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 1pfk_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE IENMKRPFKG DWLDCAKKLY 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.286 176.300 -0.023 0.000 1.140 0 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 0 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 1 I N 1.442 122.000 120.570 -0.020 0.000 7.690 1 I HA -0.234 3.930 4.170 -0.010 0.000 0.126 1 I C -0.140 175.977 176.117 -0.001 0.000 1.844 1 I CA 0.310 61.606 61.300 -0.008 0.000 2.037 1 I CB -0.496 37.501 38.000 -0.006 0.000 3.696 1 I HN 0.710 nan 8.210 nan 0.000 0.169 2 K N 3.672 124.076 120.400 0.006 0.000 2.403 2 K HA 0.259 4.573 4.320 -0.010 0.000 0.199 2 K C 0.509 177.119 176.600 0.017 0.000 1.199 2 K CA 0.107 56.400 56.287 0.009 0.000 0.924 2 K CB 0.863 33.368 32.500 0.009 0.000 1.137 2 K HN 0.475 nan 8.250 nan 0.000 0.510 3 K N 1.811 122.225 120.400 0.024 0.000 2.422 3 K HA 0.391 4.705 4.320 -0.010 0.000 0.251 3 K C -1.479 175.145 176.600 0.040 0.000 0.933 3 K CA -0.652 55.653 56.287 0.030 0.000 0.798 3 K CB 1.687 34.207 32.500 0.034 0.000 1.238 3 K HN 0.098 nan 8.250 nan 0.000 0.428 4 I N -0.753 119.838 120.570 0.035 0.000 2.934 4 I HA 0.719 4.883 4.170 -0.010 0.000 0.306 4 I C -0.273 175.859 176.117 0.025 0.000 1.110 4 I CA -0.997 60.327 61.300 0.038 0.000 1.019 4 I CB 2.324 40.340 38.000 0.028 0.000 1.227 4 I HN 0.585 nan 8.210 nan 0.000 0.434 5 G N 2.307 111.122 108.800 0.025 0.000 2.432 5 G HA2 0.641 4.595 3.960 -0.010 0.000 0.331 5 G HA3 0.641 4.595 3.960 -0.010 0.000 0.331 5 G C -1.604 173.280 174.900 -0.028 0.000 1.170 5 G CA -0.822 44.274 45.100 -0.006 0.000 0.943 5 G HN 0.640 nan 8.290 nan 0.000 0.483 6 V N 2.342 122.215 119.914 -0.068 0.000 2.760 6 V HA 0.804 4.918 4.120 -0.010 0.000 0.309 6 V C -1.073 174.926 176.094 -0.159 0.000 1.077 6 V CA -0.605 61.640 62.300 -0.091 0.000 0.910 6 V CB 1.665 33.447 31.823 -0.069 0.000 1.008 6 V HN 1.092 nan 8.190 nan 0.000 0.424 7 L N 3.621 124.741 121.223 -0.172 0.000 2.469 7 L HA 1.007 5.340 4.340 -0.010 0.000 0.256 7 L C -0.531 176.213 176.870 -0.210 0.000 1.006 7 L CA -0.347 54.354 54.840 -0.233 0.000 0.832 7 L CB 2.307 44.192 42.059 -0.289 0.000 1.421 7 L HN 0.677 nan 8.230 nan 0.000 0.410 8 T N -1.357 113.068 114.554 -0.214 0.000 2.809 8 T HA 0.747 5.091 4.350 -0.010 0.000 0.284 8 T C -0.380 174.223 174.700 -0.163 0.000 0.992 8 T CA -0.419 61.589 62.100 -0.154 0.000 0.957 8 T CB 1.203 70.001 68.868 -0.116 0.000 0.942 8 T HN 0.893 nan 8.240 nan 0.000 0.439 9 S N 2.328 117.939 115.700 -0.149 0.000 2.513 9 S HA 0.872 5.336 4.470 -0.010 0.000 0.299 9 S C 0.532 175.114 174.600 -0.030 0.000 1.087 9 S CA 0.695 58.826 58.200 -0.115 0.000 1.012 9 S CB 0.662 63.735 63.200 -0.211 0.000 1.044 9 S HN 2.082 nan 8.310 nan 0.000 0.485 10 G N 2.203 111.008 108.800 0.009 0.000 2.627 10 G HA2 0.117 4.071 3.960 -0.010 0.000 0.214 10 G HA3 0.117 4.071 3.960 -0.010 0.000 0.214 10 G C 0.205 175.120 174.900 0.025 0.000 1.331 10 G CA -0.373 44.742 45.100 0.025 0.000 0.891 10 G HN 1.442 nan 8.290 nan 0.000 0.539 11 G N 0.596 109.416 108.800 0.034 0.000 2.365 11 G HA2 0.506 4.460 3.960 -0.010 0.000 0.249 11 G HA3 0.506 4.460 3.960 -0.010 0.000 0.249 11 G C 0.440 175.364 174.900 0.040 0.000 1.288 11 G CA 0.964 46.092 45.100 0.045 0.000 0.887 11 G HN 1.159 nan 8.290 nan 0.000 0.524 12 D N 0.732 121.159 120.400 0.045 0.000 2.368 12 D HA 0.452 5.086 4.640 -0.010 0.000 0.240 12 D C -0.059 176.273 176.300 0.053 0.000 1.169 12 D CA 0.161 54.187 54.000 0.043 0.000 0.906 12 D CB 1.585 42.410 40.800 0.041 0.000 1.187 12 D HN 0.620 nan 8.370 nan 0.000 0.435 13 A N 1.710 124.564 122.820 0.055 0.000 2.540 13 A HA 0.540 4.854 4.320 -0.010 0.000 0.297 13 A C -2.922 174.704 177.584 0.070 0.000 1.056 13 A CA -1.435 50.642 52.037 0.065 0.000 0.700 13 A CB 1.625 20.672 19.000 0.078 0.000 1.280 13 A HN 0.431 nan 8.150 nan 0.000 0.398 14 P HA 0.352 nan 4.420 nan 0.000 0.263 14 P C 1.025 178.378 177.300 0.087 0.000 1.195 14 P CA 1.919 65.061 63.100 0.069 0.000 0.762 14 P CB 0.675 32.409 31.700 0.057 0.000 0.799 15 G N 2.687 111.536 108.800 0.082 0.000 2.192 15 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.193 15 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.193 15 G C 0.948 175.900 174.900 0.087 0.000 0.999 15 G CA 0.129 45.282 45.100 0.089 0.000 0.659 15 G HN 0.425 nan 8.290 nan 0.000 0.503 16 M N 0.334 119.983 119.600 0.082 0.000 2.175 16 M HA -0.004 4.470 4.480 -0.010 0.000 0.264 16 M C 2.397 178.750 176.300 0.088 0.000 1.063 16 M CA 1.560 56.904 55.300 0.072 0.000 1.119 16 M CB -0.323 32.308 32.600 0.051 0.000 1.377 16 M HN 0.255 nan 8.290 nan 0.000 0.415 17 N N 0.793 119.561 118.700 0.112 0.000 2.142 17 N HA -0.079 4.655 4.740 -0.010 0.000 0.186 17 N C 1.691 177.270 175.510 0.116 0.000 1.023 17 N CA 1.641 54.788 53.050 0.162 0.000 0.852 17 N CB -0.415 38.165 38.487 0.155 0.000 0.998 17 N HN 0.314 nan 8.380 nan 0.000 0.424 18 A N 1.024 123.893 122.820 0.081 0.000 1.933 18 A HA 0.015 4.329 4.320 -0.010 0.000 0.218 18 A C 2.376 179.998 177.584 0.064 0.000 1.175 18 A CA 1.896 53.969 52.037 0.060 0.000 0.628 18 A CB -0.775 18.255 19.000 0.049 0.000 0.814 18 A HN 0.318 nan 8.150 nan 0.000 0.444 19 A N 0.114 122.978 122.820 0.073 0.000 1.858 19 A HA -0.099 4.215 4.320 -0.010 0.000 0.216 19 A C 2.119 179.744 177.584 0.069 0.000 1.190 19 A CA 1.558 53.637 52.037 0.070 0.000 0.617 19 A CB -0.676 18.368 19.000 0.074 0.000 0.827 19 A HN 0.489 nan 8.150 nan 0.000 0.443 20 I N -0.782 119.837 120.570 0.083 0.000 2.163 20 I HA -0.305 3.859 4.170 -0.010 0.000 0.243 20 I C 2.718 178.897 176.117 0.104 0.000 1.085 20 I CA 1.943 63.301 61.300 0.096 0.000 1.347 20 I CB -0.340 37.758 38.000 0.163 0.000 1.044 20 I HN 0.419 nan 8.210 nan 0.000 0.408 21 R N 1.244 121.804 120.500 0.101 0.000 2.091 21 R HA -0.156 4.178 4.340 -0.010 0.000 0.238 21 R C 2.355 178.683 176.300 0.046 0.000 1.136 21 R CA 1.817 57.953 56.100 0.059 0.000 0.959 21 R CB -0.712 29.608 30.300 0.033 0.000 0.856 21 R HN 0.400 nan 8.270 nan 0.000 0.437 22 G N 0.163 108.992 108.800 0.048 0.000 2.469 22 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.219 22 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.219 22 G C 1.377 176.303 174.900 0.043 0.000 1.150 22 G CA 1.147 46.273 45.100 0.043 0.000 0.763 22 G HN 0.251 nan 8.290 nan 0.000 0.561 23 V N 0.393 120.334 119.914 0.046 0.000 2.255 23 V HA -0.151 3.962 4.120 -0.010 0.000 0.243 23 V C 3.003 179.118 176.094 0.034 0.000 1.038 23 V CA 1.453 63.776 62.300 0.037 0.000 1.008 23 V CB -0.653 31.189 31.823 0.031 0.000 0.645 23 V HN 0.243 nan 8.190 nan 0.000 0.449 24 V N 0.315 120.254 119.914 0.041 0.000 2.231 24 V HA -0.290 3.824 4.120 -0.010 0.000 0.248 24 V C 2.735 178.848 176.094 0.032 0.000 1.054 24 V CA 2.169 64.492 62.300 0.039 0.000 1.015 24 V CB -0.883 30.971 31.823 0.052 0.000 0.638 24 V HN 0.450 nan 8.190 nan 0.000 0.444 25 R N -0.032 120.487 120.500 0.031 0.000 2.081 25 R HA -0.102 4.232 4.340 -0.010 0.000 0.235 25 R C 2.553 178.868 176.300 0.026 0.000 1.131 25 R CA 1.663 57.779 56.100 0.027 0.000 0.960 25 R CB -1.006 29.308 30.300 0.024 0.000 0.856 25 R HN 0.517 nan 8.270 nan 0.000 0.436 26 S N 1.017 116.734 115.700 0.028 0.000 2.356 26 S HA -0.130 4.334 4.470 -0.010 0.000 0.223 26 S C 2.105 176.719 174.600 0.024 0.000 1.032 26 S CA 1.325 59.541 58.200 0.027 0.000 1.005 26 S CB -0.261 62.958 63.200 0.032 0.000 0.867 26 S HN 0.494 nan 8.310 nan 0.000 0.449 27 A N 1.829 124.663 122.820 0.023 0.000 1.851 27 A HA -0.103 4.211 4.320 -0.010 0.000 0.216 27 A C 2.138 179.734 177.584 0.020 0.000 1.195 27 A CA 1.490 53.539 52.037 0.020 0.000 0.622 27 A CB -1.035 17.977 19.000 0.021 0.000 0.831 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 L N -0.928 120.308 121.223 0.022 0.000 1.971 28 L HA -0.235 4.099 4.340 -0.010 0.000 0.215 28 L C 2.800 179.682 176.870 0.019 0.000 1.072 28 L CA 2.133 56.986 54.840 0.022 0.000 0.758 28 L CB -1.360 40.714 42.059 0.025 0.000 0.889 28 L HN 0.373 nan 8.230 nan 0.000 0.433 29 T N -0.860 113.706 114.554 0.019 0.000 2.778 29 T HA -0.175 4.169 4.350 -0.010 0.000 0.269 29 T C 1.492 176.201 174.700 0.015 0.000 1.050 29 T CA 1.223 63.333 62.100 0.017 0.000 1.137 29 T CB -0.144 68.735 68.868 0.018 0.000 0.860 29 T HN 0.262 nan 8.240 nan 0.000 0.468 30 E N -0.140 120.069 120.200 0.015 0.000 2.465 30 E HA 0.242 4.586 4.350 -0.010 0.000 0.191 30 E C 1.458 178.065 176.600 0.011 0.000 1.053 30 E CA 0.221 56.629 56.400 0.013 0.000 0.869 30 E CB -0.001 29.707 29.700 0.013 0.000 0.977 30 E HN 0.548 nan 8.360 nan 0.000 0.483 31 G N 1.397 110.204 108.800 0.013 0.000 2.153 31 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.252 31 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.252 31 G C 0.281 175.189 174.900 0.012 0.000 0.994 31 G CA 0.391 45.498 45.100 0.012 0.000 0.698 31 G HN 0.232 nan 8.290 nan 0.000 0.521 32 L N -0.480 120.751 121.223 0.014 0.000 2.399 32 L HA 0.641 4.975 4.340 -0.010 0.000 0.265 32 L C 0.780 177.661 176.870 0.018 0.000 1.089 32 L CA -0.799 54.050 54.840 0.015 0.000 0.802 32 L CB 1.074 43.142 42.059 0.014 0.000 1.180 32 L HN 0.155 nan 8.230 nan 0.000 0.454 33 E N 0.130 120.342 120.200 0.019 0.000 2.222 33 E HA 0.588 4.932 4.350 -0.010 0.000 0.272 33 E C -1.461 175.152 176.600 0.021 0.000 0.982 33 E CA -0.659 55.754 56.400 0.021 0.000 0.842 33 E CB 2.426 32.139 29.700 0.022 0.000 1.144 33 E HN 0.197 nan 8.360 nan 0.000 0.397 34 V N 3.450 123.377 119.914 0.020 0.000 2.686 34 V HA 0.346 4.460 4.120 -0.010 0.000 0.306 34 V C -0.570 175.528 176.094 0.007 0.000 1.065 34 V CA -0.884 61.425 62.300 0.015 0.000 0.894 34 V CB 1.666 33.499 31.823 0.018 0.000 1.004 34 V HN 0.636 nan 8.190 nan 0.000 0.424 35 M N 3.260 122.857 119.600 -0.005 0.000 2.336 35 M HA 0.593 5.067 4.480 -0.010 0.000 0.342 35 M C 0.382 176.640 176.300 -0.069 0.000 1.128 35 M CA -0.272 55.012 55.300 -0.027 0.000 1.016 35 M CB 1.663 34.252 32.600 -0.018 0.000 1.665 35 M HN 0.769 nan 8.290 nan 0.000 0.445 36 G N 3.498 112.224 108.800 -0.123 0.000 2.370 36 G HA2 0.691 4.645 3.960 -0.010 0.000 0.317 36 G HA3 0.691 4.645 3.960 -0.010 0.000 0.317 36 G C -0.695 173.999 174.900 -0.343 0.000 1.162 36 G CA -0.487 44.469 45.100 -0.239 0.000 0.922 36 G HN 0.680 nan 8.290 nan 0.000 0.454 37 I N 2.127 122.507 120.570 -0.317 0.000 2.336 37 I HA 0.240 4.404 4.170 -0.010 0.000 0.292 37 I C -0.422 175.501 176.117 -0.323 0.000 0.991 37 I CA -0.830 60.312 61.300 -0.263 0.000 1.227 37 I CB 1.160 39.068 38.000 -0.152 0.000 1.366 37 I HN 0.360 nan 8.210 nan 0.000 0.466 38 Y N 3.909 124.139 120.300 -0.117 0.000 2.326 38 Y HA 0.032 4.576 4.550 -0.011 0.000 0.333 38 Y C 0.848 176.674 175.900 -0.124 0.000 1.240 38 Y CA -0.198 57.828 58.100 -0.125 0.000 1.365 38 Y CB 0.276 38.685 38.460 -0.085 0.000 1.289 38 Y HN 0.602 nan 8.280 nan 0.000 0.548 39 D N 1.305 121.746 120.400 0.069 0.000 2.704 39 D HA -0.203 4.431 4.640 -0.010 0.000 0.232 39 D C 1.041 177.302 176.300 -0.065 0.000 1.183 39 D CA 1.358 55.352 54.000 -0.011 0.000 0.647 39 D CB -1.219 39.573 40.800 -0.014 0.000 1.013 39 D HN 1.015 nan 8.370 nan 0.000 0.415 40 G N 0.102 108.825 108.800 -0.128 0.000 2.632 40 G HA2 -0.442 3.512 3.960 -0.010 0.000 0.322 40 G HA3 -0.442 3.512 3.960 -0.010 0.000 0.322 40 G C 0.842 175.609 174.900 -0.221 0.000 1.326 40 G CA 0.736 45.691 45.100 -0.243 0.000 0.986 40 G HN 0.332 nan 8.290 nan 0.000 0.541 41 Y N -0.070 120.149 120.300 -0.135 0.000 2.256 41 Y HA -0.003 4.541 4.550 -0.010 0.000 0.288 41 Y C 2.890 178.775 175.900 -0.024 0.000 1.155 41 Y CA 1.779 59.761 58.100 -0.196 0.000 1.203 41 Y CB -0.719 37.430 38.460 -0.519 0.000 0.980 41 Y HN 0.468 nan 8.280 nan 0.000 0.530 42 L N 0.120 121.324 121.223 -0.031 0.000 2.017 42 L HA -0.076 4.258 4.340 -0.010 0.000 0.208 42 L C 2.477 179.256 176.870 -0.151 0.000 1.073 42 L CA 2.296 56.844 54.840 -0.487 0.000 0.745 42 L CB -1.257 40.489 42.059 -0.522 0.000 0.894 42 L HN 0.178 nan 8.230 nan 0.000 0.432 43 G N -0.290 108.477 108.800 -0.055 0.000 2.469 43 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.220 43 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.220 43 G C 1.588 176.519 174.900 0.052 0.000 1.136 43 G CA 1.113 46.222 45.100 0.016 0.000 0.759 43 G HN 0.433 nan 8.290 nan 0.000 0.562 44 L N -0.485 120.787 121.223 0.081 0.000 1.976 44 L HA -0.051 4.283 4.340 -0.010 0.000 0.209 44 L C 2.508 179.495 176.870 0.195 0.000 1.071 44 L CA 2.056 56.978 54.840 0.137 0.000 0.746 44 L CB -0.968 41.209 42.059 0.197 0.000 0.890 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 Y N 0.879 121.290 120.300 0.184 0.000 2.114 45 Y HA -0.284 4.260 4.550 -0.010 0.000 0.282 45 Y C 2.306 178.257 175.900 0.085 0.000 1.165 45 Y CA 2.410 60.636 58.100 0.210 0.000 1.148 45 Y CB -0.227 38.425 38.460 0.318 0.000 0.972 45 Y HN 0.429 nan 8.280 nan 0.000 0.504 46 E N -0.349 119.868 120.200 0.030 0.000 2.502 46 E HA -0.066 4.278 4.350 -0.010 0.000 0.194 46 E C 0.009 176.581 176.600 -0.046 0.000 1.062 46 E CA 0.712 57.082 56.400 -0.049 0.000 0.867 46 E CB -0.091 29.617 29.700 0.014 0.000 0.888 46 E HN 0.472 nan 8.360 nan 0.000 0.510 47 D N 1.205 121.592 120.400 -0.021 0.000 2.718 47 D HA -0.179 4.455 4.640 -0.010 0.000 0.242 47 D C -0.947 175.369 176.300 0.027 0.000 1.123 47 D CA 0.461 54.459 54.000 -0.003 0.000 0.690 47 D CB -0.579 40.204 40.800 -0.028 0.000 1.059 47 D HN 0.085 nan 8.370 nan 0.000 0.429 48 R N 1.098 121.633 120.500 0.058 0.000 2.272 48 R HA 0.598 4.932 4.340 -0.010 0.000 0.323 48 R C 0.005 176.419 176.300 0.190 0.000 1.002 48 R CA -0.274 55.900 56.100 0.123 0.000 0.900 48 R CB 1.032 31.397 30.300 0.109 0.000 1.151 48 R HN 0.247 nan 8.270 nan 0.000 0.507 49 M N 1.636 121.326 119.600 0.149 0.000 2.667 49 M HA 0.620 5.094 4.480 -0.010 0.000 0.286 49 M C -0.725 175.623 176.300 0.080 0.000 1.270 49 M CA -1.347 53.984 55.300 0.052 0.000 0.826 49 M CB 2.603 35.207 32.600 0.006 0.000 1.743 49 M HN 0.247 nan 8.290 nan 0.000 0.460 50 V N -1.139 118.765 119.914 -0.017 0.000 3.087 50 V HA 0.577 4.691 4.120 -0.010 0.000 0.306 50 V C -1.359 174.732 176.094 -0.004 0.000 1.187 50 V CA -0.884 61.430 62.300 0.024 0.000 0.999 50 V CB 1.746 33.604 31.823 0.058 0.000 1.049 50 V HN 0.922 nan 8.190 nan 0.000 0.431 51 Q N 1.677 121.494 119.800 0.028 0.000 2.286 51 Q HA 0.675 5.009 4.340 -0.010 0.000 0.257 51 Q C -1.272 174.748 176.000 0.034 0.000 0.941 51 Q CA -0.146 55.674 55.803 0.028 0.000 0.912 51 Q CB 1.267 30.026 28.738 0.036 0.000 1.192 51 Q HN 0.795 nan 8.270 nan 0.000 0.410 52 L N 4.410 125.652 121.223 0.030 0.000 2.313 52 L HA 0.481 4.815 4.340 -0.010 0.000 0.283 52 L C -0.453 176.442 176.870 0.042 0.000 1.013 52 L CA -0.999 53.867 54.840 0.044 0.000 0.816 52 L CB 1.327 43.420 42.059 0.058 0.000 1.236 52 L HN 0.798 nan 8.230 nan 0.000 0.419 53 D N 1.995 122.422 120.400 0.045 0.000 2.569 53 D HA 0.222 4.856 4.640 -0.010 0.000 0.266 53 D C 0.893 177.223 176.300 0.050 0.000 1.164 53 D CA -0.892 53.140 54.000 0.055 0.000 1.071 53 D CB 0.766 41.612 40.800 0.076 0.000 1.183 53 D HN 0.503 nan 8.370 nan 0.000 0.613 54 R N -0.987 119.551 120.500 0.063 0.000 2.115 54 R HA -0.180 4.154 4.340 -0.010 0.000 0.230 54 R C 1.937 178.282 176.300 0.076 0.000 1.111 54 R CA 0.986 57.121 56.100 0.058 0.000 0.976 54 R CB -1.028 29.306 30.300 0.057 0.000 0.870 54 R HN 0.472 nan 8.270 nan 0.000 0.445 55 Y N 2.541 122.827 120.300 -0.024 0.000 2.373 55 Y HA -0.008 4.536 4.550 -0.010 0.000 0.293 55 Y C 2.069 177.927 175.900 -0.070 0.000 1.129 55 Y CA 0.851 58.928 58.100 -0.040 0.000 1.226 55 Y CB -0.091 38.352 38.460 -0.028 0.000 1.000 55 Y HN 0.253 nan 8.280 nan 0.000 0.549 56 S N -0.646 114.893 115.700 -0.269 0.000 2.515 56 S HA -0.085 4.379 4.470 -0.010 0.000 0.231 56 S C 1.410 175.736 174.600 -0.457 0.000 0.987 56 S CA 0.874 58.841 58.200 -0.388 0.000 0.936 56 S CB -0.997 62.108 63.200 -0.158 0.000 0.766 56 S HN 0.374 nan 8.310 nan 0.000 0.528 57 V N -1.813 117.923 119.914 -0.298 0.000 3.483 57 V HA 0.403 4.517 4.120 -0.010 0.000 0.301 57 V C 0.314 176.282 176.094 -0.211 0.000 1.389 57 V CA -0.587 61.553 62.300 -0.268 0.000 1.101 57 V CB -0.538 31.235 31.823 -0.082 0.000 0.971 57 V HN 0.278 nan 8.190 nan 0.000 0.434 58 S N 1.184 116.755 115.700 -0.216 0.000 2.601 58 S HA 0.378 4.842 4.470 -0.010 0.000 0.271 58 S C 0.354 174.861 174.600 -0.155 0.000 1.305 58 S CA 0.187 58.318 58.200 -0.114 0.000 1.022 58 S CB 0.749 63.953 63.200 0.007 0.000 0.940 58 S HN 0.618 nan 8.310 nan 0.000 0.525 59 D N -0.043 120.310 120.400 -0.078 0.000 2.837 59 D HA -0.131 4.503 4.640 -0.010 0.000 0.230 59 D C 0.214 176.457 176.300 -0.096 0.000 1.152 59 D CA 0.732 54.690 54.000 -0.070 0.000 0.736 59 D CB -0.485 40.278 40.800 -0.062 0.000 1.084 59 D HN 0.297 nan 8.370 nan 0.000 0.429 60 M N -1.203 118.337 119.600 -0.101 0.000 2.470 60 M HA 0.314 4.788 4.480 -0.010 0.000 0.262 60 M C 2.058 178.344 176.300 -0.023 0.000 1.211 60 M CA -0.044 55.203 55.300 -0.089 0.000 1.125 60 M CB -0.398 32.112 32.600 -0.149 0.000 1.480 60 M HN 0.217 nan 8.290 nan 0.000 0.541 61 I N 2.661 123.221 120.570 -0.018 0.000 2.248 61 I HA -0.309 3.855 4.170 -0.010 0.000 0.248 61 I C 0.897 177.021 176.117 0.012 0.000 1.107 61 I CA 1.687 62.989 61.300 0.004 0.000 1.373 61 I CB 0.053 38.053 38.000 -0.000 0.000 1.055 61 I HN 0.377 nan 8.210 nan 0.000 0.418 62 N N 0.891 119.594 118.700 0.005 0.000 2.320 62 N HA 0.106 4.840 4.740 -0.010 0.000 0.237 62 N C -0.345 175.173 175.510 0.014 0.000 1.129 62 N CA -0.135 52.921 53.050 0.010 0.000 0.854 62 N CB 0.003 38.492 38.487 0.004 0.000 1.083 62 N HN 0.249 nan 8.380 nan 0.000 0.504 63 R N -0.531 119.981 120.500 0.021 0.000 2.534 63 R HA 0.614 4.948 4.340 -0.010 0.000 0.301 63 R C 0.381 176.709 176.300 0.047 0.000 0.961 63 R CA -0.811 55.306 56.100 0.028 0.000 0.871 63 R CB 1.801 32.114 30.300 0.021 0.000 1.170 63 R HN 0.216 nan 8.270 nan 0.000 0.446 64 G N 0.641 109.467 108.800 0.044 0.000 2.599 64 G HA2 0.471 4.425 3.960 -0.010 0.000 0.264 64 G HA3 0.471 4.425 3.960 -0.010 0.000 0.264 64 G C 0.216 175.153 174.900 0.062 0.000 1.200 64 G CA 0.295 45.425 45.100 0.051 0.000 0.896 64 G HN 0.798 nan 8.290 nan 0.000 0.536 65 G N -1.491 107.346 108.800 0.062 0.000 2.642 65 G HA2 0.217 4.171 3.960 -0.010 0.000 0.231 65 G HA3 0.217 4.171 3.960 -0.010 0.000 0.231 65 G C 0.072 175.016 174.900 0.075 0.000 1.338 65 G CA 0.483 45.621 45.100 0.064 0.000 0.883 65 G HN 1.738 nan 8.290 nan 0.000 0.570 66 T N -0.020 114.574 114.554 0.067 0.000 2.965 66 T HA 0.542 4.886 4.350 -0.010 0.000 0.306 66 T C 1.112 175.840 174.700 0.047 0.000 0.991 66 T CA 0.581 62.702 62.100 0.035 0.000 1.001 66 T CB 0.344 69.190 68.868 -0.038 0.000 0.984 66 T HN 1.638 nan 8.240 nan 0.000 0.446 67 F N 4.771 124.728 119.950 0.011 0.000 2.333 67 F HA 0.187 4.707 4.527 -0.011 0.000 0.300 67 F C 1.262 177.102 175.800 0.068 0.000 1.083 67 F CA 0.805 58.821 58.000 0.027 0.000 1.395 67 F CB -0.464 38.538 39.000 0.003 0.000 1.056 67 F HN 0.468 nan 8.300 nan 0.000 0.529 68 L N 0.691 121.544 121.223 -0.618 0.000 2.418 68 L HA 0.284 4.618 4.340 -0.010 0.000 0.218 68 L C 1.292 178.125 176.870 -0.061 0.000 1.125 68 L CA 0.508 55.062 54.840 -0.477 0.000 0.835 68 L CB -1.135 40.500 42.059 -0.707 0.000 0.953 68 L HN 0.538 nan 8.230 nan 0.000 0.454 69 G N -0.103 108.664 108.800 -0.056 0.000 2.758 69 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.686 69 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.686 69 G C -0.623 174.253 174.900 -0.041 0.000 1.389 69 G CA -0.248 44.851 45.100 -0.002 0.000 0.845 69 G HN 0.140 nan 8.290 nan 0.000 0.572 70 S N -0.800 114.886 115.700 -0.023 0.000 2.595 70 S HA 1.083 5.547 4.470 -0.010 0.000 0.281 70 S C 0.035 174.629 174.600 -0.010 0.000 1.117 70 S CA 0.792 58.974 58.200 -0.030 0.000 0.873 70 S CB 1.637 64.825 63.200 -0.020 0.000 1.108 70 S HN 2.549 nan 8.310 nan 0.000 0.477 71 A N 2.476 125.297 122.820 0.000 0.000 2.597 71 A HA 0.707 5.020 4.320 -0.010 0.000 0.292 71 A C -1.410 176.216 177.584 0.071 0.000 1.057 71 A CA -0.755 51.296 52.037 0.022 0.000 0.674 71 A CB 1.205 20.202 19.000 -0.004 0.000 1.278 71 A HN 0.740 nan 8.150 nan 0.000 0.416 72 R N 0.023 120.579 120.500 0.093 0.000 2.368 72 R HA 0.609 4.943 4.340 -0.010 0.000 0.302 72 R C -1.676 174.774 176.300 0.250 0.000 1.002 72 R CA -0.279 55.907 56.100 0.144 0.000 0.929 72 R CB 1.055 31.417 30.300 0.103 0.000 1.073 72 R HN 0.577 nan 8.270 nan 0.000 0.464 73 F N 6.175 126.155 119.950 0.048 0.000 2.971 73 F HA 0.366 4.887 4.527 -0.010 0.000 0.373 73 F C -2.194 173.638 175.800 0.054 0.000 1.288 73 F CA -2.738 55.288 58.000 0.044 0.000 1.204 73 F CB 1.201 40.239 39.000 0.063 0.000 1.852 73 F HN 0.416 nan 8.300 nan 0.000 0.624 74 P HA -0.168 nan 4.420 nan 0.000 0.216 74 P C 1.172 178.327 177.300 -0.242 0.000 1.150 74 P CA 1.431 64.479 63.100 -0.085 0.000 0.837 74 P CB 0.413 32.093 31.700 -0.033 0.000 0.786 75 E N -1.026 118.914 120.200 -0.432 0.000 2.187 75 E HA -0.211 4.133 4.350 -0.010 0.000 0.199 75 E C 1.623 177.863 176.600 -0.600 0.000 1.004 75 E CA 0.877 56.945 56.400 -0.553 0.000 0.813 75 E CB -1.415 27.872 29.700 -0.687 0.000 0.736 75 E HN 0.237 nan 8.360 nan 0.000 0.468 76 F N 1.193 120.587 119.950 -0.926 0.000 2.323 76 F HA -0.239 4.282 4.527 -0.009 0.000 0.301 76 F C 1.749 177.326 175.800 -0.372 0.000 1.060 76 F CA 1.344 58.971 58.000 -0.621 0.000 1.398 76 F CB 0.084 38.761 39.000 -0.538 0.000 1.075 76 F HN -0.078 nan 8.300 nan 0.000 0.540 77 R N -0.492 119.871 120.500 -0.229 0.000 2.235 77 R HA -0.083 4.251 4.340 -0.010 0.000 0.213 77 R C 0.161 176.335 176.300 -0.210 0.000 1.059 77 R CA 0.755 56.749 56.100 -0.176 0.000 0.997 77 R CB -0.415 29.817 30.300 -0.114 0.000 0.884 77 R HN 0.182 nan 8.270 nan 0.000 0.462 78 D N 1.087 121.330 120.400 -0.262 0.000 2.295 78 D HA -0.031 4.603 4.640 -0.010 0.000 0.248 78 D C 1.056 177.203 176.300 -0.255 0.000 1.154 78 D CA -0.211 53.659 54.000 -0.217 0.000 0.857 78 D CB 0.966 41.652 40.800 -0.190 0.000 1.117 78 D HN 0.171 nan 8.370 nan 0.000 0.468 79 E N 3.221 123.308 120.200 -0.189 0.000 2.171 79 E HA -0.333 4.011 4.350 -0.010 0.000 0.197 79 E C 0.772 177.284 176.600 -0.147 0.000 0.997 79 E CA 0.885 57.182 56.400 -0.172 0.000 0.810 79 E CB -0.189 29.447 29.700 -0.106 0.000 0.738 79 E HN 0.473 nan 8.360 nan 0.000 0.467 80 N N 0.656 119.289 118.700 -0.111 0.000 2.244 80 N HA -0.086 4.648 4.740 -0.010 0.000 0.183 80 N C 1.847 177.335 175.510 -0.035 0.000 1.016 80 N CA 1.067 54.082 53.050 -0.058 0.000 0.866 80 N CB 0.011 38.478 38.487 -0.034 0.000 0.980 80 N HN 0.285 nan 8.380 nan 0.000 0.430 81 I N 1.228 121.735 120.570 -0.106 0.000 2.353 81 I HA -0.111 4.053 4.170 -0.010 0.000 0.248 81 I C 2.082 178.167 176.117 -0.054 0.000 1.119 81 I CA 0.800 62.071 61.300 -0.049 0.000 1.417 81 I CB -0.694 37.124 38.000 -0.303 0.000 1.078 81 I HN 0.065 nan 8.210 nan 0.000 0.421 82 R N 0.760 121.061 120.500 -0.332 0.000 2.189 82 R HA 0.009 4.343 4.340 -0.010 0.000 0.218 82 R C 2.221 178.438 176.300 -0.139 0.000 1.074 82 R CA 1.059 56.906 56.100 -0.422 0.000 0.991 82 R CB -0.104 29.874 30.300 -0.538 0.000 0.883 82 R HN 0.304 nan 8.270 nan 0.000 0.457 83 A N 0.575 123.354 122.820 -0.069 0.000 1.968 83 A HA -0.045 4.269 4.320 -0.010 0.000 0.217 83 A C 2.183 179.774 177.584 0.010 0.000 1.169 83 A CA 0.849 52.875 52.037 -0.017 0.000 0.638 83 A CB -0.075 18.920 19.000 -0.009 0.000 0.812 83 A HN 0.086 nan 8.150 nan 0.000 0.446 84 V N -0.306 119.636 119.914 0.048 0.000 2.719 84 V HA -0.111 4.003 4.120 -0.010 0.000 0.252 84 V C 2.896 178.989 176.094 -0.002 0.000 1.065 84 V CA 1.416 63.718 62.300 0.003 0.000 1.086 84 V CB -0.880 30.929 31.823 -0.024 0.000 0.700 84 V HN 0.582 nan 8.190 nan 0.000 0.467 85 A N 0.426 123.304 122.820 0.097 0.000 1.855 85 A HA -0.128 4.186 4.320 -0.010 0.000 0.215 85 A C 2.161 179.740 177.584 -0.008 0.000 1.191 85 A CA 1.661 53.786 52.037 0.147 0.000 0.613 85 A CB -0.471 18.716 19.000 0.313 0.000 0.829 85 A HN 0.440 nan 8.150 nan 0.000 0.442 86 I N -0.308 120.216 120.570 -0.077 0.000 2.361 86 I HA -0.204 3.960 4.170 -0.010 0.000 0.251 86 I C 2.367 178.454 176.117 -0.049 0.000 1.133 86 I CA 1.168 62.355 61.300 -0.189 0.000 1.413 86 I CB -0.448 37.498 38.000 -0.091 0.000 1.073 86 I HN 0.328 nan 8.210 nan 0.000 0.424 87 E N 0.932 121.131 120.200 -0.002 0.000 2.072 87 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 87 E C 1.852 178.461 176.600 0.016 0.000 0.985 87 E CA 0.916 57.331 56.400 0.024 0.000 0.801 87 E CB -0.408 29.296 29.700 0.008 0.000 0.750 87 E HN 0.517 nan 8.360 nan 0.000 0.452 88 N N 0.788 119.481 118.700 -0.011 0.000 2.166 88 N HA -0.097 4.637 4.740 -0.010 0.000 0.186 88 N C 2.133 177.651 175.510 0.012 0.000 1.019 88 N CA 0.578 53.624 53.050 -0.006 0.000 0.856 88 N CB -0.272 38.205 38.487 -0.017 0.000 0.993 88 N HN 0.190 nan 8.380 nan 0.000 0.426 89 L N 1.338 122.551 121.223 -0.016 0.000 1.994 89 L HA -0.155 4.179 4.340 -0.010 0.000 0.208 89 L C 2.313 179.282 176.870 0.165 0.000 1.071 89 L CA 1.302 56.151 54.840 0.016 0.000 0.745 89 L CB -0.353 41.548 42.059 -0.263 0.000 0.892 89 L HN 0.135 nan 8.230 nan 0.000 0.431 90 K N 0.299 120.822 120.400 0.205 0.000 2.009 90 K HA -0.250 4.064 4.320 -0.010 0.000 0.210 90 K C 2.135 178.801 176.600 0.111 0.000 1.049 90 K CA 1.526 57.934 56.287 0.201 0.000 0.929 90 K CB -0.270 32.336 32.500 0.177 0.000 0.714 90 K HN 0.180 nan 8.250 nan 0.000 0.440 91 K N 0.953 121.400 120.400 0.078 0.000 2.281 91 K HA -0.144 4.170 4.320 -0.010 0.000 0.203 91 K C 1.566 178.194 176.600 0.047 0.000 1.046 91 K CA 1.144 57.460 56.287 0.049 0.000 0.938 91 K CB 0.218 32.736 32.500 0.031 0.000 0.737 91 K HN 0.010 nan 8.250 nan 0.000 0.458 92 R N -0.906 119.627 120.500 0.056 0.000 2.308 92 R HA 0.088 4.422 4.340 -0.010 0.000 0.202 92 R C 0.928 177.264 176.300 0.059 0.000 0.898 92 R CA 0.774 56.903 56.100 0.049 0.000 1.046 92 R CB 0.346 30.671 30.300 0.041 0.000 1.026 92 R HN 0.415 nan 8.270 nan 0.000 0.512 93 G N 2.227 111.075 108.800 0.080 0.000 2.198 93 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.257 93 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.257 93 G C 0.042 174.998 174.900 0.094 0.000 1.042 93 G CA -0.002 45.146 45.100 0.080 0.000 0.791 93 G HN 0.256 nan 8.290 nan 0.000 0.502 94 I N 0.452 121.103 120.570 0.135 0.000 2.441 94 I HA 0.237 4.401 4.170 -0.010 0.000 0.287 94 I C 0.852 177.102 176.117 0.220 0.000 1.049 94 I CA -0.452 60.936 61.300 0.147 0.000 1.381 94 I CB 0.945 39.017 38.000 0.121 0.000 1.409 94 I HN 0.016 nan 8.210 nan 0.000 0.523 95 D N 5.267 125.754 120.400 0.145 0.000 2.366 95 D HA 0.308 4.942 4.640 -0.010 0.000 0.205 95 D C 0.312 176.697 176.300 0.141 0.000 1.022 95 D CA 0.459 54.519 54.000 0.100 0.000 0.868 95 D CB 0.888 41.705 40.800 0.029 0.000 0.953 95 D HN 0.592 nan 8.370 nan 0.000 0.514 96 A N -0.110 122.811 122.820 0.168 0.000 2.544 96 A HA 0.581 4.895 4.320 -0.010 0.000 0.291 96 A C -2.062 175.590 177.584 0.114 0.000 1.055 96 A CA -0.673 51.457 52.037 0.154 0.000 0.651 96 A CB 0.622 19.672 19.000 0.082 0.000 1.296 96 A HN 0.009 nan 8.150 nan 0.000 0.431 97 L N -0.846 120.435 121.223 0.097 0.000 2.415 97 L HA 0.783 5.117 4.340 -0.010 0.000 0.256 97 L C -0.707 176.184 176.870 0.035 0.000 1.010 97 L CA -0.868 54.005 54.840 0.054 0.000 0.826 97 L CB 1.953 44.040 42.059 0.047 0.000 1.405 97 L HN 0.450 nan 8.230 nan 0.000 0.410 98 V N 1.849 121.768 119.914 0.009 0.000 2.357 98 V HA 0.560 4.674 4.120 -0.010 0.000 0.284 98 V C -0.446 175.642 176.094 -0.010 0.000 1.018 98 V CA -0.623 61.679 62.300 0.004 0.000 0.841 98 V CB 1.799 33.624 31.823 0.003 0.000 0.991 98 V HN 0.481 nan 8.190 nan 0.000 0.437 99 V N 6.818 126.741 119.914 0.015 0.000 2.417 99 V HA 0.515 4.629 4.120 -0.010 0.000 0.291 99 V C -0.213 175.930 176.094 0.082 0.000 1.024 99 V CA -0.383 61.923 62.300 0.009 0.000 0.861 99 V CB 1.833 33.689 31.823 0.056 0.000 0.985 99 V HN 0.703 nan 8.190 nan 0.000 0.436 100 I N 4.880 125.469 120.570 0.032 0.000 2.354 100 I HA 0.800 4.964 4.170 -0.010 0.000 0.286 100 I C 0.676 176.815 176.117 0.036 0.000 1.007 100 I CA 0.238 61.580 61.300 0.070 0.000 1.167 100 I CB 1.367 39.388 38.000 0.035 0.000 1.320 100 I HN 0.808 nan 8.210 nan 0.000 0.458 101 G N 3.637 112.473 108.800 0.061 0.000 2.474 101 G HA2 0.578 4.532 3.960 -0.010 0.000 0.234 101 G HA3 0.578 4.532 3.960 -0.010 0.000 0.234 101 G C -0.761 174.044 174.900 -0.159 0.000 1.204 101 G CA 0.010 45.094 45.100 -0.027 0.000 0.939 101 G HN 0.671 nan 8.290 nan 0.000 0.491 102 G N -0.946 107.720 108.800 -0.224 0.000 2.857 102 G HA2 0.479 4.433 3.960 -0.010 0.000 0.217 102 G HA3 0.479 4.433 3.960 -0.010 0.000 0.217 102 G C 0.604 175.158 174.900 -0.577 0.000 1.357 102 G CA 0.905 45.802 45.100 -0.338 0.000 1.033 102 G HN 0.653 nan 8.290 nan 0.000 0.571 103 D N -0.819 119.367 120.400 -0.358 0.000 2.178 103 D HA 0.002 4.636 4.640 -0.010 0.000 0.202 103 D C 2.161 178.436 176.300 -0.041 0.000 0.974 103 D CA 1.267 55.138 54.000 -0.215 0.000 0.841 103 D CB -0.830 39.930 40.800 -0.066 0.000 0.953 103 D HN 0.463 nan 8.370 nan 0.000 0.478 104 G N 0.504 109.290 108.800 -0.024 0.000 2.459 104 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.217 104 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.217 104 G C 1.789 176.759 174.900 0.117 0.000 1.183 104 G CA 1.376 46.504 45.100 0.047 0.000 0.776 104 G HN 0.360 nan 8.290 nan 0.000 0.552 105 S N 0.135 115.912 115.700 0.128 0.000 2.383 105 S HA -0.126 4.338 4.470 -0.010 0.000 0.229 105 S C 2.134 176.980 174.600 0.410 0.000 1.030 105 S CA 1.157 59.532 58.200 0.292 0.000 1.002 105 S CB -0.396 62.892 63.200 0.147 0.000 0.829 105 S HN 0.429 nan 8.310 nan 0.000 0.467 106 Y N 1.004 121.391 120.300 0.145 0.000 2.293 106 Y HA 0.099 4.643 4.550 -0.010 0.000 0.291 106 Y C 2.381 178.353 175.900 0.120 0.000 1.137 106 Y CA -0.005 58.171 58.100 0.127 0.000 1.202 106 Y CB -0.736 37.784 38.460 0.099 0.000 0.990 106 Y HN 0.218 nan 8.280 nan 0.000 0.537 107 M N -0.771 118.985 119.600 0.260 0.000 2.132 107 M HA -0.055 4.419 4.480 -0.010 0.000 0.263 107 M C 2.506 178.889 176.300 0.137 0.000 1.065 107 M CA 1.365 56.759 55.300 0.158 0.000 1.122 107 M CB -1.775 30.887 32.600 0.104 0.000 1.365 107 M HN 0.268 nan 8.290 nan 0.000 0.411 108 G N -0.035 108.845 108.800 0.133 0.000 2.446 108 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.217 108 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.217 108 G C 1.615 176.639 174.900 0.206 0.000 1.168 108 G CA 1.318 46.448 45.100 0.049 0.000 0.771 108 G HN 0.548 nan 8.290 nan 0.000 0.551 109 A N -0.111 122.886 122.820 0.294 0.000 2.019 109 A HA 0.027 4.341 4.320 -0.010 0.000 0.219 109 A C 2.283 179.973 177.584 0.176 0.000 1.164 109 A CA 2.159 54.353 52.037 0.263 0.000 0.644 109 A CB -0.297 18.850 19.000 0.245 0.000 0.805 109 A HN 0.418 nan 8.150 nan 0.000 0.449 110 M N -0.843 118.847 119.600 0.150 0.000 2.193 110 M HA 0.012 4.486 4.480 -0.010 0.000 0.265 110 M C 1.967 178.328 176.300 0.101 0.000 1.071 110 M CA 1.205 56.570 55.300 0.109 0.000 1.140 110 M CB -0.234 32.423 32.600 0.095 0.000 1.369 110 M HN 0.230 nan 8.290 nan 0.000 0.423 111 R N 0.189 120.750 120.500 0.101 0.000 2.081 111 R HA -0.063 4.271 4.340 -0.010 0.000 0.235 111 R C 2.220 178.580 176.300 0.099 0.000 1.131 111 R CA 1.490 57.632 56.100 0.071 0.000 0.960 111 R CB -1.377 28.942 30.300 0.032 0.000 0.856 111 R HN 0.444 nan 8.270 nan 0.000 0.436 112 L N 0.169 121.484 121.223 0.153 0.000 2.141 112 L HA -0.137 4.197 4.340 -0.010 0.000 0.209 112 L C 2.274 179.279 176.870 0.225 0.000 1.094 112 L CA 1.349 56.300 54.840 0.186 0.000 0.763 112 L CB -0.664 41.523 42.059 0.213 0.000 0.908 112 L HN 0.206 nan 8.230 nan 0.000 0.437 113 T N -0.193 114.464 114.554 0.172 0.000 2.737 113 T HA -0.169 4.175 4.350 -0.010 0.000 0.265 113 T C 1.608 176.377 174.700 0.115 0.000 1.038 113 T CA 1.563 63.748 62.100 0.142 0.000 1.144 113 T CB -0.204 68.725 68.868 0.101 0.000 0.866 113 T HN 0.535 nan 8.240 nan 0.000 0.434 114 E N 1.085 121.343 120.200 0.096 0.000 2.338 114 E HA -0.035 4.309 4.350 -0.010 0.000 0.197 114 E C 1.263 177.912 176.600 0.082 0.000 1.007 114 E CA 0.717 57.159 56.400 0.070 0.000 0.849 114 E CB -0.428 29.303 29.700 0.052 0.000 0.774 114 E HN 0.500 nan 8.360 nan 0.000 0.506 115 M N 0.422 120.103 119.600 0.136 0.000 2.551 115 M HA 0.225 4.699 4.480 -0.010 0.000 0.252 115 M C 0.718 177.159 176.300 0.236 0.000 1.219 115 M CA 0.343 55.752 55.300 0.182 0.000 0.978 115 M CB 0.907 33.627 32.600 0.201 0.000 1.533 115 M HN 0.287 nan 8.290 nan 0.000 0.474 116 G N 0.703 109.569 108.800 0.110 0.000 2.153 116 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.252 116 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.252 116 G C -0.327 174.461 174.900 -0.186 0.000 0.994 116 G CA -0.143 44.922 45.100 -0.059 0.000 0.698 116 G HN 0.469 nan 8.290 nan 0.000 0.521 117 F N 1.561 121.535 119.950 0.038 0.000 2.451 117 F HA 0.410 4.931 4.527 -0.010 0.000 0.367 117 F C -1.875 173.954 175.800 0.048 0.000 1.100 117 F CA -2.974 55.053 58.000 0.046 0.000 1.171 117 F CB 1.736 40.775 39.000 0.066 0.000 1.405 117 F HN -0.140 nan 8.300 nan 0.000 0.482 118 P HA 0.013 nan 4.420 nan 0.000 0.263 118 P C -0.469 176.896 177.300 0.109 0.000 1.195 118 P CA 0.186 63.346 63.100 0.101 0.000 0.762 118 P CB 0.707 32.434 31.700 0.044 0.000 0.799 119 C N 5.260 124.616 119.300 0.093 0.000 2.507 119 C HA 0.582 5.036 4.460 -0.010 0.000 0.319 119 C C 0.222 175.225 174.990 0.022 0.000 1.208 119 C CA -0.558 58.506 59.018 0.076 0.000 1.619 119 C CB 1.070 28.879 27.740 0.116 0.000 2.230 119 C HN 0.456 nan 8.230 nan 0.000 0.492 120 I N 2.549 123.118 120.570 -0.002 0.000 2.404 120 I HA 0.513 4.677 4.170 -0.010 0.000 0.293 120 I C 0.593 176.679 176.117 -0.052 0.000 0.992 120 I CA 0.226 61.494 61.300 -0.053 0.000 1.149 120 I CB 1.264 39.222 38.000 -0.070 0.000 1.315 120 I HN 0.866 nan 8.210 nan 0.000 0.446 121 G N 6.742 115.447 108.800 -0.158 0.000 2.379 121 G HA2 0.705 4.659 3.960 -0.010 0.000 0.327 121 G HA3 0.705 4.659 3.960 -0.010 0.000 0.327 121 G C -0.854 174.028 174.900 -0.029 0.000 1.145 121 G CA -0.472 44.518 45.100 -0.183 0.000 0.905 121 G HN 0.453 nan 8.290 nan 0.000 0.466 122 L N 2.686 124.045 121.223 0.227 0.000 2.346 122 L HA 0.416 4.750 4.340 -0.010 0.000 0.276 122 L C -2.407 174.675 176.870 0.354 0.000 1.006 122 L CA -2.341 52.647 54.840 0.247 0.000 0.817 122 L CB 2.959 45.112 42.059 0.157 0.000 1.272 122 L HN 0.291 nan 8.230 nan 0.000 0.421 123 P HA 0.181 nan 4.420 nan 0.000 0.280 123 P C -0.279 177.110 177.300 0.148 0.000 1.300 123 P CA -0.080 63.151 63.100 0.218 0.000 0.785 123 P CB 0.908 32.738 31.700 0.217 0.000 0.874 124 G N 1.556 110.411 108.800 0.091 0.000 2.660 124 G HA2 0.572 4.526 3.960 -0.010 0.000 0.305 124 G HA3 0.572 4.526 3.960 -0.010 0.000 0.305 124 G C -1.107 173.829 174.900 0.060 0.000 1.329 124 G CA -0.457 44.693 45.100 0.084 0.000 1.000 124 G HN 0.505 nan 8.290 nan 0.000 0.514 125 T N 1.456 116.063 114.554 0.088 0.000 3.401 125 T HA 0.095 4.439 4.350 -0.010 0.000 0.405 125 T C 0.998 175.772 174.700 0.124 0.000 1.688 125 T CA -0.142 62.006 62.100 0.080 0.000 1.143 125 T CB 0.392 69.290 68.868 0.049 0.000 1.526 125 T HN 0.934 nan 8.240 nan 0.000 0.472 126 I N 0.671 121.306 120.570 0.108 0.000 3.111 126 I HA 0.230 4.394 4.170 -0.010 0.000 0.272 126 I C 1.257 177.491 176.117 0.195 0.000 1.268 126 I CA 0.809 62.192 61.300 0.138 0.000 1.467 126 I CB -0.049 37.986 38.000 0.057 0.000 1.087 126 I HN 0.397 nan 8.210 nan 0.000 0.467 127 D N 1.560 122.041 120.400 0.136 0.000 2.269 127 D HA -0.155 4.479 4.640 -0.010 0.000 0.208 127 D C 0.805 177.168 176.300 0.105 0.000 0.963 127 D CA 0.820 54.891 54.000 0.119 0.000 0.864 127 D CB -0.424 40.416 40.800 0.067 0.000 0.936 127 D HN 0.454 nan 8.370 nan 0.000 0.505 128 N N 1.119 119.864 118.700 0.076 0.000 2.735 128 N HA -0.181 4.553 4.740 -0.010 0.000 0.248 128 N C -0.875 174.584 175.510 -0.084 0.000 1.083 128 N CA 0.970 53.965 53.050 -0.092 0.000 0.703 128 N CB -0.795 37.399 38.487 -0.488 0.000 1.005 128 N HN 0.292 nan 8.380 nan 0.000 0.550 129 D N -1.194 119.194 120.400 -0.019 0.000 2.559 129 D HA 0.203 4.836 4.640 -0.010 0.000 0.234 129 D C 0.266 176.559 176.300 -0.012 0.000 1.226 129 D CA -0.211 53.781 54.000 -0.014 0.000 0.830 129 D CB -0.476 40.339 40.800 0.025 0.000 1.028 129 D HN 0.438 nan 8.370 nan 0.000 0.492 130 I N 0.734 121.297 120.570 -0.011 0.000 2.353 130 I HA 0.195 4.359 4.170 -0.010 0.000 0.293 130 I C 0.398 176.527 176.117 0.020 0.000 0.992 130 I CA -0.885 60.419 61.300 0.008 0.000 1.268 130 I CB 1.258 39.271 38.000 0.022 0.000 1.387 130 I HN -0.335 nan 8.210 nan 0.000 0.478 131 K N 4.217 124.631 120.400 0.023 0.000 2.350 131 K HA 0.405 4.719 4.320 -0.010 0.000 0.279 131 K C 0.854 177.450 176.600 -0.007 0.000 1.027 131 K CA 0.411 56.691 56.287 -0.011 0.000 0.969 131 K CB 0.561 33.044 32.500 -0.029 0.000 0.954 131 K HN 0.933 nan 8.250 nan 0.000 0.474 132 G N 1.141 109.906 108.800 -0.059 0.000 2.132 132 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.228 132 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.228 132 G C -0.059 174.940 174.900 0.165 0.000 1.000 132 G CA 0.183 45.251 45.100 -0.053 0.000 0.693 132 G HN 0.638 nan 8.290 nan 0.000 0.515 133 T N -0.887 113.707 114.554 0.067 0.000 2.993 133 T HA 0.512 4.855 4.350 -0.010 0.000 0.312 133 T C 0.512 175.169 174.700 -0.072 0.000 1.115 133 T CA 0.140 62.278 62.100 0.063 0.000 1.027 133 T CB 1.206 70.153 68.868 0.132 0.000 1.116 133 T HN -0.070 nan 8.240 nan 0.000 0.464 134 D N 2.037 122.349 120.400 -0.146 0.000 2.149 134 D HA 0.104 4.738 4.640 -0.010 0.000 0.201 134 D C -0.155 175.659 176.300 -0.809 0.000 0.972 134 D CA 1.648 55.367 54.000 -0.468 0.000 0.835 134 D CB 0.198 40.703 40.800 -0.492 0.000 0.966 134 D HN 0.518 nan 8.370 nan 0.000 0.476 135 Y N -1.215 119.120 120.300 0.059 0.000 2.588 135 Y HA 0.384 4.931 4.550 -0.005 0.000 0.343 135 Y C 0.271 176.244 175.900 0.122 0.000 1.065 135 Y CA -1.395 56.734 58.100 0.050 0.000 1.038 135 Y CB 1.631 40.239 38.460 0.246 0.000 1.297 135 Y HN -0.338 nan 8.280 nan 0.000 0.467 136 T N -1.198 113.535 114.554 0.298 0.000 2.908 136 T HA 0.742 5.086 4.350 -0.010 0.000 0.290 136 T C -0.593 174.294 174.700 0.312 0.000 1.034 136 T CA -0.840 61.409 62.100 0.248 0.000 1.010 136 T CB 1.096 70.057 68.868 0.154 0.000 1.068 136 T HN 0.451 nan 8.240 nan 0.000 0.481 137 I N 2.332 123.056 120.570 0.256 0.000 2.598 137 I HA 0.431 4.595 4.170 -0.010 0.000 0.284 137 I C 1.581 177.825 176.117 0.213 0.000 1.140 137 I CA 0.973 62.419 61.300 0.244 0.000 1.420 137 I CB 0.199 38.307 38.000 0.181 0.000 1.387 137 I HN 1.159 nan 8.210 nan 0.000 0.553 138 G N 4.990 113.925 108.800 0.225 0.000 2.278 138 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.210 138 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.210 138 G C 0.698 175.692 174.900 0.157 0.000 1.000 138 G CA 0.295 45.492 45.100 0.162 0.000 0.635 138 G HN 0.592 nan 8.290 nan 0.000 0.495 139 F N 1.312 121.300 119.950 0.063 0.000 2.011 139 F HA 0.045 4.572 4.527 -0.000 0.000 0.296 139 F C 2.405 178.122 175.800 -0.139 0.000 1.144 139 F CA 2.846 60.813 58.000 -0.056 0.000 1.185 139 F CB -0.418 38.531 39.000 -0.085 0.000 0.961 139 F HN 0.106 nan 8.300 nan 0.000 0.485 140 F N 0.811 120.636 119.950 -0.208 0.000 2.154 140 F HA -0.245 4.272 4.527 -0.017 0.000 0.301 140 F C 2.567 178.214 175.800 -0.254 0.000 1.087 140 F CA 2.032 59.820 58.000 -0.353 0.000 1.274 140 F CB -1.352 37.498 39.000 -0.251 0.000 1.009 140 F HN 0.009 nan 8.300 nan 0.000 0.485 141 T N -0.539 114.032 114.554 0.029 0.000 2.777 141 T HA -0.137 4.207 4.350 -0.010 0.000 0.266 141 T C 2.291 176.944 174.700 -0.078 0.000 1.040 141 T CA 1.203 63.304 62.100 0.002 0.000 1.141 141 T CB -0.609 68.284 68.868 0.042 0.000 0.868 141 T HN 0.298 nan 8.240 nan 0.000 0.444 142 A N 1.462 124.201 122.820 -0.135 0.000 1.902 142 A HA -0.013 4.301 4.320 -0.010 0.000 0.217 142 A C 2.223 179.667 177.584 -0.233 0.000 1.181 142 A CA 1.212 53.153 52.037 -0.161 0.000 0.623 142 A CB -0.874 18.038 19.000 -0.146 0.000 0.818 142 A HN 0.392 nan 8.150 nan 0.000 0.443 143 L N 0.129 121.108 121.223 -0.407 0.000 2.013 143 L HA -0.173 4.161 4.340 -0.010 0.000 0.212 143 L C 2.498 179.240 176.870 -0.214 0.000 1.073 143 L CA 2.682 57.269 54.840 -0.421 0.000 0.753 143 L CB -0.771 40.878 42.059 -0.684 0.000 0.890 143 L HN 0.296 nan 8.230 nan 0.000 0.432 144 S N -1.497 114.112 115.700 -0.152 0.000 2.383 144 S HA -0.141 4.323 4.470 -0.010 0.000 0.227 144 S C 1.740 176.296 174.600 -0.073 0.000 1.026 144 S CA 1.457 59.607 58.200 -0.085 0.000 0.981 144 S CB -0.365 62.806 63.200 -0.048 0.000 0.818 144 S HN 0.618 nan 8.310 nan 0.000 0.472 145 T N 1.892 116.399 114.554 -0.078 0.000 2.777 145 T HA -0.034 4.310 4.350 -0.010 0.000 0.266 145 T C 1.937 176.599 174.700 -0.063 0.000 1.040 145 T CA 1.107 63.171 62.100 -0.059 0.000 1.141 145 T CB -0.351 68.487 68.868 -0.051 0.000 0.868 145 T HN 0.193 nan 8.240 nan 0.000 0.444 146 V N 1.204 121.068 119.914 -0.083 0.000 2.307 146 V HA -0.122 3.992 4.120 -0.010 0.000 0.245 146 V C 2.669 178.725 176.094 -0.064 0.000 1.045 146 V CA 1.249 63.503 62.300 -0.076 0.000 1.024 146 V CB -0.687 31.081 31.823 -0.092 0.000 0.651 146 V HN 0.297 nan 8.190 nan 0.000 0.449 147 V N -0.092 119.779 119.914 -0.071 0.000 2.427 147 V HA -0.251 3.863 4.120 -0.010 0.000 0.248 147 V C 2.483 178.551 176.094 -0.043 0.000 1.051 147 V CA 2.120 64.387 62.300 -0.055 0.000 1.048 147 V CB -0.525 31.261 31.823 -0.062 0.000 0.666 147 V HN 0.649 nan 8.190 nan 0.000 0.456 148 E N 0.203 120.377 120.200 -0.044 0.000 2.110 148 E HA -0.223 4.121 4.350 -0.010 0.000 0.193 148 E C 2.240 178.821 176.600 -0.033 0.000 0.988 148 E CA 1.366 57.745 56.400 -0.034 0.000 0.804 148 E CB -0.091 29.590 29.700 -0.031 0.000 0.745 148 E HN 0.583 nan 8.360 nan 0.000 0.458 149 A N 1.173 123.971 122.820 -0.037 0.000 1.873 149 A HA -0.128 4.186 4.320 -0.010 0.000 0.215 149 A C 2.159 179.720 177.584 -0.039 0.000 1.186 149 A CA 1.068 53.084 52.037 -0.035 0.000 0.616 149 A CB -0.576 18.402 19.000 -0.037 0.000 0.823 149 A HN 0.280 nan 8.150 nan 0.000 0.442 150 I N 0.046 120.592 120.570 -0.040 0.000 2.208 150 I HA -0.267 3.897 4.170 -0.010 0.000 0.245 150 I C 1.866 177.953 176.117 -0.050 0.000 1.097 150 I CA 1.499 62.773 61.300 -0.043 0.000 1.363 150 I CB -0.525 37.455 38.000 -0.032 0.000 1.051 150 I HN 0.264 nan 8.210 nan 0.000 0.413 151 D N 0.852 121.229 120.400 -0.038 0.000 2.104 151 D HA -0.163 4.471 4.640 -0.010 0.000 0.194 151 D C 2.343 178.618 176.300 -0.041 0.000 0.994 151 D CA 1.290 55.270 54.000 -0.033 0.000 0.830 151 D CB -0.257 40.530 40.800 -0.022 0.000 0.959 151 D HN 0.297 nan 8.370 nan 0.000 0.452 152 R N 0.074 120.552 120.500 -0.037 0.000 2.096 152 R HA -0.009 4.325 4.340 -0.010 0.000 0.235 152 R C 2.534 178.806 176.300 -0.047 0.000 1.127 152 R CA 0.549 56.630 56.100 -0.033 0.000 0.968 152 R CB -0.299 29.986 30.300 -0.025 0.000 0.861 152 R HN 0.240 nan 8.270 nan 0.000 0.440 153 L N 0.061 121.247 121.223 -0.062 0.000 2.141 153 L HA -0.129 4.205 4.340 -0.010 0.000 0.209 153 L C 2.488 179.266 176.870 -0.154 0.000 1.094 153 L CA 1.216 56.006 54.840 -0.083 0.000 0.763 153 L CB -0.323 41.691 42.059 -0.075 0.000 0.908 153 L HN 0.149 nan 8.230 nan 0.000 0.437 154 R N -0.032 120.352 120.500 -0.195 0.000 2.081 154 R HA -0.156 4.178 4.340 -0.010 0.000 0.235 154 R C 1.913 178.092 176.300 -0.202 0.000 1.131 154 R CA 1.525 57.406 56.100 -0.364 0.000 0.960 154 R CB -0.303 29.862 30.300 -0.224 0.000 0.856 154 R HN 0.300 nan 8.270 nan 0.000 0.436 155 D N -0.538 119.813 120.400 -0.082 0.000 2.104 155 D HA -0.164 4.470 4.640 -0.010 0.000 0.194 155 D C 1.854 178.150 176.300 -0.007 0.000 0.994 155 D CA 1.572 55.557 54.000 -0.024 0.000 0.830 155 D CB -0.416 40.377 40.800 -0.013 0.000 0.959 155 D HN 0.107 nan 8.370 nan 0.000 0.452 156 T N -0.741 113.809 114.554 -0.008 0.000 2.812 156 T HA -0.066 4.278 4.350 -0.010 0.000 0.264 156 T C 2.065 176.809 174.700 0.073 0.000 1.042 156 T CA 1.423 63.552 62.100 0.049 0.000 1.140 156 T CB -0.155 68.740 68.868 0.046 0.000 0.870 156 T HN -0.035 nan 8.240 nan 0.000 0.445 157 S N 0.867 116.561 115.700 -0.009 0.000 2.368 157 S HA -0.075 4.389 4.470 -0.010 0.000 0.225 157 S C 2.419 177.075 174.600 0.093 0.000 1.030 157 S CA 1.315 59.518 58.200 0.006 0.000 0.999 157 S CB -0.457 62.669 63.200 -0.123 0.000 0.844 157 S HN 0.468 nan 8.310 nan 0.000 0.459 158 S N 1.463 117.224 115.700 0.102 0.000 2.348 158 S HA -0.088 4.376 4.470 -0.010 0.000 0.221 158 S C 2.240 176.874 174.600 0.056 0.000 1.033 158 S CA 1.273 59.579 58.200 0.177 0.000 1.010 158 S CB -0.476 62.840 63.200 0.192 0.000 0.891 158 S HN 0.510 nan 8.310 nan 0.000 0.442 159 S N 0.232 115.928 115.700 -0.006 0.000 2.392 159 S HA -0.173 4.291 4.470 -0.010 0.000 0.232 159 S C 1.108 175.525 174.600 -0.304 0.000 1.041 159 S CA 1.577 59.682 58.200 -0.158 0.000 1.026 159 S CB -0.306 62.774 63.200 -0.201 0.000 0.845 159 S HN 0.626 nan 8.310 nan 0.000 0.465 160 H N -0.197 118.887 119.070 0.022 0.000 2.674 160 H HA 0.329 4.878 4.556 -0.012 0.000 0.274 160 H C -0.052 175.289 175.328 0.022 0.000 1.121 160 H CA -0.282 55.776 56.048 0.017 0.000 1.132 160 H CB 0.219 29.986 29.762 0.009 0.000 1.606 160 H HN 0.217 nan 8.280 nan 0.000 0.558 161 Q N 0.720 120.582 119.800 0.104 0.000 2.451 161 Q HA -0.231 4.103 4.340 -0.010 0.000 0.305 161 Q C -0.416 175.635 176.000 0.086 0.000 1.345 161 Q CA 0.477 56.330 55.803 0.083 0.000 0.854 161 Q CB -0.863 27.903 28.738 0.046 0.000 1.162 161 Q HN 0.551 nan 8.270 nan 0.000 0.440 162 R N -0.063 120.500 120.500 0.106 0.000 2.691 162 R HA 0.702 5.036 4.340 -0.010 0.000 0.259 162 R C 0.122 176.466 176.300 0.073 0.000 1.048 162 R CA -0.910 55.235 56.100 0.075 0.000 1.086 162 R CB 1.077 31.416 30.300 0.064 0.000 1.166 162 R HN 0.112 nan 8.270 nan 0.000 0.526 163 I N 0.542 121.137 120.570 0.042 0.000 2.404 163 I HA 0.202 4.366 4.170 -0.010 0.000 0.293 163 I C -0.132 175.998 176.117 0.021 0.000 0.992 163 I CA -0.388 60.934 61.300 0.036 0.000 1.149 163 I CB 1.985 39.994 38.000 0.015 0.000 1.315 163 I HN 0.464 nan 8.210 nan 0.000 0.446 164 S N 6.193 121.903 115.700 0.017 0.000 2.519 164 S HA 0.658 5.122 4.470 -0.010 0.000 0.309 164 S C -0.891 173.715 174.600 0.009 0.000 1.100 164 S CA -0.536 57.665 58.200 0.002 0.000 1.059 164 S CB 1.480 64.667 63.200 -0.023 0.000 1.008 164 S HN 0.305 nan 8.310 nan 0.000 0.478 165 V N 4.870 124.790 119.914 0.009 0.000 2.427 165 V HA 0.586 4.700 4.120 -0.010 0.000 0.286 165 V C -0.478 175.614 176.094 -0.003 0.000 1.034 165 V CA -0.619 61.688 62.300 0.012 0.000 0.893 165 V CB 1.505 33.341 31.823 0.022 0.000 0.982 165 V HN 0.796 nan 8.190 nan 0.000 0.452 166 V N 3.598 123.507 119.914 -0.009 0.000 2.444 166 V HA 0.437 4.551 4.120 -0.010 0.000 0.294 166 V C -0.147 175.926 176.094 -0.034 0.000 1.022 166 V CA -0.696 61.591 62.300 -0.022 0.000 0.850 166 V CB 1.683 33.492 31.823 -0.023 0.000 0.992 166 V HN 0.936 nan 8.190 nan 0.000 0.426 167 E N 3.460 123.633 120.200 -0.046 0.000 2.167 167 E HA 0.552 4.896 4.350 -0.010 0.000 0.284 167 E C -1.160 175.391 176.600 -0.081 0.000 1.016 167 E CA -0.345 56.013 56.400 -0.069 0.000 0.817 167 E CB 1.609 31.263 29.700 -0.077 0.000 1.080 167 E HN 0.572 nan 8.360 nan 0.000 0.397 168 V N 5.119 124.981 119.914 -0.086 0.000 2.630 168 V HA 0.324 4.438 4.120 -0.010 0.000 0.305 168 V C 0.627 176.651 176.094 -0.117 0.000 1.046 168 V CA -0.751 61.498 62.300 -0.086 0.000 0.934 168 V CB 1.669 33.460 31.823 -0.054 0.000 1.003 168 V HN 0.835 nan 8.190 nan 0.000 0.451 169 M N 1.791 121.321 119.600 -0.116 0.000 2.114 169 M HA 0.519 4.993 4.480 -0.010 0.000 0.293 169 M C 1.210 177.461 176.300 -0.082 0.000 1.201 169 M CA 1.132 56.352 55.300 -0.134 0.000 1.107 169 M CB 0.951 33.467 32.600 -0.140 0.000 1.405 169 M HN 0.994 nan 8.290 nan 0.000 0.486 170 G N -0.431 108.322 108.800 -0.078 0.000 2.935 170 G HA2 -0.100 3.854 3.960 -0.010 0.000 0.213 170 G HA3 -0.100 3.854 3.960 -0.010 0.000 0.213 170 G C 0.508 175.382 174.900 -0.043 0.000 0.984 170 G CA 0.471 45.558 45.100 -0.022 0.000 0.790 170 G HN 0.854 nan 8.290 nan 0.000 0.538 171 R N -1.229 119.196 120.500 -0.125 0.000 3.596 171 R HA -0.380 3.954 4.340 -0.010 0.000 0.259 171 R C 0.775 176.843 176.300 -0.387 0.000 0.674 171 R CA 2.713 58.693 56.100 -0.199 0.000 1.213 171 R CB -1.508 28.760 30.300 -0.052 0.000 0.823 171 R HN 0.669 nan 8.270 nan 0.000 0.604 172 Y N -0.409 119.941 120.300 0.083 0.000 2.612 172 Y HA 0.426 4.970 4.550 -0.009 0.000 0.250 172 Y C 0.067 175.994 175.900 0.044 0.000 1.175 172 Y CA -0.178 57.959 58.100 0.061 0.000 1.205 172 Y CB 1.226 39.711 38.460 0.042 0.000 1.201 172 Y HN 0.365 nan 8.280 nan 0.000 0.532 173 C N 0.431 119.806 119.300 0.124 0.000 2.340 173 C HA 0.649 5.103 4.460 -0.010 0.000 0.323 173 C C 1.548 176.588 174.990 0.084 0.000 1.260 173 C CA -0.351 58.726 59.018 0.098 0.000 1.464 173 C CB 0.062 27.844 27.740 0.071 0.000 2.156 173 C HN 0.689 nan 8.230 nan 0.000 0.476 174 G N 3.275 112.138 108.800 0.106 0.000 3.088 174 G HA2 0.034 3.988 3.960 -0.010 0.000 0.212 174 G HA3 0.034 3.988 3.960 -0.010 0.000 0.212 174 G C 0.737 175.719 174.900 0.136 0.000 1.173 174 G CA 0.287 45.457 45.100 0.117 0.000 0.779 174 G HN 0.814 nan 8.290 nan 0.000 0.540 175 D N 0.604 121.077 120.400 0.122 0.000 2.092 175 D HA -0.144 4.490 4.640 -0.010 0.000 0.193 175 D C 2.302 178.840 176.300 0.397 0.000 0.994 175 D CA 0.543 54.670 54.000 0.211 0.000 0.828 175 D CB -0.143 40.681 40.800 0.040 0.000 0.963 175 D HN 0.239 nan 8.370 nan 0.000 0.450 176 L N 0.598 122.038 121.223 0.363 0.000 2.046 176 L HA -0.149 4.185 4.340 -0.010 0.000 0.208 176 L C 2.140 179.079 176.870 0.115 0.000 1.077 176 L CA 1.771 56.764 54.840 0.255 0.000 0.747 176 L CB -0.981 41.169 42.059 0.151 0.000 0.896 176 L HN 0.021 nan 8.230 nan 0.000 0.432 177 T N -0.284 114.331 114.554 0.102 0.000 2.622 177 T HA -0.225 4.119 4.350 -0.010 0.000 0.266 177 T C 1.800 176.559 174.700 0.097 0.000 1.047 177 T CA 1.777 63.917 62.100 0.067 0.000 1.159 177 T CB -0.565 68.334 68.868 0.052 0.000 0.863 177 T HN 0.286 nan 8.240 nan 0.000 0.422 178 L N 1.354 122.671 121.223 0.158 0.000 2.042 178 L HA 0.000 4.334 4.340 -0.010 0.000 0.210 178 L C 2.579 179.558 176.870 0.183 0.000 1.076 178 L CA 1.949 56.906 54.840 0.196 0.000 0.749 178 L CB -1.024 41.190 42.059 0.258 0.000 0.893 178 L HN 0.254 nan 8.230 nan 0.000 0.432 179 A N -0.742 122.194 122.820 0.194 0.000 1.898 179 A HA -0.035 4.279 4.320 -0.010 0.000 0.216 179 A C 2.451 180.013 177.584 -0.037 0.000 1.181 179 A CA 1.583 53.623 52.037 0.004 0.000 0.620 179 A CB -1.120 17.878 19.000 -0.003 0.000 0.819 179 A HN 0.553 nan 8.150 nan 0.000 0.442 180 A N -0.011 122.801 122.820 -0.014 0.000 1.908 180 A HA 0.117 4.431 4.320 -0.010 0.000 0.218 180 A C 2.480 180.063 177.584 -0.002 0.000 1.181 180 A CA 2.154 54.172 52.037 -0.033 0.000 0.627 180 A CB -0.970 18.011 19.000 -0.031 0.000 0.818 180 A HN 1.055 nan 8.150 nan 0.000 0.445 181 A N -0.323 122.517 122.820 0.032 0.000 1.930 181 A HA -0.031 4.283 4.320 -0.010 0.000 0.217 181 A C 2.116 179.739 177.584 0.065 0.000 1.175 181 A CA 1.480 53.554 52.037 0.062 0.000 0.627 181 A CB -0.517 18.539 19.000 0.093 0.000 0.815 181 A HN 0.505 nan 8.150 nan 0.000 0.443 182 I N -0.400 120.189 120.570 0.032 0.000 2.193 182 I HA -0.199 3.965 4.170 -0.010 0.000 0.240 182 I C 2.907 179.021 176.117 -0.004 0.000 1.084 182 I CA 0.999 62.305 61.300 0.010 0.000 1.365 182 I CB -0.336 37.639 38.000 -0.041 0.000 1.064 182 I HN 0.310 nan 8.210 nan 0.000 0.410 183 A N 0.515 123.316 122.820 -0.032 0.000 2.076 183 A HA -0.114 4.200 4.320 -0.010 0.000 0.220 183 A C 2.192 179.769 177.584 -0.011 0.000 1.160 183 A CA 1.905 53.921 52.037 -0.035 0.000 0.653 183 A CB -1.047 17.917 19.000 -0.061 0.000 0.801 183 A HN 0.524 nan 8.150 nan 0.000 0.455 184 G N -2.305 106.499 108.800 0.007 0.000 3.044 184 G HA2 0.389 4.343 3.960 -0.010 0.000 0.223 184 G HA3 0.389 4.343 3.960 -0.010 0.000 0.223 184 G C 1.013 175.947 174.900 0.056 0.000 1.123 184 G CA 0.464 45.577 45.100 0.021 0.000 0.765 184 G HN 1.552 nan 8.290 nan 0.000 0.546 185 G N -0.308 108.533 108.800 0.070 0.000 2.298 185 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.287 185 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.287 185 G C 0.436 175.416 174.900 0.134 0.000 1.075 185 G CA -0.040 45.123 45.100 0.106 0.000 0.960 185 G HN 0.524 nan 8.290 nan 0.000 0.502 186 C N -0.180 119.197 119.300 0.128 0.000 2.700 186 C HA 0.374 4.828 4.460 -0.010 0.000 0.397 186 C C 1.731 176.764 174.990 0.071 0.000 1.301 186 C CA -0.201 58.882 59.018 0.108 0.000 2.219 186 C CB 1.026 28.822 27.740 0.093 0.000 2.699 186 C HN 0.636 nan 8.230 nan 0.000 0.669 187 E N -0.162 120.019 120.200 -0.032 0.000 2.318 187 E HA 0.209 4.553 4.350 -0.010 0.000 0.193 187 E C -0.138 176.155 176.600 -0.511 0.000 0.998 187 E CA 0.608 56.835 56.400 -0.288 0.000 0.859 187 E CB 0.075 29.699 29.700 -0.127 0.000 0.812 187 E HN 0.644 nan 8.360 nan 0.000 0.492 188 F N -0.928 118.845 119.950 -0.296 0.000 2.665 188 F HA 0.408 4.929 4.527 -0.011 0.000 0.308 188 F C -1.536 174.284 175.800 0.033 0.000 1.112 188 F CA -1.069 56.850 58.000 -0.135 0.000 0.972 188 F CB 1.708 40.658 39.000 -0.083 0.000 1.295 188 F HN -0.327 nan 8.300 nan 0.000 0.440 189 V N 5.631 125.461 119.914 -0.140 0.000 2.638 189 V HA 0.777 4.891 4.120 -0.010 0.000 0.306 189 V C -1.819 174.271 176.094 -0.006 0.000 1.052 189 V CA -0.512 61.787 62.300 -0.003 0.000 0.885 189 V CB 2.012 33.852 31.823 0.029 0.000 0.999 189 V HN 0.557 nan 8.190 nan 0.000 0.424 190 V N 7.349 127.281 119.914 0.030 0.000 2.349 190 V HA 0.560 4.674 4.120 -0.010 0.000 0.284 190 V C -0.233 175.836 176.094 -0.042 0.000 1.014 190 V CA -0.514 61.757 62.300 -0.048 0.000 0.826 190 V CB 1.502 33.125 31.823 -0.333 0.000 1.009 190 V HN 0.828 nan 8.190 nan 0.000 0.431 191 V N 3.398 123.325 119.914 0.020 0.000 2.715 191 V HA 0.636 4.750 4.120 -0.010 0.000 0.310 191 V C -1.578 174.546 176.094 0.050 0.000 1.054 191 V CA -2.033 60.300 62.300 0.055 0.000 0.928 191 V CB 1.995 33.900 31.823 0.137 0.000 1.007 191 V HN 0.487 nan 8.190 nan 0.000 0.437 192 P HA -0.123 nan 4.420 nan 0.000 0.219 192 P C 0.854 178.170 177.300 0.027 0.000 1.146 192 P CA 1.364 64.509 63.100 0.075 0.000 0.808 192 P CB 0.334 32.115 31.700 0.135 0.000 0.779 193 E N -0.816 119.369 120.200 -0.025 0.000 2.482 193 E HA 0.053 4.397 4.350 -0.010 0.000 0.196 193 E C 0.485 176.883 176.600 -0.338 0.000 1.047 193 E CA 0.277 56.547 56.400 -0.218 0.000 0.869 193 E CB -0.188 29.268 29.700 -0.407 0.000 0.836 193 E HN 0.128 nan 8.360 nan 0.000 0.520 194 V N 1.072 120.886 119.914 -0.167 0.000 2.735 194 V HA 0.203 4.317 4.120 -0.010 0.000 0.310 194 V C -0.235 175.874 176.094 0.025 0.000 1.061 194 V CA -1.116 61.117 62.300 -0.111 0.000 0.913 194 V CB 2.151 33.932 31.823 -0.070 0.000 1.005 194 V HN -0.086 nan 8.190 nan 0.000 0.428 195 E N 2.524 122.744 120.200 0.033 0.000 2.415 195 E HA 0.139 4.483 4.350 -0.010 0.000 0.263 195 E C -0.735 175.986 176.600 0.203 0.000 0.995 195 E CA 0.391 56.845 56.400 0.091 0.000 0.915 195 E CB 0.452 30.181 29.700 0.049 0.000 0.951 195 E HN 0.480 nan 8.360 nan 0.000 0.449 196 F N 2.974 122.958 119.950 0.056 0.000 2.410 196 F HA 0.316 4.838 4.527 -0.008 0.000 0.349 196 F C -0.114 175.729 175.800 0.073 0.000 1.117 196 F CA -0.557 57.500 58.000 0.095 0.000 1.104 196 F CB 0.968 40.023 39.000 0.091 0.000 1.122 196 F HN 0.277 nan 8.300 nan 0.000 0.483 197 S N 6.734 122.376 115.700 -0.095 0.000 2.601 197 S HA 0.324 4.788 4.470 -0.010 0.000 0.312 197 S C 0.963 175.323 174.600 -0.401 0.000 1.107 197 S CA -0.747 57.298 58.200 -0.258 0.000 1.129 197 S CB 0.672 63.869 63.200 -0.005 0.000 0.982 197 S HN 0.967 nan 8.310 nan 0.000 0.469 198 R N 2.123 122.188 120.500 -0.725 0.000 2.170 198 R HA -0.120 4.214 4.340 -0.010 0.000 0.242 198 R C 1.983 178.259 176.300 -0.040 0.000 1.145 198 R CA 1.479 57.335 56.100 -0.407 0.000 0.984 198 R CB -0.032 29.991 30.300 -0.461 0.000 0.869 198 R HN 0.682 nan 8.270 nan 0.000 0.455 199 E N 0.902 121.064 120.200 -0.063 0.000 2.046 199 E HA -0.173 4.171 4.350 -0.010 0.000 0.190 199 E C 1.089 177.681 176.600 -0.014 0.000 0.982 199 E CA 1.476 57.874 56.400 -0.003 0.000 0.800 199 E CB 0.079 29.776 29.700 -0.006 0.000 0.756 199 E HN 0.251 nan 8.360 nan 0.000 0.449 200 D N 0.661 121.069 120.400 0.012 0.000 2.178 200 D HA -0.172 4.462 4.640 -0.010 0.000 0.201 200 D C 1.882 178.132 176.300 -0.083 0.000 0.980 200 D CA 0.640 54.696 54.000 0.093 0.000 0.842 200 D CB -0.176 40.789 40.800 0.274 0.000 0.948 200 D HN 0.145 nan 8.370 nan 0.000 0.472 201 L N 0.164 121.160 121.223 -0.379 0.000 2.027 201 L HA -0.110 4.224 4.340 -0.010 0.000 0.206 201 L C 2.021 178.656 176.870 -0.392 0.000 1.074 201 L CA 1.428 55.737 54.840 -0.885 0.000 0.745 201 L CB -0.577 41.141 42.059 -0.568 0.000 0.898 201 L HN -0.065 nan 8.230 nan 0.000 0.433 202 V N 0.711 120.519 119.914 -0.176 0.000 2.295 202 V HA -0.288 3.826 4.120 -0.010 0.000 0.246 202 V C 2.480 178.514 176.094 -0.101 0.000 1.049 202 V CA 1.956 64.179 62.300 -0.128 0.000 1.024 202 V CB -0.973 30.782 31.823 -0.113 0.000 0.648 202 V HN 0.534 nan 8.190 nan 0.000 0.447 203 N N 0.096 118.758 118.700 -0.063 0.000 2.069 203 N HA -0.199 4.535 4.740 -0.010 0.000 0.191 203 N C 1.908 177.418 175.510 0.000 0.000 1.031 203 N CA 1.616 54.656 53.050 -0.017 0.000 0.852 203 N CB -0.415 38.083 38.487 0.017 0.000 1.018 203 N HN 0.503 nan 8.380 nan 0.000 0.423 204 E N 0.883 121.090 120.200 0.011 0.000 2.110 204 E HA -0.007 4.337 4.350 -0.010 0.000 0.193 204 E C 1.958 178.554 176.600 -0.007 0.000 0.988 204 E CA 0.733 57.170 56.400 0.061 0.000 0.804 204 E CB -0.272 29.554 29.700 0.210 0.000 0.745 204 E HN 0.390 nan 8.360 nan 0.000 0.458 205 I N 0.109 120.641 120.570 -0.064 0.000 2.252 205 I HA -0.255 3.909 4.170 -0.010 0.000 0.245 205 I C 2.158 178.248 176.117 -0.044 0.000 1.102 205 I CA 1.189 62.452 61.300 -0.061 0.000 1.385 205 I CB -0.172 37.777 38.000 -0.085 0.000 1.064 205 I HN 0.037 nan 8.210 nan 0.000 0.414 206 K N 0.994 121.366 120.400 -0.046 0.000 2.057 206 K HA -0.080 4.234 4.320 -0.010 0.000 0.206 206 K C 2.289 178.878 176.600 -0.018 0.000 1.050 206 K CA 1.366 57.631 56.287 -0.037 0.000 0.935 206 K CB -0.303 32.171 32.500 -0.042 0.000 0.715 206 K HN 0.274 nan 8.250 nan 0.000 0.439 207 A N 1.417 124.234 122.820 -0.005 0.000 1.908 207 A HA -0.140 4.174 4.320 -0.010 0.000 0.218 207 A C 2.451 180.039 177.584 0.007 0.000 1.181 207 A CA 2.071 54.114 52.037 0.011 0.000 0.627 207 A CB -1.390 17.631 19.000 0.035 0.000 0.818 207 A HN 0.434 nan 8.150 nan 0.000 0.445 208 G N -0.190 108.610 108.800 -0.000 0.000 2.418 208 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.217 208 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.217 208 G C 1.521 176.410 174.900 -0.019 0.000 1.158 208 G CA 1.114 46.209 45.100 -0.010 0.000 0.771 208 G HN 0.488 nan 8.290 nan 0.000 0.545 209 I N 1.233 121.790 120.570 -0.021 0.000 2.394 209 I HA -0.119 4.045 4.170 -0.010 0.000 0.251 209 I C 3.178 179.284 176.117 -0.018 0.000 1.136 209 I CA 0.832 62.119 61.300 -0.023 0.000 1.425 209 I CB -0.077 37.907 38.000 -0.026 0.000 1.079 209 I HN 0.250 nan 8.210 nan 0.000 0.425 210 A N 0.442 123.254 122.820 -0.014 0.000 2.014 210 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 210 A C 2.144 179.724 177.584 -0.007 0.000 1.163 210 A CA 1.152 53.183 52.037 -0.009 0.000 0.652 210 A CB -0.282 18.715 19.000 -0.006 0.000 0.808 210 A HN 0.303 nan 8.150 nan 0.000 0.449 211 K N -1.341 119.055 120.400 -0.006 0.000 2.487 211 K HA 0.190 4.504 4.320 -0.010 0.000 0.192 211 K C 1.011 177.602 176.600 -0.014 0.000 1.027 211 K CA 0.483 56.767 56.287 -0.005 0.000 1.054 211 K CB -0.006 32.494 32.500 0.001 0.000 0.824 211 K HN 0.631 nan 8.250 nan 0.000 0.510 212 G N 1.971 110.760 108.800 -0.019 0.000 2.175 212 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.244 212 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.244 212 G C -0.281 174.594 174.900 -0.041 0.000 0.982 212 G CA -0.311 44.774 45.100 -0.025 0.000 0.641 212 G HN 0.230 nan 8.290 nan 0.000 0.527 213 K N 0.706 121.075 120.400 -0.051 0.000 2.447 213 K HA 0.186 4.500 4.320 -0.010 0.000 0.281 213 K C 1.294 177.844 176.600 -0.084 0.000 1.031 213 K CA -0.025 56.207 56.287 -0.092 0.000 1.019 213 K CB 0.542 32.984 32.500 -0.096 0.000 0.918 213 K HN 0.045 nan 8.250 nan 0.000 0.476 214 K N 2.580 122.912 120.400 -0.115 0.000 2.366 214 K HA -0.047 4.267 4.320 -0.010 0.000 0.198 214 K C 0.668 177.276 176.600 0.014 0.000 1.044 214 K CA 0.929 57.184 56.287 -0.054 0.000 0.973 214 K CB -0.006 32.470 32.500 -0.041 0.000 0.767 214 K HN 0.768 nan 8.250 nan 0.000 0.475 215 H N -3.028 116.044 119.070 0.003 0.000 3.014 215 H HA 0.614 5.165 4.556 -0.008 0.000 0.337 215 H C -1.794 173.534 175.328 -0.000 0.000 1.320 215 H CA -1.082 54.970 56.048 0.005 0.000 1.128 215 H CB 1.530 31.299 29.762 0.011 0.000 1.862 215 H HN -0.123 nan 8.280 nan 0.000 0.536 216 A N 2.624 125.589 122.820 0.241 0.000 2.398 216 A HA 0.551 4.865 4.320 -0.010 0.000 0.301 216 A C -1.202 176.468 177.584 0.145 0.000 1.041 216 A CA -0.782 51.344 52.037 0.149 0.000 0.711 216 A CB 1.215 20.245 19.000 0.050 0.000 1.240 216 A HN 0.496 nan 8.150 nan 0.000 0.420 217 I N 3.262 123.912 120.570 0.133 0.000 2.389 217 I HA 0.360 4.524 4.170 -0.010 0.000 0.288 217 I C -0.545 175.610 176.117 0.064 0.000 0.999 217 I CA -0.632 60.708 61.300 0.067 0.000 1.129 217 I CB 1.283 39.305 38.000 0.037 0.000 1.288 217 I HN 0.287 nan 8.210 nan 0.000 0.444 218 V N 5.483 125.430 119.914 0.055 0.000 2.370 218 V HA 0.592 4.706 4.120 -0.010 0.000 0.283 218 V C 0.584 176.711 176.094 0.055 0.000 1.023 218 V CA -0.677 61.671 62.300 0.081 0.000 0.857 218 V CB 1.502 33.375 31.823 0.082 0.000 0.985 218 V HN 0.853 nan 8.190 nan 0.000 0.443 219 A N 6.444 129.303 122.820 0.066 0.000 2.274 219 A HA 0.843 5.157 4.320 -0.010 0.000 0.309 219 A C -0.606 176.988 177.584 0.016 0.000 1.226 219 A CA -0.352 51.705 52.037 0.034 0.000 0.853 219 A CB 0.425 19.449 19.000 0.041 0.000 1.146 219 A HN 0.909 nan 8.150 nan 0.000 0.518 220 I N 2.302 122.858 120.570 -0.022 0.000 2.571 220 I HA 0.331 4.495 4.170 -0.010 0.000 0.289 220 I C -0.274 175.798 176.117 -0.075 0.000 1.115 220 I CA -0.234 61.026 61.300 -0.066 0.000 1.045 220 I CB 2.134 40.066 38.000 -0.114 0.000 1.238 220 I HN 0.620 nan 8.210 nan 0.000 0.424 221 T N 6.364 120.873 114.554 -0.075 0.000 2.930 221 T HA 0.111 4.454 4.350 -0.010 0.000 0.306 221 T C 0.068 174.688 174.700 -0.134 0.000 1.045 221 T CA -0.286 61.763 62.100 -0.086 0.000 1.134 221 T CB 0.422 69.259 68.868 -0.051 0.000 0.961 221 T HN 0.690 nan 8.240 nan 0.000 0.545 222 E N 2.545 122.622 120.200 -0.206 0.000 2.438 222 E HA -0.087 4.257 4.350 -0.010 0.000 0.261 222 E C -0.313 176.086 176.600 -0.336 0.000 1.103 222 E CA -0.614 55.584 56.400 -0.336 0.000 0.959 222 E CB 0.106 29.482 29.700 -0.540 0.000 0.958 222 E HN 0.751 nan 8.360 nan 0.000 0.447 223 H N 0.114 119.126 119.070 -0.097 0.000 2.903 223 H HA -0.171 4.380 4.556 -0.009 0.000 0.285 223 H C 0.284 175.591 175.328 -0.035 0.000 1.231 223 H CA 1.453 57.452 56.048 -0.082 0.000 1.135 223 H CB -1.922 27.739 29.762 -0.167 0.000 1.328 223 H HN 0.681 nan 8.280 nan 0.000 0.388 224 M N -1.193 118.434 119.600 0.045 0.000 2.571 224 M HA 0.180 4.654 4.480 -0.010 0.000 0.259 224 M C 1.012 177.360 176.300 0.079 0.000 1.205 224 M CA 1.265 56.597 55.300 0.053 0.000 1.138 224 M CB 1.112 33.699 32.600 -0.021 0.000 1.329 224 M HN 0.488 nan 8.290 nan 0.000 0.503 225 C N -2.673 116.659 119.300 0.054 0.000 3.211 225 C HA 0.493 4.947 4.460 -0.010 0.000 0.350 225 C C -1.614 173.403 174.990 0.045 0.000 1.413 225 C CA -1.580 57.480 59.018 0.070 0.000 1.203 225 C CB 0.707 28.517 27.740 0.115 0.000 1.506 225 C HN 0.354 nan 8.230 nan 0.000 0.448 226 D N 0.606 121.034 120.400 0.047 0.000 2.359 226 D HA 0.433 5.067 4.640 -0.010 0.000 0.230 226 D C 1.320 177.645 176.300 0.042 0.000 1.118 226 D CA 0.053 54.076 54.000 0.038 0.000 0.844 226 D CB 1.602 42.424 40.800 0.037 0.000 1.059 226 D HN 1.225 nan 8.370 nan 0.000 0.493 227 V N 1.589 121.519 119.914 0.027 0.000 2.568 227 V HA -0.158 3.956 4.120 -0.010 0.000 0.253 227 V C 1.279 177.404 176.094 0.052 0.000 1.072 227 V CA 1.520 63.839 62.300 0.032 0.000 1.084 227 V CB -0.362 31.465 31.823 0.008 0.000 0.676 227 V HN 0.446 nan 8.190 nan 0.000 0.469 228 D N 0.617 121.045 120.400 0.047 0.000 2.103 228 D HA -0.132 4.502 4.640 -0.010 0.000 0.199 228 D C 2.231 178.587 176.300 0.094 0.000 0.978 228 D CA 1.802 55.837 54.000 0.058 0.000 0.829 228 D CB -0.047 40.775 40.800 0.036 0.000 0.981 228 D HN 0.663 nan 8.370 nan 0.000 0.464 229 E N 0.573 120.824 120.200 0.084 0.000 2.038 229 E HA -0.176 4.168 4.350 -0.010 0.000 0.195 229 E C 2.208 178.913 176.600 0.176 0.000 1.000 229 E CA 0.466 56.935 56.400 0.115 0.000 0.803 229 E CB -0.143 29.600 29.700 0.072 0.000 0.750 229 E HN 0.070 nan 8.360 nan 0.000 0.448 230 L N 0.910 122.220 121.223 0.144 0.000 2.079 230 L HA -0.174 4.160 4.340 -0.010 0.000 0.210 230 L C 2.194 179.190 176.870 0.211 0.000 1.081 230 L CA 1.845 56.800 54.840 0.190 0.000 0.752 230 L CB -0.413 41.737 42.059 0.151 0.000 0.896 230 L HN 0.065 nan 8.230 nan 0.000 0.433 231 A N -1.739 121.173 122.820 0.152 0.000 1.898 231 A HA -0.262 4.052 4.320 -0.010 0.000 0.216 231 A C 2.375 180.037 177.584 0.129 0.000 1.181 231 A CA 1.598 53.705 52.037 0.117 0.000 0.620 231 A CB -1.010 18.041 19.000 0.084 0.000 0.819 231 A HN 0.692 nan 8.150 nan 0.000 0.442 232 H N -1.692 117.433 119.070 0.092 0.000 2.321 232 H HA -0.191 4.358 4.556 -0.011 0.000 0.300 232 H C 1.986 177.379 175.328 0.110 0.000 1.087 232 H CA 2.165 58.263 56.048 0.082 0.000 1.319 232 H CB -0.384 29.424 29.762 0.076 0.000 1.379 232 H HN 0.462 nan 8.280 nan 0.000 0.501 233 F N 1.527 121.454 119.950 -0.038 0.000 2.091 233 F HA -0.223 4.298 4.527 -0.011 0.000 0.299 233 F C 2.505 178.242 175.800 -0.104 0.000 1.103 233 F CA 1.641 59.599 58.000 -0.070 0.000 1.228 233 F CB -0.685 38.321 39.000 0.009 0.000 0.984 233 F HN 0.111 nan 8.300 nan 0.000 0.477 234 I N -0.093 120.416 120.570 -0.101 0.000 2.252 234 I HA -0.261 3.903 4.170 -0.010 0.000 0.245 234 I C 2.435 178.417 176.117 -0.225 0.000 1.102 234 I CA 1.688 62.866 61.300 -0.203 0.000 1.385 234 I CB -0.622 37.361 38.000 -0.029 0.000 1.064 234 I HN 0.227 nan 8.210 nan 0.000 0.414 235 E N 0.818 120.910 120.200 -0.181 0.000 2.077 235 E HA -0.200 4.144 4.350 -0.010 0.000 0.193 235 E C 2.379 178.847 176.600 -0.221 0.000 0.989 235 E CA 1.332 57.632 56.400 -0.167 0.000 0.800 235 E CB 0.226 29.849 29.700 -0.129 0.000 0.746 235 E HN 0.212 nan 8.360 nan 0.000 0.452 236 K N 0.483 120.688 120.400 -0.324 0.000 1.985 236 K HA -0.113 4.201 4.320 -0.010 0.000 0.210 236 K C 1.963 178.409 176.600 -0.257 0.000 1.047 236 K CA 1.480 57.588 56.287 -0.297 0.000 0.932 236 K CB -0.595 31.704 32.500 -0.334 0.000 0.716 236 K HN 0.273 nan 8.250 nan 0.000 0.439 237 E N 0.229 120.210 120.200 -0.365 0.000 2.409 237 E HA -0.064 4.280 4.350 -0.010 0.000 0.198 237 E C 1.795 178.248 176.600 -0.245 0.000 1.024 237 E CA 1.616 57.807 56.400 -0.350 0.000 0.861 237 E CB -0.039 29.313 29.700 -0.581 0.000 0.788 237 E HN 0.757 nan 8.360 nan 0.000 0.521 238 T N -5.088 109.342 114.554 -0.208 0.000 2.986 238 T HA 0.326 4.670 4.350 -0.010 0.000 0.264 238 T C 1.503 176.142 174.700 -0.101 0.000 0.964 238 T CA 0.714 62.729 62.100 -0.142 0.000 0.895 238 T CB 0.723 69.513 68.868 -0.129 0.000 1.163 238 T HN 0.141 nan 8.240 nan 0.000 0.517 239 G N 1.871 110.608 108.800 -0.104 0.000 2.184 239 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.264 239 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.264 239 G C 0.130 174.998 174.900 -0.053 0.000 0.975 239 G CA 0.197 45.254 45.100 -0.072 0.000 0.642 239 G HN 0.712 nan 8.290 nan 0.000 0.536 240 R N 1.241 121.707 120.500 -0.057 0.000 2.338 240 R HA 0.401 4.735 4.340 -0.010 0.000 0.317 240 R C 0.390 176.672 176.300 -0.030 0.000 0.968 240 R CA -0.445 55.636 56.100 -0.032 0.000 0.849 240 R CB 0.722 31.009 30.300 -0.022 0.000 1.128 240 R HN 0.667 nan 8.270 nan 0.000 0.448 241 E N 1.953 122.145 120.200 -0.013 0.000 2.417 241 E HA 0.051 4.395 4.350 -0.010 0.000 0.261 241 E C -0.734 175.863 176.600 -0.004 0.000 1.000 241 E CA 0.112 56.506 56.400 -0.010 0.000 0.919 241 E CB 0.577 30.272 29.700 -0.007 0.000 0.955 241 E HN 0.268 nan 8.360 nan 0.000 0.455 242 T N 3.578 118.130 114.554 -0.004 0.000 2.895 242 T HA 0.507 4.851 4.350 -0.010 0.000 0.283 242 T C -0.223 174.483 174.700 0.010 0.000 1.014 242 T CA -1.054 61.050 62.100 0.006 0.000 1.037 242 T CB 1.063 69.935 68.868 0.007 0.000 1.006 242 T HN 0.301 nan 8.240 nan 0.000 0.468 243 R N 1.112 121.617 120.500 0.009 0.000 2.533 243 R HA 0.668 5.002 4.340 -0.010 0.000 0.288 243 R C -1.047 175.256 176.300 0.006 0.000 1.039 243 R CA -0.659 55.443 56.100 0.004 0.000 0.909 243 R CB 1.908 32.201 30.300 -0.011 0.000 1.195 243 R HN 0.784 nan 8.270 nan 0.000 0.438 244 A N 1.872 124.698 122.820 0.010 0.000 2.301 244 A HA 0.715 5.029 4.320 -0.010 0.000 0.312 244 A C -0.436 177.147 177.584 -0.002 0.000 1.182 244 A CA -0.289 51.753 52.037 0.008 0.000 0.826 244 A CB 0.785 19.796 19.000 0.018 0.000 1.134 244 A HN 0.555 nan 8.150 nan 0.000 0.501 245 T N 1.647 116.196 114.554 -0.009 0.000 2.881 245 T HA 0.478 4.822 4.350 -0.010 0.000 0.291 245 T C -0.798 173.889 174.700 -0.023 0.000 0.990 245 T CA -0.384 61.707 62.100 -0.016 0.000 0.976 245 T CB 1.326 70.182 68.868 -0.020 0.000 0.970 245 T HN 0.400 nan 8.240 nan 0.000 0.438 246 V N 5.155 125.055 119.914 -0.023 0.000 2.293 246 V HA 0.236 4.349 4.120 -0.010 0.000 0.275 246 V C 1.402 177.476 176.094 -0.033 0.000 1.021 246 V CA -0.469 61.810 62.300 -0.034 0.000 0.815 246 V CB 0.620 32.426 31.823 -0.028 0.000 1.025 246 V HN 0.876 nan 8.190 nan 0.000 0.448 247 L N 3.916 125.111 121.223 -0.047 0.000 2.012 247 L HA 0.061 4.395 4.340 -0.010 0.000 0.210 247 L C 1.680 178.524 176.870 -0.043 0.000 1.073 247 L CA 1.745 56.558 54.840 -0.044 0.000 0.748 247 L CB -0.681 41.344 42.059 -0.056 0.000 0.891 247 L HN 0.936 nan 8.230 nan 0.000 0.431 248 G N -0.994 107.760 108.800 -0.077 0.000 2.598 248 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.244 248 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.244 248 G C 0.120 174.931 174.900 -0.148 0.000 1.302 248 G CA 0.504 45.551 45.100 -0.088 0.000 0.903 248 G HN 0.442 nan 8.290 nan 0.000 0.575 249 H N 0.601 119.662 119.070 -0.017 0.000 2.568 249 H HA 0.071 4.620 4.556 -0.011 0.000 0.281 249 H C 2.558 177.880 175.328 -0.009 0.000 1.028 249 H CA 1.439 57.481 56.048 -0.010 0.000 1.199 249 H CB -0.372 29.388 29.762 -0.003 0.000 1.352 249 H HN 0.594 nan 8.280 nan 0.000 0.605 250 I N -1.577 119.024 120.570 0.051 0.000 2.493 250 I HA -0.232 3.932 4.170 -0.010 0.000 0.254 250 I C 1.607 177.725 176.117 0.002 0.000 1.160 250 I CA 1.334 62.650 61.300 0.027 0.000 1.445 250 I CB -0.308 37.698 38.000 0.009 0.000 1.086 250 I HN 0.138 nan 8.210 nan 0.000 0.433 251 Q N 0.804 120.586 119.800 -0.030 0.000 2.226 251 Q HA -0.085 4.249 4.340 -0.010 0.000 0.204 251 Q C 2.116 178.099 176.000 -0.029 0.000 0.975 251 Q CA 1.038 56.811 55.803 -0.050 0.000 0.866 251 Q CB -0.151 28.536 28.738 -0.085 0.000 0.915 251 Q HN 0.519 nan 8.270 nan 0.000 0.440 252 R N -0.092 120.406 120.500 -0.003 0.000 2.210 252 R HA 0.095 4.429 4.340 -0.010 0.000 0.203 252 R C 0.940 177.264 176.300 0.040 0.000 1.010 252 R CA 0.659 56.776 56.100 0.029 0.000 1.008 252 R CB 0.093 30.438 30.300 0.076 0.000 0.923 252 R HN 0.157 nan 8.270 nan 0.000 0.469 253 G N -0.776 108.046 108.800 0.037 0.000 2.552 253 G HA2 0.530 4.484 3.960 -0.010 0.000 0.318 253 G HA3 0.530 4.484 3.960 -0.010 0.000 0.318 253 G C -0.342 174.572 174.900 0.023 0.000 1.240 253 G CA 0.121 45.242 45.100 0.035 0.000 1.002 253 G HN 0.353 nan 8.290 nan 0.000 0.493 254 G N -1.602 107.212 108.800 0.025 0.000 2.663 254 G HA2 0.264 4.217 3.960 -0.010 0.000 0.686 254 G HA3 0.264 4.217 3.960 -0.010 0.000 0.686 254 G C 0.089 175.003 174.900 0.023 0.000 1.288 254 G CA 0.133 45.244 45.100 0.019 0.000 0.836 254 G HN 1.577 nan 8.290 nan 0.000 0.584 255 S N 1.774 117.485 115.700 0.019 0.000 2.533 255 S HA 0.521 4.985 4.470 -0.010 0.000 0.282 255 S C -1.213 173.402 174.600 0.025 0.000 1.304 255 S CA -0.199 58.014 58.200 0.021 0.000 1.063 255 S CB 0.369 63.578 63.200 0.014 0.000 0.881 255 S HN 0.671 nan 8.310 nan 0.000 0.493 256 P HA 0.092 nan 4.420 nan 0.000 0.268 256 P C -0.034 177.290 177.300 0.041 0.000 1.205 256 P CA -0.396 62.732 63.100 0.047 0.000 0.771 256 P CB 0.296 32.032 31.700 0.058 0.000 0.858 257 V N 0.510 120.457 119.914 0.054 0.000 2.953 257 V HA 0.212 4.326 4.120 -0.010 0.000 0.304 257 V C -1.609 174.513 176.094 0.047 0.000 1.073 257 V CA -1.713 60.613 62.300 0.043 0.000 1.064 257 V CB -0.064 31.785 31.823 0.044 0.000 1.047 257 V HN 0.306 nan 8.190 nan 0.000 0.478 258 P HA -0.192 nan 4.420 nan 0.000 0.216 258 P C 1.458 178.755 177.300 -0.006 0.000 1.154 258 P CA 2.054 65.152 63.100 -0.004 0.000 0.865 258 P CB -0.148 31.538 31.700 -0.023 0.000 0.789 259 Y N 0.582 120.801 120.300 -0.134 0.000 2.114 259 Y HA -0.264 4.278 4.550 -0.013 0.000 0.282 259 Y C 2.056 177.928 175.900 -0.047 0.000 1.165 259 Y CA 1.819 59.809 58.100 -0.183 0.000 1.148 259 Y CB -0.649 37.535 38.460 -0.460 0.000 0.972 259 Y HN -0.087 nan 8.280 nan 0.000 0.504 260 D N -0.486 120.044 120.400 0.216 0.000 2.097 260 D HA -0.153 4.481 4.640 -0.010 0.000 0.195 260 D C 2.273 178.619 176.300 0.076 0.000 0.989 260 D CA 1.383 55.495 54.000 0.187 0.000 0.827 260 D CB -0.272 40.643 40.800 0.191 0.000 0.966 260 D HN 0.383 nan 8.370 nan 0.000 0.456 261 R N 0.310 120.836 120.500 0.042 0.000 2.096 261 R HA -0.128 4.206 4.340 -0.010 0.000 0.240 261 R C 2.570 178.860 176.300 -0.017 0.000 1.139 261 R CA 1.059 57.168 56.100 0.015 0.000 0.952 261 R CB -0.453 29.850 30.300 0.005 0.000 0.854 261 R HN 0.285 nan 8.270 nan 0.000 0.436 262 I N 0.414 120.942 120.570 -0.069 0.000 2.286 262 I HA -0.221 3.943 4.170 -0.010 0.000 0.245 262 I C 2.411 178.451 176.117 -0.128 0.000 1.104 262 I CA 0.634 61.865 61.300 -0.115 0.000 1.397 262 I CB -0.224 37.671 38.000 -0.175 0.000 1.072 262 I HN 0.103 nan 8.210 nan 0.000 0.417 263 L N 1.306 122.433 121.223 -0.160 0.000 2.017 263 L HA -0.124 4.210 4.340 -0.010 0.000 0.208 263 L C 2.627 179.503 176.870 0.010 0.000 1.073 263 L CA 2.040 56.823 54.840 -0.095 0.000 0.745 263 L CB -0.626 41.409 42.059 -0.041 0.000 0.894 263 L HN 0.178 nan 8.230 nan 0.000 0.432 264 A N -1.167 121.677 122.820 0.040 0.000 1.883 264 A HA -0.236 4.078 4.320 -0.010 0.000 0.217 264 A C 2.393 180.006 177.584 0.047 0.000 1.186 264 A CA 2.231 54.306 52.037 0.064 0.000 0.624 264 A CB -1.149 17.894 19.000 0.071 0.000 0.822 264 A HN 0.546 nan 8.150 nan 0.000 0.444 265 S N -0.519 115.195 115.700 0.023 0.000 2.353 265 S HA -0.202 4.262 4.470 -0.010 0.000 0.222 265 S C 2.104 176.717 174.600 0.022 0.000 1.035 265 S CA 1.649 59.860 58.200 0.018 0.000 1.025 265 S CB -0.353 62.846 63.200 -0.002 0.000 0.902 265 S HN 0.619 nan 8.310 nan 0.000 0.440 266 R N 0.379 120.880 120.500 0.002 0.000 2.081 266 R HA 0.049 4.383 4.340 -0.010 0.000 0.235 266 R C 2.481 178.810 176.300 0.048 0.000 1.131 266 R CA 1.339 57.439 56.100 -0.000 0.000 0.960 266 R CB -0.325 29.945 30.300 -0.051 0.000 0.856 266 R HN 0.397 nan 8.270 nan 0.000 0.436 267 M N -0.433 119.205 119.600 0.064 0.000 2.132 267 M HA -0.074 4.400 4.480 -0.010 0.000 0.263 267 M C 2.372 178.756 176.300 0.140 0.000 1.065 267 M CA 1.753 57.129 55.300 0.126 0.000 1.122 267 M CB -0.391 32.282 32.600 0.122 0.000 1.365 267 M HN 0.355 nan 8.290 nan 0.000 0.411 268 G N -0.177 108.680 108.800 0.095 0.000 2.418 268 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.217 268 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.217 268 G C 1.564 176.510 174.900 0.077 0.000 1.158 268 G CA 0.994 46.141 45.100 0.077 0.000 0.771 268 G HN 0.546 nan 8.290 nan 0.000 0.545 269 A N -0.365 122.507 122.820 0.087 0.000 1.930 269 A HA 0.018 4.332 4.320 -0.010 0.000 0.217 269 A C 2.212 179.873 177.584 0.129 0.000 1.175 269 A CA 1.559 53.647 52.037 0.086 0.000 0.627 269 A CB -0.551 18.491 19.000 0.071 0.000 0.815 269 A HN 0.447 nan 8.150 nan 0.000 0.443 270 Y N 0.599 120.899 120.300 -0.000 0.000 2.439 270 Y HA 0.099 4.643 4.550 -0.010 0.000 0.292 270 Y C 2.467 178.356 175.900 -0.019 0.000 1.130 270 Y CA 0.380 58.474 58.100 -0.009 0.000 1.254 270 Y CB -0.458 37.996 38.460 -0.009 0.000 1.000 270 Y HN 0.317 nan 8.280 nan 0.000 0.554 271 A N 0.549 123.373 122.820 0.008 0.000 1.858 271 A HA -0.169 4.145 4.320 -0.010 0.000 0.216 271 A C 2.141 179.673 177.584 -0.087 0.000 1.190 271 A CA 1.935 53.928 52.037 -0.073 0.000 0.617 271 A CB -0.937 18.060 19.000 -0.005 0.000 0.827 271 A HN 0.382 nan 8.150 nan 0.000 0.443 272 I N 0.781 121.333 120.570 -0.030 0.000 2.163 272 I HA -0.238 3.926 4.170 -0.010 0.000 0.243 272 I C 1.847 177.943 176.117 -0.035 0.000 1.085 272 I CA 1.828 63.117 61.300 -0.018 0.000 1.347 272 I CB -1.751 36.254 38.000 0.008 0.000 1.044 272 I HN 0.287 nan 8.210 nan 0.000 0.408 273 D N 0.644 121.019 120.400 -0.041 0.000 2.182 273 D HA -0.147 4.487 4.640 -0.010 0.000 0.201 273 D C 2.455 178.702 176.300 -0.090 0.000 0.986 273 D CA 0.858 54.833 54.000 -0.042 0.000 0.847 273 D CB -0.190 40.610 40.800 -0.000 0.000 0.942 273 D HN 0.294 nan 8.370 nan 0.000 0.467 274 L N -0.072 121.027 121.223 -0.206 0.000 2.072 274 L HA -0.091 4.243 4.340 -0.010 0.000 0.205 274 L C 2.484 179.353 176.870 -0.002 0.000 1.079 274 L CA 0.567 55.284 54.840 -0.204 0.000 0.752 274 L CB -0.293 41.479 42.059 -0.479 0.000 0.906 274 L HN 0.081 nan 8.230 nan 0.000 0.436 275 L N -0.368 120.831 121.223 -0.040 0.000 2.017 275 L HA -0.258 4.075 4.340 -0.010 0.000 0.208 275 L C 2.502 179.366 176.870 -0.011 0.000 1.073 275 L CA 1.298 56.130 54.840 -0.013 0.000 0.745 275 L CB -0.401 41.648 42.059 -0.015 0.000 0.894 275 L HN 0.281 nan 8.230 nan 0.000 0.432 276 L N -0.526 120.691 121.223 -0.011 0.000 2.265 276 L HA -0.150 4.184 4.340 -0.010 0.000 0.215 276 L C 2.294 179.154 176.870 -0.016 0.000 1.117 276 L CA 0.824 55.658 54.840 -0.011 0.000 0.782 276 L CB -0.554 41.503 42.059 -0.004 0.000 0.914 276 L HN 0.239 nan 8.230 nan 0.000 0.441 277 A N -0.744 122.078 122.820 0.004 0.000 2.307 277 A HA 0.399 4.713 4.320 -0.010 0.000 0.218 277 A C 1.668 179.135 177.584 -0.195 0.000 1.228 277 A CA 0.610 52.630 52.037 -0.028 0.000 0.857 277 A CB -0.178 18.886 19.000 0.107 0.000 0.897 277 A HN 0.487 nan 8.150 nan 0.000 0.495 278 G N -1.927 106.780 108.800 -0.155 0.000 2.175 278 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.244 278 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.244 278 G C 0.072 174.817 174.900 -0.259 0.000 0.982 278 G CA 0.249 45.220 45.100 -0.215 0.000 0.641 278 G HN 0.449 nan 8.290 nan 0.000 0.527 279 Y N 0.691 120.916 120.300 -0.124 0.000 2.357 279 Y HA 0.461 5.005 4.550 -0.009 0.000 0.340 279 Y C 1.221 177.055 175.900 -0.110 0.000 1.260 279 Y CA 0.821 58.833 58.100 -0.147 0.000 1.425 279 Y CB 1.120 39.410 38.460 -0.283 0.000 1.326 279 Y HN 0.461 nan 8.280 nan 0.000 0.580 280 G N -1.238 107.616 108.800 0.089 0.000 2.720 280 G HA2 0.446 4.400 3.960 -0.010 0.000 0.295 280 G HA3 0.446 4.400 3.960 -0.010 0.000 0.295 280 G C -0.082 174.850 174.900 0.053 0.000 1.437 280 G CA -0.456 44.673 45.100 0.048 0.000 0.886 280 G HN 1.104 nan 8.290 nan 0.000 0.509 281 G N 0.459 109.284 108.800 0.041 0.000 2.338 281 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.296 281 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.296 281 G C 0.270 175.179 174.900 0.016 0.000 1.040 281 G CA 0.553 45.674 45.100 0.035 0.000 1.004 281 G HN 0.642 nan 8.290 nan 0.000 0.509 282 R N -1.049 119.433 120.500 -0.029 0.000 2.854 282 R HA 0.739 5.073 4.340 -0.010 0.000 0.271 282 R C 0.297 176.508 176.300 -0.149 0.000 0.996 282 R CA -0.377 55.696 56.100 -0.044 0.000 0.961 282 R CB 1.029 31.280 30.300 -0.083 0.000 1.182 282 R HN 0.767 nan 8.270 nan 0.000 0.479 283 C N -0.879 118.343 119.300 -0.131 0.000 2.408 283 C HA 0.701 5.155 4.460 -0.010 0.000 0.321 283 C C 0.524 175.494 174.990 -0.033 0.000 1.245 283 C CA -1.048 57.806 59.018 -0.273 0.000 1.523 283 C CB 0.720 28.157 27.740 -0.506 0.000 2.178 283 C HN 0.465 nan 8.230 nan 0.000 0.488 284 V N 3.302 123.221 119.914 0.008 0.000 2.732 284 V HA 0.824 4.938 4.120 -0.010 0.000 0.297 284 V C 0.971 177.162 176.094 0.161 0.000 1.060 284 V CA 1.095 63.466 62.300 0.119 0.000 1.038 284 V CB 1.242 33.169 31.823 0.174 0.000 1.003 284 V HN 1.361 nan 8.190 nan 0.000 0.481 285 G N 2.574 111.459 108.800 0.142 0.000 2.649 285 G HA2 0.655 4.609 3.960 -0.010 0.000 0.290 285 G HA3 0.655 4.609 3.960 -0.010 0.000 0.290 285 G C -1.769 173.190 174.900 0.098 0.000 1.426 285 G CA -0.556 44.637 45.100 0.156 0.000 0.794 285 G HN 0.688 nan 8.290 nan 0.000 0.483 286 I N 0.483 121.122 120.570 0.114 0.000 2.439 286 I HA 0.470 4.634 4.170 -0.010 0.000 0.283 286 I C -0.987 175.176 176.117 0.077 0.000 1.023 286 I CA -0.595 60.760 61.300 0.092 0.000 1.100 286 I CB 1.457 39.549 38.000 0.152 0.000 1.238 286 I HN 0.427 nan 8.210 nan 0.000 0.445 287 Q N 5.643 125.472 119.800 0.048 0.000 2.321 287 Q HA 0.366 4.699 4.340 -0.010 0.000 0.270 287 Q C -0.478 175.540 176.000 0.029 0.000 1.032 287 Q CA -0.796 55.027 55.803 0.032 0.000 0.784 287 Q CB 1.864 30.630 28.738 0.046 0.000 1.264 287 Q HN 0.717 nan 8.270 nan 0.000 0.448 288 N N 2.833 121.552 118.700 0.031 0.000 2.699 288 N HA -0.235 4.499 4.740 -0.010 0.000 0.256 288 N C -0.697 174.842 175.510 0.049 0.000 0.993 288 N CA 0.771 53.846 53.050 0.042 0.000 0.759 288 N CB -0.484 38.018 38.487 0.025 0.000 0.906 288 N HN 0.706 nan 8.380 nan 0.000 0.541 289 E N -2.952 117.295 120.200 0.078 0.000 3.370 289 E HA -0.271 4.073 4.350 -0.010 0.000 0.291 289 E C -0.593 176.020 176.600 0.021 0.000 0.916 289 E CA 1.228 57.673 56.400 0.076 0.000 0.981 289 E CB -0.652 29.091 29.700 0.071 0.000 1.498 289 E HN 0.634 nan 8.360 nan 0.000 0.452 290 Q N -0.025 119.775 119.800 0.001 0.000 2.309 290 Q HA 0.493 4.827 4.340 -0.010 0.000 0.264 290 Q C 0.565 176.514 176.000 -0.085 0.000 1.008 290 Q CA -0.584 55.190 55.803 -0.048 0.000 0.853 290 Q CB 1.536 30.250 28.738 -0.041 0.000 1.314 290 Q HN 0.163 nan 8.270 nan 0.000 0.448 291 L N 2.703 123.813 121.223 -0.189 0.000 2.319 291 L HA 0.376 4.710 4.340 -0.010 0.000 0.280 291 L C 0.320 177.048 176.870 -0.236 0.000 1.099 291 L CA -0.593 54.057 54.840 -0.315 0.000 0.828 291 L CB 0.588 42.223 42.059 -0.706 0.000 1.150 291 L HN 0.395 nan 8.230 nan 0.000 0.442 292 V N 0.536 120.394 119.914 -0.094 0.000 3.074 292 V HA 0.722 4.836 4.120 -0.010 0.000 0.314 292 V C -1.056 174.989 176.094 -0.082 0.000 1.117 292 V CA -0.798 61.435 62.300 -0.112 0.000 1.014 292 V CB 1.990 33.694 31.823 -0.199 0.000 1.057 292 V HN 0.894 nan 8.190 nan 0.000 0.438 293 H N -0.116 118.772 119.070 -0.303 0.000 2.865 293 H HA 0.835 5.384 4.556 -0.010 0.000 0.362 293 H C -1.106 173.930 175.328 -0.487 0.000 1.114 293 H CA -0.637 55.195 56.048 -0.360 0.000 1.208 293 H CB 1.670 31.247 29.762 -0.308 0.000 1.727 293 H HN 0.924 nan 8.280 nan 0.000 0.534 294 H N 1.414 120.518 119.070 0.055 0.000 2.865 294 H HA 0.205 4.755 4.556 -0.011 0.000 0.372 294 H C -0.811 174.550 175.328 0.056 0.000 1.173 294 H CA -0.921 55.142 56.048 0.025 0.000 1.147 294 H CB 2.200 31.965 29.762 0.004 0.000 1.805 294 H HN 0.817 nan 8.280 nan 0.000 0.553 295 D N 1.435 121.957 120.400 0.203 0.000 2.425 295 D HA -0.009 4.625 4.640 -0.010 0.000 0.247 295 D C 1.214 177.577 176.300 0.105 0.000 1.147 295 D CA -0.072 54.005 54.000 0.128 0.000 0.879 295 D CB 0.905 41.771 40.800 0.110 0.000 1.179 295 D HN 0.467 nan 8.370 nan 0.000 0.456 296 I N 4.085 124.693 120.570 0.064 0.000 2.163 296 I HA -0.323 3.841 4.170 -0.010 0.000 0.243 296 I C 2.325 178.492 176.117 0.083 0.000 1.085 296 I CA 0.935 62.269 61.300 0.057 0.000 1.347 296 I CB -0.141 37.878 38.000 0.032 0.000 1.044 296 I HN 0.543 nan 8.210 nan 0.000 0.408 297 I N 0.537 121.150 120.570 0.070 0.000 2.163 297 I HA -0.334 3.830 4.170 -0.010 0.000 0.243 297 I C 2.313 178.458 176.117 0.046 0.000 1.085 297 I CA 1.656 62.991 61.300 0.059 0.000 1.347 297 I CB -0.503 37.526 38.000 0.049 0.000 1.044 297 I HN 0.263 nan 8.210 nan 0.000 0.408 298 D N 0.953 121.381 120.400 0.046 0.000 2.103 298 D HA -0.232 4.402 4.640 -0.010 0.000 0.190 298 D C 2.164 178.462 176.300 -0.003 0.000 0.997 298 D CA 1.979 55.995 54.000 0.026 0.000 0.833 298 D CB -0.073 40.752 40.800 0.041 0.000 0.961 298 D HN 0.318 nan 8.370 nan 0.000 0.447 299 A N 0.262 123.081 122.820 -0.002 0.000 1.851 299 A HA -0.167 4.147 4.320 -0.010 0.000 0.216 299 A C 2.586 180.171 177.584 0.001 0.000 1.195 299 A CA 1.723 53.730 52.037 -0.049 0.000 0.622 299 A CB -0.967 18.024 19.000 -0.014 0.000 0.831 299 A HN 0.386 nan 8.150 nan 0.000 0.444 300 I N -0.476 120.126 120.570 0.053 0.000 2.076 300 I HA -0.245 3.919 4.170 -0.010 0.000 0.237 300 I C 2.489 178.618 176.117 0.020 0.000 1.059 300 I CA 1.758 63.090 61.300 0.052 0.000 1.317 300 I CB -0.514 37.537 38.000 0.086 0.000 1.037 300 I HN 0.396 nan 8.210 nan 0.000 0.398 301 E N 0.356 120.566 120.200 0.017 0.000 2.285 301 E HA -0.104 4.240 4.350 -0.010 0.000 0.194 301 E C 1.135 177.731 176.600 -0.006 0.000 0.997 301 E CA 0.782 57.185 56.400 0.005 0.000 0.845 301 E CB -0.161 29.545 29.700 0.009 0.000 0.782 301 E HN 0.470 nan 8.360 nan 0.000 0.491 302 N N -0.442 118.251 118.700 -0.012 0.000 2.220 302 N HA 0.140 4.874 4.740 -0.010 0.000 0.195 302 N C -0.029 175.458 175.510 -0.037 0.000 1.123 302 N CA 0.247 53.284 53.050 -0.021 0.000 0.874 302 N CB 0.607 39.084 38.487 -0.018 0.000 0.995 302 N HN 0.071 nan 8.380 nan 0.000 0.498 303 M N 0.337 119.909 119.600 -0.047 0.000 2.436 303 M HA 0.499 4.973 4.480 -0.010 0.000 0.331 303 M C 0.135 176.407 176.300 -0.048 0.000 1.135 303 M CA -0.750 54.513 55.300 -0.063 0.000 0.987 303 M CB 1.672 34.210 32.600 -0.104 0.000 1.687 303 M HN -0.161 nan 8.290 nan 0.000 0.445 304 K N 1.591 121.962 120.400 -0.048 0.000 2.164 304 K HA 0.565 4.879 4.320 -0.010 0.000 0.258 304 K C -0.694 175.878 176.600 -0.045 0.000 0.951 304 K CA -0.852 55.411 56.287 -0.039 0.000 0.844 304 K CB 1.397 33.877 32.500 -0.033 0.000 1.099 304 K HN 0.848 nan 8.250 nan 0.000 0.435 305 R N 3.664 124.141 120.500 -0.038 0.000 2.242 305 R HA 0.207 4.541 4.340 -0.010 0.000 0.334 305 R C -1.825 174.452 176.300 -0.037 0.000 1.071 305 R CA -1.086 54.987 56.100 -0.045 0.000 0.922 305 R CB 0.309 30.590 30.300 -0.032 0.000 1.023 305 R HN 0.664 nan 8.270 nan 0.000 0.458 306 P HA 0.013 nan 4.420 nan 0.000 0.274 306 P C -1.126 176.137 177.300 -0.062 0.000 1.231 306 P CA -0.191 62.870 63.100 -0.064 0.000 0.790 306 P CB 0.551 32.186 31.700 -0.109 0.000 0.951 307 F N 2.429 122.274 119.950 -0.176 0.000 2.410 307 F HA 0.233 4.754 4.527 -0.009 0.000 0.349 307 F C 0.869 176.490 175.800 -0.297 0.000 1.117 307 F CA -0.860 57.017 58.000 -0.205 0.000 1.104 307 F CB 1.157 40.075 39.000 -0.136 0.000 1.122 307 F HN 0.034 nan 8.300 nan 0.000 0.483 308 K N 5.674 125.291 120.400 -1.304 0.000 2.715 308 K HA 0.112 4.426 4.320 -0.010 0.000 0.248 308 K C 1.240 177.034 176.600 -1.344 0.000 1.276 308 K CA 0.327 55.771 56.287 -1.405 0.000 1.209 308 K CB -0.237 31.062 32.500 -2.001 0.000 1.509 308 K HN 0.992 nan 8.250 nan 0.000 0.261 309 G N 1.972 110.187 108.800 -0.975 0.000 2.440 309 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.218 309 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.218 309 G C 1.150 175.931 174.900 -0.200 0.000 1.154 309 G CA 1.025 45.892 45.100 -0.389 0.000 0.767 309 G HN 0.596 nan 8.290 nan 0.000 0.552 310 D N -0.809 119.474 120.400 -0.194 0.000 2.218 310 D HA -0.153 4.481 4.640 -0.010 0.000 0.204 310 D C 1.817 178.176 176.300 0.099 0.000 0.976 310 D CA 0.857 54.841 54.000 -0.027 0.000 0.853 310 D CB -0.320 40.485 40.800 0.008 0.000 0.939 310 D HN 0.449 nan 8.370 nan 0.000 0.481 311 W N 0.196 121.404 121.300 -0.154 0.000 2.576 311 W HA 0.241 4.898 4.660 -0.005 0.000 0.270 311 W C 1.839 178.288 176.519 -0.117 0.000 1.255 311 W CA -0.491 56.780 57.345 -0.124 0.000 1.314 311 W CB -1.179 28.208 29.460 -0.121 0.000 1.101 311 W HN 0.109 nan 8.180 nan 0.000 0.595 312 L N 1.082 122.334 121.223 0.049 0.000 2.109 312 L HA -0.108 4.226 4.340 -0.010 0.000 0.207 312 L C 1.634 178.500 176.870 -0.005 0.000 1.086 312 L CA 2.079 56.940 54.840 0.036 0.000 0.760 312 L CB -0.869 41.245 42.059 0.091 0.000 0.910 312 L HN -0.275 nan 8.230 nan 0.000 0.437 313 D N -1.382 119.020 120.400 0.002 0.000 2.117 313 D HA -0.233 4.401 4.640 -0.010 0.000 0.197 313 D C 2.389 178.656 176.300 -0.055 0.000 0.987 313 D CA 1.481 55.469 54.000 -0.021 0.000 0.829 313 D CB -0.431 40.370 40.800 0.001 0.000 0.961 313 D HN 0.528 nan 8.370 nan 0.000 0.460 314 C N 0.540 119.825 119.300 -0.024 0.000 2.446 314 C HA 0.045 4.499 4.460 -0.010 0.000 0.277 314 C C 2.811 177.737 174.990 -0.106 0.000 1.275 314 C CA 1.247 60.241 59.018 -0.040 0.000 1.727 314 C CB -1.145 26.599 27.740 0.006 0.000 2.010 314 C HN 0.320 nan 8.230 nan 0.000 0.486 315 A N 0.743 123.498 122.820 -0.110 0.000 1.873 315 A HA -0.242 4.072 4.320 -0.010 0.000 0.218 315 A C 2.229 179.460 177.584 -0.588 0.000 1.193 315 A CA 2.191 54.114 52.037 -0.191 0.000 0.629 315 A CB -0.736 18.219 19.000 -0.076 0.000 0.826 315 A HN 0.777 nan 8.150 nan 0.000 0.447 316 K N -0.450 119.560 120.400 -0.649 0.000 2.147 316 K HA -0.113 4.201 4.320 -0.010 0.000 0.205 316 K C 1.981 178.229 176.600 -0.586 0.000 1.049 316 K CA 1.489 57.224 56.287 -0.920 0.000 0.936 316 K CB -0.130 32.142 32.500 -0.380 0.000 0.722 316 K HN 0.443 nan 8.250 nan 0.000 0.446 317 K N 0.524 120.736 120.400 -0.313 0.000 2.228 317 K HA 0.023 4.337 4.320 -0.010 0.000 0.202 317 K C 1.488 178.024 176.600 -0.107 0.000 1.051 317 K CA 0.681 56.876 56.287 -0.153 0.000 0.960 317 K CB 0.195 32.643 32.500 -0.086 0.000 0.743 317 K HN 0.121 nan 8.250 nan 0.000 0.458 318 L N 0.891 122.035 121.223 -0.131 0.000 2.628 318 L HA 0.132 4.466 4.340 -0.010 0.000 0.229 318 L C 0.264 177.189 176.870 0.090 0.000 1.137 318 L CA -0.408 54.419 54.840 -0.021 0.000 0.909 318 L CB -0.347 41.700 42.059 -0.020 0.000 1.137 318 L HN 0.007 nan 8.230 nan 0.000 0.470 319 Y N 0.000 120.314 120.300 0.023 0.000 2.660 319 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 319 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 319 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 319 Y HN 0.000 nan 8.280 nan 0.000 0.758