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 3ikm_1_C DATA FIRST_RESID 59 DATA SEQUENCE APGSGEGSEA LLEICQRRHF LSGSKQQLSR DSLLSGCHPG FGPLGVELRK DATA SEQUENCE NLAAEWWTSV VVFREQVFPV DALHHKPGPL LPGDSAFRXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS GKLRENLLHG ALEHYVNCLD LVNKRLPYGL DATA SEQUENCE AQIGVCFHPV FDTKQIRNGV KSIGEKTEAS LVWFTPPRTS NQWLDFWLRH DATA SEQUENCE RLQWWRKFAM SPSNFSSSDC QDEEGRKGNK LYYNFPWGKE LIETLWNLGD DATA SEQUENCE HELLHMYPGN VSKLHGRDGR KNVVPCVLSV NGDLDRGMLA YLYDSFQLTE DATA SEQUENCE NSFTRKKNLH RKVLKLHPCL APIKVALDVG RGPTLELRQV CQGLFNELLE DATA SEQUENCE NGISVWPGYL ETMQSSLEQL YSKYDEMSIL FTVLVTETTL ENGLIHLRSR DATA SEQUENCE DTTMKEMMHI SKLKDFLIKY ISSAKNV 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 59 A HA 0.000 nan 4.320 nan 0.000 0.244 59 A C 0.000 177.583 177.584 -0.002 0.000 1.274 59 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 59 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 60 P HA 0.006 nan 4.420 nan 0.000 0.219 60 P C 1.607 178.946 177.300 0.066 0.000 1.150 60 P CA 1.921 65.046 63.100 0.042 0.000 0.814 60 P CB -0.350 31.382 31.700 0.054 0.000 0.787 61 G N 0.776 109.612 108.800 0.060 0.000 2.421 61 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 61 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 61 G C 1.779 176.669 174.900 -0.017 0.000 1.143 61 G CA 1.109 46.256 45.100 0.079 0.000 0.784 61 G HN 0.424 nan 8.290 nan 0.000 0.541 62 S N 0.739 116.407 115.700 -0.053 0.000 2.368 62 S HA 0.040 4.510 4.470 0.000 0.000 0.224 62 S C 2.479 177.124 174.600 0.074 0.000 1.029 62 S CA 1.346 59.549 58.200 0.005 0.000 0.988 62 S CB -0.806 62.403 63.200 0.015 0.000 0.838 62 S HN 0.384 nan 8.310 nan 0.000 0.462 63 G N 2.751 111.580 108.800 0.049 0.000 2.418 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 63 G C 1.487 176.442 174.900 0.092 0.000 1.158 63 G CA 0.969 46.098 45.100 0.048 0.000 0.771 63 G HN 0.831 nan 8.290 nan 0.000 0.545 64 E N 0.268 120.535 120.200 0.112 0.000 2.110 64 E HA 0.033 4.383 4.350 0.000 0.000 0.193 64 E C 2.517 179.242 176.600 0.209 0.000 0.988 64 E CA 1.049 57.539 56.400 0.150 0.000 0.804 64 E CB -0.735 29.062 29.700 0.162 0.000 0.745 64 E HN 0.281 nan 8.360 nan 0.000 0.458 65 G N 1.064 109.994 108.800 0.216 0.000 2.402 65 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 65 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 65 G C 1.731 176.842 174.900 0.351 0.000 1.162 65 G CA 0.836 46.110 45.100 0.289 0.000 0.777 65 G HN 0.372 nan 8.290 nan 0.000 0.539 66 S N 0.342 116.219 115.700 0.295 0.000 2.356 66 S HA -0.120 4.350 4.470 0.000 0.000 0.223 66 S C 2.265 176.998 174.600 0.222 0.000 1.032 66 S CA 1.891 60.273 58.200 0.304 0.000 1.005 66 S CB -0.311 62.996 63.200 0.178 0.000 0.867 66 S HN 0.590 nan 8.310 nan 0.000 0.449 67 E N 0.963 121.262 120.200 0.164 0.000 2.058 67 E HA -0.132 4.218 4.350 0.000 0.000 0.194 67 E C 2.448 179.127 176.600 0.133 0.000 0.997 67 E CA 1.100 57.572 56.400 0.120 0.000 0.801 67 E CB -0.399 29.361 29.700 0.099 0.000 0.746 67 E HN 0.612 nan 8.360 nan 0.000 0.450 68 A N 1.453 124.394 122.820 0.201 0.000 1.859 68 A HA -0.205 4.115 4.320 0.000 0.000 0.217 68 A C 2.167 179.808 177.584 0.094 0.000 1.198 68 A CA 1.476 53.639 52.037 0.210 0.000 0.629 68 A CB -0.655 18.618 19.000 0.456 0.000 0.830 68 A HN 0.243 nan 8.150 nan 0.000 0.446 69 L N -1.118 120.261 121.223 0.259 0.000 2.478 69 L HA 0.068 4.408 4.340 0.000 0.000 0.223 69 L C 1.837 178.713 176.870 0.009 0.000 1.140 69 L CA 1.070 55.958 54.840 0.080 0.000 0.842 69 L CB -0.191 42.017 42.059 0.248 0.000 0.953 69 L HN 0.431 nan 8.230 nan 0.000 0.452 70 L N -1.042 120.227 121.223 0.076 0.000 2.265 70 L HA 0.016 4.356 4.340 0.000 0.000 0.195 70 L C 2.297 179.193 176.870 0.042 0.000 1.083 70 L CA 1.353 56.236 54.840 0.072 0.000 0.798 70 L CB -0.763 41.351 42.059 0.091 0.000 0.989 70 L HN 0.332 nan 8.230 nan 0.000 0.472 71 E N 1.078 121.299 120.200 0.035 0.000 2.086 71 E HA -0.292 4.058 4.350 0.000 0.000 0.205 71 E C 2.108 178.704 176.600 -0.006 0.000 1.027 71 E CA 2.003 58.414 56.400 0.019 0.000 0.830 71 E CB -0.355 29.357 29.700 0.021 0.000 0.751 71 E HN 0.457 nan 8.360 nan 0.000 0.456 72 I N 1.056 121.592 120.570 -0.057 0.000 2.399 72 I HA -0.294 3.876 4.170 0.000 0.000 0.254 72 I C 2.692 178.784 176.117 -0.041 0.000 1.146 72 I CA 0.841 62.077 61.300 -0.107 0.000 1.412 72 I CB -1.447 36.399 38.000 -0.258 0.000 1.076 72 I HN 0.282 nan 8.210 nan 0.000 0.432 73 C N 0.342 119.656 119.300 0.023 0.000 2.467 73 C HA -0.107 4.353 4.460 0.000 0.000 0.279 73 C C 2.877 177.949 174.990 0.137 0.000 1.347 73 C CA 0.737 59.842 59.018 0.145 0.000 1.748 73 C CB -0.833 27.039 27.740 0.221 0.000 1.977 73 C HN 0.626 nan 8.230 nan 0.000 0.501 74 Q N 1.257 121.108 119.800 0.084 0.000 1.990 74 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 74 Q C 1.510 177.582 176.000 0.120 0.000 0.980 74 Q CA 1.017 56.869 55.803 0.082 0.000 0.832 74 Q CB -0.226 28.543 28.738 0.051 0.000 0.897 74 Q HN 0.529 nan 8.270 nan 0.000 0.427 75 R N 0.047 120.588 120.500 0.069 0.000 2.822 75 R HA 0.122 4.462 4.340 0.000 0.000 0.277 75 R C -0.084 176.202 176.300 -0.023 0.000 1.102 75 R CA 0.403 56.525 56.100 0.036 0.000 1.207 75 R CB 0.327 30.616 30.300 -0.018 0.000 1.139 75 R HN 0.381 nan 8.270 nan 0.000 0.557 76 R N 0.700 121.072 120.500 -0.213 0.000 3.932 76 R HA -0.212 4.128 4.340 0.000 0.000 0.318 76 R C -0.672 175.515 176.300 -0.187 0.000 1.219 76 R CA 1.053 56.962 56.100 -0.319 0.000 0.889 76 R CB -2.039 28.150 30.300 -0.185 0.000 1.309 76 R HN 0.803 nan 8.270 nan 0.000 0.537 77 H N -2.409 116.679 119.070 0.030 0.000 2.394 77 H HA -0.220 4.336 4.556 0.000 0.000 0.322 77 H C 0.475 175.894 175.328 0.152 0.000 1.012 77 H CA 1.390 57.478 56.048 0.067 0.000 1.084 77 H CB -1.608 28.183 29.762 0.049 0.000 1.597 77 H HN 0.413 nan 8.280 nan 0.000 0.375 78 F N 0.354 120.383 119.950 0.132 0.000 2.680 78 F HA 0.264 4.791 4.527 0.000 0.000 0.290 78 F C 0.209 176.126 175.800 0.196 0.000 1.114 78 F CA -0.042 58.040 58.000 0.137 0.000 1.333 78 F CB 0.846 39.896 39.000 0.082 0.000 1.091 78 F HN 0.145 nan 8.300 nan 0.000 0.606 79 L N 1.279 122.489 121.223 -0.022 0.000 2.384 79 L HA 0.301 4.641 4.340 0.000 0.000 0.261 79 L C 1.395 178.230 176.870 -0.059 0.000 1.024 79 L CA -0.064 54.694 54.840 -0.137 0.000 0.899 79 L CB 0.267 42.270 42.059 -0.093 0.000 1.243 79 L HN 0.007 nan 8.230 nan 0.000 0.449 80 S N 2.322 117.987 115.700 -0.060 0.000 2.390 80 S HA -0.173 4.297 4.470 0.000 0.000 0.234 80 S C 1.109 175.680 174.600 -0.049 0.000 1.063 80 S CA 1.823 59.999 58.200 -0.041 0.000 1.108 80 S CB -0.069 63.114 63.200 -0.029 0.000 0.975 80 S HN 0.765 nan 8.310 nan 0.000 0.442 81 G N 0.109 108.870 108.800 -0.064 0.000 2.448 81 G HA2 0.518 4.478 3.960 0.000 0.000 0.285 81 G HA3 0.518 4.478 3.960 0.000 0.000 0.285 81 G C -0.590 174.291 174.900 -0.031 0.000 1.176 81 G CA -0.279 44.791 45.100 -0.051 0.000 0.852 81 G HN 0.340 nan 8.290 nan 0.000 0.530 82 S N -0.013 115.673 115.700 -0.023 0.000 2.638 82 S HA 0.836 5.306 4.470 0.000 0.000 0.302 82 S C -0.133 174.459 174.600 -0.014 0.000 1.096 82 S CA -0.387 57.806 58.200 -0.012 0.000 0.953 82 S CB 1.022 64.219 63.200 -0.005 0.000 1.107 82 S HN 0.921 nan 8.310 nan 0.000 0.503 83 K N 0.182 120.577 120.400 -0.010 0.000 9.391 83 K HA -0.135 4.185 4.320 0.000 0.000 0.979 83 K C 0.183 176.775 176.600 -0.014 0.000 1.543 83 K CA 0.128 56.408 56.287 -0.012 0.000 0.876 83 K CB -1.143 31.348 32.500 -0.015 0.000 1.409 83 K HN 0.515 nan 8.250 nan 0.000 0.461 84 Q N 1.163 120.954 119.800 -0.016 0.000 2.123 84 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 84 Q C 1.498 177.486 176.000 -0.020 0.000 0.966 84 Q CA 1.871 57.661 55.803 -0.020 0.000 0.845 84 Q CB 0.147 28.873 28.738 -0.020 0.000 0.907 84 Q HN 0.392 nan 8.270 nan 0.000 0.439 85 Q N -0.377 119.413 119.800 -0.017 0.000 2.515 85 Q HA -0.119 4.221 4.340 0.000 0.000 0.215 85 Q C 1.073 177.077 176.000 0.007 0.000 0.983 85 Q CA 0.775 56.571 55.803 -0.011 0.000 0.905 85 Q CB 0.161 28.886 28.738 -0.021 0.000 0.961 85 Q HN 0.350 nan 8.270 nan 0.000 0.503 86 L N -0.580 120.640 121.223 -0.005 0.000 2.316 86 L HA 0.073 4.413 4.340 0.000 0.000 0.207 86 L C 0.899 177.752 176.870 -0.028 0.000 1.070 86 L CA 0.440 55.274 54.840 -0.009 0.000 0.820 86 L CB -0.542 41.511 42.059 -0.011 0.000 0.992 86 L HN -0.200 nan 8.230 nan 0.000 0.466 87 S N 1.111 116.790 115.700 -0.035 0.000 2.817 87 S HA -0.188 4.282 4.470 0.000 0.000 0.333 87 S C 1.563 176.112 174.600 -0.084 0.000 1.227 87 S CA 0.414 58.578 58.200 -0.060 0.000 1.027 87 S CB 0.018 63.180 63.200 -0.064 0.000 0.732 87 S HN 0.370 nan 8.310 nan 0.000 0.499 88 R N 3.501 123.925 120.500 -0.127 0.000 2.293 88 R HA -0.369 3.971 4.340 0.000 0.000 0.245 88 R C 1.202 177.422 176.300 -0.133 0.000 1.105 88 R CA 3.035 59.026 56.100 -0.181 0.000 0.916 88 R CB -1.263 28.775 30.300 -0.436 0.000 0.963 88 R HN 0.774 nan 8.270 nan 0.000 0.429 89 D N 0.291 120.605 120.400 -0.144 0.000 2.116 89 D HA -0.200 4.440 4.640 0.000 0.000 0.193 89 D C 2.115 178.388 176.300 -0.045 0.000 0.998 89 D CA 2.107 56.057 54.000 -0.084 0.000 0.836 89 D CB -0.324 40.424 40.800 -0.085 0.000 0.951 89 D HN 0.569 nan 8.370 nan 0.000 0.449 90 S N 0.535 116.209 115.700 -0.044 0.000 2.368 90 S HA -0.138 4.332 4.470 0.000 0.000 0.224 90 S C 2.017 176.612 174.600 -0.009 0.000 1.029 90 S CA 0.675 58.864 58.200 -0.018 0.000 0.988 90 S CB -0.782 62.407 63.200 -0.017 0.000 0.838 90 S HN 0.320 nan 8.310 nan 0.000 0.462 91 L N 1.274 122.472 121.223 -0.041 0.000 2.013 91 L HA 0.005 4.345 4.340 0.000 0.000 0.212 91 L C 2.313 179.115 176.870 -0.113 0.000 1.073 91 L CA 1.798 56.581 54.840 -0.096 0.000 0.753 91 L CB -0.683 41.328 42.059 -0.081 0.000 0.890 91 L HN 0.379 nan 8.230 nan 0.000 0.432 92 L N -0.535 120.658 121.223 -0.049 0.000 2.275 92 L HA -0.133 4.207 4.340 0.000 0.000 0.215 92 L C 2.538 179.416 176.870 0.014 0.000 1.119 92 L CA 1.189 56.020 54.840 -0.016 0.000 0.790 92 L CB -0.320 41.744 42.059 0.009 0.000 0.919 92 L HN 0.624 nan 8.230 nan 0.000 0.443 93 S N -1.480 114.231 115.700 0.019 0.000 2.388 93 S HA 0.119 4.589 4.470 0.000 0.000 0.223 93 S C 1.515 176.168 174.600 0.089 0.000 1.034 93 S CA 0.550 58.776 58.200 0.043 0.000 0.963 93 S CB 0.315 63.526 63.200 0.019 0.000 0.827 93 S HN 0.424 nan 8.310 nan 0.000 0.481 94 G N 0.587 109.468 108.800 0.135 0.000 2.159 94 G HA2 -0.214 3.746 3.960 0.000 0.000 0.170 94 G HA3 -0.214 3.746 3.960 0.000 0.000 0.170 94 G C 0.339 175.392 174.900 0.255 0.000 1.007 94 G CA -0.187 45.121 45.100 0.346 0.000 0.672 94 G HN 1.287 nan 8.290 nan 0.000 0.507 95 C N 1.817 121.195 119.300 0.131 0.000 2.271 95 C HA 0.671 5.131 4.460 0.000 0.000 0.364 95 C C 0.961 175.928 174.990 -0.039 0.000 1.337 95 C CA -0.760 58.250 59.018 -0.013 0.000 1.753 95 C CB -2.311 25.418 27.740 -0.019 0.000 2.123 95 C HN 0.649 nan 8.230 nan 0.000 0.577 96 H N -1.159 117.847 119.070 -0.107 0.000 2.483 96 H HA 0.456 5.012 4.556 0.000 0.000 0.338 96 H C -2.371 172.867 175.328 -0.151 0.000 1.152 96 H CA -2.413 53.551 56.048 -0.140 0.000 1.264 96 H CB 0.468 30.106 29.762 -0.207 0.000 1.510 96 H HN -0.008 nan 8.280 nan 0.000 0.530 97 P HA 0.144 nan 4.420 nan 0.000 0.225 97 P C 0.429 177.601 177.300 -0.214 0.000 1.156 97 P CA 1.763 64.745 63.100 -0.197 0.000 0.787 97 P CB 0.415 32.054 31.700 -0.103 0.000 0.802 98 G N -1.837 106.860 108.800 -0.171 0.000 2.334 98 G HA2 0.208 4.168 3.960 0.000 0.000 0.249 98 G HA3 0.208 4.168 3.960 0.000 0.000 0.249 98 G C -1.639 173.004 174.900 -0.427 0.000 1.327 98 G CA -0.906 44.044 45.100 -0.249 0.000 0.979 98 G HN 0.037 nan 8.290 nan 0.000 0.471 99 F N 0.431 120.307 119.950 -0.125 0.000 2.588 99 F HA 0.701 5.228 4.527 0.000 0.000 0.314 99 F C 1.018 176.705 175.800 -0.189 0.000 1.069 99 F CA -0.574 57.236 58.000 -0.317 0.000 0.931 99 F CB 1.673 40.345 39.000 -0.546 0.000 1.260 99 F HN 0.822 nan 8.300 nan 0.000 0.465 100 G N 0.553 109.376 108.800 0.040 0.000 2.683 100 G HA2 0.312 4.272 3.960 0.000 0.000 0.260 100 G HA3 0.312 4.272 3.960 0.000 0.000 0.260 100 G C -2.121 172.862 174.900 0.138 0.000 1.238 100 G CA -1.069 44.107 45.100 0.126 0.000 0.934 100 G HN 0.424 nan 8.290 nan 0.000 0.534 101 P HA -0.099 nan 4.420 nan 0.000 0.216 101 P C 2.142 179.536 177.300 0.156 0.000 1.150 101 P CA 0.451 63.636 63.100 0.142 0.000 0.837 101 P CB 0.080 31.890 31.700 0.183 0.000 0.786 102 L N -0.508 120.840 121.223 0.208 0.000 2.043 102 L HA -0.170 4.170 4.340 0.000 0.000 0.212 102 L C 2.312 179.415 176.870 0.389 0.000 1.075 102 L CA 2.233 57.221 54.840 0.248 0.000 0.752 102 L CB -1.329 40.895 42.059 0.275 0.000 0.891 102 L HN 0.034 nan 8.230 nan 0.000 0.432 103 G N -0.728 108.306 108.800 0.391 0.000 2.491 103 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 103 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 103 G C 1.460 176.346 174.900 -0.022 0.000 1.180 103 G CA 1.282 46.445 45.100 0.105 0.000 0.774 103 G HN 0.351 nan 8.290 nan 0.000 0.562 104 V N 0.636 120.513 119.914 -0.061 0.000 2.295 104 V HA -0.142 3.978 4.120 0.000 0.000 0.246 104 V C 2.773 178.849 176.094 -0.029 0.000 1.049 104 V CA 2.006 64.245 62.300 -0.101 0.000 1.024 104 V CB -0.483 31.319 31.823 -0.035 0.000 0.648 104 V HN 0.276 nan 8.190 nan 0.000 0.447 105 E N 0.039 120.262 120.200 0.038 0.000 2.085 105 E HA -0.231 4.119 4.350 0.000 0.000 0.194 105 E C 2.103 178.721 176.600 0.031 0.000 0.994 105 E CA 1.486 57.910 56.400 0.040 0.000 0.801 105 E CB -0.425 29.311 29.700 0.060 0.000 0.743 105 E HN 0.487 nan 8.360 nan 0.000 0.453 106 L N 1.274 122.534 121.223 0.061 0.000 1.973 106 L HA -0.107 4.233 4.340 0.000 0.000 0.208 106 L C 2.513 179.397 176.870 0.024 0.000 1.073 106 L CA 1.968 56.833 54.840 0.041 0.000 0.746 106 L CB -0.756 41.340 42.059 0.062 0.000 0.891 106 L HN -0.069 nan 8.230 nan 0.000 0.433 107 R N -0.376 120.128 120.500 0.008 0.000 2.117 107 R HA -0.235 4.105 4.340 0.000 0.000 0.243 107 R C 2.464 178.745 176.300 -0.031 0.000 1.143 107 R CA 1.977 58.052 56.100 -0.041 0.000 0.968 107 R CB -0.261 29.920 30.300 -0.198 0.000 0.863 107 R HN 0.479 nan 8.270 nan 0.000 0.444 108 K N 0.015 120.393 120.400 -0.036 0.000 2.001 108 K HA -0.136 4.184 4.320 0.000 0.000 0.208 108 K C 1.701 178.306 176.600 0.009 0.000 1.048 108 K CA 1.599 57.873 56.287 -0.021 0.000 0.932 108 K CB -0.113 32.373 32.500 -0.023 0.000 0.715 108 K HN 0.216 nan 8.250 nan 0.000 0.437 109 N N 1.474 120.181 118.700 0.011 0.000 2.037 109 N HA -0.236 4.504 4.740 0.000 0.000 0.196 109 N C 1.857 177.386 175.510 0.031 0.000 1.034 109 N CA 1.193 54.256 53.050 0.021 0.000 0.861 109 N CB -0.569 37.923 38.487 0.009 0.000 1.039 109 N HN 0.095 nan 8.380 nan 0.000 0.427 110 L N 1.216 122.449 121.223 0.016 0.000 1.933 110 L HA -0.196 4.144 4.340 0.000 0.000 0.220 110 L C 2.341 179.308 176.870 0.162 0.000 1.078 110 L CA 2.134 57.001 54.840 0.046 0.000 0.773 110 L CB -1.337 40.756 42.059 0.056 0.000 0.890 110 L HN 0.225 nan 8.230 nan 0.000 0.434 111 A N -0.704 122.195 122.820 0.132 0.000 1.894 111 A HA -0.376 3.944 4.320 0.000 0.000 0.220 111 A C 2.416 180.206 177.584 0.344 0.000 1.237 111 A CA 3.389 55.553 52.037 0.212 0.000 0.660 111 A CB -1.610 17.449 19.000 0.099 0.000 0.835 111 A HN 0.689 nan 8.150 nan 0.000 0.461 112 A N -1.014 121.918 122.820 0.186 0.000 1.859 112 A HA -0.253 4.067 4.320 0.000 0.000 0.217 112 A C 2.018 179.754 177.584 0.254 0.000 1.198 112 A CA 2.594 54.736 52.037 0.174 0.000 0.629 112 A CB -0.700 18.344 19.000 0.073 0.000 0.830 112 A HN 0.604 nan 8.150 nan 0.000 0.446 113 E N -1.158 119.157 120.200 0.191 0.000 2.077 113 E HA -0.214 4.136 4.350 0.000 0.000 0.193 113 E C 1.714 178.469 176.600 0.258 0.000 0.989 113 E CA 1.662 58.165 56.400 0.172 0.000 0.800 113 E CB -0.499 29.193 29.700 -0.014 0.000 0.746 113 E HN 0.733 nan 8.360 nan 0.000 0.452 114 W N 0.053 121.405 121.300 0.088 0.000 2.381 114 W HA -0.144 4.516 4.660 0.000 0.000 0.301 114 W C 2.051 178.470 176.519 -0.166 0.000 1.205 114 W CA 1.724 58.941 57.345 -0.213 0.000 1.285 114 W CB -0.616 28.594 29.460 -0.415 0.000 1.133 114 W HN 0.232 nan 8.180 nan 0.000 0.521 115 W N 1.686 123.052 121.300 0.111 0.000 2.318 115 W HA -0.308 4.352 4.660 0.000 0.000 0.313 115 W C 2.469 178.856 176.519 -0.220 0.000 1.221 115 W CA 3.287 60.589 57.345 -0.071 0.000 1.266 115 W CB -1.279 28.267 29.460 0.143 0.000 1.150 115 W HN 0.036 nan 8.180 nan 0.000 0.496 116 T N 0.348 114.997 114.554 0.159 0.000 2.624 116 T HA -0.263 4.087 4.350 0.000 0.000 0.268 116 T C 2.127 176.759 174.700 -0.113 0.000 1.041 116 T CA 3.498 65.650 62.100 0.087 0.000 1.159 116 T CB -0.794 68.162 68.868 0.146 0.000 0.863 116 T HN 0.200 nan 8.240 nan 0.000 0.434 117 S N 1.008 116.599 115.700 -0.182 0.000 2.359 117 S HA -0.120 4.350 4.470 0.000 0.000 0.223 117 S C 2.103 176.463 174.600 -0.400 0.000 1.039 117 S CA 1.401 59.476 58.200 -0.209 0.000 1.042 117 S CB -1.300 61.775 63.200 -0.210 0.000 0.915 117 S HN 0.372 nan 8.310 nan 0.000 0.439 118 V N 1.916 121.372 119.914 -0.763 0.000 2.282 118 V HA -0.198 3.922 4.120 0.000 0.000 0.249 118 V C 2.412 178.159 176.094 -0.578 0.000 1.057 118 V CA 1.948 63.747 62.300 -0.836 0.000 1.032 118 V CB -0.590 30.386 31.823 -1.412 0.000 0.645 118 V HN 0.463 nan 8.190 nan 0.000 0.447 119 V N 0.284 119.872 119.914 -0.543 0.000 2.427 119 V HA -0.191 3.929 4.120 0.000 0.000 0.248 119 V C 2.472 178.480 176.094 -0.142 0.000 1.051 119 V CA 1.828 63.950 62.300 -0.296 0.000 1.048 119 V CB -0.744 31.018 31.823 -0.101 0.000 0.666 119 V HN 0.598 nan 8.190 nan 0.000 0.456 120 V N -0.913 118.937 119.914 -0.107 0.000 2.217 120 V HA -0.272 3.848 4.120 0.000 0.000 0.248 120 V C 1.357 177.440 176.094 -0.019 0.000 1.050 120 V CA 1.257 63.536 62.300 -0.035 0.000 1.007 120 V CB -0.879 30.948 31.823 0.006 0.000 0.639 120 V HN 0.314 nan 8.190 nan 0.000 0.452 121 F N 1.478 121.350 119.950 -0.130 0.000 2.626 121 F HA 0.188 4.715 4.527 0.000 0.000 0.354 121 F C 2.051 177.784 175.800 -0.113 0.000 1.168 121 F CA 0.704 58.637 58.000 -0.112 0.000 1.368 121 F CB 0.242 39.161 39.000 -0.136 0.000 1.092 121 F HN 0.140 nan 8.300 nan 0.000 0.612 122 R N 0.873 121.022 120.500 -0.585 0.000 2.295 122 R HA -0.226 4.114 4.340 0.000 0.000 0.265 122 R C -0.320 175.938 176.300 -0.069 0.000 1.203 122 R CA 1.752 57.656 56.100 -0.325 0.000 1.023 122 R CB -0.482 29.589 30.300 -0.382 0.000 0.880 122 R HN 0.626 nan 8.270 nan 0.000 0.481 123 E N 0.354 120.576 120.200 0.036 0.000 2.238 123 E HA 0.214 4.564 4.350 0.000 0.000 0.267 123 E C -0.839 175.677 176.600 -0.141 0.000 0.887 123 E CA -0.853 55.519 56.400 -0.047 0.000 0.769 123 E CB 1.822 31.491 29.700 -0.051 0.000 1.187 123 E HN -0.033 nan 8.360 nan 0.000 0.416 124 Q N 1.149 120.843 119.800 -0.178 0.000 2.795 124 Q HA 0.391 4.731 4.340 0.000 0.000 0.225 124 Q C -1.767 173.965 176.000 -0.446 0.000 0.967 124 Q CA -0.615 55.003 55.803 -0.308 0.000 1.105 124 Q CB 0.343 28.928 28.738 -0.254 0.000 1.759 124 Q HN 0.606 nan 8.270 nan 0.000 0.514 125 V N -0.114 119.390 119.914 -0.683 0.000 3.098 125 V HA 0.910 5.030 4.120 0.000 0.000 0.310 125 V C -1.815 173.497 176.094 -1.303 0.000 1.515 125 V CA -0.724 60.880 62.300 -1.159 0.000 1.020 125 V CB 2.164 33.776 31.823 -0.351 0.000 1.053 125 V HN 0.648 nan 8.190 nan 0.000 0.476 126 F N -0.604 119.412 119.950 0.110 0.000 2.588 126 F HA 0.779 5.306 4.527 0.000 0.000 0.314 126 F C -1.915 173.956 175.800 0.118 0.000 1.069 126 F CA -2.102 55.977 58.000 0.132 0.000 0.931 126 F CB 1.494 40.624 39.000 0.216 0.000 1.260 126 F HN 0.379 nan 8.300 nan 0.000 0.465 127 P HA -0.077 nan 4.420 nan 0.000 0.234 127 P C 1.128 178.458 177.300 0.049 0.000 1.167 127 P CA 1.114 64.254 63.100 0.066 0.000 0.763 127 P CB 0.833 32.546 31.700 0.022 0.000 0.835 128 V N -0.370 119.718 119.914 0.290 0.000 0.516 128 V HA -0.414 3.706 4.120 0.000 0.000 0.092 128 V C 1.817 178.025 176.094 0.190 0.000 2.243 128 V CA 2.791 65.306 62.300 0.358 0.000 3.573 128 V CB -1.848 30.280 31.823 0.508 0.000 0.862 128 V HN 0.267 nan 8.190 nan 0.000 0.902 129 D N -0.912 119.523 120.400 0.059 0.000 2.468 129 D HA 0.510 5.150 4.640 0.000 0.000 0.243 129 D C 0.534 176.845 176.300 0.018 0.000 0.994 129 D CA 1.593 55.626 54.000 0.055 0.000 0.932 129 D CB 0.631 41.483 40.800 0.086 0.000 1.078 129 D HN 1.953 nan 8.370 nan 0.000 0.473 130 A N -0.249 122.549 122.820 -0.036 0.000 1.937 130 A HA -0.000 4.320 4.320 0.000 0.000 0.245 130 A C -1.219 176.356 177.584 -0.015 0.000 1.310 130 A CA -0.107 51.918 52.037 -0.020 0.000 0.668 130 A CB -1.657 17.356 19.000 0.021 0.000 1.247 130 A HN 0.260 nan 8.150 nan 0.000 0.260 131 L N 4.167 125.333 121.223 -0.096 0.000 2.377 131 L HA 0.559 4.899 4.340 0.000 0.000 0.270 131 L C 1.304 178.180 176.870 0.010 0.000 0.991 131 L CA -0.096 54.638 54.840 -0.177 0.000 0.851 131 L CB 0.716 42.200 42.059 -0.958 0.000 1.218 131 L HN 0.760 nan 8.230 nan 0.000 0.420 132 H N 2.311 121.393 119.070 0.020 0.000 2.266 132 H HA -0.232 4.324 4.556 0.000 0.000 0.286 132 H C 1.030 176.449 175.328 0.152 0.000 1.102 132 H CA 2.036 58.150 56.048 0.110 0.000 1.182 132 H CB -0.382 29.442 29.762 0.103 0.000 1.345 132 H HN 0.672 nan 8.280 nan 0.000 0.485 133 H N -0.877 118.294 119.070 0.170 0.000 1.452 133 H HA -0.312 4.244 4.556 0.000 0.000 0.090 133 H C 1.320 176.667 175.328 0.032 0.000 0.964 133 H CA 1.279 57.375 56.048 0.081 0.000 1.901 133 H CB -0.980 28.836 29.762 0.090 0.000 2.257 133 H HN 0.470 nan 8.280 nan 0.000 0.961 134 K N -0.279 120.249 120.400 0.212 0.000 3.193 134 K HA -0.156 4.164 4.320 0.000 0.000 0.294 134 K C -2.259 174.342 176.600 0.002 0.000 1.185 134 K CA 0.612 56.941 56.287 0.070 0.000 0.866 134 K CB -0.894 31.619 32.500 0.021 0.000 1.227 134 K HN 0.458 nan 8.250 nan 0.000 0.467 135 P HA 0.207 nan 4.420 nan 0.000 0.266 135 P C 0.142 177.430 177.300 -0.020 0.000 1.195 135 P CA 0.908 63.987 63.100 -0.034 0.000 0.768 135 P CB 1.330 32.996 31.700 -0.057 0.000 0.838 136 G N 2.570 111.362 108.800 -0.014 0.000 2.358 136 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 136 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 136 G C -3.440 171.457 174.900 -0.005 0.000 1.537 136 G CA -0.891 44.205 45.100 -0.006 0.000 0.928 136 G HN 0.531 nan 8.290 nan 0.000 0.656 137 P HA 0.836 nan 4.420 nan 0.000 0.308 137 P C 0.580 177.878 177.300 -0.003 0.000 1.416 137 P CA -0.696 62.403 63.100 -0.003 0.000 1.059 137 P CB 1.985 33.683 31.700 -0.004 0.000 1.289 138 L N 0.008 121.231 121.223 -0.001 0.000 5.850 138 L HA -0.311 4.029 4.340 0.000 0.000 0.053 138 L C 2.018 178.890 176.870 0.003 0.000 2.960 138 L CA 1.413 56.254 54.840 0.001 0.000 1.381 138 L CB -2.266 39.792 42.059 -0.003 0.000 3.034 138 L HN 0.430 nan 8.230 nan 0.000 1.055 139 L N 1.438 122.656 121.223 -0.008 0.000 2.123 139 L HA -0.216 4.124 4.340 0.000 0.000 0.217 139 L C 0.158 177.017 176.870 -0.018 0.000 1.081 139 L CA 2.419 57.245 54.840 -0.023 0.000 0.772 139 L CB -1.893 40.131 42.059 -0.058 0.000 0.890 139 L HN 0.620 nan 8.230 nan 0.000 0.437 140 P HA -0.041 nan 4.420 nan 0.000 0.210 140 P C 0.747 178.142 177.300 0.158 0.000 1.192 140 P CA 1.337 64.475 63.100 0.064 0.000 0.913 140 P CB -0.099 31.644 31.700 0.071 0.000 0.774 141 G N -0.032 108.815 108.800 0.079 0.000 2.420 141 G HA2 0.425 4.385 3.960 0.000 0.000 0.331 141 G HA3 0.425 4.385 3.960 0.000 0.000 0.331 141 G C -1.515 173.404 174.900 0.032 0.000 1.168 141 G CA -0.273 44.861 45.100 0.056 0.000 0.936 141 G HN -0.050 nan 8.290 nan 0.000 0.479 142 D N 0.531 120.942 120.400 0.017 0.000 2.414 142 D HA 0.343 4.983 4.640 0.000 0.000 0.232 142 D C 0.209 176.497 176.300 -0.020 0.000 1.070 142 D CA -0.126 53.876 54.000 0.003 0.000 0.839 142 D CB 1.764 42.566 40.800 0.004 0.000 1.079 142 D HN 0.250 nan 8.370 nan 0.000 0.521 143 S N 1.490 117.184 115.700 -0.011 0.000 2.525 143 S HA 0.410 4.880 4.470 0.000 0.000 0.285 143 S C -0.282 174.309 174.600 -0.015 0.000 1.283 143 S CA -0.449 57.744 58.200 -0.012 0.000 1.072 143 S CB 0.051 63.255 63.200 0.005 0.000 0.867 143 S HN 0.475 nan 8.310 nan 0.000 0.492 144 A N 5.120 127.908 122.820 -0.055 0.000 2.605 144 A HA 0.741 5.061 4.320 0.000 0.000 0.293 144 A C -0.142 177.445 177.584 0.005 0.000 1.216 144 A CA -0.570 51.424 52.037 -0.072 0.000 0.742 144 A CB -0.098 18.730 19.000 -0.288 0.000 1.170 144 A HN 0.863 nan 8.150 nan 0.000 0.443 145 F N 0.300 120.208 119.950 -0.069 0.000 2.462 145 F HA -0.069 4.458 4.527 0.000 0.000 0.739 145 F C 0.630 176.336 175.800 -0.155 0.000 0.495 145 F CA 0.797 58.724 58.000 -0.121 0.000 0.840 145 F CB -1.223 37.687 39.000 -0.151 0.000 2.096 145 F HN 0.753 nan 8.300 nan 0.000 0.271 179 G N -0.017 108.840 108.800 0.096 0.000 2.506 179 G HA2 0.524 4.484 3.960 0.000 0.000 0.292 179 G HA3 0.524 4.484 3.960 0.000 0.000 0.292 179 G C -2.143 172.768 174.900 0.017 0.000 1.425 179 G CA 0.014 45.140 45.100 0.043 0.000 0.788 179 G HN 0.597 nan 8.290 nan 0.000 0.490 180 K N 0.583 120.971 120.400 -0.020 0.000 2.679 180 K HA 0.631 4.951 4.320 0.000 0.000 0.188 180 K C -1.197 175.378 176.600 -0.041 0.000 1.055 180 K CA -0.463 55.812 56.287 -0.020 0.000 1.006 180 K CB -0.482 32.009 32.500 -0.016 0.000 1.317 180 K HN 0.431 nan 8.250 nan 0.000 0.584 181 L N 3.411 124.610 121.223 -0.041 0.000 2.464 181 L HA 0.572 4.912 4.340 0.000 0.000 0.266 181 L C -0.096 176.810 176.870 0.061 0.000 0.965 181 L CA -1.375 53.435 54.840 -0.050 0.000 0.833 181 L CB 1.964 43.815 42.059 -0.348 0.000 1.296 181 L HN 0.302 nan 8.230 nan 0.000 0.405 182 R N 1.974 122.519 120.500 0.075 0.000 2.503 182 R HA -0.076 4.264 4.340 0.000 0.000 0.271 182 R C -0.050 176.300 176.300 0.084 0.000 0.960 182 R CA 0.219 56.354 56.100 0.059 0.000 1.104 182 R CB 0.506 30.825 30.300 0.030 0.000 0.879 182 R HN 0.622 nan 8.270 nan 0.000 0.420 183 E N 1.002 121.243 120.200 0.067 0.000 2.606 183 E HA 0.082 4.432 4.350 0.000 0.000 0.224 183 E C -0.518 176.134 176.600 0.087 0.000 0.930 183 E CA 0.011 56.470 56.400 0.098 0.000 1.125 183 E CB 0.616 30.375 29.700 0.098 0.000 1.123 183 E HN 0.478 nan 8.360 nan 0.000 0.522 184 N N 1.291 120.035 118.700 0.073 0.000 2.690 184 N HA 0.225 4.965 4.740 0.000 0.000 0.255 184 N C 0.972 176.537 175.510 0.093 0.000 1.195 184 N CA -0.075 53.028 53.050 0.089 0.000 0.790 184 N CB 1.105 39.672 38.487 0.134 0.000 1.216 184 N HN -0.033 nan 8.380 nan 0.000 0.528 185 L N 0.584 121.839 121.223 0.053 0.000 2.189 185 L HA -0.177 4.163 4.340 0.000 0.000 0.214 185 L C 2.206 179.109 176.870 0.055 0.000 1.097 185 L CA 1.201 56.063 54.840 0.036 0.000 0.764 185 L CB -0.090 41.975 42.059 0.011 0.000 0.900 185 L HN 0.456 nan 8.230 nan 0.000 0.436 186 L N -0.872 120.388 121.223 0.062 0.000 2.017 186 L HA -0.268 4.072 4.340 0.000 0.000 0.208 186 L C 2.568 179.504 176.870 0.110 0.000 1.073 186 L CA 1.712 56.587 54.840 0.059 0.000 0.745 186 L CB -0.470 41.614 42.059 0.043 0.000 0.894 186 L HN 0.237 nan 8.230 nan 0.000 0.432 187 H N -0.265 118.845 119.070 0.066 0.000 2.255 187 H HA -0.221 4.335 4.556 0.000 0.000 0.290 187 H C 2.050 177.454 175.328 0.125 0.000 1.087 187 H CA 2.527 58.635 56.048 0.100 0.000 1.213 187 H CB -0.738 29.075 29.762 0.084 0.000 1.349 187 H HN 0.458 nan 8.280 nan 0.000 0.487 188 G N -0.079 108.901 108.800 0.300 0.000 2.446 188 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 188 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 188 G C 1.942 176.879 174.900 0.061 0.000 1.168 188 G CA 1.325 46.541 45.100 0.194 0.000 0.771 188 G HN 0.712 nan 8.290 nan 0.000 0.551 189 A N 0.377 123.221 122.820 0.039 0.000 2.104 189 A HA -0.096 4.224 4.320 0.000 0.000 0.223 189 A C 2.408 180.147 177.584 0.258 0.000 1.164 189 A CA 1.755 53.835 52.037 0.072 0.000 0.659 189 A CB -0.362 18.660 19.000 0.036 0.000 0.808 189 A HN 0.435 nan 8.150 nan 0.000 0.465 190 L N -1.904 119.474 121.223 0.257 0.000 2.049 190 L HA -0.098 4.242 4.340 0.000 0.000 0.203 190 L C 2.532 179.651 176.870 0.415 0.000 1.074 190 L CA 1.460 56.529 54.840 0.381 0.000 0.749 190 L CB -0.664 41.507 42.059 0.187 0.000 0.907 190 L HN 0.324 nan 8.230 nan 0.000 0.439 191 E N 0.090 120.499 120.200 0.348 0.000 2.049 191 E HA -0.266 4.084 4.350 0.000 0.000 0.198 191 E C 2.138 178.960 176.600 0.370 0.000 1.007 191 E CA 1.625 58.276 56.400 0.419 0.000 0.809 191 E CB -0.073 29.882 29.700 0.425 0.000 0.749 191 E HN 0.408 nan 8.360 nan 0.000 0.450 192 H N -1.251 117.947 119.070 0.213 0.000 2.518 192 H HA -0.127 4.429 4.556 0.000 0.000 0.292 192 H C 1.380 176.838 175.328 0.215 0.000 1.068 192 H CA 1.248 57.409 56.048 0.188 0.000 1.275 192 H CB -0.557 29.328 29.762 0.205 0.000 1.375 192 H HN 0.329 nan 8.280 nan 0.000 0.563 193 Y N 1.221 121.699 120.300 0.297 0.000 1.993 193 Y HA -0.328 4.222 4.550 0.000 0.000 0.267 193 Y C 2.341 178.282 175.900 0.069 0.000 1.155 193 Y CA 1.747 60.002 58.100 0.258 0.000 1.105 193 Y CB -1.049 37.361 38.460 -0.082 0.000 0.960 193 Y HN -0.001 nan 8.280 nan 0.000 0.486 194 V N 1.925 121.184 119.914 -1.093 0.000 2.278 194 V HA -0.415 3.705 4.120 0.000 0.000 0.251 194 V C 2.454 178.276 176.094 -0.453 0.000 1.062 194 V CA 2.469 64.104 62.300 -1.109 0.000 1.038 194 V CB -0.875 30.432 31.823 -0.859 0.000 0.646 194 V HN 0.584 nan 8.190 nan 0.000 0.447 195 N N -0.741 117.815 118.700 -0.240 0.000 2.188 195 N HA -0.167 4.573 4.740 0.000 0.000 0.184 195 N C 1.774 177.269 175.510 -0.025 0.000 1.018 195 N CA 1.809 54.790 53.050 -0.115 0.000 0.858 195 N CB -0.180 38.257 38.487 -0.082 0.000 0.989 195 N HN 0.503 nan 8.380 nan 0.000 0.426 196 C N 1.235 120.591 119.300 0.093 0.000 2.410 196 C HA -0.073 4.387 4.460 0.000 0.000 0.281 196 C C 2.766 177.823 174.990 0.111 0.000 1.318 196 C CA 0.173 59.327 59.018 0.225 0.000 1.776 196 C CB -1.456 26.613 27.740 0.549 0.000 1.942 196 C HN 0.498 nan 8.230 nan 0.000 0.508 197 L N 2.331 123.588 121.223 0.058 0.000 2.044 197 L HA -0.096 4.244 4.340 0.000 0.000 0.205 197 L C 2.384 179.206 176.870 -0.079 0.000 1.075 197 L CA 2.676 57.515 54.840 -0.002 0.000 0.747 197 L CB -0.954 41.026 42.059 -0.132 0.000 0.903 197 L HN 0.336 nan 8.230 nan 0.000 0.435 198 D N 0.603 120.945 120.400 -0.097 0.000 2.190 198 D HA -0.225 4.415 4.640 0.000 0.000 0.200 198 D C 1.061 177.316 176.300 -0.074 0.000 0.992 198 D CA 0.749 54.701 54.000 -0.080 0.000 0.854 198 D CB -0.339 40.417 40.800 -0.075 0.000 0.936 198 D HN 0.179 nan 8.370 nan 0.000 0.462 199 L N 0.515 121.687 121.223 -0.085 0.000 2.461 199 L HA 0.083 4.423 4.340 0.000 0.000 0.272 199 L C 1.157 177.923 176.870 -0.172 0.000 1.197 199 L CA 0.174 54.950 54.840 -0.106 0.000 0.836 199 L CB 0.973 42.976 42.059 -0.094 0.000 1.105 199 L HN 0.249 nan 8.230 nan 0.000 0.477 200 V N 2.852 122.682 119.914 -0.140 0.000 3.129 200 V HA -0.361 3.759 4.120 0.000 0.000 0.179 200 V C 0.746 176.785 176.094 -0.092 0.000 0.447 200 V CA 1.151 63.367 62.300 -0.140 0.000 1.137 200 V CB -2.261 29.417 31.823 -0.241 0.000 1.301 200 V HN 1.023 nan 8.190 nan 0.000 1.146 201 N N -1.629 117.027 118.700 -0.073 0.000 2.869 201 N HA -0.230 4.510 4.740 0.000 0.000 0.249 201 N C 0.734 176.223 175.510 -0.035 0.000 1.104 201 N CA 1.651 54.675 53.050 -0.044 0.000 0.760 201 N CB -1.157 37.311 38.487 -0.030 0.000 1.108 201 N HN 0.894 nan 8.380 nan 0.000 0.555 202 K N -1.783 118.587 120.400 -0.051 0.000 3.575 202 K HA -0.335 3.985 4.320 0.000 0.000 0.272 202 K C 0.085 176.687 176.600 0.003 0.000 1.019 202 K CA 1.696 57.970 56.287 -0.021 0.000 1.123 202 K CB -0.557 31.940 32.500 -0.004 0.000 1.364 202 K HN 0.490 nan 8.250 nan 0.000 0.482 203 R N 0.193 120.686 120.500 -0.012 0.000 2.801 203 R HA 0.267 4.607 4.340 0.000 0.000 0.273 203 R C 1.122 177.419 176.300 -0.005 0.000 1.080 203 R CA 0.902 57.010 56.100 0.013 0.000 1.197 203 R CB 0.278 30.580 30.300 0.002 0.000 1.109 203 R HN 0.299 nan 8.270 nan 0.000 0.535 204 L N -0.610 120.649 121.223 0.060 0.000 1.960 204 L HA -0.166 4.174 4.340 0.000 0.000 0.500 204 L C -2.296 174.758 176.870 0.307 0.000 0.825 204 L CA 0.916 55.806 54.840 0.085 0.000 3.240 204 L CB -1.280 40.670 42.059 -0.183 0.000 0.737 204 L HN 0.660 nan 8.230 nan 0.000 0.779 205 P HA -0.189 nan 4.420 nan 0.000 0.014 205 P C -1.188 176.652 177.300 0.901 0.000 0.555 205 P CA 1.938 65.472 63.100 0.723 0.000 1.035 205 P CB -1.493 30.540 31.700 0.554 0.000 1.909 206 Y N -1.991 118.321 120.300 0.020 0.000 2.719 206 Y HA 0.819 5.370 4.550 0.000 0.000 0.335 206 Y C 0.859 175.932 175.900 -1.378 0.000 1.198 206 Y CA -1.183 56.479 58.100 -0.731 0.000 1.274 206 Y CB 0.900 39.125 38.460 -0.391 0.000 1.500 206 Y HN 0.001 nan 8.280 nan 0.000 0.616 207 G N 1.472 109.467 108.800 -1.340 0.000 2.814 207 G HA2 0.488 4.448 3.960 0.000 0.000 0.300 207 G HA3 0.488 4.448 3.960 0.000 0.000 0.300 207 G C -1.704 172.722 174.900 -0.790 0.000 1.406 207 G CA -0.856 43.562 45.100 -1.136 0.000 1.041 207 G HN 0.565 nan 8.290 nan 0.000 0.532 208 L N 1.484 122.203 121.223 -0.839 0.000 2.363 208 L HA 0.803 5.143 4.340 0.000 0.000 0.286 208 L C 0.398 177.087 176.870 -0.301 0.000 1.106 208 L CA -0.751 53.810 54.840 -0.466 0.000 0.859 208 L CB 0.161 41.999 42.059 -0.369 0.000 1.223 208 L HN 0.557 nan 8.230 nan 0.000 0.446 209 A N 2.244 124.924 122.820 -0.234 0.000 2.564 209 A HA 0.892 5.212 4.320 0.000 0.000 0.291 209 A C -1.082 176.618 177.584 0.194 0.000 1.102 209 A CA -0.448 51.552 52.037 -0.061 0.000 0.660 209 A CB 1.913 20.830 19.000 -0.138 0.000 1.283 209 A HN 0.568 nan 8.150 nan 0.000 0.430 210 Q N -0.937 119.047 119.800 0.307 0.000 2.832 210 Q HA 0.546 4.886 4.340 0.000 0.000 0.322 210 Q C -1.929 174.354 176.000 0.471 0.000 0.842 210 Q CA -0.471 55.721 55.803 0.649 0.000 0.780 210 Q CB 1.690 30.749 28.738 0.536 0.000 1.411 210 Q HN 0.760 nan 8.270 nan 0.000 0.490 211 I N 0.460 121.293 120.570 0.438 0.000 2.509 211 I HA 0.807 4.977 4.170 0.000 0.000 0.293 211 I C 0.196 176.355 176.117 0.070 0.000 1.020 211 I CA -0.603 60.820 61.300 0.205 0.000 1.088 211 I CB 2.203 40.337 38.000 0.224 0.000 1.267 211 I HN 0.675 nan 8.210 nan 0.000 0.430 212 G N 3.773 112.580 108.800 0.012 0.000 2.523 212 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 212 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 212 G C -1.843 173.000 174.900 -0.095 0.000 1.450 212 G CA -0.530 44.554 45.100 -0.027 0.000 0.790 212 G HN 0.287 nan 8.290 nan 0.000 0.496 213 V N -0.139 119.689 119.914 -0.144 0.000 2.583 213 V HA 0.470 4.590 4.120 0.000 0.000 0.287 213 V C 0.158 176.016 176.094 -0.392 0.000 1.051 213 V CA -0.060 62.073 62.300 -0.277 0.000 1.010 213 V CB 0.509 32.158 31.823 -0.289 0.000 0.988 213 V HN 0.924 nan 8.190 nan 0.000 0.478 214 C N 4.688 123.707 119.300 -0.467 0.000 2.848 214 C HA 0.753 5.213 4.460 0.000 0.000 0.317 214 C C -0.760 173.843 174.990 -0.646 0.000 1.260 214 C CA -1.197 57.635 59.018 -0.309 0.000 1.656 214 C CB 1.504 29.148 27.740 -0.160 0.000 2.174 214 C HN 0.616 nan 8.230 nan 0.000 0.479 215 F N 0.020 119.801 119.950 -0.283 0.000 2.495 215 F HA 0.531 5.058 4.527 0.000 0.000 0.327 215 F C 0.274 175.912 175.800 -0.269 0.000 1.103 215 F CA -0.503 57.328 58.000 -0.281 0.000 0.949 215 F CB 0.676 39.614 39.000 -0.103 0.000 1.142 215 F HN 0.595 nan 8.300 nan 0.000 0.457 216 H N 2.421 121.571 119.070 0.134 0.000 2.495 216 H HA 0.478 5.034 4.556 0.000 0.000 0.348 216 H C -2.584 172.766 175.328 0.036 0.000 1.113 216 H CA -2.027 54.071 56.048 0.083 0.000 1.195 216 H CB 2.276 32.063 29.762 0.042 0.000 1.521 216 H HN 0.318 nan 8.280 nan 0.000 0.509 217 P HA 0.155 nan 4.420 nan 0.000 0.292 217 P C -1.058 176.090 177.300 -0.252 0.000 1.300 217 P CA -0.786 62.211 63.100 -0.172 0.000 0.900 217 P CB 2.542 34.173 31.700 -0.116 0.000 1.139 218 V N 3.786 123.413 119.914 -0.479 0.000 2.350 218 V HA 0.524 4.644 4.120 0.000 0.000 0.285 218 V C -1.544 174.321 176.094 -0.383 0.000 1.014 218 V CA -0.566 61.579 62.300 -0.259 0.000 0.831 218 V CB -0.511 31.235 31.823 -0.128 0.000 1.000 218 V HN 0.303 nan 8.190 nan 0.000 0.433 219 F N 5.567 125.558 119.950 0.069 0.000 2.564 219 F HA 0.450 4.977 4.527 0.000 0.000 0.361 219 F C 1.054 176.882 175.800 0.048 0.000 1.161 219 F CA -0.764 57.271 58.000 0.059 0.000 1.198 219 F CB 1.004 40.049 39.000 0.076 0.000 1.424 219 F HN 0.440 nan 8.300 nan 0.000 0.517 220 D N 0.936 121.434 120.400 0.163 0.000 2.157 220 D HA -0.082 4.558 4.640 0.000 0.000 0.197 220 D C 0.747 177.112 176.300 0.108 0.000 0.995 220 D CA 1.700 55.766 54.000 0.110 0.000 0.860 220 D CB 0.180 41.019 40.800 0.064 0.000 1.016 220 D HN 0.327 nan 8.370 nan 0.000 0.452 221 T N -1.421 113.187 114.554 0.089 0.000 2.802 221 T HA 0.389 4.739 4.350 0.000 0.000 0.311 221 T C -0.550 174.178 174.700 0.047 0.000 1.405 221 T CA -0.950 61.182 62.100 0.054 0.000 1.016 221 T CB 2.666 71.548 68.868 0.024 0.000 1.352 221 T HN 0.076 nan 8.240 nan 0.000 0.498 222 K N 0.481 120.888 120.400 0.011 0.000 2.583 222 K HA 0.782 5.102 4.320 0.000 0.000 0.263 222 K C 0.360 176.956 176.600 -0.006 0.000 1.038 222 K CA -0.767 55.522 56.287 0.004 0.000 1.031 222 K CB 1.129 33.611 32.500 -0.029 0.000 1.399 222 K HN 0.526 nan 8.250 nan 0.000 0.531 223 Q N -1.513 118.282 119.800 -0.009 0.000 7.921 223 Q HA -0.104 4.236 4.340 0.000 0.000 0.368 223 Q C -0.437 175.562 176.000 -0.002 0.000 0.977 223 Q CA 0.554 56.350 55.803 -0.011 0.000 0.538 223 Q CB -0.837 27.895 28.738 -0.010 0.000 0.156 223 Q HN 0.668 nan 8.270 nan 0.000 0.896 224 I N 4.583 125.156 120.570 0.005 0.000 2.943 224 I HA -0.081 4.089 4.170 0.000 0.000 0.296 224 I C 1.534 177.657 176.117 0.011 0.000 1.220 224 I CA 1.259 62.563 61.300 0.008 0.000 1.409 224 I CB -1.469 36.538 38.000 0.011 0.000 1.374 224 I HN 0.553 nan 8.210 nan 0.000 0.545 225 R N 4.041 124.545 120.500 0.006 0.000 3.603 225 R HA -0.310 4.030 4.340 0.000 0.000 0.560 225 R C 1.584 177.889 176.300 0.008 0.000 0.241 225 R CA 1.433 57.537 56.100 0.007 0.000 1.735 225 R CB -0.961 29.345 30.300 0.010 0.000 0.912 225 R HN 0.729 nan 8.270 nan 0.000 0.603 226 N N 1.348 120.055 118.700 0.012 0.000 2.090 226 N HA -0.208 4.532 4.740 0.000 0.000 0.196 226 N C 1.131 176.651 175.510 0.016 0.000 1.017 226 N CA 2.121 55.179 53.050 0.014 0.000 0.890 226 N CB -0.405 38.094 38.487 0.020 0.000 1.080 226 N HN 0.833 nan 8.380 nan 0.000 0.576 227 G N -1.450 107.369 108.800 0.032 0.000 2.428 227 G HA2 0.137 4.097 3.960 0.000 0.000 0.681 227 G HA3 0.137 4.097 3.960 0.000 0.000 0.681 227 G C 0.025 174.970 174.900 0.074 0.000 1.340 227 G CA 0.057 45.178 45.100 0.035 0.000 0.915 227 G HN 1.154 nan 8.290 nan 0.000 0.645 228 V N -2.772 117.196 119.914 0.089 0.000 5.257 228 V HA -0.267 3.853 4.120 0.000 0.000 0.265 228 V C 0.682 177.055 176.094 0.465 0.000 0.646 228 V CA 2.340 64.758 62.300 0.198 0.000 0.650 228 V CB -2.375 29.380 31.823 -0.113 0.000 0.424 228 V HN 1.149 nan 8.190 nan 0.000 0.862 229 K N 0.545 121.143 120.400 0.330 0.000 2.209 229 K HA 0.828 5.148 4.320 0.000 0.000 0.238 229 K C 0.507 177.166 176.600 0.098 0.000 1.028 229 K CA -0.043 56.359 56.287 0.192 0.000 0.935 229 K CB 1.169 33.726 32.500 0.097 0.000 1.162 229 K HN 0.690 nan 8.250 nan 0.000 0.485 230 S N -0.792 114.910 115.700 0.003 0.000 3.425 230 S HA -0.088 4.382 4.470 0.000 0.000 0.815 230 S C -1.320 173.189 174.600 -0.151 0.000 1.102 230 S CA -0.418 57.725 58.200 -0.095 0.000 1.114 230 S CB -0.202 62.905 63.200 -0.155 0.000 0.716 230 S HN 0.571 nan 8.310 nan 0.000 0.321 231 I N 1.216 121.723 120.570 -0.104 0.000 2.785 231 I HA 0.686 4.856 4.170 0.000 0.000 0.293 231 I C -0.017 176.094 176.117 -0.010 0.000 1.446 231 I CA 0.699 61.969 61.300 -0.050 0.000 1.028 231 I CB 1.624 39.644 38.000 0.034 0.000 1.349 231 I HN 0.902 nan 8.210 nan 0.000 0.438 232 G N 4.659 113.476 108.800 0.028 0.000 2.481 232 G HA2 0.758 4.718 3.960 0.000 0.000 0.315 232 G HA3 0.758 4.718 3.960 0.000 0.000 0.315 232 G C -1.362 173.558 174.900 0.033 0.000 1.231 232 G CA -0.441 44.689 45.100 0.050 0.000 0.968 232 G HN 0.535 nan 8.290 nan 0.000 0.482 233 E N 0.174 120.362 120.200 -0.019 0.000 2.288 233 E HA 0.525 4.875 4.350 0.000 0.000 0.268 233 E C -0.969 175.542 176.600 -0.149 0.000 0.885 233 E CA -0.769 55.487 56.400 -0.241 0.000 0.767 233 E CB 2.655 32.168 29.700 -0.311 0.000 1.220 233 E HN 0.355 nan 8.360 nan 0.000 0.427 234 K N 1.369 121.581 120.400 -0.314 0.000 2.565 234 K HA 0.252 4.572 4.320 0.000 0.000 0.251 234 K C -1.314 175.179 176.600 -0.179 0.000 0.956 234 K CA -0.622 55.591 56.287 -0.123 0.000 0.809 234 K CB 2.156 34.680 32.500 0.040 0.000 1.267 234 K HN 0.313 nan 8.250 nan 0.000 0.438 235 T N 3.456 117.962 114.554 -0.081 0.000 2.855 235 T HA 0.057 4.407 4.350 0.000 0.000 0.290 235 T C 0.019 174.676 174.700 -0.072 0.000 0.941 235 T CA -0.133 61.913 62.100 -0.089 0.000 1.030 235 T CB -0.186 68.656 68.868 -0.044 0.000 0.935 235 T HN 0.399 nan 8.240 nan 0.000 0.564 236 E N 1.742 121.892 120.200 -0.083 0.000 2.280 236 E HA 0.683 5.033 4.350 0.000 0.000 0.264 236 E C -0.577 175.964 176.600 -0.098 0.000 1.064 236 E CA -1.270 55.082 56.400 -0.079 0.000 0.900 236 E CB 1.241 30.915 29.700 -0.044 0.000 1.123 236 E HN 0.446 nan 8.360 nan 0.000 0.418 237 A N 1.234 123.947 122.820 -0.178 0.000 2.310 237 A HA 0.431 4.751 4.320 0.000 0.000 0.304 237 A C -0.573 176.923 177.584 -0.147 0.000 1.231 237 A CA -0.710 51.181 52.037 -0.243 0.000 0.799 237 A CB 0.823 19.335 19.000 -0.813 0.000 1.162 237 A HN 0.552 nan 8.150 nan 0.000 0.486 238 S N 2.432 118.110 115.700 -0.036 0.000 2.502 238 S HA 0.675 5.145 4.470 0.000 0.000 0.304 238 S C -0.888 173.681 174.600 -0.051 0.000 1.097 238 S CA -0.624 57.550 58.200 -0.043 0.000 1.045 238 S CB 1.329 64.514 63.200 -0.026 0.000 1.019 238 S HN 1.391 nan 8.310 nan 0.000 0.481 239 L N 4.807 125.954 121.223 -0.127 0.000 2.298 239 L HA 0.748 5.088 4.340 0.000 0.000 0.284 239 L C -0.898 175.801 176.870 -0.285 0.000 1.013 239 L CA -0.424 54.265 54.840 -0.252 0.000 0.824 239 L CB 1.213 43.030 42.059 -0.404 0.000 1.221 239 L HN 0.660 nan 8.230 nan 0.000 0.418 240 V N 3.759 123.465 119.914 -0.347 0.000 3.211 240 V HA 0.621 4.741 4.120 0.000 0.000 0.319 240 V C -0.937 174.839 176.094 -0.529 0.000 1.096 240 V CA -0.726 61.331 62.300 -0.406 0.000 1.029 240 V CB 1.959 33.493 31.823 -0.482 0.000 1.137 240 V HN 0.861 nan 8.190 nan 0.000 0.453 241 W N 1.500 122.329 121.300 -0.785 0.000 3.624 241 W HA 0.526 5.186 4.660 0.000 0.000 0.312 241 W C -2.406 173.758 176.519 -0.592 0.000 1.203 241 W CA -1.561 55.381 57.345 -0.671 0.000 1.225 241 W CB 1.825 31.118 29.460 -0.278 0.000 1.321 241 W HN 0.366 nan 8.180 nan 0.000 0.506 242 F N 3.928 124.046 119.950 0.281 0.000 2.308 242 F HA 0.350 4.877 4.527 0.000 0.000 0.370 242 F C 0.992 177.003 175.800 0.352 0.000 1.100 242 F CA -0.636 57.460 58.000 0.160 0.000 1.108 242 F CB 0.842 39.842 39.000 0.000 0.000 1.293 242 F HN 0.007 nan 8.300 nan 0.000 0.478 243 T N 1.839 116.577 114.554 0.307 0.000 2.895 243 T HA 0.614 4.964 4.350 0.000 0.000 0.283 243 T C -2.710 172.080 174.700 0.149 0.000 1.014 243 T CA -2.587 59.604 62.100 0.152 0.000 1.037 243 T CB 2.343 71.123 68.868 -0.147 0.000 1.006 243 T HN 0.047 nan 8.240 nan 0.000 0.468 244 P HA 0.165 nan 4.420 nan 0.000 0.285 244 P C -1.521 175.809 177.300 0.049 0.000 1.282 244 P CA -1.295 61.864 63.100 0.099 0.000 0.778 244 P CB -0.006 31.746 31.700 0.087 0.000 1.222 245 P HA 0.020 nan 4.420 nan 0.000 0.231 245 P C 0.980 178.272 177.300 -0.014 0.000 1.168 245 P CA 1.301 64.410 63.100 0.014 0.000 0.779 245 P CB 0.378 32.085 31.700 0.012 0.000 0.844 246 R N -0.252 120.228 120.500 -0.034 0.000 2.146 246 R HA 0.020 4.360 4.340 0.000 0.000 0.206 246 R C 2.567 178.771 176.300 -0.160 0.000 1.049 246 R CA 1.687 57.736 56.100 -0.085 0.000 1.029 246 R CB -2.030 28.218 30.300 -0.088 0.000 0.949 246 R HN 0.212 nan 8.270 nan 0.000 0.471 247 T N -0.888 113.570 114.554 -0.161 0.000 2.685 247 T HA -0.211 4.139 4.350 0.000 0.000 0.268 247 T C 1.569 176.154 174.700 -0.191 0.000 1.034 247 T CA 1.784 63.689 62.100 -0.326 0.000 1.149 247 T CB -0.433 68.472 68.868 0.062 0.000 0.860 247 T HN 0.257 nan 8.240 nan 0.000 0.449 248 S N 1.528 117.183 115.700 -0.075 0.000 3.890 248 S HA -0.365 4.105 4.470 0.000 0.000 0.541 248 S C 1.515 176.110 174.600 -0.008 0.000 1.818 248 S CA 1.933 60.113 58.200 -0.033 0.000 3.885 248 S CB -1.503 61.672 63.200 -0.042 0.000 1.602 248 S HN 0.831 nan 8.310 nan 0.000 0.782 249 N N 1.043 119.737 118.700 -0.010 0.000 2.149 249 N HA -0.165 4.575 4.740 0.000 0.000 0.188 249 N C 1.805 177.322 175.510 0.012 0.000 1.019 249 N CA 1.822 54.877 53.050 0.007 0.000 0.857 249 N CB -0.863 37.622 38.487 -0.005 0.000 0.997 249 N HN 0.654 nan 8.380 nan 0.000 0.426 250 Q N 0.332 120.105 119.800 -0.044 0.000 2.084 250 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 250 Q C 1.929 177.950 176.000 0.035 0.000 0.978 250 Q CA 1.482 57.243 55.803 -0.070 0.000 0.844 250 Q CB -0.601 28.006 28.738 -0.217 0.000 0.898 250 Q HN 0.546 nan 8.270 nan 0.000 0.426 251 W N -0.060 121.122 121.300 -0.196 0.000 2.402 251 W HA -0.075 4.585 4.660 0.000 0.000 0.286 251 W C 1.960 178.430 176.519 -0.081 0.000 1.221 251 W CA 0.385 57.529 57.345 -0.336 0.000 1.257 251 W CB 0.110 29.140 29.460 -0.715 0.000 1.120 251 W HN 0.298 nan 8.180 nan 0.000 0.551 252 L N 0.393 121.772 121.223 0.260 0.000 1.973 252 L HA -0.242 4.098 4.340 0.000 0.000 0.208 252 L C 1.943 178.977 176.870 0.275 0.000 1.073 252 L CA 1.849 56.855 54.840 0.278 0.000 0.746 252 L CB -0.808 41.334 42.059 0.140 0.000 0.891 252 L HN -0.170 nan 8.230 nan 0.000 0.433 253 D N -0.240 120.266 120.400 0.175 0.000 2.190 253 D HA -0.278 4.362 4.640 0.000 0.000 0.200 253 D C 1.868 178.272 176.300 0.173 0.000 0.992 253 D CA 1.613 55.693 54.000 0.134 0.000 0.854 253 D CB -0.333 40.512 40.800 0.076 0.000 0.936 253 D HN 0.494 nan 8.370 nan 0.000 0.462 254 F N -0.308 119.688 119.950 0.078 0.000 2.134 254 F HA -0.168 4.359 4.527 0.000 0.000 0.299 254 F C 2.089 177.885 175.800 -0.007 0.000 1.097 254 F CA 1.291 59.312 58.000 0.035 0.000 1.264 254 F CB -0.713 38.394 39.000 0.177 0.000 1.001 254 F HN -0.055 nan 8.300 nan 0.000 0.479 255 W N 0.295 121.483 121.300 -0.187 0.000 2.354 255 W HA -0.211 4.449 4.660 0.000 0.000 0.315 255 W C 2.269 178.676 176.519 -0.186 0.000 1.206 255 W CA 0.521 57.651 57.345 -0.359 0.000 1.290 255 W CB -0.745 28.698 29.460 -0.028 0.000 1.152 255 W HN 0.026 nan 8.180 nan 0.000 0.489 256 L N 0.668 121.993 121.223 0.171 0.000 1.987 256 L HA -0.329 4.011 4.340 0.000 0.000 0.230 256 L C 2.261 179.171 176.870 0.068 0.000 1.089 256 L CA 2.079 56.980 54.840 0.101 0.000 0.802 256 L CB -1.960 40.137 42.059 0.064 0.000 0.905 256 L HN 0.052 nan 8.230 nan 0.000 0.441 257 R N -1.444 119.064 120.500 0.013 0.000 2.326 257 R HA -0.255 4.085 4.340 0.000 0.000 0.216 257 R C 2.224 178.526 176.300 0.004 0.000 1.064 257 R CA 1.859 57.958 56.100 -0.001 0.000 0.827 257 R CB -1.234 29.051 30.300 -0.025 0.000 0.809 257 R HN 0.498 nan 8.270 nan 0.000 0.430 258 H N 0.747 119.708 119.070 -0.182 0.000 2.266 258 H HA -0.243 4.313 4.556 0.000 0.000 0.286 258 H C 2.097 177.509 175.328 0.141 0.000 1.102 258 H CA 2.361 58.354 56.048 -0.092 0.000 1.182 258 H CB 0.029 29.598 29.762 -0.321 0.000 1.345 258 H HN 0.085 nan 8.280 nan 0.000 0.485 259 R N 0.517 121.130 120.500 0.188 0.000 2.133 259 R HA -0.174 4.166 4.340 0.000 0.000 0.245 259 R C 2.943 179.513 176.300 0.450 0.000 1.137 259 R CA 1.369 57.672 56.100 0.337 0.000 0.947 259 R CB -1.329 29.203 30.300 0.386 0.000 0.865 259 R HN 0.454 nan 8.270 nan 0.000 0.437 260 L N 0.791 122.188 121.223 0.290 0.000 2.043 260 L HA -0.257 4.083 4.340 0.000 0.000 0.212 260 L C 2.414 179.423 176.870 0.232 0.000 1.075 260 L CA 1.623 56.624 54.840 0.268 0.000 0.752 260 L CB -0.488 41.655 42.059 0.139 0.000 0.891 260 L HN 0.189 nan 8.230 nan 0.000 0.432 261 Q N -1.544 118.322 119.800 0.109 0.000 2.291 261 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 261 Q C 1.713 177.736 176.000 0.040 0.000 0.970 261 Q CA 1.338 57.166 55.803 0.043 0.000 0.876 261 Q CB -0.321 28.411 28.738 -0.010 0.000 0.935 261 Q HN 0.529 nan 8.270 nan 0.000 0.455 262 W N -0.375 120.852 121.300 -0.122 0.000 2.378 262 W HA -0.142 4.518 4.660 0.000 0.000 0.313 262 W C 0.992 177.505 176.519 -0.011 0.000 1.197 262 W CA 1.104 58.385 57.345 -0.106 0.000 1.304 262 W CB -0.542 28.782 29.460 -0.226 0.000 1.148 262 W HN 0.133 nan 8.180 nan 0.000 0.494 263 W N 0.640 121.932 121.300 -0.014 0.000 2.333 263 W HA -0.171 4.489 4.660 0.000 0.000 0.316 263 W C 2.668 179.035 176.519 -0.254 0.000 1.215 263 W CA 2.344 59.529 57.345 -0.266 0.000 1.278 263 W CB -1.101 28.096 29.460 -0.438 0.000 1.154 263 W HN -0.235 nan 8.180 nan 0.000 0.486 264 R N 0.502 121.044 120.500 0.070 0.000 2.096 264 R HA -0.232 4.108 4.340 0.000 0.000 0.240 264 R C 2.086 178.323 176.300 -0.105 0.000 1.139 264 R CA 1.959 58.086 56.100 0.045 0.000 0.952 264 R CB -0.783 29.549 30.300 0.054 0.000 0.854 264 R HN 0.193 nan 8.270 nan 0.000 0.436 265 K N 0.353 120.601 120.400 -0.253 0.000 2.089 265 K HA -0.180 4.140 4.320 0.000 0.000 0.210 265 K C 0.991 177.026 176.600 -0.941 0.000 1.048 265 K CA 1.668 57.601 56.287 -0.590 0.000 0.926 265 K CB -0.053 32.019 32.500 -0.714 0.000 0.714 265 K HN 0.118 nan 8.250 nan 0.000 0.448 266 F N 0.033 119.661 119.950 -0.538 0.000 2.641 266 F HA 0.324 4.851 4.527 0.000 0.000 0.302 266 F C 0.342 176.046 175.800 -0.161 0.000 1.098 266 F CA -0.473 57.162 58.000 -0.608 0.000 1.318 266 F CB 0.759 39.105 39.000 -1.090 0.000 1.035 266 F HN -0.042 nan 8.300 nan 0.000 0.551 267 A N 0.281 123.188 122.820 0.145 0.000 2.317 267 A HA 0.496 4.816 4.320 0.000 0.000 0.327 267 A C 1.024 178.747 177.584 0.231 0.000 1.178 267 A CA -0.429 51.836 52.037 0.380 0.000 0.817 267 A CB 0.857 20.120 19.000 0.438 0.000 1.189 267 A HN 0.165 nan 8.150 nan 0.000 0.489 268 M N 0.769 120.532 119.600 0.273 0.000 2.419 268 M HA 0.060 4.540 4.480 0.000 0.000 0.264 268 M C 0.166 176.556 176.300 0.150 0.000 1.082 268 M CA 1.081 56.487 55.300 0.175 0.000 1.119 268 M CB -0.158 32.547 32.600 0.176 0.000 1.398 268 M HN 0.626 nan 8.290 nan 0.000 0.453 269 S N -0.042 115.778 115.700 0.200 0.000 2.630 269 S HA 0.175 4.645 4.470 0.000 0.000 0.173 269 S C -1.839 172.861 174.600 0.167 0.000 1.048 269 S CA -0.654 57.621 58.200 0.124 0.000 1.172 269 S CB 0.699 63.932 63.200 0.055 0.000 1.638 269 S HN 0.162 nan 8.310 nan 0.000 0.429 270 P HA -0.091 nan 4.420 nan 0.000 0.229 270 P C 0.924 178.430 177.300 0.343 0.000 1.147 270 P CA 0.849 64.291 63.100 0.569 0.000 0.766 270 P CB -0.034 31.887 31.700 0.368 0.000 0.775 271 S N -0.176 115.563 115.700 0.066 0.000 2.507 271 S HA -0.012 4.458 4.470 0.000 0.000 0.235 271 S C 1.135 175.613 174.600 -0.203 0.000 0.988 271 S CA 0.451 58.627 58.200 -0.040 0.000 0.944 271 S CB -0.637 62.521 63.200 -0.070 0.000 0.762 271 S HN 0.339 nan 8.310 nan 0.000 0.526 272 N N 1.091 119.509 118.700 -0.470 0.000 2.758 272 N HA 0.214 4.954 4.740 0.000 0.000 0.293 272 N C -1.282 173.474 175.510 -1.257 0.000 1.273 272 N CA 0.175 52.686 53.050 -0.899 0.000 1.022 272 N CB 0.136 37.871 38.487 -1.254 0.000 1.334 272 N HN 0.216 nan 8.380 nan 0.000 0.519 273 F N -0.322 119.523 119.950 -0.175 0.000 3.065 273 F HA 0.187 4.714 4.527 0.000 0.000 0.383 273 F C 0.457 176.190 175.800 -0.112 0.000 1.259 273 F CA -0.793 57.109 58.000 -0.163 0.000 1.217 273 F CB 0.438 39.358 39.000 -0.132 0.000 2.042 273 F HN -0.169 nan 8.300 nan 0.000 0.641 274 S N 1.272 116.996 115.700 0.040 0.000 2.719 274 S HA 0.901 5.371 4.470 0.000 0.000 0.285 274 S C -0.030 174.627 174.600 0.094 0.000 1.137 274 S CA -0.042 58.192 58.200 0.057 0.000 1.012 274 S CB 1.246 64.461 63.200 0.024 0.000 1.134 274 S HN 0.499 nan 8.310 nan 0.000 0.544 275 S N 0.423 116.179 115.700 0.093 0.000 2.546 275 S HA 0.753 5.223 4.470 0.000 0.000 0.274 275 S C -0.750 173.926 174.600 0.128 0.000 1.121 275 S CA -0.580 57.664 58.200 0.073 0.000 0.887 275 S CB 1.337 64.533 63.200 -0.006 0.000 1.094 275 S HN 1.137 nan 8.310 nan 0.000 0.474 276 S N -0.024 115.782 115.700 0.178 0.000 2.704 276 S HA 0.733 5.203 4.470 0.000 0.000 0.296 276 S C -1.393 173.227 174.600 0.033 0.000 1.138 276 S CA -0.737 57.539 58.200 0.128 0.000 0.875 276 S CB 1.734 65.060 63.200 0.209 0.000 1.151 276 S HN 0.677 nan 8.310 nan 0.000 0.500 277 D N 0.516 120.919 120.400 0.005 0.000 2.908 277 D HA 0.164 4.804 4.640 0.000 0.000 0.361 277 D C 1.496 177.784 176.300 -0.019 0.000 1.416 277 D CA -0.103 53.866 54.000 -0.051 0.000 0.796 277 D CB 0.158 40.922 40.800 -0.059 0.000 1.185 277 D HN 0.690 nan 8.370 nan 0.000 0.451 278 C N -0.150 119.165 119.300 0.025 0.000 2.385 278 C HA -0.140 4.320 4.460 0.000 0.000 0.275 278 C C 0.924 175.963 174.990 0.082 0.000 1.207 278 C CA 0.885 59.937 59.018 0.057 0.000 1.760 278 C CB -0.453 27.345 27.740 0.096 0.000 2.051 278 C HN 0.159 nan 8.230 nan 0.000 0.467 279 Q N 0.311 120.182 119.800 0.118 0.000 2.359 279 Q HA 0.558 4.898 4.340 0.000 0.000 0.275 279 Q C -0.852 175.346 176.000 0.330 0.000 1.082 279 Q CA -0.185 55.764 55.803 0.243 0.000 0.849 279 Q CB 0.938 29.912 28.738 0.393 0.000 1.377 279 Q HN 0.535 nan 8.270 nan 0.000 0.452 280 D N 0.752 121.329 120.400 0.294 0.000 9.880 280 D HA -0.111 4.529 4.640 0.000 0.000 0.292 280 D C -0.135 176.256 176.300 0.152 0.000 2.792 280 D CA 0.350 54.490 54.000 0.234 0.000 2.581 280 D CB 0.364 41.358 40.800 0.323 0.000 1.070 280 D HN 0.645 nan 8.370 nan 0.000 0.795 281 E N 1.404 121.661 120.200 0.096 0.000 2.494 281 E HA 0.044 4.394 4.350 0.000 0.000 0.193 281 E C 0.608 177.246 176.600 0.063 0.000 1.074 281 E CA 0.413 56.852 56.400 0.066 0.000 0.867 281 E CB 0.430 30.157 29.700 0.044 0.000 0.924 281 E HN 0.480 nan 8.360 nan 0.000 0.502 282 E N -1.127 119.122 120.200 0.082 0.000 2.372 282 E HA 0.422 4.772 4.350 0.000 0.000 0.279 282 E C 0.296 176.966 176.600 0.116 0.000 0.946 282 E CA 0.178 56.620 56.400 0.070 0.000 0.769 282 E CB 1.265 30.974 29.700 0.015 0.000 1.230 282 E HN -0.023 nan 8.360 nan 0.000 0.442 283 G N 2.728 111.599 108.800 0.118 0.000 2.284 283 G HA2 -0.415 3.545 3.960 0.000 0.000 0.261 283 G HA3 -0.415 3.545 3.960 0.000 0.000 0.261 283 G C 0.810 175.829 174.900 0.199 0.000 0.997 283 G CA 0.860 46.060 45.100 0.167 0.000 0.621 283 G HN 0.778 nan 8.290 nan 0.000 0.534 284 R N -0.896 119.713 120.500 0.182 0.000 3.974 284 R HA -0.206 4.134 4.340 0.000 0.000 0.376 284 R C 0.798 177.167 176.300 0.115 0.000 0.241 284 R CA 2.086 58.267 56.100 0.135 0.000 1.218 284 R CB -1.272 29.079 30.300 0.085 0.000 1.032 284 R HN 0.665 nan 8.270 nan 0.000 0.547 285 K N 0.882 121.294 120.400 0.020 0.000 2.180 285 K HA 0.514 4.834 4.320 0.000 0.000 0.251 285 K C 0.082 176.546 176.600 -0.226 0.000 1.014 285 K CA 0.103 56.323 56.287 -0.112 0.000 0.913 285 K CB 0.987 33.441 32.500 -0.077 0.000 1.008 285 K HN 0.779 nan 8.250 nan 0.000 0.490 286 G N 1.531 110.072 108.800 -0.432 0.000 2.163 286 G HA2 -0.025 3.935 3.960 0.000 0.000 0.191 286 G HA3 -0.025 3.935 3.960 0.000 0.000 0.191 286 G C -1.465 172.971 174.900 -0.774 0.000 1.517 286 G CA -1.066 43.693 45.100 -0.569 0.000 1.024 286 G HN 0.688 nan 8.290 nan 0.000 0.664 287 N N 1.084 119.525 118.700 -0.431 0.000 2.495 287 N HA 0.563 5.303 4.740 0.000 0.000 0.280 287 N C -0.145 175.175 175.510 -0.318 0.000 1.168 287 N CA -0.470 52.376 53.050 -0.341 0.000 0.978 287 N CB 1.393 39.778 38.487 -0.170 0.000 1.191 287 N HN 0.526 nan 8.380 nan 0.000 0.497 288 K N 0.494 120.743 120.400 -0.252 0.000 2.118 288 K HA 0.450 4.770 4.320 0.000 0.000 0.267 288 K C -0.285 175.870 176.600 -0.743 0.000 0.991 288 K CA -0.574 55.479 56.287 -0.390 0.000 0.916 288 K CB 1.096 33.460 32.500 -0.227 0.000 1.041 288 K HN 0.406 nan 8.250 nan 0.000 0.455 289 L N 2.462 123.158 121.223 -0.878 0.000 2.334 289 L HA 0.577 4.917 4.340 0.000 0.000 0.270 289 L C -0.852 175.387 176.870 -1.052 0.000 1.018 289 L CA -0.985 53.384 54.840 -0.785 0.000 0.811 289 L CB 0.688 42.495 42.059 -0.419 0.000 1.271 289 L HN 0.588 nan 8.230 nan 0.000 0.443 290 Y N -0.595 119.639 120.300 -0.110 0.000 2.689 290 Y HA 0.455 5.005 4.550 0.000 0.000 0.333 290 Y C -1.158 174.664 175.900 -0.130 0.000 1.208 290 Y CA -0.945 57.096 58.100 -0.099 0.000 1.055 290 Y CB 1.611 40.010 38.460 -0.102 0.000 1.304 290 Y HN 0.349 nan 8.280 nan 0.000 0.455 291 Y N 0.657 120.836 120.300 -0.200 0.000 2.536 291 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 291 Y C -0.837 174.618 175.900 -0.740 0.000 1.000 291 Y CA -1.295 56.441 58.100 -0.607 0.000 1.051 291 Y CB 1.754 39.727 38.460 -0.811 0.000 1.259 291 Y HN 0.633 nan 8.280 nan 0.000 0.468 292 N N 5.878 123.586 118.700 -1.653 0.000 2.868 292 N HA 0.125 4.865 4.740 0.000 0.000 0.252 292 N C -1.130 173.565 175.510 -1.358 0.000 1.130 292 N CA -0.034 52.282 53.050 -1.224 0.000 1.026 292 N CB 0.089 38.024 38.487 -0.919 0.000 1.335 292 N HN 0.339 nan 8.380 nan 0.000 0.516 293 F N 1.244 120.677 119.950 -0.862 0.000 2.472 293 F HA 0.137 4.664 4.527 0.000 0.000 0.312 293 F C -0.801 174.514 175.800 -0.808 0.000 1.256 293 F CA -1.629 55.789 58.000 -0.970 0.000 1.275 293 F CB -0.181 37.740 39.000 -1.800 0.000 1.228 293 F HN 0.244 nan 8.300 nan 0.000 0.567 294 P HA -0.118 nan 4.420 nan 0.000 0.236 294 P C -0.554 176.856 177.300 0.184 0.000 1.172 294 P CA 1.264 64.380 63.100 0.028 0.000 0.759 294 P CB -0.312 31.574 31.700 0.311 0.000 0.843 295 W N -2.659 118.626 121.300 -0.026 0.000 1.190 295 W HA 0.663 5.323 4.660 0.000 0.000 0.276 295 W C 0.028 176.530 176.519 -0.027 0.000 0.867 295 W CA -0.247 57.076 57.345 -0.036 0.000 2.129 295 W CB -0.048 29.391 29.460 -0.035 0.000 1.207 295 W HN 0.027 nan 8.180 nan 0.000 0.477 296 G N 1.439 110.076 108.800 -0.272 0.000 2.498 296 G HA2 -0.109 3.851 3.960 0.000 0.000 0.651 296 G HA3 -0.109 3.851 3.960 0.000 0.000 0.651 296 G C -0.525 174.184 174.900 -0.318 0.000 1.284 296 G CA -1.035 43.918 45.100 -0.246 0.000 0.950 296 G HN 0.279 nan 8.290 nan 0.000 0.511 297 K N 0.114 120.374 120.400 -0.232 0.000 2.180 297 K HA 0.612 4.932 4.320 0.000 0.000 0.251 297 K C -0.369 176.228 176.600 -0.005 0.000 1.014 297 K CA -0.250 55.922 56.287 -0.192 0.000 0.913 297 K CB 0.803 33.126 32.500 -0.295 0.000 1.008 297 K HN 0.421 nan 8.250 nan 0.000 0.490 298 E N 1.670 121.964 120.200 0.157 0.000 2.291 298 E HA 0.106 4.456 4.350 0.000 0.000 0.276 298 E C 0.570 177.394 176.600 0.374 0.000 0.896 298 E CA -0.339 56.245 56.400 0.306 0.000 0.774 298 E CB 1.446 31.432 29.700 0.477 0.000 1.227 298 E HN 0.513 nan 8.360 nan 0.000 0.413 299 L N 3.561 125.012 121.223 0.380 0.000 2.456 299 L HA -0.194 4.146 4.340 0.000 0.000 0.225 299 L C 1.603 178.432 176.870 -0.068 0.000 1.142 299 L CA 0.736 55.706 54.840 0.217 0.000 0.796 299 L CB -1.241 40.944 42.059 0.209 0.000 0.920 299 L HN 0.651 nan 8.230 nan 0.000 0.446 300 I N -0.833 119.735 120.570 -0.003 0.000 4.907 300 I HA -0.458 3.712 4.170 0.000 0.000 0.038 300 I C 1.201 177.259 176.117 -0.098 0.000 0.635 300 I CA 1.293 62.557 61.300 -0.061 0.000 0.234 300 I CB -0.797 37.111 38.000 -0.154 0.000 0.333 300 I HN 0.302 nan 8.210 nan 0.000 0.156 301 E N 0.251 120.365 120.200 -0.143 0.000 2.391 301 E HA 0.120 4.470 4.350 0.000 0.000 0.255 301 E C 0.748 177.272 176.600 -0.126 0.000 1.187 301 E CA 0.610 56.949 56.400 -0.102 0.000 0.941 301 E CB 0.575 30.235 29.700 -0.067 0.000 1.010 301 E HN 0.739 nan 8.360 nan 0.000 0.458 302 T N -2.070 112.451 114.554 -0.055 0.000 3.176 302 T HA 0.095 4.445 4.350 0.000 0.000 0.259 302 T C 0.509 175.155 174.700 -0.089 0.000 0.978 302 T CA -0.094 61.997 62.100 -0.015 0.000 1.050 302 T CB 0.218 69.189 68.868 0.170 0.000 1.136 302 T HN 0.301 nan 8.240 nan 0.000 0.465 303 L N 0.222 121.426 121.223 -0.032 0.000 3.938 303 L HA -0.053 4.288 4.340 0.000 0.000 0.405 303 L C -0.602 176.160 176.870 -0.180 0.000 1.202 303 L CA 0.049 54.822 54.840 -0.110 0.000 0.920 303 L CB -2.564 39.407 42.059 -0.145 0.000 2.054 303 L HN 0.501 nan 8.230 nan 0.000 0.815 304 W N -0.257 121.037 121.300 -0.010 0.000 2.161 304 W HA 0.528 5.188 4.660 0.000 0.000 0.344 304 W C 1.144 177.676 176.519 0.022 0.000 1.262 304 W CA -0.210 57.141 57.345 0.008 0.000 1.270 304 W CB 0.122 29.584 29.460 0.003 0.000 1.126 304 W HN 0.048 nan 8.180 nan 0.000 0.598 305 N N 2.225 121.091 118.700 0.277 0.000 2.706 305 N HA 0.255 4.995 4.740 0.000 0.000 0.240 305 N C -1.128 174.518 175.510 0.226 0.000 1.039 305 N CA -0.471 52.691 53.050 0.188 0.000 0.888 305 N CB 0.090 38.647 38.487 0.117 0.000 1.128 305 N HN 0.378 nan 8.380 nan 0.000 0.512 306 L N 0.459 121.807 121.223 0.208 0.000 3.047 306 L HA 0.650 4.990 4.340 0.000 0.000 0.242 306 L C 0.888 177.859 176.870 0.169 0.000 1.315 306 L CA -1.180 53.764 54.840 0.174 0.000 1.042 306 L CB 0.271 42.398 42.059 0.114 0.000 1.420 306 L HN 0.243 nan 8.230 nan 0.000 0.517 307 G N 0.571 109.463 108.800 0.154 0.000 2.101 307 G HA2 0.141 4.101 3.960 0.000 0.000 0.262 307 G HA3 0.141 4.101 3.960 0.000 0.000 0.262 307 G C -0.030 174.941 174.900 0.118 0.000 1.041 307 G CA 0.278 45.454 45.100 0.127 0.000 1.002 307 G HN 0.801 nan 8.290 nan 0.000 0.403 308 D N 0.830 121.296 120.400 0.111 0.000 3.003 308 D HA -0.225 4.415 4.640 0.000 0.000 0.223 308 D C 0.234 176.562 176.300 0.046 0.000 1.204 308 D CA 1.524 55.564 54.000 0.067 0.000 0.828 308 D CB -1.364 39.456 40.800 0.034 0.000 0.918 308 D HN 0.867 nan 8.370 nan 0.000 0.401 309 H N -1.317 117.787 119.070 0.057 0.000 3.734 309 H HA 0.112 4.668 4.556 0.000 0.000 0.253 309 H C 1.181 176.544 175.328 0.059 0.000 1.072 309 H CA -0.058 56.021 56.048 0.051 0.000 1.147 309 H CB 0.717 30.498 29.762 0.032 0.000 1.495 309 H HN 0.008 nan 8.280 nan 0.000 0.588 310 E N 0.436 120.756 120.200 0.201 0.000 2.276 310 E HA 0.016 4.366 4.350 0.000 0.000 0.193 310 E C 1.745 178.467 176.600 0.204 0.000 0.983 310 E CA 0.142 56.640 56.400 0.163 0.000 0.861 310 E CB 0.291 30.045 29.700 0.090 0.000 0.817 310 E HN 0.337 nan 8.360 nan 0.000 0.485 311 L N 0.074 121.385 121.223 0.147 0.000 2.093 311 L HA -0.062 4.278 4.340 0.000 0.000 0.208 311 L C 2.102 179.091 176.870 0.199 0.000 1.085 311 L CA 1.164 56.104 54.840 0.167 0.000 0.755 311 L CB -1.258 40.825 42.059 0.040 0.000 0.904 311 L HN 0.197 nan 8.230 nan 0.000 0.435 312 L N -1.203 120.113 121.223 0.155 0.000 2.131 312 L HA -0.231 4.109 4.340 0.000 0.000 0.210 312 L C 2.638 179.590 176.870 0.137 0.000 1.092 312 L CA 1.170 56.088 54.840 0.131 0.000 0.759 312 L CB -0.895 41.223 42.059 0.099 0.000 0.903 312 L HN 0.256 nan 8.230 nan 0.000 0.435 313 H N -0.350 118.760 119.070 0.067 0.000 2.293 313 H HA -0.144 4.412 4.556 0.000 0.000 0.300 313 H C 2.304 177.612 175.328 -0.033 0.000 1.082 313 H CA 1.862 57.931 56.048 0.035 0.000 1.308 313 H CB 0.086 29.878 29.762 0.051 0.000 1.375 313 H HN 0.059 nan 8.280 nan 0.000 0.495 314 M N -0.430 119.159 119.600 -0.019 0.000 2.059 314 M HA -0.172 4.308 4.480 0.000 0.000 0.259 314 M C 0.301 176.211 176.300 -0.650 0.000 1.072 314 M CA 1.510 56.612 55.300 -0.330 0.000 1.117 314 M CB -0.321 32.153 32.600 -0.211 0.000 1.320 314 M HN 0.274 nan 8.290 nan 0.000 0.408 315 Y N -0.030 120.284 120.300 0.024 0.000 2.960 315 Y HA 0.349 4.899 4.550 0.000 0.000 0.343 315 Y C -2.064 173.837 175.900 0.002 0.000 1.106 315 Y CA -2.714 55.392 58.100 0.010 0.000 1.221 315 Y CB -0.596 37.874 38.460 0.016 0.000 1.232 315 Y HN 0.146 nan 8.280 nan 0.000 0.577 316 P HA 0.064 nan 4.420 nan 0.000 0.269 316 P C 0.539 177.871 177.300 0.055 0.000 1.205 316 P CA 0.401 63.519 63.100 0.030 0.000 0.780 316 P CB 0.907 32.601 31.700 -0.010 0.000 0.858 317 G N 0.254 109.079 108.800 0.042 0.000 2.866 317 G HA2 0.211 4.171 3.960 0.000 0.000 0.289 317 G HA3 0.211 4.171 3.960 0.000 0.000 0.289 317 G C 0.001 174.919 174.900 0.030 0.000 1.396 317 G CA -0.444 44.678 45.100 0.036 0.000 0.848 317 G HN 0.311 nan 8.290 nan 0.000 0.515 318 N N -1.394 117.323 118.700 0.028 0.000 2.398 318 N HA 0.273 5.013 4.740 0.000 0.000 0.188 318 N C -0.006 175.525 175.510 0.035 0.000 1.122 318 N CA 0.530 53.597 53.050 0.028 0.000 0.866 318 N CB 0.315 38.818 38.487 0.027 0.000 0.970 318 N HN 0.484 nan 8.380 nan 0.000 0.462 319 V N -0.469 119.468 119.914 0.038 0.000 4.576 319 V HA -0.179 3.941 4.120 0.000 0.000 0.389 319 V C 0.200 176.322 176.094 0.046 0.000 0.544 319 V CA -0.201 62.127 62.300 0.048 0.000 1.668 319 V CB -1.799 30.058 31.823 0.056 0.000 2.060 319 V HN 0.156 nan 8.190 nan 0.000 0.506 320 S N 1.070 116.785 115.700 0.026 0.000 2.549 320 S HA 0.610 5.080 4.470 0.000 0.000 0.260 320 S C 0.845 175.388 174.600 -0.095 0.000 1.217 320 S CA 0.246 58.441 58.200 -0.009 0.000 1.001 320 S CB 0.654 63.859 63.200 0.008 0.000 1.059 320 S HN 0.908 nan 8.310 nan 0.000 0.537 321 K N -0.516 119.825 120.400 -0.099 0.000 2.373 321 K HA -0.230 4.090 4.320 0.000 0.000 0.170 321 K C 0.010 176.402 176.600 -0.345 0.000 1.479 321 K CA 1.067 57.255 56.287 -0.166 0.000 0.737 321 K CB -1.354 31.064 32.500 -0.136 0.000 0.601 321 K HN 0.374 nan 8.250 nan 0.000 0.972 322 L N 1.216 122.249 121.223 -0.316 0.000 2.334 322 L HA 0.351 4.691 4.340 0.000 0.000 0.277 322 L C 0.719 177.353 176.870 -0.394 0.000 1.075 322 L CA -0.191 54.439 54.840 -0.350 0.000 0.804 322 L CB 0.699 42.663 42.059 -0.158 0.000 1.174 322 L HN 0.696 nan 8.230 nan 0.000 0.438 323 H N 2.703 121.797 119.070 0.040 0.000 2.344 323 H HA 0.561 5.117 4.556 0.000 0.000 0.307 323 H C 1.097 176.483 175.328 0.097 0.000 1.057 323 H CA 0.488 56.574 56.048 0.063 0.000 1.373 323 H CB -0.098 29.693 29.762 0.048 0.000 1.421 323 H HN 1.034 nan 8.280 nan 0.000 0.532 324 G N 0.077 109.007 108.800 0.218 0.000 2.453 324 G HA2 -0.011 3.949 3.960 0.000 0.000 0.665 324 G HA3 -0.011 3.949 3.960 0.000 0.000 0.665 324 G C -1.105 173.896 174.900 0.169 0.000 1.411 324 G CA -0.729 44.483 45.100 0.187 0.000 0.889 324 G HN 0.535 nan 8.290 nan 0.000 0.651 325 R N 0.216 120.799 120.500 0.138 0.000 2.459 325 R HA 0.666 5.006 4.340 0.000 0.000 0.281 325 R C 0.703 177.071 176.300 0.114 0.000 1.050 325 R CA 0.025 56.190 56.100 0.109 0.000 1.055 325 R CB 1.262 31.610 30.300 0.080 0.000 1.045 325 R HN 0.567 nan 8.270 nan 0.000 0.495 326 D N 1.173 121.623 120.400 0.084 0.000 2.394 326 D HA 0.084 4.724 4.640 0.000 0.000 0.226 326 D C 0.519 176.854 176.300 0.059 0.000 0.990 326 D CA 0.636 54.679 54.000 0.073 0.000 0.902 326 D CB 0.340 41.168 40.800 0.045 0.000 1.038 326 D HN 0.803 nan 8.370 nan 0.000 0.499 327 G N 1.633 110.461 108.800 0.047 0.000 2.565 327 G HA2 0.049 4.009 3.960 0.000 0.000 0.229 327 G HA3 0.049 4.009 3.960 0.000 0.000 0.229 327 G C 0.244 175.157 174.900 0.023 0.000 1.242 327 G CA 0.420 45.541 45.100 0.035 0.000 1.055 327 G HN 0.534 nan 8.290 nan 0.000 0.604 328 R N -1.813 118.700 120.500 0.022 0.000 3.492 328 R HA -0.133 4.207 4.340 0.000 0.000 0.481 328 R C -0.021 176.283 176.300 0.007 0.000 0.932 328 R CA 1.884 57.992 56.100 0.013 0.000 1.170 328 R CB -1.930 28.375 30.300 0.008 0.000 1.892 328 R HN 0.584 nan 8.270 nan 0.000 0.493 329 K N 0.405 120.811 120.400 0.011 0.000 2.137 329 K HA 0.550 4.870 4.320 0.000 0.000 0.251 329 K C -1.026 175.575 176.600 0.001 0.000 1.048 329 K CA -0.542 55.744 56.287 -0.003 0.000 0.873 329 K CB 0.825 33.323 32.500 -0.003 0.000 1.442 329 K HN 0.295 nan 8.250 nan 0.000 0.467 330 N N -0.789 117.895 118.700 -0.027 0.000 2.336 330 N HA 0.611 5.351 4.740 0.000 0.000 0.290 330 N C -1.407 174.097 175.510 -0.010 0.000 1.058 330 N CA -0.773 52.259 53.050 -0.030 0.000 0.865 330 N CB 2.228 40.604 38.487 -0.186 0.000 1.581 330 N HN 0.160 nan 8.380 nan 0.000 0.480 331 V N 0.794 120.767 119.914 0.098 0.000 3.087 331 V HA 0.482 4.602 4.120 0.000 0.000 0.306 331 V C -1.060 175.146 176.094 0.187 0.000 1.187 331 V CA -0.820 61.549 62.300 0.115 0.000 0.999 331 V CB 2.700 34.580 31.823 0.094 0.000 1.049 331 V HN 0.526 nan 8.190 nan 0.000 0.431 332 V N 6.108 126.114 119.914 0.152 0.000 2.364 332 V HA 0.342 4.462 4.120 0.000 0.000 0.272 332 V C -2.018 174.139 176.094 0.106 0.000 1.036 332 V CA -1.655 60.725 62.300 0.134 0.000 0.880 332 V CB 1.331 33.214 31.823 0.100 0.000 0.991 332 V HN 0.774 nan 8.190 nan 0.000 0.460 333 P HA -0.013 nan 4.420 nan 0.000 0.266 333 P C -0.090 177.290 177.300 0.133 0.000 1.186 333 P CA 0.153 63.342 63.100 0.147 0.000 0.767 333 P CB 0.704 32.472 31.700 0.114 0.000 0.820 334 C N 2.001 121.420 119.300 0.197 0.000 2.551 334 C HA 0.390 4.850 4.460 0.000 0.000 0.377 334 C C 1.184 176.313 174.990 0.230 0.000 1.622 334 C CA -0.528 58.591 59.018 0.167 0.000 1.980 334 C CB 1.317 29.120 27.740 0.104 0.000 1.946 334 C HN 0.516 nan 8.230 nan 0.000 0.525 335 V N 1.902 121.912 119.914 0.160 0.000 2.834 335 V HA 0.545 4.665 4.120 0.000 0.000 0.301 335 V C -0.660 175.488 176.094 0.091 0.000 1.066 335 V CA -0.140 62.245 62.300 0.142 0.000 1.052 335 V CB 1.125 33.032 31.823 0.140 0.000 1.021 335 V HN 0.680 nan 8.190 nan 0.000 0.480 336 L N 5.614 126.861 121.223 0.041 0.000 2.406 336 L HA 0.535 4.875 4.340 0.000 0.000 0.272 336 L C 0.070 176.943 176.870 0.005 0.000 0.980 336 L CA -0.350 54.513 54.840 0.039 0.000 0.831 336 L CB 2.044 44.135 42.059 0.053 0.000 1.253 336 L HN 0.885 nan 8.230 nan 0.000 0.406 337 S N 4.545 120.262 115.700 0.029 0.000 2.498 337 S HA 0.306 4.776 4.470 0.000 0.000 0.281 337 S C -0.285 174.266 174.600 -0.082 0.000 1.265 337 S CA -0.545 57.675 58.200 0.034 0.000 1.071 337 S CB 0.482 63.704 63.200 0.037 0.000 0.894 337 S HN 0.506 nan 8.310 nan 0.000 0.491 338 V N 3.646 123.539 119.914 -0.034 0.000 2.293 338 V HA 0.485 4.605 4.120 0.000 0.000 0.275 338 V C -0.070 175.999 176.094 -0.041 0.000 1.021 338 V CA -1.441 60.811 62.300 -0.080 0.000 0.815 338 V CB 0.142 31.928 31.823 -0.063 0.000 1.025 338 V HN 0.809 nan 8.190 nan 0.000 0.448 339 N N 3.798 122.460 118.700 -0.063 0.000 2.293 339 N HA 0.073 4.813 4.740 0.000 0.000 0.253 339 N C 1.134 176.611 175.510 -0.056 0.000 1.248 339 N CA 1.142 54.167 53.050 -0.042 0.000 0.845 339 N CB 1.257 39.729 38.487 -0.025 0.000 1.073 339 N HN 0.895 nan 8.380 nan 0.000 0.464 340 G N 1.135 109.917 108.800 -0.031 0.000 2.792 340 G HA2 -0.043 3.917 3.960 0.000 0.000 0.147 340 G HA3 -0.043 3.917 3.960 0.000 0.000 0.147 340 G C 0.319 175.164 174.900 -0.091 0.000 1.838 340 G CA 0.952 46.032 45.100 -0.032 0.000 0.980 340 G HN 0.752 nan 8.290 nan 0.000 0.436 341 D N -2.219 118.148 120.400 -0.054 0.000 3.798 341 D HA 0.444 5.084 4.640 0.000 0.000 0.296 341 D C -0.318 175.992 176.300 0.017 0.000 1.489 341 D CA 0.099 54.056 54.000 -0.073 0.000 0.988 341 D CB 0.570 41.317 40.800 -0.088 0.000 1.360 341 D HN 1.035 nan 8.370 nan 0.000 0.641 342 L N -3.192 118.060 121.223 0.048 0.000 3.920 342 L HA 0.152 4.492 4.340 0.000 0.000 0.202 342 L C -1.387 175.549 176.870 0.109 0.000 1.027 342 L CA -0.555 54.343 54.840 0.098 0.000 1.033 342 L CB 0.116 42.238 42.059 0.104 0.000 1.371 342 L HN 0.372 nan 8.230 nan 0.000 0.374 343 D N -0.123 120.367 120.400 0.151 0.000 2.305 343 D HA 0.084 4.724 4.640 0.000 0.000 0.206 343 D C 1.727 178.162 176.300 0.225 0.000 0.974 343 D CA 1.186 55.301 54.000 0.192 0.000 0.871 343 D CB 0.178 41.181 40.800 0.338 0.000 0.947 343 D HN 0.509 nan 8.370 nan 0.000 0.516 344 R N 0.728 121.352 120.500 0.206 0.000 2.196 344 R HA -0.217 4.123 4.340 0.000 0.000 0.259 344 R C 2.348 178.795 176.300 0.246 0.000 1.154 344 R CA 1.525 57.763 56.100 0.229 0.000 0.976 344 R CB -1.076 29.340 30.300 0.193 0.000 0.888 344 R HN 0.229 nan 8.270 nan 0.000 0.453 345 G N 1.355 110.307 108.800 0.254 0.000 2.476 345 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 345 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 345 G C 1.360 176.486 174.900 0.377 0.000 1.164 345 G CA 1.021 46.349 45.100 0.380 0.000 0.768 345 G HN 0.177 nan 8.290 nan 0.000 0.560 346 M N 0.128 119.957 119.600 0.382 0.000 2.067 346 M HA -0.025 4.455 4.480 0.000 0.000 0.260 346 M C 2.496 179.007 176.300 0.352 0.000 1.069 346 M CA 1.404 56.945 55.300 0.401 0.000 1.117 346 M CB -0.803 31.978 32.600 0.302 0.000 1.334 346 M HN 0.152 nan 8.290 nan 0.000 0.407 347 L N 0.948 122.378 121.223 0.345 0.000 2.197 347 L HA -0.188 4.152 4.340 0.000 0.000 0.215 347 L C 2.708 179.816 176.870 0.396 0.000 1.095 347 L CA 2.104 57.172 54.840 0.380 0.000 0.764 347 L CB -1.801 40.470 42.059 0.354 0.000 0.897 347 L HN 0.452 nan 8.230 nan 0.000 0.436 348 A N -2.758 120.152 122.820 0.150 0.000 2.030 348 A HA -0.061 4.260 4.320 0.000 0.000 0.215 348 A C 2.073 179.465 177.584 -0.319 0.000 1.164 348 A CA 0.312 52.074 52.037 -0.458 0.000 0.697 348 A CB -0.480 17.868 19.000 -1.087 0.000 0.827 348 A HN 0.300 nan 8.150 nan 0.000 0.457 349 Y N 0.931 121.269 120.300 0.063 0.000 2.089 349 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 349 Y C 2.215 178.179 175.900 0.106 0.000 1.139 349 Y CA 1.811 59.993 58.100 0.136 0.000 1.123 349 Y CB -0.762 37.767 38.460 0.114 0.000 0.980 349 Y HN 0.299 nan 8.280 nan 0.000 0.493 350 L N -1.906 119.442 121.223 0.210 0.000 2.189 350 L HA -0.223 4.117 4.340 0.000 0.000 0.214 350 L C 1.745 178.652 176.870 0.062 0.000 1.097 350 L CA 1.255 56.114 54.840 0.031 0.000 0.764 350 L CB -2.136 39.825 42.059 -0.164 0.000 0.900 350 L HN 0.092 nan 8.230 nan 0.000 0.436 351 Y N 0.872 121.288 120.300 0.194 0.000 2.337 351 Y HA -0.212 4.338 4.550 0.000 0.000 0.247 351 Y C 2.658 178.718 175.900 0.267 0.000 1.036 351 Y CA 1.618 59.869 58.100 0.250 0.000 1.041 351 Y CB -0.897 37.681 38.460 0.197 0.000 1.021 351 Y HN 0.239 nan 8.280 nan 0.000 0.473 352 D N -0.115 120.595 120.400 0.517 0.000 3.725 352 D HA -0.371 4.269 4.640 0.000 0.000 0.413 352 D C 2.066 178.557 176.300 0.319 0.000 1.205 352 D CA 2.952 57.227 54.000 0.458 0.000 1.211 352 D CB -1.167 39.950 40.800 0.528 0.000 0.901 352 D HN 0.477 nan 8.370 nan 0.000 0.578 353 S N -0.508 115.371 115.700 0.298 0.000 2.489 353 S HA -0.314 4.156 4.470 0.000 0.000 0.261 353 S C 2.087 176.817 174.600 0.217 0.000 1.059 353 S CA 2.301 60.635 58.200 0.224 0.000 1.372 353 S CB -1.527 61.785 63.200 0.186 0.000 1.253 353 S HN 0.476 nan 8.310 nan 0.000 0.432 354 F N 2.681 122.677 119.950 0.078 0.000 2.664 354 F HA 0.179 4.706 4.527 0.000 0.000 0.296 354 F C 2.746 178.631 175.800 0.143 0.000 1.125 354 F CA 0.733 58.773 58.000 0.067 0.000 1.444 354 F CB -0.434 38.564 39.000 -0.002 0.000 1.114 354 F HN 0.320 nan 8.300 nan 0.000 0.576 355 Q N 1.538 121.505 119.800 0.278 0.000 2.165 355 Q HA -0.260 4.080 4.340 0.000 0.000 0.215 355 Q C 1.020 177.109 176.000 0.147 0.000 1.010 355 Q CA 1.584 57.690 55.803 0.504 0.000 0.896 355 Q CB -0.974 28.124 28.738 0.600 0.000 0.956 355 Q HN 0.455 nan 8.270 nan 0.000 0.413 356 L N 2.835 124.078 121.223 0.032 0.000 3.825 356 L HA -0.110 4.230 4.340 0.000 0.000 0.314 356 L C 0.435 177.163 176.870 -0.236 0.000 1.349 356 L CA 0.408 55.208 54.840 -0.067 0.000 1.174 356 L CB -1.047 40.998 42.059 -0.024 0.000 1.523 356 L HN 0.135 nan 8.230 nan 0.000 0.401 357 T N 0.874 115.356 114.554 -0.118 0.000 2.937 357 T HA 0.270 4.620 4.350 0.000 0.000 0.283 357 T C 0.973 175.678 174.700 0.008 0.000 1.012 357 T CA 0.171 62.242 62.100 -0.048 0.000 0.997 357 T CB 2.005 70.903 68.868 0.050 0.000 1.136 357 T HN 0.819 nan 8.240 nan 0.000 0.551 358 E N -0.058 120.179 120.200 0.061 0.000 5.086 358 E HA -0.286 4.064 4.350 0.000 0.000 0.187 358 E C -0.405 176.277 176.600 0.136 0.000 1.056 358 E CA 1.420 57.868 56.400 0.080 0.000 2.105 358 E CB -1.774 27.904 29.700 -0.037 0.000 1.787 358 E HN 0.500 nan 8.360 nan 0.000 0.445 359 N N 1.826 120.572 118.700 0.077 0.000 2.386 359 N HA 0.147 4.887 4.740 0.000 0.000 0.273 359 N C -0.531 175.063 175.510 0.140 0.000 1.331 359 N CA 1.502 54.596 53.050 0.073 0.000 0.891 359 N CB 0.660 39.162 38.487 0.025 0.000 1.139 359 N HN 0.424 nan 8.380 nan 0.000 0.487 360 S N 0.277 116.046 115.700 0.114 0.000 3.695 360 S HA -0.232 4.238 4.470 0.000 0.000 0.310 360 S C 0.478 175.105 174.600 0.044 0.000 1.166 360 S CA 0.395 58.654 58.200 0.099 0.000 0.882 360 S CB -1.931 61.372 63.200 0.171 0.000 0.949 360 S HN 0.645 nan 8.310 nan 0.000 0.540 361 F N 2.191 122.110 119.950 -0.052 0.000 2.714 361 F HA 0.226 4.753 4.527 0.000 0.000 0.294 361 F C 1.421 177.184 175.800 -0.061 0.000 1.120 361 F CA 1.432 59.375 58.000 -0.095 0.000 1.398 361 F CB 0.717 39.673 39.000 -0.074 0.000 1.120 361 F HN 0.359 nan 8.300 nan 0.000 0.589 362 T N -2.003 112.570 114.554 0.032 0.000 3.905 362 T HA 0.444 4.794 4.350 0.000 0.000 0.227 362 T C 0.130 174.830 174.700 0.000 0.000 1.055 362 T CA -0.687 61.409 62.100 -0.007 0.000 1.607 362 T CB 0.274 69.207 68.868 0.108 0.000 0.781 362 T HN 0.035 nan 8.240 nan 0.000 0.639 363 R N 0.818 121.304 120.500 -0.023 0.000 4.999 363 R HA 0.401 4.741 4.340 0.000 0.000 0.115 363 R C -0.480 175.812 176.300 -0.014 0.000 1.404 363 R CA 0.288 56.384 56.100 -0.006 0.000 0.925 363 R CB -0.542 29.767 30.300 0.015 0.000 1.282 363 R HN 0.404 nan 8.270 nan 0.000 0.405 364 K N 1.500 121.895 120.400 -0.008 0.000 2.245 364 K HA 0.438 4.758 4.320 0.000 0.000 0.234 364 K C -0.231 176.361 176.600 -0.014 0.000 1.021 364 K CA -0.966 55.319 56.287 -0.005 0.000 0.898 364 K CB 0.638 33.146 32.500 0.013 0.000 1.163 364 K HN -0.182 nan 8.250 nan 0.000 0.459 365 K N 0.996 121.392 120.400 -0.006 0.000 2.542 365 K HA -0.051 4.269 4.320 0.000 0.000 0.276 365 K C -0.543 176.059 176.600 0.003 0.000 0.963 365 K CA 0.519 56.802 56.287 -0.007 0.000 0.975 365 K CB 0.053 32.555 32.500 0.003 0.000 0.901 365 K HN 0.573 nan 8.250 nan 0.000 0.506 366 N N 4.116 122.813 118.700 -0.004 0.000 2.555 366 N HA 0.154 4.894 4.740 0.000 0.000 0.244 366 N C -0.844 174.699 175.510 0.055 0.000 1.114 366 N CA -0.071 52.990 53.050 0.018 0.000 0.963 366 N CB 0.051 38.525 38.487 -0.022 0.000 1.276 366 N HN 0.426 nan 8.380 nan 0.000 0.510 367 L N -0.443 120.831 121.223 0.087 0.000 3.483 367 L HA 0.189 4.529 4.340 0.000 0.000 0.327 367 L C 0.663 177.601 176.870 0.113 0.000 1.318 367 L CA -0.473 54.414 54.840 0.079 0.000 0.979 367 L CB -0.536 41.554 42.059 0.053 0.000 1.404 367 L HN 0.408 nan 8.230 nan 0.000 0.615 368 H N 3.423 122.515 119.070 0.035 0.000 4.417 368 H HA 0.101 4.657 4.556 0.000 0.000 0.193 368 H C 0.743 176.125 175.328 0.091 0.000 1.400 368 H CA 0.048 56.130 56.048 0.057 0.000 1.460 368 H CB 0.611 30.401 29.762 0.047 0.000 1.732 368 H HN 0.505 nan 8.280 nan 0.000 0.807 369 R N 2.302 122.778 120.500 -0.041 0.000 2.119 369 R HA 0.016 4.356 4.340 0.000 0.000 0.222 369 R C 0.502 176.760 176.300 -0.070 0.000 1.088 369 R CA -0.053 56.023 56.100 -0.041 0.000 0.984 369 R CB -0.034 30.268 30.300 0.003 0.000 0.884 369 R HN 0.352 nan 8.270 nan 0.000 0.447 370 K N -0.585 119.769 120.400 -0.078 0.000 1.226 370 K HA -0.199 4.121 4.320 0.000 0.000 0.750 370 K C -0.913 175.756 176.600 0.115 0.000 1.872 370 K CA 1.168 57.480 56.287 0.042 0.000 1.268 370 K CB -0.459 32.155 32.500 0.189 0.000 2.312 370 K HN 0.105 nan 8.250 nan 0.000 0.456 371 V N 0.468 120.514 119.914 0.220 0.000 3.225 371 V HA 0.607 4.727 4.120 0.000 0.000 0.293 371 V C -1.388 174.858 176.094 0.252 0.000 1.405 371 V CA -0.507 61.866 62.300 0.122 0.000 1.038 371 V CB 1.794 33.660 31.823 0.071 0.000 1.123 371 V HN 0.654 nan 8.190 nan 0.000 0.447 372 L N 2.227 123.502 121.223 0.087 0.000 2.469 372 L HA 0.759 5.099 4.340 0.000 0.000 0.253 372 L C -0.383 176.548 176.870 0.100 0.000 1.143 372 L CA -0.099 54.827 54.840 0.143 0.000 0.804 372 L CB 0.665 42.692 42.059 -0.054 0.000 1.214 372 L HN 0.613 nan 8.230 nan 0.000 0.476 373 K N 1.559 122.019 120.400 0.100 0.000 2.615 373 K HA 0.598 4.918 4.320 0.000 0.000 0.249 373 K C -1.720 174.911 176.600 0.052 0.000 0.977 373 K CA -0.389 55.934 56.287 0.060 0.000 0.833 373 K CB 1.842 34.391 32.500 0.081 0.000 1.208 373 K HN 0.553 nan 8.250 nan 0.000 0.443 374 L N 2.042 123.267 121.223 0.004 0.000 2.342 374 L HA 0.441 4.781 4.340 0.000 0.000 0.271 374 L C 0.240 177.113 176.870 0.006 0.000 1.008 374 L CA -1.276 53.566 54.840 0.004 0.000 0.818 374 L CB 1.255 43.286 42.059 -0.046 0.000 1.296 374 L HN 0.650 nan 8.230 nan 0.000 0.427 375 H N 4.280 123.317 119.070 -0.055 0.000 2.948 375 H HA 0.018 4.574 4.556 0.000 0.000 0.351 375 H C -1.786 173.516 175.328 -0.043 0.000 1.079 375 H CA -0.485 55.523 56.048 -0.067 0.000 1.407 375 H CB 0.773 30.462 29.762 -0.121 0.000 1.373 375 H HN 0.320 nan 8.280 nan 0.000 0.605 376 P HA -0.322 nan 4.420 nan 0.000 0.217 376 P C 1.318 178.429 177.300 -0.315 0.000 1.162 376 P CA 2.262 65.088 63.100 -0.456 0.000 0.901 376 P CB -0.398 31.077 31.700 -0.375 0.000 0.793 377 C N -1.475 117.607 119.300 -0.365 0.000 2.411 377 C HA -0.109 4.351 4.460 0.000 0.000 0.279 377 C C 2.921 177.977 174.990 0.110 0.000 1.288 377 C CA 0.353 59.429 59.018 0.097 0.000 1.764 377 C CB -2.170 25.833 27.740 0.439 0.000 1.974 377 C HN 0.145 nan 8.230 nan 0.000 0.498 378 L N 1.560 122.863 121.223 0.133 0.000 1.943 378 L HA 0.001 4.341 4.340 0.000 0.000 0.215 378 L C 1.882 178.729 176.870 -0.040 0.000 1.074 378 L CA 1.806 56.655 54.840 0.014 0.000 0.759 378 L CB -1.509 40.545 42.059 -0.009 0.000 0.888 378 L HN 0.331 nan 8.230 nan 0.000 0.433 379 A N 0.685 123.469 122.820 -0.060 0.000 2.616 379 A HA -0.031 4.289 4.320 0.000 0.000 0.234 379 A C -1.238 176.316 177.584 -0.050 0.000 1.024 379 A CA 0.057 52.050 52.037 -0.073 0.000 0.758 379 A CB -0.737 18.208 19.000 -0.092 0.000 0.939 379 A HN 0.371 nan 8.150 nan 0.000 0.510 380 P HA -0.012 nan 4.420 nan 0.000 0.216 380 P C 0.172 177.470 177.300 -0.004 0.000 1.153 380 P CA 0.943 64.038 63.100 -0.009 0.000 0.844 380 P CB 0.098 31.805 31.700 0.012 0.000 0.787 381 I N -0.171 120.383 120.570 -0.026 0.000 2.441 381 I HA 0.237 4.407 4.170 0.000 0.000 0.295 381 I C 1.699 177.784 176.117 -0.053 0.000 0.994 381 I CA -0.549 60.739 61.300 -0.020 0.000 1.144 381 I CB 2.020 40.012 38.000 -0.014 0.000 1.314 381 I HN -0.257 nan 8.210 nan 0.000 0.445 382 K N 4.619 124.994 120.400 -0.042 0.000 2.166 382 K HA 0.276 4.596 4.320 0.000 0.000 0.201 382 K C -0.075 176.493 176.600 -0.053 0.000 1.052 382 K CA 0.705 56.959 56.287 -0.056 0.000 0.969 382 K CB 0.682 33.169 32.500 -0.021 0.000 0.761 382 K HN 0.422 nan 8.250 nan 0.000 0.459 383 V N -0.520 119.378 119.914 -0.027 0.000 3.225 383 V HA 0.576 4.696 4.120 0.000 0.000 0.293 383 V C -2.157 173.919 176.094 -0.031 0.000 1.405 383 V CA -0.600 61.695 62.300 -0.008 0.000 1.038 383 V CB 1.951 33.819 31.823 0.076 0.000 1.123 383 V HN 0.106 nan 8.190 nan 0.000 0.447 384 A N 5.699 128.463 122.820 -0.093 0.000 2.277 384 A HA 0.711 5.031 4.320 0.000 0.000 0.318 384 A C -0.442 177.114 177.584 -0.045 0.000 1.339 384 A CA -0.458 51.520 52.037 -0.097 0.000 0.875 384 A CB 0.426 19.125 19.000 -0.502 0.000 1.158 384 A HN 0.997 nan 8.150 nan 0.000 0.514 385 L N 2.471 123.704 121.223 0.016 0.000 2.483 385 L HA 0.178 4.518 4.340 0.000 0.000 0.276 385 L C -0.499 176.396 176.870 0.041 0.000 1.213 385 L CA 0.478 55.324 54.840 0.009 0.000 0.843 385 L CB 0.601 42.676 42.059 0.026 0.000 1.107 385 L HN 0.687 nan 8.230 nan 0.000 0.487 386 D N 2.100 122.500 120.400 0.001 0.000 2.581 386 D HA 0.640 5.280 4.640 0.000 0.000 0.232 386 D C -1.173 175.122 176.300 -0.008 0.000 1.143 386 D CA -0.102 53.922 54.000 0.039 0.000 0.881 386 D CB 2.517 43.357 40.800 0.067 0.000 1.500 386 D HN 0.226 nan 8.370 nan 0.000 0.458 387 V N -2.405 117.521 119.914 0.020 0.000 2.789 387 V HA 0.878 4.998 4.120 0.000 0.000 0.300 387 V C -0.312 175.793 176.094 0.018 0.000 1.184 387 V CA -0.809 61.486 62.300 -0.008 0.000 0.930 387 V CB 1.530 33.323 31.823 -0.050 0.000 1.041 387 V HN 0.791 nan 8.190 nan 0.000 0.430 388 G N 1.873 110.678 108.800 0.008 0.000 2.706 388 G HA2 0.848 4.808 3.960 0.000 0.000 0.297 388 G HA3 0.848 4.808 3.960 0.000 0.000 0.297 388 G C -0.940 173.964 174.900 0.006 0.000 1.403 388 G CA -0.456 44.652 45.100 0.013 0.000 0.954 388 G HN 1.432 nan 8.290 nan 0.000 0.500 389 R N -1.142 119.363 120.500 0.008 0.000 4.138 389 R HA 0.104 4.444 4.340 0.000 0.000 0.337 389 R C 0.242 176.543 176.300 0.001 0.000 0.241 389 R CA 1.030 57.133 56.100 0.004 0.000 1.108 389 R CB -1.303 28.998 30.300 0.002 0.000 1.161 389 R HN 1.999 nan 8.270 nan 0.000 0.478 390 G N 0.035 108.835 108.800 -0.000 0.000 2.597 390 G HA2 0.745 4.705 3.960 0.000 0.000 0.317 390 G HA3 0.745 4.705 3.960 0.000 0.000 0.317 390 G C -2.632 172.265 174.900 -0.005 0.000 1.230 390 G CA -1.214 43.884 45.100 -0.002 0.000 0.996 390 G HN 0.468 nan 8.290 nan 0.000 0.490 391 P HA 0.175 nan 4.420 nan 0.000 0.271 391 P C 1.135 178.434 177.300 -0.002 0.000 1.220 391 P CA -0.051 63.047 63.100 -0.002 0.000 0.768 391 P CB 0.931 32.629 31.700 -0.003 0.000 0.848 392 T N 2.219 116.775 114.554 0.003 0.000 2.731 392 T HA -0.257 4.093 4.350 0.000 0.000 0.263 392 T C 1.558 176.263 174.700 0.007 0.000 1.033 392 T CA 1.632 63.736 62.100 0.008 0.000 1.160 392 T CB -0.696 68.180 68.868 0.013 0.000 0.849 392 T HN 0.333 nan 8.240 nan 0.000 0.469 393 L N 0.138 121.364 121.223 0.005 0.000 2.049 393 L HA -0.028 4.312 4.340 0.000 0.000 0.203 393 L C 2.780 179.644 176.870 -0.009 0.000 1.074 393 L CA 1.016 55.858 54.840 0.004 0.000 0.749 393 L CB -0.443 41.619 42.059 0.005 0.000 0.907 393 L HN 0.069 nan 8.230 nan 0.000 0.439 394 E N 0.298 120.491 120.200 -0.012 0.000 2.147 394 E HA -0.269 4.081 4.350 0.000 0.000 0.199 394 E C 2.086 178.666 176.600 -0.032 0.000 1.005 394 E CA 1.351 57.739 56.400 -0.020 0.000 0.810 394 E CB -0.452 29.238 29.700 -0.016 0.000 0.736 394 E HN 0.390 nan 8.360 nan 0.000 0.460 395 L N 0.285 121.490 121.223 -0.030 0.000 2.127 395 L HA -0.082 4.258 4.340 0.000 0.000 0.203 395 L C 2.295 179.123 176.870 -0.070 0.000 1.080 395 L CA 0.872 55.686 54.840 -0.044 0.000 0.768 395 L CB -0.082 41.960 42.059 -0.029 0.000 0.924 395 L HN 0.098 nan 8.230 nan 0.000 0.444 396 R N 0.512 120.985 120.500 -0.045 0.000 2.127 396 R HA -0.166 4.174 4.340 0.000 0.000 0.238 396 R C 1.243 177.462 176.300 -0.135 0.000 1.134 396 R CA 0.823 56.891 56.100 -0.055 0.000 0.975 396 R CB -0.910 29.414 30.300 0.040 0.000 0.865 396 R HN 0.412 nan 8.270 nan 0.000 0.447 397 Q N 0.972 120.725 119.800 -0.079 0.000 2.443 397 Q HA 0.182 4.522 4.340 0.000 0.000 0.232 397 Q C 1.019 176.954 176.000 -0.109 0.000 1.026 397 Q CA 0.782 56.538 55.803 -0.078 0.000 0.924 397 Q CB 1.084 29.797 28.738 -0.040 0.000 1.256 397 Q HN 0.463 nan 8.270 nan 0.000 0.519 398 V N -1.321 118.537 119.914 -0.093 0.000 1.453 398 V HA -0.426 3.694 4.120 0.000 0.000 0.040 398 V C 1.345 177.366 176.094 -0.122 0.000 1.460 398 V CA 2.536 64.787 62.300 -0.081 0.000 2.285 398 V CB -3.301 28.490 31.823 -0.054 0.000 1.629 398 V HN 1.002 nan 8.190 nan 0.000 0.876 399 C N -0.088 119.078 119.300 -0.223 0.000 2.522 399 C HA 0.054 4.514 4.460 0.000 0.000 0.280 399 C C 2.692 177.444 174.990 -0.396 0.000 1.303 399 C CA 1.634 60.459 59.018 -0.321 0.000 1.709 399 C CB -0.185 27.255 27.740 -0.501 0.000 2.071 399 C HN 1.032 nan 8.230 nan 0.000 0.492 400 Q N 2.341 121.854 119.800 -0.478 0.000 2.062 400 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 400 Q C 2.298 178.232 176.000 -0.109 0.000 0.996 400 Q CA 3.097 58.738 55.803 -0.270 0.000 0.859 400 Q CB -1.402 27.269 28.738 -0.113 0.000 0.920 400 Q HN 0.720 nan 8.270 nan 0.000 0.415 401 G N 1.082 109.824 108.800 -0.097 0.000 2.476 401 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 401 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 401 G C 1.469 176.374 174.900 0.007 0.000 1.164 401 G CA 1.248 46.327 45.100 -0.036 0.000 0.768 401 G HN 0.349 nan 8.290 nan 0.000 0.560 402 L N -0.163 121.059 121.223 -0.002 0.000 1.961 402 L HA 0.111 4.451 4.340 0.000 0.000 0.210 402 L C 2.434 179.386 176.870 0.137 0.000 1.072 402 L CA 1.309 56.176 54.840 0.044 0.000 0.749 402 L CB -1.536 40.530 42.059 0.012 0.000 0.889 402 L HN 0.332 nan 8.230 nan 0.000 0.432 403 F N 0.768 120.695 119.950 -0.037 0.000 2.077 403 F HA -0.504 4.023 4.527 0.000 0.000 0.292 403 F C 2.381 178.195 175.800 0.023 0.000 1.120 403 F CA 2.043 60.058 58.000 0.026 0.000 1.246 403 F CB -0.212 38.862 39.000 0.123 0.000 0.941 403 F HN 0.254 nan 8.300 nan 0.000 0.514 404 N N 0.694 119.646 118.700 0.420 0.000 2.005 404 N HA -0.279 4.461 4.740 0.000 0.000 0.199 404 N C 1.834 177.453 175.510 0.183 0.000 1.054 404 N CA 1.711 54.899 53.050 0.230 0.000 0.864 404 N CB -0.882 37.627 38.487 0.036 0.000 1.063 404 N HN 0.406 nan 8.380 nan 0.000 0.428 405 E N 0.397 120.665 120.200 0.114 0.000 2.113 405 E HA -0.229 4.121 4.350 0.000 0.000 0.210 405 E C 1.735 178.382 176.600 0.077 0.000 1.040 405 E CA 1.388 57.833 56.400 0.074 0.000 0.847 405 E CB -0.239 29.493 29.700 0.054 0.000 0.755 405 E HN 0.135 nan 8.360 nan 0.000 0.459 406 L N 1.353 122.632 121.223 0.094 0.000 1.948 406 L HA -0.165 4.175 4.340 0.000 0.000 0.212 406 L C 2.770 179.677 176.870 0.061 0.000 1.074 406 L CA 1.673 56.543 54.840 0.050 0.000 0.753 406 L CB -1.797 40.271 42.059 0.015 0.000 0.888 406 L HN 0.282 nan 8.230 nan 0.000 0.432 407 L N -0.483 120.818 121.223 0.130 0.000 2.077 407 L HA -0.431 3.909 4.340 0.000 0.000 0.231 407 L C 2.558 179.492 176.870 0.107 0.000 1.100 407 L CA 2.095 57.030 54.840 0.158 0.000 0.819 407 L CB -0.314 42.020 42.059 0.457 0.000 0.913 407 L HN 0.345 nan 8.230 nan 0.000 0.446 408 E N 0.578 120.844 120.200 0.111 0.000 2.035 408 E HA -0.258 4.092 4.350 0.000 0.000 0.204 408 E C 1.857 178.484 176.600 0.045 0.000 1.025 408 E CA 1.968 58.409 56.400 0.069 0.000 0.835 408 E CB -0.396 29.339 29.700 0.058 0.000 0.764 408 E HN 0.616 nan 8.360 nan 0.000 0.457 409 N N -0.377 118.345 118.700 0.037 0.000 2.122 409 N HA -0.224 4.516 4.740 0.000 0.000 0.199 409 N C 1.215 176.739 175.510 0.022 0.000 1.007 409 N CA 1.899 54.962 53.050 0.022 0.000 0.892 409 N CB -0.413 38.080 38.487 0.010 0.000 1.050 409 N HN 0.402 nan 8.380 nan 0.000 0.468 410 G N 0.052 108.865 108.800 0.021 0.000 2.192 410 G HA2 -0.063 3.897 3.960 0.000 0.000 0.152 410 G HA3 -0.063 3.897 3.960 0.000 0.000 0.152 410 G C -0.514 174.395 174.900 0.015 0.000 1.057 410 G CA -0.205 44.908 45.100 0.022 0.000 0.748 410 G HN 0.377 nan 8.290 nan 0.000 0.488 411 I N 1.953 122.524 120.570 0.002 0.000 2.433 411 I HA 0.657 4.827 4.170 0.000 0.000 0.292 411 I C 0.491 176.586 176.117 -0.037 0.000 1.001 411 I CA -0.790 60.502 61.300 -0.014 0.000 1.119 411 I CB 1.747 39.731 38.000 -0.027 0.000 1.289 411 I HN 0.250 nan 8.210 nan 0.000 0.438 412 S N 6.635 122.317 115.700 -0.031 0.000 2.548 412 S HA 0.658 5.128 4.470 0.000 0.000 0.277 412 S C -0.403 174.150 174.600 -0.079 0.000 1.315 412 S CA -0.603 57.572 58.200 -0.042 0.000 1.050 412 S CB 1.433 64.629 63.200 -0.007 0.000 0.918 412 S HN 0.464 nan 8.310 nan 0.000 0.497 413 V N 1.908 121.733 119.914 -0.148 0.000 3.114 413 V HA 0.428 4.548 4.120 0.000 0.000 0.308 413 V C -0.506 175.514 176.094 -0.124 0.000 1.168 413 V CA -0.957 61.228 62.300 -0.191 0.000 1.015 413 V CB 2.183 33.756 31.823 -0.417 0.000 1.050 413 V HN 1.121 nan 8.190 nan 0.000 0.433 414 W N 2.095 123.265 121.300 -0.218 0.000 2.991 414 W HA 0.270 4.930 4.660 0.000 0.000 0.391 414 W C -2.098 174.400 176.519 -0.035 0.000 1.054 414 W CA -1.282 55.986 57.345 -0.128 0.000 1.856 414 W CB 0.495 29.882 29.460 -0.123 0.000 1.132 414 W HN 0.536 nan 8.180 nan 0.000 0.601 415 P HA -0.205 nan 4.420 nan 0.000 0.176 415 P C 0.473 177.863 177.300 0.151 0.000 0.976 415 P CA 1.525 64.751 63.100 0.210 0.000 0.869 415 P CB -0.910 30.797 31.700 0.011 0.000 1.047 416 G N 1.490 110.521 108.800 0.386 0.000 3.371 416 G HA2 0.108 4.068 3.960 0.000 0.000 0.248 416 G HA3 0.108 4.068 3.960 0.000 0.000 0.248 416 G C 1.084 176.211 174.900 0.379 0.000 1.161 416 G CA -0.245 45.046 45.100 0.319 0.000 0.796 416 G HN 0.581 nan 8.290 nan 0.000 0.539 417 Y N -0.637 119.679 120.300 0.027 0.000 2.163 417 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 417 Y C 2.523 178.438 175.900 0.025 0.000 1.136 417 Y CA -0.270 57.843 58.100 0.022 0.000 1.147 417 Y CB -0.400 38.063 38.460 0.006 0.000 0.987 417 Y HN 0.202 nan 8.280 nan 0.000 0.509 418 L N 1.454 122.750 121.223 0.123 0.000 1.970 418 L HA -0.241 4.099 4.340 0.000 0.000 0.212 418 L C 2.534 179.476 176.870 0.120 0.000 1.071 418 L CA 1.940 56.801 54.840 0.035 0.000 0.751 418 L CB -1.098 40.918 42.059 -0.071 0.000 0.889 418 L HN 0.216 nan 8.230 nan 0.000 0.432 419 E N -0.569 119.739 120.200 0.180 0.000 2.233 419 E HA -0.328 4.023 4.350 0.000 0.000 0.210 419 E C 1.870 178.572 176.600 0.170 0.000 1.046 419 E CA 2.438 58.980 56.400 0.237 0.000 0.844 419 E CB -0.483 29.410 29.700 0.322 0.000 0.741 419 E HN 0.669 nan 8.360 nan 0.000 0.465 420 T N 1.533 116.170 114.554 0.138 0.000 2.881 420 T HA -0.192 4.158 4.350 0.000 0.000 0.270 420 T C 1.932 176.671 174.700 0.065 0.000 1.068 420 T CA 2.066 64.220 62.100 0.090 0.000 1.131 420 T CB -0.397 68.516 68.868 0.075 0.000 0.871 420 T HN 0.491 nan 8.240 nan 0.000 0.479 421 M N 1.127 120.770 119.600 0.072 0.000 2.126 421 M HA -0.032 4.448 4.480 0.000 0.000 0.259 421 M C 1.444 177.770 176.300 0.044 0.000 1.073 421 M CA 1.376 56.709 55.300 0.054 0.000 1.103 421 M CB -0.759 31.875 32.600 0.057 0.000 1.284 421 M HN 0.029 nan 8.290 nan 0.000 0.420 422 Q N 2.041 121.874 119.800 0.056 0.000 2.314 422 Q HA 0.356 4.696 4.340 0.000 0.000 0.258 422 Q C 0.076 176.083 176.000 0.012 0.000 0.954 422 Q CA 0.425 56.252 55.803 0.040 0.000 0.890 422 Q CB 0.616 29.390 28.738 0.060 0.000 1.210 422 Q HN 0.764 nan 8.270 nan 0.000 0.410 423 S N 1.944 117.638 115.700 -0.011 0.000 3.702 423 S HA -0.208 4.262 4.470 0.000 0.000 0.632 423 S C -0.486 174.082 174.600 -0.052 0.000 2.310 423 S CA 0.126 58.299 58.200 -0.045 0.000 2.959 423 S CB -1.746 61.403 63.200 -0.084 0.000 0.308 423 S HN 1.390 nan 8.310 nan 0.000 1.426 424 S N -0.647 114.998 115.700 -0.091 0.000 2.533 424 S HA 0.601 5.071 4.470 0.000 0.000 0.271 424 S C 0.415 174.905 174.600 -0.183 0.000 1.143 424 S CA 0.109 58.249 58.200 -0.101 0.000 0.891 424 S CB 1.233 64.385 63.200 -0.079 0.000 1.105 424 S HN 2.106 nan 8.310 nan 0.000 0.468 425 L N 3.861 124.958 121.223 -0.210 0.000 2.107 425 L HA -0.211 4.129 4.340 0.000 0.000 0.240 425 L C 2.291 178.743 176.870 -0.697 0.000 1.115 425 L CA 3.262 57.855 54.840 -0.411 0.000 0.840 425 L CB -1.304 40.555 42.059 -0.333 0.000 0.935 425 L HN 1.037 nan 8.230 nan 0.000 0.449 426 E N -0.693 119.235 120.200 -0.454 0.000 2.068 426 E HA -0.313 4.037 4.350 0.000 0.000 0.207 426 E C 2.052 178.508 176.600 -0.240 0.000 1.032 426 E CA 2.299 58.530 56.400 -0.283 0.000 0.839 426 E CB -0.394 29.277 29.700 -0.048 0.000 0.758 426 E HN 0.765 nan 8.360 nan 0.000 0.457 427 Q N 0.051 119.721 119.800 -0.216 0.000 2.364 427 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 427 Q C 2.185 177.968 176.000 -0.363 0.000 0.977 427 Q CA 1.078 56.759 55.803 -0.204 0.000 0.885 427 Q CB -0.238 28.406 28.738 -0.156 0.000 0.941 427 Q HN 0.355 nan 8.270 nan 0.000 0.464 428 L N -0.819 120.094 121.223 -0.517 0.000 1.973 428 L HA -0.180 4.160 4.340 0.000 0.000 0.208 428 L C 2.027 178.285 176.870 -1.020 0.000 1.073 428 L CA 1.612 55.886 54.840 -0.944 0.000 0.746 428 L CB -0.945 40.719 42.059 -0.659 0.000 0.891 428 L HN 0.272 nan 8.230 nan 0.000 0.433 429 Y N 1.139 121.201 120.300 -0.396 0.000 1.967 429 Y HA -0.420 4.130 4.550 0.000 0.000 0.260 429 Y C 3.249 179.051 175.900 -0.165 0.000 1.181 429 Y CA 1.425 59.448 58.100 -0.129 0.000 1.097 429 Y CB -0.895 37.544 38.460 -0.035 0.000 0.934 429 Y HN 0.379 nan 8.280 nan 0.000 0.492 430 S N 0.374 116.087 115.700 0.022 0.000 2.378 430 S HA -0.336 4.134 4.470 0.000 0.000 0.229 430 S C 2.012 176.556 174.600 -0.093 0.000 1.052 430 S CA 1.781 59.961 58.200 -0.033 0.000 1.084 430 S CB -0.590 62.580 63.200 -0.050 0.000 0.950 430 S HN 0.345 nan 8.310 nan 0.000 0.440 431 K N 1.201 121.474 120.400 -0.211 0.000 1.987 431 K HA -0.174 4.146 4.320 0.000 0.000 0.216 431 K C 2.022 178.592 176.600 -0.050 0.000 1.051 431 K CA 2.272 58.444 56.287 -0.192 0.000 0.942 431 K CB -1.114 31.205 32.500 -0.303 0.000 0.722 431 K HN 0.734 nan 8.250 nan 0.000 0.444 432 Y N 1.367 121.623 120.300 -0.073 0.000 2.102 432 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 432 Y C 2.362 178.218 175.900 -0.073 0.000 1.178 432 Y CA 0.945 59.000 58.100 -0.074 0.000 1.146 432 Y CB -0.301 38.163 38.460 0.008 0.000 0.968 432 Y HN 0.297 nan 8.280 nan 0.000 0.504 433 D N 0.181 120.656 120.400 0.126 0.000 2.117 433 D HA -0.139 4.501 4.640 0.000 0.000 0.198 433 D C 1.602 177.891 176.300 -0.018 0.000 0.982 433 D CA 1.296 55.322 54.000 0.044 0.000 0.828 433 D CB -0.452 40.373 40.800 0.042 0.000 0.967 433 D HN 0.526 nan 8.370 nan 0.000 0.464 434 E N -0.433 119.737 120.200 -0.050 0.000 2.472 434 E HA -0.082 4.268 4.350 0.000 0.000 0.200 434 E C 1.607 178.125 176.600 -0.136 0.000 1.046 434 E CA 0.309 56.633 56.400 -0.126 0.000 0.871 434 E CB 0.106 29.725 29.700 -0.136 0.000 0.806 434 E HN 0.087 nan 8.360 nan 0.000 0.533 435 M N -1.123 118.428 119.600 -0.082 0.000 2.571 435 M HA 0.118 4.598 4.480 0.000 0.000 0.259 435 M C 1.235 177.471 176.300 -0.108 0.000 1.205 435 M CA 0.435 55.670 55.300 -0.107 0.000 1.138 435 M CB 0.402 32.946 32.600 -0.094 0.000 1.329 435 M HN 0.010 nan 8.290 nan 0.000 0.503 436 S N -0.092 115.562 115.700 -0.076 0.000 2.044 436 S HA -0.141 4.329 4.470 0.000 0.000 0.248 436 S C 0.379 174.915 174.600 -0.106 0.000 1.146 436 S CA 0.656 58.805 58.200 -0.086 0.000 1.370 436 S CB -2.317 60.821 63.200 -0.104 0.000 1.698 436 S HN 0.647 nan 8.310 nan 0.000 0.578 437 I N 2.261 122.768 120.570 -0.105 0.000 2.845 437 I HA 0.112 4.282 4.170 0.000 0.000 0.290 437 I C 1.816 177.837 176.117 -0.161 0.000 1.202 437 I CA -0.679 60.541 61.300 -0.133 0.000 1.406 437 I CB 0.099 37.998 38.000 -0.167 0.000 1.383 437 I HN 0.241 nan 8.210 nan 0.000 0.549 438 L N 6.322 127.384 121.223 -0.268 0.000 1.988 438 L HA -0.191 4.149 4.340 0.000 0.000 0.240 438 L C 1.010 177.600 176.870 -0.466 0.000 1.096 438 L CA 2.221 56.731 54.840 -0.551 0.000 0.827 438 L CB -1.124 40.317 42.059 -1.030 0.000 0.916 438 L HN 0.727 nan 8.230 nan 0.000 0.440 439 F N -1.502 118.412 119.950 -0.060 0.000 2.613 439 F HA 0.541 5.068 4.527 0.000 0.000 0.342 439 F C 0.224 176.000 175.800 -0.041 0.000 1.066 439 F CA -0.954 57.030 58.000 -0.027 0.000 1.002 439 F CB 1.316 40.308 39.000 -0.013 0.000 1.319 439 F HN 0.071 nan 8.300 nan 0.000 0.495 440 T N -1.053 113.626 114.554 0.209 0.000 2.952 440 T HA 0.618 4.968 4.350 0.000 0.000 0.305 440 T C -1.254 173.481 174.700 0.059 0.000 1.064 440 T CA -0.873 61.282 62.100 0.092 0.000 1.008 440 T CB 1.192 70.133 68.868 0.122 0.000 1.078 440 T HN 0.965 nan 8.240 nan 0.000 0.459 441 V N 1.347 121.232 119.914 -0.048 0.000 2.349 441 V HA 0.590 4.710 4.120 0.000 0.000 0.284 441 V C -0.341 175.694 176.094 -0.097 0.000 1.014 441 V CA -0.993 61.206 62.300 -0.168 0.000 0.826 441 V CB 0.876 32.366 31.823 -0.554 0.000 1.009 441 V HN 0.954 nan 8.190 nan 0.000 0.431 442 L N 5.523 126.734 121.223 -0.021 0.000 2.401 442 L HA 0.299 4.639 4.340 0.000 0.000 0.283 442 L C 0.131 176.986 176.870 -0.025 0.000 1.151 442 L CA -0.355 54.489 54.840 0.008 0.000 0.942 442 L CB 1.078 43.175 42.059 0.062 0.000 1.283 442 L HN 0.612 nan 8.230 nan 0.000 0.442 443 V N 2.945 122.829 119.914 -0.050 0.000 2.409 443 V HA 0.087 4.207 4.120 0.000 0.000 0.270 443 V C 0.865 176.943 176.094 -0.027 0.000 1.019 443 V CA 0.135 62.404 62.300 -0.052 0.000 1.066 443 V CB -0.195 31.584 31.823 -0.073 0.000 1.021 443 V HN 0.857 nan 8.190 nan 0.000 0.476 444 T N 0.448 114.992 114.554 -0.017 0.000 2.742 444 T HA 0.451 4.801 4.350 0.000 0.000 0.282 444 T C 0.980 175.675 174.700 -0.008 0.000 1.025 444 T CA 0.023 62.119 62.100 -0.007 0.000 1.020 444 T CB 1.504 70.375 68.868 0.005 0.000 1.317 444 T HN 0.425 nan 8.240 nan 0.000 0.538 445 E N 0.967 121.164 120.200 -0.004 0.000 2.301 445 E HA -0.348 4.002 4.350 0.000 0.000 0.224 445 E C 1.868 178.463 176.600 -0.009 0.000 1.092 445 E CA 3.487 59.884 56.400 -0.005 0.000 0.913 445 E CB -1.301 28.398 29.700 -0.001 0.000 0.776 445 E HN 0.883 nan 8.360 nan 0.000 0.465 446 T N -2.004 112.546 114.554 -0.007 0.000 2.833 446 T HA -0.145 4.205 4.350 0.000 0.000 0.269 446 T C 1.213 175.901 174.700 -0.020 0.000 1.054 446 T CA 1.394 63.488 62.100 -0.010 0.000 1.135 446 T CB -1.439 67.427 68.868 -0.003 0.000 0.869 446 T HN 0.434 nan 8.240 nan 0.000 0.466 447 T N 2.614 117.154 114.554 -0.024 0.000 2.748 447 T HA 0.364 4.714 4.350 0.000 0.000 0.304 447 T C 0.530 175.210 174.700 -0.033 0.000 1.041 447 T CA -0.650 61.430 62.100 -0.034 0.000 1.033 447 T CB -0.040 68.807 68.868 -0.036 0.000 0.995 447 T HN 0.753 nan 8.240 nan 0.000 0.536 448 L N -0.051 121.149 121.223 -0.039 0.000 3.009 448 L HA 0.012 4.352 4.340 0.000 0.000 0.302 448 L C 0.389 177.244 176.870 -0.025 0.000 1.060 448 L CA 0.596 55.415 54.840 -0.034 0.000 0.941 448 L CB -2.148 39.892 42.059 -0.031 0.000 1.406 448 L HN 1.110 nan 8.230 nan 0.000 0.473 449 E N 1.397 121.583 120.200 -0.023 0.000 3.941 449 E HA -0.140 4.210 4.350 0.000 0.000 0.432 449 E C 0.271 176.862 176.600 -0.015 0.000 0.478 449 E CA 0.664 57.054 56.400 -0.016 0.000 1.467 449 E CB -0.889 28.804 29.700 -0.012 0.000 2.122 449 E HN 0.922 nan 8.360 nan 0.000 0.272 450 N N 0.422 119.110 118.700 -0.021 0.000 2.547 450 N HA 0.128 4.868 4.740 0.000 0.000 0.285 450 N C 0.249 175.739 175.510 -0.034 0.000 1.600 450 N CA 0.483 53.522 53.050 -0.020 0.000 0.872 450 N CB 0.796 39.274 38.487 -0.015 0.000 1.412 450 N HN 0.166 nan 8.380 nan 0.000 0.489 451 G N 2.785 111.564 108.800 -0.035 0.000 2.919 451 G HA2 0.041 4.001 3.960 0.000 0.000 0.332 451 G HA3 0.041 4.001 3.960 0.000 0.000 0.332 451 G C 0.480 175.331 174.900 -0.083 0.000 0.213 451 G CA 1.546 46.616 45.100 -0.049 0.000 1.223 451 G HN 0.882 nan 8.290 nan 0.000 0.304 452 L N 0.933 122.091 121.223 -0.108 0.000 8.682 452 L HA 0.015 4.355 4.340 0.000 0.000 0.073 452 L C 0.067 176.866 176.870 -0.119 0.000 1.082 452 L CA -0.105 54.623 54.840 -0.188 0.000 1.035 452 L CB -1.213 40.668 42.059 -0.296 0.000 3.153 452 L HN 1.773 nan 8.230 nan 0.000 1.321 453 I N 0.127 120.623 120.570 -0.125 0.000 8.633 453 I HA -0.116 4.054 4.170 0.000 0.000 0.126 453 I C -0.528 175.618 176.117 0.049 0.000 1.860 453 I CA 0.929 62.219 61.300 -0.017 0.000 2.037 453 I CB -0.490 37.504 38.000 -0.011 0.000 3.867 453 I HN 1.136 nan 8.210 nan 0.000 0.169 454 H N 7.160 126.225 119.070 -0.008 0.000 2.587 454 H HA 0.517 5.073 4.556 0.000 0.000 0.325 454 H C -1.332 174.000 175.328 0.008 0.000 1.012 454 H CA -0.956 55.095 56.048 0.005 0.000 1.213 454 H CB 1.181 30.959 29.762 0.027 0.000 1.431 454 H HN 0.401 nan 8.280 nan 0.000 0.492 455 L N 7.970 129.134 121.223 -0.098 0.000 2.295 455 L HA 0.103 4.443 4.340 0.000 0.000 0.288 455 L C 1.758 178.619 176.870 -0.015 0.000 1.079 455 L CA -0.110 54.712 54.840 -0.031 0.000 0.830 455 L CB 0.422 42.462 42.059 -0.031 0.000 1.200 455 L HN 0.740 nan 8.230 nan 0.000 0.438 456 R N 2.190 122.729 120.500 0.065 0.000 1.675 456 R HA -0.358 3.982 4.340 0.000 0.000 0.081 456 R C 0.405 176.762 176.300 0.095 0.000 0.905 456 R CA 2.232 58.380 56.100 0.080 0.000 0.282 456 R CB -2.538 27.797 30.300 0.058 0.000 0.577 456 R HN 0.595 nan 8.270 nan 0.000 0.237 457 S N 4.307 120.060 115.700 0.089 0.000 2.715 457 S HA 0.279 4.749 4.470 0.000 0.000 0.318 457 S C 0.693 175.427 174.600 0.223 0.000 1.242 457 S CA 0.615 58.883 58.200 0.114 0.000 1.044 457 S CB 0.395 63.676 63.200 0.136 0.000 0.760 457 S HN 0.748 nan 8.310 nan 0.000 0.501 458 R N 1.090 121.705 120.500 0.192 0.000 5.088 458 R HA 0.026 4.366 4.340 0.000 0.000 0.249 458 R C -2.246 174.136 176.300 0.136 0.000 0.938 458 R CA -0.510 55.750 56.100 0.267 0.000 1.284 458 R CB 0.562 31.254 30.300 0.654 0.000 1.230 458 R HN 0.695 nan 8.270 nan 0.000 0.675 459 D N 0.709 121.156 120.400 0.079 0.000 2.411 459 D HA 0.339 4.979 4.640 0.000 0.000 0.251 459 D C 0.360 176.692 176.300 0.053 0.000 1.201 459 D CA 1.752 55.776 54.000 0.041 0.000 0.996 459 D CB 0.741 41.544 40.800 0.005 0.000 1.101 459 D HN 0.688 nan 8.370 nan 0.000 0.504 460 T N -3.948 110.622 114.554 0.026 0.000 5.255 460 T HA -0.229 4.121 4.350 0.000 0.000 0.267 460 T C 0.396 175.105 174.700 0.014 0.000 2.180 460 T CA 1.126 63.241 62.100 0.025 0.000 3.743 460 T CB -2.888 66.004 68.868 0.040 0.000 0.479 460 T HN 1.165 nan 8.240 nan 0.000 1.094 461 T N -1.125 113.426 114.554 -0.004 0.000 3.882 461 T HA -0.212 4.138 4.350 0.000 0.000 0.366 461 T C 0.089 174.789 174.700 0.000 0.000 0.760 461 T CA 1.070 63.154 62.100 -0.025 0.000 1.931 461 T CB -2.010 66.839 68.868 -0.033 0.000 1.807 461 T HN 0.885 nan 8.240 nan 0.000 0.790 462 M N 1.236 120.854 119.600 0.030 0.000 2.435 462 M HA 0.309 4.789 4.480 0.000 0.000 0.344 462 M C 1.092 177.418 176.300 0.042 0.000 1.329 462 M CA -0.176 55.147 55.300 0.039 0.000 1.320 462 M CB 0.559 33.195 32.600 0.060 0.000 1.309 462 M HN 0.357 nan 8.290 nan 0.000 0.451 463 K N 0.939 121.353 120.400 0.023 0.000 2.596 463 K HA 0.097 4.417 4.320 0.000 0.000 0.211 463 K C 0.026 176.649 176.600 0.038 0.000 1.046 463 K CA -0.163 56.142 56.287 0.030 0.000 1.202 463 K CB -0.061 32.448 32.500 0.016 0.000 0.925 463 K HN 0.555 nan 8.250 nan 0.000 0.486 464 E N 0.652 120.873 120.200 0.034 0.000 2.452 464 E HA -0.045 4.305 4.350 0.000 0.000 0.261 464 E C 0.005 176.635 176.600 0.050 0.000 0.987 464 E CA -0.038 56.379 56.400 0.028 0.000 0.926 464 E CB 0.294 29.998 29.700 0.006 0.000 0.934 464 E HN -0.134 nan 8.360 nan 0.000 0.452 465 M N 2.655 122.282 119.600 0.046 0.000 2.245 465 M HA 0.168 4.648 4.480 0.000 0.000 0.344 465 M C -0.432 175.917 176.300 0.080 0.000 1.170 465 M CA 0.215 55.553 55.300 0.063 0.000 1.135 465 M CB 0.296 32.922 32.600 0.043 0.000 1.574 465 M HN 0.646 nan 8.290 nan 0.000 0.452 466 M N 2.894 122.577 119.600 0.139 0.000 2.197 466 M HA 0.205 4.685 4.480 0.000 0.000 0.301 466 M C -0.323 176.085 176.300 0.180 0.000 0.987 466 M CA -0.853 54.525 55.300 0.130 0.000 0.921 466 M CB 0.989 33.645 32.600 0.092 0.000 1.569 466 M HN 0.558 nan 8.290 nan 0.000 0.431 467 H N 2.998 122.085 119.070 0.027 0.000 3.034 467 H HA 0.005 4.561 4.556 0.000 0.000 0.324 467 H C 0.758 176.107 175.328 0.035 0.000 1.015 467 H CA 0.697 56.764 56.048 0.032 0.000 1.429 467 H CB 0.820 30.587 29.762 0.008 0.000 1.429 467 H HN 0.736 nan 8.280 nan 0.000 0.585 468 I N 3.975 124.760 120.570 0.358 0.000 2.185 468 I HA -0.383 3.787 4.170 0.000 0.000 0.246 468 I C 2.422 178.625 176.117 0.143 0.000 1.088 468 I CA 2.091 63.569 61.300 0.298 0.000 1.347 468 I CB -0.361 37.782 38.000 0.238 0.000 1.041 468 I HN 0.777 nan 8.210 nan 0.000 0.415 469 S N 0.449 116.255 115.700 0.176 0.000 2.361 469 S HA -0.263 4.207 4.470 0.000 0.000 0.214 469 S C 1.939 176.492 174.600 -0.079 0.000 1.034 469 S CA 1.286 59.477 58.200 -0.015 0.000 1.025 469 S CB -0.918 62.233 63.200 -0.082 0.000 0.996 469 S HN 0.392 nan 8.310 nan 0.000 0.422 470 K N 1.898 122.226 120.400 -0.120 0.000 2.044 470 K HA -0.231 4.089 4.320 0.000 0.000 0.224 470 K C 2.092 178.702 176.600 0.017 0.000 1.056 470 K CA 2.022 58.271 56.287 -0.064 0.000 0.962 470 K CB -1.268 31.188 32.500 -0.072 0.000 0.730 470 K HN 0.353 nan 8.250 nan 0.000 0.453 471 L N 1.302 122.542 121.223 0.029 0.000 1.990 471 L HA -0.212 4.128 4.340 0.000 0.000 0.213 471 L C 2.213 178.952 176.870 -0.219 0.000 1.072 471 L CA 1.656 56.622 54.840 0.210 0.000 0.755 471 L CB -0.910 41.103 42.059 -0.076 0.000 0.889 471 L HN -0.013 nan 8.230 nan 0.000 0.432 472 K N 0.431 120.663 120.400 -0.281 0.000 2.034 472 K HA -0.201 4.119 4.320 0.000 0.000 0.214 472 K C 1.628 178.099 176.600 -0.215 0.000 1.051 472 K CA 1.843 57.976 56.287 -0.257 0.000 0.931 472 K CB -0.939 31.498 32.500 -0.105 0.000 0.715 472 K HN 0.377 nan 8.250 nan 0.000 0.446 473 D N -0.307 120.031 120.400 -0.104 0.000 2.336 473 D HA -0.032 4.608 4.640 0.000 0.000 0.229 473 D C 1.235 177.544 176.300 0.016 0.000 1.061 473 D CA 0.097 54.069 54.000 -0.048 0.000 0.875 473 D CB -0.159 40.629 40.800 -0.020 0.000 0.904 473 D HN 0.228 nan 8.370 nan 0.000 0.525 474 F N -0.136 119.770 119.950 -0.075 0.000 2.505 474 F HA 0.166 4.693 4.527 0.000 0.000 0.289 474 F C 1.358 177.176 175.800 0.030 0.000 1.101 474 F CA 0.275 58.253 58.000 -0.037 0.000 1.446 474 F CB -0.681 38.264 39.000 -0.090 0.000 1.123 474 F HN -0.110 nan 8.300 nan 0.000 0.564 475 L N 1.511 122.220 121.223 -0.857 0.000 2.056 475 L HA -0.116 4.224 4.340 0.000 0.000 0.207 475 L C 2.856 179.658 176.870 -0.112 0.000 1.078 475 L CA 1.319 55.731 54.840 -0.713 0.000 0.749 475 L CB -1.344 40.271 42.059 -0.740 0.000 0.901 475 L HN 0.339 nan 8.230 nan 0.000 0.433 476 I N 0.990 121.505 120.570 -0.091 0.000 2.248 476 I HA -0.298 3.872 4.170 0.000 0.000 0.248 476 I C 2.206 178.364 176.117 0.069 0.000 1.107 476 I CA 1.956 63.257 61.300 0.002 0.000 1.373 476 I CB -0.512 37.487 38.000 -0.002 0.000 1.055 476 I HN 0.374 nan 8.210 nan 0.000 0.418 477 K N 0.290 120.756 120.400 0.111 0.000 1.973 477 K HA -0.217 4.103 4.320 0.000 0.000 0.212 477 K C 2.155 178.869 176.600 0.191 0.000 1.047 477 K CA 1.796 58.171 56.287 0.147 0.000 0.937 477 K CB -0.969 31.646 32.500 0.193 0.000 0.721 477 K HN 0.246 nan 8.250 nan 0.000 0.440 478 Y N 1.832 122.217 120.300 0.142 0.000 2.012 478 Y HA -0.423 4.127 4.550 0.000 0.000 0.243 478 Y C 2.165 178.116 175.900 0.085 0.000 1.237 478 Y CA 2.289 60.490 58.100 0.168 0.000 1.057 478 Y CB -0.518 38.052 38.460 0.183 0.000 0.866 478 Y HN 0.005 nan 8.280 nan 0.000 0.511 479 I N -0.207 120.505 120.570 0.237 0.000 2.074 479 I HA -0.481 3.689 4.170 0.000 0.000 0.238 479 I C 2.627 178.786 176.117 0.070 0.000 1.037 479 I CA 1.942 63.314 61.300 0.119 0.000 1.301 479 I CB -1.211 36.849 38.000 0.100 0.000 1.016 479 I HN 0.407 nan 8.210 nan 0.000 0.400 480 S N 1.446 117.190 115.700 0.074 0.000 2.389 480 S HA -0.328 4.142 4.470 0.000 0.000 0.229 480 S C 2.180 176.803 174.600 0.037 0.000 1.048 480 S CA 2.325 60.560 58.200 0.058 0.000 1.117 480 S CB -1.434 61.799 63.200 0.056 0.000 1.020 480 S HN 0.657 nan 8.310 nan 0.000 0.430 481 S N 3.518 119.227 115.700 0.015 0.000 2.348 481 S HA -0.020 4.450 4.470 0.000 0.000 0.221 481 S C 2.187 176.770 174.600 -0.028 0.000 1.033 481 S CA 1.364 59.555 58.200 -0.014 0.000 1.010 481 S CB -1.396 61.782 63.200 -0.038 0.000 0.891 481 S HN 1.002 nan 8.310 nan 0.000 0.442 482 A N 3.443 126.223 122.820 -0.068 0.000 1.859 482 A HA -0.240 4.080 4.320 0.000 0.000 0.218 482 A C 2.149 179.818 177.584 0.142 0.000 1.209 482 A CA 2.742 54.752 52.037 -0.045 0.000 0.639 482 A CB -1.253 17.636 19.000 -0.185 0.000 0.835 482 A HN 0.676 nan 8.150 nan 0.000 0.450 483 K N 0.469 120.949 120.400 0.133 0.000 2.015 483 K HA -0.260 4.060 4.320 0.000 0.000 0.220 483 K C 1.564 178.184 176.600 0.034 0.000 1.055 483 K CA 2.463 58.858 56.287 0.179 0.000 0.951 483 K CB -0.845 31.743 32.500 0.148 0.000 0.725 483 K HN 0.501 nan 8.250 nan 0.000 0.449 484 N N 0.823 119.538 118.700 0.026 0.000 2.051 484 N HA -0.224 4.516 4.740 0.000 0.000 0.199 484 N C 1.028 176.504 175.510 -0.056 0.000 1.045 484 N CA 1.739 54.787 53.050 -0.003 0.000 0.884 484 N CB -1.317 37.174 38.487 0.007 0.000 1.082 484 N HN 0.505 nan 8.380 nan 0.000 0.495 485 V N 0.000 119.873 119.914 -0.068 0.000 2.409 485 V HA 0.000 4.120 4.120 0.000 0.000 0.244 485 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 485 V CB 0.000 31.700 31.823 -0.205 0.000 1.184 485 V HN 0.000 nan 8.190 nan 0.000 0.556