.490 117.473 119.914 0.082 0.000 3.650 318 V HA 0.410 4.530 4.120 0.000 0.000 0.271 318 V C 1.936 178.078 176.094 0.081 0.000 1.281 318 V CA 0.593 62.943 62.300 0.083 0.000 1.120 318 V CB -0.188 31.686 31.823 0.085 0.000 0.856 318 V HN 0.272 nan 8.190 nan 0.000 0.443 319 A N 1.836 124.699 122.820 0.071 0.000 1.884 319 A HA -0.235 4.085 4.320 0.000 0.000 0.219 319 A C 2.334 179.961 177.584 0.072 0.000 1.197 319 A CA 3.144 55.219 52.037 0.064 0.000 0.637 319 A CB -1.507 17.523 19.000 0.051 0.000 0.827 319 A HN 0.547 nan 8.150 nan 0.000 0.450 320 T N 0.174 114.772 114.554 0.073 0.000 2.684 320 T HA -0.184 4.166 4.350 0.000 0.000 0.267 320 T C 1.943 176.718 174.700 0.124 0.000 1.036 320 T CA 1.924 64.075 62.100 0.085 0.000 1.148 320 T CB -0.356 68.556 68.868 0.075 0.000 0.863 320 T HN 0.475 nan 8.240 nan 0.000 0.436 321 M N 0.760 120.433 119.600 0.122 0.000 2.213 321 M HA 0.006 4.486 4.480 0.000 0.000 0.263 321 M C 2.681 179.107 176.300 0.211 0.000 1.062 321 M CA 1.389 56.776 55.300 0.146 0.000 1.105 321 M CB -0.361 32.302 32.600 0.106 0.000 1.385 321 M HN 0.283 nan 8.290 nan 0.000 0.417 322 A N -0.236 122.686 122.820 0.170 0.000 2.021 322 A HA 0.116 4.436 4.320 0.000 0.000 0.216 322 A C 1.891 179.546 177.584 0.118 0.000 1.163 322 A CA 0.850 52.995 52.037 0.180 0.000 0.676 322 A CB -0.169 18.897 19.000 0.110 0.000 0.818 322 A HN 0.476 nan 8.150 nan 0.000 0.453 323 L N -2.336 118.926 121.223 0.066 0.000 2.653 323 L HA 0.085 4.425 4.340 0.000 0.000 0.230 323 L C 2.429 179.256 176.870 -0.071 0.000 1.055 323 L CA 0.549 55.361 54.840 -0.047 0.000 0.880 323 L CB -0.361 41.693 42.059 -0.009 0.000 1.195 323 L HN 0.162 nan 8.230 nan 0.000 0.492 324 S N 0.644 116.380 115.700 0.061 0.000 2.390 324 S HA -0.299 4.171 4.470 0.000 0.000 0.234 324 S C 1.755 176.412 174.600 0.095 0.000 1.063 324 S CA 2.574 60.829 58.200 0.092 0.000 1.108 324 S CB -0.602 62.691 63.200 0.156 0.000 0.975 324 S HN 0.729 nan 8.310 nan 0.000 0.442 325 H N 0.951 120.088 119.070 0.112 0.000 2.561 325 H HA 0.144 4.700 4.556 0.000 0.000 0.278 325 H C 1.557 176.945 175.328 0.101 0.000 1.014 325 H CA 0.757 56.888 56.048 0.138 0.000 1.211 325 H CB -0.219 29.658 29.762 0.192 0.000 1.365 325 H HN 0.391 nan 8.280 nan 0.000 0.594 326 R N 0.877 121.211 120.500 -0.277 0.000 2.334 326 R HA 0.261 4.601 4.340 0.000 0.000 0.216 326 R C 0.049 176.312 176.300 -0.062 0.000 0.905 326 R CA -0.195 55.802 56.100 -0.172 0.000 1.064 326 R CB 0.359 30.512 30.300 -0.244 0.000 1.046 326 R HN 0.231 nan 8.270 nan 0.000 0.508 327 L N 1.253 122.454 121.223 -0.036 0.000 2.470 327 L HA 0.206 4.546 4.340 0.000 0.000 0.243 327 L C 1.226 178.094 176.870 -0.004 0.000 1.227 327 L CA -0.633 54.197 54.840 -0.017 0.000 0.824 327 L CB 0.083 42.136 42.059 -0.010 0.000 1.175 327 L HN 0.068 nan 8.230 nan 0.000 0.503 342 A N 0.805 123.639 122.820 0.023 0.000 1.930 342 A HA -0.163 4.157 4.320 0.000 0.000 0.217 342 A C 2.084 179.678 177.584 0.018 0.000 1.175 342 A CA 2.369 54.420 52.037 0.023 0.000 0.627 342 A CB -0.490 18.524 19.000 0.023 0.000 0.815 342 A HN 0.521 nan 8.150 nan 0.000 0.443 343 R N -0.733 119.775 120.500 0.014 0.000 2.073 343 R HA -0.113 4.227 4.340 0.000 0.000 0.234 343 R C 2.020 178.327 176.300 0.012 0.000 1.134 343 R CA 2.067 58.174 56.100 0.011 0.000 0.952 343 R CB -0.650 29.655 30.300 0.009 0.000 0.850 343 R HN 0.421 nan 8.270 nan 0.000 0.433 344 T N 0.508 115.069 114.554 0.012 0.000 2.867 344 T HA -0.066 4.284 4.350 0.000 0.000 0.268 344 T C 1.775 176.484 174.700 0.015 0.000 1.057 344 T CA 1.196 63.304 62.100 0.012 0.000 1.136 344 T CB -0.026 68.849 68.868 0.011 0.000 0.874 344 T HN 0.040 nan 8.240 nan 0.000 0.466 345 V N 1.634 121.559 119.914 0.018 0.000 2.244 345 V HA -0.116 4.004 4.120 0.000 0.000 0.244 345 V C 2.647 178.751 176.094 0.018 0.000 1.042 345 V CA 1.503 63.815 62.300 0.020 0.000 1.006 345 V CB -0.432 31.405 31.823 0.024 0.000 0.641 345 V HN 0.381 nan 8.190 nan 0.000 0.446 346 E N -0.163 120.046 120.200 0.015 0.000 2.153 346 E HA -0.227 4.123 4.350 0.000 0.000 0.194 346 E C 2.147 178.754 176.600 0.012 0.000 0.988 346 E CA 1.113 57.520 56.400 0.013 0.000 0.811 346 E CB -0.123 29.584 29.700 0.011 0.000 0.746 346 E HN 0.684 nan 8.360 nan 0.000 0.466 347 E N -0.165 120.042 120.200 0.012 0.000 2.028 347 E HA -0.081 4.269 4.350 0.000 0.000 0.190 347 E C 1.945 178.553 176.600 0.013 0.000 0.984 347 E CA 1.439 57.846 56.400 0.011 0.000 0.800 347 E CB 0.168 29.874 29.700 0.010 0.000 0.758 347 E HN 0.129 nan 8.360 nan 0.000 0.448 348 T N 0.807 115.370 114.554 0.016 0.000 2.770 348 T HA 0.014 4.364 4.350 0.000 0.000 0.263 348 T C 0.982 175.695 174.700 0.022 0.000 1.039 348 T CA 0.712 62.823 62.100 0.019 0.000 1.142 348 T CB 0.111 68.991 68.868 0.020 0.000 0.868 348 T HN 0.019 nan 8.240 nan 0.000 0.435 349 L N 2.239 123.474 121.223 0.021 0.000 2.719 349 L HA 0.349 4.689 4.340 0.000 0.000 0.236 349 L C -2.505 174.373 176.870 0.014 0.000 1.221 349 L CA -2.004 52.848 54.840 0.020 0.000 1.048 349 L CB 0.548 42.621 42.059 0.024 0.000 1.364 349 L HN -0.007 nan 8.230 nan 0.000 0.447 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 63.104 63.100 0.007 0.000 0.800 350 P CB 0.000 31.704 31.700 0.007 0.000 0.726