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 2fug_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MRLERVLEEA RAKGYPIEDN GLGNLWVVLP RERFKEEMAH YKAMGFNFLA DATA SEQUENCE DIVGLDYLTY PDPRPERFAV VYELVSLPGW KDGDGSRFFV RVYVPEEDPR DATA SEQUENCE LPTVTDXXXX XNFLEREVYD LFGIVFEGHP DLRKILTPED LEGHPLRKDY DATA SEQUENCE PLGETPTLFR EGRYIIPAEF RAALTGKDPG LTFYKGGSRK GYRSLW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 R N 2.073 122.579 120.500 0.009 0.000 2.290 2 R HA -0.292 4.048 4.340 0.001 0.000 0.232 2 R C 1.439 177.724 176.300 -0.026 0.000 1.110 2 R CA 3.229 59.324 56.100 -0.009 0.000 0.871 2 R CB -0.985 29.303 30.300 -0.020 0.000 0.964 2 R HN 0.540 nan 8.270 nan 0.000 0.410 3 L N -0.282 120.906 121.223 -0.058 0.000 2.095 3 L HA -0.349 3.991 4.340 0.001 0.000 0.229 3 L C 2.741 179.577 176.870 -0.057 0.000 1.097 3 L CA 2.478 57.242 54.840 -0.126 0.000 0.813 3 L CB -1.314 40.596 42.059 -0.249 0.000 0.907 3 L HN 0.558 nan 8.230 nan 0.000 0.445 4 E N 0.755 120.978 120.200 0.038 0.000 2.070 4 E HA -0.309 4.042 4.350 0.001 0.000 0.197 4 E C 2.395 178.971 176.600 -0.039 0.000 1.004 4 E CA 1.839 58.260 56.400 0.036 0.000 0.805 4 E CB -0.085 29.664 29.700 0.082 0.000 0.744 4 E HN 0.431 nan 8.360 nan 0.000 0.451 5 R N 0.136 120.627 120.500 -0.015 0.000 2.082 5 R HA -0.151 4.190 4.340 0.001 0.000 0.234 5 R C 2.403 178.683 176.300 -0.034 0.000 1.136 5 R CA 1.860 57.950 56.100 -0.016 0.000 0.935 5 R CB -0.381 29.917 30.300 -0.004 0.000 0.842 5 R HN 0.147 nan 8.270 nan 0.000 0.430 6 V N 2.122 122.009 119.914 -0.045 0.000 2.546 6 V HA -0.271 3.850 4.120 0.001 0.000 0.254 6 V C 2.375 178.420 176.094 -0.081 0.000 1.076 6 V CA 1.317 63.584 62.300 -0.054 0.000 1.087 6 V CB -0.727 31.055 31.823 -0.068 0.000 0.674 6 V HN 0.378 nan 8.190 nan 0.000 0.470 7 L N 0.874 122.026 121.223 -0.117 0.000 1.913 7 L HA -0.165 4.175 4.340 0.001 0.000 0.217 7 L C 2.634 179.446 176.870 -0.096 0.000 1.086 7 L CA 2.432 57.157 54.840 -0.192 0.000 0.772 7 L CB -1.367 40.499 42.059 -0.322 0.000 0.887 7 L HN 0.439 nan 8.230 nan 0.000 0.432 8 E N -0.247 119.913 120.200 -0.067 0.000 2.086 8 E HA -0.360 3.990 4.350 0.001 0.000 0.205 8 E C 1.734 178.351 176.600 0.028 0.000 1.027 8 E CA 1.557 57.968 56.400 0.018 0.000 0.830 8 E CB -0.325 29.388 29.700 0.023 0.000 0.751 8 E HN 0.548 nan 8.360 nan 0.000 0.456 9 E N 1.027 121.230 120.200 0.005 0.000 2.241 9 E HA -0.362 3.988 4.350 0.001 0.000 0.244 9 E C 1.901 178.515 176.600 0.023 0.000 1.070 9 E CA 2.548 58.953 56.400 0.009 0.000 0.998 9 E CB -0.536 29.161 29.700 -0.004 0.000 0.879 9 E HN 0.308 nan 8.360 nan 0.000 0.501 10 A N -0.390 122.448 122.820 0.029 0.000 1.898 10 A HA -0.062 4.258 4.320 0.001 0.000 0.214 10 A C 1.896 179.528 177.584 0.080 0.000 1.183 10 A CA 1.414 53.482 52.037 0.051 0.000 0.622 10 A CB -0.339 18.703 19.000 0.069 0.000 0.824 10 A HN 0.194 nan 8.150 nan 0.000 0.444 11 R N 0.625 121.202 120.500 0.129 0.000 2.369 11 R HA 0.100 4.440 4.340 0.001 0.000 0.200 11 R C 1.310 177.715 176.300 0.175 0.000 1.046 11 R CA 0.622 56.880 56.100 0.263 0.000 1.057 11 R CB -1.679 28.850 30.300 0.381 0.000 0.888 11 R HN 0.466 nan 8.270 nan 0.000 0.474 12 A N 0.600 123.470 122.820 0.084 0.000 2.302 12 A HA 0.018 4.338 4.320 0.001 0.000 0.219 12 A C 2.000 179.587 177.584 0.005 0.000 1.243 12 A CA 0.276 52.343 52.037 0.050 0.000 0.856 12 A CB -0.182 18.840 19.000 0.036 0.000 0.893 12 A HN 0.247 nan 8.150 nan 0.000 0.491 13 K N -0.804 119.577 120.400 -0.032 0.000 2.078 13 K HA 0.090 4.411 4.320 0.001 0.000 0.203 13 K C 1.486 178.008 176.600 -0.131 0.000 1.043 13 K CA 1.328 57.568 56.287 -0.077 0.000 0.960 13 K CB -0.160 32.286 32.500 -0.089 0.000 0.761 13 K HN 0.275 nan 8.250 nan 0.000 0.448 14 G N -0.880 107.757 108.800 -0.272 0.000 3.146 14 G HA2 0.139 4.100 3.960 0.001 0.000 0.238 14 G HA3 0.139 4.100 3.960 0.001 0.000 0.238 14 G C -0.655 174.102 174.900 -0.238 0.000 1.022 14 G CA -0.288 44.638 45.100 -0.291 0.000 0.880 14 G HN 0.072 nan 8.290 nan 0.000 0.533 15 Y N 1.394 121.720 120.300 0.044 0.000 2.323 15 Y HA 0.502 5.053 4.550 0.001 0.000 0.331 15 Y C -2.167 173.746 175.900 0.022 0.000 1.092 15 Y CA -3.430 54.696 58.100 0.045 0.000 1.150 15 Y CB 1.107 39.625 38.460 0.097 0.000 1.200 15 Y HN -0.090 nan 8.280 nan 0.000 0.472 16 P HA 0.218 nan 4.420 nan 0.000 0.278 16 P C -0.906 176.422 177.300 0.047 0.000 1.238 16 P CA -0.117 63.013 63.100 0.049 0.000 0.794 16 P CB 0.787 32.472 31.700 -0.025 0.000 0.955 17 I N 2.282 122.862 120.570 0.016 0.000 2.382 17 I HA 0.279 4.450 4.170 0.001 0.000 0.286 17 I C 0.301 176.378 176.117 -0.067 0.000 1.002 17 I CA -0.622 60.685 61.300 0.011 0.000 1.135 17 I CB 1.004 39.033 38.000 0.049 0.000 1.288 17 I HN 0.323 nan 8.210 nan 0.000 0.448 18 E N 4.128 124.227 120.200 -0.168 0.000 2.134 18 E HA 0.385 4.735 4.350 0.001 0.000 0.278 18 E C -1.027 175.424 176.600 -0.248 0.000 0.959 18 E CA -0.506 55.718 56.400 -0.293 0.000 0.783 18 E CB 1.965 31.319 29.700 -0.577 0.000 1.095 18 E HN 0.432 nan 8.360 nan 0.000 0.399 19 D N 2.426 122.756 120.400 -0.117 0.000 2.619 19 D HA 0.208 4.849 4.640 0.001 0.000 0.241 19 D C -1.151 175.148 176.300 -0.001 0.000 1.087 19 D CA -0.717 53.278 54.000 -0.008 0.000 0.851 19 D CB 1.054 41.872 40.800 0.030 0.000 1.474 19 D HN 0.402 nan 8.370 nan 0.000 0.478 20 N N 0.986 119.722 118.700 0.060 0.000 2.384 20 N HA 0.440 5.180 4.740 0.001 0.000 0.301 20 N C 1.252 176.787 175.510 0.042 0.000 1.133 20 N CA -0.427 52.654 53.050 0.050 0.000 0.853 20 N CB 1.657 40.199 38.487 0.092 0.000 1.241 20 N HN 0.362 nan 8.380 nan 0.000 0.502 21 G N 0.683 109.496 108.800 0.020 0.000 2.545 21 G HA2 -0.161 3.799 3.960 0.001 0.000 0.222 21 G HA3 -0.161 3.799 3.960 0.001 0.000 0.222 21 G C 0.525 175.437 174.900 0.019 0.000 1.126 21 G CA 0.872 45.980 45.100 0.012 0.000 0.754 21 G HN 0.531 nan 8.290 nan 0.000 0.583 22 L N -0.308 120.927 121.223 0.020 0.000 2.421 22 L HA 0.463 4.804 4.340 0.001 0.000 0.263 22 L C 1.707 178.603 176.870 0.043 0.000 1.122 22 L CA -0.472 54.381 54.840 0.021 0.000 0.804 22 L CB 0.745 42.807 42.059 0.006 0.000 1.150 22 L HN 0.045 nan 8.230 nan 0.000 0.457 23 G N 0.768 109.596 108.800 0.047 0.000 3.254 23 G HA2 -0.157 3.803 3.960 0.001 0.000 0.203 23 G HA3 -0.157 3.803 3.960 0.001 0.000 0.203 23 G C 0.196 175.149 174.900 0.089 0.000 1.228 23 G CA 0.127 45.269 45.100 0.071 0.000 1.202 23 G HN 0.693 nan 8.290 nan 0.000 0.504 24 N N 0.325 119.071 118.700 0.077 0.000 2.898 24 N HA 0.390 5.131 4.740 0.001 0.000 0.245 24 N C -0.150 175.491 175.510 0.219 0.000 1.185 24 N CA -0.475 52.602 53.050 0.044 0.000 0.879 24 N CB 1.165 39.571 38.487 -0.136 0.000 1.157 24 N HN 0.355 nan 8.380 nan 0.000 0.503 25 L N -1.126 120.287 121.223 0.317 0.000 2.334 25 L HA 0.881 5.222 4.340 0.001 0.000 0.275 25 L C -0.954 176.329 176.870 0.689 0.000 1.036 25 L CA -0.757 54.353 54.840 0.450 0.000 0.807 25 L CB 1.167 43.389 42.059 0.271 0.000 1.231 25 L HN 0.238 nan 8.230 nan 0.000 0.438 26 W N 1.729 123.117 121.300 0.146 0.000 3.146 26 W HA 0.643 5.304 4.660 0.001 0.000 0.319 26 W C -1.923 174.719 176.519 0.205 0.000 1.258 26 W CA -1.433 56.049 57.345 0.229 0.000 1.189 26 W CB 0.588 30.138 29.460 0.150 0.000 1.412 26 W HN 0.510 nan 8.180 nan 0.000 0.567 27 V N 2.771 122.974 119.914 0.480 0.000 2.513 27 V HA 0.734 4.855 4.120 0.001 0.000 0.299 27 V C -0.917 175.286 176.094 0.182 0.000 1.035 27 V CA -0.791 61.678 62.300 0.281 0.000 0.889 27 V CB 1.518 33.547 31.823 0.344 0.000 0.988 27 V HN 0.624 nan 8.190 nan 0.000 0.440 28 V N 7.697 127.656 119.914 0.075 0.000 2.644 28 V HA 0.633 4.753 4.120 0.001 0.000 0.295 28 V C -0.581 175.481 176.094 -0.053 0.000 1.053 28 V CA -0.327 61.981 62.300 0.014 0.000 0.987 28 V CB 1.400 33.183 31.823 -0.066 0.000 1.006 28 V HN 0.870 nan 8.190 nan 0.000 0.472 29 L N 7.554 128.708 121.223 -0.116 0.000 2.381 29 L HA 0.614 4.955 4.340 0.001 0.000 0.268 29 L C -2.242 174.598 176.870 -0.051 0.000 0.997 29 L CA -1.857 52.865 54.840 -0.197 0.000 0.818 29 L CB 2.341 44.233 42.059 -0.277 0.000 1.310 29 L HN 0.519 nan 8.230 nan 0.000 0.416 30 P HA 0.097 nan 4.420 nan 0.000 0.282 30 P C 0.086 177.424 177.300 0.063 0.000 1.286 30 P CA -0.400 62.743 63.100 0.071 0.000 0.777 30 P CB 1.115 32.897 31.700 0.138 0.000 1.184 31 R N 0.316 120.854 120.500 0.065 0.000 2.075 31 R HA -0.148 4.193 4.340 0.001 0.000 0.230 31 R C 2.144 178.526 176.300 0.137 0.000 1.140 31 R CA 1.996 58.143 56.100 0.078 0.000 0.928 31 R CB -1.241 29.099 30.300 0.067 0.000 0.834 31 R HN 0.385 nan 8.270 nan 0.000 0.429 32 E N 1.076 121.350 120.200 0.123 0.000 1.995 32 E HA -0.215 4.136 4.350 0.001 0.000 0.207 32 E C 1.713 178.408 176.600 0.158 0.000 1.016 32 E CA 1.572 58.048 56.400 0.127 0.000 0.865 32 E CB -0.677 29.085 29.700 0.103 0.000 0.797 32 E HN 0.386 nan 8.360 nan 0.000 0.491 33 R N 0.559 121.165 120.500 0.177 0.000 2.416 33 R HA -0.096 4.244 4.340 0.001 0.000 0.205 33 R C 1.778 178.202 176.300 0.207 0.000 1.150 33 R CA 0.132 56.353 56.100 0.202 0.000 1.139 33 R CB -0.589 29.883 30.300 0.287 0.000 0.861 33 R HN 0.143 nan 8.270 nan 0.000 0.480 34 F N 1.768 121.727 119.950 0.016 0.000 2.123 34 F HA -0.040 4.488 4.527 0.001 0.000 0.289 34 F C 2.227 178.005 175.800 -0.036 0.000 1.099 34 F CA 1.110 59.074 58.000 -0.059 0.000 1.234 34 F CB -0.342 38.610 39.000 -0.080 0.000 1.034 34 F HN -0.238 nan 8.300 nan 0.000 0.479 35 K N 1.259 121.486 120.400 -0.288 0.000 2.015 35 K HA -0.293 4.027 4.320 0.001 0.000 0.220 35 K C 2.067 178.528 176.600 -0.232 0.000 1.055 35 K CA 2.678 58.739 56.287 -0.377 0.000 0.951 35 K CB -0.962 31.464 32.500 -0.124 0.000 0.725 35 K HN 0.636 nan 8.250 nan 0.000 0.449 36 E N -0.418 119.744 120.200 -0.063 0.000 2.051 36 E HA -0.192 4.158 4.350 0.001 0.000 0.192 36 E C 1.893 178.556 176.600 0.105 0.000 0.991 36 E CA 1.109 57.522 56.400 0.021 0.000 0.799 36 E CB -0.333 29.400 29.700 0.055 0.000 0.748 36 E HN 0.252 nan 8.360 nan 0.000 0.449 37 E N 0.730 121.012 120.200 0.138 0.000 2.031 37 E HA -0.176 4.174 4.350 0.001 0.000 0.193 37 E C 2.009 178.765 176.600 0.260 0.000 0.994 37 E CA 1.282 57.867 56.400 0.309 0.000 0.800 37 E CB -0.343 29.530 29.700 0.288 0.000 0.752 37 E HN 0.257 nan 8.360 nan 0.000 0.447 38 M N 0.985 120.503 119.600 -0.137 0.000 2.144 38 M HA -0.167 4.314 4.480 0.001 0.000 0.260 38 M C 1.990 178.339 176.300 0.081 0.000 1.067 38 M CA 1.797 56.922 55.300 -0.292 0.000 1.095 38 M CB -0.501 31.617 32.600 -0.804 0.000 1.365 38 M HN 0.078 nan 8.290 nan 0.000 0.406 39 A N -1.530 121.322 122.820 0.054 0.000 1.873 39 A HA -0.237 4.084 4.320 0.001 0.000 0.215 39 A C 2.233 179.991 177.584 0.291 0.000 1.186 39 A CA 1.967 54.080 52.037 0.126 0.000 0.616 39 A CB -1.444 17.581 19.000 0.042 0.000 0.823 39 A HN 0.797 nan 8.150 nan 0.000 0.442 40 H N -2.274 116.935 119.070 0.232 0.000 2.431 40 H HA -0.234 4.323 4.556 0.001 0.000 0.297 40 H C 1.208 176.733 175.328 0.327 0.000 1.115 40 H CA 1.664 57.858 56.048 0.244 0.000 1.277 40 H CB -0.140 29.771 29.762 0.248 0.000 1.372 40 H HN 0.550 nan 8.280 nan 0.000 0.516 41 Y N 1.409 121.835 120.300 0.211 0.000 2.751 41 Y HA -0.094 4.456 4.550 0.001 0.000 0.310 41 Y C 1.922 178.079 175.900 0.429 0.000 1.176 41 Y CA 0.997 59.289 58.100 0.319 0.000 1.360 41 Y CB -0.261 38.434 38.460 0.393 0.000 0.999 41 Y HN 0.423 nan 8.280 nan 0.000 0.532 42 K N -0.472 120.174 120.400 0.409 0.000 2.387 42 K HA 0.432 4.752 4.320 0.001 0.000 0.198 42 K C 0.404 177.109 176.600 0.176 0.000 1.022 42 K CA 0.148 56.589 56.287 0.256 0.000 1.128 42 K CB 0.230 32.798 32.500 0.114 0.000 0.853 42 K HN 0.032 nan 8.250 nan 0.000 0.523 43 A N 2.184 125.112 122.820 0.179 0.000 2.410 43 A HA 0.234 4.555 4.320 0.001 0.000 0.292 43 A C 0.644 178.211 177.584 -0.027 0.000 1.232 43 A CA -0.246 51.853 52.037 0.105 0.000 0.893 43 A CB -0.312 18.771 19.000 0.138 0.000 1.131 43 A HN 0.663 nan 8.150 nan 0.000 0.530 44 M N 2.047 121.631 119.600 -0.027 0.000 2.818 44 M HA -0.186 4.295 4.480 0.001 0.000 0.194 44 M C 0.864 177.109 176.300 -0.091 0.000 0.586 44 M CA 0.769 56.017 55.300 -0.087 0.000 0.664 44 M CB -1.454 31.038 32.600 -0.180 0.000 2.418 44 M HN 1.596 nan 8.290 nan 0.000 0.517 45 G N 2.244 111.066 108.800 0.036 0.000 2.891 45 G HA2 -0.105 3.855 3.960 0.001 0.000 0.336 45 G HA3 -0.105 3.855 3.960 0.001 0.000 0.336 45 G C -0.191 174.856 174.900 0.244 0.000 0.202 45 G CA 0.121 45.338 45.100 0.195 0.000 1.222 45 G HN 0.588 nan 8.290 nan 0.000 0.344 46 F N 1.534 121.645 119.950 0.269 0.000 2.500 46 F HA -0.141 4.386 4.527 0.001 0.000 0.409 46 F C 1.988 177.945 175.800 0.262 0.000 0.982 46 F CA 0.609 58.746 58.000 0.228 0.000 1.163 46 F CB 0.147 39.289 39.000 0.238 0.000 0.942 46 F HN 0.529 nan 8.300 nan 0.000 0.535 47 N N 2.728 121.604 118.700 0.293 0.000 2.323 47 N HA -0.332 4.408 4.740 0.001 0.000 0.199 47 N C 0.892 176.558 175.510 0.260 0.000 0.986 47 N CA 1.916 55.103 53.050 0.229 0.000 0.912 47 N CB -0.310 38.268 38.487 0.151 0.000 0.984 47 N HN 0.707 nan 8.380 nan 0.000 0.461 48 F N -2.017 117.946 119.950 0.022 0.000 2.796 48 F HA -0.185 4.342 4.527 0.001 0.000 0.285 48 F C 0.827 176.498 175.800 -0.215 0.000 0.742 48 F CA -0.110 57.810 58.000 -0.133 0.000 1.460 48 F CB -1.539 37.248 39.000 -0.354 0.000 1.656 48 F HN -0.056 nan 8.300 nan 0.000 0.390 49 L N 1.325 122.484 121.223 -0.106 0.000 2.834 49 L HA 0.371 4.711 4.340 0.001 0.000 0.252 49 L C 1.579 178.308 176.870 -0.235 0.000 1.152 49 L CA 1.116 55.867 54.840 -0.149 0.000 0.898 49 L CB -1.217 40.777 42.059 -0.108 0.000 1.078 49 L HN 0.313 nan 8.230 nan 0.000 0.439 50 A N 0.468 123.074 122.820 -0.357 0.000 2.616 50 A HA -0.041 4.279 4.320 0.001 0.000 0.242 50 A C 0.172 177.574 177.584 -0.304 0.000 0.987 50 A CA 0.996 52.781 52.037 -0.419 0.000 0.800 50 A CB -0.356 18.305 19.000 -0.565 0.000 0.883 50 A HN 0.619 nan 8.150 nan 0.000 0.496 51 D N 0.436 120.634 120.400 -0.337 0.000 2.575 51 D HA 0.713 5.353 4.640 0.001 0.000 0.236 51 D C -0.442 175.659 176.300 -0.332 0.000 1.075 51 D CA -0.369 53.458 54.000 -0.288 0.000 0.860 51 D CB 1.180 41.815 40.800 -0.275 0.000 1.475 51 D HN 0.791 nan 8.370 nan 0.000 0.474 52 I N 1.125 121.517 120.570 -0.296 0.000 2.994 52 I HA 0.765 4.936 4.170 0.001 0.000 0.306 52 I C -1.978 173.980 176.117 -0.265 0.000 1.195 52 I CA -0.925 60.160 61.300 -0.359 0.000 1.001 52 I CB 2.087 39.755 38.000 -0.554 0.000 1.244 52 I HN 0.337 nan 8.210 nan 0.000 0.437 53 V N 3.745 123.505 119.914 -0.256 0.000 2.841 53 V HA 0.891 5.012 4.120 0.001 0.000 0.310 53 V C -0.470 175.530 176.094 -0.157 0.000 1.090 53 V CA 0.050 62.248 62.300 -0.171 0.000 0.930 53 V CB 1.938 33.684 31.823 -0.128 0.000 1.014 53 V HN 1.041 nan 8.190 nan 0.000 0.425 54 G N 5.944 114.677 108.800 -0.112 0.000 2.468 54 G HA2 0.608 4.568 3.960 0.001 0.000 0.315 54 G HA3 0.608 4.568 3.960 0.001 0.000 0.315 54 G C -1.298 173.542 174.900 -0.101 0.000 1.203 54 G CA -0.432 44.618 45.100 -0.084 0.000 0.962 54 G HN 0.614 nan 8.290 nan 0.000 0.476 55 L N 1.781 122.903 121.223 -0.168 0.000 2.325 55 L HA 0.496 4.837 4.340 0.001 0.000 0.279 55 L C -0.167 176.481 176.870 -0.371 0.000 1.054 55 L CA -0.737 53.900 54.840 -0.338 0.000 0.804 55 L CB 1.983 43.704 42.059 -0.564 0.000 1.200 55 L HN 0.509 nan 8.230 nan 0.000 0.436 56 D N 0.018 120.170 120.400 -0.413 0.000 2.462 56 D HA 0.261 4.902 4.640 0.001 0.000 0.245 56 D C -0.139 175.887 176.300 -0.457 0.000 1.122 56 D CA -0.279 53.486 54.000 -0.392 0.000 0.864 56 D CB 0.606 41.270 40.800 -0.227 0.000 1.098 56 D HN 0.351 nan 8.370 nan 0.000 0.541 57 Y N 2.380 122.496 120.300 -0.308 0.000 2.529 57 Y HA 0.158 4.708 4.550 0.001 0.000 0.290 57 Y C 0.683 176.494 175.900 -0.148 0.000 1.177 57 Y CA -0.280 57.664 58.100 -0.261 0.000 1.305 57 Y CB -0.186 38.062 38.460 -0.353 0.000 1.047 57 Y HN 0.419 nan 8.280 nan 0.000 0.522 58 L N 0.223 121.379 121.223 -0.111 0.000 2.456 58 L HA 0.159 4.499 4.340 0.001 0.000 0.272 58 L C 0.938 177.820 176.870 0.020 0.000 1.189 58 L CA 0.539 55.333 54.840 -0.076 0.000 0.846 58 L CB 0.193 42.143 42.059 -0.183 0.000 1.111 58 L HN 0.310 nan 8.230 nan 0.000 0.475 59 T N 2.398 116.985 114.554 0.054 0.000 4.595 59 T HA -0.256 4.094 4.350 0.001 0.000 0.311 59 T C -0.524 174.254 174.700 0.130 0.000 1.052 59 T CA 1.422 63.562 62.100 0.068 0.000 2.205 59 T CB -2.452 66.442 68.868 0.043 0.000 1.872 59 T HN 0.721 nan 8.240 nan 0.000 0.961 60 Y N 1.960 122.278 120.300 0.031 0.000 2.387 60 Y HA 0.528 5.079 4.550 0.001 0.000 0.336 60 Y C -1.355 174.566 175.900 0.035 0.000 1.067 60 Y CA -2.074 56.061 58.100 0.059 0.000 1.114 60 Y CB 1.512 40.052 38.460 0.135 0.000 1.208 60 Y HN -0.138 nan 8.280 nan 0.000 0.458 61 P HA -0.177 nan 4.420 nan 0.000 0.213 61 P C -0.568 176.671 177.300 -0.101 0.000 1.176 61 P CA 1.537 64.472 63.100 -0.275 0.000 0.919 61 P CB 0.227 31.692 31.700 -0.392 0.000 0.791 62 D N 1.168 121.534 120.400 -0.055 0.000 2.256 62 D HA 0.226 4.867 4.640 0.001 0.000 0.250 62 D C -1.954 174.472 176.300 0.211 0.000 1.093 62 D CA -1.490 52.573 54.000 0.105 0.000 0.882 62 D CB 0.583 41.457 40.800 0.123 0.000 1.185 62 D HN 0.233 nan 8.370 nan 0.000 0.437 63 P HA 0.218 nan 4.420 nan 0.000 0.275 63 P C -0.253 177.052 177.300 0.009 0.000 1.228 63 P CA -0.544 62.595 63.100 0.064 0.000 0.786 63 P CB 1.390 33.111 31.700 0.035 0.000 0.927 64 R N 2.202 122.680 120.500 -0.036 0.000 2.912 64 R HA 0.449 4.790 4.340 0.001 0.000 0.262 64 R C -1.448 174.876 176.300 0.040 0.000 1.057 64 R CA -2.087 53.977 56.100 -0.060 0.000 0.981 64 R CB -0.956 29.153 30.300 -0.319 0.000 1.201 64 R HN 0.260 nan 8.270 nan 0.000 0.484 65 P HA -0.153 nan 4.420 nan 0.000 0.206 65 P C -0.422 176.960 177.300 0.136 0.000 1.142 65 P CA 1.505 64.675 63.100 0.116 0.000 0.946 65 P CB 0.262 32.005 31.700 0.072 0.000 0.777 66 E N -2.522 117.822 120.200 0.241 0.000 2.227 66 E HA 0.275 4.626 4.350 0.001 0.000 0.268 66 E C 0.879 177.516 176.600 0.062 0.000 0.907 66 E CA -0.568 55.918 56.400 0.144 0.000 0.786 66 E CB 1.008 30.817 29.700 0.181 0.000 1.191 66 E HN -0.099 nan 8.360 nan 0.000 0.411 67 R N 2.220 122.695 120.500 -0.041 0.000 2.136 67 R HA -0.129 4.211 4.340 0.001 0.000 0.242 67 R C -0.066 176.008 176.300 -0.376 0.000 1.131 67 R CA 1.472 57.406 56.100 -0.277 0.000 0.937 67 R CB -0.136 29.828 30.300 -0.560 0.000 0.863 67 R HN 0.386 nan 8.270 nan 0.000 0.435 68 F N -0.592 119.299 119.950 -0.098 0.000 2.403 68 F HA 0.611 5.139 4.527 0.001 0.000 0.326 68 F C 0.358 176.084 175.800 -0.123 0.000 1.081 68 F CA -0.502 57.413 58.000 -0.143 0.000 1.041 68 F CB 1.652 40.555 39.000 -0.161 0.000 1.234 68 F HN 0.172 nan 8.300 nan 0.000 0.503 69 A N 0.721 123.553 122.820 0.020 0.000 2.594 69 A HA 0.839 5.160 4.320 0.001 0.000 0.295 69 A C -1.812 175.757 177.584 -0.025 0.000 1.071 69 A CA -0.731 51.278 52.037 -0.046 0.000 0.685 69 A CB 1.485 20.346 19.000 -0.232 0.000 1.285 69 A HN 0.519 nan 8.150 nan 0.000 0.405 70 V N 0.538 120.464 119.914 0.020 0.000 2.789 70 V HA 0.700 4.820 4.120 0.001 0.000 0.311 70 V C -0.565 175.562 176.094 0.056 0.000 1.073 70 V CA -0.610 61.681 62.300 -0.015 0.000 0.921 70 V CB 1.796 33.604 31.823 -0.025 0.000 1.009 70 V HN 0.804 nan 8.190 nan 0.000 0.426 71 V N 3.402 123.276 119.914 -0.066 0.000 2.769 71 V HA 0.648 4.768 4.120 0.001 0.000 0.312 71 V C -1.277 174.694 176.094 -0.204 0.000 1.061 71 V CA -0.688 61.634 62.300 0.036 0.000 0.931 71 V CB 2.017 33.851 31.823 0.018 0.000 1.010 71 V HN 0.772 nan 8.190 nan 0.000 0.433 72 Y N 0.706 120.888 120.300 -0.197 0.000 2.602 72 Y HA 0.621 5.172 4.550 0.001 0.000 0.342 72 Y C 0.139 175.671 175.900 -0.613 0.000 1.029 72 Y CA -1.340 56.558 58.100 -0.335 0.000 1.080 72 Y CB 1.783 40.075 38.460 -0.279 0.000 1.284 72 Y HN 0.595 nan 8.280 nan 0.000 0.485 73 E N 2.221 122.074 120.200 -0.578 0.000 2.731 73 E HA 0.364 4.714 4.350 0.001 0.000 0.248 73 E C -1.803 174.383 176.600 -0.690 0.000 1.084 73 E CA -0.205 55.650 56.400 -0.909 0.000 0.776 73 E CB 0.447 29.461 29.700 -1.144 0.000 1.404 73 E HN 0.588 nan 8.360 nan 0.000 0.395 74 L N 3.137 123.912 121.223 -0.747 0.000 2.367 74 L HA 0.456 4.797 4.340 0.001 0.000 0.275 74 L C -0.312 176.376 176.870 -0.303 0.000 1.129 74 L CA -0.536 53.959 54.840 -0.575 0.000 0.839 74 L CB 0.807 42.501 42.059 -0.609 0.000 1.133 74 L HN 0.147 nan 8.230 nan 0.000 0.453 75 V N 1.551 121.440 119.914 -0.042 0.000 2.888 75 V HA 0.189 4.310 4.120 0.001 0.000 0.309 75 V C -0.074 176.190 176.094 0.284 0.000 1.114 75 V CA -0.609 61.791 62.300 0.166 0.000 0.940 75 V CB 2.109 33.943 31.823 0.017 0.000 1.021 75 V HN 0.768 nan 8.190 nan 0.000 0.426 76 S N 5.143 121.055 115.700 0.352 0.000 2.681 76 S HA 0.397 4.868 4.470 0.001 0.000 0.313 76 S C 0.081 174.768 174.600 0.146 0.000 1.137 76 S CA -0.615 57.716 58.200 0.218 0.000 1.045 76 S CB -0.855 62.428 63.200 0.138 0.000 1.208 76 S HN 0.529 nan 8.310 nan 0.000 0.523 77 L N 6.136 127.428 121.223 0.115 0.000 2.737 77 L HA 0.023 4.364 4.340 0.001 0.000 0.279 77 L C -1.513 175.426 176.870 0.115 0.000 1.200 77 L CA -0.929 53.953 54.840 0.071 0.000 0.952 77 L CB -0.195 41.860 42.059 -0.006 0.000 1.240 77 L HN 0.439 nan 8.230 nan 0.000 0.486 78 P HA -0.098 nan 4.420 nan 0.000 0.222 78 P C 1.333 178.701 177.300 0.114 0.000 1.147 78 P CA 0.992 64.149 63.100 0.095 0.000 0.790 78 P CB 0.298 32.038 31.700 0.067 0.000 0.780 79 G N -2.830 106.039 108.800 0.116 0.000 3.141 79 G HA2 -0.067 3.893 3.960 0.001 0.000 0.218 79 G HA3 -0.067 3.893 3.960 0.001 0.000 0.218 79 G C 0.700 175.788 174.900 0.313 0.000 1.170 79 G CA -0.317 44.869 45.100 0.144 0.000 0.769 79 G HN 0.265 nan 8.290 nan 0.000 0.546 80 W N -0.080 121.228 121.300 0.012 0.000 2.445 80 W HA 0.323 4.983 4.660 0.001 0.000 0.446 80 W C 1.829 178.353 176.519 0.007 0.000 1.544 80 W CA 0.171 57.523 57.345 0.011 0.000 1.163 80 W CB 0.670 30.138 29.460 0.013 0.000 2.094 80 W HN -0.021 nan 8.180 nan 0.000 0.574 81 K N -0.733 119.699 120.400 0.053 0.000 2.431 81 K HA 0.033 4.354 4.320 0.001 0.000 0.213 81 K C 0.588 177.176 176.600 -0.020 0.000 1.258 81 K CA 0.553 56.779 56.287 -0.101 0.000 0.845 81 K CB -0.156 32.171 32.500 -0.287 0.000 1.498 81 K HN -0.076 nan 8.250 nan 0.000 0.451 82 D N 1.172 121.569 120.400 -0.005 0.000 2.460 82 D HA 0.138 4.779 4.640 0.001 0.000 0.229 82 D C -0.203 176.122 176.300 0.043 0.000 1.170 82 D CA 0.196 54.198 54.000 0.003 0.000 0.827 82 D CB 0.358 41.144 40.800 -0.024 0.000 0.973 82 D HN 0.208 nan 8.370 nan 0.000 0.496 83 G N 1.322 110.178 108.800 0.093 0.000 2.327 83 G HA2 0.287 4.248 3.960 0.001 0.000 0.302 83 G HA3 0.287 4.248 3.960 0.001 0.000 0.302 83 G C 0.397 175.344 174.900 0.078 0.000 1.113 83 G CA -0.527 44.638 45.100 0.108 0.000 0.921 83 G HN -0.010 nan 8.290 nan 0.000 0.425 84 D N 0.268 120.708 120.400 0.066 0.000 2.473 84 D HA 0.267 4.908 4.640 0.001 0.000 0.230 84 D C 1.544 177.887 176.300 0.071 0.000 1.097 84 D CA 0.616 54.651 54.000 0.057 0.000 0.861 84 D CB 0.533 41.357 40.800 0.040 0.000 1.114 84 D HN 0.795 nan 8.370 nan 0.000 0.500 85 G N 0.549 109.405 108.800 0.093 0.000 2.260 85 G HA2 -0.220 3.741 3.960 0.001 0.000 0.179 85 G HA3 -0.220 3.741 3.960 0.001 0.000 0.179 85 G C 0.326 175.313 174.900 0.146 0.000 1.002 85 G CA -0.076 45.086 45.100 0.103 0.000 0.677 85 G HN 0.768 nan 8.290 nan 0.000 0.486 86 S N 0.596 116.403 115.700 0.177 0.000 3.184 86 S HA 0.285 4.755 4.470 0.001 0.000 0.376 86 S C 0.310 175.130 174.600 0.367 0.000 1.163 86 S CA 0.808 59.172 58.200 0.273 0.000 1.314 86 S CB 0.620 64.012 63.200 0.320 0.000 0.962 86 S HN 0.883 nan 8.310 nan 0.000 0.543 87 R N 2.939 123.608 120.500 0.282 0.000 2.621 87 R HA 0.727 5.067 4.340 0.001 0.000 0.292 87 R C -1.177 175.331 176.300 0.346 0.000 0.969 87 R CA -0.964 55.275 56.100 0.232 0.000 0.887 87 R CB 1.074 31.444 30.300 0.116 0.000 1.180 87 R HN 0.753 nan 8.270 nan 0.000 0.450 88 F N 1.481 121.401 119.950 -0.050 0.000 2.744 88 F HA 0.516 5.044 4.527 0.001 0.000 0.311 88 F C -2.114 173.707 175.800 0.035 0.000 1.144 88 F CA -1.483 56.578 58.000 0.103 0.000 0.938 88 F CB 0.466 39.519 39.000 0.089 0.000 1.292 88 F HN 0.279 nan 8.300 nan 0.000 0.444 89 F N 1.404 121.102 119.950 -0.420 0.000 2.362 89 F HA 0.849 5.377 4.527 0.001 0.000 0.340 89 F C 0.163 175.671 175.800 -0.485 0.000 1.088 89 F CA -0.861 56.815 58.000 -0.540 0.000 1.096 89 F CB 1.293 39.960 39.000 -0.555 0.000 1.486 89 F HN 0.587 nan 8.300 nan 0.000 0.500 90 V N 0.958 120.896 119.914 0.040 0.000 2.915 90 V HA 0.471 4.592 4.120 0.001 0.000 0.282 90 V C -1.421 174.803 176.094 0.216 0.000 1.445 90 V CA -0.660 61.691 62.300 0.085 0.000 0.953 90 V CB 1.759 33.455 31.823 -0.211 0.000 1.140 90 V HN 0.912 nan 8.190 nan 0.000 0.440 91 R N 4.826 125.479 120.500 0.256 0.000 2.912 91 R HA 0.974 5.314 4.340 0.001 0.000 0.262 91 R C -1.675 174.682 176.300 0.095 0.000 1.057 91 R CA -0.282 55.978 56.100 0.266 0.000 0.981 91 R CB 2.448 33.037 30.300 0.481 0.000 1.201 91 R HN 1.615 nan 8.270 nan 0.000 0.484 92 V N -1.130 118.851 119.914 0.112 0.000 2.653 92 V HA 0.413 4.534 4.120 0.001 0.000 0.298 92 V C -1.475 174.754 176.094 0.224 0.000 1.097 92 V CA -1.171 61.150 62.300 0.035 0.000 0.908 92 V CB 0.839 32.460 31.823 -0.337 0.000 1.024 92 V HN 0.652 nan 8.190 nan 0.000 0.435 93 Y N 3.206 123.495 120.300 -0.019 0.000 2.425 93 Y HA 0.648 5.199 4.550 0.001 0.000 0.331 93 Y C 0.586 176.499 175.900 0.022 0.000 1.157 93 Y CA -0.813 57.304 58.100 0.028 0.000 1.372 93 Y CB 1.447 39.916 38.460 0.016 0.000 1.253 93 Y HN 0.614 nan 8.280 nan 0.000 0.536 94 V N 5.422 125.449 119.914 0.188 0.000 2.487 94 V HA 0.362 4.483 4.120 0.001 0.000 0.298 94 V C -2.325 173.869 176.094 0.166 0.000 1.028 94 V CA -2.716 59.661 62.300 0.127 0.000 0.860 94 V CB 1.775 33.633 31.823 0.057 0.000 0.991 94 V HN 0.571 nan 8.190 nan 0.000 0.427 95 P HA -0.014 nan 4.420 nan 0.000 0.263 95 P C 0.867 178.257 177.300 0.150 0.000 1.175 95 P CA 0.437 63.609 63.100 0.119 0.000 0.761 95 P CB 0.803 32.550 31.700 0.079 0.000 0.794 96 E N 2.865 123.169 120.200 0.174 0.000 2.051 96 E HA -0.257 4.093 4.350 0.001 0.000 0.192 96 E C 1.322 178.001 176.600 0.133 0.000 0.991 96 E CA 1.268 57.807 56.400 0.231 0.000 0.799 96 E CB 0.001 29.790 29.700 0.149 0.000 0.748 96 E HN 0.517 nan 8.360 nan 0.000 0.449 97 E N -0.413 119.848 120.200 0.101 0.000 2.489 97 E HA -0.067 4.284 4.350 0.001 0.000 0.193 97 E C -0.291 176.354 176.600 0.074 0.000 1.057 97 E CA 0.216 56.671 56.400 0.092 0.000 0.866 97 E CB 0.392 30.141 29.700 0.081 0.000 0.916 97 E HN 0.067 nan 8.360 nan 0.000 0.500 98 D N 0.754 121.190 120.400 0.060 0.000 2.886 98 D HA 0.107 4.747 4.640 0.001 0.000 0.355 98 D C -2.463 173.850 176.300 0.021 0.000 1.274 98 D CA -1.964 52.063 54.000 0.045 0.000 0.836 98 D CB 0.775 41.603 40.800 0.046 0.000 1.109 98 D HN -0.004 nan 8.370 nan 0.000 0.488 99 P HA 0.102 nan 4.420 nan 0.000 0.259 99 P C -0.430 176.848 177.300 -0.037 0.000 1.635 99 P CA 0.087 63.147 63.100 -0.066 0.000 1.199 99 P CB 0.073 31.704 31.700 -0.115 0.000 1.850 100 R N 1.800 122.281 120.500 -0.032 0.000 2.888 100 R HA 0.815 5.155 4.340 0.001 0.000 0.264 100 R C -1.045 175.223 176.300 -0.053 0.000 1.045 100 R CA -1.191 54.893 56.100 -0.027 0.000 0.962 100 R CB 1.770 32.076 30.300 0.010 0.000 1.210 100 R HN 0.194 nan 8.270 nan 0.000 0.479 101 L N 1.369 122.564 121.223 -0.046 0.000 3.679 101 L HA 0.219 4.559 4.340 0.001 0.000 0.250 101 L C -2.862 174.068 176.870 0.100 0.000 0.994 101 L CA -1.019 53.819 54.840 -0.003 0.000 1.310 101 L CB 1.427 43.397 42.059 -0.147 0.000 1.929 101 L HN 0.381 nan 8.230 nan 0.000 0.672 102 P HA 0.010 nan 4.420 nan 0.000 0.259 102 P C 0.178 177.624 177.300 0.243 0.000 1.163 102 P CA 0.678 63.876 63.100 0.164 0.000 0.760 102 P CB 0.385 32.143 31.700 0.097 0.000 0.762 103 T N 2.077 116.772 114.554 0.235 0.000 2.649 103 T HA 0.034 4.384 4.350 0.001 0.000 0.337 103 T C 0.932 175.752 174.700 0.201 0.000 1.070 103 T CA 0.064 62.332 62.100 0.280 0.000 1.052 103 T CB 0.067 69.036 68.868 0.168 0.000 0.994 103 T HN 0.099 nan 8.240 nan 0.000 0.544 104 V N 1.516 121.582 119.914 0.253 0.000 3.337 104 V HA 0.097 4.218 4.120 0.001 0.000 0.307 104 V C 2.051 178.329 176.094 0.306 0.000 1.505 104 V CA 0.421 62.889 62.300 0.280 0.000 1.072 104 V CB -0.001 32.090 31.823 0.447 0.000 0.929 104 V HN 1.101 nan 8.190 nan 0.000 0.455 105 T N -1.350 113.274 114.554 0.116 0.000 3.202 105 T HA -0.073 4.278 4.350 0.001 0.000 0.267 105 T C 0.396 174.568 174.700 -0.880 0.000 1.183 105 T CA 0.888 62.905 62.100 -0.139 0.000 1.055 105 T CB -0.405 68.420 68.868 -0.073 0.000 0.898 105 T HN 0.528 nan 8.240 nan 0.000 0.555 113 F N 0.559 120.535 119.950 0.042 0.000 2.616 113 F HA 0.538 5.065 4.527 0.001 0.000 0.278 113 F C 0.442 176.249 175.800 0.013 0.000 1.125 113 F CA -0.406 57.640 58.000 0.076 0.000 1.056 113 F CB 0.113 39.165 39.000 0.087 0.000 1.992 113 F HN -0.220 nan 8.300 nan 0.000 0.571 114 L N 0.933 122.303 121.223 0.245 0.000 3.084 114 L HA 0.267 4.607 4.340 0.001 0.000 0.238 114 L C 1.093 177.868 176.870 -0.158 0.000 1.327 114 L CA -0.013 54.835 54.840 0.015 0.000 1.094 114 L CB -0.911 41.179 42.059 0.053 0.000 1.477 114 L HN 0.467 nan 8.230 nan 0.000 0.514 115 E N 0.065 120.152 120.200 -0.188 0.000 2.007 115 E HA -0.221 4.130 4.350 0.001 0.000 0.203 115 E C 1.627 177.314 176.600 -1.521 0.000 1.020 115 E CA 1.325 57.387 56.400 -0.563 0.000 0.845 115 E CB 0.097 29.732 29.700 -0.108 0.000 0.779 115 E HN 0.373 nan 8.360 nan 0.000 0.466 116 R N 0.972 120.989 120.500 -0.804 0.000 2.136 116 R HA -0.208 4.133 4.340 0.001 0.000 0.242 116 R C 2.167 178.195 176.300 -0.453 0.000 1.131 116 R CA 1.538 57.339 56.100 -0.499 0.000 0.937 116 R CB -0.999 29.224 30.300 -0.127 0.000 0.863 116 R HN 0.217 nan 8.270 nan 0.000 0.435 117 E N 0.274 120.265 120.200 -0.348 0.000 2.037 117 E HA -0.174 4.177 4.350 0.001 0.000 0.214 117 E C 2.151 178.586 176.600 -0.276 0.000 1.041 117 E CA 1.670 57.920 56.400 -0.250 0.000 0.872 117 E CB -0.817 28.749 29.700 -0.223 0.000 0.785 117 E HN 0.092 nan 8.360 nan 0.000 0.476 118 V N 0.687 120.375 119.914 -0.377 0.000 2.311 118 V HA -0.337 3.784 4.120 0.001 0.000 0.256 118 V C 2.123 178.014 176.094 -0.337 0.000 1.077 118 V CA 2.282 64.256 62.300 -0.543 0.000 1.067 118 V CB -0.894 30.671 31.823 -0.431 0.000 0.659 118 V HN 0.247 nan 8.190 nan 0.000 0.451 119 Y N -0.072 120.136 120.300 -0.154 0.000 2.114 119 Y HA -0.114 4.436 4.550 0.001 0.000 0.284 119 Y C 2.543 178.458 175.900 0.025 0.000 1.119 119 Y CA 0.403 58.487 58.100 -0.026 0.000 1.108 119 Y CB -1.594 36.867 38.460 0.003 0.000 0.995 119 Y HN 0.220 nan 8.280 nan 0.000 0.491 120 D N 0.592 121.069 120.400 0.129 0.000 2.412 120 D HA -0.238 4.402 4.640 0.001 0.000 0.191 120 D C 2.010 178.338 176.300 0.047 0.000 1.019 120 D CA 2.170 56.201 54.000 0.052 0.000 0.866 120 D CB -0.136 40.651 40.800 -0.021 0.000 0.966 120 D HN 0.156 nan 8.370 nan 0.000 0.459 121 L N 0.094 121.346 121.223 0.049 0.000 1.990 121 L HA -0.169 4.172 4.340 0.001 0.000 0.213 121 L C 2.499 179.431 176.870 0.102 0.000 1.072 121 L CA 1.541 56.428 54.840 0.077 0.000 0.755 121 L CB -1.292 40.858 42.059 0.151 0.000 0.889 121 L HN 0.163 nan 8.230 nan 0.000 0.432 122 F N 0.603 120.584 119.950 0.052 0.000 2.065 122 F HA -0.163 4.364 4.527 0.001 0.000 0.298 122 F C 2.213 178.009 175.800 -0.007 0.000 1.112 122 F CA 1.424 59.434 58.000 0.017 0.000 1.212 122 F CB -1.155 37.886 39.000 0.068 0.000 0.975 122 F HN 0.073 nan 8.300 nan 0.000 0.476 123 G N 1.321 110.075 108.800 -0.076 0.000 2.838 123 G HA2 -0.320 3.641 3.960 0.001 0.000 0.215 123 G HA3 -0.320 3.641 3.960 0.001 0.000 0.215 123 G C 1.757 176.552 174.900 -0.174 0.000 1.327 123 G CA 1.977 46.973 45.100 -0.172 0.000 0.802 123 G HN 0.487 nan 8.290 nan 0.000 0.658 124 I N 0.276 120.790 120.570 -0.093 0.000 2.110 124 I HA -0.086 4.085 4.170 0.001 0.000 0.236 124 I C 2.088 178.156 176.117 -0.082 0.000 1.068 124 I CA 0.548 61.802 61.300 -0.078 0.000 1.333 124 I CB -0.910 37.065 38.000 -0.041 0.000 1.054 124 I HN 0.061 nan 8.210 nan 0.000 0.402 125 V N 0.088 119.960 119.914 -0.070 0.000 4.308 125 V HA -0.010 4.111 4.120 0.001 0.000 0.265 125 V C 1.221 177.116 176.094 -0.332 0.000 0.981 125 V CA 0.321 62.614 62.300 -0.012 0.000 0.740 125 V CB -0.075 31.795 31.823 0.077 0.000 1.144 125 V HN 0.068 nan 8.190 nan 0.000 0.363 126 F N -1.522 118.088 119.950 -0.567 0.000 2.289 126 F HA 0.199 4.726 4.527 0.001 0.000 0.280 126 F C 1.949 177.535 175.800 -0.357 0.000 1.045 126 F CA 0.912 58.454 58.000 -0.764 0.000 1.236 126 F CB -0.496 38.037 39.000 -0.779 0.000 1.116 126 F HN 0.423 nan 8.300 nan 0.000 0.550 127 E N 0.261 120.420 120.200 -0.069 0.000 3.533 127 E HA -0.332 4.018 4.350 0.001 0.000 0.457 127 E C 1.423 178.081 176.600 0.096 0.000 1.598 127 E CA 2.065 58.473 56.400 0.013 0.000 1.248 127 E CB -1.649 28.175 29.700 0.207 0.000 1.278 127 E HN 0.643 nan 8.360 nan 0.000 0.395 128 G N 1.908 110.901 108.800 0.321 0.000 2.341 128 G HA2 -0.259 3.702 3.960 0.001 0.000 0.278 128 G HA3 -0.259 3.702 3.960 0.001 0.000 0.278 128 G C -0.317 174.643 174.900 0.100 0.000 1.111 128 G CA 0.814 46.012 45.100 0.163 0.000 0.982 128 G HN 0.491 nan 8.290 nan 0.000 0.502 129 H N 0.254 119.333 119.070 0.015 0.000 3.058 129 H HA 0.172 4.729 4.556 0.001 0.000 0.347 129 H C -0.106 175.217 175.328 -0.008 0.000 1.087 129 H CA 0.041 56.115 56.048 0.043 0.000 1.375 129 H CB 0.382 30.201 29.762 0.094 0.000 1.312 129 H HN 0.349 nan 8.280 nan 0.000 0.607 130 P HA -0.054 nan 4.420 nan 0.000 0.209 130 P C -0.285 177.041 177.300 0.043 0.000 1.201 130 P CA 0.611 63.743 63.100 0.052 0.000 0.911 130 P CB 0.451 32.180 31.700 0.048 0.000 0.758 131 D N 0.738 121.174 120.400 0.059 0.000 2.350 131 D HA 0.398 5.038 4.640 0.001 0.000 0.249 131 D C 0.062 176.396 176.300 0.056 0.000 1.119 131 D CA 0.416 54.438 54.000 0.038 0.000 0.886 131 D CB 1.020 41.837 40.800 0.027 0.000 1.195 131 D HN 0.021 nan 8.370 nan 0.000 0.437 132 L N 1.825 123.066 121.223 0.030 0.000 3.349 132 L HA 0.059 4.399 4.340 0.001 0.000 0.265 132 L C 0.788 177.666 176.870 0.013 0.000 0.964 132 L CA -0.448 54.424 54.840 0.053 0.000 1.103 132 L CB 1.009 43.115 42.059 0.078 0.000 1.838 132 L HN 0.277 nan 8.230 nan 0.000 0.527 133 R N 2.291 122.811 120.500 0.034 0.000 2.154 133 R HA -0.142 4.199 4.340 0.001 0.000 0.236 133 R C -0.344 175.912 176.300 -0.074 0.000 1.121 133 R CA 2.573 58.669 56.100 -0.008 0.000 0.915 133 R CB -0.207 30.110 30.300 0.028 0.000 0.856 133 R HN 0.686 nan 8.270 nan 0.000 0.431 134 K N 0.186 120.485 120.400 -0.167 0.000 2.535 134 K HA 0.278 4.598 4.320 0.001 0.000 0.251 134 K C -0.431 175.899 176.600 -0.450 0.000 0.942 134 K CA -0.593 55.541 56.287 -0.255 0.000 0.798 134 K CB 1.330 33.693 32.500 -0.227 0.000 1.267 134 K HN 0.161 nan 8.250 nan 0.000 0.434 135 I N 2.179 122.570 120.570 -0.298 0.000 2.280 135 I HA 0.130 4.301 4.170 0.001 0.000 0.287 135 I C 0.037 176.070 176.117 -0.140 0.000 1.121 135 I CA -1.011 60.136 61.300 -0.254 0.000 1.798 135 I CB -1.046 36.756 38.000 -0.329 0.000 1.489 135 I HN 0.459 nan 8.210 nan 0.000 0.805 136 L N 1.543 122.569 121.223 -0.329 0.000 2.473 136 L HA 0.438 4.778 4.340 0.001 0.000 0.265 136 L C 0.208 177.079 176.870 0.002 0.000 1.243 136 L CA 0.575 55.318 54.840 -0.161 0.000 0.822 136 L CB -0.401 41.529 42.059 -0.216 0.000 1.101 136 L HN 0.236 nan 8.230 nan 0.000 0.507 137 T N 0.660 115.227 114.554 0.021 0.000 2.963 137 T HA 0.453 4.803 4.350 0.001 0.000 0.328 137 T C -2.353 172.357 174.700 0.016 0.000 1.048 137 T CA -0.387 61.736 62.100 0.037 0.000 1.033 137 T CB 1.153 70.031 68.868 0.017 0.000 1.010 137 T HN 0.554 nan 8.240 nan 0.000 0.469 138 P HA 0.231 nan 4.420 nan 0.000 0.214 138 P C 0.682 177.983 177.300 0.000 0.000 1.807 138 P CA -0.172 62.941 63.100 0.022 0.000 0.921 138 P CB 0.365 32.092 31.700 0.045 0.000 1.835 139 E N -1.252 118.938 120.200 -0.017 0.000 3.874 139 E HA 0.101 4.452 4.350 0.001 0.000 0.216 139 E C 0.143 176.725 176.600 -0.030 0.000 1.307 139 E CA 0.034 56.416 56.400 -0.029 0.000 1.536 139 E CB 0.145 29.812 29.700 -0.054 0.000 1.996 139 E HN -0.026 nan 8.360 nan 0.000 0.602 140 D N -0.982 119.390 120.400 -0.046 0.000 2.085 140 D HA 0.113 4.754 4.640 0.001 0.000 0.083 140 D C 0.647 176.916 176.300 -0.051 0.000 1.492 140 D CA 0.665 54.641 54.000 -0.040 0.000 1.029 140 D CB 0.401 41.183 40.800 -0.030 0.000 2.898 140 D HN 0.211 nan 8.370 nan 0.000 0.207 141 L N 0.567 121.746 121.223 -0.073 0.000 2.078 141 L HA 0.350 4.691 4.340 0.001 0.000 0.116 141 L C -0.967 175.826 176.870 -0.127 0.000 1.567 141 L CA -0.153 54.638 54.840 -0.081 0.000 1.006 141 L CB 0.038 42.066 42.059 -0.051 0.000 1.933 141 L HN -0.125 nan 8.230 nan 0.000 0.452 142 E N 1.187 121.322 120.200 -0.107 0.000 2.354 142 E HA 0.456 4.806 4.350 0.001 0.000 0.269 142 E C 0.334 176.798 176.600 -0.225 0.000 1.036 142 E CA 0.906 57.224 56.400 -0.136 0.000 0.876 142 E CB 0.546 30.212 29.700 -0.058 0.000 1.009 142 E HN 0.658 nan 8.360 nan 0.000 0.416 143 G N 3.535 112.132 108.800 -0.340 0.000 2.633 143 G HA2 -0.242 3.718 3.960 0.001 0.000 0.263 143 G HA3 -0.242 3.718 3.960 0.001 0.000 0.263 143 G C -0.654 173.719 174.900 -0.879 0.000 1.310 143 G CA -0.038 44.739 45.100 -0.540 0.000 0.914 143 G HN 0.701 nan 8.290 nan 0.000 0.569 144 H N 0.838 119.535 119.070 -0.623 0.000 2.609 144 H HA 0.433 4.989 4.556 0.001 0.000 0.344 144 H C -1.417 173.372 175.328 -0.899 0.000 1.040 144 H CA -1.082 54.592 56.048 -0.622 0.000 1.216 144 H CB 2.343 31.777 29.762 -0.546 0.000 1.529 144 H HN 0.363 nan 8.280 nan 0.000 0.519 145 P HA -0.051 nan 4.420 nan 0.000 0.214 145 P C 1.597 178.906 177.300 0.014 0.000 1.144 145 P CA 0.026 62.847 63.100 -0.465 0.000 0.884 145 P CB 1.192 32.786 31.700 -0.177 0.000 0.784 146 L N 0.738 121.974 121.223 0.022 0.000 2.197 146 L HA -0.119 4.222 4.340 0.001 0.000 0.215 146 L C 1.627 178.571 176.870 0.123 0.000 1.095 146 L CA 1.322 56.206 54.840 0.072 0.000 0.764 146 L CB -1.253 40.829 42.059 0.038 0.000 0.897 146 L HN 0.155 nan 8.230 nan 0.000 0.436 147 R N 1.075 121.691 120.500 0.194 0.000 2.502 147 R HA -0.091 4.250 4.340 0.001 0.000 0.292 147 R C 0.845 177.266 176.300 0.202 0.000 0.998 147 R CA -0.127 56.127 56.100 0.256 0.000 1.056 147 R CB 0.347 30.940 30.300 0.488 0.000 0.939 147 R HN -0.003 nan 8.270 nan 0.000 0.411 148 K N 1.871 122.335 120.400 0.106 0.000 2.362 148 K HA -0.141 4.179 4.320 0.001 0.000 0.202 148 K C 0.592 177.257 176.600 0.108 0.000 1.045 148 K CA 1.600 57.936 56.287 0.082 0.000 0.936 148 K CB -0.110 32.403 32.500 0.022 0.000 0.747 148 K HN 0.787 nan 8.250 nan 0.000 0.467 149 D N -1.549 118.940 120.400 0.149 0.000 2.491 149 D HA -0.079 4.562 4.640 0.001 0.000 0.228 149 D C -0.560 175.870 176.300 0.217 0.000 1.183 149 D CA -0.529 53.560 54.000 0.149 0.000 0.827 149 D CB -0.587 40.292 40.800 0.131 0.000 0.989 149 D HN 0.008 nan 8.370 nan 0.000 0.494 150 Y N 1.623 121.980 120.300 0.094 0.000 2.328 150 Y HA 0.420 4.971 4.550 0.001 0.000 0.333 150 Y C -2.432 173.500 175.900 0.052 0.000 0.958 150 Y CA -2.529 55.619 58.100 0.080 0.000 1.167 150 Y CB 1.291 39.809 38.460 0.097 0.000 1.151 150 Y HN -0.213 nan 8.280 nan 0.000 0.470 151 P HA -0.089 nan 4.420 nan 0.000 0.263 151 P C 0.608 177.775 177.300 -0.222 0.000 1.175 151 P CA 0.130 63.081 63.100 -0.250 0.000 0.761 151 P CB 0.767 32.298 31.700 -0.281 0.000 0.794 152 L N 3.282 124.469 121.223 -0.061 0.000 2.456 152 L HA 0.110 4.451 4.340 0.001 0.000 0.224 152 L C 1.093 177.944 176.870 -0.031 0.000 1.148 152 L CA 1.500 56.341 54.840 0.001 0.000 0.825 152 L CB -1.196 40.877 42.059 0.023 0.000 0.937 152 L HN 0.687 nan 8.230 nan 0.000 0.450 153 G N 0.956 109.704 108.800 -0.087 0.000 2.381 153 G HA2 -0.274 3.686 3.960 0.001 0.000 0.281 153 G HA3 -0.274 3.686 3.960 0.001 0.000 0.281 153 G C -0.156 174.723 174.900 -0.034 0.000 0.984 153 G CA 0.567 45.620 45.100 -0.079 0.000 1.339 153 G HN 0.705 nan 8.290 nan 0.000 0.485 154 E N 0.363 120.548 120.200 -0.024 0.000 2.227 154 E HA 0.716 5.066 4.350 0.001 0.000 0.268 154 E C -0.288 176.306 176.600 -0.010 0.000 0.907 154 E CA -1.028 55.367 56.400 -0.009 0.000 0.786 154 E CB 1.754 31.458 29.700 0.006 0.000 1.191 154 E HN 0.084 nan 8.360 nan 0.000 0.411 155 T N 2.828 117.376 114.554 -0.010 0.000 2.875 155 T HA 0.342 4.692 4.350 0.001 0.000 0.284 155 T C -2.279 172.423 174.700 0.003 0.000 0.995 155 T CA -1.337 60.755 62.100 -0.014 0.000 1.060 155 T CB 0.984 69.838 68.868 -0.023 0.000 0.967 155 T HN 0.348 nan 8.240 nan 0.000 0.476 156 P HA 0.177 nan 4.420 nan 0.000 0.268 156 P C 0.078 177.409 177.300 0.053 0.000 1.204 156 P CA -0.404 62.735 63.100 0.066 0.000 0.768 156 P CB 0.125 31.888 31.700 0.105 0.000 0.842 157 T N 1.445 116.034 114.554 0.058 0.000 2.919 157 T HA 0.390 4.740 4.350 0.001 0.000 0.302 157 T C 0.091 174.827 174.700 0.060 0.000 1.031 157 T CA -0.612 61.488 62.100 -0.000 0.000 1.127 157 T CB 0.092 68.953 68.868 -0.011 0.000 0.952 157 T HN 0.133 nan 8.240 nan 0.000 0.540 158 L N 2.404 123.559 121.223 -0.113 0.000 2.331 158 L HA 0.721 5.061 4.340 0.001 0.000 0.275 158 L C -0.550 176.123 176.870 -0.329 0.000 1.022 158 L CA -1.032 53.782 54.840 -0.045 0.000 0.812 158 L CB 1.147 43.183 42.059 -0.038 0.000 1.257 158 L HN 0.615 nan 8.230 nan 0.000 0.435 159 F N -0.397 119.561 119.950 0.014 0.000 2.814 159 F HA 0.554 5.082 4.527 0.001 0.000 0.353 159 F C 1.218 177.023 175.800 0.009 0.000 1.177 159 F CA -0.875 57.124 58.000 -0.001 0.000 1.036 159 F CB 0.681 39.670 39.000 -0.018 0.000 1.455 159 F HN 0.290 nan 8.300 nan 0.000 0.520 160 R N 0.300 120.931 120.500 0.218 0.000 2.247 160 R HA -0.071 4.270 4.340 0.001 0.000 0.179 160 R C 0.785 177.141 176.300 0.093 0.000 0.910 160 R CA 1.152 57.321 56.100 0.115 0.000 1.095 160 R CB -0.517 29.837 30.300 0.090 0.000 0.663 160 R HN 0.494 nan 8.270 nan 0.000 0.538 161 E N 0.967 121.211 120.200 0.073 0.000 2.435 161 E HA -0.074 4.277 4.350 0.001 0.000 0.210 161 E C 0.655 177.294 176.600 0.066 0.000 1.321 161 E CA 0.962 57.395 56.400 0.054 0.000 1.073 161 E CB -0.725 28.995 29.700 0.034 0.000 1.086 161 E HN 0.792 nan 8.360 nan 0.000 0.512 162 G N 1.462 110.320 108.800 0.097 0.000 2.132 162 G HA2 -0.324 3.637 3.960 0.001 0.000 0.234 162 G HA3 -0.324 3.637 3.960 0.001 0.000 0.234 162 G C 0.042 175.045 174.900 0.171 0.000 0.989 162 G CA -0.014 45.164 45.100 0.131 0.000 0.676 162 G HN 0.348 nan 8.290 nan 0.000 0.522 163 R N -0.191 120.386 120.500 0.128 0.000 2.297 163 R HA 0.649 4.989 4.340 0.001 0.000 0.308 163 R C -0.125 176.273 176.300 0.163 0.000 1.029 163 R CA -0.582 55.534 56.100 0.026 0.000 0.929 163 R CB 0.727 30.985 30.300 -0.069 0.000 1.046 163 R HN 0.615 nan 8.270 nan 0.000 0.461 164 Y N -0.800 119.541 120.300 0.068 0.000 2.553 164 Y HA 0.648 5.198 4.550 0.001 0.000 0.347 164 Y C -0.872 175.054 175.900 0.044 0.000 1.019 164 Y CA -1.665 56.502 58.100 0.110 0.000 1.032 164 Y CB 1.436 39.935 38.460 0.065 0.000 1.284 164 Y HN 0.380 nan 8.280 nan 0.000 0.466 165 I N 4.520 125.184 120.570 0.156 0.000 2.437 165 I HA 0.324 4.495 4.170 0.001 0.000 0.279 165 I C -0.741 175.427 176.117 0.085 0.000 1.028 165 I CA -0.559 60.729 61.300 -0.020 0.000 1.142 165 I CB 1.080 38.937 38.000 -0.238 0.000 1.266 165 I HN 0.573 nan 8.210 nan 0.000 0.461 166 I N 8.337 129.007 120.570 0.167 0.000 2.421 166 I HA 0.090 4.260 4.170 0.001 0.000 0.291 166 I C -1.296 174.898 176.117 0.127 0.000 1.089 166 I CA -1.337 60.059 61.300 0.160 0.000 1.354 166 I CB 0.642 38.753 38.000 0.186 0.000 1.413 166 I HN 0.309 nan 8.210 nan 0.000 0.513 167 P HA -0.272 nan 4.420 nan 0.000 0.214 167 P C 1.613 179.007 177.300 0.157 0.000 1.163 167 P CA 1.628 64.806 63.100 0.130 0.000 0.889 167 P CB 0.227 31.976 31.700 0.082 0.000 0.790 168 A N 0.206 123.088 122.820 0.103 0.000 1.909 168 A HA -0.299 4.021 4.320 0.001 0.000 0.221 168 A C 2.096 179.733 177.584 0.089 0.000 1.223 168 A CA 2.221 54.307 52.037 0.082 0.000 0.658 168 A CB -1.285 17.749 19.000 0.058 0.000 0.831 168 A HN 0.198 nan 8.150 nan 0.000 0.462 169 E N -1.857 118.408 120.200 0.108 0.000 2.299 169 E HA -0.030 4.321 4.350 0.001 0.000 0.193 169 E C 1.643 178.316 176.600 0.122 0.000 0.998 169 E CA 0.602 57.059 56.400 0.094 0.000 0.851 169 E CB -0.272 29.482 29.700 0.090 0.000 0.795 169 E HN 0.764 nan 8.360 nan 0.000 0.492 170 F N 1.955 121.908 119.950 0.004 0.000 2.416 170 F HA 0.070 4.598 4.527 0.001 0.000 0.296 170 F C 0.916 176.713 175.800 -0.006 0.000 1.099 170 F CA 0.116 58.112 58.000 -0.007 0.000 1.427 170 F CB 0.304 39.304 39.000 -0.001 0.000 1.079 170 F HN -0.279 nan 8.300 nan 0.000 0.536 171 R N 0.333 120.902 120.500 0.115 0.000 2.583 171 R HA 0.092 4.432 4.340 0.001 0.000 0.274 171 R C 0.979 177.209 176.300 -0.116 0.000 0.998 171 R CA 0.378 56.488 56.100 0.016 0.000 1.081 171 R CB 0.499 30.831 30.300 0.053 0.000 0.940 171 R HN 0.333 nan 8.270 nan 0.000 0.413 172 A N 2.957 125.691 122.820 -0.144 0.000 2.085 172 A HA 0.231 4.551 4.320 0.001 0.000 0.208 172 A C 0.900 178.435 177.584 -0.081 0.000 1.191 172 A CA 0.484 52.431 52.037 -0.150 0.000 0.799 172 A CB 0.240 19.128 19.000 -0.186 0.000 0.877 172 A HN 0.769 nan 8.150 nan 0.000 0.473 173 A N -0.352 122.438 122.820 -0.049 0.000 2.475 173 A HA 0.503 4.823 4.320 0.001 0.000 0.239 173 A C -0.211 177.360 177.584 -0.022 0.000 1.087 173 A CA 0.376 52.397 52.037 -0.026 0.000 0.779 173 A CB -0.084 18.913 19.000 -0.005 0.000 1.036 173 A HN 0.456 nan 8.150 nan 0.000 0.506 174 L N 0.127 121.340 121.223 -0.016 0.000 2.365 174 L HA 0.454 4.794 4.340 0.001 0.000 0.273 174 L C 0.507 177.372 176.870 -0.008 0.000 1.000 174 L CA -0.390 54.442 54.840 -0.014 0.000 0.819 174 L CB 2.337 44.385 42.059 -0.018 0.000 1.284 174 L HN 0.777 nan 8.230 nan 0.000 0.418 175 T N 1.199 115.749 114.554 -0.007 0.000 2.728 175 T HA 0.241 4.591 4.350 0.001 0.000 0.296 175 T C 1.530 176.218 174.700 -0.021 0.000 0.940 175 T CA 0.148 62.244 62.100 -0.006 0.000 1.013 175 T CB 1.107 69.976 68.868 0.002 0.000 0.912 175 T HN 0.798 nan 8.240 nan 0.000 0.484 176 G N 4.786 113.564 108.800 -0.036 0.000 3.004 176 G HA2 -0.392 3.568 3.960 0.001 0.000 0.228 176 G HA3 -0.392 3.568 3.960 0.001 0.000 0.228 176 G C 1.319 176.177 174.900 -0.070 0.000 1.089 176 G CA 1.675 46.733 45.100 -0.069 0.000 0.735 176 G HN 0.767 nan 8.290 nan 0.000 0.662 177 K N 0.283 120.649 120.400 -0.058 0.000 2.228 177 K HA -0.023 4.297 4.320 0.001 0.000 0.202 177 K C 0.652 177.250 176.600 -0.002 0.000 1.051 177 K CA 0.224 56.491 56.287 -0.034 0.000 0.960 177 K CB -0.027 32.459 32.500 -0.022 0.000 0.743 177 K HN 0.305 nan 8.250 nan 0.000 0.458 178 D N 1.346 121.743 120.400 -0.005 0.000 2.414 178 D HA -0.017 4.623 4.640 0.001 0.000 0.242 178 D C -1.523 174.783 176.300 0.009 0.000 1.129 178 D CA -1.344 52.654 54.000 -0.003 0.000 0.885 178 D CB 1.483 42.276 40.800 -0.011 0.000 1.198 178 D HN 0.120 nan 8.370 nan 0.000 0.437 179 P HA 0.131 nan 4.420 nan 0.000 0.245 179 P C 0.597 177.908 177.300 0.018 0.000 1.212 179 P CA 0.277 63.398 63.100 0.035 0.000 0.774 179 P CB 0.274 31.949 31.700 -0.041 0.000 0.999 180 G N 0.525 109.319 108.800 -0.009 0.000 2.728 180 G HA2 -0.227 3.733 3.960 0.001 0.000 0.294 180 G HA3 -0.227 3.733 3.960 0.001 0.000 0.294 180 G C -0.158 174.723 174.900 -0.032 0.000 1.342 180 G CA -0.312 44.777 45.100 -0.018 0.000 0.866 180 G HN 0.214 nan 8.290 nan 0.000 0.534 181 L N 0.788 121.985 121.223 -0.043 0.000 2.446 181 L HA 0.311 4.651 4.340 0.001 0.000 0.219 181 L C 2.225 179.058 176.870 -0.061 0.000 1.116 181 L CA 2.039 56.847 54.840 -0.053 0.000 0.844 181 L CB -0.139 41.880 42.059 -0.068 0.000 0.970 181 L HN 1.087 nan 8.230 nan 0.000 0.457 182 T N -2.668 111.847 114.554 -0.066 0.000 2.891 182 T HA 0.345 4.695 4.350 0.001 0.000 0.315 182 T C 0.566 175.277 174.700 0.017 0.000 1.054 182 T CA -0.642 61.380 62.100 -0.129 0.000 0.958 182 T CB 0.020 68.793 68.868 -0.158 0.000 1.008 182 T HN 0.030 nan 8.240 nan 0.000 0.521 183 F N 0.924 120.860 119.950 -0.023 0.000 3.103 183 F HA -0.288 4.239 4.527 0.001 0.000 0.250 183 F C 0.453 176.239 175.800 -0.022 0.000 1.486 183 F CA 1.153 59.144 58.000 -0.014 0.000 1.817 183 F CB -1.322 37.704 39.000 0.042 0.000 0.525 183 F HN 0.663 nan 8.300 nan 0.000 0.320 184 Y N 2.289 122.734 120.300 0.241 0.000 2.747 184 Y HA 0.538 5.088 4.550 0.001 0.000 0.362 184 Y C -0.136 175.814 175.900 0.083 0.000 1.026 184 Y CA -0.580 57.583 58.100 0.106 0.000 1.135 184 Y CB 0.497 38.994 38.460 0.061 0.000 1.175 184 Y HN 0.134 nan 8.280 nan 0.000 0.643 185 K N 0.485 121.020 120.400 0.224 0.000 2.546 185 K HA 0.811 5.131 4.320 0.001 0.000 0.264 185 K C -0.884 175.760 176.600 0.074 0.000 0.937 185 K CA -0.965 55.403 56.287 0.134 0.000 0.833 185 K CB 2.460 35.026 32.500 0.110 0.000 1.378 185 K HN 0.505 nan 8.250 nan 0.000 0.432 186 G N 0.202 109.033 108.800 0.053 0.000 2.746 186 G HA2 0.630 4.590 3.960 0.001 0.000 0.297 186 G HA3 0.630 4.590 3.960 0.001 0.000 0.297 186 G C -0.788 174.124 174.900 0.021 0.000 1.426 186 G CA -0.366 44.751 45.100 0.029 0.000 0.989 186 G HN 0.673 nan 8.290 nan 0.000 0.520 187 G N -0.265 108.543 108.800 0.013 0.000 3.359 187 G HA2 0.407 4.368 3.960 0.001 0.000 0.187 187 G HA3 0.407 4.368 3.960 0.001 0.000 0.187 187 G C 0.889 175.801 174.900 0.020 0.000 1.294 187 G CA 0.428 45.536 45.100 0.014 0.000 0.769 187 G HN 0.775 nan 8.290 nan 0.000 0.733 188 S N 0.604 116.314 115.700 0.017 0.000 2.881 188 S HA 0.053 4.524 4.470 0.001 0.000 0.228 188 S C 1.229 175.844 174.600 0.024 0.000 0.965 188 S CA 0.323 58.546 58.200 0.038 0.000 0.998 188 S CB -0.336 62.873 63.200 0.016 0.000 0.795 188 S HN 0.552 nan 8.310 nan 0.000 0.518 189 R N 0.057 120.566 120.500 0.014 0.000 2.668 189 R HA 0.393 4.734 4.340 0.001 0.000 0.435 189 R C 0.440 176.751 176.300 0.018 0.000 1.059 189 R CA -0.351 55.753 56.100 0.007 0.000 1.073 189 R CB -0.151 30.138 30.300 -0.018 0.000 1.401 189 R HN 0.026 nan 8.270 nan 0.000 0.590 190 K N 0.786 121.204 120.400 0.030 0.000 2.414 190 K HA 0.289 4.609 4.320 0.001 0.000 0.204 190 K C -0.378 176.237 176.600 0.026 0.000 1.026 190 K CA 0.338 56.636 56.287 0.019 0.000 1.108 190 K CB 1.040 33.549 32.500 0.015 0.000 0.855 190 K HN 0.482 nan 8.250 nan 0.000 0.517 191 G N 0.426 109.259 108.800 0.055 0.000 2.317 191 G HA2 0.086 4.046 3.960 0.001 0.000 0.445 191 G HA3 0.086 4.046 3.960 0.001 0.000 0.445 191 G C -2.437 172.556 174.900 0.155 0.000 1.486 191 G CA -0.892 44.251 45.100 0.071 0.000 0.991 191 G HN 0.069 nan 8.290 nan 0.000 0.660 192 Y N 0.578 120.870 120.300 -0.013 0.000 2.282 192 Y HA 0.723 5.273 4.550 0.001 0.000 0.317 192 Y C -0.789 175.096 175.900 -0.024 0.000 1.236 192 Y CA -0.888 57.202 58.100 -0.016 0.000 1.134 192 Y CB 1.497 39.947 38.460 -0.017 0.000 1.267 192 Y HN 0.876 nan 8.280 nan 0.000 0.410 193 R N 4.314 124.333 120.500 -0.802 0.000 2.534 193 R HA 0.642 4.982 4.340 0.001 0.000 0.301 193 R C -0.813 174.936 176.300 -0.917 0.000 0.961 193 R CA -0.630 55.047 56.100 -0.705 0.000 0.871 193 R CB 1.810 31.918 30.300 -0.321 0.000 1.170 193 R HN 0.693 nan 8.270 nan 0.000 0.446 194 S N 4.433 119.677 115.700 -0.761 0.000 2.573 194 S HA 0.181 4.652 4.470 0.001 0.000 0.277 194 S C 0.360 174.778 174.600 -0.304 0.000 1.346 194 S CA -0.802 57.124 58.200 -0.457 0.000 1.034 194 S CB 0.315 63.320 63.200 -0.325 0.000 0.879 194 S HN 0.435 nan 8.310 nan 0.000 0.528 195 L N 4.430 125.587 121.223 -0.110 0.000 2.439 195 L HA 0.359 4.700 4.340 0.001 0.000 0.269 195 L C 0.517 177.464 176.870 0.129 0.000 1.179 195 L CA -0.308 54.563 54.840 0.053 0.000 0.828 195 L CB -1.877 40.299 42.059 0.195 0.000 1.106 195 L HN 1.169 nan 8.230 nan 0.000 0.467 196 W N 0.000 121.285 121.300 -0.024 0.000 2.388 196 W HA 0.000 4.660 4.660 0.001 0.000 0.303 196 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 196 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 196 W HN 0.000 nan 8.180 nan 0.000 0.535