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 1yra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVFVGTAG SGKTTLTGEF GRYLEDNYKV AYVNLDTGVK ELPYEPSIDV DATA SEQUENCE REFVTVEEIM REGYGPNGAI VESYDRLMEK FNEYLNKILR LEKENDYVLI DATA SEQUENCE DTPGQMETFL FHEFGVRLME NLPYPLVVYI SDPEILKKPN DYCFVRFFAL DATA SEQUENCE LIDLRLGATT IPALNKVDLL SEEEKERHRK YFEDIDYLTA RLKLDPSMQG DATA SEQUENCE LMAYKMCSMM TEVLPPVRVL YLSAKTREGF EDLETLAYEH YCTCGDLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXMRGS HHHHHHGMAS 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.125 55.300 -0.292 0.000 0.988 1 M CB 0.000 32.199 32.600 -0.669 0.000 1.302 2 I N 3.700 124.251 120.570 -0.031 0.000 2.315 2 I HA 0.506 4.675 4.170 -0.002 0.000 0.291 2 I C -0.555 175.546 176.117 -0.026 0.000 1.006 2 I CA -0.934 60.356 61.300 -0.016 0.000 1.265 2 I CB 1.164 39.163 38.000 -0.000 0.000 1.387 2 I HN 0.301 nan 8.210 nan 0.000 0.475 3 V N 7.478 127.359 119.914 -0.055 0.000 2.409 3 V HA 0.357 4.476 4.120 -0.002 0.000 0.291 3 V C -0.098 175.779 176.094 -0.362 0.000 1.020 3 V CA -0.666 61.503 62.300 -0.218 0.000 0.848 3 V CB 2.039 33.753 31.823 -0.182 0.000 0.990 3 V HN 0.397 nan 8.190 nan 0.000 0.430 4 V N 5.309 124.978 119.914 -0.409 0.000 2.384 4 V HA 0.494 4.613 4.120 -0.002 0.000 0.287 4 V C -0.636 175.193 176.094 -0.442 0.000 1.020 4 V CA -0.503 61.611 62.300 -0.308 0.000 0.850 4 V CB 1.286 33.042 31.823 -0.112 0.000 0.987 4 V HN 0.647 nan 8.190 nan 0.000 0.436 5 F N 4.029 123.938 119.950 -0.067 0.000 2.391 5 F HA 0.608 5.134 4.527 -0.001 0.000 0.359 5 F C 0.206 175.971 175.800 -0.058 0.000 1.122 5 F CA -0.497 57.469 58.000 -0.057 0.000 1.120 5 F CB 1.513 40.481 39.000 -0.053 0.000 1.142 5 F HN 0.188 nan 8.300 nan 0.000 0.483 6 V N 2.309 122.318 119.914 0.158 0.000 2.680 6 V HA 0.982 5.101 4.120 -0.002 0.000 0.309 6 V C 0.042 176.313 176.094 0.294 0.000 1.052 6 V CA -0.759 61.642 62.300 0.168 0.000 0.908 6 V CB 1.719 33.656 31.823 0.190 0.000 1.001 6 V HN 0.931 nan 8.190 nan 0.000 0.431 7 G N 0.898 109.858 108.800 0.267 0.000 2.442 7 G HA2 0.429 4.388 3.960 -0.002 0.000 0.296 7 G HA3 0.429 4.388 3.960 -0.002 0.000 0.296 7 G C -0.725 174.290 174.900 0.192 0.000 1.564 7 G CA -0.348 44.922 45.100 0.284 0.000 0.828 7 G HN 0.659 nan 8.290 nan 0.000 0.571 8 T N 0.178 114.838 114.554 0.176 0.000 2.906 8 T HA 0.426 4.775 4.350 -0.002 0.000 0.329 8 T C 1.289 176.029 174.700 0.067 0.000 1.091 8 T CA 0.948 63.110 62.100 0.103 0.000 1.127 8 T CB 0.026 68.927 68.868 0.055 0.000 1.035 8 T HN 1.779 nan 8.240 nan 0.000 0.547 9 A N 2.439 125.295 122.820 0.060 0.000 2.546 9 A HA 0.476 4.794 4.320 -0.002 0.000 0.243 9 A C 1.686 179.285 177.584 0.025 0.000 1.063 9 A CA 0.438 52.501 52.037 0.044 0.000 0.757 9 A CB -0.934 18.092 19.000 0.044 0.000 0.991 9 A HN 1.942 nan 8.150 nan 0.000 0.503 10 G N 1.273 110.083 108.800 0.018 0.000 2.199 10 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.254 10 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.254 10 G C 1.314 176.210 174.900 -0.007 0.000 0.982 10 G CA 1.099 46.201 45.100 0.004 0.000 0.632 10 G HN 2.032 nan 8.290 nan 0.000 0.529 11 S N -0.163 115.532 115.700 -0.007 0.000 2.474 11 S HA 0.361 4.829 4.470 -0.002 0.000 0.235 11 S C 2.121 176.700 174.600 -0.035 0.000 0.997 11 S CA 1.562 59.743 58.200 -0.032 0.000 0.949 11 S CB 0.012 63.185 63.200 -0.045 0.000 0.766 11 S HN 2.437 nan 8.310 nan 0.000 0.517 12 G N 0.940 109.727 108.800 -0.021 0.000 2.155 12 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.135 12 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.135 12 G C 0.529 175.401 174.900 -0.047 0.000 1.023 12 G CA 0.115 45.197 45.100 -0.030 0.000 0.688 12 G HN 0.434 nan 8.290 nan 0.000 0.499 13 K N -0.469 119.921 120.400 -0.018 0.000 2.026 13 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 13 K C 2.542 179.123 176.600 -0.032 0.000 1.048 13 K CA 1.916 58.195 56.287 -0.014 0.000 0.929 13 K CB -0.166 32.367 32.500 0.055 0.000 0.713 13 K HN 0.322 nan 8.250 nan 0.000 0.439 14 T N 0.453 115.024 114.554 0.028 0.000 2.851 14 T HA -0.072 4.277 4.350 -0.002 0.000 0.262 14 T C 1.877 176.635 174.700 0.096 0.000 1.043 14 T CA 1.576 63.739 62.100 0.104 0.000 1.140 14 T CB -0.208 68.707 68.868 0.077 0.000 0.872 14 T HN 0.286 nan 8.240 nan 0.000 0.446 15 T N 2.722 117.294 114.554 0.031 0.000 2.708 15 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 15 T C 1.872 176.575 174.700 0.005 0.000 1.037 15 T CA 0.800 62.919 62.100 0.032 0.000 1.146 15 T CB -0.503 68.373 68.868 0.013 0.000 0.865 15 T HN 0.074 nan 8.240 nan 0.000 0.435 16 L N 1.257 122.411 121.223 -0.114 0.000 2.017 16 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 16 L C 2.567 179.190 176.870 -0.413 0.000 1.073 16 L CA 1.894 56.569 54.840 -0.275 0.000 0.745 16 L CB -1.387 40.360 42.059 -0.519 0.000 0.894 16 L HN 0.207 nan 8.230 nan 0.000 0.432 17 T N -0.546 113.731 114.554 -0.461 0.000 2.652 17 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 17 T C 1.698 176.419 174.700 0.036 0.000 1.039 17 T CA 1.461 63.412 62.100 -0.248 0.000 1.153 17 T CB -1.053 67.797 68.868 -0.030 0.000 0.863 17 T HN 0.593 nan 8.240 nan 0.000 0.428 18 G N 0.896 109.797 108.800 0.169 0.000 2.459 18 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 18 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 18 G C 1.514 176.550 174.900 0.227 0.000 1.183 18 G CA 1.299 46.567 45.100 0.280 0.000 0.776 18 G HN 0.509 nan 8.290 nan 0.000 0.552 19 E N -0.421 119.898 120.200 0.200 0.000 2.107 19 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 19 E C 1.993 178.798 176.600 0.342 0.000 0.982 19 E CA 0.421 56.990 56.400 0.283 0.000 0.809 19 E CB -0.411 29.476 29.700 0.312 0.000 0.756 19 E HN 0.309 nan 8.360 nan 0.000 0.459 20 F N 0.340 120.226 119.950 -0.106 0.000 2.134 20 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 20 F C 2.020 177.730 175.800 -0.150 0.000 1.097 20 F CA 1.861 59.544 58.000 -0.528 0.000 1.264 20 F CB -0.783 37.807 39.000 -0.682 0.000 1.001 20 F HN 0.119 nan 8.300 nan 0.000 0.479 21 G N -0.126 108.636 108.800 -0.063 0.000 2.440 21 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.218 21 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.218 21 G C 1.874 176.789 174.900 0.026 0.000 1.154 21 G CA 0.813 45.844 45.100 -0.114 0.000 0.767 21 G HN 0.365 nan 8.290 nan 0.000 0.552 22 R N -0.928 119.674 120.500 0.170 0.000 2.075 22 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 22 R C 2.261 178.643 176.300 0.137 0.000 1.126 22 R CA 1.392 57.595 56.100 0.172 0.000 0.963 22 R CB -0.527 29.889 30.300 0.193 0.000 0.858 22 R HN 0.450 nan 8.270 nan 0.000 0.435 23 Y N 1.047 121.366 120.300 0.030 0.000 2.128 23 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 23 Y C 1.724 177.561 175.900 -0.105 0.000 1.154 23 Y CA 1.820 59.935 58.100 0.025 0.000 1.149 23 Y CB -0.251 38.309 38.460 0.167 0.000 0.976 23 Y HN 0.049 nan 8.280 nan 0.000 0.505 24 L N 0.036 121.075 121.223 -0.306 0.000 2.275 24 L HA -0.154 4.185 4.340 -0.002 0.000 0.215 24 L C 2.240 179.036 176.870 -0.123 0.000 1.119 24 L CA 1.307 55.926 54.840 -0.369 0.000 0.790 24 L CB -0.465 41.154 42.059 -0.734 0.000 0.919 24 L HN 0.297 nan 8.230 nan 0.000 0.443 25 E N -0.070 120.078 120.200 -0.086 0.000 2.274 25 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 25 E C 1.497 178.134 176.600 0.062 0.000 0.996 25 E CA 0.576 56.992 56.400 0.025 0.000 0.840 25 E CB 0.115 29.872 29.700 0.095 0.000 0.772 25 E HN 0.432 nan 8.360 nan 0.000 0.491 26 D N 0.556 120.936 120.400 -0.033 0.000 2.123 26 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 26 D C 1.079 177.332 176.300 -0.078 0.000 0.992 26 D CA 1.318 55.301 54.000 -0.027 0.000 0.833 26 D CB -0.120 40.613 40.800 -0.112 0.000 0.954 26 D HN 0.245 nan 8.370 nan 0.000 0.455 27 N N -2.055 116.419 118.700 -0.376 0.000 2.257 27 N HA 0.065 4.804 4.740 -0.002 0.000 0.200 27 N C -0.462 174.266 175.510 -1.304 0.000 1.163 27 N CA -0.025 52.558 53.050 -0.778 0.000 0.891 27 N CB 0.676 38.624 38.487 -0.898 0.000 1.067 27 N HN 0.115 nan 8.380 nan 0.000 0.497 28 Y N 0.230 120.141 120.300 -0.647 0.000 2.634 28 Y HA 0.418 4.967 4.550 -0.002 0.000 0.340 28 Y C -0.116 175.589 175.900 -0.325 0.000 1.058 28 Y CA -1.501 56.300 58.100 -0.499 0.000 1.081 28 Y CB 0.880 39.265 38.460 -0.125 0.000 1.295 28 Y HN -0.351 nan 8.280 nan 0.000 0.487 29 K N 1.699 122.146 120.400 0.079 0.000 2.284 29 K HA 0.534 4.852 4.320 -0.002 0.000 0.287 29 K C -1.513 175.107 176.600 0.033 0.000 1.081 29 K CA -0.150 56.207 56.287 0.117 0.000 0.910 29 K CB 0.178 32.755 32.500 0.129 0.000 1.088 29 K HN 0.551 nan 8.250 nan 0.000 0.478 30 V N 3.213 123.120 119.914 -0.011 0.000 2.483 30 V HA 0.588 4.707 4.120 -0.002 0.000 0.295 30 V C -0.115 175.862 176.094 -0.196 0.000 1.035 30 V CA -0.935 61.274 62.300 -0.152 0.000 0.896 30 V CB 1.388 33.035 31.823 -0.292 0.000 0.986 30 V HN 0.891 nan 8.190 nan 0.000 0.447 31 A N 3.933 126.605 122.820 -0.247 0.000 2.340 31 A HA 0.888 5.206 4.320 -0.002 0.000 0.331 31 A C -1.490 175.901 177.584 -0.323 0.000 1.140 31 A CA -0.502 51.435 52.037 -0.167 0.000 0.801 31 A CB 0.971 19.929 19.000 -0.070 0.000 1.234 31 A HN 0.741 nan 8.150 nan 0.000 0.469 32 Y N 0.543 120.823 120.300 -0.033 0.000 2.364 32 Y HA 0.518 5.066 4.550 -0.002 0.000 0.340 32 Y C -0.164 175.748 175.900 0.021 0.000 0.975 32 Y CA -0.786 57.250 58.100 -0.107 0.000 1.089 32 Y CB 2.235 40.534 38.460 -0.269 0.000 1.192 32 Y HN 0.351 nan 8.280 nan 0.000 0.454 33 V N 3.831 123.839 119.914 0.157 0.000 2.378 33 V HA 0.255 4.374 4.120 -0.002 0.000 0.288 33 V C -0.466 175.756 176.094 0.213 0.000 1.016 33 V CA -1.072 61.333 62.300 0.176 0.000 0.840 33 V CB 1.426 33.320 31.823 0.118 0.000 0.994 33 V HN 0.832 nan 8.190 nan 0.000 0.431 34 N N 4.996 123.847 118.700 0.251 0.000 2.437 34 N HA 0.386 5.125 4.740 -0.002 0.000 0.259 34 N C 0.037 175.624 175.510 0.130 0.000 0.983 34 N CA -0.532 52.654 53.050 0.226 0.000 0.937 34 N CB 1.463 40.086 38.487 0.227 0.000 1.122 34 N HN 0.669 nan 8.380 nan 0.000 0.499 35 L N 1.691 122.990 121.223 0.128 0.000 2.728 35 L HA 0.211 4.550 4.340 -0.002 0.000 0.238 35 L C 0.088 177.070 176.870 0.187 0.000 1.143 35 L CA -0.081 54.848 54.840 0.148 0.000 0.937 35 L CB -0.030 42.171 42.059 0.236 0.000 1.225 35 L HN 0.477 nan 8.230 nan 0.000 0.507 36 D N 0.465 120.945 120.400 0.135 0.000 2.359 36 D HA 0.069 4.707 4.640 -0.002 0.000 0.230 36 D C 1.311 177.649 176.300 0.063 0.000 1.118 36 D CA -0.147 53.946 54.000 0.154 0.000 0.844 36 D CB 1.444 42.305 40.800 0.102 0.000 1.059 36 D HN 0.058 nan 8.370 nan 0.000 0.493 37 T N 0.196 114.756 114.554 0.010 0.000 3.160 37 T HA 0.148 4.496 4.350 -0.002 0.000 0.257 37 T C 1.287 175.946 174.700 -0.068 0.000 1.147 37 T CA 0.160 62.179 62.100 -0.135 0.000 1.064 37 T CB 0.180 68.818 68.868 -0.383 0.000 0.949 37 T HN 0.334 nan 8.240 nan 0.000 0.526 38 G N 0.235 109.034 108.800 -0.001 0.000 3.839 38 G HA2 0.445 4.404 3.960 -0.002 0.000 0.286 38 G HA3 0.445 4.404 3.960 -0.002 0.000 0.286 38 G C -0.269 174.632 174.900 0.002 0.000 1.005 38 G CA -0.226 44.874 45.100 0.000 0.000 0.824 38 G HN 0.447 nan 8.290 nan 0.000 0.489 39 V N 0.418 120.330 119.914 -0.004 0.000 2.539 39 V HA 0.441 4.559 4.120 -0.002 0.000 0.292 39 V C 1.081 177.155 176.094 -0.033 0.000 1.045 39 V CA -0.456 61.836 62.300 -0.014 0.000 0.945 39 V CB 1.835 33.651 31.823 -0.013 0.000 0.993 39 V HN 0.219 nan 8.190 nan 0.000 0.464 40 K N 2.915 123.293 120.400 -0.036 0.000 2.078 40 K HA 0.117 4.435 4.320 -0.002 0.000 0.203 40 K C 0.236 176.801 176.600 -0.058 0.000 1.043 40 K CA 0.924 57.187 56.287 -0.041 0.000 0.960 40 K CB 0.294 32.775 32.500 -0.031 0.000 0.761 40 K HN 0.888 nan 8.250 nan 0.000 0.448 41 E N 0.389 120.546 120.200 -0.071 0.000 2.293 41 E HA 0.349 4.698 4.350 -0.002 0.000 0.270 41 E C -1.175 175.331 176.600 -0.157 0.000 0.879 41 E CA -0.685 55.655 56.400 -0.100 0.000 0.756 41 E CB 1.653 31.305 29.700 -0.080 0.000 1.208 41 E HN -0.045 nan 8.360 nan 0.000 0.428 42 L N 3.491 124.568 121.223 -0.243 0.000 2.295 42 L HA 0.391 4.730 4.340 -0.002 0.000 0.285 42 L C -1.512 175.122 176.870 -0.394 0.000 1.035 42 L CA -2.009 52.557 54.840 -0.456 0.000 0.806 42 L CB 1.483 43.095 42.059 -0.745 0.000 1.214 42 L HN 0.653 nan 8.230 nan 0.000 0.426 43 P HA 0.008 nan 4.420 nan 0.000 0.249 43 P C -1.020 176.215 177.300 -0.109 0.000 1.241 43 P CA 0.522 63.537 63.100 -0.142 0.000 0.781 43 P CB -0.115 31.577 31.700 -0.014 0.000 1.088 44 Y N -2.961 117.222 120.300 -0.194 0.000 2.615 44 Y HA 0.759 5.308 4.550 -0.002 0.000 0.341 44 Y C -0.572 175.136 175.900 -0.319 0.000 1.089 44 Y CA -2.295 55.573 58.100 -0.388 0.000 1.049 44 Y CB 0.453 38.430 38.460 -0.805 0.000 1.296 44 Y HN -0.386 nan 8.280 nan 0.000 0.470 45 E N 3.879 124.014 120.200 -0.109 0.000 2.130 45 E HA 0.427 4.776 4.350 -0.002 0.000 0.284 45 E C -2.661 174.023 176.600 0.140 0.000 1.018 45 E CA -2.487 53.909 56.400 -0.007 0.000 0.817 45 E CB 0.942 30.652 29.700 0.017 0.000 1.078 45 E HN 0.432 nan 8.360 nan 0.000 0.396 46 P HA 0.120 nan 4.420 nan 0.000 0.279 46 P C -0.224 177.212 177.300 0.227 0.000 1.239 46 P CA -0.238 63.056 63.100 0.323 0.000 0.789 46 P CB 1.762 33.631 31.700 0.282 0.000 0.933 47 S N 1.917 117.761 115.700 0.241 0.000 2.414 47 S HA 0.098 4.567 4.470 -0.002 0.000 0.227 47 S C 1.056 175.752 174.600 0.160 0.000 1.022 47 S CA 0.671 58.972 58.200 0.169 0.000 0.958 47 S CB -0.264 63.020 63.200 0.141 0.000 0.797 47 S HN 0.460 nan 8.310 nan 0.000 0.493 48 I N 1.532 122.216 120.570 0.190 0.000 2.533 48 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 48 I C -1.501 174.734 176.117 0.197 0.000 1.056 48 I CA -0.556 60.867 61.300 0.205 0.000 1.057 48 I CB 2.213 40.344 38.000 0.217 0.000 1.240 48 I HN -0.106 nan 8.210 nan 0.000 0.423 49 D N 4.994 125.507 120.400 0.188 0.000 2.386 49 D HA 0.160 4.799 4.640 -0.002 0.000 0.247 49 D C 0.611 176.978 176.300 0.112 0.000 1.336 49 D CA -0.410 53.667 54.000 0.129 0.000 0.976 49 D CB 2.019 42.881 40.800 0.104 0.000 1.257 49 D HN 0.349 nan 8.370 nan 0.000 0.570 50 V N 2.717 122.631 119.914 -0.001 0.000 3.026 50 V HA -0.077 4.042 4.120 -0.002 0.000 0.265 50 V C 1.764 177.878 176.094 0.032 0.000 1.121 50 V CA 1.048 63.301 62.300 -0.079 0.000 1.142 50 V CB -0.617 31.026 31.823 -0.300 0.000 0.730 50 V HN 0.358 nan 8.190 nan 0.000 0.503 51 R N 0.265 120.775 120.500 0.016 0.000 2.328 51 R HA 0.008 4.347 4.340 -0.002 0.000 0.207 51 R C 2.013 178.332 176.300 0.032 0.000 1.056 51 R CA 1.021 57.119 56.100 -0.003 0.000 1.016 51 R CB -0.139 30.148 30.300 -0.021 0.000 0.872 51 R HN 0.602 nan 8.270 nan 0.000 0.471 52 E N -0.373 119.888 120.200 0.102 0.000 2.371 52 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 52 E C 1.232 177.926 176.600 0.157 0.000 1.012 52 E CA 0.590 57.056 56.400 0.110 0.000 0.860 52 E CB 0.058 29.834 29.700 0.127 0.000 0.811 52 E HN 0.272 nan 8.360 nan 0.000 0.502 53 F N 0.639 120.623 119.950 0.057 0.000 2.220 53 F HA 0.162 4.688 4.527 -0.003 0.000 0.290 53 F C 0.699 176.492 175.800 -0.012 0.000 1.080 53 F CA 0.397 58.429 58.000 0.052 0.000 1.318 53 F CB 0.592 39.670 39.000 0.129 0.000 1.063 53 F HN -0.256 nan 8.300 nan 0.000 0.498 54 V N -0.194 119.595 119.914 -0.208 0.000 3.225 54 V HA 0.432 4.550 4.120 -0.002 0.000 0.293 54 V C -1.154 174.825 176.094 -0.191 0.000 1.405 54 V CA -0.040 62.068 62.300 -0.320 0.000 1.038 54 V CB 2.007 33.512 31.823 -0.531 0.000 1.123 54 V HN 0.397 nan 8.190 nan 0.000 0.447 55 T N 1.031 115.478 114.554 -0.178 0.000 2.908 55 T HA 0.573 4.922 4.350 -0.002 0.000 0.290 55 T C 0.824 175.435 174.700 -0.148 0.000 1.034 55 T CA -0.091 61.924 62.100 -0.141 0.000 1.010 55 T CB 1.624 70.435 68.868 -0.095 0.000 1.068 55 T HN 0.511 nan 8.240 nan 0.000 0.481 56 V N 1.359 121.198 119.914 -0.124 0.000 2.392 56 V HA -0.154 3.964 4.120 -0.002 0.000 0.249 56 V C 2.701 178.753 176.094 -0.070 0.000 1.059 56 V CA 2.003 64.243 62.300 -0.100 0.000 1.051 56 V CB -0.916 30.876 31.823 -0.052 0.000 0.658 56 V HN 0.956 nan 8.190 nan 0.000 0.455 57 E N -0.158 120.008 120.200 -0.057 0.000 2.047 57 E HA -0.276 4.072 4.350 -0.002 0.000 0.191 57 E C 2.244 178.821 176.600 -0.039 0.000 0.987 57 E CA 1.380 57.758 56.400 -0.037 0.000 0.799 57 E CB -0.146 29.534 29.700 -0.033 0.000 0.752 57 E HN 0.631 nan 8.360 nan 0.000 0.449 58 E N 1.346 121.510 120.200 -0.061 0.000 2.097 58 E HA -0.207 4.141 4.350 -0.002 0.000 0.196 58 E C 1.821 178.390 176.600 -0.053 0.000 1.000 58 E CA 1.371 57.732 56.400 -0.064 0.000 0.804 58 E CB -0.245 29.396 29.700 -0.097 0.000 0.740 58 E HN 0.275 nan 8.360 nan 0.000 0.454 59 I N -0.246 120.275 120.570 -0.082 0.000 2.353 59 I HA -0.223 3.945 4.170 -0.002 0.000 0.248 59 I C 2.439 178.586 176.117 0.050 0.000 1.119 59 I CA 1.012 62.263 61.300 -0.083 0.000 1.417 59 I CB -0.323 37.530 38.000 -0.245 0.000 1.078 59 I HN 0.222 nan 8.210 nan 0.000 0.421 60 M N 0.135 119.757 119.600 0.036 0.000 2.213 60 M HA -0.164 4.314 4.480 -0.002 0.000 0.263 60 M C 2.235 178.581 176.300 0.076 0.000 1.062 60 M CA 1.631 56.983 55.300 0.088 0.000 1.105 60 M CB -0.400 32.228 32.600 0.047 0.000 1.385 60 M HN 0.119 nan 8.290 nan 0.000 0.417 61 R N 0.360 120.885 120.500 0.042 0.000 2.241 61 R HA -0.131 4.208 4.340 -0.002 0.000 0.224 61 R C 1.362 177.689 176.300 0.046 0.000 1.101 61 R CA 0.910 57.028 56.100 0.030 0.000 0.995 61 R CB -0.369 29.936 30.300 0.009 0.000 0.870 61 R HN 0.563 nan 8.270 nan 0.000 0.463 62 E N -0.571 119.685 120.200 0.093 0.000 2.481 62 E HA 0.032 4.381 4.350 -0.002 0.000 0.195 62 E C 0.848 177.492 176.600 0.074 0.000 1.047 62 E CA 0.426 56.894 56.400 0.113 0.000 0.867 62 E CB 0.535 30.360 29.700 0.209 0.000 0.858 62 E HN 0.518 nan 8.360 nan 0.000 0.513 63 G N 0.481 109.325 108.800 0.075 0.000 2.154 63 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.186 63 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.186 63 G C -0.338 174.537 174.900 -0.042 0.000 1.000 63 G CA -0.570 44.525 45.100 -0.008 0.000 0.664 63 G HN 0.174 nan 8.290 nan 0.000 0.513 64 Y N 0.933 121.231 120.300 -0.004 0.000 2.304 64 Y HA 0.494 5.042 4.550 -0.003 0.000 0.327 64 Y C 1.548 177.449 175.900 0.002 0.000 1.209 64 Y CA 0.594 58.694 58.100 0.001 0.000 1.299 64 Y CB 1.091 39.551 38.460 0.001 0.000 1.249 64 Y HN 0.250 nan 8.280 nan 0.000 0.519 65 G N 2.430 111.327 108.800 0.161 0.000 2.634 65 G HA2 0.186 4.144 3.960 -0.002 0.000 0.255 65 G HA3 0.186 4.144 3.960 -0.002 0.000 0.255 65 G C -1.900 173.066 174.900 0.110 0.000 1.205 65 G CA -1.141 44.020 45.100 0.102 0.000 0.884 65 G HN 0.435 nan 8.290 nan 0.000 0.549 66 P HA -0.143 nan 4.420 nan 0.000 0.214 66 P C 1.612 178.946 177.300 0.056 0.000 1.163 66 P CA 1.173 64.303 63.100 0.051 0.000 0.889 66 P CB 0.196 31.919 31.700 0.038 0.000 0.790 67 N N -0.856 117.881 118.700 0.062 0.000 2.216 67 N HA -0.053 4.685 4.740 -0.002 0.000 0.183 67 N C 2.024 177.585 175.510 0.084 0.000 1.017 67 N CA 1.520 54.608 53.050 0.065 0.000 0.861 67 N CB -1.078 37.441 38.487 0.053 0.000 0.986 67 N HN 0.180 nan 8.380 nan 0.000 0.428 68 G N 0.843 109.714 108.800 0.119 0.000 2.422 68 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.218 68 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.218 68 G C 1.615 176.575 174.900 0.101 0.000 1.146 68 G CA 0.994 46.208 45.100 0.191 0.000 0.769 68 G HN 0.419 nan 8.290 nan 0.000 0.547 69 A N 0.256 123.096 122.820 0.034 0.000 2.014 69 A HA 0.218 4.537 4.320 -0.002 0.000 0.218 69 A C 2.335 179.849 177.584 -0.116 0.000 1.163 69 A CA 0.777 52.717 52.037 -0.162 0.000 0.652 69 A CB -0.209 18.745 19.000 -0.077 0.000 0.808 69 A HN 0.380 nan 8.150 nan 0.000 0.449 70 I N -0.793 119.775 120.570 -0.002 0.000 2.233 70 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 70 I C 2.342 178.541 176.117 0.136 0.000 1.093 70 I CA 0.896 62.238 61.300 0.071 0.000 1.380 70 I CB -0.219 37.846 38.000 0.108 0.000 1.067 70 I HN 0.142 nan 8.210 nan 0.000 0.413 71 V N 0.784 120.766 119.914 0.113 0.000 2.261 71 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 71 V C 2.519 178.680 176.094 0.112 0.000 1.047 71 V CA 2.238 64.636 62.300 0.162 0.000 1.015 71 V CB -0.642 31.276 31.823 0.158 0.000 0.642 71 V HN 0.433 nan 8.190 nan 0.000 0.446 72 E N 1.309 121.499 120.200 -0.017 0.000 2.070 72 E HA -0.254 4.094 4.350 -0.002 0.000 0.197 72 E C 2.321 178.836 176.600 -0.141 0.000 1.004 72 E CA 2.082 58.406 56.400 -0.126 0.000 0.805 72 E CB -0.518 28.894 29.700 -0.480 0.000 0.744 72 E HN 0.721 nan 8.360 nan 0.000 0.451 73 S N -1.117 114.452 115.700 -0.218 0.000 2.387 73 S HA -0.232 4.236 4.470 -0.002 0.000 0.230 73 S C 2.000 176.346 174.600 -0.422 0.000 1.035 73 S CA 1.442 59.439 58.200 -0.337 0.000 1.014 73 S CB -0.775 62.153 63.200 -0.453 0.000 0.836 73 S HN 0.446 nan 8.310 nan 0.000 0.466 74 Y N 1.883 122.044 120.300 -0.231 0.000 2.365 74 Y HA 0.152 4.700 4.550 -0.004 0.000 0.293 74 Y C 2.330 178.143 175.900 -0.146 0.000 1.119 74 Y CA 0.571 58.406 58.100 -0.442 0.000 1.203 74 Y CB -0.378 37.540 38.460 -0.903 0.000 1.026 74 Y HN 0.200 nan 8.280 nan 0.000 0.549 75 D N 0.182 120.720 120.400 0.230 0.000 2.104 75 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 75 D C 2.086 178.518 176.300 0.220 0.000 0.994 75 D CA 1.359 55.554 54.000 0.325 0.000 0.830 75 D CB -0.202 40.740 40.800 0.237 0.000 0.959 75 D HN 0.296 nan 8.370 nan 0.000 0.452 76 R N 0.121 120.711 120.500 0.151 0.000 2.075 76 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 76 R C 2.553 179.048 176.300 0.324 0.000 1.126 76 R CA 0.308 56.546 56.100 0.230 0.000 0.963 76 R CB -0.459 29.949 30.300 0.180 0.000 0.858 76 R HN 0.216 nan 8.270 nan 0.000 0.435 77 L N 0.441 121.786 121.223 0.203 0.000 2.189 77 L HA -0.202 4.137 4.340 -0.002 0.000 0.214 77 L C 2.267 179.273 176.870 0.227 0.000 1.097 77 L CA 0.872 55.729 54.840 0.030 0.000 0.764 77 L CB -0.161 41.655 42.059 -0.404 0.000 0.900 77 L HN 0.269 nan 8.230 nan 0.000 0.436 78 M N -0.932 118.869 119.600 0.335 0.000 2.394 78 M HA -0.149 4.330 4.480 -0.002 0.000 0.264 78 M C 1.920 178.403 176.300 0.305 0.000 1.073 78 M CA 1.354 56.921 55.300 0.445 0.000 1.111 78 M CB -0.711 32.106 32.600 0.362 0.000 1.401 78 M HN 0.268 nan 8.290 nan 0.000 0.448 79 E N -0.342 119.976 120.200 0.197 0.000 2.204 79 E HA -0.163 4.185 4.350 -0.002 0.000 0.194 79 E C 0.985 177.627 176.600 0.071 0.000 0.989 79 E CA 0.776 57.252 56.400 0.128 0.000 0.824 79 E CB 0.054 29.831 29.700 0.130 0.000 0.756 79 E HN 0.099 nan 8.360 nan 0.000 0.477 80 K N -0.148 120.268 120.400 0.026 0.000 2.498 80 K HA 0.127 4.446 4.320 -0.002 0.000 0.207 80 K C 0.593 177.310 176.600 0.195 0.000 1.033 80 K CA -0.318 55.948 56.287 -0.036 0.000 1.138 80 K CB -0.306 31.998 32.500 -0.326 0.000 0.860 80 K HN 0.057 nan 8.250 nan 0.000 0.490 81 F N 1.187 121.241 119.950 0.174 0.000 2.069 81 F HA -0.276 4.250 4.527 -0.003 0.000 0.298 81 F C 1.257 177.100 175.800 0.070 0.000 1.113 81 F CA 1.960 60.068 58.000 0.180 0.000 1.214 81 F CB -0.035 39.027 39.000 0.103 0.000 0.978 81 F HN 0.183 nan 8.300 nan 0.000 0.474 82 N N -0.067 118.656 118.700 0.037 0.000 2.120 82 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 82 N C 1.894 177.302 175.510 -0.169 0.000 1.024 82 N CA 1.231 54.228 53.050 -0.088 0.000 0.852 82 N CB -0.402 38.112 38.487 0.046 0.000 1.003 82 N HN 0.505 nan 8.380 nan 0.000 0.424 83 E N 0.199 120.305 120.200 -0.157 0.000 2.085 83 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 83 E C 1.227 177.648 176.600 -0.298 0.000 0.994 83 E CA 1.230 57.488 56.400 -0.238 0.000 0.801 83 E CB -0.096 29.418 29.700 -0.310 0.000 0.743 83 E HN 0.458 nan 8.360 nan 0.000 0.453 84 Y N 0.289 120.494 120.300 -0.159 0.000 2.163 84 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 84 Y C 2.280 178.033 175.900 -0.244 0.000 1.136 84 Y CA 1.139 59.153 58.100 -0.144 0.000 1.147 84 Y CB -0.652 37.790 38.460 -0.030 0.000 0.987 84 Y HN 0.170 nan 8.280 nan 0.000 0.509 85 L N 0.679 121.703 121.223 -0.333 0.000 1.990 85 L HA -0.273 4.066 4.340 -0.002 0.000 0.213 85 L C 1.812 178.577 176.870 -0.174 0.000 1.072 85 L CA 1.981 56.595 54.840 -0.377 0.000 0.755 85 L CB -1.036 40.654 42.059 -0.615 0.000 0.889 85 L HN 0.143 nan 8.230 nan 0.000 0.432 86 N N -0.047 118.563 118.700 -0.149 0.000 2.142 86 N HA -0.172 4.566 4.740 -0.002 0.000 0.186 86 N C 1.800 177.276 175.510 -0.057 0.000 1.023 86 N CA 1.463 54.461 53.050 -0.087 0.000 0.852 86 N CB -0.240 38.201 38.487 -0.076 0.000 0.998 86 N HN 0.438 nan 8.380 nan 0.000 0.424 87 K N 0.691 121.058 120.400 -0.056 0.000 2.063 87 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 87 K C 2.063 178.667 176.600 0.006 0.000 1.048 87 K CA 1.002 57.280 56.287 -0.016 0.000 0.928 87 K CB -0.162 32.338 32.500 0.001 0.000 0.713 87 K HN 0.174 nan 8.250 nan 0.000 0.442 88 I N 0.897 121.473 120.570 0.009 0.000 2.252 88 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 88 I C 2.154 178.257 176.117 -0.022 0.000 1.102 88 I CA 1.075 62.378 61.300 0.006 0.000 1.385 88 I CB -0.287 37.717 38.000 0.005 0.000 1.064 88 I HN 0.110 nan 8.210 nan 0.000 0.414 89 L N 0.343 121.544 121.223 -0.037 0.000 2.079 89 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 89 L C 2.833 179.681 176.870 -0.036 0.000 1.081 89 L CA 1.479 56.296 54.840 -0.039 0.000 0.752 89 L CB -0.548 41.487 42.059 -0.040 0.000 0.896 89 L HN 0.195 nan 8.230 nan 0.000 0.433 90 R N -0.191 120.293 120.500 -0.026 0.000 2.073 90 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 90 R C 2.309 178.585 176.300 -0.041 0.000 1.134 90 R CA 1.238 57.326 56.100 -0.020 0.000 0.952 90 R CB -0.455 29.845 30.300 0.000 0.000 0.850 90 R HN 0.318 nan 8.270 nan 0.000 0.433 91 L N 0.813 122.016 121.223 -0.033 0.000 2.042 91 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 91 L C 2.716 179.526 176.870 -0.101 0.000 1.076 91 L CA 1.300 56.111 54.840 -0.049 0.000 0.749 91 L CB -0.509 41.536 42.059 -0.024 0.000 0.893 91 L HN 0.328 nan 8.230 nan 0.000 0.432 92 E N 0.667 120.811 120.200 -0.093 0.000 2.268 92 E HA -0.187 4.161 4.350 -0.002 0.000 0.195 92 E C 1.776 178.287 176.600 -0.148 0.000 0.995 92 E CA 0.875 57.204 56.400 -0.119 0.000 0.836 92 E CB 0.225 29.884 29.700 -0.069 0.000 0.763 92 E HN 0.454 nan 8.360 nan 0.000 0.491 93 K N 0.053 120.362 120.400 -0.150 0.000 2.305 93 K HA -0.028 4.290 4.320 -0.002 0.000 0.199 93 K C 1.257 177.729 176.600 -0.214 0.000 1.047 93 K CA 0.640 56.785 56.287 -0.236 0.000 0.976 93 K CB 0.219 32.494 32.500 -0.375 0.000 0.765 93 K HN 0.185 nan 8.250 nan 0.000 0.474 94 E N 0.214 120.313 120.200 -0.169 0.000 2.498 94 E HA 0.116 4.465 4.350 -0.002 0.000 0.203 94 E C -0.111 176.367 176.600 -0.204 0.000 1.013 94 E CA -0.106 56.246 56.400 -0.080 0.000 0.927 94 E CB 0.514 30.197 29.700 -0.029 0.000 1.012 94 E HN 0.190 nan 8.360 nan 0.000 0.482 95 N N 0.072 118.443 118.700 -0.549 0.000 2.455 95 N HA 0.108 4.847 4.740 -0.002 0.000 0.278 95 N C -0.321 174.612 175.510 -0.960 0.000 1.291 95 N CA -0.489 52.223 53.050 -0.563 0.000 0.780 95 N CB 1.851 40.181 38.487 -0.261 0.000 1.520 95 N HN -0.153 nan 8.380 nan 0.000 0.486 96 D N 0.034 120.182 120.400 -0.419 0.000 2.120 96 D HA -0.017 4.622 4.640 -0.002 0.000 0.202 96 D C -0.223 175.844 176.300 -0.388 0.000 0.972 96 D CA 1.741 55.596 54.000 -0.242 0.000 0.837 96 D CB 0.174 41.012 40.800 0.063 0.000 0.989 96 D HN 0.425 nan 8.370 nan 0.000 0.469 97 Y N -0.337 119.797 120.300 -0.276 0.000 2.409 97 Y HA 0.396 4.945 4.550 -0.002 0.000 0.343 97 Y C -0.378 175.374 175.900 -0.247 0.000 0.973 97 Y CA -0.875 57.065 58.100 -0.266 0.000 1.064 97 Y CB 2.324 40.593 38.460 -0.320 0.000 1.207 97 Y HN -0.394 nan 8.280 nan 0.000 0.452 98 V N 5.616 125.502 119.914 -0.047 0.000 2.357 98 V HA 0.352 4.471 4.120 -0.002 0.000 0.284 98 V C -0.423 175.646 176.094 -0.042 0.000 1.018 98 V CA -0.838 61.418 62.300 -0.073 0.000 0.841 98 V CB 1.051 32.835 31.823 -0.066 0.000 0.991 98 V HN 0.563 nan 8.190 nan 0.000 0.437 99 L N 6.327 127.490 121.223 -0.102 0.000 2.264 99 L HA 0.591 4.929 4.340 -0.002 0.000 0.289 99 L C -0.463 176.412 176.870 0.009 0.000 1.044 99 L CA -0.270 54.554 54.840 -0.026 0.000 0.807 99 L CB 1.283 43.321 42.059 -0.035 0.000 1.192 99 L HN 0.484 nan 8.230 nan 0.000 0.425 100 I N 2.556 123.144 120.570 0.031 0.000 2.378 100 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 100 I C -0.502 175.672 176.117 0.094 0.000 0.992 100 I CA -0.439 60.889 61.300 0.048 0.000 1.154 100 I CB 1.940 39.950 38.000 0.016 0.000 1.315 100 I HN 0.483 nan 8.210 nan 0.000 0.448 101 D N 5.435 125.908 120.400 0.122 0.000 2.329 101 D HA 0.275 4.913 4.640 -0.002 0.000 0.232 101 D C -0.063 176.256 176.300 0.032 0.000 1.088 101 D CA -0.104 53.985 54.000 0.148 0.000 0.835 101 D CB 1.346 42.303 40.800 0.261 0.000 1.078 101 D HN 0.610 nan 8.370 nan 0.000 0.495 102 T N 1.189 115.687 114.554 -0.094 0.000 2.862 102 T HA 0.594 4.943 4.350 -0.002 0.000 0.276 102 T C -2.392 172.236 174.700 -0.120 0.000 0.974 102 T CA -1.896 60.012 62.100 -0.321 0.000 0.966 102 T CB 1.064 69.453 68.868 -0.800 0.000 1.072 102 T HN 0.105 nan 8.240 nan 0.000 0.538 103 P HA 0.134 nan 4.420 nan 0.000 0.267 103 P C 1.219 178.541 177.300 0.037 0.000 1.201 103 P CA 0.106 63.227 63.100 0.035 0.000 0.775 103 P CB 0.021 31.675 31.700 -0.077 0.000 0.854 104 G N 1.452 110.296 108.800 0.073 0.000 2.408 104 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.217 104 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.217 104 G C 0.225 175.166 174.900 0.069 0.000 1.150 104 G CA 0.428 45.565 45.100 0.063 0.000 0.776 104 G HN 0.470 nan 8.290 nan 0.000 0.542 105 Q N 0.146 119.993 119.800 0.078 0.000 2.377 105 Q HA 0.315 4.654 4.340 -0.002 0.000 0.249 105 Q C 1.125 177.200 176.000 0.124 0.000 1.005 105 Q CA -0.389 55.469 55.803 0.092 0.000 0.912 105 Q CB 1.371 30.159 28.738 0.084 0.000 1.223 105 Q HN 0.396 nan 8.270 nan 0.000 0.459 106 M N 2.773 122.469 119.600 0.159 0.000 2.146 106 M HA -0.306 4.173 4.480 -0.002 0.000 0.256 106 M C 1.685 178.169 176.300 0.307 0.000 1.075 106 M CA 2.169 57.609 55.300 0.233 0.000 1.082 106 M CB 0.136 32.895 32.600 0.264 0.000 1.355 106 M HN 0.682 nan 8.290 nan 0.000 0.402 107 E N -1.692 118.685 120.200 0.295 0.000 2.208 107 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 107 E C 1.503 178.325 176.600 0.369 0.000 0.988 107 E CA 1.668 58.321 56.400 0.422 0.000 0.828 107 E CB -0.630 29.184 29.700 0.190 0.000 0.763 107 E HN 0.465 nan 8.360 nan 0.000 0.478 108 T N 0.888 115.557 114.554 0.192 0.000 2.699 108 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 108 T C 1.298 176.063 174.700 0.107 0.000 1.036 108 T CA 1.531 63.673 62.100 0.071 0.000 1.147 108 T CB -0.418 68.369 68.868 -0.134 0.000 0.862 108 T HN 0.189 nan 8.240 nan 0.000 0.446 109 F N 1.067 121.008 119.950 -0.015 0.000 2.206 109 F HA 0.187 4.713 4.527 -0.002 0.000 0.298 109 F C 1.897 177.725 175.800 0.046 0.000 1.090 109 F CA 0.657 58.663 58.000 0.011 0.000 1.323 109 F CB -0.319 38.696 39.000 0.026 0.000 1.028 109 F HN 0.058 nan 8.300 nan 0.000 0.492 110 L N -1.923 119.388 121.223 0.148 0.000 2.240 110 L HA -0.102 4.237 4.340 -0.002 0.000 0.211 110 L C 1.500 178.178 176.870 -0.318 0.000 1.106 110 L CA 0.893 55.653 54.840 -0.133 0.000 0.793 110 L CB -0.388 41.591 42.059 -0.135 0.000 0.927 110 L HN 0.068 nan 8.230 nan 0.000 0.446 111 F N -3.210 116.742 119.950 0.003 0.000 2.724 111 F HA 0.174 4.700 4.527 -0.002 0.000 0.306 111 F C 1.254 177.058 175.800 0.006 0.000 1.100 111 F CA -0.348 57.653 58.000 0.001 0.000 1.255 111 F CB 0.282 39.300 39.000 0.031 0.000 1.072 111 F HN -0.026 nan 8.300 nan 0.000 0.589 112 H N 1.547 120.676 119.070 0.099 0.000 2.502 112 H HA 0.092 4.647 4.556 -0.002 0.000 0.327 112 H C 1.088 176.423 175.328 0.012 0.000 1.099 112 H CA 0.133 56.222 56.048 0.069 0.000 1.323 112 H CB 1.281 31.084 29.762 0.069 0.000 1.450 112 H HN 0.229 nan 8.280 nan 0.000 0.502 113 E N 3.568 123.666 120.200 -0.170 0.000 2.147 113 E HA -0.250 4.099 4.350 -0.002 0.000 0.199 113 E C 1.311 177.955 176.600 0.073 0.000 1.005 113 E CA 1.181 57.528 56.400 -0.087 0.000 0.810 113 E CB -0.016 29.584 29.700 -0.168 0.000 0.736 113 E HN 0.638 nan 8.360 nan 0.000 0.460 114 F N 0.243 120.378 119.950 0.309 0.000 2.171 114 F HA -0.071 4.455 4.527 -0.002 0.000 0.300 114 F C 1.995 177.878 175.800 0.138 0.000 1.090 114 F CA 1.818 59.996 58.000 0.296 0.000 1.293 114 F CB -0.437 38.795 39.000 0.387 0.000 1.013 114 F HN 0.054 nan 8.300 nan 0.000 0.486 115 G N -0.380 108.471 108.800 0.086 0.000 2.404 115 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.214 115 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.214 115 G C 1.672 176.221 174.900 -0.585 0.000 1.189 115 G CA 1.028 45.777 45.100 -0.586 0.000 0.789 115 G HN 0.285 nan 8.290 nan 0.000 0.533 116 V N 0.839 120.534 119.914 -0.364 0.000 2.261 116 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 116 V C 2.872 178.840 176.094 -0.211 0.000 1.047 116 V CA 2.089 64.215 62.300 -0.291 0.000 1.015 116 V CB -0.591 31.095 31.823 -0.228 0.000 0.642 116 V HN 0.262 nan 8.190 nan 0.000 0.446 117 R N -0.568 119.815 120.500 -0.194 0.000 2.092 117 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 117 R C 2.271 178.610 176.300 0.066 0.000 1.119 117 R CA 1.417 57.418 56.100 -0.165 0.000 0.970 117 R CB -0.560 29.444 30.300 -0.494 0.000 0.864 117 R HN 0.415 nan 8.270 nan 0.000 0.440 118 L N 0.717 122.015 121.223 0.124 0.000 1.989 118 L HA -0.203 4.135 4.340 -0.002 0.000 0.211 118 L C 2.064 178.936 176.870 0.003 0.000 1.071 118 L CA 1.894 56.778 54.840 0.073 0.000 0.749 118 L CB -0.393 41.632 42.059 -0.057 0.000 0.890 118 L HN 0.122 nan 8.230 nan 0.000 0.431 119 M N -0.680 118.887 119.600 -0.056 0.000 2.159 119 M HA -0.225 4.254 4.480 -0.002 0.000 0.263 119 M C 2.268 178.531 176.300 -0.061 0.000 1.063 119 M CA 1.531 56.803 55.300 -0.047 0.000 1.110 119 M CB -1.262 31.278 32.600 -0.100 0.000 1.374 119 M HN 0.427 nan 8.290 nan 0.000 0.411 120 E N 0.378 120.533 120.200 -0.075 0.000 2.130 120 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 120 E C 1.021 177.586 176.600 -0.059 0.000 0.998 120 E CA 1.305 57.659 56.400 -0.076 0.000 0.806 120 E CB -0.011 29.642 29.700 -0.077 0.000 0.738 120 E HN 0.571 nan 8.360 nan 0.000 0.459 121 N N -0.927 117.759 118.700 -0.023 0.000 2.236 121 N HA 0.154 4.893 4.740 -0.002 0.000 0.196 121 N C -0.678 174.805 175.510 -0.045 0.000 1.114 121 N CA -0.162 52.876 53.050 -0.019 0.000 0.859 121 N CB 0.621 39.132 38.487 0.040 0.000 0.982 121 N HN -0.023 nan 8.380 nan 0.000 0.493 122 L N 1.241 122.434 121.223 -0.050 0.000 2.343 122 L HA 0.475 4.814 4.340 -0.002 0.000 0.275 122 L C -2.178 174.641 176.870 -0.085 0.000 1.056 122 L CA -1.985 52.826 54.840 -0.049 0.000 0.804 122 L CB 1.018 43.066 42.059 -0.018 0.000 1.203 122 L HN -0.146 nan 8.230 nan 0.000 0.440 123 P HA 0.184 nan 4.420 nan 0.000 0.284 123 P C -1.164 176.146 177.300 0.017 0.000 1.343 123 P CA -0.363 62.674 63.100 -0.105 0.000 0.826 123 P CB 0.074 31.765 31.700 -0.016 0.000 0.956 124 Y N 2.183 122.486 120.300 0.004 0.000 2.981 124 Y HA -0.192 4.356 4.550 -0.003 0.000 0.204 124 Y C -1.416 174.573 175.900 0.149 0.000 1.265 124 Y CA -0.195 57.944 58.100 0.066 0.000 0.941 124 Y CB -2.227 36.229 38.460 -0.008 0.000 1.254 124 Y HN 0.405 nan 8.280 nan 0.000 0.469 125 P HA 0.282 nan 4.420 nan 0.000 0.274 125 P C -0.349 176.961 177.300 0.017 0.000 1.231 125 P CA -0.445 62.708 63.100 0.088 0.000 0.790 125 P CB 1.818 33.536 31.700 0.031 0.000 0.951 126 L N 3.411 124.568 121.223 -0.109 0.000 2.280 126 L HA 0.311 4.650 4.340 -0.002 0.000 0.287 126 L C -0.724 176.007 176.870 -0.233 0.000 1.023 126 L CA -0.686 53.965 54.840 -0.315 0.000 0.819 126 L CB 1.226 43.041 42.059 -0.406 0.000 1.212 126 L HN 0.041 nan 8.230 nan 0.000 0.420 127 V N 6.059 125.863 119.914 -0.184 0.000 2.498 127 V HA 0.325 4.444 4.120 -0.002 0.000 0.279 127 V C -0.134 175.877 176.094 -0.140 0.000 1.048 127 V CA -0.490 61.729 62.300 -0.135 0.000 0.967 127 V CB 1.489 33.286 31.823 -0.043 0.000 0.988 127 V HN 0.527 nan 8.190 nan 0.000 0.473 128 V N 6.018 125.828 119.914 -0.173 0.000 2.328 128 V HA 0.250 4.368 4.120 -0.002 0.000 0.278 128 V C -0.617 175.539 176.094 0.102 0.000 1.021 128 V CA -0.736 61.519 62.300 -0.075 0.000 0.838 128 V CB 0.936 32.675 31.823 -0.141 0.000 0.999 128 V HN 0.755 nan 8.190 nan 0.000 0.447 129 Y N 7.573 127.877 120.300 0.006 0.000 2.518 129 Y HA 0.587 5.136 4.550 -0.003 0.000 0.344 129 Y C 0.199 176.138 175.900 0.066 0.000 0.982 129 Y CA -1.578 56.555 58.100 0.056 0.000 1.234 129 Y CB 0.556 39.060 38.460 0.074 0.000 1.114 129 Y HN 0.677 nan 8.280 nan 0.000 0.515 130 I N 2.123 122.524 120.570 -0.282 0.000 2.440 130 I HA 0.649 4.817 4.170 -0.002 0.000 0.294 130 I C -0.342 175.433 176.117 -0.570 0.000 0.995 130 I CA -0.422 60.670 61.300 -0.347 0.000 1.306 130 I CB 1.534 39.460 38.000 -0.124 0.000 1.407 130 I HN 0.405 nan 8.210 nan 0.000 0.501 131 S N 2.921 118.344 115.700 -0.462 0.000 2.566 131 S HA 0.266 4.735 4.470 -0.002 0.000 0.298 131 S C -0.805 173.646 174.600 -0.249 0.000 1.083 131 S CA -0.558 57.412 58.200 -0.384 0.000 0.978 131 S CB 1.619 64.569 63.200 -0.418 0.000 1.073 131 S HN 0.721 nan 8.310 nan 0.000 0.491 132 D N 1.792 122.080 120.400 -0.186 0.000 2.343 132 D HA 0.245 4.884 4.640 -0.002 0.000 0.255 132 D C -1.695 174.489 176.300 -0.193 0.000 1.187 132 D CA -1.863 52.052 54.000 -0.142 0.000 0.875 132 D CB 1.414 42.160 40.800 -0.090 0.000 1.136 132 D HN 0.078 nan 8.370 nan 0.000 0.469 133 P HA -0.106 nan 4.420 nan 0.000 0.221 133 P C 1.040 178.237 177.300 -0.171 0.000 1.145 133 P CA 0.639 63.572 63.100 -0.279 0.000 0.795 133 P CB 0.312 31.954 31.700 -0.098 0.000 0.775 134 E N 0.094 120.247 120.200 -0.079 0.000 2.209 134 E HA -0.172 4.176 4.350 -0.002 0.000 0.196 134 E C 1.687 178.250 176.600 -0.061 0.000 0.993 134 E CA 0.884 57.262 56.400 -0.036 0.000 0.819 134 E CB -0.367 29.319 29.700 -0.023 0.000 0.745 134 E HN 0.342 nan 8.360 nan 0.000 0.477 135 I N -1.642 118.865 120.570 -0.104 0.000 3.291 135 I HA -0.006 4.163 4.170 -0.002 0.000 0.279 135 I C 0.487 176.518 176.117 -0.143 0.000 1.294 135 I CA 0.294 61.541 61.300 -0.088 0.000 1.428 135 I CB -0.073 37.902 38.000 -0.041 0.000 1.070 135 I HN -0.116 nan 8.210 nan 0.000 0.478 136 L N 2.300 123.371 121.223 -0.253 0.000 2.358 136 L HA 0.274 4.612 4.340 -0.002 0.000 0.274 136 L C 0.849 177.660 176.870 -0.098 0.000 1.136 136 L CA 0.057 54.637 54.840 -0.433 0.000 0.970 136 L CB 0.456 41.971 42.059 -0.908 0.000 1.314 136 L HN 0.144 nan 8.230 nan 0.000 0.427 137 K N 1.631 122.016 120.400 -0.025 0.000 2.367 137 K HA 0.147 4.466 4.320 -0.002 0.000 0.198 137 K C -0.059 176.627 176.600 0.144 0.000 1.132 137 K CA 0.375 56.713 56.287 0.085 0.000 0.941 137 K CB 0.681 33.202 32.500 0.036 0.000 1.052 137 K HN 0.401 nan 8.250 nan 0.000 0.507 138 K N -1.137 119.335 120.400 0.119 0.000 2.480 138 K HA 0.364 4.682 4.320 -0.002 0.000 0.258 138 K C -2.704 173.982 176.600 0.144 0.000 0.990 138 K CA -1.967 54.386 56.287 0.110 0.000 0.857 138 K CB 1.500 34.029 32.500 0.048 0.000 1.384 138 K HN -0.367 nan 8.250 nan 0.000 0.446 139 P HA -0.190 nan 4.420 nan 0.000 0.216 139 P C 0.362 177.740 177.300 0.130 0.000 1.150 139 P CA 1.327 64.352 63.100 -0.125 0.000 0.843 139 P CB 0.040 31.577 31.700 -0.272 0.000 0.787 140 N N -0.635 118.121 118.700 0.094 0.000 2.205 140 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 140 N C 1.182 176.796 175.510 0.173 0.000 1.015 140 N CA 1.200 54.320 53.050 0.115 0.000 0.862 140 N CB -0.830 37.690 38.487 0.055 0.000 0.986 140 N HN 0.223 nan 8.380 nan 0.000 0.429 141 D N -0.486 120.002 120.400 0.146 0.000 2.144 141 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 141 D C 1.725 178.112 176.300 0.146 0.000 0.978 141 D CA 0.794 54.863 54.000 0.115 0.000 0.833 141 D CB -0.392 40.367 40.800 -0.069 0.000 0.961 141 D HN 0.395 nan 8.370 nan 0.000 0.470 142 Y N 0.676 121.098 120.300 0.203 0.000 2.242 142 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 142 Y C 2.790 178.877 175.900 0.312 0.000 1.137 142 Y CA 0.657 58.940 58.100 0.306 0.000 1.181 142 Y CB -0.709 37.943 38.460 0.320 0.000 0.989 142 Y HN 0.083 nan 8.280 nan 0.000 0.527 143 C N -0.001 119.538 119.300 0.400 0.000 2.436 143 C HA -0.256 4.202 4.460 -0.002 0.000 0.277 143 C C 2.724 177.932 174.990 0.363 0.000 1.241 143 C CA 1.041 60.256 59.018 0.329 0.000 1.721 143 C CB -1.581 26.306 27.740 0.244 0.000 2.043 143 C HN 0.625 nan 8.230 nan 0.000 0.472 144 F N 1.464 121.533 119.950 0.198 0.000 2.087 144 F HA -0.139 4.386 4.527 -0.004 0.000 0.299 144 F C 2.052 178.033 175.800 0.301 0.000 1.100 144 F CA 2.456 60.578 58.000 0.202 0.000 1.226 144 F CB -0.858 38.208 39.000 0.109 0.000 0.983 144 F HN 0.139 nan 8.300 nan 0.000 0.479 145 V N 0.622 120.551 119.914 0.024 0.000 2.591 145 V HA -0.150 3.968 4.120 -0.002 0.000 0.249 145 V C 2.637 178.886 176.094 0.258 0.000 1.053 145 V CA 1.603 63.904 62.300 0.003 0.000 1.068 145 V CB -0.555 31.341 31.823 0.122 0.000 0.689 145 V HN 0.255 nan 8.190 nan 0.000 0.462 146 R N -1.236 119.433 120.500 0.282 0.000 2.093 146 R HA 0.009 4.347 4.340 -0.002 0.000 0.224 146 R C 2.135 178.530 176.300 0.160 0.000 1.101 146 R CA 1.086 57.304 56.100 0.196 0.000 0.979 146 R CB -0.600 29.783 30.300 0.137 0.000 0.877 146 R HN 0.505 nan 8.270 nan 0.000 0.441 147 F N 0.388 120.386 119.950 0.080 0.000 2.134 147 F HA -0.221 4.304 4.527 -0.003 0.000 0.299 147 F C 2.092 177.886 175.800 -0.011 0.000 1.097 147 F CA 1.272 59.297 58.000 0.042 0.000 1.264 147 F CB -0.398 38.652 39.000 0.083 0.000 1.001 147 F HN -0.079 nan 8.300 nan 0.000 0.479 148 F N 0.582 120.538 119.950 0.010 0.000 2.087 148 F HA -0.305 4.223 4.527 0.002 0.000 0.299 148 F C 2.397 178.018 175.800 -0.298 0.000 1.100 148 F CA 1.753 59.643 58.000 -0.183 0.000 1.226 148 F CB -0.889 37.886 39.000 -0.375 0.000 0.983 148 F HN 0.001 nan 8.300 nan 0.000 0.479 149 A N -0.181 122.598 122.820 -0.068 0.000 1.908 149 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 149 A C 2.080 179.529 177.584 -0.225 0.000 1.181 149 A CA 1.758 53.725 52.037 -0.117 0.000 0.627 149 A CB -1.232 17.845 19.000 0.129 0.000 0.818 149 A HN 0.450 nan 8.150 nan 0.000 0.445 150 L N -0.846 120.218 121.223 -0.265 0.000 2.042 150 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 150 L C 2.163 178.791 176.870 -0.404 0.000 1.076 150 L CA 1.701 56.325 54.840 -0.361 0.000 0.749 150 L CB -0.732 40.989 42.059 -0.563 0.000 0.893 150 L HN 0.279 nan 8.230 nan 0.000 0.432 151 L N -0.740 120.196 121.223 -0.478 0.000 2.083 151 L HA -0.181 4.157 4.340 -0.002 0.000 0.209 151 L C 2.402 178.992 176.870 -0.466 0.000 1.083 151 L CA 1.629 56.187 54.840 -0.471 0.000 0.752 151 L CB -0.696 41.043 42.059 -0.534 0.000 0.899 151 L HN 0.250 nan 8.230 nan 0.000 0.433 152 I N -1.000 119.268 120.570 -0.504 0.000 2.179 152 I HA -0.291 3.877 4.170 -0.002 0.000 0.242 152 I C 2.328 178.294 176.117 -0.252 0.000 1.088 152 I CA 1.356 62.430 61.300 -0.377 0.000 1.357 152 I CB -0.468 37.331 38.000 -0.337 0.000 1.051 152 I HN 0.291 nan 8.210 nan 0.000 0.409 153 D N 1.251 121.516 120.400 -0.224 0.000 2.133 153 D HA -0.231 4.407 4.640 -0.002 0.000 0.192 153 D C 2.121 178.319 176.300 -0.171 0.000 1.001 153 D CA 1.664 55.563 54.000 -0.168 0.000 0.844 153 D CB -0.048 40.657 40.800 -0.159 0.000 0.944 153 D HN 0.227 nan 8.370 nan 0.000 0.447 154 L N 0.636 121.735 121.223 -0.208 0.000 2.056 154 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 154 L C 2.397 179.152 176.870 -0.191 0.000 1.078 154 L CA 1.615 56.342 54.840 -0.188 0.000 0.749 154 L CB -0.635 41.301 42.059 -0.205 0.000 0.901 154 L HN -0.129 nan 8.230 nan 0.000 0.433 155 R N -0.341 120.017 120.500 -0.236 0.000 2.090 155 R HA 0.029 4.368 4.340 -0.002 0.000 0.228 155 R C 1.959 178.125 176.300 -0.223 0.000 1.110 155 R CA 1.764 57.712 56.100 -0.254 0.000 0.973 155 R CB -0.611 29.484 30.300 -0.341 0.000 0.869 155 R HN 0.503 nan 8.270 nan 0.000 0.440 156 L N -0.770 120.334 121.223 -0.197 0.000 2.477 156 L HA 0.290 4.629 4.340 -0.002 0.000 0.220 156 L C 0.740 177.534 176.870 -0.127 0.000 1.106 156 L CA 0.433 55.175 54.840 -0.163 0.000 0.851 156 L CB -0.084 41.908 42.059 -0.112 0.000 0.994 156 L HN 0.562 nan 8.230 nan 0.000 0.462 157 G N 1.305 110.031 108.800 -0.123 0.000 2.314 157 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.292 157 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.292 157 G C 0.023 174.883 174.900 -0.067 0.000 1.059 157 G CA 0.358 45.400 45.100 -0.097 0.000 0.982 157 G HN 0.569 nan 8.290 nan 0.000 0.505 158 A N -0.705 122.079 122.820 -0.060 0.000 2.547 158 A HA 0.853 5.172 4.320 -0.002 0.000 0.297 158 A C 0.221 177.778 177.584 -0.045 0.000 1.056 158 A CA 0.252 52.273 52.037 -0.027 0.000 0.688 158 A CB 0.918 19.903 19.000 -0.025 0.000 1.282 158 A HN 1.009 nan 8.150 nan 0.000 0.400 159 T N 2.418 116.956 114.554 -0.028 0.000 2.905 159 T HA 0.371 4.720 4.350 -0.002 0.000 0.299 159 T C 0.155 174.783 174.700 -0.119 0.000 1.024 159 T CA 1.014 63.071 62.100 -0.072 0.000 1.151 159 T CB -0.110 68.708 68.868 -0.082 0.000 0.987 159 T HN 0.615 nan 8.240 nan 0.000 0.535 160 T N 4.124 118.622 114.554 -0.093 0.000 2.879 160 T HA 0.481 4.830 4.350 -0.002 0.000 0.290 160 T C -0.025 174.648 174.700 -0.045 0.000 0.993 160 T CA -0.567 61.492 62.100 -0.067 0.000 0.975 160 T CB 0.669 69.503 68.868 -0.056 0.000 0.981 160 T HN 0.436 nan 8.240 nan 0.000 0.439 161 I N 5.809 126.358 120.570 -0.035 0.000 2.328 161 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 161 I C -2.133 173.996 176.117 0.019 0.000 1.012 161 I CA -2.596 58.682 61.300 -0.036 0.000 1.195 161 I CB 1.459 39.416 38.000 -0.071 0.000 1.350 161 I HN 0.270 nan 8.210 nan 0.000 0.464 162 P HA 0.223 nan 4.420 nan 0.000 0.271 162 P C -0.803 176.512 177.300 0.025 0.000 1.216 162 P CA -0.009 63.142 63.100 0.085 0.000 0.771 162 P CB 1.289 32.990 31.700 0.002 0.000 0.864 163 A N 3.842 126.676 122.820 0.023 0.000 2.539 163 A HA 0.679 4.998 4.320 -0.002 0.000 0.296 163 A C -1.102 176.437 177.584 -0.075 0.000 1.073 163 A CA -0.806 51.215 52.037 -0.026 0.000 0.700 163 A CB 1.214 20.178 19.000 -0.060 0.000 1.296 163 A HN 0.429 nan 8.150 nan 0.000 0.405 164 L N 2.018 123.186 121.223 -0.092 0.000 2.309 164 L HA 0.460 4.799 4.340 -0.002 0.000 0.282 164 L C 0.441 177.277 176.870 -0.057 0.000 1.036 164 L CA -0.497 54.265 54.840 -0.130 0.000 0.806 164 L CB 1.570 43.578 42.059 -0.084 0.000 1.220 164 L HN 0.918 nan 8.230 nan 0.000 0.429 165 N N 1.806 120.459 118.700 -0.077 0.000 2.525 165 N HA 0.277 5.015 4.740 -0.002 0.000 0.288 165 N C -0.449 175.046 175.510 -0.024 0.000 1.242 165 N CA -0.590 52.438 53.050 -0.038 0.000 0.905 165 N CB 1.191 39.645 38.487 -0.055 0.000 1.258 165 N HN 0.530 nan 8.380 nan 0.000 0.551 166 K N -0.363 120.030 120.400 -0.012 0.000 3.160 166 K HA -0.147 4.172 4.320 -0.002 0.000 0.280 166 K C 1.139 177.745 176.600 0.011 0.000 1.154 166 K CA 0.634 56.916 56.287 -0.008 0.000 0.822 166 K CB -2.232 30.257 32.500 -0.018 0.000 1.239 166 K HN 0.487 nan 8.250 nan 0.000 0.489 167 V N -1.105 118.827 119.914 0.031 0.000 2.867 167 V HA -0.233 3.886 4.120 -0.002 0.000 0.260 167 V C 2.120 178.227 176.094 0.022 0.000 1.099 167 V CA 1.971 64.304 62.300 0.055 0.000 1.122 167 V CB -0.372 31.512 31.823 0.102 0.000 0.708 167 V HN 0.403 nan 8.190 nan 0.000 0.490 168 D N 1.152 121.552 120.400 0.001 0.000 2.263 168 D HA -0.187 4.452 4.640 -0.002 0.000 0.208 168 D C 1.805 178.100 176.300 -0.008 0.000 0.971 168 D CA 1.234 55.225 54.000 -0.014 0.000 0.867 168 D CB -0.256 40.528 40.800 -0.027 0.000 0.929 168 D HN 0.555 nan 8.370 nan 0.000 0.492 169 L N -0.050 121.173 121.223 0.000 0.000 2.591 169 L HA 0.198 4.537 4.340 -0.002 0.000 0.228 169 L C 0.753 177.626 176.870 0.005 0.000 1.133 169 L CA -0.049 54.791 54.840 0.001 0.000 0.880 169 L CB -0.046 42.015 42.059 0.003 0.000 1.033 169 L HN -0.092 nan 8.230 nan 0.000 0.450 170 L N 0.042 121.269 121.223 0.008 0.000 2.289 170 L HA 0.293 4.632 4.340 -0.002 0.000 0.285 170 L C 0.820 177.679 176.870 -0.019 0.000 1.049 170 L CA -0.445 54.397 54.840 0.004 0.000 0.804 170 L CB 1.643 43.717 42.059 0.025 0.000 1.195 170 L HN 0.102 nan 8.230 nan 0.000 0.428 171 S N 0.690 116.372 115.700 -0.030 0.000 2.589 171 S HA 0.013 4.481 4.470 -0.002 0.000 0.265 171 S C 0.859 175.426 174.600 -0.055 0.000 1.342 171 S CA -0.401 57.776 58.200 -0.038 0.000 1.005 171 S CB 1.324 64.501 63.200 -0.037 0.000 0.909 171 S HN 0.681 nan 8.310 nan 0.000 0.555 172 E N 0.783 120.951 120.200 -0.053 0.000 2.204 172 E HA -0.085 4.263 4.350 -0.002 0.000 0.195 172 E C 1.646 178.197 176.600 -0.082 0.000 0.990 172 E CA 1.436 57.797 56.400 -0.065 0.000 0.821 172 E CB -0.265 29.402 29.700 -0.054 0.000 0.750 172 E HN 0.774 nan 8.360 nan 0.000 0.477 173 E N 0.362 120.517 120.200 -0.074 0.000 2.047 173 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 173 E C 1.959 178.489 176.600 -0.117 0.000 0.987 173 E CA 1.285 57.637 56.400 -0.080 0.000 0.799 173 E CB -0.182 29.483 29.700 -0.058 0.000 0.752 173 E HN 0.350 nan 8.360 nan 0.000 0.449 174 E N 0.662 120.784 120.200 -0.131 0.000 2.058 174 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 174 E C 1.969 178.375 176.600 -0.323 0.000 0.997 174 E CA 1.184 57.442 56.400 -0.236 0.000 0.801 174 E CB -0.056 29.540 29.700 -0.173 0.000 0.746 174 E HN 0.137 nan 8.360 nan 0.000 0.450 175 K N 0.461 120.756 120.400 -0.176 0.000 2.074 175 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 175 K C 2.193 178.697 176.600 -0.160 0.000 1.048 175 K CA 1.538 57.742 56.287 -0.139 0.000 0.926 175 K CB -0.099 32.324 32.500 -0.128 0.000 0.713 175 K HN -0.027 nan 8.250 nan 0.000 0.444 176 E N 1.172 121.277 120.200 -0.158 0.000 2.150 176 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 176 E C 1.882 178.390 176.600 -0.153 0.000 0.985 176 E CA 1.175 57.483 56.400 -0.154 0.000 0.814 176 E CB -0.001 29.616 29.700 -0.139 0.000 0.752 176 E HN 0.161 nan 8.360 nan 0.000 0.466 177 R N -0.829 119.581 120.500 -0.149 0.000 2.073 177 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 177 R C 2.134 178.475 176.300 0.069 0.000 1.134 177 R CA 1.678 57.718 56.100 -0.099 0.000 0.952 177 R CB -0.367 29.907 30.300 -0.044 0.000 0.850 177 R HN 0.307 nan 8.270 nan 0.000 0.433 178 H N 0.056 119.226 119.070 0.167 0.000 2.387 178 H HA -0.132 4.422 4.556 -0.004 0.000 0.299 178 H C 2.083 177.605 175.328 0.323 0.000 1.099 178 H CA 1.728 57.991 56.048 0.359 0.000 1.315 178 H CB -0.287 29.650 29.762 0.290 0.000 1.380 178 H HN 0.248 nan 8.280 nan 0.000 0.513 179 R N 1.219 121.844 120.500 0.209 0.000 2.075 179 R HA -0.117 4.221 4.340 -0.002 0.000 0.232 179 R C 2.324 178.647 176.300 0.038 0.000 1.126 179 R CA 1.741 57.918 56.100 0.128 0.000 0.963 179 R CB 0.105 30.340 30.300 -0.108 0.000 0.858 179 R HN 0.481 nan 8.270 nan 0.000 0.435 180 K N -1.343 118.943 120.400 -0.190 0.000 2.097 180 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 180 K C 1.482 177.891 176.600 -0.320 0.000 1.050 180 K CA 1.360 57.380 56.287 -0.446 0.000 0.938 180 K CB -0.311 31.653 32.500 -0.894 0.000 0.718 180 K HN 0.161 nan 8.250 nan 0.000 0.442 181 Y N -0.228 120.009 120.300 -0.106 0.000 2.269 181 Y HA 0.030 4.578 4.550 -0.003 0.000 0.294 181 Y C 2.103 178.051 175.900 0.080 0.000 1.120 181 Y CA 0.212 58.227 58.100 -0.140 0.000 1.159 181 Y CB -0.483 37.443 38.460 -0.891 0.000 1.024 181 Y HN 0.050 nan 8.280 nan 0.000 0.532 182 F N 1.158 121.250 119.950 0.237 0.000 2.335 182 F HA -0.031 4.497 4.527 0.001 0.000 0.296 182 F C 2.101 178.066 175.800 0.275 0.000 1.091 182 F CA 1.559 59.811 58.000 0.421 0.000 1.399 182 F CB -0.116 39.211 39.000 0.546 0.000 1.067 182 F HN 0.254 nan 8.300 nan 0.000 0.520 183 E N -1.364 118.929 120.200 0.156 0.000 2.206 183 E HA -0.031 4.318 4.350 -0.002 0.000 0.195 183 E C 0.237 176.863 176.600 0.044 0.000 0.935 183 E CA 0.215 56.616 56.400 0.003 0.000 0.875 183 E CB -0.648 29.117 29.700 0.108 0.000 0.841 183 E HN 0.117 nan 8.360 nan 0.000 0.477 184 D N 1.834 122.289 120.400 0.091 0.000 2.416 184 D HA 0.064 4.703 4.640 -0.002 0.000 0.240 184 D C -0.166 176.221 176.300 0.145 0.000 1.250 184 D CA -0.073 53.981 54.000 0.090 0.000 0.967 184 D CB 0.118 40.948 40.800 0.051 0.000 1.059 184 D HN 0.243 nan 8.370 nan 0.000 0.512 185 I N 2.946 123.583 120.570 0.112 0.000 3.257 185 I HA 0.096 4.264 4.170 -0.002 0.000 0.325 185 I C 0.284 176.475 176.117 0.123 0.000 1.287 185 I CA -0.060 61.318 61.300 0.129 0.000 1.263 185 I CB 0.181 38.237 38.000 0.095 0.000 1.550 185 I HN 0.175 nan 8.210 nan 0.000 0.505 186 D N -0.054 120.434 120.400 0.147 0.000 2.461 186 D HA -0.042 4.596 4.640 -0.002 0.000 0.266 186 D C 1.558 177.958 176.300 0.167 0.000 1.085 186 D CA 0.374 54.456 54.000 0.135 0.000 0.887 186 D CB 0.277 41.144 40.800 0.112 0.000 1.309 186 D HN 0.287 nan 8.370 nan 0.000 0.498 187 Y N 1.566 121.912 120.300 0.077 0.000 2.439 187 Y HA 0.103 4.651 4.550 -0.003 0.000 0.292 187 Y C 1.842 177.843 175.900 0.167 0.000 1.130 187 Y CA 0.901 59.051 58.100 0.082 0.000 1.254 187 Y CB 0.132 38.601 38.460 0.015 0.000 1.000 187 Y HN -0.072 nan 8.280 nan 0.000 0.554 188 L N -1.246 120.175 121.223 0.330 0.000 2.034 188 L HA -0.164 4.175 4.340 -0.002 0.000 0.203 188 L C 2.102 179.085 176.870 0.188 0.000 1.074 188 L CA 1.844 56.864 54.840 0.300 0.000 0.748 188 L CB -0.721 41.508 42.059 0.284 0.000 0.905 188 L HN 0.163 nan 8.230 nan 0.000 0.439 189 T N 0.396 115.062 114.554 0.186 0.000 2.580 189 T HA -0.253 4.096 4.350 -0.002 0.000 0.265 189 T C 1.882 176.707 174.700 0.208 0.000 1.063 189 T CA 1.635 63.872 62.100 0.229 0.000 1.170 189 T CB -0.536 68.451 68.868 0.198 0.000 0.863 189 T HN 0.538 nan 8.240 nan 0.000 0.418 190 A N 2.043 124.930 122.820 0.112 0.000 1.893 190 A HA -0.341 3.977 4.320 -0.002 0.000 0.222 190 A C 2.195 179.745 177.584 -0.058 0.000 1.309 190 A CA 2.976 55.015 52.037 0.004 0.000 0.681 190 A CB -0.900 18.062 19.000 -0.063 0.000 0.842 190 A HN 0.399 nan 8.150 nan 0.000 0.468 191 R N -0.009 120.437 120.500 -0.089 0.000 2.096 191 R HA -0.094 4.245 4.340 -0.002 0.000 0.240 191 R C 1.963 178.247 176.300 -0.028 0.000 1.139 191 R CA 2.123 58.174 56.100 -0.082 0.000 0.952 191 R CB -0.911 29.377 30.300 -0.019 0.000 0.854 191 R HN 0.584 nan 8.270 nan 0.000 0.436 192 L N 0.064 121.311 121.223 0.041 0.000 2.201 192 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 192 L C 2.498 179.349 176.870 -0.032 0.000 1.105 192 L CA 1.378 56.258 54.840 0.068 0.000 0.775 192 L CB -0.440 41.736 42.059 0.194 0.000 0.913 192 L HN 0.223 nan 8.230 nan 0.000 0.440 193 K N 0.261 120.552 120.400 -0.180 0.000 2.209 193 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 193 K C 1.840 178.256 176.600 -0.308 0.000 1.048 193 K CA 0.988 56.934 56.287 -0.569 0.000 0.940 193 K CB 0.112 32.224 32.500 -0.648 0.000 0.729 193 K HN 0.112 nan 8.250 nan 0.000 0.451 194 L N 0.969 122.091 121.223 -0.170 0.000 2.395 194 L HA -0.020 4.318 4.340 -0.002 0.000 0.218 194 L C 0.407 177.228 176.870 -0.081 0.000 1.130 194 L CA 1.096 55.868 54.840 -0.112 0.000 0.826 194 L CB -0.503 41.509 42.059 -0.079 0.000 0.941 194 L HN 0.095 nan 8.230 nan 0.000 0.451 195 D N 0.737 121.094 120.400 -0.073 0.000 2.380 195 D HA 0.153 4.792 4.640 -0.002 0.000 0.230 195 D C -1.770 174.506 176.300 -0.040 0.000 1.154 195 D CA -2.151 51.826 54.000 -0.040 0.000 0.859 195 D CB 1.469 42.258 40.800 -0.017 0.000 1.045 195 D HN 0.013 nan 8.370 nan 0.000 0.495 196 P HA 0.034 nan 4.420 nan 0.000 0.249 196 P C 0.055 177.347 177.300 -0.013 0.000 1.229 196 P CA -0.066 63.016 63.100 -0.030 0.000 0.788 196 P CB -0.056 31.626 31.700 -0.029 0.000 1.072 197 S N -0.876 114.819 115.700 -0.008 0.000 2.614 197 S HA 0.240 4.709 4.470 -0.002 0.000 0.265 197 S C 1.568 176.171 174.600 0.005 0.000 1.303 197 S CA -0.572 57.627 58.200 -0.002 0.000 1.000 197 S CB 0.458 63.657 63.200 -0.002 0.000 0.935 197 S HN -0.142 nan 8.310 nan 0.000 0.551 198 M N 0.539 120.142 119.600 0.005 0.000 2.073 198 M HA -0.230 4.248 4.480 -0.002 0.000 0.258 198 M C 2.636 178.943 176.300 0.011 0.000 1.070 198 M CA 1.988 57.292 55.300 0.008 0.000 1.103 198 M CB -0.723 31.878 32.600 0.002 0.000 1.321 198 M HN 0.824 nan 8.290 nan 0.000 0.405 199 Q N -0.282 119.521 119.800 0.006 0.000 2.050 199 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 199 Q C 2.152 178.166 176.000 0.023 0.000 0.980 199 Q CA 1.665 57.471 55.803 0.006 0.000 0.840 199 Q CB -0.314 28.422 28.738 -0.004 0.000 0.898 199 Q HN 0.666 nan 8.270 nan 0.000 0.424 200 G N 0.305 109.120 108.800 0.026 0.000 2.422 200 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.218 200 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.218 200 G C 1.241 176.189 174.900 0.081 0.000 1.146 200 G CA 0.504 45.629 45.100 0.042 0.000 0.769 200 G HN 0.178 nan 8.290 nan 0.000 0.547 201 L N 0.179 121.443 121.223 0.068 0.000 1.989 201 L HA 0.033 4.371 4.340 -0.002 0.000 0.211 201 L C 2.865 179.810 176.870 0.125 0.000 1.071 201 L CA 1.702 56.607 54.840 0.109 0.000 0.749 201 L CB -0.653 41.445 42.059 0.065 0.000 0.890 201 L HN 0.247 nan 8.230 nan 0.000 0.431 202 M N -1.738 117.898 119.600 0.060 0.000 2.175 202 M HA -0.165 4.313 4.480 -0.002 0.000 0.264 202 M C 2.163 178.467 176.300 0.008 0.000 1.063 202 M CA 1.664 56.975 55.300 0.019 0.000 1.119 202 M CB -0.056 32.539 32.600 -0.009 0.000 1.377 202 M HN 0.275 nan 8.290 nan 0.000 0.415 203 A N -0.290 122.555 122.820 0.042 0.000 1.858 203 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 203 A C 1.968 179.607 177.584 0.092 0.000 1.190 203 A CA 1.764 53.834 52.037 0.056 0.000 0.617 203 A CB -1.480 17.571 19.000 0.085 0.000 0.827 203 A HN 0.712 nan 8.150 nan 0.000 0.443 204 Y N 0.624 120.935 120.300 0.018 0.000 2.102 204 Y HA -0.338 4.210 4.550 -0.003 0.000 0.280 204 Y C 2.349 178.266 175.900 0.028 0.000 1.178 204 Y CA 2.496 60.611 58.100 0.026 0.000 1.146 204 Y CB -0.167 38.302 38.460 0.016 0.000 0.968 204 Y HN 0.287 nan 8.280 nan 0.000 0.504 205 K N -0.208 120.106 120.400 -0.142 0.000 2.001 205 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 205 K C 2.083 178.592 176.600 -0.151 0.000 1.048 205 K CA 2.103 58.261 56.287 -0.214 0.000 0.932 205 K CB -0.212 32.246 32.500 -0.069 0.000 0.715 205 K HN 0.385 nan 8.250 nan 0.000 0.437 206 M N -0.059 119.473 119.600 -0.113 0.000 2.213 206 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 206 M C 2.501 178.840 176.300 0.065 0.000 1.062 206 M CA 0.984 56.213 55.300 -0.118 0.000 1.105 206 M CB -0.457 31.886 32.600 -0.429 0.000 1.385 206 M HN 0.304 nan 8.290 nan 0.000 0.417 207 C N 0.027 119.338 119.300 0.018 0.000 2.467 207 C HA -0.026 4.433 4.460 -0.002 0.000 0.279 207 C C 2.960 177.960 174.990 0.017 0.000 1.347 207 C CA 1.119 60.185 59.018 0.080 0.000 1.748 207 C CB -0.704 27.090 27.740 0.091 0.000 1.977 207 C HN 0.515 nan 8.230 nan 0.000 0.501 208 S N 0.191 115.818 115.700 -0.121 0.000 2.395 208 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 208 S C 1.792 176.365 174.600 -0.045 0.000 1.027 208 S CA 1.360 59.480 58.200 -0.134 0.000 0.965 208 S CB -0.452 62.556 63.200 -0.322 0.000 0.812 208 S HN 0.741 nan 8.310 nan 0.000 0.482 209 M N 1.018 120.611 119.600 -0.011 0.000 2.149 209 M HA -0.117 4.361 4.480 -0.002 0.000 0.261 209 M C 1.984 178.322 176.300 0.063 0.000 1.064 209 M CA 1.452 56.779 55.300 0.045 0.000 1.102 209 M CB -0.279 32.386 32.600 0.108 0.000 1.369 209 M HN 0.302 nan 8.290 nan 0.000 0.408 210 M N -0.481 119.181 119.600 0.102 0.000 2.108 210 M HA -0.207 4.271 4.480 -0.002 0.000 0.261 210 M C 1.939 178.243 176.300 0.008 0.000 1.066 210 M CA 2.176 57.501 55.300 0.042 0.000 1.107 210 M CB -0.659 31.992 32.600 0.085 0.000 1.356 210 M HN 0.352 nan 8.290 nan 0.000 0.406 211 T N 0.898 115.462 114.554 0.016 0.000 2.607 211 T HA -0.217 4.132 4.350 -0.002 0.000 0.267 211 T C 1.396 176.094 174.700 -0.003 0.000 1.049 211 T CA 2.069 64.174 62.100 0.008 0.000 1.162 211 T CB -0.579 68.296 68.868 0.011 0.000 0.863 211 T HN 0.610 nan 8.240 nan 0.000 0.424 212 E N 0.727 120.924 120.200 -0.005 0.000 2.274 212 E HA 0.003 4.351 4.350 -0.002 0.000 0.194 212 E C 1.997 178.587 176.600 -0.017 0.000 0.996 212 E CA 0.541 56.936 56.400 -0.008 0.000 0.840 212 E CB -0.294 29.402 29.700 -0.007 0.000 0.772 212 E HN 0.286 nan 8.360 nan 0.000 0.491 213 V N 0.498 120.398 119.914 -0.023 0.000 2.788 213 V HA 0.059 4.178 4.120 -0.002 0.000 0.251 213 V C 0.347 176.409 176.094 -0.054 0.000 1.068 213 V CA 0.667 62.941 62.300 -0.043 0.000 1.090 213 V CB 0.122 31.907 31.823 -0.064 0.000 0.710 213 V HN 0.198 nan 8.190 nan 0.000 0.467 214 L N -0.282 120.913 121.223 -0.048 0.000 2.549 214 L HA 0.526 4.865 4.340 -0.002 0.000 0.259 214 L C -2.889 173.963 176.870 -0.031 0.000 0.934 214 L CA -1.585 53.228 54.840 -0.045 0.000 0.865 214 L CB 2.026 44.048 42.059 -0.063 0.000 1.352 214 L HN -0.134 nan 8.230 nan 0.000 0.410 215 P HA 0.133 nan 4.420 nan 0.000 0.252 215 P C -2.302 174.987 177.300 -0.018 0.000 1.183 215 P CA -0.501 62.590 63.100 -0.015 0.000 0.973 215 P CB -0.555 31.137 31.700 -0.013 0.000 0.990 216 P HA -0.137 nan 4.420 nan 0.000 0.255 216 P C 0.232 177.514 177.300 -0.031 0.000 1.141 216 P CA 0.545 63.630 63.100 -0.025 0.000 0.767 216 P CB 0.123 31.817 31.700 -0.011 0.000 0.726 217 V N 4.192 124.078 119.914 -0.047 0.000 3.566 217 V HA 0.021 4.139 4.120 -0.002 0.000 0.301 217 V C 1.362 177.426 176.094 -0.050 0.000 1.105 217 V CA -0.064 62.208 62.300 -0.047 0.000 1.142 217 V CB 0.108 31.894 31.823 -0.062 0.000 1.107 217 V HN 0.475 nan 8.190 nan 0.000 0.481 218 R N 0.089 120.566 120.500 -0.039 0.000 2.410 218 R HA 0.510 4.849 4.340 -0.002 0.000 0.288 218 R C -0.918 175.332 176.300 -0.083 0.000 1.051 218 R CA -0.311 55.767 56.100 -0.036 0.000 1.021 218 R CB 1.387 31.686 30.300 -0.001 0.000 1.032 218 R HN 0.567 nan 8.270 nan 0.000 0.481 219 V N 4.646 124.488 119.914 -0.120 0.000 2.973 219 V HA 0.457 4.576 4.120 -0.002 0.000 0.314 219 V C 0.300 176.230 176.094 -0.272 0.000 1.066 219 V CA -0.751 61.409 62.300 -0.232 0.000 1.021 219 V CB 1.725 33.324 31.823 -0.374 0.000 1.076 219 V HN 0.590 nan 8.190 nan 0.000 0.462 220 L N 1.729 122.745 121.223 -0.346 0.000 2.381 220 L HA 0.544 4.882 4.340 -0.002 0.000 0.268 220 L C -1.660 174.921 176.870 -0.482 0.000 0.997 220 L CA -0.618 54.045 54.840 -0.295 0.000 0.818 220 L CB 2.185 44.178 42.059 -0.110 0.000 1.310 220 L HN 0.596 nan 8.230 nan 0.000 0.416 221 Y N 3.491 123.851 120.300 0.099 0.000 2.555 221 Y HA 0.524 5.072 4.550 -0.004 0.000 0.326 221 Y C -0.317 175.614 175.900 0.050 0.000 0.984 221 Y CA -0.510 57.638 58.100 0.080 0.000 1.298 221 Y CB 0.835 39.348 38.460 0.088 0.000 1.094 221 Y HN 0.262 nan 8.280 nan 0.000 0.500 222 L N 1.696 122.990 121.223 0.120 0.000 2.334 222 L HA 0.713 5.052 4.340 -0.002 0.000 0.270 222 L C 0.143 177.047 176.870 0.056 0.000 1.018 222 L CA -0.941 53.959 54.840 0.099 0.000 0.811 222 L CB 2.003 44.121 42.059 0.099 0.000 1.271 222 L HN 0.429 nan 8.230 nan 0.000 0.443 223 S N 0.130 115.833 115.700 0.005 0.000 2.733 223 S HA 0.497 4.965 4.470 -0.002 0.000 0.307 223 S C 0.646 175.221 174.600 -0.043 0.000 1.127 223 S CA -0.240 57.938 58.200 -0.036 0.000 1.097 223 S CB 1.508 64.659 63.200 -0.081 0.000 1.003 223 S HN 0.709 nan 8.310 nan 0.000 0.477 224 A N 5.007 127.853 122.820 0.043 0.000 2.131 224 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 224 A C 2.159 179.771 177.584 0.046 0.000 1.158 224 A CA 1.235 53.334 52.037 0.104 0.000 0.665 224 A CB -0.265 18.757 19.000 0.037 0.000 0.795 224 A HN 0.662 nan 8.150 nan 0.000 0.460 225 K N -0.542 119.844 120.400 -0.024 0.000 2.063 225 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 225 K C 1.967 178.515 176.600 -0.087 0.000 1.039 225 K CA 1.865 58.131 56.287 -0.034 0.000 0.957 225 K CB -0.443 32.041 32.500 -0.027 0.000 0.764 225 K HN 0.536 nan 8.250 nan 0.000 0.447 226 T N -1.692 112.778 114.554 -0.140 0.000 3.081 226 T HA 0.218 4.566 4.350 -0.002 0.000 0.250 226 T C 0.576 175.071 174.700 -0.342 0.000 1.100 226 T CA -0.041 61.954 62.100 -0.175 0.000 1.038 226 T CB 0.188 68.981 68.868 -0.125 0.000 0.962 226 T HN 0.355 nan 8.240 nan 0.000 0.516 227 R N 0.064 120.171 120.500 -0.655 0.000 3.728 227 R HA -0.127 4.212 4.340 -0.002 0.000 0.478 227 R C 0.020 175.753 176.300 -0.944 0.000 0.932 227 R CA 0.909 56.145 56.100 -1.440 0.000 1.317 227 R CB -2.056 27.682 30.300 -0.935 0.000 1.987 227 R HN 0.654 nan 8.270 nan 0.000 0.509 228 E N 0.771 120.708 120.200 -0.437 0.000 2.608 228 E HA 0.036 4.385 4.350 -0.002 0.000 0.259 228 E C 1.327 177.876 176.600 -0.086 0.000 0.951 228 E CA 1.563 57.851 56.400 -0.188 0.000 0.945 228 E CB 0.154 29.800 29.700 -0.089 0.000 0.916 228 E HN 0.404 nan 8.360 nan 0.000 0.477 229 G N 4.140 112.958 108.800 0.030 0.000 2.205 229 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.261 229 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.261 229 G C 0.548 175.586 174.900 0.229 0.000 0.980 229 G CA 0.282 45.463 45.100 0.134 0.000 0.632 229 G HN 0.553 nan 8.290 nan 0.000 0.533 230 F N 1.475 121.363 119.950 -0.103 0.000 2.126 230 F HA 0.039 4.564 4.527 -0.003 0.000 0.299 230 F C 2.585 178.382 175.800 -0.004 0.000 1.096 230 F CA 1.916 59.819 58.000 -0.162 0.000 1.255 230 F CB -0.792 37.816 39.000 -0.654 0.000 0.997 230 F HN 0.354 nan 8.300 nan 0.000 0.479 231 E N 0.304 120.635 120.200 0.217 0.000 2.031 231 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 231 E C 1.857 178.587 176.600 0.218 0.000 0.994 231 E CA 1.563 58.120 56.400 0.263 0.000 0.800 231 E CB -0.619 29.209 29.700 0.214 0.000 0.752 231 E HN 0.249 nan 8.360 nan 0.000 0.447 232 D N 0.260 120.761 120.400 0.169 0.000 2.116 232 D HA -0.167 4.471 4.640 -0.002 0.000 0.193 232 D C 1.917 178.291 176.300 0.124 0.000 0.998 232 D CA 0.781 54.864 54.000 0.139 0.000 0.836 232 D CB -0.414 40.460 40.800 0.124 0.000 0.951 232 D HN 0.083 nan 8.370 nan 0.000 0.449 233 L N 1.110 122.392 121.223 0.099 0.000 2.046 233 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 233 L C 1.990 178.942 176.870 0.138 0.000 1.077 233 L CA 1.804 56.647 54.840 0.005 0.000 0.747 233 L CB -0.611 41.283 42.059 -0.275 0.000 0.896 233 L HN 0.015 nan 8.230 nan 0.000 0.432 234 E N -1.356 119.019 120.200 0.292 0.000 2.106 234 E HA -0.193 4.155 4.350 -0.002 0.000 0.192 234 E C 1.825 178.607 176.600 0.303 0.000 0.984 234 E CA 1.589 58.222 56.400 0.390 0.000 0.806 234 E CB 0.011 29.969 29.700 0.430 0.000 0.750 234 E HN 0.582 nan 8.360 nan 0.000 0.458 235 T N 1.523 116.224 114.554 0.246 0.000 2.701 235 T HA -0.098 4.251 4.350 -0.002 0.000 0.263 235 T C 1.905 176.740 174.700 0.226 0.000 1.040 235 T CA 0.921 63.160 62.100 0.232 0.000 1.147 235 T CB -0.194 68.783 68.868 0.181 0.000 0.865 235 T HN 0.157 nan 8.240 nan 0.000 0.426 236 L N 0.783 122.103 121.223 0.162 0.000 2.079 236 L HA -0.156 4.182 4.340 -0.002 0.000 0.210 236 L C 2.992 179.950 176.870 0.146 0.000 1.081 236 L CA 1.254 56.167 54.840 0.121 0.000 0.752 236 L CB -0.686 41.407 42.059 0.058 0.000 0.896 236 L HN 0.273 nan 8.230 nan 0.000 0.433 237 A N -0.869 122.061 122.820 0.182 0.000 1.930 237 A HA -0.271 4.047 4.320 -0.002 0.000 0.217 237 A C 2.148 179.873 177.584 0.235 0.000 1.175 237 A CA 1.376 53.537 52.037 0.206 0.000 0.627 237 A CB -0.744 18.429 19.000 0.289 0.000 0.815 237 A HN 0.455 nan 8.150 nan 0.000 0.443 238 Y N 0.723 121.100 120.300 0.128 0.000 2.220 238 Y HA -0.117 4.431 4.550 -0.003 0.000 0.291 238 Y C 2.204 178.196 175.900 0.153 0.000 1.129 238 Y CA 1.946 60.111 58.100 0.109 0.000 1.161 238 Y CB -0.291 38.221 38.460 0.087 0.000 0.997 238 Y HN 0.476 nan 8.280 nan 0.000 0.522 239 E N -1.087 119.165 120.200 0.087 0.000 2.038 239 E HA -0.320 4.028 4.350 -0.002 0.000 0.195 239 E C 2.044 178.621 176.600 -0.039 0.000 1.000 239 E CA 1.584 57.979 56.400 -0.007 0.000 0.803 239 E CB -0.416 29.328 29.700 0.073 0.000 0.750 239 E HN 0.611 nan 8.360 nan 0.000 0.448 240 H N -0.424 118.617 119.070 -0.048 0.000 2.353 240 H HA -0.231 4.324 4.556 -0.001 0.000 0.298 240 H C 1.883 177.137 175.328 -0.124 0.000 1.103 240 H CA 2.071 58.075 56.048 -0.074 0.000 1.293 240 H CB -0.318 29.425 29.762 -0.031 0.000 1.372 240 H HN 0.290 nan 8.280 nan 0.000 0.501 241 Y N 0.032 120.173 120.300 -0.265 0.000 2.114 241 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 241 Y C 2.646 178.280 175.900 -0.443 0.000 1.143 241 Y CA 1.929 59.808 58.100 -0.368 0.000 1.135 241 Y CB -0.678 37.602 38.460 -0.300 0.000 0.980 241 Y HN 0.384 nan 8.280 nan 0.000 0.499 242 C N -0.466 118.572 119.300 -0.437 0.000 2.432 242 C HA -0.173 4.286 4.460 -0.002 0.000 0.277 242 C C 2.600 177.356 174.990 -0.390 0.000 1.249 242 C CA 1.625 60.382 59.018 -0.435 0.000 1.725 242 C CB -1.463 26.058 27.740 -0.366 0.000 2.028 242 C HN 0.622 nan 8.230 nan 0.000 0.477 243 T N 0.006 114.352 114.554 -0.346 0.000 2.759 243 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 243 T C 1.594 176.028 174.700 -0.443 0.000 1.042 243 T CA 1.878 63.789 62.100 -0.315 0.000 1.140 243 T CB -0.458 68.268 68.868 -0.238 0.000 0.864 243 T HN 0.634 nan 8.240 nan 0.000 0.455 244 C N 1.244 120.143 119.300 -0.668 0.000 2.539 244 C HA 0.279 4.738 4.460 -0.002 0.000 0.268 244 C C 2.803 177.346 174.990 -0.745 0.000 1.395 244 C CA -0.508 57.938 59.018 -0.953 0.000 1.757 244 C CB -1.553 25.337 27.740 -1.417 0.000 1.851 244 C HN 0.709 nan 8.230 nan 0.000 0.545 245 G N 0.700 109.139 108.800 -0.602 0.000 2.679 245 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.214 245 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.214 245 G C 1.357 176.070 174.900 -0.312 0.000 1.315 245 G CA 1.137 45.949 45.100 -0.480 0.000 0.836 245 G HN 0.469 nan 8.290 nan 0.000 0.580 246 D N -0.670 119.579 120.400 -0.251 0.000 2.205 246 D HA -0.120 4.519 4.640 -0.002 0.000 0.190 246 D C 0.918 177.127 176.300 -0.151 0.000 1.002 246 D CA 1.154 55.053 54.000 -0.169 0.000 0.848 246 D CB -0.022 40.694 40.800 -0.139 0.000 0.975 246 D HN 0.083 nan 8.370 nan 0.000 0.449 488 R N 0.415 120.963 120.500 0.080 0.000 2.103 488 R HA -0.044 4.295 4.340 -0.002 0.000 0.242 488 R C 1.867 178.221 176.300 0.089 0.000 1.142 488 R CA 2.792 58.953 56.100 0.102 0.000 0.960 488 R CB -0.551 29.795 30.300 0.076 0.000 0.858 488 R HN 0.920 nan 8.270 nan 0.000 0.439 489 G N -0.684 108.143 108.800 0.045 0.000 2.744 489 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.211 489 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.211 489 G C 0.097 175.005 174.900 0.014 0.000 1.143 489 G CA -0.100 45.024 45.100 0.040 0.000 0.788 489 G HN 0.186 nan 8.290 nan 0.000 0.534 490 S N 0.115 115.760 115.700 -0.091 0.000 2.573 490 S HA 0.110 4.579 4.470 -0.002 0.000 0.277 490 S C -0.148 174.407 174.600 -0.076 0.000 1.346 490 S CA -0.101 57.952 58.200 -0.244 0.000 1.034 490 S CB 0.361 63.163 63.200 -0.664 0.000 0.879 490 S HN 0.459 nan 8.310 nan 0.000 0.528 491 H N 1.668 120.606 119.070 -0.219 0.000 2.702 491 H HA 0.168 4.722 4.556 -0.002 0.000 0.252 491 H C -0.243 175.054 175.328 -0.051 0.000 1.493 491 H CA -0.460 55.535 56.048 -0.088 0.000 1.273 491 H CB 0.017 29.767 29.762 -0.020 0.000 1.537 491 H HN 0.635 nan 8.280 nan 0.000 0.547 492 H N 0.904 120.063 119.070 0.148 0.000 2.948 492 H HA -0.074 4.481 4.556 -0.002 0.000 0.351 492 H C 0.225 175.661 175.328 0.180 0.000 1.079 492 H CA 0.452 56.577 56.048 0.129 0.000 1.407 492 H CB 0.497 30.312 29.762 0.089 0.000 1.373 492 H HN 0.569 nan 8.280 nan 0.000 0.605 493 H N 1.387 120.579 119.070 0.203 0.000 2.488 493 H HA 0.193 4.748 4.556 -0.002 0.000 0.322 493 H C -1.026 174.402 175.328 0.167 0.000 1.078 493 H CA -0.787 55.343 56.048 0.136 0.000 1.260 493 H CB 0.222 30.024 29.762 0.067 0.000 1.425 493 H HN 0.650 nan 8.280 nan 0.000 0.471 494 H N 3.829 122.692 119.070 -0.345 0.000 2.488 494 H HA 0.211 4.766 4.556 -0.002 0.000 0.322 494 H C -0.553 174.492 175.328 -0.472 0.000 1.078 494 H CA -0.534 55.350 56.048 -0.273 0.000 1.260 494 H CB 0.257 29.941 29.762 -0.129 0.000 1.425 494 H HN 0.658 nan 8.280 nan 0.000 0.471 495 H N 4.954 123.535 119.070 -0.816 0.000 3.017 495 H HA -0.036 4.518 4.556 -0.002 0.000 0.276 495 H C 1.292 176.371 175.328 -0.415 0.000 1.062 495 H CA 0.560 56.317 56.048 -0.485 0.000 1.486 495 H CB 0.363 29.961 29.762 -0.273 0.000 1.507 495 H HN 0.833 nan 8.280 nan 0.000 0.508 496 H N 3.393 122.383 119.070 -0.134 0.000 2.357 496 H HA -0.120 4.435 4.556 -0.002 0.000 0.296 496 H C 0.612 175.976 175.328 0.060 0.000 1.108 496 H CA 1.510 57.572 56.048 0.023 0.000 1.273 496 H CB 0.190 29.970 29.762 0.029 0.000 1.367 496 H HN 0.732 nan 8.280 nan 0.000 0.498 497 G N 0.719 109.686 108.800 0.278 0.000 3.064 497 G HA2 0.389 4.348 3.960 -0.002 0.000 0.286 497 G HA3 0.389 4.348 3.960 -0.002 0.000 0.286 497 G C -0.339 174.598 174.900 0.062 0.000 0.834 497 G CA -0.145 45.059 45.100 0.173 0.000 1.856 497 G HN 0.437 nan 8.290 nan 0.000 0.559 498 M N 1.994 121.613 119.600 0.031 0.000 2.396 498 M HA 0.560 5.039 4.480 -0.002 0.000 0.222 498 M C -0.604 175.800 176.300 0.173 0.000 0.972 498 M CA -0.457 54.855 55.300 0.020 0.000 0.887 498 M CB 0.852 33.383 32.600 -0.114 0.000 2.378 498 M HN 0.368 nan 8.290 nan 0.000 0.446 499 A N 3.175 126.109 122.820 0.190 0.000 2.462 499 A HA 0.652 4.971 4.320 -0.002 0.000 0.243 499 A C 0.234 178.027 177.584 0.349 0.000 1.076 499 A CA 0.290 52.459 52.037 0.220 0.000 0.773 499 A CB 0.049 19.111 19.000 0.103 0.000 1.010 499 A HN 1.004 nan 8.150 nan 0.000 0.493 500 S N 0.000 115.796 115.700 0.160 0.000 2.498 500 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 500 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 500 S CB 0.000 63.055 63.200 -0.242 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517