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 3nix_1_G DATA FIRST_RESID 3 DATA SEQUENCE REKVDVLVIG AGPAGTVAAS LVNKSGFKVK IVEKQKFPRF VIGESLLPRC DATA SEQUENCE XEHLDEAGFL DAVKAQGFQQ KFGAKFVRGK EIADFNFSDQ FSNGWNWTWQ DATA SEQUENCE VPRGNFDKTL ADEAARQGVD VEYEVGVTDI KFFGTDSVTT IEDINGNKRE DATA SEQUENCE IEARFIIDAS GYGRVIPRXF GLDKPSGFES RRTLFTHIKD VKRPVXXXXX DATA SEQUENCE GNRITAVVHK PKVWIWVIPF SNGNTSVGFV GEPSYFDEYT GTPEERXRAX DATA SEQUENCE IANEGHIAER FKSEEFLFEP RTIEGYAISA SKLYGDGFVL TGNATEFLDP DATA SEQUENCE IFSSGATFAX ESGSKGGKLA VQFLKGEEVN WEKDFVEHXX QGIDTFRSFV DATA SEQUENCE TGWYDGTLHA VFFAKNPDPD HKRXICSVLA GYVWDKNNPF VKKHNTILKT DATA SEQUENCE LAKVIQXGEE A 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.007 0.000 0.893 3 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 3 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 4 E N 2.527 122.723 120.200 -0.008 0.000 2.283 4 E HA 0.548 4.898 4.350 0.000 0.000 0.271 4 E C -0.922 175.680 176.600 0.002 0.000 1.031 4 E CA -0.971 55.427 56.400 -0.003 0.000 0.868 4 E CB 1.455 31.151 29.700 -0.007 0.000 1.094 4 E HN 0.547 nan 8.360 nan 0.000 0.401 5 K N 1.127 121.534 120.400 0.011 0.000 2.376 5 K HA 0.557 4.877 4.320 0.000 0.000 0.257 5 K C -0.555 176.064 176.600 0.032 0.000 0.939 5 K CA -0.452 55.849 56.287 0.022 0.000 0.809 5 K CB 1.541 34.056 32.500 0.026 0.000 1.121 5 K HN 0.675 nan 8.250 nan 0.000 0.425 6 V N -1.751 118.188 119.914 0.042 0.000 3.102 6 V HA 0.577 4.697 4.120 0.000 0.000 0.312 6 V C -0.105 176.040 176.094 0.084 0.000 1.135 6 V CA -0.702 61.633 62.300 0.058 0.000 1.022 6 V CB 2.295 34.146 31.823 0.046 0.000 1.056 6 V HN 0.741 nan 8.190 nan 0.000 0.436 7 D N 0.834 121.300 120.400 0.110 0.000 2.110 7 D HA 0.090 4.730 4.640 0.000 0.000 0.202 7 D C 0.510 176.888 176.300 0.130 0.000 0.975 7 D CA 1.625 55.697 54.000 0.121 0.000 0.839 7 D CB 0.432 41.328 40.800 0.159 0.000 0.996 7 D HN 0.407 nan 8.370 nan 0.000 0.464 8 V N 1.835 121.825 119.914 0.127 0.000 2.448 8 V HA 0.243 4.363 4.120 0.000 0.000 0.295 8 V C -0.502 175.654 176.094 0.103 0.000 1.025 8 V CA -0.830 61.565 62.300 0.158 0.000 0.859 8 V CB 2.266 34.183 31.823 0.158 0.000 0.988 8 V HN -0.006 nan 8.190 nan 0.000 0.431 9 L N 6.767 128.038 121.223 0.079 0.000 2.272 9 L HA 0.614 4.954 4.340 0.000 0.000 0.289 9 L C -0.417 176.465 176.870 0.019 0.000 1.032 9 L CA 0.128 54.982 54.840 0.023 0.000 0.810 9 L CB 1.570 43.617 42.059 -0.019 0.000 1.205 9 L HN 0.435 nan 8.230 nan 0.000 0.422 10 V N 7.302 127.223 119.914 0.012 0.000 2.328 10 V HA 0.364 4.484 4.120 0.000 0.000 0.278 10 V C 0.242 176.327 176.094 -0.014 0.000 1.021 10 V CA -0.369 61.940 62.300 0.014 0.000 0.838 10 V CB 1.165 33.006 31.823 0.031 0.000 0.999 10 V HN 0.577 nan 8.190 nan 0.000 0.447 11 I N 5.172 125.733 120.570 -0.015 0.000 2.269 11 I HA 0.665 4.835 4.170 0.000 0.000 0.293 11 I C 0.812 176.932 176.117 0.005 0.000 1.106 11 I CA 0.153 61.441 61.300 -0.019 0.000 1.248 11 I CB 0.589 38.571 38.000 -0.030 0.000 1.444 11 I HN 0.802 nan 8.210 nan 0.000 0.497 12 G N 4.150 112.954 108.800 0.007 0.000 2.957 12 G HA2 0.217 4.177 3.960 0.000 0.000 0.636 12 G HA3 0.217 4.177 3.960 0.000 0.000 0.636 12 G C -0.360 174.568 174.900 0.046 0.000 1.401 12 G CA -0.308 44.821 45.100 0.048 0.000 0.941 12 G HN 0.702 nan 8.290 nan 0.000 0.610 13 A N 1.159 124.032 122.820 0.090 0.000 2.535 13 A HA 0.757 5.077 4.320 0.000 0.000 0.273 13 A C 1.467 179.212 177.584 0.268 0.000 1.267 13 A CA 1.222 53.300 52.037 0.069 0.000 0.940 13 A CB -0.067 18.808 19.000 -0.208 0.000 1.101 13 A HN 2.030 nan 8.150 nan 0.000 0.521 14 G N -0.019 108.930 108.800 0.248 0.000 2.553 14 G HA2 0.385 4.345 3.960 0.000 0.000 0.278 14 G HA3 0.385 4.345 3.960 0.000 0.000 0.278 14 G C -1.341 173.669 174.900 0.183 0.000 1.349 14 G CA -0.880 44.355 45.100 0.225 0.000 1.037 14 G HN 0.067 nan 8.290 nan 0.000 0.508 15 P HA -0.088 nan 4.420 nan 0.000 0.218 15 P C 1.768 179.168 177.300 0.166 0.000 1.146 15 P CA 1.909 65.129 63.100 0.200 0.000 0.813 15 P CB 0.149 31.984 31.700 0.225 0.000 0.778 16 A N -0.585 122.314 122.820 0.132 0.000 1.970 16 A HA 0.075 4.395 4.320 0.000 0.000 0.216 16 A C 2.383 180.033 177.584 0.111 0.000 1.170 16 A CA 1.705 53.809 52.037 0.112 0.000 0.645 16 A CB -1.529 17.533 19.000 0.102 0.000 0.816 16 A HN 0.283 nan 8.150 nan 0.000 0.447 17 G N -0.483 108.384 108.800 0.112 0.000 2.411 17 G HA2 -0.056 3.904 3.960 0.000 0.000 0.213 17 G HA3 -0.056 3.904 3.960 0.000 0.000 0.213 17 G C 1.708 176.673 174.900 0.110 0.000 1.166 17 G CA 1.682 46.838 45.100 0.093 0.000 0.802 17 G HN 0.585 nan 8.290 nan 0.000 0.533 18 T N -0.246 114.397 114.554 0.148 0.000 2.821 18 T HA -0.057 4.293 4.350 0.000 0.000 0.267 18 T C 2.304 177.208 174.700 0.341 0.000 1.046 18 T CA 1.266 63.498 62.100 0.221 0.000 1.139 18 T CB -0.355 68.630 68.868 0.196 0.000 0.871 18 T HN -0.004 nan 8.240 nan 0.000 0.454 19 V N 2.183 122.251 119.914 0.256 0.000 2.307 19 V HA -0.024 4.096 4.120 0.000 0.000 0.245 19 V C 3.247 179.362 176.094 0.035 0.000 1.045 19 V CA 1.478 63.825 62.300 0.078 0.000 1.024 19 V CB -1.475 30.370 31.823 0.038 0.000 0.651 19 V HN 0.657 nan 8.190 nan 0.000 0.449 20 A N 0.374 123.236 122.820 0.069 0.000 1.851 20 A HA -0.201 4.119 4.320 0.000 0.000 0.216 20 A C 2.476 180.102 177.584 0.070 0.000 1.195 20 A CA 2.581 54.657 52.037 0.065 0.000 0.622 20 A CB -1.142 17.910 19.000 0.087 0.000 0.831 20 A HN 0.581 nan 8.150 nan 0.000 0.444 21 A N -0.889 121.985 122.820 0.089 0.000 1.873 21 A HA -0.206 4.114 4.320 0.000 0.000 0.218 21 A C 2.488 180.126 177.584 0.092 0.000 1.193 21 A CA 2.646 54.736 52.037 0.088 0.000 0.629 21 A CB -1.349 17.698 19.000 0.079 0.000 0.826 21 A HN 0.659 nan 8.150 nan 0.000 0.447 22 S N -0.533 115.238 115.700 0.117 0.000 2.378 22 S HA -0.216 4.254 4.470 0.000 0.000 0.229 22 S C 1.930 176.546 174.600 0.026 0.000 1.052 22 S CA 1.926 60.178 58.200 0.087 0.000 1.084 22 S CB -0.547 62.652 63.200 -0.001 0.000 0.950 22 S HN 0.476 nan 8.310 nan 0.000 0.440 23 L N 0.699 121.922 121.223 0.001 0.000 2.093 23 L HA -0.060 4.280 4.340 0.000 0.000 0.208 23 L C 2.461 179.357 176.870 0.044 0.000 1.085 23 L CA 1.001 55.843 54.840 0.003 0.000 0.755 23 L CB -0.529 41.525 42.059 -0.008 0.000 0.904 23 L HN 0.258 nan 8.230 nan 0.000 0.435 24 V N 0.054 120.006 119.914 0.064 0.000 2.427 24 V HA -0.287 3.833 4.120 0.000 0.000 0.248 24 V C 2.273 178.450 176.094 0.138 0.000 1.051 24 V CA 2.011 64.371 62.300 0.101 0.000 1.048 24 V CB -0.749 31.129 31.823 0.092 0.000 0.666 24 V HN 0.581 nan 8.190 nan 0.000 0.456 25 N N 0.509 119.271 118.700 0.102 0.000 2.188 25 N HA -0.236 4.504 4.740 0.000 0.000 0.184 25 N C 2.039 177.589 175.510 0.066 0.000 1.018 25 N CA 1.438 54.542 53.050 0.090 0.000 0.858 25 N CB -0.068 38.464 38.487 0.075 0.000 0.989 25 N HN 0.462 nan 8.380 nan 0.000 0.426 26 K N 0.394 120.827 120.400 0.055 0.000 2.160 26 K HA -0.035 4.285 4.320 0.000 0.000 0.206 26 K C 1.262 177.880 176.600 0.030 0.000 1.047 26 K CA 1.235 57.542 56.287 0.034 0.000 0.930 26 K CB 0.029 32.541 32.500 0.020 0.000 0.720 26 K HN 0.065 nan 8.250 nan 0.000 0.450 27 S N -0.756 114.984 115.700 0.066 0.000 2.631 27 S HA 0.124 4.594 4.470 0.000 0.000 0.217 27 S C 0.885 175.464 174.600 -0.036 0.000 0.958 27 S CA 0.519 58.760 58.200 0.069 0.000 0.920 27 S CB 0.651 63.966 63.200 0.192 0.000 0.776 27 S HN 0.656 nan 8.310 nan 0.000 0.517 28 G N 0.886 109.663 108.800 -0.038 0.000 2.179 28 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 28 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 28 G C 0.078 174.870 174.900 -0.180 0.000 0.977 28 G CA -0.217 44.802 45.100 -0.135 0.000 0.641 28 G HN 0.480 nan 8.290 nan 0.000 0.533 29 F N 0.634 120.585 119.950 0.002 0.000 2.378 29 F HA 0.517 5.044 4.527 0.000 0.000 0.319 29 F C 1.082 176.892 175.800 0.017 0.000 1.155 29 F CA -0.145 57.859 58.000 0.008 0.000 1.157 29 F CB 0.809 39.814 39.000 0.009 0.000 1.252 29 F HN -0.071 nan 8.300 nan 0.000 0.550 30 K N 1.938 122.487 120.400 0.248 0.000 2.316 30 K HA 0.443 4.763 4.320 0.000 0.000 0.289 30 K C -1.402 175.272 176.600 0.123 0.000 1.070 30 K CA -0.278 56.092 56.287 0.138 0.000 0.928 30 K CB 0.834 33.396 32.500 0.103 0.000 1.039 30 K HN 0.488 nan 8.250 nan 0.000 0.480 31 V N 4.943 124.912 119.914 0.091 0.000 2.588 31 V HA 0.455 4.575 4.120 0.000 0.000 0.304 31 V C -1.399 174.716 176.094 0.035 0.000 1.042 31 V CA -0.726 61.618 62.300 0.072 0.000 0.877 31 V CB 1.669 33.542 31.823 0.084 0.000 0.996 31 V HN 0.840 nan 8.190 nan 0.000 0.425 32 K N 6.461 126.872 120.400 0.018 0.000 2.324 32 K HA 0.645 4.965 4.320 0.000 0.000 0.253 32 K C -1.529 175.046 176.600 -0.041 0.000 0.932 32 K CA -0.754 55.522 56.287 -0.019 0.000 0.799 32 K CB 1.846 34.333 32.500 -0.022 0.000 1.154 32 K HN 0.750 nan 8.250 nan 0.000 0.425 33 I N 5.080 125.596 120.570 -0.090 0.000 2.362 33 I HA 0.200 4.370 4.170 0.000 0.000 0.289 33 I C -0.248 175.756 176.117 -0.188 0.000 0.994 33 I CA -1.242 59.983 61.300 -0.124 0.000 1.158 33 I CB 1.782 39.693 38.000 -0.149 0.000 1.315 33 I HN 0.345 nan 8.210 nan 0.000 0.451 34 V N 2.825 122.656 119.914 -0.138 0.000 2.370 34 V HA 0.639 4.759 4.120 0.000 0.000 0.279 34 V C -0.452 175.566 176.094 -0.127 0.000 1.029 34 V CA -0.424 61.793 62.300 -0.139 0.000 0.870 34 V CB 1.318 33.092 31.823 -0.082 0.000 0.984 34 V HN 0.810 nan 8.190 nan 0.000 0.451 35 E N 3.664 123.767 120.200 -0.161 0.000 2.224 35 E HA 0.395 4.745 4.350 0.000 0.000 0.265 35 E C 0.305 176.932 176.600 0.044 0.000 0.878 35 E CA -0.606 55.754 56.400 -0.066 0.000 0.759 35 E CB 2.273 31.858 29.700 -0.191 0.000 1.164 35 E HN 0.672 nan 8.360 nan 0.000 0.414 36 K N 2.544 123.000 120.400 0.093 0.000 2.103 36 K HA 0.022 4.342 4.320 0.000 0.000 0.204 36 K C 0.389 177.074 176.600 0.141 0.000 1.052 36 K CA 0.974 57.318 56.287 0.095 0.000 0.945 36 K CB 0.271 32.818 32.500 0.077 0.000 0.722 36 K HN 0.624 nan 8.250 nan 0.000 0.443 37 Q N 0.197 120.127 119.800 0.217 0.000 2.222 37 Q HA 0.176 4.516 4.340 0.000 0.000 0.211 37 Q C -0.786 175.409 176.000 0.325 0.000 1.013 37 Q CA -0.388 55.554 55.803 0.232 0.000 0.993 37 Q CB 1.157 30.019 28.738 0.206 0.000 1.151 37 Q HN -0.080 nan 8.270 nan 0.000 0.544 38 K N 0.439 120.982 120.400 0.238 0.000 2.164 38 K HA 0.384 4.704 4.320 0.000 0.000 0.258 38 K C -1.419 175.320 176.600 0.232 0.000 0.951 38 K CA -0.429 55.970 56.287 0.186 0.000 0.844 38 K CB 0.726 33.263 32.500 0.061 0.000 1.099 38 K HN 0.245 nan 8.250 nan 0.000 0.435 39 F N 3.666 123.426 119.950 -0.317 0.000 2.422 39 F HA 0.384 4.911 4.527 0.000 0.000 0.333 39 F C -1.519 174.151 175.800 -0.216 0.000 1.095 39 F CA -2.448 55.390 58.000 -0.269 0.000 1.038 39 F CB 0.763 39.521 39.000 -0.403 0.000 1.156 39 F HN 0.465 nan 8.300 nan 0.000 0.483 40 P HA 0.290 nan 4.420 nan 0.000 0.274 40 P C -1.130 176.014 177.300 -0.260 0.000 1.237 40 P CA -0.550 62.435 63.100 -0.193 0.000 0.793 40 P CB 1.299 32.931 31.700 -0.114 0.000 0.977 41 R N 1.465 121.694 120.500 -0.452 0.000 2.673 41 R HA 0.453 4.793 4.340 0.000 0.000 0.281 41 R C -1.562 174.595 176.300 -0.238 0.000 0.991 41 R CA -0.809 55.110 56.100 -0.302 0.000 0.896 41 R CB 0.988 31.073 30.300 -0.357 0.000 1.201 41 R HN 0.303 nan 8.270 nan 0.000 0.457 42 F N 3.470 123.274 119.950 -0.243 0.000 2.399 42 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 42 F C -0.766 174.911 175.800 -0.204 0.000 1.106 42 F CA 0.351 58.214 58.000 -0.229 0.000 1.196 42 F CB 1.300 40.138 39.000 -0.270 0.000 1.163 42 F HN 0.286 nan 8.300 nan 0.000 0.547 43 V N 7.058 126.459 119.914 -0.854 0.000 3.178 43 V HA 0.426 4.546 4.120 0.000 0.000 0.302 43 V C -1.120 174.455 176.094 -0.865 0.000 1.262 43 V CA -0.859 61.096 62.300 -0.576 0.000 1.030 43 V CB 2.212 33.844 31.823 -0.319 0.000 1.074 43 V HN 0.758 nan 8.190 nan 0.000 0.438 44 I N 2.794 123.059 120.570 -0.508 0.000 2.934 44 I HA 0.843 5.013 4.170 0.000 0.000 0.315 44 I C 0.627 176.500 176.117 -0.406 0.000 0.997 44 I CA 1.192 62.209 61.300 -0.473 0.000 1.184 44 I CB 1.809 39.539 38.000 -0.450 0.000 1.400 44 I HN 1.163 nan 8.210 nan 0.000 0.549 45 G N 4.177 112.714 108.800 -0.438 0.000 3.035 45 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 45 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 45 G C -0.096 174.598 174.900 -0.343 0.000 1.063 45 G CA -0.022 44.853 45.100 -0.376 0.000 1.109 45 G HN 0.697 nan 8.290 nan 0.000 0.563 46 E N -0.359 119.632 120.200 -0.349 0.000 2.490 46 E HA 0.207 4.557 4.350 0.000 0.000 0.209 46 E C 0.958 177.451 176.600 -0.179 0.000 0.971 46 E CA 0.282 56.547 56.400 -0.225 0.000 0.988 46 E CB 0.969 30.671 29.700 0.003 0.000 1.029 46 E HN 0.307 nan 8.360 nan 0.000 0.496 47 S N 1.078 116.644 115.700 -0.223 0.000 2.433 47 S HA 0.365 4.835 4.470 0.000 0.000 0.310 47 S C -0.537 173.968 174.600 -0.160 0.000 1.097 47 S CA -0.665 57.445 58.200 -0.150 0.000 1.103 47 S CB 0.365 63.486 63.200 -0.131 0.000 0.992 47 S HN -0.028 nan 8.310 nan 0.000 0.469 48 L N 4.198 125.338 121.223 -0.138 0.000 2.472 48 L HA 0.653 4.993 4.340 0.000 0.000 0.256 48 L C -0.285 176.525 176.870 -0.101 0.000 1.111 48 L CA -0.305 54.441 54.840 -0.157 0.000 0.800 48 L CB 0.684 42.632 42.059 -0.184 0.000 1.286 48 L HN 0.598 nan 8.230 nan 0.000 0.479 49 L N 0.696 121.829 121.223 -0.150 0.000 2.386 49 L HA 0.390 4.730 4.340 0.000 0.000 0.271 49 L C -1.751 174.961 176.870 -0.264 0.000 0.993 49 L CA -1.599 53.127 54.840 -0.190 0.000 0.819 49 L CB 1.645 43.587 42.059 -0.195 0.000 1.294 49 L HN 0.333 nan 8.230 nan 0.000 0.414 50 P HA -0.248 nan 4.420 nan 0.000 0.219 50 P C 1.417 178.614 177.300 -0.171 0.000 1.151 50 P CA 1.218 64.161 63.100 -0.262 0.000 0.850 50 P CB 0.133 31.676 31.700 -0.261 0.000 0.784 51 R N 0.458 120.791 120.500 -0.278 0.000 2.096 51 R HA -0.109 4.231 4.340 0.000 0.000 0.235 51 R C 1.017 177.152 176.300 -0.274 0.000 1.127 51 R CA 1.175 57.010 56.100 -0.442 0.000 0.968 51 R CB -1.665 28.342 30.300 -0.488 0.000 0.861 51 R HN 0.367 nan 8.270 nan 0.000 0.440 55 H N 0.748 119.766 119.070 -0.087 0.000 2.448 55 H HA 0.111 4.667 4.556 0.000 0.000 0.292 55 H C 2.134 177.376 175.328 -0.144 0.000 1.035 55 H CA 0.600 56.589 56.048 -0.099 0.000 1.349 55 H CB 0.436 30.153 29.762 -0.075 0.000 1.425 55 H HN 0.005 nan 8.280 nan 0.000 0.539 56 L N 1.570 122.782 121.223 -0.018 0.000 1.994 56 L HA -0.160 4.180 4.340 0.000 0.000 0.208 56 L C 2.369 179.216 176.870 -0.038 0.000 1.071 56 L CA 1.641 56.487 54.840 0.011 0.000 0.745 56 L CB -0.830 41.272 42.059 0.072 0.000 0.892 56 L HN 0.194 nan 8.230 nan 0.000 0.431 57 D N -0.368 120.005 120.400 -0.044 0.000 2.103 57 D HA -0.285 4.355 4.640 0.000 0.000 0.190 57 D C 2.092 178.392 176.300 0.001 0.000 0.997 57 D CA 1.669 55.695 54.000 0.043 0.000 0.833 57 D CB 0.108 40.993 40.800 0.142 0.000 0.961 57 D HN 0.485 nan 8.370 nan 0.000 0.447 58 E N -0.538 119.638 120.200 -0.040 0.000 2.204 58 E HA -0.089 4.261 4.350 0.000 0.000 0.195 58 E C 1.498 178.013 176.600 -0.143 0.000 0.990 58 E CA 1.008 57.375 56.400 -0.055 0.000 0.821 58 E CB -0.098 29.583 29.700 -0.032 0.000 0.750 58 E HN 0.262 nan 8.360 nan 0.000 0.477 59 A N 0.003 122.632 122.820 -0.318 0.000 2.275 59 A HA 0.315 4.635 4.320 0.000 0.000 0.212 59 A C 1.477 178.769 177.584 -0.486 0.000 1.201 59 A CA 0.580 52.230 52.037 -0.645 0.000 0.843 59 A CB -0.306 17.815 19.000 -1.465 0.000 0.873 59 A HN 0.385 nan 8.150 nan 0.000 0.492 60 G N -1.297 107.417 108.800 -0.143 0.000 2.295 60 G HA2 -0.249 3.711 3.960 0.000 0.000 0.287 60 G HA3 -0.249 3.711 3.960 0.000 0.000 0.287 60 G C 0.180 175.298 174.900 0.364 0.000 1.055 60 G CA 0.497 45.656 45.100 0.098 0.000 0.922 60 G HN 0.338 nan 8.290 nan 0.000 0.503 61 F N -0.909 119.059 119.950 0.030 0.000 2.717 61 F HA 0.361 4.888 4.527 0.000 0.000 0.297 61 F C 2.464 178.270 175.800 0.011 0.000 1.113 61 F CA -0.400 57.596 58.000 -0.006 0.000 1.319 61 F CB -0.572 38.407 39.000 -0.035 0.000 1.097 61 F HN 0.264 nan 8.300 nan 0.000 0.595 62 L N -0.034 121.345 121.223 0.260 0.000 1.970 62 L HA -0.265 4.075 4.340 0.000 0.000 0.212 62 L C 2.180 179.188 176.870 0.230 0.000 1.071 62 L CA 1.623 56.618 54.840 0.259 0.000 0.751 62 L CB -0.571 41.642 42.059 0.258 0.000 0.889 62 L HN -0.012 nan 8.230 nan 0.000 0.432 63 D N 0.086 120.604 120.400 0.197 0.000 2.157 63 D HA -0.256 4.384 4.640 0.000 0.000 0.191 63 D C 2.082 178.429 176.300 0.080 0.000 1.004 63 D CA 1.877 55.968 54.000 0.150 0.000 0.854 63 D CB -0.124 40.749 40.800 0.121 0.000 0.936 63 D HN 0.408 nan 8.370 nan 0.000 0.446 64 A N 0.146 122.988 122.820 0.037 0.000 1.968 64 A HA -0.048 4.272 4.320 0.000 0.000 0.217 64 A C 2.488 179.993 177.584 -0.131 0.000 1.169 64 A CA 0.800 52.805 52.037 -0.054 0.000 0.638 64 A CB -0.344 18.600 19.000 -0.094 0.000 0.812 64 A HN 0.161 nan 8.150 nan 0.000 0.446 65 V N 0.292 120.117 119.914 -0.148 0.000 2.453 65 V HA -0.227 3.893 4.120 0.000 0.000 0.247 65 V C 2.317 178.159 176.094 -0.421 0.000 1.048 65 V CA 2.093 64.204 62.300 -0.315 0.000 1.049 65 V CB -0.626 30.928 31.823 -0.448 0.000 0.672 65 V HN 0.522 nan 8.190 nan 0.000 0.457 66 K N 0.601 120.905 120.400 -0.159 0.000 2.097 66 K HA -0.132 4.188 4.320 0.000 0.000 0.206 66 K C 2.280 178.859 176.600 -0.034 0.000 1.049 66 K CA 1.446 57.770 56.287 0.062 0.000 0.933 66 K CB -0.387 32.293 32.500 0.300 0.000 0.717 66 K HN 0.481 nan 8.250 nan 0.000 0.442 67 A N 1.452 124.220 122.820 -0.087 0.000 1.972 67 A HA -0.167 4.153 4.320 0.000 0.000 0.219 67 A C 1.937 179.401 177.584 -0.199 0.000 1.169 67 A CA 1.160 53.138 52.037 -0.099 0.000 0.635 67 A CB -0.210 18.741 19.000 -0.082 0.000 0.810 67 A HN 0.220 nan 8.150 nan 0.000 0.446 68 Q N -0.942 118.630 119.800 -0.379 0.000 2.436 68 Q HA 0.036 4.376 4.340 0.000 0.000 0.209 68 Q C 1.137 176.767 176.000 -0.617 0.000 0.965 68 Q CA 0.732 56.166 55.803 -0.616 0.000 0.910 68 Q CB -0.561 27.495 28.738 -1.137 0.000 0.980 68 Q HN 0.947 nan 8.270 nan 0.000 0.491 69 G N 1.913 110.475 108.800 -0.396 0.000 2.350 69 G HA2 -0.258 3.702 3.960 0.000 0.000 0.298 69 G HA3 -0.258 3.702 3.960 0.000 0.000 0.298 69 G C -0.419 174.412 174.900 -0.115 0.000 1.037 69 G CA -0.123 44.886 45.100 -0.152 0.000 1.074 69 G HN 0.152 nan 8.290 nan 0.000 0.511 70 F N -0.534 119.423 119.950 0.013 0.000 2.459 70 F HA 0.427 4.954 4.527 0.000 0.000 0.346 70 F C 1.067 177.065 175.800 0.331 0.000 1.128 70 F CA -0.636 57.424 58.000 0.100 0.000 1.268 70 F CB 0.701 39.671 39.000 -0.050 0.000 1.161 70 F HN 0.358 nan 8.300 nan 0.000 0.583 71 Q N 2.340 122.445 119.800 0.508 0.000 2.283 71 Q HA -0.030 4.310 4.340 0.000 0.000 0.301 71 Q C -0.753 175.502 176.000 0.424 0.000 1.063 71 Q CA 0.543 56.568 55.803 0.369 0.000 0.952 71 Q CB 0.316 29.231 28.738 0.295 0.000 1.166 71 Q HN 0.596 nan 8.270 nan 0.000 0.381 72 Q N 2.655 122.595 119.800 0.233 0.000 2.259 72 Q HA 0.281 4.621 4.340 0.000 0.000 0.246 72 Q C -0.818 175.081 176.000 -0.168 0.000 0.920 72 Q CA -0.367 55.494 55.803 0.097 0.000 0.895 72 Q CB 1.299 29.980 28.738 -0.095 0.000 1.220 72 Q HN 0.449 nan 8.270 nan 0.000 0.439 73 K N 1.896 122.264 120.400 -0.052 0.000 2.323 73 K HA 0.302 4.622 4.320 0.000 0.000 0.259 73 K C -0.906 175.846 176.600 0.254 0.000 0.947 73 K CA -0.318 55.975 56.287 0.008 0.000 0.819 73 K CB 0.667 33.258 32.500 0.151 0.000 1.109 73 K HN 0.489 nan 8.250 nan 0.000 0.429 74 F N 1.250 121.304 119.950 0.173 0.000 2.746 74 F HA 0.356 4.883 4.527 0.000 0.000 0.320 74 F C 0.776 176.457 175.800 -0.198 0.000 1.097 74 F CA -0.398 57.711 58.000 0.182 0.000 1.195 74 F CB 1.257 40.319 39.000 0.103 0.000 1.056 74 F HN 0.739 nan 8.300 nan 0.000 0.562 75 G N -0.232 108.282 108.800 -0.477 0.000 2.321 75 G HA2 0.572 4.532 3.960 0.000 0.000 0.296 75 G HA3 0.572 4.532 3.960 0.000 0.000 0.296 75 G C -2.051 172.437 174.900 -0.686 0.000 1.287 75 G CA -0.117 44.226 45.100 -1.262 0.000 0.846 75 G HN 0.251 nan 8.290 nan 0.000 0.508 76 A N -0.154 122.381 122.820 -0.476 0.000 2.393 76 A HA 0.844 5.164 4.320 0.000 0.000 0.306 76 A C -0.496 176.939 177.584 -0.248 0.000 1.050 76 A CA -0.505 51.346 52.037 -0.311 0.000 0.724 76 A CB 2.000 20.846 19.000 -0.257 0.000 1.248 76 A HN 0.749 nan 8.150 nan 0.000 0.424 77 K N 1.861 122.050 120.400 -0.352 0.000 2.259 77 K HA 0.718 5.038 4.320 0.000 0.000 0.252 77 K C -1.940 174.424 176.600 -0.393 0.000 0.936 77 K CA -0.413 55.756 56.287 -0.196 0.000 0.810 77 K CB 1.024 33.482 32.500 -0.070 0.000 1.143 77 K HN 0.538 nan 8.250 nan 0.000 0.427 78 F N 2.103 122.158 119.950 0.176 0.000 2.529 78 F HA 0.384 4.911 4.527 0.000 0.000 0.320 78 F C -0.422 175.578 175.800 0.334 0.000 1.118 78 F CA -0.909 57.276 58.000 0.309 0.000 0.915 78 F CB 2.122 41.377 39.000 0.425 0.000 1.161 78 F HN 0.016 nan 8.300 nan 0.000 0.445 79 V N 3.650 123.779 119.914 0.358 0.000 2.448 79 V HA 0.559 4.679 4.120 0.000 0.000 0.295 79 V C -0.552 175.546 176.094 0.006 0.000 1.025 79 V CA -0.871 61.475 62.300 0.078 0.000 0.859 79 V CB 1.944 33.566 31.823 -0.334 0.000 0.988 79 V HN 0.725 nan 8.190 nan 0.000 0.431 80 R N 3.150 123.497 120.500 -0.255 0.000 2.412 80 R HA 0.567 4.907 4.340 0.000 0.000 0.304 80 R C 0.864 176.992 176.300 -0.285 0.000 1.066 80 R CA 0.604 56.481 56.100 -0.371 0.000 0.923 80 R CB 1.097 30.948 30.300 -0.748 0.000 1.156 80 R HN 1.045 nan 8.270 nan 0.000 0.513 81 G N 3.943 112.660 108.800 -0.138 0.000 2.646 81 G HA2 -0.383 3.577 3.960 0.000 0.000 0.324 81 G HA3 -0.383 3.577 3.960 0.000 0.000 0.324 81 G C 0.393 175.264 174.900 -0.048 0.000 1.195 81 G CA 0.505 45.562 45.100 -0.072 0.000 0.976 81 G HN 0.531 nan 8.290 nan 0.000 0.546 82 K N 2.249 122.612 120.400 -0.061 0.000 2.353 82 K HA 0.217 4.537 4.320 0.000 0.000 0.195 82 K C 0.754 177.326 176.600 -0.046 0.000 1.031 82 K CA 0.370 56.644 56.287 -0.022 0.000 1.079 82 K CB 0.544 33.042 32.500 -0.005 0.000 0.857 82 K HN 0.750 nan 8.250 nan 0.000 0.535 83 E N 1.352 121.467 120.200 -0.141 0.000 2.289 83 E HA 0.295 4.645 4.350 0.000 0.000 0.278 83 E C -0.255 176.329 176.600 -0.027 0.000 1.032 83 E CA 0.005 56.322 56.400 -0.138 0.000 0.854 83 E CB 1.133 30.617 29.700 -0.360 0.000 1.046 83 E HN 0.022 nan 8.360 nan 0.000 0.409 84 I N 1.615 122.292 120.570 0.179 0.000 2.498 84 I HA 0.449 4.619 4.170 0.000 0.000 0.290 84 I C -0.635 175.675 176.117 0.322 0.000 1.032 84 I CA -1.011 60.464 61.300 0.291 0.000 1.073 84 I CB 2.002 40.085 38.000 0.139 0.000 1.251 84 I HN 0.487 nan 8.210 nan 0.000 0.426 85 A N 4.890 127.910 122.820 0.334 0.000 2.267 85 A HA 0.476 4.796 4.320 0.000 0.000 0.315 85 A C -1.001 176.580 177.584 -0.006 0.000 1.297 85 A CA -0.472 51.558 52.037 -0.012 0.000 0.865 85 A CB 0.691 19.523 19.000 -0.279 0.000 1.165 85 A HN 0.732 nan 8.150 nan 0.000 0.513 86 D N 2.435 122.710 120.400 -0.207 0.000 2.278 86 D HA 0.569 5.209 4.640 0.000 0.000 0.245 86 D C -1.594 174.487 176.300 -0.366 0.000 1.052 86 D CA -0.055 53.860 54.000 -0.142 0.000 0.834 86 D CB 0.921 41.670 40.800 -0.084 0.000 1.194 86 D HN 0.285 nan 8.370 nan 0.000 0.481 87 F N 2.533 122.415 119.950 -0.113 0.000 2.427 87 F HA 0.248 4.775 4.527 0.000 0.000 0.348 87 F C 0.670 176.360 175.800 -0.183 0.000 1.125 87 F CA -0.994 56.940 58.000 -0.110 0.000 0.989 87 F CB 1.324 40.285 39.000 -0.066 0.000 1.165 87 F HN 0.151 nan 8.300 nan 0.000 0.442 88 N N 3.221 121.939 118.700 0.030 0.000 2.426 88 N HA 0.159 4.899 4.740 0.000 0.000 0.257 88 N C 0.609 176.204 175.510 0.143 0.000 1.002 88 N CA -0.242 52.814 53.050 0.011 0.000 0.942 88 N CB 0.448 38.944 38.487 0.015 0.000 1.112 88 N HN 0.348 nan 8.380 nan 0.000 0.499 89 F N 1.145 121.198 119.950 0.171 0.000 2.408 89 F HA -0.057 4.470 4.527 0.000 0.000 0.300 89 F C 2.277 178.142 175.800 0.108 0.000 1.090 89 F CA 0.511 58.610 58.000 0.165 0.000 1.427 89 F CB -0.457 38.673 39.000 0.215 0.000 1.070 89 F HN 0.447 nan 8.300 nan 0.000 0.549 90 S N -1.546 114.287 115.700 0.221 0.000 2.489 90 S HA -0.090 4.380 4.470 0.000 0.000 0.228 90 S C 0.621 175.266 174.600 0.075 0.000 0.995 90 S CA 0.442 58.700 58.200 0.097 0.000 0.934 90 S CB -0.169 63.031 63.200 0.001 0.000 0.771 90 S HN 0.168 nan 8.310 nan 0.000 0.522 91 D N 2.024 122.485 120.400 0.102 0.000 2.493 91 D HA 0.267 4.907 4.640 0.000 0.000 0.235 91 D C -0.180 176.198 176.300 0.130 0.000 1.117 91 D CA -0.368 53.681 54.000 0.082 0.000 0.930 91 D CB 0.054 40.888 40.800 0.055 0.000 1.010 91 D HN 0.444 nan 8.370 nan 0.000 0.514 92 Q N 1.341 121.210 119.800 0.114 0.000 2.605 92 Q HA 0.319 4.659 4.340 0.000 0.000 0.296 92 Q C -0.325 175.754 176.000 0.131 0.000 1.056 92 Q CA -0.890 55.003 55.803 0.150 0.000 0.778 92 Q CB 0.806 29.647 28.738 0.173 0.000 1.497 92 Q HN 0.180 nan 8.270 nan 0.000 0.443 93 F N 1.107 121.074 119.950 0.028 0.000 2.118 93 F HA 0.187 4.714 4.527 0.000 0.000 0.293 93 F C 0.703 176.491 175.800 -0.021 0.000 1.102 93 F CA 0.803 58.814 58.000 0.019 0.000 1.247 93 F CB 0.349 39.375 39.000 0.044 0.000 1.017 93 F HN 0.524 nan 8.300 nan 0.000 0.475 94 S N 1.138 116.902 115.700 0.106 0.000 2.632 94 S HA 0.167 4.637 4.470 0.000 0.000 0.267 94 S C 0.022 174.486 174.600 -0.226 0.000 1.276 94 S CA -0.919 57.235 58.200 -0.076 0.000 0.998 94 S CB 0.571 63.749 63.200 -0.037 0.000 0.953 94 S HN 0.267 nan 8.310 nan 0.000 0.547 95 N N 0.548 119.077 118.700 -0.286 0.000 2.465 95 N HA 0.589 5.329 4.740 0.000 0.000 0.294 95 N C 0.686 175.867 175.510 -0.549 0.000 1.333 95 N CA 0.271 53.132 53.050 -0.315 0.000 0.932 95 N CB -0.700 37.646 38.487 -0.234 0.000 1.092 95 N HN 0.871 nan 8.380 nan 0.000 0.519 96 G N -1.004 107.541 108.800 -0.424 0.000 2.757 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.638 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.638 96 G C -1.132 173.630 174.900 -0.231 0.000 1.344 96 G CA -0.610 44.247 45.100 -0.405 0.000 0.855 96 G HN 0.417 nan 8.290 nan 0.000 0.537 97 W N 0.288 121.568 121.300 -0.032 0.000 2.089 97 W HA 0.427 5.087 4.660 0.000 0.000 0.355 97 W C 1.680 178.188 176.519 -0.019 0.000 1.305 97 W CA 0.781 58.115 57.345 -0.018 0.000 1.281 97 W CB 0.372 29.782 29.460 -0.083 0.000 1.183 97 W HN 0.837 nan 8.180 nan 0.000 0.604 98 N N 0.395 119.296 118.700 0.335 0.000 2.184 98 N HA 0.125 4.865 4.740 0.000 0.000 0.234 98 N C -0.839 174.994 175.510 0.538 0.000 1.282 98 N CA -0.575 52.668 53.050 0.321 0.000 0.877 98 N CB 0.502 39.126 38.487 0.230 0.000 1.184 98 N HN 0.467 nan 8.380 nan 0.000 0.510 99 W N -0.318 121.150 121.300 0.280 0.000 3.005 99 W HA 0.691 5.351 4.660 -0.000 0.000 0.343 99 W C -1.660 174.875 176.519 0.028 0.000 1.243 99 W CA -0.703 56.829 57.345 0.311 0.000 1.186 99 W CB 0.870 30.560 29.460 0.384 0.000 1.453 99 W HN -0.170 nan 8.180 nan 0.000 0.575 100 T N -0.767 113.686 114.554 -0.168 0.000 2.663 100 T HA 0.548 4.898 4.350 0.000 0.000 0.302 100 T C -2.135 172.337 174.700 -0.380 0.000 1.523 100 T CA -0.291 61.393 62.100 -0.692 0.000 1.011 100 T CB 0.499 69.143 68.868 -0.373 0.000 1.841 100 T HN 0.525 nan 8.240 nan 0.000 0.462 101 W N 1.517 122.818 121.300 0.001 0.000 2.781 101 W HA 0.612 5.272 4.660 0.000 0.000 0.345 101 W C -0.652 175.825 176.519 -0.070 0.000 1.085 101 W CA -0.524 56.853 57.345 0.054 0.000 1.198 101 W CB 1.734 31.250 29.460 0.092 0.000 1.423 101 W HN 0.682 nan 8.180 nan 0.000 0.532 102 Q N 1.366 121.308 119.800 0.238 0.000 2.256 102 Q HA 0.533 4.873 4.340 0.000 0.000 0.257 102 Q C -0.446 175.624 176.000 0.118 0.000 0.936 102 Q CA -0.562 55.323 55.803 0.137 0.000 0.903 102 Q CB 2.424 31.262 28.738 0.167 0.000 1.263 102 Q HN 0.282 nan 8.270 nan 0.000 0.440 103 V N -0.393 119.430 119.914 -0.152 0.000 2.851 103 V HA 0.625 4.745 4.120 0.000 0.000 0.307 103 V C -2.933 172.732 176.094 -0.714 0.000 1.129 103 V CA -2.914 58.972 62.300 -0.690 0.000 0.932 103 V CB 1.820 32.892 31.823 -1.251 0.000 1.024 103 V HN 0.536 nan 8.190 nan 0.000 0.426 104 P HA 0.403 nan 4.420 nan 0.000 0.271 104 P C 0.339 177.418 177.300 -0.369 0.000 1.220 104 P CA -0.239 62.484 63.100 -0.630 0.000 0.768 104 P CB 0.742 32.159 31.700 -0.471 0.000 0.848 105 R N 2.859 123.135 120.500 -0.373 0.000 2.148 105 R HA -0.011 4.329 4.340 0.000 0.000 0.223 105 R C 2.236 178.396 176.300 -0.234 0.000 1.088 105 R CA 1.319 57.231 56.100 -0.313 0.000 0.985 105 R CB -1.248 28.806 30.300 -0.410 0.000 0.880 105 R HN 0.635 nan 8.270 nan 0.000 0.451 106 G N 2.141 110.784 108.800 -0.262 0.000 2.511 106 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 106 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 106 G C 1.217 176.033 174.900 -0.140 0.000 1.218 106 G CA 0.738 45.695 45.100 -0.239 0.000 0.788 106 G HN 0.333 nan 8.290 nan 0.000 0.560 107 N N 0.432 119.110 118.700 -0.037 0.000 2.043 107 N HA -0.165 4.575 4.740 0.000 0.000 0.193 107 N C 2.049 177.634 175.510 0.126 0.000 1.037 107 N CA 1.486 54.579 53.050 0.071 0.000 0.851 107 N CB -0.614 37.990 38.487 0.195 0.000 1.027 107 N HN 0.337 nan 8.380 nan 0.000 0.422 108 F N 2.584 122.500 119.950 -0.056 0.000 2.065 108 F HA -0.236 4.291 4.527 0.000 0.000 0.298 108 F C 1.746 177.506 175.800 -0.066 0.000 1.112 108 F CA 1.835 59.760 58.000 -0.125 0.000 1.212 108 F CB -0.297 38.450 39.000 -0.421 0.000 0.975 108 F HN -0.063 nan 8.300 nan 0.000 0.476 109 D N -0.017 120.395 120.400 0.020 0.000 2.117 109 D HA -0.183 4.457 4.640 0.000 0.000 0.198 109 D C 2.164 178.536 176.300 0.120 0.000 0.982 109 D CA 1.440 55.458 54.000 0.029 0.000 0.828 109 D CB -0.476 40.355 40.800 0.052 0.000 0.967 109 D HN 0.331 nan 8.370 nan 0.000 0.464 110 K N 0.268 120.741 120.400 0.122 0.000 2.032 110 K HA -0.150 4.170 4.320 0.000 0.000 0.209 110 K C 1.857 178.469 176.600 0.020 0.000 1.048 110 K CA 1.589 58.014 56.287 0.231 0.000 0.927 110 K CB -0.171 32.397 32.500 0.115 0.000 0.712 110 K HN -0.019 nan 8.250 nan 0.000 0.441 111 T N 1.560 116.063 114.554 -0.085 0.000 2.699 111 T HA -0.150 4.200 4.350 0.000 0.000 0.268 111 T C 1.634 176.123 174.700 -0.351 0.000 1.036 111 T CA 1.345 63.328 62.100 -0.195 0.000 1.147 111 T CB -0.116 68.632 68.868 -0.200 0.000 0.862 111 T HN 0.072 nan 8.240 nan 0.000 0.446 112 L N 0.813 121.768 121.223 -0.447 0.000 2.072 112 L HA 0.168 4.508 4.340 0.000 0.000 0.205 112 L C 2.762 179.314 176.870 -0.531 0.000 1.079 112 L CA 1.498 55.928 54.840 -0.684 0.000 0.752 112 L CB -1.312 40.439 42.059 -0.514 0.000 0.906 112 L HN 0.227 nan 8.230 nan 0.000 0.436 113 A N -0.850 121.856 122.820 -0.189 0.000 1.930 113 A HA -0.180 4.140 4.320 0.000 0.000 0.217 113 A C 1.989 179.510 177.584 -0.104 0.000 1.175 113 A CA 1.632 53.605 52.037 -0.106 0.000 0.627 113 A CB -0.568 18.417 19.000 -0.024 0.000 0.815 113 A HN 0.378 nan 8.150 nan 0.000 0.443 114 D N -0.358 119.987 120.400 -0.092 0.000 2.104 114 D HA -0.165 4.475 4.640 0.000 0.000 0.194 114 D C 1.908 178.136 176.300 -0.120 0.000 0.994 114 D CA 1.710 55.665 54.000 -0.075 0.000 0.830 114 D CB -0.367 40.391 40.800 -0.069 0.000 0.959 114 D HN 0.545 nan 8.370 nan 0.000 0.452 115 E N 0.984 121.044 120.200 -0.233 0.000 2.118 115 E HA -0.143 4.207 4.350 0.000 0.000 0.195 115 E C 1.808 178.333 176.600 -0.125 0.000 0.992 115 E CA 1.630 57.889 56.400 -0.236 0.000 0.804 115 E CB -0.401 29.019 29.700 -0.467 0.000 0.741 115 E HN 0.177 nan 8.360 nan 0.000 0.458 116 A N 0.750 123.470 122.820 -0.167 0.000 1.898 116 A HA 0.062 4.382 4.320 0.000 0.000 0.216 116 A C 2.473 180.073 177.584 0.027 0.000 1.181 116 A CA 1.984 54.050 52.037 0.049 0.000 0.620 116 A CB -1.051 17.998 19.000 0.080 0.000 0.819 116 A HN 0.399 nan 8.150 nan 0.000 0.442 117 A N -0.326 122.482 122.820 -0.020 0.000 1.865 117 A HA -0.219 4.101 4.320 0.000 0.000 0.217 117 A C 2.259 179.845 177.584 0.003 0.000 1.191 117 A CA 1.718 53.749 52.037 -0.011 0.000 0.623 117 A CB -0.600 18.393 19.000 -0.012 0.000 0.826 117 A HN 0.464 nan 8.150 nan 0.000 0.444 118 R N -0.462 120.037 120.500 -0.002 0.000 2.211 118 R HA -0.158 4.182 4.340 0.000 0.000 0.240 118 R C 1.893 178.209 176.300 0.026 0.000 1.144 118 R CA 1.694 57.799 56.100 0.008 0.000 0.992 118 R CB -0.200 30.100 30.300 -0.000 0.000 0.869 118 R HN 0.726 nan 8.270 nan 0.000 0.462 119 Q N -1.869 117.958 119.800 0.044 0.000 2.425 119 Q HA 0.080 4.420 4.340 0.000 0.000 0.204 119 Q C 0.838 176.866 176.000 0.046 0.000 0.933 119 Q CA 0.601 56.441 55.803 0.061 0.000 0.939 119 Q CB 1.026 29.829 28.738 0.108 0.000 1.044 119 Q HN 0.591 nan 8.270 nan 0.000 0.513 120 G N 0.063 108.883 108.800 0.034 0.000 2.229 120 G HA2 -0.195 3.765 3.960 0.000 0.000 0.189 120 G HA3 -0.195 3.765 3.960 0.000 0.000 0.189 120 G C 0.084 174.998 174.900 0.024 0.000 1.000 120 G CA -0.339 44.776 45.100 0.026 0.000 0.663 120 G HN 0.148 nan 8.290 nan 0.000 0.493 121 V N 3.749 123.681 119.914 0.029 0.000 2.479 121 V HA 0.357 4.477 4.120 0.000 0.000 0.281 121 V C 0.387 176.473 176.094 -0.014 0.000 1.031 121 V CA 0.126 62.436 62.300 0.017 0.000 1.038 121 V CB 1.221 33.061 31.823 0.029 0.000 0.981 121 V HN 0.509 nan 8.190 nan 0.000 0.478 122 D N 5.936 126.321 120.400 -0.025 0.000 2.295 122 D HA 0.225 4.865 4.640 0.000 0.000 0.248 122 D C -0.620 175.617 176.300 -0.105 0.000 1.154 122 D CA -0.266 53.704 54.000 -0.049 0.000 0.857 122 D CB 1.863 42.642 40.800 -0.034 0.000 1.117 122 D HN 0.225 nan 8.370 nan 0.000 0.468 123 V N 3.361 123.180 119.914 -0.158 0.000 2.357 123 V HA 0.270 4.390 4.120 0.000 0.000 0.284 123 V C 0.158 176.002 176.094 -0.418 0.000 1.018 123 V CA -0.790 61.304 62.300 -0.344 0.000 0.841 123 V CB 1.132 32.695 31.823 -0.432 0.000 0.991 123 V HN 0.639 nan 8.190 nan 0.000 0.437 124 E N 4.113 124.059 120.200 -0.423 0.000 2.114 124 E HA 0.451 4.801 4.350 0.000 0.000 0.266 124 E C -1.332 175.057 176.600 -0.352 0.000 0.896 124 E CA -0.505 55.725 56.400 -0.283 0.000 0.750 124 E CB 0.875 30.490 29.700 -0.141 0.000 1.121 124 E HN 0.625 nan 8.360 nan 0.000 0.413 125 Y N 2.065 122.307 120.300 -0.097 0.000 2.340 125 Y HA 0.131 4.681 4.550 -0.000 0.000 0.327 125 Y C 1.034 176.916 175.900 -0.029 0.000 1.321 125 Y CA -0.233 57.815 58.100 -0.086 0.000 1.433 125 Y CB 0.676 39.079 38.460 -0.094 0.000 1.373 125 Y HN 0.622 nan 8.280 nan 0.000 0.538 126 E N -1.417 118.898 120.200 0.192 0.000 2.805 126 E HA -0.196 4.154 4.350 0.000 0.000 0.266 126 E C -1.298 175.338 176.600 0.061 0.000 1.092 126 E CA 0.264 56.732 56.400 0.114 0.000 0.781 126 E CB -1.381 28.377 29.700 0.096 0.000 1.379 126 E HN 0.192 nan 8.360 nan 0.000 0.433 127 V N 0.052 119.988 119.914 0.037 0.000 2.513 127 V HA 0.641 4.761 4.120 0.000 0.000 0.299 127 V C 0.720 176.819 176.094 0.009 0.000 1.035 127 V CA -0.047 62.258 62.300 0.010 0.000 0.889 127 V CB 1.989 33.802 31.823 -0.017 0.000 0.988 127 V HN 0.201 nan 8.190 nan 0.000 0.440 128 G N 2.909 111.713 108.800 0.007 0.000 2.487 128 G HA2 0.547 4.507 3.960 0.000 0.000 0.314 128 G HA3 0.547 4.507 3.960 0.000 0.000 0.314 128 G C -0.704 174.193 174.900 -0.004 0.000 1.267 128 G CA -0.513 44.592 45.100 0.008 0.000 0.937 128 G HN 0.541 nan 8.290 nan 0.000 0.481 129 V N 2.021 121.929 119.914 -0.009 0.000 2.617 129 V HA 0.114 4.234 4.120 0.000 0.000 0.304 129 V C 1.310 177.396 176.094 -0.012 0.000 1.040 129 V CA 0.794 63.083 62.300 -0.019 0.000 1.149 129 V CB 1.303 33.111 31.823 -0.026 0.000 0.914 129 V HN 0.834 nan 8.190 nan 0.000 0.487 130 T N 2.084 116.627 114.554 -0.018 0.000 2.958 130 T HA 0.187 4.537 4.350 0.000 0.000 0.256 130 T C -0.160 174.528 174.700 -0.020 0.000 0.983 130 T CA 0.335 62.426 62.100 -0.016 0.000 0.924 130 T CB -0.006 68.852 68.868 -0.016 0.000 1.136 130 T HN 0.884 nan 8.240 nan 0.000 0.506 131 D N -0.612 119.772 120.400 -0.026 0.000 2.798 131 D HA 0.388 5.028 4.640 0.000 0.000 0.265 131 D C -1.967 174.309 176.300 -0.040 0.000 1.223 131 D CA -0.447 53.537 54.000 -0.027 0.000 0.743 131 D CB 0.986 41.765 40.800 -0.035 0.000 1.276 131 D HN 0.088 nan 8.370 nan 0.000 0.421 132 I N 1.108 121.662 120.570 -0.025 0.000 2.644 132 I HA 0.340 4.510 4.170 0.000 0.000 0.291 132 I C -0.965 175.123 176.117 -0.048 0.000 1.180 132 I CA -0.744 60.498 61.300 -0.096 0.000 1.040 132 I CB 2.189 40.117 38.000 -0.120 0.000 1.255 132 I HN 0.048 nan 8.210 nan 0.000 0.422 133 K N 5.108 125.428 120.400 -0.134 0.000 2.413 133 K HA 0.602 4.922 4.320 0.000 0.000 0.257 133 K C -1.379 175.195 176.600 -0.045 0.000 0.946 133 K CA -0.264 56.016 56.287 -0.012 0.000 0.823 133 K CB 1.194 33.691 32.500 -0.005 0.000 1.109 133 K HN 0.226 nan 8.250 nan 0.000 0.427 134 F N 3.172 123.228 119.950 0.178 0.000 2.408 134 F HA 0.426 4.953 4.527 0.000 0.000 0.344 134 F C -0.226 175.725 175.800 0.253 0.000 1.112 134 F CA -0.515 57.590 58.000 0.174 0.000 1.096 134 F CB 0.783 39.873 39.000 0.150 0.000 1.129 134 F HN 0.346 nan 8.300 nan 0.000 0.486 135 F N 3.329 123.419 119.950 0.233 0.000 2.532 135 F HA 0.565 5.092 4.527 0.000 0.000 0.365 135 F C 0.474 176.373 175.800 0.164 0.000 1.112 135 F CA -0.502 57.593 58.000 0.160 0.000 1.082 135 F CB 0.380 39.439 39.000 0.098 0.000 1.319 135 F HN 0.682 nan 8.300 nan 0.000 0.457 136 G N 3.921 112.602 108.800 -0.197 0.000 2.596 136 G HA2 -0.435 3.525 3.960 0.000 0.000 0.304 136 G HA3 -0.435 3.525 3.960 0.000 0.000 0.304 136 G C 1.032 175.965 174.900 0.056 0.000 1.189 136 G CA 0.885 45.901 45.100 -0.140 0.000 0.986 136 G HN 1.196 nan 8.290 nan 0.000 0.548 137 T N -1.156 113.466 114.554 0.114 0.000 3.065 137 T HA 0.290 4.641 4.350 0.000 0.000 0.252 137 T C 0.641 175.521 174.700 0.301 0.000 1.099 137 T CA 1.208 63.436 62.100 0.214 0.000 1.063 137 T CB 0.054 69.135 68.868 0.356 0.000 0.948 137 T HN 0.516 nan 8.240 nan 0.000 0.506 138 D N 2.707 123.264 120.400 0.260 0.000 2.358 138 D HA 0.447 5.087 4.640 0.000 0.000 0.244 138 D C 0.047 176.460 176.300 0.187 0.000 1.163 138 D CA 0.237 54.377 54.000 0.234 0.000 0.945 138 D CB 1.503 42.448 40.800 0.241 0.000 1.152 138 D HN 0.555 nan 8.370 nan 0.000 0.451 139 S N -1.091 114.635 115.700 0.044 0.000 2.533 139 S HA 0.504 4.974 4.470 0.000 0.000 0.271 139 S C -1.064 173.461 174.600 -0.125 0.000 1.143 139 S CA -0.945 57.152 58.200 -0.172 0.000 0.891 139 S CB 1.331 64.226 63.200 -0.509 0.000 1.105 139 S HN 0.118 nan 8.310 nan 0.000 0.468 140 V N 2.337 122.162 119.914 -0.147 0.000 2.384 140 V HA 0.590 4.710 4.120 0.000 0.000 0.287 140 V C -0.183 175.827 176.094 -0.141 0.000 1.020 140 V CA -0.310 61.926 62.300 -0.107 0.000 0.850 140 V CB 1.491 33.275 31.823 -0.066 0.000 0.987 140 V HN 1.027 nan 8.190 nan 0.000 0.436 141 T N 3.367 117.850 114.554 -0.119 0.000 2.779 141 T HA 0.360 4.710 4.350 0.000 0.000 0.280 141 T C 0.132 174.789 174.700 -0.072 0.000 0.987 141 T CA -0.248 61.785 62.100 -0.112 0.000 0.966 141 T CB 1.164 69.961 68.868 -0.117 0.000 0.933 141 T HN 0.659 nan 8.240 nan 0.000 0.442 142 T N 5.173 119.691 114.554 -0.060 0.000 2.744 142 T HA 0.534 4.884 4.350 0.000 0.000 0.291 142 T C 0.525 175.203 174.700 -0.036 0.000 0.957 142 T CA -0.533 61.541 62.100 -0.043 0.000 1.002 142 T CB -0.140 68.705 68.868 -0.038 0.000 0.919 142 T HN 0.538 nan 8.240 nan 0.000 0.468 143 I N 0.458 121.009 120.570 -0.031 0.000 2.822 143 I HA 0.790 4.960 4.170 0.000 0.000 0.312 143 I C -0.218 175.889 176.117 -0.018 0.000 1.011 143 I CA -1.105 60.180 61.300 -0.025 0.000 1.105 143 I CB 1.983 39.966 38.000 -0.029 0.000 1.291 143 I HN 0.473 nan 8.210 nan 0.000 0.474 144 E N 2.570 122.763 120.200 -0.011 0.000 2.256 144 E HA 0.295 4.645 4.350 0.000 0.000 0.268 144 E C -1.662 174.938 176.600 0.001 0.000 0.877 144 E CA -0.669 55.727 56.400 -0.006 0.000 0.757 144 E CB 1.916 31.613 29.700 -0.004 0.000 1.183 144 E HN 0.807 nan 8.360 nan 0.000 0.418 145 D N 3.001 123.403 120.400 0.002 0.000 2.539 145 D HA 0.158 4.798 4.640 0.000 0.000 0.276 145 D C 1.343 177.650 176.300 0.011 0.000 1.206 145 D CA -0.440 53.565 54.000 0.008 0.000 1.081 145 D CB 0.417 41.221 40.800 0.006 0.000 1.142 145 D HN 0.519 nan 8.370 nan 0.000 0.595 146 I N -1.085 119.495 120.570 0.016 0.000 2.700 146 I HA -0.140 4.030 4.170 0.000 0.000 0.261 146 I C 0.677 176.800 176.117 0.010 0.000 1.219 146 I CA 0.745 62.054 61.300 0.016 0.000 1.463 146 I CB -0.719 37.292 38.000 0.018 0.000 1.092 146 I HN 0.195 nan 8.210 nan 0.000 0.452 147 N N 0.881 119.585 118.700 0.007 0.000 2.203 147 N HA 0.168 4.908 4.740 0.000 0.000 0.207 147 N C 1.363 176.874 175.510 0.002 0.000 1.130 147 N CA 0.776 53.828 53.050 0.004 0.000 0.861 147 N CB 1.047 39.536 38.487 0.003 0.000 1.005 147 N HN 0.415 nan 8.380 nan 0.000 0.507 148 G N 0.487 109.288 108.800 0.002 0.000 2.179 148 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 148 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 148 G C -0.031 174.867 174.900 -0.003 0.000 0.977 148 G CA -0.114 44.986 45.100 -0.001 0.000 0.641 148 G HN 0.373 nan 8.290 nan 0.000 0.533 149 N N 0.968 119.667 118.700 -0.002 0.000 2.513 149 N HA 0.507 5.247 4.740 0.000 0.000 0.268 149 N C 0.226 175.732 175.510 -0.007 0.000 1.180 149 N CA 0.401 53.448 53.050 -0.005 0.000 0.948 149 N CB 0.648 39.133 38.487 -0.004 0.000 1.083 149 N HN 0.417 nan 8.380 nan 0.000 0.455 150 K N 1.699 122.094 120.400 -0.010 0.000 2.203 150 K HA 0.587 4.907 4.320 0.000 0.000 0.251 150 K C -0.322 176.269 176.600 -0.015 0.000 0.944 150 K CA -0.835 55.444 56.287 -0.013 0.000 0.829 150 K CB 1.896 34.387 32.500 -0.015 0.000 1.125 150 K HN 0.630 nan 8.250 nan 0.000 0.430 151 R N 0.189 120.679 120.500 -0.018 0.000 2.764 151 R HA 0.405 4.745 4.340 0.000 0.000 0.270 151 R C -1.133 175.152 176.300 -0.025 0.000 1.014 151 R CA -1.072 55.016 56.100 -0.019 0.000 0.904 151 R CB 1.387 31.677 30.300 -0.017 0.000 1.236 151 R HN 0.452 nan 8.270 nan 0.000 0.466 152 E N 1.135 121.320 120.200 -0.025 0.000 2.222 152 E HA 0.507 4.857 4.350 0.000 0.000 0.272 152 E C -0.583 176.000 176.600 -0.029 0.000 0.982 152 E CA -0.940 55.441 56.400 -0.030 0.000 0.842 152 E CB 2.194 31.876 29.700 -0.030 0.000 1.144 152 E HN 0.359 nan 8.360 nan 0.000 0.397 153 I N 1.649 122.198 120.570 -0.036 0.000 2.497 153 I HA 0.171 4.341 4.170 0.000 0.000 0.284 153 I C -0.395 175.702 176.117 -0.033 0.000 1.060 153 I CA -0.505 60.776 61.300 -0.031 0.000 1.071 153 I CB 1.849 39.828 38.000 -0.035 0.000 1.216 153 I HN 0.464 nan 8.210 nan 0.000 0.442 154 E N 5.041 125.231 120.200 -0.016 0.000 2.289 154 E HA 0.664 5.014 4.350 0.000 0.000 0.278 154 E C -0.831 175.776 176.600 0.012 0.000 1.032 154 E CA -0.316 56.081 56.400 -0.004 0.000 0.854 154 E CB 1.308 31.015 29.700 0.012 0.000 1.046 154 E HN 0.728 nan 8.360 nan 0.000 0.409 155 A N 4.115 126.944 122.820 0.016 0.000 2.469 155 A HA 0.428 4.748 4.320 0.000 0.000 0.299 155 A C 0.127 177.774 177.584 0.104 0.000 1.098 155 A CA -0.659 51.409 52.037 0.052 0.000 0.737 155 A CB 1.533 20.550 19.000 0.028 0.000 1.312 155 A HN 0.832 nan 8.150 nan 0.000 0.414 156 R N -0.649 119.947 120.500 0.160 0.000 2.210 156 R HA 0.244 4.584 4.340 0.000 0.000 0.203 156 R C -0.926 175.637 176.300 0.437 0.000 1.010 156 R CA 0.893 57.142 56.100 0.249 0.000 1.008 156 R CB 0.253 30.665 30.300 0.186 0.000 0.923 156 R HN 0.555 nan 8.270 nan 0.000 0.469 157 F N 0.346 120.396 119.950 0.167 0.000 2.623 157 F HA 0.399 4.926 4.527 -0.000 0.000 0.323 157 F C -1.369 174.478 175.800 0.078 0.000 1.158 157 F CA -0.989 57.101 58.000 0.150 0.000 1.030 157 F CB 1.339 40.458 39.000 0.199 0.000 1.280 157 F HN -0.278 nan 8.300 nan 0.000 0.474 158 I N 6.845 127.171 120.570 -0.408 0.000 2.336 158 I HA 0.401 4.571 4.170 0.000 0.000 0.292 158 I C -0.555 175.395 176.117 -0.279 0.000 0.991 158 I CA -0.605 60.554 61.300 -0.235 0.000 1.227 158 I CB 1.513 39.400 38.000 -0.189 0.000 1.366 158 I HN 0.419 nan 8.210 nan 0.000 0.466 159 I N 5.324 125.884 120.570 -0.015 0.000 2.330 159 I HA 0.140 4.310 4.170 0.000 0.000 0.289 159 I C -0.235 175.885 176.117 0.005 0.000 1.001 159 I CA -0.322 61.003 61.300 0.041 0.000 1.193 159 I CB 1.164 39.247 38.000 0.137 0.000 1.345 159 I HN 0.497 nan 8.210 nan 0.000 0.461 160 D N 6.788 127.181 120.400 -0.012 0.000 2.468 160 D HA 0.319 4.959 4.640 0.000 0.000 0.218 160 D C 0.223 176.540 176.300 0.027 0.000 1.155 160 D CA -0.123 53.869 54.000 -0.013 0.000 0.924 160 D CB 1.136 41.903 40.800 -0.056 0.000 1.029 160 D HN 0.593 nan 8.370 nan 0.000 0.515 161 A N 2.767 125.610 122.820 0.039 0.000 2.965 161 A HA 0.179 4.499 4.320 0.000 0.000 0.304 161 A C 1.258 178.875 177.584 0.055 0.000 1.214 161 A CA -0.338 51.733 52.037 0.058 0.000 0.977 161 A CB -0.305 18.740 19.000 0.075 0.000 1.127 161 A HN 0.393 nan 8.150 nan 0.000 0.572 162 S N -1.100 114.625 115.700 0.041 0.000 2.701 162 S HA 0.352 4.822 4.470 0.000 0.000 0.220 162 S C 1.508 176.148 174.600 0.066 0.000 0.954 162 S CA 0.642 58.876 58.200 0.056 0.000 0.936 162 S CB -0.700 62.525 63.200 0.042 0.000 0.777 162 S HN 1.739 nan 8.310 nan 0.000 0.518 163 G N 2.176 110.994 108.800 0.029 0.000 2.690 163 G HA2 -0.431 3.529 3.960 0.000 0.000 0.334 163 G HA3 -0.431 3.529 3.960 0.000 0.000 0.334 163 G C 0.498 175.351 174.900 -0.078 0.000 1.250 163 G CA 1.071 46.141 45.100 -0.051 0.000 0.994 163 G HN 0.564 nan 8.290 nan 0.000 0.549 164 Y N 2.103 122.403 120.300 -0.001 0.000 2.497 164 Y HA 0.181 4.731 4.550 0.000 0.000 0.292 164 Y C 2.988 178.904 175.900 0.026 0.000 1.137 164 Y CA 1.302 59.407 58.100 0.009 0.000 1.285 164 Y CB -0.514 37.946 38.460 0.001 0.000 0.991 164 Y HN 0.503 nan 8.280 nan 0.000 0.556 165 G N -0.113 108.777 108.800 0.151 0.000 2.484 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 165 G C 0.789 175.728 174.900 0.065 0.000 1.130 165 G CA 0.023 45.183 45.100 0.100 0.000 0.784 165 G HN 0.202 nan 8.290 nan 0.000 0.543 166 R N -0.500 120.028 120.500 0.047 0.000 3.387 166 R HA -0.162 4.178 4.340 0.000 0.000 0.254 166 R C 1.484 177.796 176.300 0.020 0.000 1.006 166 R CA 0.672 56.788 56.100 0.027 0.000 0.677 166 R CB -2.618 27.704 30.300 0.037 0.000 1.063 166 R HN 0.367 nan 8.270 nan 0.000 0.453 167 V N 0.171 120.091 119.914 0.011 0.000 2.287 167 V HA -0.266 3.854 4.120 0.000 0.000 0.248 167 V C 2.535 178.631 176.094 0.003 0.000 1.053 167 V CA 2.406 64.710 62.300 0.008 0.000 1.027 167 V CB -0.295 31.526 31.823 -0.003 0.000 0.646 167 V HN 0.416 nan 8.190 nan 0.000 0.447 168 I N -0.360 120.173 120.570 -0.062 0.000 2.339 168 I HA -0.049 4.121 4.170 0.000 0.000 0.245 168 I C -0.203 175.885 176.117 -0.049 0.000 1.096 168 I CA 1.010 62.231 61.300 -0.131 0.000 1.408 168 I CB -1.529 36.177 38.000 -0.490 0.000 1.092 168 I HN 0.344 nan 8.210 nan 0.000 0.423 169 P HA -0.121 nan 4.420 nan 0.000 0.216 169 P C 0.610 177.938 177.300 0.047 0.000 1.150 169 P CA 1.419 64.520 63.100 0.001 0.000 0.843 169 P CB 0.021 31.726 31.700 0.009 0.000 0.787 173 G N 1.532 110.393 108.800 0.101 0.000 2.160 173 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 173 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 173 G C 0.783 175.716 174.900 0.055 0.000 1.022 173 G CA 0.431 45.563 45.100 0.054 0.000 0.741 173 G HN 0.385 nan 8.290 nan 0.000 0.508 174 L N -0.330 120.929 121.223 0.060 0.000 2.552 174 L HA 0.155 4.495 4.340 0.000 0.000 0.227 174 L C 0.929 177.821 176.870 0.037 0.000 1.146 174 L CA -0.081 54.784 54.840 0.042 0.000 0.858 174 L CB -0.300 41.775 42.059 0.027 0.000 0.969 174 L HN 0.139 nan 8.230 nan 0.000 0.451 175 D N 1.683 122.106 120.400 0.038 0.000 2.382 175 D HA 0.176 4.816 4.640 0.000 0.000 0.240 175 D C 0.089 176.409 176.300 0.034 0.000 1.146 175 D CA 0.603 54.626 54.000 0.038 0.000 0.897 175 D CB 1.062 41.886 40.800 0.040 0.000 1.197 175 D HN -0.047 nan 8.370 nan 0.000 0.432 176 K N 1.385 121.807 120.400 0.037 0.000 2.535 176 K HA 0.372 4.692 4.320 0.000 0.000 0.251 176 K C -2.886 173.733 176.600 0.032 0.000 0.942 176 K CA -1.689 54.615 56.287 0.030 0.000 0.798 176 K CB 2.090 34.607 32.500 0.028 0.000 1.267 176 K HN 0.021 nan 8.250 nan 0.000 0.434 177 P HA 0.025 nan 4.420 nan 0.000 0.271 177 P C -0.299 177.011 177.300 0.015 0.000 1.244 177 P CA -0.181 62.933 63.100 0.024 0.000 0.793 177 P CB 1.005 32.713 31.700 0.013 0.000 0.984 178 S N -0.197 115.515 115.700 0.019 0.000 2.370 178 S HA 0.262 4.732 4.470 0.000 0.000 0.214 178 S C 1.372 175.914 174.600 -0.097 0.000 1.033 178 S CA 1.428 59.630 58.200 0.003 0.000 0.941 178 S CB -0.828 62.430 63.200 0.096 0.000 0.886 178 S HN 0.690 nan 8.310 nan 0.000 0.521 179 G N 0.081 108.826 108.800 -0.091 0.000 2.541 179 G HA2 -0.110 3.850 3.960 0.000 0.000 0.201 179 G HA3 -0.110 3.850 3.960 0.000 0.000 0.201 179 G C 0.001 174.806 174.900 -0.159 0.000 1.026 179 G CA -0.173 44.826 45.100 -0.167 0.000 0.687 179 G HN 0.417 nan 8.290 nan 0.000 0.492 180 F N 3.897 123.834 119.950 -0.023 0.000 2.506 180 F HA 0.433 4.960 4.527 0.000 0.000 0.351 180 F C 1.457 177.222 175.800 -0.059 0.000 1.136 180 F CA -0.154 57.820 58.000 -0.043 0.000 1.298 180 F CB 0.520 39.492 39.000 -0.046 0.000 1.145 180 F HN 0.477 nan 8.300 nan 0.000 0.593 181 E N 0.086 120.370 120.200 0.139 0.000 2.397 181 E HA 0.139 4.489 4.350 0.000 0.000 0.254 181 E C -0.309 176.292 176.600 0.001 0.000 1.231 181 E CA -0.714 55.714 56.400 0.046 0.000 0.954 181 E CB 0.490 30.205 29.700 0.025 0.000 1.024 181 E HN 0.413 nan 8.360 nan 0.000 0.481 182 S N -0.171 115.519 115.700 -0.016 0.000 2.510 182 S HA 0.128 4.598 4.470 0.000 0.000 0.279 182 S C -0.406 174.159 174.600 -0.058 0.000 1.284 182 S CA -0.406 57.759 58.200 -0.059 0.000 1.059 182 S CB 0.058 63.241 63.200 -0.029 0.000 0.901 182 S HN 0.385 nan 8.310 nan 0.000 0.491 183 R N 2.548 122.962 120.500 -0.144 0.000 2.778 183 R HA 0.532 4.872 4.340 0.000 0.000 0.277 183 R C -0.249 176.040 176.300 -0.019 0.000 0.977 183 R CA -0.930 55.159 56.100 -0.019 0.000 0.950 183 R CB 1.720 32.075 30.300 0.092 0.000 1.165 183 R HN 0.602 nan 8.270 nan 0.000 0.474 184 R N 0.101 120.612 120.500 0.019 0.000 2.828 184 R HA 0.478 4.818 4.340 0.000 0.000 0.264 184 R C -1.114 175.118 176.300 -0.114 0.000 1.022 184 R CA -0.335 55.631 56.100 -0.223 0.000 1.021 184 R CB 2.203 32.076 30.300 -0.712 0.000 1.163 184 R HN 0.591 nan 8.270 nan 0.000 0.494 185 T N 2.082 116.568 114.554 -0.113 0.000 2.956 185 T HA 0.416 4.766 4.350 0.000 0.000 0.312 185 T C -1.783 173.038 174.700 0.201 0.000 1.151 185 T CA -0.650 61.575 62.100 0.207 0.000 1.024 185 T CB 0.993 70.095 68.868 0.390 0.000 1.140 185 T HN 0.379 nan 8.240 nan 0.000 0.473 186 L N 6.050 127.483 121.223 0.350 0.000 2.409 186 L HA 0.830 5.170 4.340 0.000 0.000 0.272 186 L C -1.473 175.440 176.870 0.072 0.000 0.980 186 L CA -0.932 54.004 54.840 0.161 0.000 0.826 186 L CB 1.258 43.422 42.059 0.174 0.000 1.268 186 L HN 0.849 nan 8.230 nan 0.000 0.407 187 F N 1.433 121.331 119.950 -0.087 0.000 2.654 187 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 187 F C -0.814 174.918 175.800 -0.113 0.000 1.108 187 F CA -0.603 57.291 58.000 -0.178 0.000 0.957 187 F CB 2.087 41.084 39.000 -0.006 0.000 1.309 187 F HN 0.298 nan 8.300 nan 0.000 0.446 188 T N -0.606 113.885 114.554 -0.105 0.000 2.816 188 T HA 0.409 4.759 4.350 0.000 0.000 0.299 188 T C -1.952 172.670 174.700 -0.131 0.000 1.230 188 T CA -0.629 61.197 62.100 -0.455 0.000 1.007 188 T CB 1.336 69.622 68.868 -0.970 0.000 1.289 188 T HN 0.851 nan 8.240 nan 0.000 0.508 189 H N 1.272 119.977 119.070 -0.610 0.000 2.489 189 H HA 0.562 5.118 4.556 0.000 0.000 0.322 189 H C -0.411 174.769 175.328 -0.247 0.000 1.091 189 H CA -0.629 55.330 56.048 -0.149 0.000 1.291 189 H CB 1.094 30.990 29.762 0.222 0.000 1.436 189 H HN 0.308 nan 8.280 nan 0.000 0.480 190 I N 2.874 123.426 120.570 -0.030 0.000 2.433 190 I HA 0.129 4.299 4.170 0.000 0.000 0.292 190 I C 0.045 176.275 176.117 0.188 0.000 1.001 190 I CA -0.794 60.534 61.300 0.046 0.000 1.119 190 I CB 2.009 39.952 38.000 -0.095 0.000 1.289 190 I HN 0.393 nan 8.210 nan 0.000 0.438 191 K N 4.656 125.184 120.400 0.213 0.000 2.351 191 K HA -0.015 4.304 4.320 0.000 0.000 0.287 191 K C 0.018 176.739 176.600 0.203 0.000 1.068 191 K CA -0.083 56.319 56.287 0.191 0.000 0.998 191 K CB 0.187 32.779 32.500 0.152 0.000 0.968 191 K HN 0.426 nan 8.250 nan 0.000 0.464 192 D N 4.817 125.331 120.400 0.191 0.000 2.934 192 D HA -0.006 4.634 4.640 0.000 0.000 0.237 192 D C 1.036 177.370 176.300 0.058 0.000 1.158 192 D CA -0.109 53.987 54.000 0.160 0.000 0.971 192 D CB 0.049 40.941 40.800 0.153 0.000 1.123 192 D HN 0.317 nan 8.370 nan 0.000 0.467 193 V N 1.309 121.256 119.914 0.056 0.000 2.282 193 V HA -0.269 3.851 4.120 0.000 0.000 0.249 193 V C 2.441 178.521 176.094 -0.022 0.000 1.057 193 V CA 2.587 64.901 62.300 0.023 0.000 1.032 193 V CB -0.687 31.152 31.823 0.027 0.000 0.645 193 V HN 0.580 nan 8.190 nan 0.000 0.447 194 K N 0.607 120.965 120.400 -0.071 0.000 2.627 194 K HA 0.180 4.500 4.320 0.000 0.000 0.212 194 K C 0.791 177.295 176.600 -0.160 0.000 1.041 194 K CA -0.192 56.026 56.287 -0.114 0.000 1.205 194 K CB -0.606 31.810 32.500 -0.140 0.000 0.936 194 K HN 0.518 nan 8.250 nan 0.000 0.489 195 R N 1.887 122.316 120.500 -0.118 0.000 2.489 195 R HA 0.121 4.461 4.340 0.000 0.000 0.287 195 R C -2.185 174.068 176.300 -0.078 0.000 1.053 195 R CA -1.211 54.823 56.100 -0.110 0.000 1.036 195 R CB -0.037 30.237 30.300 -0.044 0.000 0.966 195 R HN 0.126 nan 8.270 nan 0.000 0.432 196 P HA -0.096 nan 4.420 nan 0.000 0.269 196 P C -0.585 176.699 177.300 -0.027 0.000 1.205 196 P CA -0.252 62.815 63.100 -0.055 0.000 0.780 196 P CB 0.457 32.125 31.700 -0.053 0.000 0.858 204 N N 0.391 119.051 118.700 -0.067 0.000 2.234 204 N HA 0.254 4.994 4.740 0.000 0.000 0.227 204 N C 0.224 175.669 175.510 -0.107 0.000 1.151 204 N CA -0.337 52.611 53.050 -0.170 0.000 0.865 204 N CB 0.488 38.798 38.487 -0.296 0.000 1.066 204 N HN 0.132 nan 8.380 nan 0.000 0.515 205 R N 0.387 120.848 120.500 -0.065 0.000 2.803 205 R HA 0.432 4.772 4.340 0.000 0.000 0.276 205 R C -0.425 175.838 176.300 -0.060 0.000 0.978 205 R CA -0.801 55.252 56.100 -0.079 0.000 0.939 205 R CB 2.031 32.286 30.300 -0.076 0.000 1.179 205 R HN 0.181 nan 8.270 nan 0.000 0.472 206 I N 0.769 121.294 120.570 -0.075 0.000 2.472 206 I HA 0.230 4.400 4.170 0.000 0.000 0.290 206 I C -0.687 175.377 176.117 -0.088 0.000 1.016 206 I CA 0.059 61.326 61.300 -0.055 0.000 1.348 206 I CB 1.313 39.282 38.000 -0.051 0.000 1.417 206 I HN 0.436 nan 8.210 nan 0.000 0.521 207 T N 7.157 121.705 114.554 -0.009 0.000 2.797 207 T HA 0.661 5.011 4.350 0.000 0.000 0.279 207 T C -0.426 174.316 174.700 0.070 0.000 0.991 207 T CA -0.513 61.578 62.100 -0.014 0.000 0.979 207 T CB 1.455 70.375 68.868 0.086 0.000 0.943 207 T HN 0.705 nan 8.240 nan 0.000 0.444 208 A N 2.776 125.617 122.820 0.034 0.000 2.303 208 A HA 0.741 5.061 4.320 0.000 0.000 0.320 208 A C -0.558 177.258 177.584 0.387 0.000 1.192 208 A CA -0.663 51.551 52.037 0.295 0.000 0.821 208 A CB 0.841 19.981 19.000 0.232 0.000 1.188 208 A HN 0.683 nan 8.150 nan 0.000 0.492 209 V N 3.561 123.703 119.914 0.380 0.000 2.357 209 V HA 0.183 4.303 4.120 0.000 0.000 0.284 209 V C 0.158 176.460 176.094 0.347 0.000 1.018 209 V CA -0.640 61.816 62.300 0.261 0.000 0.841 209 V CB 1.464 33.353 31.823 0.109 0.000 0.991 209 V HN 0.625 nan 8.190 nan 0.000 0.437 210 V N 5.146 125.240 119.914 0.300 0.000 2.450 210 V HA -0.057 4.063 4.120 0.000 0.000 0.264 210 V C 1.355 177.534 176.094 0.142 0.000 0.996 210 V CA 0.577 63.000 62.300 0.205 0.000 1.138 210 V CB -0.760 31.014 31.823 -0.082 0.000 1.051 210 V HN 1.026 nan 8.190 nan 0.000 0.470 211 H N 4.512 123.631 119.070 0.081 0.000 2.370 211 H HA 0.244 4.800 4.556 0.000 0.000 0.304 211 H C 0.856 176.174 175.328 -0.016 0.000 1.055 211 H CA 1.199 57.249 56.048 0.004 0.000 1.373 211 H CB 0.454 30.169 29.762 -0.078 0.000 1.423 211 H HN 0.422 nan 8.280 nan 0.000 0.533 212 K N -0.742 119.618 120.400 -0.068 0.000 2.466 212 K HA 0.233 4.553 4.320 0.000 0.000 0.260 212 K C -1.926 174.698 176.600 0.040 0.000 1.011 212 K CA -2.146 54.062 56.287 -0.131 0.000 0.871 212 K CB 1.103 33.444 32.500 -0.265 0.000 1.404 212 K HN -0.064 nan 8.250 nan 0.000 0.450 213 P HA -0.133 nan 4.420 nan 0.000 0.214 213 P C 0.236 177.661 177.300 0.208 0.000 1.163 213 P CA 1.587 64.743 63.100 0.093 0.000 0.889 213 P CB 0.382 32.123 31.700 0.067 0.000 0.790 214 K N -0.479 120.060 120.400 0.232 0.000 2.493 214 K HA 0.298 4.618 4.320 0.000 0.000 0.207 214 K C -0.389 176.488 176.600 0.462 0.000 1.033 214 K CA -0.027 56.497 56.287 0.394 0.000 1.161 214 K CB 0.795 33.467 32.500 0.287 0.000 0.873 214 K HN 0.033 nan 8.250 nan 0.000 0.491 215 V N 2.329 122.471 119.914 0.380 0.000 2.668 215 V HA 0.409 4.529 4.120 0.000 0.000 0.304 215 V C -0.720 175.631 176.094 0.429 0.000 1.071 215 V CA -1.058 61.450 62.300 0.346 0.000 0.894 215 V CB 1.792 33.651 31.823 0.060 0.000 1.008 215 V HN 0.277 nan 8.190 nan 0.000 0.425 216 W N 4.993 126.441 121.300 0.247 0.000 2.929 216 W HA 0.926 5.586 4.660 0.000 0.000 0.345 216 W C -1.829 174.662 176.519 -0.047 0.000 1.151 216 W CA -1.481 55.974 57.345 0.184 0.000 1.111 216 W CB 1.507 31.182 29.460 0.359 0.000 1.449 216 W HN 0.409 nan 8.180 nan 0.000 0.572 217 I N 1.430 121.971 120.570 -0.049 0.000 2.647 217 I HA 0.360 4.530 4.170 0.000 0.000 0.295 217 I C -1.225 174.893 176.117 0.001 0.000 1.078 217 I CA -0.735 60.285 61.300 -0.466 0.000 1.048 217 I CB 2.050 39.623 38.000 -0.712 0.000 1.239 217 I HN 0.519 nan 8.210 nan 0.000 0.421 218 W N 6.076 127.260 121.300 -0.193 0.000 2.573 218 W HA 0.787 5.447 4.660 0.000 0.000 0.326 218 W C -1.906 174.585 176.519 -0.048 0.000 1.049 218 W CA -1.302 56.044 57.345 0.002 0.000 1.220 218 W CB 0.672 30.139 29.460 0.012 0.000 1.373 218 W HN 0.083 nan 8.180 nan 0.000 0.507 219 V N 6.526 126.621 119.914 0.301 0.000 2.357 219 V HA 0.365 4.485 4.120 0.000 0.000 0.281 219 V C -0.363 175.820 176.094 0.147 0.000 1.015 219 V CA -0.861 61.555 62.300 0.193 0.000 0.827 219 V CB 0.641 32.583 31.823 0.198 0.000 1.018 219 V HN 0.611 nan 8.190 nan 0.000 0.432 220 I N 7.601 128.218 120.570 0.078 0.000 2.390 220 I HA 0.391 4.561 4.170 0.000 0.000 0.283 220 I C -2.493 173.337 176.117 -0.479 0.000 1.016 220 I CA -1.903 59.297 61.300 -0.167 0.000 1.151 220 I CB 2.676 40.550 38.000 -0.210 0.000 1.293 220 I HN 0.378 nan 8.210 nan 0.000 0.458 221 P HA 0.303 nan 4.420 nan 0.000 0.293 221 P C -0.991 176.164 177.300 -0.241 0.000 1.313 221 P CA -0.149 62.791 63.100 -0.266 0.000 0.787 221 P CB 0.639 32.298 31.700 -0.068 0.000 0.910 222 F N 0.574 120.562 119.950 0.063 0.000 2.411 222 F HA 0.263 4.790 4.527 0.000 0.000 0.324 222 F C 2.070 177.937 175.800 0.113 0.000 1.086 222 F CA -0.839 57.215 58.000 0.091 0.000 1.028 222 F CB 0.172 39.223 39.000 0.085 0.000 1.284 222 F HN 0.263 nan 8.300 nan 0.000 0.501 223 S N -0.512 115.411 115.700 0.371 0.000 2.496 223 S HA -0.120 4.350 4.470 0.000 0.000 0.224 223 S C 0.940 175.659 174.600 0.198 0.000 0.996 223 S CA 0.591 58.933 58.200 0.237 0.000 0.927 223 S CB -0.859 62.470 63.200 0.215 0.000 0.774 223 S HN 0.691 nan 8.310 nan 0.000 0.524 224 N N 1.535 120.379 118.700 0.240 0.000 2.485 224 N HA 0.261 5.001 4.740 0.000 0.000 0.199 224 N C 1.195 176.818 175.510 0.188 0.000 1.236 224 N CA 0.566 53.731 53.050 0.192 0.000 0.852 224 N CB -0.611 37.992 38.487 0.194 0.000 1.018 224 N HN 0.503 nan 8.380 nan 0.000 0.457 225 G N -0.744 108.164 108.800 0.180 0.000 2.267 225 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 225 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 225 G C -0.187 174.816 174.900 0.172 0.000 0.998 225 G CA 0.235 45.425 45.100 0.150 0.000 0.620 225 G HN 0.602 nan 8.290 nan 0.000 0.529 226 N N 0.122 118.963 118.700 0.234 0.000 2.476 226 N HA 0.607 5.347 4.740 0.000 0.000 0.275 226 N C -0.757 174.831 175.510 0.130 0.000 1.190 226 N CA 0.135 53.329 53.050 0.241 0.000 0.977 226 N CB 1.082 39.776 38.487 0.345 0.000 1.200 226 N HN 0.111 nan 8.380 nan 0.000 0.515 227 T N 0.047 114.613 114.554 0.020 0.000 2.928 227 T HA 0.173 4.523 4.350 0.000 0.000 0.296 227 T C -0.603 173.939 174.700 -0.263 0.000 1.000 227 T CA -0.569 61.401 62.100 -0.217 0.000 0.989 227 T CB 1.497 70.386 68.868 0.035 0.000 1.005 227 T HN 0.356 nan 8.240 nan 0.000 0.442 228 S N 2.517 117.955 115.700 -0.436 0.000 2.505 228 S HA 0.511 4.981 4.470 0.000 0.000 0.276 228 S C -0.256 174.383 174.600 0.066 0.000 1.274 228 S CA -0.410 57.788 58.200 -0.004 0.000 1.053 228 S CB 0.006 63.357 63.200 0.251 0.000 0.919 228 S HN 0.490 nan 8.310 nan 0.000 0.490 229 V N 4.373 124.180 119.914 -0.178 0.000 2.540 229 V HA 0.791 4.911 4.120 0.000 0.000 0.302 229 V C 0.584 176.133 176.094 -0.908 0.000 1.035 229 V CA -0.484 61.470 62.300 -0.577 0.000 0.873 229 V CB 1.757 33.197 31.823 -0.637 0.000 0.992 229 V HN 0.989 nan 8.190 nan 0.000 0.428 230 G N 3.027 110.715 108.800 -1.854 0.000 2.687 230 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 230 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 230 G C -1.472 172.834 174.900 -0.990 0.000 1.416 230 G CA -0.429 43.622 45.100 -1.747 0.000 1.005 230 G HN 0.319 nan 8.290 nan 0.000 0.509 231 F N 1.527 121.112 119.950 -0.609 0.000 2.411 231 F HA 0.552 5.079 4.527 0.000 0.000 0.350 231 F C 0.436 176.168 175.800 -0.113 0.000 1.114 231 F CA -0.575 57.193 58.000 -0.387 0.000 1.135 231 F CB 2.009 40.799 39.000 -0.350 0.000 1.120 231 F HN 0.158 nan 8.300 nan 0.000 0.495 232 V N 2.456 122.264 119.914 -0.176 0.000 2.735 232 V HA 0.966 5.086 4.120 0.000 0.000 0.310 232 V C 0.166 176.418 176.094 0.264 0.000 1.061 232 V CA -0.226 62.111 62.300 0.063 0.000 0.913 232 V CB 1.323 32.969 31.823 -0.295 0.000 1.005 232 V HN 1.019 nan 8.190 nan 0.000 0.428 233 G N 2.966 112.103 108.800 0.562 0.000 2.347 233 G HA2 0.045 4.005 3.960 0.000 0.000 0.224 233 G HA3 0.045 4.005 3.960 0.000 0.000 0.224 233 G C -0.776 174.465 174.900 0.568 0.000 1.318 233 G CA -0.822 44.614 45.100 0.559 0.000 1.016 233 G HN 0.595 nan 8.290 nan 0.000 0.469 234 E N 2.198 122.684 120.200 0.477 0.000 2.498 234 E HA 0.142 4.492 4.350 0.000 0.000 0.252 234 E C -1.261 175.674 176.600 0.557 0.000 1.025 234 E CA -1.122 55.521 56.400 0.405 0.000 0.938 234 E CB 1.306 31.204 29.700 0.331 0.000 0.947 234 E HN 0.088 nan 8.360 nan 0.000 0.478 235 P HA -0.247 nan 4.420 nan 0.000 0.216 235 P C 1.319 178.838 177.300 0.366 0.000 1.150 235 P CA 1.369 64.657 63.100 0.314 0.000 0.843 235 P CB 0.098 31.875 31.700 0.128 0.000 0.787 236 S N -2.106 113.774 115.700 0.300 0.000 2.419 236 S HA -0.221 4.249 4.470 0.000 0.000 0.233 236 S C 2.076 176.856 174.600 0.300 0.000 1.016 236 S CA 0.692 59.039 58.200 0.244 0.000 0.974 236 S CB -1.612 61.702 63.200 0.190 0.000 0.786 236 S HN 0.061 nan 8.310 nan 0.000 0.492 237 Y N 2.078 122.541 120.300 0.270 0.000 2.133 237 Y HA -0.008 4.542 4.550 0.000 0.000 0.287 237 Y C 1.764 177.806 175.900 0.237 0.000 1.134 237 Y CA 0.942 59.166 58.100 0.206 0.000 1.133 237 Y CB -0.898 37.658 38.460 0.160 0.000 0.987 237 Y HN 0.221 nan 8.280 nan 0.000 0.502 238 F N 0.795 120.842 119.950 0.163 0.000 2.147 238 F HA -0.275 4.252 4.527 0.000 0.000 0.301 238 F C 2.083 177.918 175.800 0.058 0.000 1.084 238 F CA 1.931 59.977 58.000 0.078 0.000 1.268 238 F CB -0.749 38.305 39.000 0.090 0.000 1.009 238 F HN 0.088 nan 8.300 nan 0.000 0.486 239 D N -0.136 120.401 120.400 0.229 0.000 2.348 239 D HA -0.095 4.545 4.640 0.000 0.000 0.216 239 D C 1.802 178.106 176.300 0.007 0.000 0.970 239 D CA 0.658 54.725 54.000 0.113 0.000 0.889 239 D CB -0.398 40.464 40.800 0.103 0.000 0.912 239 D HN 0.435 nan 8.370 nan 0.000 0.524 240 E N -0.720 119.420 120.200 -0.099 0.000 2.418 240 E HA -0.084 4.266 4.350 0.000 0.000 0.197 240 E C -0.181 176.152 176.600 -0.445 0.000 1.026 240 E CA 0.391 56.615 56.400 -0.292 0.000 0.862 240 E CB 0.162 29.613 29.700 -0.416 0.000 0.799 240 E HN 0.362 nan 8.360 nan 0.000 0.518 241 Y N -0.302 119.901 120.300 -0.161 0.000 2.360 241 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 241 Y C 0.369 176.223 175.900 -0.076 0.000 1.039 241 Y CA -0.547 57.469 58.100 -0.139 0.000 1.109 241 Y CB 2.048 40.387 38.460 -0.201 0.000 1.201 241 Y HN -0.322 nan 8.280 nan 0.000 0.458 242 T N 1.630 116.234 114.554 0.083 0.000 2.908 242 T HA 0.736 5.086 4.350 0.000 0.000 0.290 242 T C -0.078 174.640 174.700 0.031 0.000 1.034 242 T CA 0.205 62.328 62.100 0.038 0.000 1.010 242 T CB 1.433 70.305 68.868 0.007 0.000 1.068 242 T HN 1.099 nan 8.240 nan 0.000 0.481 243 G N 1.550 110.359 108.800 0.015 0.000 2.409 243 G HA2 -0.042 3.918 3.960 0.000 0.000 0.421 243 G HA3 -0.042 3.918 3.960 0.000 0.000 0.421 243 G C -0.263 174.634 174.900 -0.005 0.000 1.259 243 G CA -0.599 44.503 45.100 0.002 0.000 1.011 243 G HN 0.823 nan 8.290 nan 0.000 0.497 244 T N 2.805 117.350 114.554 -0.014 0.000 2.903 244 T HA 0.376 4.726 4.350 0.000 0.000 0.314 244 T C -0.850 173.834 174.700 -0.026 0.000 1.078 244 T CA 0.376 62.464 62.100 -0.021 0.000 1.114 244 T CB 1.102 69.954 68.868 -0.025 0.000 0.987 244 T HN 0.343 nan 8.240 nan 0.000 0.548 245 P HA -0.169 nan 4.420 nan 0.000 0.216 245 P C 1.440 178.724 177.300 -0.027 0.000 1.157 245 P CA 1.162 64.235 63.100 -0.046 0.000 0.880 245 P CB 0.170 31.836 31.700 -0.056 0.000 0.791 246 E N -0.155 120.053 120.200 0.014 0.000 2.077 246 E HA -0.219 4.131 4.350 0.000 0.000 0.193 246 E C 1.840 178.454 176.600 0.024 0.000 0.989 246 E CA 1.176 57.629 56.400 0.089 0.000 0.800 246 E CB -0.254 29.449 29.700 0.005 0.000 0.746 246 E HN 0.290 nan 8.360 nan 0.000 0.452 247 E N 0.235 120.417 120.200 -0.031 0.000 2.106 247 E HA -0.117 4.233 4.350 0.000 0.000 0.192 247 E C 0.944 177.505 176.600 -0.064 0.000 0.984 247 E CA 0.499 56.872 56.400 -0.045 0.000 0.806 247 E CB 0.029 29.709 29.700 -0.033 0.000 0.750 247 E HN 0.147 nan 8.360 nan 0.000 0.458 254 A N 0.496 123.366 122.820 0.083 0.000 2.186 254 A HA -0.115 4.205 4.320 0.000 0.000 0.219 254 A C 1.477 179.161 177.584 0.165 0.000 1.159 254 A CA 2.202 54.308 52.037 0.115 0.000 0.680 254 A CB -0.792 18.256 19.000 0.080 0.000 0.787 254 A HN 0.515 nan 8.150 nan 0.000 0.467 255 N N -0.621 118.214 118.700 0.224 0.000 2.270 255 N HA 0.111 4.851 4.740 0.000 0.000 0.198 255 N C -0.361 175.415 175.510 0.444 0.000 1.117 255 N CA 0.193 53.447 53.050 0.341 0.000 0.845 255 N CB 0.237 39.005 38.487 0.469 0.000 0.980 255 N HN 0.406 nan 8.380 nan 0.000 0.486 256 E N -1.141 119.278 120.200 0.365 0.000 2.207 256 E HA 0.399 4.749 4.350 0.000 0.000 0.250 256 E C 1.173 177.921 176.600 0.247 0.000 0.890 256 E CA -0.612 56.006 56.400 0.364 0.000 0.749 256 E CB 0.400 30.321 29.700 0.368 0.000 1.193 256 E HN 0.112 nan 8.360 nan 0.000 0.423 257 G N 3.122 112.041 108.800 0.198 0.000 2.556 257 G HA2 -0.397 3.563 3.960 0.000 0.000 0.220 257 G HA3 -0.397 3.563 3.960 0.000 0.000 0.220 257 G C 1.336 176.327 174.900 0.153 0.000 1.156 257 G CA 1.524 46.712 45.100 0.146 0.000 0.766 257 G HN 0.749 nan 8.290 nan 0.000 0.583 258 H N 0.872 119.998 119.070 0.093 0.000 2.489 258 H HA 0.058 4.614 4.556 0.000 0.000 0.293 258 H C 2.210 177.586 175.328 0.080 0.000 1.066 258 H CA 1.632 57.725 56.048 0.076 0.000 1.305 258 H CB -0.030 29.781 29.762 0.082 0.000 1.386 258 H HN 0.537 nan 8.280 nan 0.000 0.551 259 I N -4.542 116.106 120.570 0.129 0.000 4.439 259 I HA 0.477 4.647 4.170 0.000 0.000 0.331 259 I C 1.983 178.189 176.117 0.149 0.000 1.345 259 I CA 0.386 61.761 61.300 0.126 0.000 1.193 259 I CB 0.096 38.326 38.000 0.384 0.000 1.221 259 I HN 0.142 nan 8.210 nan 0.000 0.429 260 A N 2.149 125.052 122.820 0.138 0.000 1.869 260 A HA -0.302 4.018 4.320 0.000 0.000 0.218 260 A C 2.243 179.873 177.584 0.078 0.000 1.203 260 A CA 2.705 54.819 52.037 0.129 0.000 0.638 260 A CB -0.730 18.337 19.000 0.112 0.000 0.831 260 A HN 0.543 nan 8.150 nan 0.000 0.450 261 E N -0.394 119.816 120.200 0.018 0.000 2.208 261 E HA -0.122 4.228 4.350 0.000 0.000 0.193 261 E C 2.073 178.632 176.600 -0.068 0.000 0.988 261 E CA 1.126 57.517 56.400 -0.015 0.000 0.828 261 E CB -0.279 29.405 29.700 -0.028 0.000 0.763 261 E HN 0.583 nan 8.360 nan 0.000 0.478 262 R N -1.038 119.369 120.500 -0.155 0.000 2.080 262 R HA -0.126 4.214 4.340 0.000 0.000 0.236 262 R C 1.156 177.253 176.300 -0.339 0.000 1.137 262 R CA 1.779 57.661 56.100 -0.363 0.000 0.943 262 R CB -0.276 29.615 30.300 -0.681 0.000 0.846 262 R HN 0.224 nan 8.270 nan 0.000 0.431 263 F N 0.597 120.564 119.950 0.027 0.000 2.721 263 F HA 0.271 4.798 4.527 0.000 0.000 0.301 263 F C 0.496 176.336 175.800 0.067 0.000 1.096 263 F CA -0.268 57.769 58.000 0.060 0.000 1.308 263 F CB 0.095 39.142 39.000 0.079 0.000 1.086 263 F HN -0.118 nan 8.300 nan 0.000 0.587 264 K N 1.139 121.644 120.400 0.175 0.000 2.437 264 K HA 0.018 4.338 4.320 0.000 0.000 0.277 264 K C 0.674 177.307 176.600 0.055 0.000 1.073 264 K CA 1.045 57.391 56.287 0.098 0.000 1.105 264 K CB 0.099 32.633 32.500 0.056 0.000 0.881 264 K HN 0.266 nan 8.250 nan 0.000 0.475 265 S N 1.226 116.935 115.700 0.015 0.000 2.765 265 S HA -0.101 4.369 4.470 0.000 0.000 0.266 265 S C -0.491 174.099 174.600 -0.017 0.000 1.302 265 S CA 1.098 59.281 58.200 -0.028 0.000 1.274 265 S CB -0.932 62.258 63.200 -0.016 0.000 1.559 265 S HN 0.817 nan 8.310 nan 0.000 0.658 266 E N 1.936 122.167 120.200 0.052 0.000 2.343 266 E HA 0.319 4.669 4.350 0.000 0.000 0.269 266 E C 0.490 177.126 176.600 0.060 0.000 1.047 266 E CA -0.306 56.154 56.400 0.100 0.000 0.874 266 E CB 0.470 30.304 29.700 0.223 0.000 1.033 266 E HN 0.601 nan 8.360 nan 0.000 0.409 267 E N 1.962 122.204 120.200 0.069 0.000 2.398 267 E HA 0.063 4.413 4.350 0.000 0.000 0.263 267 E C -0.837 175.916 176.600 0.254 0.000 1.046 267 E CA -0.298 56.126 56.400 0.040 0.000 0.908 267 E CB 0.427 30.156 29.700 0.048 0.000 0.963 267 E HN 0.118 nan 8.360 nan 0.000 0.431 268 F N 3.883 123.790 119.950 -0.071 0.000 2.404 268 F HA 0.153 4.680 4.527 -0.000 0.000 0.339 268 F C 1.076 176.792 175.800 -0.140 0.000 1.105 268 F CA -1.141 56.767 58.000 -0.153 0.000 1.087 268 F CB 1.097 39.966 39.000 -0.219 0.000 1.143 268 F HN 0.506 nan 8.300 nan 0.000 0.491 269 L N 2.602 123.823 121.223 -0.004 0.000 2.217 269 L HA -0.027 4.313 4.340 0.000 0.000 0.211 269 L C 0.060 176.994 176.870 0.107 0.000 1.107 269 L CA 1.321 56.200 54.840 0.065 0.000 0.783 269 L CB -0.939 41.229 42.059 0.181 0.000 0.919 269 L HN 0.563 nan 8.230 nan 0.000 0.442 270 F N -2.844 117.109 119.950 0.005 0.000 2.668 270 F HA 0.456 4.983 4.527 0.000 0.000 0.309 270 F C 0.188 175.948 175.800 -0.065 0.000 1.117 270 F CA -1.782 56.174 58.000 -0.073 0.000 0.951 270 F CB 0.692 39.572 39.000 -0.200 0.000 1.323 270 F HN -0.197 nan 8.300 nan 0.000 0.451 271 E N 2.807 123.080 120.200 0.121 0.000 2.558 271 E HA 0.142 4.492 4.350 0.000 0.000 0.255 271 E C -2.324 174.257 176.600 -0.032 0.000 0.968 271 E CA -1.450 54.971 56.400 0.036 0.000 0.939 271 E CB 0.417 30.128 29.700 0.018 0.000 0.921 271 E HN 0.307 nan 8.360 nan 0.000 0.477 272 P HA -0.042 nan 4.420 nan 0.000 0.265 272 P C -1.033 176.072 177.300 -0.326 0.000 1.187 272 P CA 0.661 63.567 63.100 -0.324 0.000 0.766 272 P CB 0.487 32.008 31.700 -0.297 0.000 0.820 273 R N 1.266 121.389 120.500 -0.628 0.000 2.664 273 R HA 0.584 4.924 4.340 0.000 0.000 0.286 273 R C -0.301 175.760 176.300 -0.398 0.000 0.967 273 R CA -0.663 55.116 56.100 -0.535 0.000 0.933 273 R CB 1.271 31.205 30.300 -0.610 0.000 1.146 273 R HN 0.323 nan 8.270 nan 0.000 0.468 274 T N 3.325 117.796 114.554 -0.137 0.000 2.794 274 T HA 0.496 4.846 4.350 0.000 0.000 0.280 274 T C 0.121 174.874 174.700 0.089 0.000 0.987 274 T CA -0.468 61.619 62.100 -0.021 0.000 0.993 274 T CB 0.702 69.537 68.868 -0.056 0.000 0.939 274 T HN 0.307 nan 8.240 nan 0.000 0.449 275 I N 2.372 123.057 120.570 0.192 0.000 2.530 275 I HA 0.570 4.740 4.170 0.000 0.000 0.297 275 I C 0.007 176.238 176.117 0.190 0.000 1.011 275 I CA -0.876 60.561 61.300 0.228 0.000 1.107 275 I CB 2.291 40.499 38.000 0.347 0.000 1.285 275 I HN 0.529 nan 8.210 nan 0.000 0.436 276 E N 2.499 122.790 120.200 0.152 0.000 2.317 276 E HA 0.520 4.870 4.350 0.000 0.000 0.270 276 E C 0.110 176.737 176.600 0.044 0.000 0.885 276 E CA -0.493 55.945 56.400 0.064 0.000 0.760 276 E CB 1.998 31.698 29.700 0.000 0.000 1.227 276 E HN 0.820 nan 8.360 nan 0.000 0.434 277 G N 3.060 111.796 108.800 -0.106 0.000 2.366 277 G HA2 -0.325 3.635 3.960 0.000 0.000 0.299 277 G HA3 -0.325 3.635 3.960 0.000 0.000 0.299 277 G C 0.309 175.168 174.900 -0.068 0.000 1.020 277 G CA 1.183 46.191 45.100 -0.154 0.000 1.026 277 G HN 0.615 nan 8.290 nan 0.000 0.512 278 Y N -2.272 118.169 120.300 0.236 0.000 2.421 278 Y HA 0.439 4.989 4.550 0.000 0.000 0.292 278 Y C 1.784 177.932 175.900 0.414 0.000 1.136 278 Y CA -0.349 57.961 58.100 0.349 0.000 1.255 278 Y CB -0.472 38.270 38.460 0.471 0.000 0.991 278 Y HN 0.828 nan 8.280 nan 0.000 0.552 279 A N 1.616 124.595 122.820 0.265 0.000 2.396 279 A HA 0.521 4.841 4.320 0.000 0.000 0.279 279 A C -0.651 177.055 177.584 0.204 0.000 1.165 279 A CA -0.280 51.934 52.037 0.295 0.000 0.824 279 A CB -0.501 18.601 19.000 0.170 0.000 1.100 279 A HN 0.454 nan 8.150 nan 0.000 0.516 280 I N 1.665 122.368 120.570 0.222 0.000 2.913 280 I HA 0.619 4.789 4.170 0.000 0.000 0.302 280 I C -0.119 176.069 176.117 0.118 0.000 1.246 280 I CA 0.074 61.459 61.300 0.141 0.000 1.010 280 I CB 2.278 40.352 38.000 0.124 0.000 1.259 280 I HN 0.577 nan 8.210 nan 0.000 0.434 281 S N 4.093 119.840 115.700 0.078 0.000 2.726 281 S HA 0.990 5.460 4.470 0.000 0.000 0.308 281 S C -0.919 173.714 174.600 0.054 0.000 1.115 281 S CA 0.040 58.276 58.200 0.060 0.000 0.965 281 S CB 1.481 64.703 63.200 0.037 0.000 1.145 281 S HN 1.065 nan 8.310 nan 0.000 0.532 282 A N 0.787 123.639 122.820 0.053 0.000 2.423 282 A HA 0.678 4.998 4.320 0.000 0.000 0.304 282 A C 0.942 178.554 177.584 0.046 0.000 1.104 282 A CA -0.003 52.065 52.037 0.052 0.000 0.757 282 A CB 1.148 20.187 19.000 0.064 0.000 1.313 282 A HN 1.216 nan 8.150 nan 0.000 0.423 283 S N 1.090 116.812 115.700 0.037 0.000 2.343 283 S HA -0.067 4.403 4.470 0.000 0.000 0.212 283 S C 0.807 175.421 174.600 0.025 0.000 1.033 283 S CA 1.479 59.694 58.200 0.025 0.000 1.004 283 S CB -0.669 62.541 63.200 0.017 0.000 0.977 283 S HN 0.907 nan 8.310 nan 0.000 0.427 284 K N -0.315 120.093 120.400 0.013 0.000 2.166 284 K HA 0.607 4.927 4.320 0.000 0.000 0.245 284 K C -0.361 176.279 176.600 0.066 0.000 0.967 284 K CA -0.903 55.379 56.287 -0.010 0.000 0.863 284 K CB 1.201 33.603 32.500 -0.163 0.000 1.107 284 K HN 0.120 nan 8.250 nan 0.000 0.436 285 L N 0.367 121.676 121.223 0.143 0.000 2.590 285 L HA 0.229 4.569 4.340 0.000 0.000 0.227 285 L C -0.269 176.730 176.870 0.215 0.000 1.099 285 L CA 0.448 55.449 54.840 0.268 0.000 0.872 285 L CB -0.720 41.601 42.059 0.437 0.000 1.088 285 L HN 0.801 nan 8.230 nan 0.000 0.479 286 Y N -3.110 117.066 120.300 -0.207 0.000 2.728 286 Y HA 0.844 5.394 4.550 0.000 0.000 0.330 286 Y C -0.035 175.172 175.900 -1.155 0.000 1.234 286 Y CA -1.132 56.494 58.100 -0.789 0.000 1.070 286 Y CB 0.753 38.700 38.460 -0.856 0.000 1.300 286 Y HN -0.201 nan 8.280 nan 0.000 0.467 287 G N -0.456 107.201 108.800 -1.905 0.000 2.494 287 G HA2 0.278 4.238 3.960 0.000 0.000 0.308 287 G HA3 0.278 4.238 3.960 0.000 0.000 0.308 287 G C -2.070 172.135 174.900 -1.158 0.000 1.263 287 G CA -0.992 43.178 45.100 -1.549 0.000 0.840 287 G HN 0.564 nan 8.290 nan 0.000 0.479 288 D N 0.792 120.735 120.400 -0.762 0.000 2.346 288 D HA 0.444 5.084 4.640 0.000 0.000 0.260 288 D C 1.256 177.273 176.300 -0.471 0.000 1.252 288 D CA 1.662 55.370 54.000 -0.487 0.000 0.895 288 D CB 0.788 41.421 40.800 -0.279 0.000 1.097 288 D HN 1.492 nan 8.370 nan 0.000 0.489 289 G N 2.351 110.896 108.800 -0.424 0.000 2.157 289 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 289 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 289 G C 0.095 174.467 174.900 -0.880 0.000 0.979 289 G CA 0.375 45.285 45.100 -0.317 0.000 0.650 289 G HN 0.576 nan 8.290 nan 0.000 0.529 290 F N -2.152 117.117 119.950 -1.136 0.000 2.678 290 F HA 0.807 5.334 4.527 0.000 0.000 0.308 290 F C -1.169 174.137 175.800 -0.823 0.000 1.118 290 F CA -1.288 56.053 58.000 -1.097 0.000 0.959 290 F CB 1.623 40.287 39.000 -0.560 0.000 1.305 290 F HN 0.587 nan 8.300 nan 0.000 0.443 291 V N 3.778 123.460 119.914 -0.386 0.000 2.971 291 V HA 0.658 4.778 4.120 0.000 0.000 0.309 291 V C -1.405 174.658 176.094 -0.052 0.000 1.130 291 V CA -0.994 61.081 62.300 -0.376 0.000 0.964 291 V CB 2.339 33.751 31.823 -0.684 0.000 1.029 291 V HN 0.911 nan 8.190 nan 0.000 0.427 292 L N 5.299 126.554 121.223 0.054 0.000 2.325 292 L HA 0.830 5.170 4.340 0.000 0.000 0.279 292 L C 0.359 177.365 176.870 0.226 0.000 1.054 292 L CA -0.259 54.656 54.840 0.126 0.000 0.804 292 L CB 1.751 43.900 42.059 0.151 0.000 1.200 292 L HN 0.854 nan 8.230 nan 0.000 0.436 293 T N -1.595 113.073 114.554 0.190 0.000 2.864 293 T HA 0.756 5.106 4.350 0.000 0.000 0.289 293 T C 0.490 175.285 174.700 0.159 0.000 1.082 293 T CA -0.125 62.127 62.100 0.252 0.000 1.009 293 T CB 1.593 70.588 68.868 0.212 0.000 1.234 293 T HN 0.985 nan 8.240 nan 0.000 0.526 294 G N 1.583 110.478 108.800 0.158 0.000 2.652 294 G HA2 -0.349 3.611 3.960 0.000 0.000 0.318 294 G HA3 -0.349 3.611 3.960 0.000 0.000 0.318 294 G C 0.527 175.449 174.900 0.036 0.000 1.295 294 G CA 0.606 45.764 45.100 0.098 0.000 0.999 294 G HN 0.981 nan 8.290 nan 0.000 0.548 295 N N 1.764 120.424 118.700 -0.066 0.000 2.268 295 N HA 0.325 5.065 4.740 0.000 0.000 0.204 295 N C 1.729 177.151 175.510 -0.146 0.000 1.124 295 N CA 0.529 53.469 53.050 -0.183 0.000 0.838 295 N CB 0.279 38.455 38.487 -0.519 0.000 0.994 295 N HN 0.652 nan 8.380 nan 0.000 0.489 296 A N 0.040 122.832 122.820 -0.046 0.000 2.251 296 A HA 0.096 4.416 4.320 0.000 0.000 0.209 296 A C 1.725 179.329 177.584 0.034 0.000 1.187 296 A CA 0.515 52.548 52.037 -0.007 0.000 0.823 296 A CB 0.026 19.032 19.000 0.009 0.000 0.846 296 A HN 0.090 nan 8.150 nan 0.000 0.486 297 T N -1.240 113.346 114.554 0.054 0.000 3.608 297 T HA 0.232 4.582 4.350 0.000 0.000 0.213 297 T C 0.095 174.837 174.700 0.070 0.000 0.897 297 T CA 0.095 62.249 62.100 0.091 0.000 1.533 297 T CB 0.113 69.060 68.868 0.131 0.000 1.504 297 T HN 0.220 nan 8.240 nan 0.000 0.446 298 E N 0.226 120.462 120.200 0.060 0.000 2.291 298 E HA 0.486 4.836 4.350 0.000 0.000 0.276 298 E C -2.146 174.527 176.600 0.122 0.000 0.896 298 E CA -0.564 55.875 56.400 0.065 0.000 0.774 298 E CB 2.174 31.879 29.700 0.009 0.000 1.227 298 E HN 0.202 nan 8.360 nan 0.000 0.413 299 F N 4.313 124.261 119.950 -0.003 0.000 2.508 299 F HA 0.438 4.965 4.527 0.000 0.000 0.325 299 F C -0.023 175.863 175.800 0.143 0.000 1.090 299 F CA -0.651 57.366 58.000 0.029 0.000 0.945 299 F CB 0.948 39.969 39.000 0.035 0.000 1.156 299 F HN 0.467 nan 8.300 nan 0.000 0.463 300 L N 1.261 122.121 121.223 -0.605 0.000 2.639 300 L HA 0.399 4.739 4.340 0.000 0.000 0.183 300 L C -0.751 175.660 176.870 -0.765 0.000 1.308 300 L CA 0.019 54.638 54.840 -0.368 0.000 0.875 300 L CB 0.059 42.045 42.059 -0.123 0.000 1.189 300 L HN 0.559 nan 8.230 nan 0.000 0.523 301 D N -1.850 118.015 120.400 -0.891 0.000 2.746 301 D HA 0.137 4.777 4.640 0.000 0.000 0.211 301 D C -2.301 173.796 176.300 -0.337 0.000 1.242 301 D CA -0.742 52.964 54.000 -0.491 0.000 0.790 301 D CB 1.836 42.410 40.800 -0.376 0.000 1.744 301 D HN -0.101 nan 8.370 nan 0.000 0.520 302 P HA 0.101 nan 4.420 nan 0.000 0.247 302 P C 0.163 177.422 177.300 -0.068 0.000 1.225 302 P CA 0.251 63.383 63.100 0.054 0.000 0.768 302 P CB -0.247 31.527 31.700 0.123 0.000 1.020 303 I N -0.872 119.353 120.570 -0.574 0.000 2.648 303 I HA 0.008 4.178 4.170 0.000 0.000 0.284 303 I C 0.788 176.275 176.117 -1.050 0.000 1.153 303 I CA -0.153 60.224 61.300 -1.539 0.000 1.426 303 I CB -0.627 35.805 38.000 -2.613 0.000 1.381 303 I HN -0.138 nan 8.210 nan 0.000 0.571 304 F N 2.302 122.070 119.950 -0.303 0.000 2.544 304 F HA -0.283 4.244 4.527 0.000 0.000 0.389 304 F C 1.185 176.856 175.800 -0.215 0.000 0.588 304 F CA 0.502 58.426 58.000 -0.128 0.000 1.461 304 F CB -2.582 36.408 39.000 -0.017 0.000 1.995 304 F HN 0.580 nan 8.300 nan 0.000 0.282 305 S N -0.153 115.473 115.700 -0.123 0.000 3.405 305 S HA -0.170 4.300 4.470 0.000 0.000 0.373 305 S C 1.117 175.607 174.600 -0.183 0.000 0.939 305 S CA 0.809 58.927 58.200 -0.137 0.000 1.295 305 S CB -1.214 61.914 63.200 -0.119 0.000 0.919 305 S HN 1.080 nan 8.310 nan 0.000 0.535 306 S N -0.612 114.955 115.700 -0.223 0.000 2.524 306 S HA 0.302 4.772 4.470 0.000 0.000 0.215 306 S C 1.943 176.521 174.600 -0.037 0.000 0.986 306 S CA 0.327 58.328 58.200 -0.330 0.000 0.911 306 S CB 0.266 63.034 63.200 -0.719 0.000 0.805 306 S HN 0.782 nan 8.310 nan 0.000 0.501 307 G N 2.527 111.378 108.800 0.085 0.000 2.511 307 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 307 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 307 G C 1.700 176.644 174.900 0.072 0.000 1.218 307 G CA 0.957 46.150 45.100 0.156 0.000 0.788 307 G HN 0.740 nan 8.290 nan 0.000 0.560 308 A N -0.068 122.733 122.820 -0.031 0.000 1.917 308 A HA -0.082 4.238 4.320 0.000 0.000 0.219 308 A C 2.531 180.122 177.584 0.013 0.000 1.182 308 A CA 2.697 54.721 52.037 -0.021 0.000 0.633 308 A CB -1.081 17.862 19.000 -0.095 0.000 0.819 308 A HN 0.351 nan 8.150 nan 0.000 0.448 309 T N -0.757 113.769 114.554 -0.047 0.000 2.708 309 T HA -0.103 4.247 4.350 0.000 0.000 0.266 309 T C 1.537 176.224 174.700 -0.021 0.000 1.037 309 T CA 1.579 63.638 62.100 -0.069 0.000 1.146 309 T CB -0.409 68.338 68.868 -0.202 0.000 0.865 309 T HN 0.385 nan 8.240 nan 0.000 0.435 310 F N 2.009 121.996 119.950 0.063 0.000 2.134 310 F HA 0.178 4.705 4.527 0.000 0.000 0.299 310 F C 1.921 177.759 175.800 0.065 0.000 1.097 310 F CA -0.026 58.040 58.000 0.110 0.000 1.264 310 F CB -1.126 37.938 39.000 0.107 0.000 1.001 310 F HN 0.100 nan 8.300 nan 0.000 0.479 314 S N -0.239 115.503 115.700 0.070 0.000 2.406 314 S HA 0.133 4.603 4.470 0.000 0.000 0.224 314 S C 2.117 176.880 174.600 0.272 0.000 1.030 314 S CA 0.877 59.228 58.200 0.252 0.000 0.958 314 S CB -0.343 63.052 63.200 0.324 0.000 0.811 314 S HN 0.325 nan 8.310 nan 0.000 0.489 315 G N 1.648 110.525 108.800 0.129 0.000 2.446 315 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 315 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 315 G C 1.635 176.567 174.900 0.053 0.000 1.168 315 G CA 1.173 46.332 45.100 0.098 0.000 0.771 315 G HN 0.590 nan 8.290 nan 0.000 0.551 316 S N 0.073 115.745 115.700 -0.047 0.000 2.351 316 S HA -0.135 4.335 4.470 0.000 0.000 0.220 316 S C 2.397 176.982 174.600 -0.026 0.000 1.035 316 S CA 1.805 59.960 58.200 -0.076 0.000 1.031 316 S CB -0.283 62.780 63.200 -0.229 0.000 0.928 316 S HN 0.221 nan 8.310 nan 0.000 0.433 317 K N 0.399 120.792 120.400 -0.012 0.000 2.147 317 K HA -0.005 4.315 4.320 0.000 0.000 0.205 317 K C 2.186 178.876 176.600 0.149 0.000 1.049 317 K CA 1.131 57.437 56.287 0.032 0.000 0.936 317 K CB -1.043 31.454 32.500 -0.006 0.000 0.722 317 K HN 0.539 nan 8.250 nan 0.000 0.446 318 G N 0.472 109.401 108.800 0.216 0.000 2.394 318 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 318 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 318 G C 1.661 176.619 174.900 0.098 0.000 1.176 318 G CA 0.916 46.088 45.100 0.120 0.000 0.786 318 G HN 0.389 nan 8.290 nan 0.000 0.533 319 G N 1.093 109.936 108.800 0.071 0.000 2.553 319 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 319 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 319 G C 1.806 176.699 174.900 -0.012 0.000 1.195 319 G CA 1.327 46.450 45.100 0.040 0.000 0.779 319 G HN 0.474 nan 8.290 nan 0.000 0.577 320 K N -0.135 120.247 120.400 -0.030 0.000 2.063 320 K HA 0.008 4.328 4.320 0.000 0.000 0.208 320 K C 2.588 179.105 176.600 -0.137 0.000 1.048 320 K CA 1.030 57.275 56.287 -0.070 0.000 0.928 320 K CB -0.299 32.155 32.500 -0.077 0.000 0.713 320 K HN 0.289 nan 8.250 nan 0.000 0.442 321 L N 0.268 121.373 121.223 -0.197 0.000 2.109 321 L HA -0.112 4.228 4.340 0.000 0.000 0.207 321 L C 2.586 179.263 176.870 -0.323 0.000 1.086 321 L CA 0.811 55.409 54.840 -0.403 0.000 0.760 321 L CB -0.564 40.987 42.059 -0.846 0.000 0.910 321 L HN 0.183 nan 8.230 nan 0.000 0.437 322 A N 0.061 122.758 122.820 -0.205 0.000 1.892 322 A HA -0.208 4.112 4.320 0.000 0.000 0.218 322 A C 2.349 179.758 177.584 -0.293 0.000 1.188 322 A CA 2.208 53.993 52.037 -0.420 0.000 0.631 322 A CB -0.982 17.812 19.000 -0.343 0.000 0.822 322 A HN 0.200 nan 8.150 nan 0.000 0.447 323 V N -0.023 119.762 119.914 -0.215 0.000 2.287 323 V HA -0.304 3.816 4.120 0.000 0.000 0.248 323 V C 2.760 178.734 176.094 -0.199 0.000 1.053 323 V CA 2.141 64.313 62.300 -0.215 0.000 1.027 323 V CB -0.833 30.964 31.823 -0.043 0.000 0.646 323 V HN 0.568 nan 8.190 nan 0.000 0.447 324 Q N -0.880 118.826 119.800 -0.157 0.000 2.096 324 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 324 Q C 2.147 178.074 176.000 -0.121 0.000 0.982 324 Q CA 2.126 57.849 55.803 -0.134 0.000 0.850 324 Q CB -0.642 27.990 28.738 -0.176 0.000 0.901 324 Q HN 0.694 nan 8.270 nan 0.000 0.422 325 F N 1.270 121.053 119.950 -0.278 0.000 2.102 325 F HA -0.175 4.352 4.527 0.000 0.000 0.298 325 F C 2.005 177.678 175.800 -0.212 0.000 1.105 325 F CA 1.140 59.010 58.000 -0.216 0.000 1.239 325 F CB -0.416 38.443 39.000 -0.235 0.000 0.991 325 F HN -0.024 nan 8.300 nan 0.000 0.474 326 L N 0.141 121.040 121.223 -0.539 0.000 2.131 326 L HA -0.215 4.125 4.340 0.000 0.000 0.210 326 L C 2.351 178.958 176.870 -0.438 0.000 1.092 326 L CA 1.465 55.874 54.840 -0.718 0.000 0.759 326 L CB -0.691 40.662 42.059 -1.176 0.000 0.903 326 L HN 0.088 nan 8.230 nan 0.000 0.435 327 K N -0.395 119.855 120.400 -0.250 0.000 2.366 327 K HA 0.037 4.357 4.320 0.000 0.000 0.198 327 K C 1.289 177.844 176.600 -0.075 0.000 1.044 327 K CA 0.675 56.950 56.287 -0.020 0.000 0.973 327 K CB 0.199 32.720 32.500 0.035 0.000 0.767 327 K HN 0.435 nan 8.250 nan 0.000 0.475 328 G N 1.180 109.880 108.800 -0.167 0.000 2.179 328 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 328 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 328 G C -0.336 174.520 174.900 -0.074 0.000 0.990 328 G CA -0.369 44.654 45.100 -0.129 0.000 0.646 328 G HN 0.152 nan 8.290 nan 0.000 0.517 329 E N 0.774 120.932 120.200 -0.070 0.000 2.373 329 E HA 0.363 4.713 4.350 0.000 0.000 0.263 329 E C 0.345 176.930 176.600 -0.025 0.000 1.073 329 E CA -0.373 55.997 56.400 -0.050 0.000 0.894 329 E CB 1.064 30.724 29.700 -0.066 0.000 1.008 329 E HN 0.586 nan 8.360 nan 0.000 0.420 330 E N 1.314 121.498 120.200 -0.027 0.000 2.229 330 E HA 0.258 4.608 4.350 0.000 0.000 0.283 330 E C -1.075 175.476 176.600 -0.082 0.000 1.030 330 E CA -0.447 55.946 56.400 -0.011 0.000 0.836 330 E CB 0.846 30.543 29.700 -0.005 0.000 1.068 330 E HN 0.073 nan 8.360 nan 0.000 0.401 331 V N 5.015 124.858 119.914 -0.118 0.000 2.435 331 V HA 0.157 4.277 4.120 0.000 0.000 0.290 331 V C 0.139 176.031 176.094 -0.336 0.000 1.030 331 V CA -0.956 61.130 62.300 -0.357 0.000 0.881 331 V CB 1.535 32.923 31.823 -0.725 0.000 0.983 331 V HN 0.645 nan 8.190 nan 0.000 0.445 332 N N 3.449 121.951 118.700 -0.330 0.000 2.767 332 N HA 0.142 4.882 4.740 0.000 0.000 0.238 332 N C 0.560 175.888 175.510 -0.303 0.000 1.083 332 N CA -0.266 52.654 53.050 -0.218 0.000 0.964 332 N CB 0.340 38.758 38.487 -0.115 0.000 1.252 332 N HN 0.709 nan 8.380 nan 0.000 0.512 333 W N 1.603 122.688 121.300 -0.359 0.000 2.338 333 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 333 W C 2.131 178.377 176.519 -0.455 0.000 1.212 333 W CA 0.848 57.832 57.345 -0.601 0.000 1.264 333 W CB 0.018 28.637 29.460 -1.401 0.000 1.142 333 W HN 0.523 nan 8.180 nan 0.000 0.512 334 E N 1.095 121.198 120.200 -0.162 0.000 2.118 334 E HA -0.253 4.097 4.350 0.000 0.000 0.195 334 E C 1.957 178.597 176.600 0.066 0.000 0.992 334 E CA 2.051 58.488 56.400 0.062 0.000 0.804 334 E CB -0.242 29.551 29.700 0.154 0.000 0.741 334 E HN 0.260 nan 8.360 nan 0.000 0.458 335 K N -0.595 119.814 120.400 0.015 0.000 2.099 335 K HA -0.055 4.265 4.320 0.000 0.000 0.203 335 K C 1.079 177.688 176.600 0.015 0.000 1.047 335 K CA 1.377 57.675 56.287 0.018 0.000 0.963 335 K CB 0.014 32.510 32.500 -0.007 0.000 0.759 335 K HN -0.012 nan 8.250 nan 0.000 0.451 336 D N -0.779 119.592 120.400 -0.048 0.000 2.348 336 D HA 0.022 4.662 4.640 0.000 0.000 0.211 336 D C 0.843 177.147 176.300 0.006 0.000 0.998 336 D CA 0.508 54.462 54.000 -0.077 0.000 0.873 336 D CB 0.343 41.017 40.800 -0.210 0.000 0.925 336 D HN 0.221 nan 8.370 nan 0.000 0.524 337 F N -0.573 119.342 119.950 -0.058 0.000 2.463 337 F HA 0.075 4.602 4.527 0.000 0.000 0.271 337 F C 1.835 177.728 175.800 0.154 0.000 0.888 337 F CA 0.198 58.233 58.000 0.059 0.000 1.149 337 F CB -0.279 38.839 39.000 0.197 0.000 1.071 337 F HN -0.268 nan 8.300 nan 0.000 0.802 338 V N 1.185 121.212 119.914 0.189 0.000 2.233 338 V HA -0.288 3.832 4.120 0.000 0.000 0.247 338 V C 2.192 178.316 176.094 0.051 0.000 1.050 338 V CA 2.527 64.893 62.300 0.111 0.000 1.010 338 V CB -0.801 31.168 31.823 0.242 0.000 0.637 338 V HN 0.356 nan 8.190 nan 0.000 0.444 339 E N -0.864 119.390 120.200 0.091 0.000 2.097 339 E HA -0.222 4.128 4.350 0.000 0.000 0.196 339 E C 1.302 177.979 176.600 0.129 0.000 1.000 339 E CA 1.288 57.746 56.400 0.098 0.000 0.804 339 E CB -0.183 29.574 29.700 0.095 0.000 0.740 339 E HN 0.759 nan 8.360 nan 0.000 0.454 344 G N 2.025 110.692 108.800 -0.222 0.000 2.433 344 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 344 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 344 G C 1.256 176.185 174.900 0.048 0.000 1.186 344 G CA 1.203 46.042 45.100 -0.436 0.000 0.779 344 G HN 0.333 nan 8.290 nan 0.000 0.543 345 I N 1.596 122.177 120.570 0.018 0.000 2.315 345 I HA -0.076 4.094 4.170 0.000 0.000 0.248 345 I C 2.142 178.237 176.117 -0.037 0.000 1.117 345 I CA 1.110 62.332 61.300 -0.130 0.000 1.404 345 I CB -0.836 36.992 38.000 -0.287 0.000 1.071 345 I HN 0.094 nan 8.210 nan 0.000 0.419 346 D N 0.608 120.958 120.400 -0.083 0.000 2.117 346 D HA -0.131 4.509 4.640 0.000 0.000 0.197 346 D C 2.186 178.228 176.300 -0.430 0.000 0.987 346 D CA 1.511 55.438 54.000 -0.121 0.000 0.829 346 D CB -0.246 40.548 40.800 -0.009 0.000 0.961 346 D HN 0.255 nan 8.370 nan 0.000 0.460 347 T N 0.372 114.557 114.554 -0.614 0.000 2.674 347 T HA -0.141 4.209 4.350 0.000 0.000 0.265 347 T C 1.831 176.295 174.700 -0.395 0.000 1.039 347 T CA 0.832 62.414 62.100 -0.863 0.000 1.150 347 T CB -0.564 67.882 68.868 -0.703 0.000 0.864 347 T HN 0.062 nan 8.240 nan 0.000 0.427 348 F N 1.443 121.282 119.950 -0.185 0.000 2.171 348 F HA -0.009 4.518 4.527 0.000 0.000 0.300 348 F C 2.581 178.471 175.800 0.149 0.000 1.090 348 F CA 0.936 58.909 58.000 -0.045 0.000 1.293 348 F CB -0.407 38.635 39.000 0.069 0.000 1.013 348 F HN 0.014 nan 8.300 nan 0.000 0.486 349 R N 0.064 120.749 120.500 0.307 0.000 2.083 349 R HA -0.172 4.168 4.340 0.000 0.000 0.237 349 R C 2.295 178.805 176.300 0.350 0.000 1.137 349 R CA 1.975 58.310 56.100 0.392 0.000 0.951 349 R CB -0.581 29.853 30.300 0.223 0.000 0.851 349 R HN 0.137 nan 8.270 nan 0.000 0.434 350 S N 0.165 115.988 115.700 0.206 0.000 2.370 350 S HA -0.127 4.343 4.470 0.000 0.000 0.226 350 S C 1.544 176.244 174.600 0.167 0.000 1.033 350 S CA 1.454 59.770 58.200 0.193 0.000 1.011 350 S CB -0.315 63.044 63.200 0.265 0.000 0.852 350 S HN 0.301 nan 8.310 nan 0.000 0.457 351 F N 1.139 121.099 119.950 0.017 0.000 2.234 351 F HA -0.039 4.488 4.527 0.000 0.000 0.299 351 F C 2.270 178.245 175.800 0.291 0.000 1.087 351 F CA 0.341 58.313 58.000 -0.046 0.000 1.340 351 F CB -0.737 37.974 39.000 -0.480 0.000 1.031 351 F HN 0.008 nan 8.300 nan 0.000 0.500 352 V N -0.763 119.519 119.914 0.614 0.000 2.307 352 V HA -0.287 3.833 4.120 0.000 0.000 0.245 352 V C 2.276 178.679 176.094 0.514 0.000 1.045 352 V CA 2.363 64.998 62.300 0.558 0.000 1.024 352 V CB -1.148 30.887 31.823 0.354 0.000 0.651 352 V HN 0.321 nan 8.190 nan 0.000 0.449 353 T N 0.530 115.355 114.554 0.451 0.000 2.720 353 T HA -0.167 4.183 4.350 0.000 0.000 0.268 353 T C 1.890 176.714 174.700 0.206 0.000 1.037 353 T CA 1.684 63.989 62.100 0.341 0.000 1.144 353 T CB -0.701 68.302 68.868 0.225 0.000 0.864 353 T HN 0.635 nan 8.240 nan 0.000 0.444 354 G N 0.224 109.088 108.800 0.106 0.000 2.422 354 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 354 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 354 G C 1.404 176.239 174.900 -0.108 0.000 1.146 354 G CA 0.447 45.509 45.100 -0.065 0.000 0.769 354 G HN 0.552 nan 8.290 nan 0.000 0.547 355 W N 0.767 121.954 121.300 -0.188 0.000 2.333 355 W HA -0.114 4.546 4.660 0.000 0.000 0.316 355 W C 1.561 177.744 176.519 -0.559 0.000 1.215 355 W CA 1.159 58.239 57.345 -0.443 0.000 1.278 355 W CB -0.299 28.895 29.460 -0.442 0.000 1.154 355 W HN 0.356 nan 8.180 nan 0.000 0.486 356 Y N 1.079 121.391 120.300 0.021 0.000 2.490 356 Y HA -0.056 4.494 4.550 0.000 0.000 0.281 356 Y C 1.347 177.189 175.900 -0.097 0.000 1.174 356 Y CA 1.231 59.322 58.100 -0.014 0.000 1.295 356 Y CB -0.427 38.138 38.460 0.175 0.000 1.062 356 Y HN 0.011 nan 8.280 nan 0.000 0.522 357 D N -2.338 118.037 120.400 -0.042 0.000 2.535 357 D HA 0.239 4.879 4.640 0.000 0.000 0.229 357 D C 1.679 177.903 176.300 -0.128 0.000 1.238 357 D CA 0.362 54.334 54.000 -0.047 0.000 0.824 357 D CB 0.153 40.956 40.800 0.005 0.000 1.045 357 D HN 0.203 nan 8.370 nan 0.000 0.500 358 G N 0.473 109.113 108.800 -0.266 0.000 2.320 358 G HA2 -0.439 3.521 3.960 0.000 0.000 0.242 358 G HA3 -0.439 3.521 3.960 0.000 0.000 0.242 358 G C 1.437 176.227 174.900 -0.183 0.000 1.033 358 G CA 1.195 46.169 45.100 -0.211 0.000 0.620 358 G HN 0.641 nan 8.290 nan 0.000 0.517 359 T N -0.236 114.209 114.554 -0.181 0.000 2.622 359 T HA -0.074 4.276 4.350 0.000 0.000 0.266 359 T C 2.313 176.883 174.700 -0.217 0.000 1.047 359 T CA 2.196 64.200 62.100 -0.160 0.000 1.159 359 T CB -0.367 68.411 68.868 -0.150 0.000 0.863 359 T HN 0.965 nan 8.240 nan 0.000 0.422 360 L N 1.219 122.235 121.223 -0.344 0.000 2.046 360 L HA -0.026 4.314 4.340 0.000 0.000 0.208 360 L C 2.572 179.107 176.870 -0.559 0.000 1.077 360 L CA 1.771 56.303 54.840 -0.513 0.000 0.747 360 L CB -0.983 40.708 42.059 -0.614 0.000 0.896 360 L HN 0.467 nan 8.230 nan 0.000 0.432 361 H N -1.137 117.608 119.070 -0.541 0.000 2.352 361 H HA -0.144 4.412 4.556 0.000 0.000 0.299 361 H C 2.098 177.390 175.328 -0.060 0.000 1.097 361 H CA 0.819 56.667 56.048 -0.334 0.000 1.311 361 H CB 0.041 29.680 29.762 -0.204 0.000 1.377 361 H HN 0.552 nan 8.280 nan 0.000 0.504 362 A N 0.556 123.418 122.820 0.070 0.000 1.969 362 A HA -0.092 4.228 4.320 0.000 0.000 0.218 362 A C 2.599 180.234 177.584 0.086 0.000 1.169 362 A CA 1.088 53.182 52.037 0.095 0.000 0.635 362 A CB -0.527 18.498 19.000 0.043 0.000 0.810 362 A HN 0.187 nan 8.150 nan 0.000 0.445 363 V N -1.049 118.885 119.914 0.034 0.000 2.307 363 V HA -0.190 3.930 4.120 0.000 0.000 0.245 363 V C 2.289 178.497 176.094 0.190 0.000 1.045 363 V CA 1.701 64.066 62.300 0.110 0.000 1.024 363 V CB -0.927 30.952 31.823 0.093 0.000 0.651 363 V HN 0.528 nan 8.190 nan 0.000 0.449 364 F N -0.435 119.412 119.950 -0.172 0.000 2.171 364 F HA -0.009 4.518 4.527 0.000 0.000 0.300 364 F C 1.677 177.190 175.800 -0.479 0.000 1.090 364 F CA 0.985 58.746 58.000 -0.398 0.000 1.293 364 F CB -0.590 37.877 39.000 -0.889 0.000 1.013 364 F HN 0.206 nan 8.300 nan 0.000 0.486 365 F N -0.722 119.363 119.950 0.226 0.000 2.791 365 F HA 0.493 5.020 4.527 0.000 0.000 0.308 365 F C 0.827 176.669 175.800 0.071 0.000 1.138 365 F CA -0.941 57.125 58.000 0.110 0.000 1.294 365 F CB -1.039 37.999 39.000 0.064 0.000 0.975 365 F HN -0.215 nan 8.300 nan 0.000 0.512 366 A N 0.798 123.733 122.820 0.191 0.000 2.386 366 A HA 0.232 4.552 4.320 0.000 0.000 0.248 366 A C 0.629 178.274 177.584 0.101 0.000 1.082 366 A CA -0.494 51.623 52.037 0.132 0.000 0.789 366 A CB 0.290 19.355 19.000 0.109 0.000 1.025 366 A HN 0.300 nan 8.150 nan 0.000 0.490 367 K N 1.908 122.353 120.400 0.075 0.000 2.412 367 K HA 0.009 4.329 4.320 0.000 0.000 0.281 367 K C -0.438 176.184 176.600 0.037 0.000 1.027 367 K CA 0.062 56.381 56.287 0.052 0.000 0.989 367 K CB -0.060 32.463 32.500 0.039 0.000 0.935 367 K HN 0.777 nan 8.250 nan 0.000 0.475 368 N N 3.102 121.817 118.700 0.025 0.000 2.608 368 N HA -0.112 4.628 4.740 0.000 0.000 0.273 368 N C -2.463 173.048 175.510 0.002 0.000 1.133 368 N CA 0.357 53.411 53.050 0.007 0.000 0.726 368 N CB -1.006 37.482 38.487 0.001 0.000 0.890 368 N HN 0.585 nan 8.380 nan 0.000 0.548 369 P HA 0.058 nan 4.420 nan 0.000 0.271 369 P C 0.001 177.285 177.300 -0.026 0.000 1.220 369 P CA 0.042 63.145 63.100 0.005 0.000 0.768 369 P CB 0.744 32.435 31.700 -0.015 0.000 0.848 370 D N 5.048 125.414 120.400 -0.057 0.000 2.487 370 D HA -0.041 4.599 4.640 0.000 0.000 0.243 370 D C -1.139 175.126 176.300 -0.059 0.000 1.154 370 D CA -1.403 52.503 54.000 -0.156 0.000 0.876 370 D CB 0.791 41.261 40.800 -0.550 0.000 1.161 370 D HN 0.216 nan 8.370 nan 0.000 0.478 371 P HA -0.106 nan 4.420 nan 0.000 0.221 371 P C 0.650 177.984 177.300 0.057 0.000 1.150 371 P CA 0.787 63.887 63.100 0.000 0.000 0.800 371 P CB 0.540 32.238 31.700 -0.004 0.000 0.787 372 D N -0.898 119.548 120.400 0.076 0.000 2.120 372 D HA -0.115 4.526 4.640 0.000 0.000 0.202 372 D C 2.061 178.522 176.300 0.269 0.000 0.972 372 D CA 0.894 54.998 54.000 0.174 0.000 0.837 372 D CB -0.766 40.145 40.800 0.185 0.000 0.989 372 D HN 0.387 nan 8.370 nan 0.000 0.469 373 H N 0.991 120.146 119.070 0.141 0.000 2.252 373 H HA -0.181 4.375 4.556 0.000 0.000 0.292 373 H C 2.183 177.486 175.328 -0.042 0.000 1.082 373 H CA 1.562 57.697 56.048 0.147 0.000 1.229 373 H CB 0.094 29.982 29.762 0.210 0.000 1.353 373 H HN -0.027 nan 8.280 nan 0.000 0.488 374 K N 1.330 121.837 120.400 0.178 0.000 2.127 374 K HA -0.140 4.180 4.320 0.000 0.000 0.208 374 K C 1.273 177.987 176.600 0.190 0.000 1.047 374 K CA 0.912 57.293 56.287 0.158 0.000 0.927 374 K CB 0.005 32.500 32.500 -0.008 0.000 0.716 374 K HN 0.060 nan 8.250 nan 0.000 0.450 378 C N 1.273 120.604 119.300 0.051 0.000 2.410 378 C HA -0.096 4.364 4.460 0.000 0.000 0.281 378 C C 2.913 178.006 174.990 0.172 0.000 1.318 378 C CA 2.156 61.296 59.018 0.203 0.000 1.776 378 C CB -0.763 27.237 27.740 0.434 0.000 1.942 378 C HN 0.537 nan 8.230 nan 0.000 0.508 379 S N -0.230 115.531 115.700 0.101 0.000 2.406 379 S HA -0.077 4.393 4.470 0.000 0.000 0.228 379 S C 1.783 176.368 174.600 -0.024 0.000 1.020 379 S CA 1.421 59.679 58.200 0.096 0.000 0.965 379 S CB -0.088 63.209 63.200 0.161 0.000 0.798 379 S HN 0.590 nan 8.310 nan 0.000 0.488 380 V N 2.041 121.821 119.914 -0.224 0.000 2.307 380 V HA -0.102 4.018 4.120 0.000 0.000 0.245 380 V C 2.105 177.923 176.094 -0.460 0.000 1.045 380 V CA 1.388 63.358 62.300 -0.549 0.000 1.024 380 V CB -0.615 30.604 31.823 -1.006 0.000 0.651 380 V HN 0.436 nan 8.190 nan 0.000 0.449 381 L N 0.292 121.363 121.223 -0.253 0.000 2.187 381 L HA -0.159 4.181 4.340 0.000 0.000 0.213 381 L C 2.333 179.308 176.870 0.175 0.000 1.100 381 L CA 1.428 56.297 54.840 0.049 0.000 0.765 381 L CB -0.584 41.536 42.059 0.102 0.000 0.904 381 L HN 0.381 nan 8.230 nan 0.000 0.437 382 A N -0.733 122.115 122.820 0.047 0.000 2.251 382 A HA 0.333 4.653 4.320 0.000 0.000 0.209 382 A C 1.720 179.233 177.584 -0.118 0.000 1.187 382 A CA 0.679 52.588 52.037 -0.215 0.000 0.823 382 A CB -0.307 18.530 19.000 -0.272 0.000 0.846 382 A HN 0.511 nan 8.150 nan 0.000 0.486 383 G N -2.214 106.570 108.800 -0.027 0.000 2.157 383 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 383 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 383 G C 0.041 174.759 174.900 -0.303 0.000 0.979 383 G CA 0.316 45.356 45.100 -0.100 0.000 0.650 383 G HN 0.463 nan 8.290 nan 0.000 0.529 384 Y N 1.057 121.301 120.300 -0.092 0.000 2.830 384 Y HA 0.385 4.935 4.550 0.000 0.000 0.371 384 Y C 1.751 177.547 175.900 -0.173 0.000 1.246 384 Y CA 0.247 58.343 58.100 -0.008 0.000 1.890 384 Y CB 0.388 38.874 38.460 0.043 0.000 1.995 384 Y HN 0.366 nan 8.280 nan 0.000 0.430 385 V N -2.954 116.697 119.914 -0.438 0.000 3.421 385 V HA 0.073 4.193 4.120 0.000 0.000 0.316 385 V C 0.746 176.422 176.094 -0.695 0.000 1.347 385 V CA -0.071 61.811 62.300 -0.696 0.000 1.183 385 V CB -0.406 30.799 31.823 -1.030 0.000 1.092 385 V HN 0.639 nan 8.190 nan 0.000 0.433 386 W N -0.244 121.049 121.300 -0.013 0.000 3.008 386 W HA 0.402 5.062 4.660 0.000 0.000 0.355 386 W C 0.265 176.822 176.519 0.063 0.000 1.095 386 W CA -0.579 56.766 57.345 -0.001 0.000 1.738 386 W CB 0.478 29.923 29.460 -0.024 0.000 1.091 386 W HN 0.324 nan 8.180 nan 0.000 0.574 387 D N 1.671 122.213 120.400 0.236 0.000 2.374 387 D HA 0.074 4.714 4.640 0.000 0.000 0.240 387 D C 1.176 177.563 176.300 0.146 0.000 1.229 387 D CA 0.455 54.580 54.000 0.209 0.000 0.895 387 D CB 0.948 41.893 40.800 0.241 0.000 1.046 387 D HN -0.182 nan 8.370 nan 0.000 0.498 388 K N 2.641 123.121 120.400 0.134 0.000 2.486 388 K HA 0.014 4.334 4.320 0.000 0.000 0.194 388 K C 0.717 177.373 176.600 0.093 0.000 1.033 388 K CA 0.110 56.452 56.287 0.093 0.000 1.004 388 K CB 0.326 32.876 32.500 0.083 0.000 0.798 388 K HN 0.372 nan 8.250 nan 0.000 0.495 389 N N 1.330 120.122 118.700 0.154 0.000 2.409 389 N HA -0.098 4.642 4.740 0.000 0.000 0.179 389 N C 0.520 176.139 175.510 0.182 0.000 1.032 389 N CA 0.350 53.521 53.050 0.203 0.000 0.898 389 N CB -0.198 38.451 38.487 0.271 0.000 0.971 389 N HN 0.130 nan 8.380 nan 0.000 0.441 390 N N 2.519 121.279 118.700 0.101 0.000 2.399 390 N HA 0.082 4.822 4.740 0.000 0.000 0.259 390 N C -1.774 173.624 175.510 -0.187 0.000 1.160 390 N CA -1.731 51.138 53.050 -0.302 0.000 0.946 390 N CB 1.268 39.670 38.487 -0.141 0.000 1.156 390 N HN -0.062 nan 8.380 nan 0.000 0.489 391 P HA -0.139 nan 4.420 nan 0.000 0.216 391 P C 0.967 178.171 177.300 -0.160 0.000 1.154 391 P CA 1.406 64.400 63.100 -0.176 0.000 0.865 391 P CB -0.011 31.562 31.700 -0.212 0.000 0.789 392 F N -1.255 118.600 119.950 -0.159 0.000 2.293 392 F HA -0.151 4.376 4.527 0.000 0.000 0.300 392 F C 2.228 178.057 175.800 0.048 0.000 1.086 392 F CA 0.882 58.861 58.000 -0.034 0.000 1.375 392 F CB -0.845 38.185 39.000 0.050 0.000 1.045 392 F HN -0.242 nan 8.300 nan 0.000 0.516 393 V N -0.322 119.665 119.914 0.122 0.000 2.302 393 V HA -0.239 3.881 4.120 0.000 0.000 0.243 393 V C 2.348 178.497 176.094 0.091 0.000 1.036 393 V CA 1.783 64.127 62.300 0.074 0.000 1.020 393 V CB -0.569 31.244 31.823 -0.016 0.000 0.657 393 V HN 0.119 nan 8.190 nan 0.000 0.453 394 K N 1.575 121.978 120.400 0.005 0.000 2.063 394 K HA -0.155 4.165 4.320 0.000 0.000 0.208 394 K C 1.377 177.908 176.600 -0.115 0.000 1.048 394 K CA 1.718 57.984 56.287 -0.035 0.000 0.928 394 K CB -0.250 32.224 32.500 -0.043 0.000 0.713 394 K HN 0.432 nan 8.250 nan 0.000 0.442 395 K N -0.057 120.251 120.400 -0.154 0.000 2.832 395 K HA 0.111 4.431 4.320 0.000 0.000 0.211 395 K C 0.551 177.000 176.600 -0.252 0.000 1.112 395 K CA 0.033 56.179 56.287 -0.235 0.000 1.108 395 K CB 0.187 32.549 32.500 -0.231 0.000 0.899 395 K HN 0.388 nan 8.250 nan 0.000 0.464 396 H N 0.037 119.058 119.070 -0.080 0.000 2.352 396 H HA -0.165 4.391 4.556 0.000 0.000 0.299 396 H C 1.157 176.429 175.328 -0.094 0.000 1.097 396 H CA 2.066 58.092 56.048 -0.037 0.000 1.311 396 H CB -0.467 29.339 29.762 0.072 0.000 1.377 396 H HN 0.306 nan 8.280 nan 0.000 0.504 397 N N -0.791 117.739 118.700 -0.283 0.000 2.515 397 N HA -0.015 4.725 4.740 0.000 0.000 0.191 397 N C 0.737 176.169 175.510 -0.131 0.000 1.182 397 N CA 1.064 54.064 53.050 -0.084 0.000 0.879 397 N CB 0.197 38.623 38.487 -0.102 0.000 0.984 397 N HN 0.406 nan 8.380 nan 0.000 0.453 398 T N -0.704 113.741 114.554 -0.181 0.000 3.057 398 T HA 0.263 4.613 4.350 0.000 0.000 0.254 398 T C 1.149 175.725 174.700 -0.207 0.000 0.965 398 T CA -0.413 61.583 62.100 -0.174 0.000 0.978 398 T CB 0.062 68.823 68.868 -0.179 0.000 1.169 398 T HN 0.207 nan 8.240 nan 0.000 0.489 399 I N 1.275 121.680 120.570 -0.274 0.000 2.830 399 I HA 0.058 4.228 4.170 0.000 0.000 0.263 399 I C 1.505 177.421 176.117 -0.336 0.000 1.230 399 I CA 0.903 61.973 61.300 -0.385 0.000 1.480 399 I CB 0.089 37.697 38.000 -0.653 0.000 1.095 399 I HN 0.228 nan 8.210 nan 0.000 0.455 400 L N 0.009 121.071 121.223 -0.268 0.000 2.162 400 L HA -0.089 4.251 4.340 0.000 0.000 0.205 400 L C 2.383 179.157 176.870 -0.161 0.000 1.086 400 L CA 0.793 55.500 54.840 -0.221 0.000 0.778 400 L CB -0.396 41.486 42.059 -0.295 0.000 0.928 400 L HN 0.081 nan 8.230 nan 0.000 0.446 401 K N -0.197 120.116 120.400 -0.145 0.000 2.002 401 K HA -0.134 4.186 4.320 0.000 0.000 0.209 401 K C 2.057 178.599 176.600 -0.098 0.000 1.048 401 K CA 2.002 58.226 56.287 -0.106 0.000 0.930 401 K CB -0.332 32.114 32.500 -0.092 0.000 0.714 401 K HN 0.187 nan 8.250 nan 0.000 0.438 402 T N 1.828 116.310 114.554 -0.120 0.000 2.708 402 T HA -0.121 4.229 4.350 0.000 0.000 0.266 402 T C 1.618 176.264 174.700 -0.089 0.000 1.037 402 T CA 0.875 62.910 62.100 -0.107 0.000 1.146 402 T CB -0.144 68.641 68.868 -0.138 0.000 0.865 402 T HN 0.014 nan 8.240 nan 0.000 0.435 403 L N 1.182 122.337 121.223 -0.115 0.000 2.046 403 L HA 0.036 4.376 4.340 0.000 0.000 0.208 403 L C 2.837 179.702 176.870 -0.009 0.000 1.077 403 L CA 1.923 56.725 54.840 -0.063 0.000 0.747 403 L CB -1.630 40.381 42.059 -0.081 0.000 0.896 403 L HN 0.276 nan 8.230 nan 0.000 0.432 404 A N -0.807 121.994 122.820 -0.032 0.000 1.933 404 A HA -0.246 4.074 4.320 0.000 0.000 0.218 404 A C 2.378 179.957 177.584 -0.008 0.000 1.175 404 A CA 1.724 53.752 52.037 -0.015 0.000 0.628 404 A CB -0.404 18.572 19.000 -0.040 0.000 0.814 404 A HN 0.376 nan 8.150 nan 0.000 0.444 405 K N -0.470 119.917 120.400 -0.021 0.000 2.432 405 K HA 0.067 4.387 4.320 0.000 0.000 0.196 405 K C 1.400 177.997 176.600 -0.004 0.000 1.038 405 K CA 0.745 57.022 56.287 -0.016 0.000 0.986 405 K CB -0.020 32.463 32.500 -0.028 0.000 0.782 405 K HN 0.286 nan 8.250 nan 0.000 0.485 406 V N 0.840 120.756 119.914 0.005 0.000 2.446 406 V HA -0.151 3.969 4.120 0.000 0.000 0.244 406 V C 1.993 178.107 176.094 0.033 0.000 1.039 406 V CA 1.190 63.503 62.300 0.022 0.000 1.045 406 V CB -0.199 31.650 31.823 0.042 0.000 0.681 406 V HN 0.277 nan 8.190 nan 0.000 0.459 407 I N -0.206 120.390 120.570 0.042 0.000 2.226 407 I HA -0.198 3.972 4.170 0.000 0.000 0.245 407 I C 1.816 177.952 176.117 0.032 0.000 1.100 407 I CA 0.998 62.326 61.300 0.047 0.000 1.374 407 I CB -0.192 37.843 38.000 0.058 0.000 1.057 407 I HN 0.413 nan 8.210 nan 0.000 0.413 411 E N 0.582 120.792 120.200 0.017 0.000 2.190 411 E HA 0.183 4.533 4.350 0.000 0.000 0.191 411 E C 2.359 178.966 176.600 0.011 0.000 0.978 411 E CA 0.821 57.230 56.400 0.015 0.000 0.839 411 E CB 0.115 29.826 29.700 0.018 0.000 0.787 411 E HN 0.481 nan 8.360 nan 0.000 0.473 412 E N 1.497 121.702 120.200 0.010 0.000 2.515 412 E HA 0.126 4.476 4.350 0.000 0.000 0.201 412 E C 0.823 177.426 176.600 0.006 0.000 1.071 412 E CA 0.750 57.154 56.400 0.007 0.000 0.880 412 E CB -0.445 29.259 29.700 0.005 0.000 0.828 412 E HN 0.311 nan 8.360 nan 0.000 0.540 413 A N 0.000 122.824 122.820 0.007 0.000 2.254 413 A HA 0.000 4.320 4.320 0.000 0.000 0.244 413 A CA 0.000 52.041 52.037 0.006 0.000 0.836 413 A CB 0.000 19.004 19.000 0.007 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486