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 1ynj_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKLKAPVFTA TTQGDHYGEF VLEPLERGFG VTLGNPLRRI LLSSIPGTAV DATA SEQUENCE TSVYIEDVLH EFSTIPGVKE DVVEIILNLK ELVVRFLDPK MASTTLILRA DATA SEQUENCE EGPKEVRAGD FTPSADVEIM NPDLHIATLE EGGKLYMEVR VDRGVGYVPA DATA SEQUENCE ERHGIKDRIN AIPVDAIFSP VRRVAFQVED TRLGQRTDLD KLTLRIWTDG DATA SEQUENCE SVTPLEALNQ AVAILKEHLN YFANP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 K N 0.842 121.238 120.400 -0.006 0.000 2.672 5 K HA -0.051 4.269 4.320 -0.000 0.000 0.595 5 K C -1.336 175.255 176.600 -0.016 0.000 2.575 5 K CA 0.617 56.899 56.287 -0.009 0.000 1.990 5 K CB -0.616 31.883 32.500 -0.002 0.000 2.751 5 K HN 1.224 nan 8.250 nan 0.000 0.150 6 L N -0.652 120.559 121.223 -0.019 0.000 1.461 6 L HA -0.094 4.245 4.340 -0.000 0.000 0.556 6 L C -0.866 175.980 176.870 -0.040 0.000 0.999 6 L CA 0.841 55.666 54.840 -0.026 0.000 1.191 6 L CB -0.444 41.600 42.059 -0.025 0.000 2.044 6 L HN 0.705 nan 8.230 nan 0.000 1.087 7 K N 4.096 124.477 120.400 -0.032 0.000 2.149 7 K HA 0.800 5.120 4.320 -0.000 0.000 0.245 7 K C 0.617 177.189 176.600 -0.046 0.000 1.024 7 K CA 0.090 56.357 56.287 -0.034 0.000 0.899 7 K CB 0.262 32.749 32.500 -0.021 0.000 1.038 7 K HN 1.027 nan 8.250 nan 0.000 0.496 8 A N 2.318 125.110 122.820 -0.046 0.000 2.548 8 A HA 0.160 4.480 4.320 -0.000 0.000 0.247 8 A C -1.673 175.891 177.584 -0.034 0.000 1.067 8 A CA -0.930 51.076 52.037 -0.051 0.000 0.757 8 A CB -0.943 18.032 19.000 -0.040 0.000 0.996 8 A HN 0.623 nan 8.150 nan 0.000 0.504 9 P HA 0.357 nan 4.420 nan 0.000 0.274 9 P C -0.689 176.626 177.300 0.024 0.000 1.256 9 P CA -0.320 62.772 63.100 -0.013 0.000 0.795 9 P CB 0.618 32.300 31.700 -0.030 0.000 1.038 10 V N 1.094 121.039 119.914 0.051 0.000 2.435 10 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 10 V C -0.180 176.020 176.094 0.176 0.000 1.030 10 V CA -0.395 61.958 62.300 0.088 0.000 0.881 10 V CB 0.849 32.704 31.823 0.054 0.000 0.983 10 V HN 0.420 nan 8.190 nan 0.000 0.445 11 F N 4.364 124.314 119.950 0.000 0.000 2.307 11 F HA 0.543 5.070 4.527 -0.000 0.000 0.369 11 F C 0.493 176.306 175.800 0.023 0.000 1.076 11 F CA -0.989 57.021 58.000 0.018 0.000 1.149 11 F CB 0.438 39.450 39.000 0.019 0.000 1.410 11 F HN 0.568 nan 8.300 nan 0.000 0.481 12 T N 4.234 118.803 114.554 0.026 0.000 2.897 12 T HA 0.716 5.066 4.350 -0.000 0.000 0.294 12 T C -0.090 174.408 174.700 -0.338 0.000 1.004 12 T CA -0.431 61.569 62.100 -0.167 0.000 1.106 12 T CB 1.304 70.125 68.868 -0.078 0.000 0.949 12 T HN 0.721 nan 8.240 nan 0.000 0.520 13 A N 2.276 124.844 122.820 -0.418 0.000 2.374 13 A HA 0.704 5.024 4.320 -0.000 0.000 0.305 13 A C -0.154 177.158 177.584 -0.454 0.000 1.053 13 A CA -0.791 50.931 52.037 -0.525 0.000 0.726 13 A CB 1.342 20.070 19.000 -0.454 0.000 1.229 13 A HN 0.713 nan 8.150 nan 0.000 0.431 14 T N 2.036 116.251 114.554 -0.565 0.000 2.881 14 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 14 T C -0.153 174.247 174.700 -0.500 0.000 0.990 14 T CA -0.135 61.720 62.100 -0.408 0.000 0.976 14 T CB 1.401 70.087 68.868 -0.302 0.000 0.970 14 T HN 1.120 nan 8.240 nan 0.000 0.438 15 T N 0.649 114.992 114.554 -0.352 0.000 2.906 15 T HA 0.511 4.861 4.350 -0.000 0.000 0.295 15 T C 0.564 175.154 174.700 -0.183 0.000 1.075 15 T CA -0.661 61.245 62.100 -0.324 0.000 1.005 15 T CB 2.407 71.133 68.868 -0.237 0.000 1.136 15 T HN 0.291 nan 8.240 nan 0.000 0.498 16 Q N 1.067 120.781 119.800 -0.143 0.000 2.297 16 Q HA 0.408 4.748 4.340 -0.000 0.000 0.203 16 Q C 1.597 177.617 176.000 0.034 0.000 0.931 16 Q CA 1.915 57.695 55.803 -0.038 0.000 0.885 16 Q CB -0.072 28.640 28.738 -0.044 0.000 0.991 16 Q HN 1.368 nan 8.270 nan 0.000 0.498 17 G N 0.021 108.847 108.800 0.043 0.000 2.164 17 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.154 17 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.154 17 G C 0.078 175.044 174.900 0.111 0.000 1.014 17 G CA 0.639 45.777 45.100 0.064 0.000 0.683 17 G HN 0.540 nan 8.290 nan 0.000 0.500 18 D N -1.425 119.086 120.400 0.186 0.000 2.300 18 D HA 0.099 4.739 4.640 -0.000 0.000 0.166 18 D C 0.449 176.904 176.300 0.257 0.000 1.455 18 D CA 0.432 54.542 54.000 0.184 0.000 1.341 18 D CB -0.409 40.471 40.800 0.133 0.000 2.309 18 D HN 0.738 nan 8.370 nan 0.000 0.293 19 H N -1.076 118.061 119.070 0.113 0.000 2.473 19 H HA 0.532 5.088 4.556 -0.000 0.000 0.327 19 H C -0.957 174.479 175.328 0.180 0.000 1.105 19 H CA -1.226 54.927 56.048 0.175 0.000 1.280 19 H CB 0.890 30.780 29.762 0.213 0.000 1.450 19 H HN 0.238 nan 8.280 nan 0.000 0.492 20 Y N 1.174 121.419 120.300 -0.092 0.000 2.564 20 Y HA -0.161 4.389 4.550 0.000 0.000 0.026 20 Y C -0.575 175.110 175.900 -0.358 0.000 1.760 20 Y CA 0.805 58.650 58.100 -0.425 0.000 1.378 20 Y CB -0.554 37.377 38.460 -0.881 0.000 2.026 20 Y HN 1.327 nan 8.280 nan 0.000 0.263 21 G N 5.448 113.587 108.800 -1.102 0.000 2.733 21 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 21 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 21 G C -1.743 172.355 174.900 -1.337 0.000 1.422 21 G CA -0.890 43.542 45.100 -1.114 0.000 0.942 21 G HN 0.565 nan 8.290 nan 0.000 0.510 22 E N 0.077 119.560 120.200 -1.195 0.000 2.231 22 E HA 0.573 4.923 4.350 -0.000 0.000 0.277 22 E C -1.390 174.656 176.600 -0.925 0.000 0.999 22 E CA -0.435 55.513 56.400 -0.753 0.000 0.827 22 E CB 2.099 31.549 29.700 -0.417 0.000 1.101 22 E HN 0.288 nan 8.360 nan 0.000 0.393 23 F N 0.651 120.571 119.950 -0.051 0.000 2.536 23 F HA 0.271 4.798 4.527 -0.000 0.000 0.322 23 F C -0.449 175.463 175.800 0.187 0.000 1.144 23 F CA -0.959 57.114 58.000 0.122 0.000 0.924 23 F CB 1.711 40.876 39.000 0.276 0.000 1.181 23 F HN 0.112 nan 8.300 nan 0.000 0.438 24 V N 4.891 125.013 119.914 0.346 0.000 2.313 24 V HA 0.246 4.366 4.120 -0.000 0.000 0.262 24 V C -0.348 175.919 176.094 0.289 0.000 1.011 24 V CA -0.667 61.772 62.300 0.232 0.000 0.858 24 V CB 0.603 32.488 31.823 0.102 0.000 1.104 24 V HN 0.624 nan 8.190 nan 0.000 0.456 25 L N -0.184 121.199 121.223 0.267 0.000 2.360 25 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 25 L C 0.885 177.799 176.870 0.073 0.000 1.121 25 L CA 0.531 55.461 54.840 0.149 0.000 0.845 25 L CB 0.690 42.707 42.059 -0.070 0.000 1.143 25 L HN 0.265 nan 8.230 nan 0.000 0.452 26 E N 4.277 124.518 120.200 0.069 0.000 2.726 26 E HA 0.197 4.547 4.350 -0.000 0.000 0.329 26 E C -1.858 174.759 176.600 0.027 0.000 0.595 26 E CA -0.048 56.380 56.400 0.048 0.000 1.965 26 E CB -0.878 28.849 29.700 0.045 0.000 1.717 26 E HN 0.603 nan 8.360 nan 0.000 0.531 27 P HA 0.144 nan 4.420 nan 0.000 0.273 27 P C -0.851 176.445 177.300 -0.007 0.000 1.319 27 P CA 0.534 63.640 63.100 0.010 0.000 0.885 27 P CB -0.017 31.686 31.700 0.005 0.000 1.015 28 L N 2.163 123.391 121.223 0.008 0.000 2.334 28 L HA 0.439 4.779 4.340 -0.000 0.000 0.276 28 L C 0.885 177.791 176.870 0.059 0.000 1.014 28 L CA -1.177 53.664 54.840 0.001 0.000 0.815 28 L CB 1.460 43.537 42.059 0.031 0.000 1.268 28 L HN 0.184 nan 8.230 nan 0.000 0.428 29 E N 2.601 122.846 120.200 0.075 0.000 2.467 29 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 29 E C -0.250 176.477 176.600 0.211 0.000 1.020 29 E CA -0.016 56.478 56.400 0.157 0.000 0.945 29 E CB 0.521 30.350 29.700 0.216 0.000 0.942 29 E HN 0.228 nan 8.360 nan 0.000 0.449 30 R N 2.962 123.536 120.500 0.123 0.000 2.560 30 R HA -0.086 4.254 4.340 -0.000 0.000 0.296 30 R C 0.976 177.311 176.300 0.058 0.000 0.873 30 R CA 1.255 57.402 56.100 0.078 0.000 1.140 30 R CB -0.630 29.697 30.300 0.046 0.000 0.875 30 R HN 0.931 nan 8.270 nan 0.000 0.419 31 G N 2.605 111.415 108.800 0.017 0.000 2.611 31 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.208 31 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.208 31 G C 0.710 175.539 174.900 -0.118 0.000 1.201 31 G CA 0.065 45.108 45.100 -0.095 0.000 0.739 31 G HN 0.498 nan 8.290 nan 0.000 0.528 32 F N 2.824 122.754 119.950 -0.034 0.000 2.287 32 F HA 0.084 4.611 4.527 -0.000 0.000 0.301 32 F C 2.817 178.573 175.800 -0.074 0.000 1.069 32 F CA 1.951 59.918 58.000 -0.055 0.000 1.372 32 F CB -0.528 38.438 39.000 -0.057 0.000 1.056 32 F HN 0.436 nan 8.300 nan 0.000 0.523 33 G N 0.693 109.554 108.800 0.102 0.000 2.672 33 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 33 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 33 G C 1.746 176.603 174.900 -0.071 0.000 1.238 33 G CA 2.048 47.162 45.100 0.023 0.000 0.791 33 G HN 0.273 nan 8.290 nan 0.000 0.606 34 V N 0.422 120.310 119.914 -0.043 0.000 2.287 34 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 34 V C 2.991 179.006 176.094 -0.133 0.000 1.053 34 V CA 2.516 64.770 62.300 -0.077 0.000 1.027 34 V CB -1.615 30.224 31.823 0.026 0.000 0.646 34 V HN 0.403 nan 8.190 nan 0.000 0.447 35 T N 1.001 115.495 114.554 -0.099 0.000 2.721 35 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 35 T C 1.753 176.411 174.700 -0.070 0.000 1.038 35 T CA 2.196 64.237 62.100 -0.098 0.000 1.145 35 T CB -0.361 68.408 68.868 -0.165 0.000 0.858 35 T HN 0.409 nan 8.240 nan 0.000 0.459 36 L N -0.144 121.033 121.223 -0.077 0.000 2.189 36 L HA 0.255 4.595 4.340 -0.000 0.000 0.199 36 L C 3.106 179.831 176.870 -0.241 0.000 1.074 36 L CA 0.838 55.606 54.840 -0.120 0.000 0.783 36 L CB -1.208 40.789 42.059 -0.104 0.000 0.955 36 L HN 0.283 nan 8.230 nan 0.000 0.460 37 G N 0.918 109.476 108.800 -0.403 0.000 2.553 37 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.218 37 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.218 37 G C 1.390 175.762 174.900 -0.880 0.000 1.195 37 G CA 1.362 45.962 45.100 -0.834 0.000 0.779 37 G HN 0.405 nan 8.290 nan 0.000 0.577 38 N N 1.374 119.693 118.700 -0.634 0.000 2.058 38 N HA -0.073 4.667 4.740 -0.000 0.000 0.191 38 N C -0.138 175.378 175.510 0.009 0.000 1.037 38 N CA 1.651 54.689 53.050 -0.020 0.000 0.848 38 N CB -0.810 37.781 38.487 0.172 0.000 1.021 38 N HN 0.145 nan 8.380 nan 0.000 0.422 39 P HA -0.101 nan 4.420 nan 0.000 0.216 39 P C 1.686 178.971 177.300 -0.025 0.000 1.150 39 P CA 0.732 63.817 63.100 -0.025 0.000 0.843 39 P CB -0.007 31.666 31.700 -0.044 0.000 0.787 40 L N -0.396 120.790 121.223 -0.062 0.000 2.017 40 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 40 L C 2.650 179.527 176.870 0.013 0.000 1.073 40 L CA 1.807 56.618 54.840 -0.049 0.000 0.745 40 L CB -1.664 40.335 42.059 -0.100 0.000 0.894 40 L HN -0.040 nan 8.230 nan 0.000 0.432 41 R N -0.390 120.149 120.500 0.065 0.000 2.096 41 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 41 R C 2.385 178.753 176.300 0.113 0.000 1.139 41 R CA 1.512 57.705 56.100 0.156 0.000 0.952 41 R CB -0.152 30.341 30.300 0.321 0.000 0.854 41 R HN 0.263 nan 8.270 nan 0.000 0.436 42 R N 0.208 120.763 120.500 0.090 0.000 2.103 42 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 42 R C 2.456 178.786 176.300 0.049 0.000 1.132 42 R CA 2.304 58.443 56.100 0.065 0.000 0.925 42 R CB -0.675 29.651 30.300 0.043 0.000 0.842 42 R HN 0.282 nan 8.270 nan 0.000 0.430 43 I N 0.772 121.360 120.570 0.029 0.000 2.151 43 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 43 I C 2.282 178.424 176.117 0.042 0.000 1.080 43 I CA 1.012 62.326 61.300 0.023 0.000 1.339 43 I CB -0.366 37.638 38.000 0.007 0.000 1.039 43 I HN 0.129 nan 8.210 nan 0.000 0.409 44 L N 0.148 121.400 121.223 0.048 0.000 1.990 44 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 44 L C 2.343 179.263 176.870 0.083 0.000 1.072 44 L CA 2.038 56.916 54.840 0.063 0.000 0.755 44 L CB -1.009 41.097 42.059 0.079 0.000 0.889 44 L HN 0.272 nan 8.230 nan 0.000 0.432 45 L N -2.236 119.040 121.223 0.089 0.000 2.418 45 L HA -0.065 4.275 4.340 -0.000 0.000 0.218 45 L C 2.082 179.009 176.870 0.094 0.000 1.125 45 L CA 0.392 55.288 54.840 0.093 0.000 0.835 45 L CB -0.094 42.016 42.059 0.086 0.000 0.953 45 L HN 0.204 nan 8.230 nan 0.000 0.454 46 S N -2.091 113.659 115.700 0.082 0.000 2.591 46 S HA 0.073 4.543 4.470 -0.000 0.000 0.235 46 S C 1.301 175.947 174.600 0.077 0.000 1.074 46 S CA 0.070 58.320 58.200 0.083 0.000 0.925 46 S CB 0.613 63.851 63.200 0.063 0.000 0.818 46 S HN 0.094 nan 8.310 nan 0.000 0.535 47 S N 1.541 117.278 115.700 0.062 0.000 2.592 47 S HA 0.467 4.937 4.470 -0.000 0.000 0.243 47 S C -0.614 174.015 174.600 0.048 0.000 1.160 47 S CA -0.289 57.944 58.200 0.055 0.000 1.145 47 S CB -0.047 63.188 63.200 0.057 0.000 0.909 47 S HN 0.191 nan 8.310 nan 0.000 0.487 48 I N 3.713 124.313 120.570 0.051 0.000 2.412 48 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 48 I C -2.481 173.653 176.117 0.027 0.000 0.987 48 I CA -2.868 58.456 61.300 0.040 0.000 1.180 48 I CB 1.274 39.303 38.000 0.049 0.000 1.340 48 I HN 0.008 nan 8.210 nan 0.000 0.455 49 P HA 0.352 nan 4.420 nan 0.000 0.281 49 P C -0.135 177.153 177.300 -0.020 0.000 1.252 49 P CA 0.101 63.183 63.100 -0.030 0.000 0.778 49 P CB 1.435 33.113 31.700 -0.037 0.000 0.895 50 G N 1.607 110.389 108.800 -0.029 0.000 3.021 50 G HA2 0.780 4.740 3.960 -0.000 0.000 0.290 50 G HA3 0.780 4.740 3.960 -0.000 0.000 0.290 50 G C -1.318 173.547 174.900 -0.058 0.000 1.291 50 G CA -0.627 44.464 45.100 -0.015 0.000 0.834 50 G HN 0.616 nan 8.290 nan 0.000 0.564 51 T N -3.202 111.318 114.554 -0.056 0.000 2.933 51 T HA 0.820 5.170 4.350 -0.000 0.000 0.305 51 T C -0.675 174.009 174.700 -0.026 0.000 1.092 51 T CA -0.008 62.012 62.100 -0.132 0.000 1.008 51 T CB 1.708 70.233 68.868 -0.572 0.000 1.102 51 T HN 1.986 nan 8.240 nan 0.000 0.469 52 A N 2.195 125.034 122.820 0.031 0.000 2.549 52 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 52 A C -0.280 177.254 177.584 -0.083 0.000 1.061 52 A CA -0.937 51.057 52.037 -0.070 0.000 0.690 52 A CB 1.483 20.370 19.000 -0.187 0.000 1.287 52 A HN 1.161 nan 8.150 nan 0.000 0.402 53 V N 1.269 121.140 119.914 -0.072 0.000 2.752 53 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 53 V C 1.400 177.440 176.094 -0.091 0.000 1.099 53 V CA 1.646 63.916 62.300 -0.050 0.000 1.240 53 V CB 0.841 32.653 31.823 -0.019 0.000 0.887 53 V HN 1.187 nan 8.190 nan 0.000 0.499 54 T N 1.500 116.018 114.554 -0.060 0.000 2.993 54 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 54 T C 0.386 175.094 174.700 0.014 0.000 0.939 54 T CA 0.677 62.714 62.100 -0.106 0.000 0.886 54 T CB 0.257 69.020 68.868 -0.176 0.000 1.209 54 T HN 0.624 nan 8.240 nan 0.000 0.518 55 S N 0.312 116.034 115.700 0.037 0.000 2.543 55 S HA 0.658 5.128 4.470 -0.000 0.000 0.273 55 S C -1.557 173.087 174.600 0.072 0.000 1.152 55 S CA -0.559 57.686 58.200 0.075 0.000 0.910 55 S CB 1.889 65.140 63.200 0.085 0.000 1.105 55 S HN 0.280 nan 8.310 nan 0.000 0.465 56 V N 3.401 123.362 119.914 0.078 0.000 2.604 56 V HA 0.561 4.681 4.120 -0.000 0.000 0.305 56 V C -1.083 175.092 176.094 0.135 0.000 1.043 56 V CA -0.877 61.473 62.300 0.084 0.000 0.888 56 V CB 1.423 33.268 31.823 0.036 0.000 0.995 56 V HN 0.892 nan 8.190 nan 0.000 0.429 57 Y N 4.520 124.831 120.300 0.018 0.000 2.335 57 Y HA 0.771 5.321 4.550 -0.000 0.000 0.338 57 Y C -0.642 175.268 175.900 0.016 0.000 0.977 57 Y CA -0.711 57.408 58.100 0.031 0.000 1.114 57 Y CB 1.498 39.993 38.460 0.058 0.000 1.182 57 Y HN 0.621 nan 8.280 nan 0.000 0.463 58 I N 6.270 126.510 120.570 -0.549 0.000 2.355 58 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 58 I C -0.292 175.379 176.117 -0.743 0.000 0.999 58 I CA -0.609 60.385 61.300 -0.510 0.000 1.163 58 I CB 1.441 39.300 38.000 -0.235 0.000 1.316 58 I HN 0.656 nan 8.210 nan 0.000 0.454 59 E N 7.353 127.218 120.200 -0.559 0.000 2.480 59 E HA -0.062 4.288 4.350 -0.000 0.000 0.258 59 E C -0.843 175.679 176.600 -0.131 0.000 0.984 59 E CA 0.223 56.488 56.400 -0.225 0.000 0.930 59 E CB 0.318 30.105 29.700 0.145 0.000 0.936 59 E HN 0.480 nan 8.360 nan 0.000 0.466 60 D N 2.060 122.411 120.400 -0.082 0.000 5.167 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.237 60 D C -1.136 175.111 176.300 -0.089 0.000 1.278 60 D CA 0.882 54.849 54.000 -0.056 0.000 1.266 60 D CB -0.387 40.393 40.800 -0.034 0.000 0.704 60 D HN 0.460 nan 8.370 nan 0.000 0.350 61 V N 1.088 120.961 119.914 -0.068 0.000 3.065 61 V HA -0.180 3.940 4.120 -0.000 0.000 0.444 61 V C 0.269 176.327 176.094 -0.060 0.000 0.682 61 V CA 0.279 62.541 62.300 -0.064 0.000 1.979 61 V CB -0.185 31.606 31.823 -0.053 0.000 2.461 61 V HN 0.563 nan 8.190 nan 0.000 0.490 62 L N 5.109 126.299 121.223 -0.056 0.000 2.440 62 L HA 1.014 5.354 4.340 -0.000 0.000 0.262 62 L C 0.168 177.063 176.870 0.041 0.000 1.072 62 L CA -0.526 54.309 54.840 -0.009 0.000 0.798 62 L CB 1.201 43.243 42.059 -0.028 0.000 1.307 62 L HN 0.908 nan 8.230 nan 0.000 0.475 63 H N -1.141 117.960 119.070 0.051 0.000 4.358 63 H HA -0.149 4.407 4.556 -0.000 0.000 0.268 63 H C 0.285 175.592 175.328 -0.035 0.000 0.606 63 H CA 0.679 56.773 56.048 0.078 0.000 0.739 63 H CB -0.391 29.466 29.762 0.159 0.000 1.122 63 H HN 0.943 nan 8.280 nan 0.000 0.308 64 E N 1.151 121.295 120.200 -0.092 0.000 2.204 64 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 64 E C 0.353 176.696 176.600 -0.428 0.000 0.989 64 E CA 0.788 56.944 56.400 -0.406 0.000 0.824 64 E CB 0.100 29.324 29.700 -0.793 0.000 0.756 64 E HN 0.363 nan 8.360 nan 0.000 0.477 65 F N 0.447 120.436 119.950 0.065 0.000 2.899 65 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 65 F C 0.336 176.184 175.800 0.080 0.000 1.221 65 F CA -0.504 57.525 58.000 0.048 0.000 1.265 65 F CB 0.615 39.624 39.000 0.015 0.000 1.253 65 F HN -0.202 nan 8.300 nan 0.000 0.534 66 S N -0.352 115.437 115.700 0.150 0.000 2.795 66 S HA 0.668 5.138 4.470 -0.000 0.000 0.308 66 S C -0.094 174.538 174.600 0.053 0.000 1.098 66 S CA -0.653 57.611 58.200 0.108 0.000 0.934 66 S CB 1.337 64.578 63.200 0.069 0.000 1.300 66 S HN 0.216 nan 8.310 nan 0.000 0.566 67 T N 1.500 116.072 114.554 0.029 0.000 2.809 67 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 67 T C -0.377 174.318 174.700 -0.008 0.000 1.015 67 T CA -0.302 61.805 62.100 0.010 0.000 0.954 67 T CB 0.027 68.903 68.868 0.013 0.000 0.950 67 T HN 0.391 nan 8.240 nan 0.000 0.450 68 I N 5.193 125.751 120.570 -0.019 0.000 2.337 68 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 68 I C -2.093 174.010 176.117 -0.023 0.000 1.046 68 I CA -2.186 59.096 61.300 -0.030 0.000 1.324 68 I CB 0.784 38.757 38.000 -0.045 0.000 1.409 68 I HN 0.347 nan 8.210 nan 0.000 0.494 69 P HA 0.304 nan 4.420 nan 0.000 0.281 69 P C 0.797 178.087 177.300 -0.017 0.000 1.249 69 P CA -0.064 63.028 63.100 -0.015 0.000 0.810 69 P CB 1.274 32.968 31.700 -0.011 0.000 1.008 70 G N 0.246 109.038 108.800 -0.014 0.000 2.284 70 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.261 70 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.261 70 G C 0.062 174.950 174.900 -0.019 0.000 0.997 70 G CA 0.122 45.214 45.100 -0.014 0.000 0.621 70 G HN 0.569 nan 8.290 nan 0.000 0.534 71 V N 1.548 121.446 119.914 -0.027 0.000 2.455 71 V HA 0.574 4.694 4.120 -0.000 0.000 0.273 71 V C 1.780 177.853 176.094 -0.035 0.000 1.045 71 V CA 1.194 63.471 62.300 -0.038 0.000 0.976 71 V CB 0.986 32.780 31.823 -0.049 0.000 0.993 71 V HN 0.717 nan 8.190 nan 0.000 0.475 72 K N 4.000 124.378 120.400 -0.037 0.000 2.211 72 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 72 K C 0.900 177.476 176.600 -0.040 0.000 1.050 72 K CA 1.163 57.432 56.287 -0.029 0.000 0.945 72 K CB -0.062 32.427 32.500 -0.019 0.000 0.732 72 K HN 0.783 nan 8.250 nan 0.000 0.451 73 E N -0.249 119.913 120.200 -0.064 0.000 3.552 73 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 73 E C -0.503 176.063 176.600 -0.056 0.000 1.170 73 E CA 0.017 56.375 56.400 -0.071 0.000 1.313 73 E CB 0.711 30.343 29.700 -0.114 0.000 1.522 73 E HN 0.618 nan 8.360 nan 0.000 0.653 74 D N -2.627 117.737 120.400 -0.060 0.000 2.599 74 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 74 D C 0.321 176.580 176.300 -0.068 0.000 1.232 74 D CA -0.613 53.355 54.000 -0.053 0.000 0.819 74 D CB 0.907 41.688 40.800 -0.032 0.000 1.401 74 D HN 0.106 nan 8.370 nan 0.000 0.429 75 V N 0.472 120.342 119.914 -0.073 0.000 2.313 75 V HA -0.286 3.833 4.120 -0.000 0.000 0.253 75 V C 2.338 178.366 176.094 -0.111 0.000 1.070 75 V CA 2.162 64.405 62.300 -0.095 0.000 1.057 75 V CB -1.330 30.430 31.823 -0.106 0.000 0.653 75 V HN 0.645 nan 8.190 nan 0.000 0.450 76 V N 0.014 119.856 119.914 -0.119 0.000 2.219 76 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 76 V C 2.466 178.513 176.094 -0.078 0.000 1.053 76 V CA 2.465 64.695 62.300 -0.115 0.000 1.009 76 V CB -0.998 30.768 31.823 -0.096 0.000 0.636 76 V HN 0.541 nan 8.190 nan 0.000 0.445 77 E N 0.216 120.376 120.200 -0.067 0.000 2.160 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 77 E C 1.894 178.453 176.600 -0.069 0.000 0.991 77 E CA 1.515 57.878 56.400 -0.062 0.000 0.810 77 E CB -0.364 29.294 29.700 -0.070 0.000 0.742 77 E HN 0.687 nan 8.360 nan 0.000 0.466 78 I N -0.016 120.508 120.570 -0.077 0.000 2.133 78 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 78 I C 1.840 177.929 176.117 -0.047 0.000 1.074 78 I CA 0.514 61.772 61.300 -0.071 0.000 1.342 78 I CB -0.419 37.534 38.000 -0.078 0.000 1.053 78 I HN 0.156 nan 8.210 nan 0.000 0.404 79 I N 1.294 121.831 120.570 -0.055 0.000 2.113 79 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 79 I C 2.580 178.683 176.117 -0.023 0.000 1.064 79 I CA 1.917 63.192 61.300 -0.041 0.000 1.320 79 I CB -1.420 36.541 38.000 -0.066 0.000 1.028 79 I HN 0.233 nan 8.210 nan 0.000 0.406 80 L N -0.148 121.058 121.223 -0.028 0.000 1.976 80 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 80 L C 2.260 179.127 176.870 -0.005 0.000 1.071 80 L CA 1.818 56.650 54.840 -0.014 0.000 0.746 80 L CB -1.240 40.808 42.059 -0.018 0.000 0.890 80 L HN 0.192 nan 8.230 nan 0.000 0.432 81 N N 0.044 118.736 118.700 -0.013 0.000 2.089 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 81 N C 1.675 177.200 175.510 0.024 0.000 1.017 81 N CA 1.467 54.516 53.050 -0.002 0.000 0.880 81 N CB -0.283 38.186 38.487 -0.029 0.000 1.042 81 N HN 0.078 nan 8.380 nan 0.000 0.446 82 L N 0.950 122.188 121.223 0.025 0.000 2.042 82 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 82 L C 1.805 178.697 176.870 0.037 0.000 1.076 82 L CA 1.675 56.546 54.840 0.053 0.000 0.749 82 L CB -0.452 41.635 42.059 0.047 0.000 0.893 82 L HN 0.151 nan 8.230 nan 0.000 0.432 83 K N -0.764 119.647 120.400 0.019 0.000 2.211 83 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 83 K C 1.749 178.361 176.600 0.020 0.000 1.050 83 K CA 0.992 57.286 56.287 0.013 0.000 0.945 83 K CB -0.088 32.422 32.500 0.018 0.000 0.732 83 K HN 0.332 nan 8.250 nan 0.000 0.451 84 E N 0.619 120.834 120.200 0.026 0.000 2.502 84 E HA -0.029 4.320 4.350 -0.000 0.000 0.194 84 E C -0.288 176.337 176.600 0.042 0.000 1.062 84 E CA -0.200 56.219 56.400 0.031 0.000 0.867 84 E CB 0.215 29.933 29.700 0.029 0.000 0.888 84 E HN 0.083 nan 8.360 nan 0.000 0.510 85 L N 0.988 122.240 121.223 0.049 0.000 2.349 85 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 85 L C -0.734 176.154 176.870 0.031 0.000 1.115 85 L CA -0.371 54.505 54.840 0.059 0.000 0.820 85 L CB 1.164 43.280 42.059 0.095 0.000 1.135 85 L HN -0.307 nan 8.230 nan 0.000 0.445 86 V N 5.393 125.325 119.914 0.030 0.000 2.540 86 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 86 V C -0.485 175.612 176.094 0.005 0.000 1.035 86 V CA -0.650 61.658 62.300 0.013 0.000 0.873 86 V CB 1.470 33.308 31.823 0.024 0.000 0.992 86 V HN 0.704 nan 8.190 nan 0.000 0.428 87 V N 4.701 124.604 119.914 -0.018 0.000 2.577 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.303 87 V C -0.472 175.621 176.094 -0.001 0.000 1.042 87 V CA -0.743 61.556 62.300 -0.001 0.000 0.872 87 V CB 1.816 33.634 31.823 -0.007 0.000 0.998 87 V HN 0.980 nan 8.190 nan 0.000 0.423 88 R N 5.263 125.800 120.500 0.061 0.000 2.254 88 R HA 0.487 4.827 4.340 -0.000 0.000 0.318 88 R C -1.127 175.329 176.300 0.261 0.000 1.031 88 R CA -0.573 55.581 56.100 0.090 0.000 0.905 88 R CB 0.761 31.104 30.300 0.072 0.000 1.050 88 R HN 0.676 nan 8.270 nan 0.000 0.456 89 F N 6.694 126.643 119.950 -0.001 0.000 2.423 89 F HA 0.137 4.663 4.527 -0.000 0.000 0.356 89 F C 1.032 176.831 175.800 -0.003 0.000 1.170 89 F CA -0.784 57.212 58.000 -0.006 0.000 1.163 89 F CB 0.177 39.173 39.000 -0.006 0.000 1.318 89 F HN 0.600 nan 8.300 nan 0.000 0.569 90 L N 0.836 122.140 121.223 0.136 0.000 2.046 90 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 90 L C 1.179 178.072 176.870 0.039 0.000 1.077 90 L CA 1.122 56.002 54.840 0.067 0.000 0.747 90 L CB -0.223 41.857 42.059 0.034 0.000 0.896 90 L HN 0.343 nan 8.230 nan 0.000 0.432 91 D N 0.618 121.013 120.400 -0.008 0.000 2.367 91 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 91 D C -1.750 174.551 176.300 0.001 0.000 1.300 91 D CA -1.746 52.233 54.000 -0.035 0.000 0.959 91 D CB 1.125 41.860 40.800 -0.108 0.000 1.064 91 D HN 0.030 nan 8.370 nan 0.000 0.509 92 P HA -0.017 nan 4.420 nan 0.000 0.242 92 P C 0.885 178.205 177.300 0.034 0.000 1.197 92 P CA 0.454 63.580 63.100 0.043 0.000 0.765 92 P CB 0.458 32.177 31.700 0.031 0.000 0.936 93 K N 0.165 120.571 120.400 0.011 0.000 2.168 93 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 93 K C 1.153 177.757 176.600 0.006 0.000 1.049 93 K CA 0.204 56.494 56.287 0.005 0.000 0.974 93 K CB -0.706 31.790 32.500 -0.008 0.000 0.792 93 K HN 0.129 nan 8.250 nan 0.000 0.463 94 M N -0.176 119.409 119.600 -0.026 0.000 2.245 94 M HA 0.107 4.587 4.480 -0.000 0.000 0.335 94 M C 0.154 176.487 176.300 0.056 0.000 1.155 94 M CA 1.110 56.377 55.300 -0.054 0.000 1.055 94 M CB 1.097 33.571 32.600 -0.209 0.000 1.670 94 M HN 0.067 nan 8.290 nan 0.000 0.447 95 A N 2.951 125.816 122.820 0.075 0.000 2.635 95 A HA 0.426 4.746 4.320 -0.000 0.000 0.279 95 A C 0.214 177.917 177.584 0.198 0.000 1.122 95 A CA 0.229 52.364 52.037 0.163 0.000 0.965 95 A CB 0.261 19.304 19.000 0.072 0.000 1.221 95 A HN 0.965 nan 8.150 nan 0.000 0.566 96 S N -0.597 115.190 115.700 0.146 0.000 2.533 96 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 96 S C -1.005 173.598 174.600 0.005 0.000 1.143 96 S CA 0.021 58.302 58.200 0.135 0.000 0.891 96 S CB 1.577 64.814 63.200 0.062 0.000 1.105 96 S HN 0.282 nan 8.310 nan 0.000 0.468 97 T N 2.738 117.341 114.554 0.083 0.000 2.894 97 T HA 0.610 4.960 4.350 -0.000 0.000 0.309 97 T C -1.255 173.465 174.700 0.034 0.000 1.208 97 T CA -0.696 61.381 62.100 -0.037 0.000 1.016 97 T CB 1.862 70.611 68.868 -0.199 0.000 1.192 97 T HN 0.645 nan 8.240 nan 0.000 0.491 98 T N 2.607 117.160 114.554 -0.003 0.000 2.807 98 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 98 T C -0.697 173.998 174.700 -0.008 0.000 0.993 98 T CA -0.648 61.459 62.100 0.012 0.000 0.970 98 T CB 0.981 69.864 68.868 0.026 0.000 0.950 98 T HN 0.161 nan 8.240 nan 0.000 0.441 99 L N 2.813 124.020 121.223 -0.027 0.000 2.358 99 L HA 0.713 5.053 4.340 -0.000 0.000 0.268 99 L C -0.344 176.579 176.870 0.088 0.000 1.032 99 L CA -0.708 54.096 54.840 -0.060 0.000 0.805 99 L CB 1.136 42.964 42.059 -0.386 0.000 1.253 99 L HN 0.598 nan 8.230 nan 0.000 0.452 100 I N 1.130 121.826 120.570 0.209 0.000 2.769 100 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 100 I C -1.407 174.812 176.117 0.170 0.000 1.128 100 I CA -0.325 61.054 61.300 0.132 0.000 1.031 100 I CB 2.292 40.371 38.000 0.131 0.000 1.235 100 I HN 0.286 nan 8.210 nan 0.000 0.423 101 L N 5.671 126.835 121.223 -0.099 0.000 2.408 101 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 101 L C -1.200 175.663 176.870 -0.012 0.000 0.986 101 L CA -0.340 54.422 54.840 -0.129 0.000 0.820 101 L CB 1.574 43.444 42.059 -0.315 0.000 1.303 101 L HN 0.416 nan 8.230 nan 0.000 0.411 102 R N 3.365 123.892 120.500 0.045 0.000 2.476 102 R HA 0.795 5.135 4.340 -0.000 0.000 0.305 102 R C -1.257 175.063 176.300 0.033 0.000 0.965 102 R CA -0.722 55.443 56.100 0.108 0.000 0.867 102 R CB 1.964 32.349 30.300 0.141 0.000 1.176 102 R HN 0.697 nan 8.270 nan 0.000 0.447 103 A N 2.811 125.649 122.820 0.030 0.000 2.317 103 A HA 0.439 4.759 4.320 -0.000 0.000 0.327 103 A C 0.111 177.698 177.584 0.005 0.000 1.178 103 A CA -0.587 51.449 52.037 -0.003 0.000 0.817 103 A CB 1.231 20.219 19.000 -0.021 0.000 1.189 103 A HN 0.709 nan 8.150 nan 0.000 0.489 104 E N 1.246 121.445 120.200 -0.002 0.000 2.816 104 E HA 0.442 4.792 4.350 -0.000 0.000 0.260 104 E C 1.356 177.956 176.600 -0.000 0.000 1.414 104 E CA 1.028 57.429 56.400 0.001 0.000 1.074 104 E CB 0.331 30.031 29.700 0.000 0.000 1.123 104 E HN 0.683 nan 8.360 nan 0.000 0.664 105 G N 0.102 108.903 108.800 0.001 0.000 3.056 105 G HA2 0.121 4.081 3.960 -0.000 0.000 0.175 105 G HA3 0.121 4.081 3.960 -0.000 0.000 0.175 105 G C -1.969 172.931 174.900 -0.001 0.000 1.894 105 G CA -0.227 44.872 45.100 -0.000 0.000 0.910 105 G HN 0.556 nan 8.290 nan 0.000 0.462 106 P HA 0.263 nan 4.420 nan 0.000 0.263 106 P C -0.632 176.670 177.300 0.003 0.000 1.276 106 P CA 0.827 63.928 63.100 0.002 0.000 0.986 106 P CB 0.452 32.154 31.700 0.002 0.000 1.105 107 K N 2.097 122.499 120.400 0.004 0.000 2.607 107 K HA 0.344 4.664 4.320 -0.000 0.000 0.287 107 K C -1.220 175.389 176.600 0.015 0.000 0.996 107 K CA -0.625 55.665 56.287 0.006 0.000 0.876 107 K CB 1.937 34.437 32.500 0.001 0.000 1.496 107 K HN 0.143 nan 8.250 nan 0.000 0.415 108 E N 1.622 121.837 120.200 0.026 0.000 2.185 108 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 108 E C -1.023 175.605 176.600 0.047 0.000 0.879 108 E CA -0.975 55.462 56.400 0.062 0.000 0.756 108 E CB 1.837 31.599 29.700 0.104 0.000 1.152 108 E HN 0.237 nan 8.360 nan 0.000 0.416 109 V N 3.561 123.487 119.914 0.020 0.000 2.439 109 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 109 V C 0.633 176.726 176.094 -0.002 0.000 1.040 109 V CA -0.652 61.631 62.300 -0.027 0.000 1.002 109 V CB -0.218 31.546 31.823 -0.099 0.000 1.000 109 V HN 0.538 nan 8.190 nan 0.000 0.477 110 R N 3.947 124.443 120.500 -0.005 0.000 2.541 110 R HA 0.578 4.918 4.340 -0.000 0.000 0.263 110 R C 1.354 177.637 176.300 -0.028 0.000 1.112 110 R CA -0.063 56.046 56.100 0.015 0.000 1.170 110 R CB 0.641 30.956 30.300 0.024 0.000 1.167 110 R HN 0.693 nan 8.270 nan 0.000 0.582 111 A N 0.486 123.333 122.820 0.045 0.000 2.066 111 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 111 A C 1.562 179.289 177.584 0.238 0.000 1.157 111 A CA 1.382 53.507 52.037 0.147 0.000 0.670 111 A CB -0.406 18.735 19.000 0.236 0.000 0.804 111 A HN 0.761 nan 8.150 nan 0.000 0.453 112 G N -1.163 107.714 108.800 0.128 0.000 3.379 112 G HA2 0.240 4.200 3.960 -0.000 0.000 0.253 112 G HA3 0.240 4.200 3.960 -0.000 0.000 0.253 112 G C 0.066 175.016 174.900 0.083 0.000 1.262 112 G CA 0.155 45.328 45.100 0.123 0.000 0.959 112 G HN 0.342 nan 8.290 nan 0.000 0.524 113 D N -0.231 120.192 120.400 0.038 0.000 2.571 113 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 113 D C 0.168 176.439 176.300 -0.048 0.000 1.267 113 D CA -0.429 53.562 54.000 -0.015 0.000 0.823 113 D CB 0.414 41.175 40.800 -0.065 0.000 1.056 113 D HN 0.190 nan 8.370 nan 0.000 0.494 114 F N 0.776 120.735 119.950 0.016 0.000 2.188 114 F HA 0.036 4.563 4.527 -0.000 0.000 0.279 114 F C 1.679 177.490 175.800 0.018 0.000 1.210 114 F CA 0.056 58.063 58.000 0.011 0.000 1.200 114 F CB 0.380 39.388 39.000 0.014 0.000 1.552 114 F HN -0.306 nan 8.300 nan 0.000 0.507 115 T N 2.362 117.125 114.554 0.348 0.000 2.817 115 T HA 0.093 4.443 4.350 -0.000 0.000 0.295 115 T C -1.516 173.265 174.700 0.136 0.000 0.958 115 T CA -1.348 60.864 62.100 0.187 0.000 1.157 115 T CB 0.662 69.625 68.868 0.158 0.000 0.898 115 T HN 0.206 nan 8.240 nan 0.000 0.536 116 P HA -0.121 nan 4.420 nan 0.000 0.218 116 P C 0.563 177.896 177.300 0.055 0.000 1.150 116 P CA 0.723 63.866 63.100 0.073 0.000 0.841 116 P CB -0.246 31.487 31.700 0.055 0.000 0.784 117 S N -0.795 114.933 115.700 0.046 0.000 4.620 117 S HA -0.103 4.367 4.470 -0.000 0.000 0.552 117 S C 0.668 175.273 174.600 0.009 0.000 0.994 117 S CA -0.056 58.156 58.200 0.020 0.000 0.991 117 S CB -0.408 62.795 63.200 0.006 0.000 1.522 117 S HN 0.362 nan 8.310 nan 0.000 0.402 118 A N 4.580 127.401 122.820 0.002 0.000 2.256 118 A HA 0.454 4.774 4.320 -0.000 0.000 0.276 118 A C 1.451 179.020 177.584 -0.024 0.000 1.259 118 A CA 0.724 52.759 52.037 -0.004 0.000 0.813 118 A CB -0.212 18.786 19.000 -0.003 0.000 1.200 118 A HN 1.799 nan 8.150 nan 0.000 0.506 119 D N -3.467 116.917 120.400 -0.026 0.000 2.462 119 D HA -0.178 4.462 4.640 -0.000 0.000 0.172 119 D C -0.259 176.003 176.300 -0.063 0.000 1.218 119 D CA 1.856 55.825 54.000 -0.051 0.000 1.131 119 D CB -1.368 39.384 40.800 -0.079 0.000 1.155 119 D HN 0.650 nan 8.370 nan 0.000 0.443 120 V N 1.152 121.041 119.914 -0.042 0.000 2.531 120 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 120 V C -0.392 175.722 176.094 0.034 0.000 1.034 120 V CA -0.564 61.734 62.300 -0.004 0.000 0.865 120 V CB 1.680 33.474 31.823 -0.048 0.000 0.995 120 V HN 0.270 nan 8.190 nan 0.000 0.424 121 E N 4.973 125.217 120.200 0.074 0.000 2.101 121 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 121 E C -1.017 175.615 176.600 0.053 0.000 0.897 121 E CA -0.832 55.602 56.400 0.057 0.000 0.744 121 E CB 1.209 30.945 29.700 0.059 0.000 1.140 121 E HN 0.560 nan 8.360 nan 0.000 0.419 122 I N 5.434 126.029 120.570 0.040 0.000 2.581 122 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 122 I C 1.381 177.526 176.117 0.048 0.000 1.129 122 I CA 0.340 61.664 61.300 0.040 0.000 1.397 122 I CB 0.651 38.689 38.000 0.063 0.000 1.399 122 I HN 0.685 nan 8.210 nan 0.000 0.537 123 M N 4.724 124.349 119.600 0.042 0.000 2.334 123 M HA 0.023 4.503 4.480 -0.000 0.000 0.266 123 M C 0.482 176.804 176.300 0.038 0.000 1.082 123 M CA 1.020 56.344 55.300 0.039 0.000 1.141 123 M CB -0.681 31.940 32.600 0.036 0.000 1.380 123 M HN 0.633 nan 8.290 nan 0.000 0.440 124 N N 0.275 119.001 118.700 0.044 0.000 3.012 124 N HA 0.217 4.957 4.740 -0.000 0.000 0.270 124 N C -2.394 173.150 175.510 0.058 0.000 1.469 124 N CA -1.555 51.520 53.050 0.042 0.000 0.928 124 N CB 0.250 38.759 38.487 0.036 0.000 1.219 124 N HN 0.051 nan 8.380 nan 0.000 0.492 125 P HA -0.180 nan 4.420 nan 0.000 0.217 125 P C -0.102 177.237 177.300 0.064 0.000 1.151 125 P CA 1.305 64.447 63.100 0.069 0.000 0.849 125 P CB 0.380 32.112 31.700 0.053 0.000 0.787 126 D N -0.195 120.231 120.400 0.044 0.000 2.132 126 D HA 0.280 4.920 4.640 -0.000 0.000 0.265 126 D C 0.332 176.665 176.300 0.056 0.000 1.194 126 D CA -0.069 53.953 54.000 0.037 0.000 0.988 126 D CB -0.493 40.317 40.800 0.016 0.000 1.167 126 D HN -0.095 nan 8.370 nan 0.000 0.517 127 L N -1.033 120.222 121.223 0.055 0.000 0.674 127 L HA -0.127 4.213 4.340 -0.000 0.000 0.368 127 L C -0.732 176.211 176.870 0.122 0.000 1.003 127 L CA 0.173 55.063 54.840 0.082 0.000 1.214 127 L CB -0.501 41.607 42.059 0.082 0.000 0.502 127 L HN 0.688 nan 8.230 nan 0.000 0.301 128 H N 6.064 125.134 119.070 -0.001 0.000 2.567 128 H HA 0.326 4.882 4.556 -0.000 0.000 0.294 128 H C 1.683 176.996 175.328 -0.024 0.000 1.050 128 H CA 0.731 56.771 56.048 -0.013 0.000 1.168 128 H CB 0.126 29.882 29.762 -0.011 0.000 1.422 128 H HN 0.489 nan 8.280 nan 0.000 0.562 129 I N -0.191 120.390 120.570 0.018 0.000 3.642 129 I HA -0.458 3.712 4.170 -0.000 0.000 0.171 129 I C 1.287 177.309 176.117 -0.158 0.000 0.746 129 I CA 2.338 63.597 61.300 -0.068 0.000 1.031 129 I CB -1.458 36.488 38.000 -0.090 0.000 0.825 129 I HN 0.459 nan 8.210 nan 0.000 0.296 130 A N -1.379 121.335 122.820 -0.177 0.000 2.566 130 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 130 A C -0.500 176.974 177.584 -0.182 0.000 1.278 130 A CA 0.058 51.977 52.037 -0.197 0.000 0.711 130 A CB 2.023 20.942 19.000 -0.136 0.000 1.332 130 A HN 0.225 nan 8.150 nan 0.000 0.478 131 T N 0.871 115.356 114.554 -0.115 0.000 3.579 131 T HA 0.500 4.850 4.350 -0.000 0.000 0.360 131 T C -1.532 173.147 174.700 -0.035 0.000 1.285 131 T CA -0.517 61.560 62.100 -0.038 0.000 1.127 131 T CB 0.810 69.678 68.868 0.001 0.000 1.244 131 T HN 0.672 nan 8.240 nan 0.000 0.476 132 L N 1.965 123.176 121.223 -0.019 0.000 2.330 132 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 132 L C 0.499 177.365 176.870 -0.007 0.000 1.013 132 L CA -1.030 53.799 54.840 -0.018 0.000 0.816 132 L CB 0.964 43.011 42.059 -0.019 0.000 1.287 132 L HN 0.655 nan 8.230 nan 0.000 0.435 133 E N 0.264 120.460 120.200 -0.007 0.000 2.359 133 E HA 0.208 4.558 4.350 -0.000 0.000 0.255 133 E C -0.492 176.107 176.600 -0.002 0.000 1.191 133 E CA -0.781 55.617 56.400 -0.003 0.000 0.952 133 E CB 0.626 30.323 29.700 -0.004 0.000 1.152 133 E HN 0.377 nan 8.360 nan 0.000 0.496 134 E N 0.813 121.012 120.200 -0.001 0.000 2.498 134 E HA 0.094 4.444 4.350 -0.000 0.000 0.252 134 E C 0.268 176.867 176.600 -0.001 0.000 1.025 134 E CA 0.621 57.021 56.400 -0.000 0.000 0.938 134 E CB -0.082 29.618 29.700 0.000 0.000 0.947 134 E HN 0.800 nan 8.360 nan 0.000 0.478 135 G N 2.824 111.624 108.800 -0.001 0.000 2.401 135 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.283 135 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.283 135 G C 0.266 175.165 174.900 -0.003 0.000 1.117 135 G CA -0.195 44.904 45.100 -0.002 0.000 1.051 135 G HN 0.750 nan 8.290 nan 0.000 0.510 136 G N -0.319 108.479 108.800 -0.003 0.000 2.470 136 G HA2 0.671 4.631 3.960 -0.000 0.000 0.320 136 G HA3 0.671 4.631 3.960 -0.000 0.000 0.320 136 G C -0.540 174.357 174.900 -0.004 0.000 1.245 136 G CA -0.718 44.378 45.100 -0.006 0.000 0.935 136 G HN 0.392 nan 8.290 nan 0.000 0.476 137 K N 1.377 121.775 120.400 -0.005 0.000 2.545 137 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 137 K C -1.609 174.992 176.600 0.003 0.000 0.948 137 K CA -0.699 55.590 56.287 0.004 0.000 0.827 137 K CB 1.971 34.475 32.500 0.006 0.000 1.128 137 K HN 0.397 nan 8.250 nan 0.000 0.429 138 L N 4.304 125.535 121.223 0.013 0.000 2.476 138 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 138 L C -2.053 174.852 176.870 0.059 0.000 0.965 138 L CA -0.571 54.270 54.840 0.003 0.000 0.845 138 L CB 1.223 43.255 42.059 -0.045 0.000 1.259 138 L HN 0.638 nan 8.230 nan 0.000 0.403 139 Y N 5.567 125.829 120.300 -0.063 0.000 2.409 139 Y HA 0.833 5.383 4.550 -0.000 0.000 0.343 139 Y C -1.221 174.652 175.900 -0.045 0.000 0.973 139 Y CA -0.930 57.152 58.100 -0.031 0.000 1.064 139 Y CB 1.894 40.360 38.460 0.009 0.000 1.207 139 Y HN 0.637 nan 8.280 nan 0.000 0.452 140 M N 4.996 124.121 119.600 -0.792 0.000 2.386 140 M HA 0.339 4.819 4.480 -0.000 0.000 0.293 140 M C -1.610 174.406 176.300 -0.472 0.000 1.120 140 M CA -0.608 54.411 55.300 -0.469 0.000 0.909 140 M CB 2.700 35.171 32.600 -0.215 0.000 1.661 140 M HN 0.672 nan 8.290 nan 0.000 0.452 141 E N 2.207 122.349 120.200 -0.097 0.000 2.207 141 E HA 0.386 4.736 4.350 -0.000 0.000 0.250 141 E C -1.187 175.473 176.600 0.099 0.000 0.890 141 E CA -0.493 55.939 56.400 0.053 0.000 0.749 141 E CB 2.476 32.299 29.700 0.205 0.000 1.193 141 E HN 0.450 nan 8.360 nan 0.000 0.423 142 V N 3.155 123.120 119.914 0.084 0.000 2.357 142 V HA 0.474 4.594 4.120 -0.000 0.000 0.284 142 V C -0.433 175.685 176.094 0.040 0.000 1.018 142 V CA -0.732 61.613 62.300 0.076 0.000 0.841 142 V CB 1.285 33.175 31.823 0.112 0.000 0.991 142 V HN 0.604 nan 8.190 nan 0.000 0.437 143 R N 4.973 125.501 120.500 0.047 0.000 2.308 143 R HA 0.697 5.037 4.340 -0.000 0.000 0.305 143 R C -1.333 174.995 176.300 0.047 0.000 1.053 143 R CA -0.348 55.781 56.100 0.048 0.000 0.957 143 R CB 1.540 31.870 30.300 0.050 0.000 1.022 143 R HN 0.699 nan 8.270 nan 0.000 0.461 144 V N 4.251 124.223 119.914 0.096 0.000 2.555 144 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 144 V C -0.520 175.683 176.094 0.181 0.000 1.038 144 V CA -0.671 61.698 62.300 0.116 0.000 0.887 144 V CB 1.869 33.788 31.823 0.161 0.000 0.991 144 V HN 0.845 nan 8.190 nan 0.000 0.434 145 D N 2.177 122.637 120.400 0.099 0.000 2.671 145 D HA 0.434 5.074 4.640 -0.000 0.000 0.232 145 D C -0.518 175.807 176.300 0.042 0.000 1.114 145 D CA -0.710 53.367 54.000 0.128 0.000 0.858 145 D CB 2.808 43.715 40.800 0.178 0.000 1.544 145 D HN 0.362 nan 8.370 nan 0.000 0.471 146 R N 0.266 120.718 120.500 -0.080 0.000 2.441 146 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 146 R C 0.288 176.269 176.300 -0.532 0.000 1.070 146 R CA 0.024 55.992 56.100 -0.220 0.000 1.047 146 R CB 1.040 31.274 30.300 -0.110 0.000 1.016 146 R HN 0.536 nan 8.270 nan 0.000 0.477 147 G N 0.281 108.670 108.800 -0.686 0.000 2.488 147 G HA2 0.318 4.278 3.960 -0.000 0.000 0.301 147 G HA3 0.318 4.278 3.960 -0.000 0.000 0.301 147 G C -0.383 174.184 174.900 -0.556 0.000 1.339 147 G CA -0.249 44.112 45.100 -1.231 0.000 0.803 147 G HN 0.434 nan 8.290 nan 0.000 0.482 148 V N -2.752 116.933 119.914 -0.382 0.000 3.001 148 V HA 0.678 4.798 4.120 -0.000 0.000 0.228 148 V C 1.503 177.685 176.094 0.147 0.000 1.204 148 V CA 1.617 63.891 62.300 -0.043 0.000 1.247 148 V CB -0.355 31.445 31.823 -0.037 0.000 1.093 148 V HN 1.302 nan 8.190 nan 0.000 0.504 149 G N -0.828 108.114 108.800 0.238 0.000 3.075 149 G HA2 0.431 4.391 3.960 -0.000 0.000 0.156 149 G HA3 0.431 4.391 3.960 -0.000 0.000 0.156 149 G C -1.202 173.916 174.900 0.364 0.000 1.403 149 G CA -0.225 45.034 45.100 0.264 0.000 1.033 149 G HN 0.446 nan 8.290 nan 0.000 0.589 150 Y N 0.252 120.642 120.300 0.151 0.000 2.328 150 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 150 Y C -1.014 174.935 175.900 0.082 0.000 0.958 150 Y CA -1.057 57.085 58.100 0.069 0.000 1.167 150 Y CB 1.790 40.270 38.460 0.033 0.000 1.151 150 Y HN 0.190 nan 8.280 nan 0.000 0.470 151 V N 9.428 129.088 119.914 -0.423 0.000 2.325 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.280 151 V C -2.197 173.671 176.094 -0.376 0.000 1.016 151 V CA -1.947 60.216 62.300 -0.229 0.000 0.818 151 V CB 0.984 32.894 31.823 0.144 0.000 1.019 151 V HN 0.688 nan 8.190 nan 0.000 0.434 152 P HA 0.126 nan 4.420 nan 0.000 0.270 152 P C 0.751 177.885 177.300 -0.277 0.000 1.223 152 P CA 0.042 62.941 63.100 -0.336 0.000 0.785 152 P CB 1.194 32.779 31.700 -0.191 0.000 0.923 153 A N 1.538 124.182 122.820 -0.294 0.000 1.877 153 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 153 A C 2.077 179.379 177.584 -0.470 0.000 1.186 153 A CA 1.802 53.519 52.037 -0.534 0.000 0.620 153 A CB -1.499 17.355 19.000 -0.243 0.000 0.822 153 A HN 0.558 nan 8.150 nan 0.000 0.443 154 E N -0.492 119.569 120.200 -0.231 0.000 2.448 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.203 154 E C 2.009 178.529 176.600 -0.133 0.000 1.046 154 E CA 0.925 57.239 56.400 -0.142 0.000 0.871 154 E CB -0.064 29.592 29.700 -0.074 0.000 0.790 154 E HN 0.555 nan 8.360 nan 0.000 0.545 155 R N -1.693 118.698 120.500 -0.181 0.000 2.038 155 R HA 0.028 4.368 4.340 -0.000 0.000 0.214 155 R C 2.384 178.642 176.300 -0.069 0.000 1.249 155 R CA 1.104 57.151 56.100 -0.089 0.000 1.025 155 R CB -0.585 29.697 30.300 -0.030 0.000 0.911 155 R HN 0.455 nan 8.270 nan 0.000 0.456 156 H N -0.991 118.080 119.070 0.001 0.000 2.276 156 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 156 H C 0.987 176.325 175.328 0.017 0.000 1.073 156 H CA 1.102 57.161 56.048 0.019 0.000 1.311 156 H CB -0.719 29.067 29.762 0.039 0.000 1.379 156 H HN 0.483 nan 8.280 nan 0.000 0.494 157 G N 1.515 110.195 108.800 -0.200 0.000 2.298 157 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 157 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 157 G C -0.231 174.767 174.900 0.163 0.000 1.075 157 G CA 0.193 45.277 45.100 -0.026 0.000 0.960 157 G HN 0.446 nan 8.290 nan 0.000 0.502 158 I N 0.571 121.374 120.570 0.388 0.000 2.581 158 I HA 0.111 4.280 4.170 -0.000 0.000 0.285 158 I C 0.563 176.763 176.117 0.138 0.000 1.129 158 I CA 0.584 62.019 61.300 0.226 0.000 1.397 158 I CB 0.502 38.596 38.000 0.157 0.000 1.399 158 I HN 0.375 nan 8.210 nan 0.000 0.537 159 K N 4.323 124.780 120.400 0.094 0.000 2.478 159 K HA 0.348 4.668 4.320 -0.000 0.000 0.236 159 K C 0.121 176.753 176.600 0.054 0.000 1.021 159 K CA -0.588 55.743 56.287 0.074 0.000 1.010 159 K CB 1.023 33.560 32.500 0.062 0.000 1.331 159 K HN 0.202 nan 8.250 nan 0.000 0.470 160 D N 1.453 121.885 120.400 0.053 0.000 2.149 160 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 160 D C 0.429 176.729 176.300 -0.000 0.000 0.972 160 D CA 1.194 55.212 54.000 0.029 0.000 0.835 160 D CB 0.428 41.249 40.800 0.035 0.000 0.966 160 D HN 0.468 nan 8.370 nan 0.000 0.476 161 R N -1.136 119.363 120.500 -0.000 0.000 3.234 161 R HA 0.555 4.895 4.340 -0.000 0.000 0.223 161 R C 0.120 176.425 176.300 0.008 0.000 1.644 161 R CA -0.484 55.592 56.100 -0.039 0.000 1.009 161 R CB 0.816 31.046 30.300 -0.117 0.000 1.959 161 R HN -0.082 nan 8.270 nan 0.000 0.534 162 I N -1.691 118.886 120.570 0.013 0.000 3.491 162 I HA 0.548 4.718 4.170 -0.000 0.000 0.332 162 I C -0.172 175.989 176.117 0.074 0.000 1.565 162 I CA -0.060 61.264 61.300 0.041 0.000 1.050 162 I CB 0.900 38.915 38.000 0.026 0.000 1.348 162 I HN 0.400 nan 8.210 nan 0.000 0.506 163 N N 1.109 119.878 118.700 0.115 0.000 1.895 163 N HA 0.321 5.061 4.740 -0.000 0.000 0.243 163 N C 0.443 176.095 175.510 0.237 0.000 1.350 163 N CA 0.370 53.530 53.050 0.183 0.000 0.789 163 N CB 0.903 39.548 38.487 0.264 0.000 1.195 163 N HN 0.419 nan 8.380 nan 0.000 0.489 164 A N 1.146 124.113 122.820 0.245 0.000 2.407 164 A HA 0.511 4.831 4.320 -0.000 0.000 0.248 164 A C 0.197 177.870 177.584 0.148 0.000 1.082 164 A CA -0.271 51.908 52.037 0.237 0.000 0.785 164 A CB -0.323 18.803 19.000 0.211 0.000 1.020 164 A HN 0.363 nan 8.150 nan 0.000 0.489 165 I N 0.399 121.038 120.570 0.115 0.000 2.392 165 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 165 I C -2.542 173.615 176.117 0.066 0.000 0.985 165 I CA -2.567 58.779 61.300 0.077 0.000 1.221 165 I CB 1.976 39.999 38.000 0.039 0.000 1.366 165 I HN 0.297 nan 8.210 nan 0.000 0.467 166 P HA 0.290 nan 4.420 nan 0.000 0.294 166 P C -0.460 176.878 177.300 0.063 0.000 1.294 166 P CA -0.390 62.767 63.100 0.095 0.000 0.827 166 P CB 1.832 33.591 31.700 0.098 0.000 0.992 167 V N -0.344 119.623 119.914 0.089 0.000 2.966 167 V HA 0.553 4.673 4.120 -0.000 0.000 0.317 167 V C -0.167 175.963 176.094 0.060 0.000 1.070 167 V CA -0.874 61.447 62.300 0.035 0.000 1.008 167 V CB 0.961 32.786 31.823 0.003 0.000 1.070 167 V HN 0.219 nan 8.190 nan 0.000 0.457 168 D N 2.101 122.489 120.400 -0.020 0.000 2.389 168 D HA 0.537 5.177 4.640 -0.000 0.000 0.247 168 D C 0.221 176.402 176.300 -0.198 0.000 1.128 168 D CA 0.629 54.561 54.000 -0.115 0.000 0.884 168 D CB 1.359 42.096 40.800 -0.105 0.000 1.194 168 D HN 1.093 nan 8.370 nan 0.000 0.441 169 A N 2.733 125.309 122.820 -0.406 0.000 2.260 169 A HA 0.445 4.765 4.320 -0.000 0.000 0.308 169 A C 0.658 177.873 177.584 -0.615 0.000 1.254 169 A CA -0.665 50.930 52.037 -0.737 0.000 0.874 169 A CB -0.152 18.006 19.000 -1.404 0.000 1.153 169 A HN 0.597 nan 8.150 nan 0.000 0.527 170 I N 1.164 121.539 120.570 -0.325 0.000 3.478 170 I HA 0.233 4.403 4.170 -0.000 0.000 0.347 170 I C -0.793 175.323 176.117 -0.002 0.000 1.443 170 I CA -0.564 60.735 61.300 -0.000 0.000 1.097 170 I CB -0.777 37.303 38.000 0.134 0.000 1.598 170 I HN 0.465 nan 8.210 nan 0.000 0.474 171 F N 1.558 121.527 119.950 0.032 0.000 2.556 171 F HA 0.568 5.095 4.527 -0.000 0.000 0.344 171 F C 0.189 176.000 175.800 0.018 0.000 1.255 171 F CA -1.322 56.672 58.000 -0.009 0.000 1.091 171 F CB -0.981 37.982 39.000 -0.062 0.000 1.325 171 F HN 0.237 nan 8.300 nan 0.000 0.627 172 S N 2.319 118.151 115.700 0.219 0.000 2.354 172 S HA 0.225 4.695 4.470 -0.000 0.000 0.306 172 S C -2.565 172.107 174.600 0.120 0.000 0.900 172 S CA -0.934 57.362 58.200 0.159 0.000 0.921 172 S CB 1.620 64.925 63.200 0.174 0.000 1.209 172 S HN 0.197 nan 8.310 nan 0.000 0.433 173 P HA 0.016 nan 4.420 nan 0.000 0.223 173 P C 0.484 177.855 177.300 0.119 0.000 1.151 173 P CA 0.518 63.675 63.100 0.095 0.000 0.787 173 P CB -0.193 31.555 31.700 0.079 0.000 0.788 174 V N -0.344 119.644 119.914 0.123 0.000 2.555 174 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 174 V C 1.291 177.469 176.094 0.140 0.000 1.044 174 V CA -0.257 62.133 62.300 0.150 0.000 1.026 174 V CB 0.628 32.532 31.823 0.136 0.000 0.981 174 V HN 0.107 nan 8.190 nan 0.000 0.480 175 R N 2.709 123.309 120.500 0.165 0.000 2.344 175 R HA 0.446 4.786 4.340 -0.000 0.000 0.209 175 R C 0.812 177.153 176.300 0.067 0.000 0.886 175 R CA -0.382 55.780 56.100 0.103 0.000 1.040 175 R CB 0.683 31.039 30.300 0.092 0.000 1.114 175 R HN 0.672 nan 8.270 nan 0.000 0.547 176 R N 0.859 121.451 120.500 0.152 0.000 2.560 176 R HA 0.327 4.667 4.340 -0.000 0.000 0.267 176 R C -2.067 174.430 176.300 0.329 0.000 1.150 176 R CA -0.421 55.747 56.100 0.114 0.000 0.997 176 R CB 2.450 32.640 30.300 -0.183 0.000 1.250 176 R HN -0.036 nan 8.270 nan 0.000 0.433 177 V N 2.928 122.989 119.914 0.246 0.000 2.483 177 V HA 0.774 4.894 4.120 -0.000 0.000 0.297 177 V C -0.757 175.490 176.094 0.256 0.000 1.027 177 V CA -0.566 61.917 62.300 0.304 0.000 0.855 177 V CB 1.641 33.605 31.823 0.236 0.000 0.995 177 V HN 0.858 nan 8.190 nan 0.000 0.424 178 A N 5.928 128.947 122.820 0.331 0.000 2.353 178 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 178 A C -1.098 176.647 177.584 0.269 0.000 1.089 178 A CA -0.422 51.746 52.037 0.219 0.000 0.736 178 A CB 1.077 20.217 19.000 0.233 0.000 1.195 178 A HN 1.128 nan 8.150 nan 0.000 0.447 179 F N 0.757 120.790 119.950 0.138 0.000 2.588 179 F HA 0.852 5.379 4.527 0.000 0.000 0.314 179 F C -0.823 175.030 175.800 0.088 0.000 1.069 179 F CA -1.008 57.061 58.000 0.114 0.000 0.931 179 F CB 1.816 40.871 39.000 0.092 0.000 1.260 179 F HN 0.649 nan 8.300 nan 0.000 0.465 180 Q N 3.566 123.668 119.800 0.503 0.000 2.313 180 Q HA 0.496 4.836 4.340 -0.000 0.000 0.260 180 Q C -2.480 173.694 176.000 0.291 0.000 0.972 180 Q CA -0.730 55.247 55.803 0.289 0.000 0.886 180 Q CB 2.842 31.645 28.738 0.109 0.000 1.373 180 Q HN 1.022 nan 8.270 nan 0.000 0.416 181 V N 4.434 124.508 119.914 0.267 0.000 2.370 181 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 181 V C -0.736 175.425 176.094 0.113 0.000 1.029 181 V CA 0.079 62.481 62.300 0.169 0.000 0.870 181 V CB 1.316 33.226 31.823 0.144 0.000 0.984 181 V HN 0.843 nan 8.190 nan 0.000 0.451 182 E N 4.373 124.627 120.200 0.090 0.000 2.249 182 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 182 E C -1.508 175.125 176.600 0.056 0.000 0.950 182 E CA -1.067 55.372 56.400 0.066 0.000 0.827 182 E CB 1.231 30.966 29.700 0.059 0.000 1.220 182 E HN 0.623 nan 8.360 nan 0.000 0.411 183 D N 1.294 121.721 120.400 0.045 0.000 2.255 183 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 183 D C -0.188 176.133 176.300 0.035 0.000 1.078 183 D CA -0.378 53.645 54.000 0.039 0.000 0.896 183 D CB 1.254 42.074 40.800 0.032 0.000 1.194 183 D HN 0.532 nan 8.370 nan 0.000 0.429 184 T N -1.435 113.139 114.554 0.033 0.000 2.887 184 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 184 T C -0.371 174.343 174.700 0.024 0.000 1.087 184 T CA -1.225 60.892 62.100 0.028 0.000 1.009 184 T CB 2.265 71.150 68.868 0.028 0.000 1.203 184 T HN 0.381 nan 8.240 nan 0.000 0.518 185 R N 0.543 121.055 120.500 0.019 0.000 2.599 185 R HA 0.667 5.007 4.340 -0.000 0.000 0.295 185 R C -1.691 174.617 176.300 0.013 0.000 0.963 185 R CA -0.950 55.160 56.100 0.016 0.000 0.883 185 R CB 1.266 31.574 30.300 0.014 0.000 1.171 185 R HN 0.719 nan 8.270 nan 0.000 0.450 186 L N 5.494 126.724 121.223 0.012 0.000 2.377 186 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 186 L C 0.565 177.439 176.870 0.008 0.000 0.991 186 L CA 0.203 55.048 54.840 0.009 0.000 0.851 186 L CB 1.450 43.513 42.059 0.007 0.000 1.218 186 L HN 1.114 nan 8.230 nan 0.000 0.420 187 G N 2.855 111.659 108.800 0.007 0.000 2.561 187 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.289 187 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.289 187 G C 0.541 175.445 174.900 0.007 0.000 1.169 187 G CA 0.786 45.889 45.100 0.006 0.000 0.980 187 G HN 0.629 nan 8.290 nan 0.000 0.550 188 Q N 0.327 120.131 119.800 0.007 0.000 2.364 188 Q HA 0.071 4.411 4.340 -0.000 0.000 0.207 188 Q C 1.462 177.467 176.000 0.009 0.000 0.970 188 Q CA 0.678 56.485 55.803 0.007 0.000 0.888 188 Q CB 0.018 28.760 28.738 0.006 0.000 0.951 188 Q HN 0.436 nan 8.270 nan 0.000 0.469 189 R N 0.294 120.800 120.500 0.010 0.000 2.205 189 R HA 0.066 4.406 4.340 -0.000 0.000 0.342 189 R C 0.674 176.983 176.300 0.014 0.000 1.058 189 R CA 0.246 56.353 56.100 0.013 0.000 0.904 189 R CB 0.778 31.086 30.300 0.014 0.000 1.089 189 R HN 0.207 nan 8.270 nan 0.000 0.471 190 T N -2.706 111.857 114.554 0.015 0.000 3.044 190 T HA -0.049 4.301 4.350 -0.000 0.000 0.250 190 T C 0.688 175.399 174.700 0.019 0.000 1.081 190 T CA 0.038 62.148 62.100 0.016 0.000 1.040 190 T CB 0.104 68.980 68.868 0.014 0.000 0.962 190 T HN 0.486 nan 8.240 nan 0.000 0.506 191 D N 1.476 121.888 120.400 0.021 0.000 2.738 191 D HA 0.233 4.873 4.640 -0.000 0.000 0.246 191 D C -0.045 176.273 176.300 0.030 0.000 1.270 191 D CA -0.544 53.471 54.000 0.024 0.000 0.833 191 D CB -0.558 40.255 40.800 0.022 0.000 1.040 191 D HN 0.363 nan 8.370 nan 0.000 0.487 192 L N 0.314 121.556 121.223 0.032 0.000 2.350 192 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 192 L C 0.378 177.275 176.870 0.044 0.000 1.099 192 L CA -0.851 54.012 54.840 0.039 0.000 0.808 192 L CB 0.763 42.841 42.059 0.032 0.000 1.149 192 L HN -0.183 nan 8.230 nan 0.000 0.442 193 D N 2.729 123.163 120.400 0.057 0.000 2.472 193 D HA 0.058 4.698 4.640 -0.000 0.000 0.237 193 D C 0.051 176.383 176.300 0.053 0.000 1.141 193 D CA 0.697 54.734 54.000 0.062 0.000 0.875 193 D CB 0.530 41.380 40.800 0.084 0.000 1.192 193 D HN 0.272 nan 8.370 nan 0.000 0.450 194 K N 3.626 124.060 120.400 0.057 0.000 2.656 194 K HA 0.269 4.589 4.320 -0.000 0.000 0.241 194 K C -1.609 175.032 176.600 0.070 0.000 0.967 194 K CA -0.740 55.580 56.287 0.056 0.000 0.946 194 K CB 0.601 33.133 32.500 0.053 0.000 1.164 194 K HN 0.404 nan 8.250 nan 0.000 0.459 195 L N 3.188 124.447 121.223 0.059 0.000 2.276 195 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 195 L C -0.991 175.940 176.870 0.101 0.000 1.061 195 L CA 0.393 55.274 54.840 0.067 0.000 0.807 195 L CB 1.548 43.599 42.059 -0.012 0.000 1.177 195 L HN 0.479 nan 8.230 nan 0.000 0.429 196 T N 6.267 120.913 114.554 0.153 0.000 2.779 196 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 196 T C -0.560 174.278 174.700 0.230 0.000 0.987 196 T CA -0.218 61.984 62.100 0.171 0.000 0.966 196 T CB 1.161 70.116 68.868 0.145 0.000 0.933 196 T HN 0.480 nan 8.240 nan 0.000 0.442 197 L N 3.865 125.232 121.223 0.240 0.000 2.305 197 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 197 L C -0.041 177.006 176.870 0.294 0.000 1.013 197 L CA -0.373 54.636 54.840 0.280 0.000 0.819 197 L CB 0.931 43.117 42.059 0.213 0.000 1.227 197 L HN 0.484 nan 8.230 nan 0.000 0.417 198 R N 5.593 126.263 120.500 0.284 0.000 2.320 198 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 198 R C -1.136 175.322 176.300 0.263 0.000 0.969 198 R CA -0.364 55.864 56.100 0.215 0.000 0.857 198 R CB 1.148 31.664 30.300 0.359 0.000 1.160 198 R HN 0.523 nan 8.270 nan 0.000 0.491 199 I N 3.169 123.798 120.570 0.098 0.000 2.362 199 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 199 I C -0.870 175.363 176.117 0.193 0.000 0.994 199 I CA -0.682 60.751 61.300 0.221 0.000 1.158 199 I CB 1.093 39.205 38.000 0.188 0.000 1.315 199 I HN 0.396 nan 8.210 nan 0.000 0.451 200 W N 5.442 126.915 121.300 0.289 0.000 2.329 200 W HA 0.543 5.203 4.660 -0.000 0.000 0.312 200 W C 0.246 176.879 176.519 0.189 0.000 1.054 200 W CA -0.855 56.655 57.345 0.274 0.000 1.245 200 W CB 1.189 30.774 29.460 0.208 0.000 1.255 200 W HN 0.342 nan 8.180 nan 0.000 0.436 201 T N -0.973 113.805 114.554 0.374 0.000 2.887 201 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 201 T C -0.417 174.440 174.700 0.261 0.000 1.021 201 T CA -1.009 61.249 62.100 0.264 0.000 1.000 201 T CB 1.653 70.636 68.868 0.190 0.000 1.034 201 T HN 0.418 nan 8.240 nan 0.000 0.467 202 D N 1.187 121.701 120.400 0.190 0.000 2.443 202 D HA 0.324 4.964 4.640 -0.000 0.000 0.239 202 D C 1.016 177.394 176.300 0.130 0.000 1.136 202 D CA -0.299 53.789 54.000 0.147 0.000 0.879 202 D CB 0.183 41.042 40.800 0.099 0.000 1.195 202 D HN 0.877 nan 8.370 nan 0.000 0.443 203 G N 1.536 110.397 108.800 0.101 0.000 2.209 203 G HA2 0.293 4.253 3.960 -0.000 0.000 0.271 203 G HA3 0.293 4.253 3.960 -0.000 0.000 0.271 203 G C 0.473 175.413 174.900 0.067 0.000 1.111 203 G CA 0.198 45.345 45.100 0.079 0.000 1.092 203 G HN 0.693 nan 8.290 nan 0.000 0.416 204 S N 1.195 116.939 115.700 0.073 0.000 6.768 204 S HA 0.009 4.479 4.470 -0.000 0.000 0.077 204 S C -0.149 174.486 174.600 0.058 0.000 1.316 204 S CA 0.473 58.708 58.200 0.058 0.000 1.269 204 S CB -0.068 63.164 63.200 0.054 0.000 1.717 204 S HN 0.636 nan 8.310 nan 0.000 0.552 205 V N 4.309 124.263 119.914 0.066 0.000 2.435 205 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 205 V C 0.504 176.646 176.094 0.080 0.000 1.030 205 V CA 0.040 62.378 62.300 0.062 0.000 0.881 205 V CB 1.090 32.947 31.823 0.056 0.000 0.983 205 V HN 0.826 nan 8.190 nan 0.000 0.445 206 T N 3.417 118.015 114.554 0.073 0.000 2.860 206 T HA 0.199 4.549 4.350 -0.000 0.000 0.299 206 T C -1.734 173.023 174.700 0.095 0.000 1.045 206 T CA -1.333 60.822 62.100 0.090 0.000 1.071 206 T CB 1.020 69.936 68.868 0.080 0.000 0.985 206 T HN 0.438 nan 8.240 nan 0.000 0.537 207 P HA -0.119 nan 4.420 nan 0.000 0.216 207 P C 1.647 178.983 177.300 0.061 0.000 1.154 207 P CA 0.492 63.681 63.100 0.147 0.000 0.865 207 P CB -0.060 31.775 31.700 0.225 0.000 0.789 208 L N -0.060 121.257 121.223 0.157 0.000 2.056 208 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 208 L C 2.065 178.901 176.870 -0.057 0.000 1.078 208 L CA 1.888 56.732 54.840 0.007 0.000 0.749 208 L CB -1.376 40.809 42.059 0.210 0.000 0.901 208 L HN -0.094 nan 8.230 nan 0.000 0.433 209 E N -0.289 119.915 120.200 0.007 0.000 2.051 209 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 209 E C 2.235 178.825 176.600 -0.017 0.000 0.991 209 E CA 1.220 57.621 56.400 0.002 0.000 0.799 209 E CB -0.359 29.356 29.700 0.025 0.000 0.748 209 E HN 0.636 nan 8.360 nan 0.000 0.449 210 A N 1.343 124.159 122.820 -0.007 0.000 1.896 210 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 210 A C 2.241 179.792 177.584 -0.056 0.000 1.206 210 A CA 1.866 53.898 52.037 -0.008 0.000 0.647 210 A CB -0.946 18.069 19.000 0.025 0.000 0.828 210 A HN 0.314 nan 8.150 nan 0.000 0.455 211 L N 0.096 121.233 121.223 -0.143 0.000 2.042 211 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 211 L C 2.030 178.819 176.870 -0.135 0.000 1.076 211 L CA 2.424 57.140 54.840 -0.206 0.000 0.749 211 L CB -0.519 41.266 42.059 -0.457 0.000 0.893 211 L HN 0.402 nan 8.230 nan 0.000 0.432 212 N N -0.546 118.094 118.700 -0.100 0.000 2.106 212 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 212 N C 1.869 177.356 175.510 -0.039 0.000 1.029 212 N CA 1.527 54.543 53.050 -0.056 0.000 0.848 212 N CB -0.315 38.157 38.487 -0.026 0.000 1.007 212 N HN 0.503 nan 8.380 nan 0.000 0.423 213 Q N 0.795 120.579 119.800 -0.027 0.000 2.045 213 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 213 Q C 2.088 178.082 176.000 -0.011 0.000 0.991 213 Q CA 2.185 57.981 55.803 -0.011 0.000 0.851 213 Q CB -0.240 28.498 28.738 -0.000 0.000 0.911 213 Q HN 0.416 nan 8.270 nan 0.000 0.418 214 A N -0.485 122.323 122.820 -0.020 0.000 1.948 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 214 A C 2.237 179.806 177.584 -0.024 0.000 1.177 214 A CA 1.733 53.760 52.037 -0.016 0.000 0.636 214 A CB -0.790 18.194 19.000 -0.027 0.000 0.815 214 A HN 0.299 nan 8.150 nan 0.000 0.449 215 V N -0.480 119.405 119.914 -0.047 0.000 2.323 215 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 215 V C 3.064 179.139 176.094 -0.033 0.000 1.041 215 V CA 1.806 64.073 62.300 -0.055 0.000 1.025 215 V CB -1.135 30.639 31.823 -0.081 0.000 0.656 215 V HN 0.628 nan 8.190 nan 0.000 0.451 216 A N 0.058 122.862 122.820 -0.027 0.000 1.908 216 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 216 A C 2.123 179.703 177.584 -0.007 0.000 1.181 216 A CA 2.178 54.203 52.037 -0.021 0.000 0.627 216 A CB -0.638 18.351 19.000 -0.018 0.000 0.818 216 A HN 0.535 nan 8.150 nan 0.000 0.445 217 I N -0.971 119.614 120.570 0.024 0.000 2.286 217 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 217 I C 2.346 178.556 176.117 0.155 0.000 1.115 217 I CA 1.190 62.547 61.300 0.095 0.000 1.392 217 I CB -0.245 37.823 38.000 0.114 0.000 1.065 217 I HN 0.404 nan 8.210 nan 0.000 0.418 218 L N 0.414 121.679 121.223 0.070 0.000 2.131 218 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 218 L C 2.291 179.186 176.870 0.041 0.000 1.087 218 L CA 1.770 56.645 54.840 0.060 0.000 0.767 218 L CB -0.611 41.450 42.059 0.004 0.000 0.917 218 L HN 0.043 nan 8.230 nan 0.000 0.441 219 K N -0.396 120.000 120.400 -0.007 0.000 1.984 219 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 219 K C 1.977 178.518 176.600 -0.097 0.000 1.046 219 K CA 1.582 57.845 56.287 -0.039 0.000 0.934 219 K CB -0.158 32.315 32.500 -0.045 0.000 0.717 219 K HN 0.360 nan 8.250 nan 0.000 0.438 220 E N -0.045 120.073 120.200 -0.136 0.000 2.132 220 E HA -0.291 4.059 4.350 -0.000 0.000 0.218 220 E C 2.019 178.245 176.600 -0.623 0.000 1.058 220 E CA 1.717 57.939 56.400 -0.298 0.000 0.882 220 E CB -0.202 29.353 29.700 -0.242 0.000 0.774 220 E HN 0.399 nan 8.360 nan 0.000 0.467 221 H N -0.301 118.498 119.070 -0.453 0.000 2.421 221 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 221 H C 2.249 177.401 175.328 -0.294 0.000 1.087 221 H CA 0.941 56.693 56.048 -0.492 0.000 1.330 221 H CB -0.042 29.677 29.762 -0.072 0.000 1.388 221 H HN 0.208 nan 8.280 nan 0.000 0.526 222 L N 0.319 121.541 121.223 -0.002 0.000 2.376 222 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 222 L C 1.343 178.285 176.870 0.120 0.000 1.133 222 L CA 0.628 55.563 54.840 0.159 0.000 0.816 222 L CB -0.110 41.993 42.059 0.074 0.000 0.933 222 L HN 0.246 nan 8.230 nan 0.000 0.449 223 N N -1.656 116.980 118.700 -0.107 0.000 2.467 223 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 223 N C 1.367 176.895 175.510 0.029 0.000 1.106 223 N CA 0.260 53.273 53.050 -0.060 0.000 0.892 223 N CB 0.143 38.558 38.487 -0.121 0.000 0.969 223 N HN 0.356 nan 8.380 nan 0.000 0.454 224 Y N -0.775 119.533 120.300 0.013 0.000 2.439 224 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 224 Y C 0.450 176.253 175.900 -0.162 0.000 1.130 224 Y CA -0.002 58.034 58.100 -0.106 0.000 1.254 224 Y CB -0.038 38.312 38.460 -0.184 0.000 1.000 224 Y HN 0.050 nan 8.280 nan 0.000 0.554 225 F N 0.952 120.990 119.950 0.147 0.000 2.818 225 F HA 0.206 4.733 4.527 -0.000 0.000 0.303 225 F C 0.720 176.556 175.800 0.061 0.000 1.250 225 F CA -0.449 57.603 58.000 0.087 0.000 1.409 225 F CB -0.455 38.581 39.000 0.059 0.000 1.183 225 F HN -0.116 nan 8.300 nan 0.000 0.534 226 A N 0.337 123.253 122.820 0.161 0.000 2.287 226 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 226 A C 0.212 177.842 177.584 0.075 0.000 1.220 226 A CA -0.304 51.798 52.037 0.110 0.000 0.835 226 A CB -0.264 18.788 19.000 0.087 0.000 1.180 226 A HN 0.437 nan 8.150 nan 0.000 0.500 227 N N 3.253 121.994 118.700 0.068 0.000 2.411 227 N HA 0.444 5.184 4.740 -0.000 0.000 0.261 227 N C -1.465 174.063 175.510 0.030 0.000 1.248 227 N CA -0.430 52.647 53.050 0.046 0.000 0.885 227 N CB -0.763 37.750 38.487 0.044 0.000 1.062 227 N HN 0.681 nan 8.380 nan 0.000 0.471 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.104 63.100 0.007 0.000 0.800 228 P CB 0.000 31.696 31.700 -0.007 0.000 0.726