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 2ft3_1_A DATA FIRST_RESID 25 DATA SEQUENCE AMcPFGcHcH LRVVQcSDLG LKAVPKEISP DTTLLDLQNN DISELRKDDF DATA SEQUENCE KGLQHLYALV LVNNKISKIH EKAFSPLRKL QKLYISKNHL VEIPPNLPSS DATA SEQUENCE LVELRIHDNR IRKVPKGVFS GLRNMNCIEM GGNPLENSGF EPGAFDGLKL DATA SEQUENCE NYLRISEAKL TGIPKDLPET LNELHLDHNK IQAIELEDLL RYSKLYRLGL DATA SEQUENCE GHNQIRMIEN GSLSFLPTLR ELHLDNNKLS RVPAGLPDLK LLQVVYLHTN DATA SEQUENCE NITKVGVNDF cPVGFGVKRA YYNGISLFNN PVPYWEVQPA TFRcVTDRLA DATA SEQUENCE IQF 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.599 177.584 0.025 0.000 1.274 25 A CA 0.000 52.050 52.037 0.022 0.000 0.836 25 A CB 0.000 19.013 19.000 0.021 0.000 0.831 26 M N 0.589 120.202 119.600 0.023 0.000 1.797 26 M HA 0.021 4.502 4.480 0.001 0.000 0.152 26 M C 1.121 177.439 176.300 0.030 0.000 1.187 26 M CA 0.992 56.306 55.300 0.022 0.000 0.684 26 M CB 0.043 32.654 32.600 0.018 0.000 0.992 26 M HN 1.057 nan 8.290 nan 0.000 0.271 27 c N -0.686 117.932 118.600 0.030 0.000 2.358 27 c HA 0.738 5.309 4.570 0.001 0.000 0.354 27 c C -2.248 171.877 174.090 0.060 0.000 1.183 27 c CA -2.091 54.264 56.329 0.042 0.000 2.150 27 c CB 0.171 42.706 42.510 0.041 0.000 2.361 27 c HN 0.514 nan 8.230 nan 0.000 0.535 28 P HA 0.018 nan 4.420 nan 0.000 0.270 28 P C 0.603 177.986 177.300 0.138 0.000 1.216 28 P CA 0.092 63.252 63.100 0.100 0.000 0.788 28 P CB 0.233 31.980 31.700 0.078 0.000 0.883 29 F N 1.336 121.296 119.950 0.016 0.000 2.011 29 F HA -0.244 4.283 4.527 0.001 0.000 0.296 29 F C 2.355 178.172 175.800 0.027 0.000 1.144 29 F CA 2.451 60.462 58.000 0.018 0.000 1.185 29 F CB -0.827 38.180 39.000 0.012 0.000 0.961 29 F HN 0.411 nan 8.300 nan 0.000 0.485 30 G N -0.452 108.371 108.800 0.038 0.000 2.432 30 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 30 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 30 G C 0.520 175.391 174.900 -0.049 0.000 1.135 30 G CA 0.669 45.730 45.100 -0.064 0.000 0.767 30 G HN 0.436 nan 8.290 nan 0.000 0.550 31 c N 0.533 119.140 118.600 0.012 0.000 2.746 31 c HA 0.378 4.949 4.570 0.001 0.000 0.403 31 c C 0.390 174.524 174.090 0.074 0.000 1.270 31 c CA -0.431 55.928 56.329 0.049 0.000 1.978 31 c CB -0.072 42.476 42.510 0.064 0.000 2.724 31 c HN 0.613 nan 8.230 nan 0.000 0.678 32 H N 0.772 119.832 119.070 -0.018 0.000 2.947 32 H HA 0.572 5.129 4.556 0.002 0.000 0.354 32 H C -0.992 174.347 175.328 0.018 0.000 1.085 32 H CA -0.634 55.404 56.048 -0.017 0.000 1.253 32 H CB 1.283 31.026 29.762 -0.032 0.000 1.757 32 H HN 1.033 nan 8.280 nan 0.000 0.523 33 c N 3.321 121.862 118.600 -0.099 0.000 3.170 33 c HA 0.733 5.304 4.570 0.001 0.000 0.319 33 c C -1.377 172.700 174.090 -0.022 0.000 1.260 33 c CA -0.836 55.519 56.329 0.043 0.000 1.374 33 c CB 1.162 43.712 42.510 0.066 0.000 1.739 33 c HN 1.041 nan 8.230 nan 0.000 0.479 34 H N 1.339 120.377 119.070 -0.053 0.000 3.179 34 H HA 0.557 5.114 4.556 0.001 0.000 0.331 34 H C -0.364 174.957 175.328 -0.012 0.000 1.013 34 H CA -0.837 55.175 56.048 -0.060 0.000 1.430 34 H CB 0.701 30.443 29.762 -0.033 0.000 1.895 34 H HN 1.118 nan 8.280 nan 0.000 0.468 35 L N 5.566 126.644 121.223 -0.241 0.000 3.755 35 L HA -0.362 3.979 4.340 0.001 0.000 0.587 35 L C 0.611 177.413 176.870 -0.113 0.000 1.235 35 L CA 0.946 55.633 54.840 -0.255 0.000 0.876 35 L CB -1.205 40.598 42.059 -0.427 0.000 1.431 35 L HN 0.946 nan 8.230 nan 0.000 0.840 36 R N -3.207 117.264 120.500 -0.049 0.000 3.977 36 R HA -0.192 4.149 4.340 0.001 0.000 0.428 36 R C 0.116 176.430 176.300 0.023 0.000 1.079 36 R CA 1.247 57.341 56.100 -0.010 0.000 1.269 36 R CB -1.753 28.530 30.300 -0.028 0.000 1.856 36 R HN 0.347 nan 8.270 nan 0.000 0.551 37 V N 1.257 121.190 119.914 0.032 0.000 2.427 37 V HA 0.494 4.615 4.120 0.001 0.000 0.286 37 V C 0.508 176.656 176.094 0.090 0.000 1.034 37 V CA -0.685 61.656 62.300 0.068 0.000 0.893 37 V CB 2.089 33.962 31.823 0.083 0.000 0.982 37 V HN -0.039 nan 8.190 nan 0.000 0.452 38 V N 4.151 124.120 119.914 0.092 0.000 2.407 38 V HA 0.426 4.546 4.120 0.001 0.000 0.291 38 V C -0.376 175.780 176.094 0.103 0.000 1.018 38 V CA -0.470 61.889 62.300 0.098 0.000 0.842 38 V CB 1.716 33.591 31.823 0.086 0.000 0.996 38 V HN 0.924 nan 8.190 nan 0.000 0.426 39 Q N 4.140 124.014 119.800 0.123 0.000 2.425 39 Q HA 0.410 4.751 4.340 0.001 0.000 0.254 39 Q C -0.819 175.229 176.000 0.080 0.000 1.032 39 Q CA -0.110 55.752 55.803 0.099 0.000 0.798 39 Q CB 1.018 29.818 28.738 0.103 0.000 1.210 39 Q HN 0.737 nan 8.270 nan 0.000 0.491 40 c N 3.196 121.837 118.600 0.068 0.000 3.094 40 c HA 0.592 5.162 4.570 0.001 0.000 0.262 40 c C -0.380 173.740 174.090 0.050 0.000 1.459 40 c CA -0.479 55.886 56.329 0.059 0.000 1.570 40 c CB -0.786 41.764 42.510 0.066 0.000 2.056 40 c HN 0.725 nan 8.230 nan 0.000 0.499 41 S N 1.085 116.806 115.700 0.036 0.000 2.537 41 S HA 0.486 4.957 4.470 0.001 0.000 0.301 41 S C -0.020 174.595 174.600 0.025 0.000 1.092 41 S CA -0.416 57.804 58.200 0.033 0.000 1.048 41 S CB 1.147 64.364 63.200 0.028 0.000 1.053 41 S HN 0.684 nan 8.310 nan 0.000 0.501 42 D N 0.240 120.657 120.400 0.028 0.000 3.012 42 D HA -0.143 4.497 4.640 0.001 0.000 0.222 42 D C 0.532 176.847 176.300 0.026 0.000 1.167 42 D CA 0.588 54.602 54.000 0.024 0.000 0.854 42 D CB -1.459 39.350 40.800 0.015 0.000 1.107 42 D HN 0.439 nan 8.370 nan 0.000 0.421 43 L N -0.251 120.992 121.223 0.032 0.000 2.418 43 L HA 0.165 4.506 4.340 0.001 0.000 0.218 43 L C 1.609 178.503 176.870 0.040 0.000 1.125 43 L CA 0.819 55.682 54.840 0.039 0.000 0.835 43 L CB -0.049 42.039 42.059 0.049 0.000 0.953 43 L HN 0.273 nan 8.230 nan 0.000 0.454 44 G N 1.749 110.570 108.800 0.035 0.000 2.415 44 G HA2 -0.255 3.706 3.960 0.001 0.000 0.283 44 G HA3 -0.255 3.706 3.960 0.001 0.000 0.283 44 G C -0.258 174.661 174.900 0.031 0.000 1.014 44 G CA -0.259 44.860 45.100 0.031 0.000 1.323 44 G HN 0.162 nan 8.290 nan 0.000 0.502 45 L N 0.842 122.084 121.223 0.032 0.000 2.292 45 L HA 0.295 4.636 4.340 0.001 0.000 0.284 45 L C 1.908 178.786 176.870 0.014 0.000 1.065 45 L CA -0.475 54.381 54.840 0.027 0.000 0.806 45 L CB 1.227 43.304 42.059 0.030 0.000 1.175 45 L HN 0.674 nan 8.230 nan 0.000 0.431 46 K N 2.790 123.193 120.400 0.005 0.000 2.074 46 K HA -0.001 4.319 4.320 0.001 0.000 0.209 46 K C 0.647 177.238 176.600 -0.014 0.000 1.048 46 K CA 1.395 57.678 56.287 -0.006 0.000 0.926 46 K CB -0.026 32.467 32.500 -0.011 0.000 0.713 46 K HN 0.595 nan 8.250 nan 0.000 0.444 47 A N 0.052 122.859 122.820 -0.022 0.000 2.529 47 A HA 0.515 4.836 4.320 0.001 0.000 0.296 47 A C -1.132 176.420 177.584 -0.053 0.000 1.205 47 A CA -0.791 51.222 52.037 -0.040 0.000 0.671 47 A CB 0.994 19.959 19.000 -0.058 0.000 1.301 47 A HN -0.017 nan 8.150 nan 0.000 0.450 48 V N 2.530 122.381 119.914 -0.105 0.000 2.540 48 V HA 0.255 4.376 4.120 0.001 0.000 0.297 48 V C -1.796 174.229 176.094 -0.116 0.000 1.024 48 V CA -0.646 61.570 62.300 -0.139 0.000 1.105 48 V CB -0.379 31.239 31.823 -0.341 0.000 0.938 48 V HN 0.758 nan 8.190 nan 0.000 0.482 49 P HA 0.154 nan 4.420 nan 0.000 0.269 49 P C 0.132 177.402 177.300 -0.050 0.000 1.217 49 P CA -0.246 62.835 63.100 -0.031 0.000 0.783 49 P CB 0.987 32.693 31.700 0.010 0.000 0.898 50 K N -0.217 120.162 120.400 -0.035 0.000 2.356 50 K HA 0.056 4.377 4.320 0.001 0.000 0.195 50 K C 0.346 176.937 176.600 -0.015 0.000 1.037 50 K CA 0.521 56.785 56.287 -0.038 0.000 1.014 50 K CB 0.249 32.727 32.500 -0.036 0.000 0.815 50 K HN 0.357 nan 8.250 nan 0.000 0.507 51 E N 1.572 121.774 120.200 0.004 0.000 1.998 51 E HA 0.216 4.567 4.350 0.001 0.000 0.257 51 E C -0.774 175.841 176.600 0.026 0.000 1.038 51 E CA 0.069 56.479 56.400 0.016 0.000 0.869 51 E CB 0.224 29.941 29.700 0.028 0.000 1.135 51 E HN 0.200 nan 8.360 nan 0.000 0.430 52 I N 1.809 122.395 120.570 0.025 0.000 2.521 52 I HA 0.068 4.238 4.170 0.001 0.000 0.277 52 I C 0.393 176.540 176.117 0.049 0.000 1.054 52 I CA -0.736 60.590 61.300 0.043 0.000 1.117 52 I CB 1.572 39.604 38.000 0.053 0.000 1.217 52 I HN 0.134 nan 8.210 nan 0.000 0.469 53 S N 7.172 122.900 115.700 0.046 0.000 2.715 53 S HA 0.018 4.489 4.470 0.001 0.000 0.318 53 S C -1.493 173.143 174.600 0.060 0.000 1.242 53 S CA -0.266 57.961 58.200 0.046 0.000 1.044 53 S CB 0.713 63.938 63.200 0.040 0.000 0.760 53 S HN 0.403 nan 8.310 nan 0.000 0.501 54 P HA 0.012 nan 4.420 nan 0.000 0.219 54 P C 0.832 178.197 177.300 0.108 0.000 1.150 54 P CA 0.731 63.876 63.100 0.075 0.000 0.814 54 P CB 0.016 31.750 31.700 0.057 0.000 0.787 55 D N -0.897 119.559 120.400 0.094 0.000 2.220 55 D HA -0.124 4.517 4.640 0.001 0.000 0.198 55 D C 0.412 176.762 176.300 0.083 0.000 1.001 55 D CA 1.173 55.226 54.000 0.088 0.000 0.875 55 D CB -1.566 39.256 40.800 0.037 0.000 0.921 55 D HN 0.117 nan 8.370 nan 0.000 0.454 56 T N 0.046 114.650 114.554 0.083 0.000 2.765 56 T HA -0.051 4.300 4.350 0.001 0.000 0.275 56 T C 1.351 176.112 174.700 0.101 0.000 1.007 56 T CA 0.878 63.027 62.100 0.082 0.000 1.175 56 T CB 0.817 69.738 68.868 0.089 0.000 0.993 56 T HN 0.135 nan 8.240 nan 0.000 0.510 57 T N 3.687 118.290 114.554 0.082 0.000 2.980 57 T HA 0.252 4.603 4.350 0.001 0.000 0.239 57 T C 0.409 175.186 174.700 0.129 0.000 1.011 57 T CA 0.199 62.364 62.100 0.108 0.000 1.171 57 T CB 0.113 69.019 68.868 0.063 0.000 0.873 57 T HN 0.256 nan 8.240 nan 0.000 0.431 58 L N 1.935 123.220 121.223 0.102 0.000 2.325 58 L HA 0.583 4.924 4.340 0.001 0.000 0.278 58 L C -0.688 176.222 176.870 0.066 0.000 1.023 58 L CA -0.451 54.434 54.840 0.076 0.000 0.811 58 L CB 1.939 44.045 42.059 0.078 0.000 1.249 58 L HN 0.246 nan 8.230 nan 0.000 0.431 59 L N 3.351 124.604 121.223 0.050 0.000 2.401 59 L HA 0.373 4.714 4.340 0.001 0.000 0.263 59 L C -1.140 175.770 176.870 0.067 0.000 1.004 59 L CA -0.383 54.506 54.840 0.082 0.000 0.881 59 L CB 1.249 43.385 42.059 0.129 0.000 1.219 59 L HN 0.569 nan 8.230 nan 0.000 0.441 60 D N 6.281 126.722 120.400 0.068 0.000 2.441 60 D HA 0.235 4.875 4.640 0.001 0.000 0.221 60 D C -0.220 176.125 176.300 0.075 0.000 1.156 60 D CA -0.119 53.919 54.000 0.064 0.000 0.896 60 D CB 0.472 41.307 40.800 0.058 0.000 1.028 60 D HN 0.519 nan 8.370 nan 0.000 0.509 61 L N 1.728 123.004 121.223 0.088 0.000 2.495 61 L HA 0.508 4.849 4.340 0.001 0.000 0.248 61 L C -0.583 176.338 176.870 0.084 0.000 1.229 61 L CA -0.882 54.010 54.840 0.086 0.000 0.942 61 L CB 0.923 43.040 42.059 0.096 0.000 1.242 61 L HN 0.075 nan 8.230 nan 0.000 0.484 62 Q N 2.643 122.486 119.800 0.071 0.000 2.241 62 Q HA 0.266 4.607 4.340 0.001 0.000 0.254 62 Q C 0.112 176.144 176.000 0.055 0.000 0.917 62 Q CA -0.273 55.570 55.803 0.067 0.000 0.919 62 Q CB 1.240 30.015 28.738 0.062 0.000 1.237 62 Q HN 0.718 nan 8.270 nan 0.000 0.434 63 N N 2.509 121.243 118.700 0.056 0.000 2.699 63 N HA -0.183 4.558 4.740 0.001 0.000 0.257 63 N C -1.778 173.759 175.510 0.045 0.000 1.077 63 N CA 0.892 53.971 53.050 0.048 0.000 0.702 63 N CB -0.731 37.778 38.487 0.037 0.000 0.886 63 N HN 0.781 nan 8.380 nan 0.000 0.549 64 N N -0.128 118.602 118.700 0.050 0.000 3.379 64 N HA 0.307 5.047 4.740 0.001 0.000 0.350 64 N C -0.855 174.680 175.510 0.041 0.000 1.553 64 N CA -0.554 52.521 53.050 0.043 0.000 0.712 64 N CB 0.548 39.061 38.487 0.044 0.000 1.880 64 N HN 0.186 nan 8.380 nan 0.000 0.648 65 D N 0.823 121.241 120.400 0.030 0.000 2.593 65 D HA 0.320 4.961 4.640 0.001 0.000 0.241 65 D C -0.003 176.303 176.300 0.011 0.000 1.257 65 D CA -0.062 53.950 54.000 0.020 0.000 0.828 65 D CB 0.753 41.559 40.800 0.010 0.000 1.049 65 D HN 0.358 nan 8.370 nan 0.000 0.490 66 I N 1.256 121.839 120.570 0.022 0.000 2.683 66 I HA -0.090 4.080 4.170 0.001 0.000 0.286 66 I C 1.276 177.400 176.117 0.011 0.000 1.175 66 I CA 0.509 61.818 61.300 0.015 0.000 1.429 66 I CB 0.772 38.793 38.000 0.034 0.000 1.371 66 I HN -0.146 nan 8.210 nan 0.000 0.569 67 S N 3.750 119.445 115.700 -0.007 0.000 2.559 67 S HA 0.167 4.638 4.470 0.001 0.000 0.226 67 S C 0.053 174.650 174.600 -0.004 0.000 1.030 67 S CA -0.506 57.682 58.200 -0.019 0.000 0.956 67 S CB 0.081 63.255 63.200 -0.044 0.000 0.900 67 S HN 0.841 nan 8.310 nan 0.000 0.510 68 E N 0.582 120.782 120.200 -0.000 0.000 2.437 68 E HA 0.572 4.922 4.350 0.001 0.000 0.280 68 E C -1.911 174.684 176.600 -0.008 0.000 1.044 68 E CA -1.171 55.231 56.400 0.003 0.000 0.826 68 E CB 0.724 30.421 29.700 -0.005 0.000 1.358 68 E HN -0.126 nan 8.360 nan 0.000 0.459 69 L N 1.254 122.469 121.223 -0.013 0.000 2.356 69 L HA 0.545 4.886 4.340 0.001 0.000 0.277 69 L C -0.119 176.715 176.870 -0.060 0.000 0.996 69 L CA -0.635 54.172 54.840 -0.055 0.000 0.822 69 L CB 1.202 43.239 42.059 -0.037 0.000 1.256 69 L HN 0.614 nan 8.230 nan 0.000 0.413 70 R N 1.620 122.049 120.500 -0.118 0.000 2.474 70 R HA 0.269 4.610 4.340 0.001 0.000 0.295 70 R C 1.015 177.158 176.300 -0.260 0.000 0.980 70 R CA -0.702 55.324 56.100 -0.123 0.000 0.934 70 R CB 2.334 32.560 30.300 -0.123 0.000 1.101 70 R HN 0.547 nan 8.270 nan 0.000 0.469 71 K N 1.447 121.501 120.400 -0.577 0.000 2.108 71 K HA -0.279 4.041 4.320 0.001 0.000 0.219 71 K C 0.172 176.578 176.600 -0.324 0.000 1.054 71 K CA 2.250 58.074 56.287 -0.772 0.000 0.945 71 K CB 0.064 32.015 32.500 -0.916 0.000 0.728 71 K HN 0.539 nan 8.250 nan 0.000 0.462 72 D N -0.055 120.201 120.400 -0.241 0.000 2.402 72 D HA -0.002 4.639 4.640 0.001 0.000 0.216 72 D C 0.681 176.889 176.300 -0.153 0.000 1.128 72 D CA 0.031 53.942 54.000 -0.148 0.000 0.833 72 D CB 0.261 40.990 40.800 -0.119 0.000 0.971 72 D HN 0.231 nan 8.370 nan 0.000 0.503 73 D N 0.023 120.288 120.400 -0.224 0.000 2.149 73 D HA -0.168 4.473 4.640 0.001 0.000 0.194 73 D C 0.904 176.908 176.300 -0.492 0.000 1.001 73 D CA 1.061 54.827 54.000 -0.390 0.000 0.849 73 D CB 0.017 40.495 40.800 -0.538 0.000 0.939 73 D HN 0.255 nan 8.370 nan 0.000 0.449 74 F N -0.116 119.801 119.950 -0.055 0.000 2.647 74 F HA 0.231 4.758 4.527 0.001 0.000 0.300 74 F C 0.719 176.511 175.800 -0.014 0.000 1.106 74 F CA -0.627 57.364 58.000 -0.015 0.000 1.313 74 F CB 0.085 39.095 39.000 0.018 0.000 1.007 74 F HN -0.354 nan 8.300 nan 0.000 0.536 75 K N 1.094 121.539 120.400 0.075 0.000 2.477 75 K HA 0.133 4.454 4.320 0.001 0.000 0.275 75 K C 1.241 177.871 176.600 0.049 0.000 1.054 75 K CA 1.174 57.485 56.287 0.040 0.000 1.135 75 K CB -0.129 32.366 32.500 -0.009 0.000 0.854 75 K HN 0.492 nan 8.250 nan 0.000 0.484 76 G N 3.581 112.407 108.800 0.043 0.000 2.198 76 G HA2 -0.223 3.738 3.960 0.001 0.000 0.257 76 G HA3 -0.223 3.738 3.960 0.001 0.000 0.257 76 G C -0.091 174.835 174.900 0.043 0.000 1.042 76 G CA 0.038 45.155 45.100 0.028 0.000 0.791 76 G HN 0.509 nan 8.290 nan 0.000 0.502 77 L N 0.449 121.716 121.223 0.073 0.000 2.978 77 L HA 0.300 4.641 4.340 0.001 0.000 0.239 77 L C 2.055 178.953 176.870 0.047 0.000 1.293 77 L CA 0.409 55.300 54.840 0.085 0.000 1.085 77 L CB 0.195 42.342 42.059 0.146 0.000 1.432 77 L HN 0.455 nan 8.230 nan 0.000 0.512 78 Q N -1.364 118.427 119.800 -0.013 0.000 2.522 78 Q HA -0.206 4.135 4.340 0.001 0.000 0.216 78 Q C 0.746 176.689 176.000 -0.094 0.000 0.986 78 Q CA 1.375 57.131 55.803 -0.079 0.000 0.901 78 Q CB -0.221 28.419 28.738 -0.164 0.000 0.954 78 Q HN 0.669 nan 8.270 nan 0.000 0.502 79 H N -0.948 118.144 119.070 0.037 0.000 2.652 79 H HA 0.137 4.694 4.556 0.001 0.000 0.274 79 H C -0.392 174.969 175.328 0.055 0.000 1.021 79 H CA -0.763 55.308 56.048 0.038 0.000 1.187 79 H CB 0.644 30.422 29.762 0.028 0.000 1.505 79 H HN 0.029 nan 8.280 nan 0.000 0.530 80 L N 1.831 123.143 121.223 0.148 0.000 2.562 80 L HA -0.102 4.239 4.340 0.001 0.000 0.271 80 L C 0.742 177.668 176.870 0.094 0.000 1.167 80 L CA 0.514 55.413 54.840 0.099 0.000 0.917 80 L CB -0.117 41.965 42.059 0.039 0.000 1.187 80 L HN 0.273 nan 8.230 nan 0.000 0.482 81 Y N 5.453 125.743 120.300 -0.017 0.000 2.239 81 Y HA 0.509 5.060 4.550 0.001 0.000 0.293 81 Y C 0.574 176.416 175.900 -0.097 0.000 1.126 81 Y CA 0.594 58.666 58.100 -0.046 0.000 1.128 81 Y CB 0.165 38.603 38.460 -0.036 0.000 1.066 81 Y HN 0.539 nan 8.280 nan 0.000 0.516 82 A N 1.539 124.037 122.820 -0.538 0.000 2.291 82 A HA 0.575 4.896 4.320 0.001 0.000 0.311 82 A C -1.952 175.432 177.584 -0.334 0.000 1.224 82 A CA -0.558 51.086 52.037 -0.656 0.000 0.821 82 A CB 0.605 19.159 19.000 -0.744 0.000 1.172 82 A HN 0.452 nan 8.150 nan 0.000 0.494 83 L N 4.166 125.189 121.223 -0.334 0.000 2.298 83 L HA 0.644 4.984 4.340 0.001 0.000 0.284 83 L C -0.972 175.796 176.870 -0.169 0.000 1.013 83 L CA -0.236 54.488 54.840 -0.193 0.000 0.824 83 L CB 1.664 43.598 42.059 -0.208 0.000 1.221 83 L HN 0.368 nan 8.230 nan 0.000 0.418 84 V N 7.223 127.099 119.914 -0.063 0.000 2.348 84 V HA 0.278 4.399 4.120 0.001 0.000 0.270 84 V C 0.751 176.901 176.094 0.095 0.000 1.037 84 V CA -0.171 62.151 62.300 0.036 0.000 0.872 84 V CB 0.929 32.797 31.823 0.075 0.000 1.002 84 V HN 0.791 nan 8.190 nan 0.000 0.464 85 L N 4.500 125.796 121.223 0.121 0.000 2.906 85 L HA 0.256 4.597 4.340 0.001 0.000 0.255 85 L C 0.418 177.364 176.870 0.126 0.000 1.166 85 L CA 0.007 54.931 54.840 0.140 0.000 0.977 85 L CB 0.995 43.160 42.059 0.176 0.000 1.313 85 L HN 0.472 nan 8.230 nan 0.000 0.549 86 V N 0.347 120.333 119.914 0.119 0.000 3.139 86 V HA -0.052 4.069 4.120 0.001 0.000 0.307 86 V C 1.157 177.300 176.094 0.081 0.000 1.095 86 V CA 0.051 62.408 62.300 0.095 0.000 1.160 86 V CB 0.329 32.195 31.823 0.071 0.000 1.003 86 V HN 0.621 nan 8.190 nan 0.000 0.489 87 N N 1.997 120.740 118.700 0.072 0.000 2.740 87 N HA -0.181 4.560 4.740 0.001 0.000 0.248 87 N C -0.225 175.332 175.510 0.079 0.000 1.062 87 N CA 0.794 53.883 53.050 0.066 0.000 0.704 87 N CB -0.929 37.587 38.487 0.049 0.000 0.968 87 N HN 0.885 nan 8.380 nan 0.000 0.547 88 N N 0.127 118.886 118.700 0.098 0.000 3.100 88 N HA 0.422 5.163 4.740 0.001 0.000 0.344 88 N C -0.015 175.580 175.510 0.142 0.000 1.413 88 N CA -0.384 52.727 53.050 0.102 0.000 0.752 88 N CB 0.624 39.169 38.487 0.097 0.000 1.519 88 N HN 0.290 nan 8.380 nan 0.000 0.620 89 K N 0.595 121.064 120.400 0.116 0.000 3.271 89 K HA 0.459 4.780 4.320 0.001 0.000 0.192 89 K C -0.340 176.294 176.600 0.056 0.000 1.108 89 K CA -0.267 56.105 56.287 0.141 0.000 0.902 89 K CB -0.048 32.428 32.500 -0.040 0.000 0.889 89 K HN 0.331 nan 8.250 nan 0.000 0.520 90 I N 1.689 122.329 120.570 0.117 0.000 2.779 90 I HA -0.081 4.090 4.170 0.001 0.000 0.285 90 I C 1.021 177.197 176.117 0.099 0.000 1.134 90 I CA 0.501 61.855 61.300 0.089 0.000 1.398 90 I CB 1.231 39.300 38.000 0.116 0.000 1.404 90 I HN 0.673 nan 8.210 nan 0.000 0.587 91 S N 2.112 117.849 115.700 0.063 0.000 2.391 91 S HA 0.252 4.723 4.470 0.001 0.000 0.275 91 S C 0.059 174.682 174.600 0.039 0.000 1.032 91 S CA -0.629 57.610 58.200 0.064 0.000 1.421 91 S CB 0.196 63.417 63.200 0.035 0.000 1.176 91 S HN 0.528 nan 8.310 nan 0.000 0.615 92 K N 1.256 121.672 120.400 0.027 0.000 2.426 92 K HA 0.668 4.988 4.320 0.001 0.000 0.254 92 K C -1.715 174.896 176.600 0.017 0.000 0.936 92 K CA -0.392 55.903 56.287 0.014 0.000 0.801 92 K CB 2.116 34.616 32.500 -0.001 0.000 1.139 92 K HN 0.252 nan 8.250 nan 0.000 0.424 93 I N 2.652 123.230 120.570 0.013 0.000 2.439 93 I HA 0.147 4.318 4.170 0.001 0.000 0.283 93 I C -0.027 176.089 176.117 -0.002 0.000 1.023 93 I CA -0.955 60.342 61.300 -0.005 0.000 1.100 93 I CB 1.077 39.078 38.000 0.000 0.000 1.238 93 I HN 0.574 nan 8.210 nan 0.000 0.445 94 H N 6.875 125.887 119.070 -0.098 0.000 3.094 94 H HA 0.004 4.560 4.556 0.001 0.000 0.320 94 H C 0.917 176.190 175.328 -0.091 0.000 1.000 94 H CA 1.023 57.021 56.048 -0.083 0.000 1.413 94 H CB 0.971 30.683 29.762 -0.084 0.000 1.405 94 H HN 0.708 nan 8.280 nan 0.000 0.586 95 E N 3.997 124.222 120.200 0.042 0.000 2.095 95 E HA -0.228 4.123 4.350 0.001 0.000 0.212 95 E C 0.653 177.353 176.600 0.168 0.000 1.044 95 E CA 1.233 57.686 56.400 0.089 0.000 0.857 95 E CB 0.103 29.805 29.700 0.004 0.000 0.764 95 E HN 0.472 nan 8.360 nan 0.000 0.462 96 K N 0.162 120.740 120.400 0.296 0.000 2.862 96 K HA 0.256 4.577 4.320 0.001 0.000 0.229 96 K C 0.906 177.494 176.600 -0.020 0.000 1.107 96 K CA 0.109 56.458 56.287 0.102 0.000 1.222 96 K CB 0.606 33.150 32.500 0.073 0.000 1.067 96 K HN 0.115 nan 8.250 nan 0.000 0.464 97 A N 0.041 122.826 122.820 -0.059 0.000 1.855 97 A HA 0.003 4.324 4.320 0.001 0.000 0.213 97 A C 1.679 179.162 177.584 -0.169 0.000 1.195 97 A CA 0.920 52.829 52.037 -0.213 0.000 0.610 97 A CB -0.412 18.321 19.000 -0.444 0.000 0.837 97 A HN 0.320 nan 8.150 nan 0.000 0.444 98 F N 0.513 120.504 119.950 0.068 0.000 2.615 98 F HA -0.017 4.511 4.527 0.001 0.000 0.297 98 F C 2.447 178.238 175.800 -0.016 0.000 1.124 98 F CA 0.540 58.531 58.000 -0.015 0.000 1.451 98 F CB 0.050 39.017 39.000 -0.056 0.000 1.103 98 F HN 0.095 nan 8.300 nan 0.000 0.569 99 S N 0.734 116.519 115.700 0.142 0.000 2.420 99 S HA -0.130 4.341 4.470 0.001 0.000 0.237 99 S C -0.539 174.097 174.600 0.059 0.000 1.023 99 S CA 1.132 59.383 58.200 0.085 0.000 0.991 99 S CB -1.236 62.001 63.200 0.060 0.000 0.792 99 S HN 0.345 nan 8.310 nan 0.000 0.488 100 P HA 0.190 nan 4.420 nan 0.000 0.249 100 P C 0.323 177.648 177.300 0.042 0.000 1.229 100 P CA 0.402 63.531 63.100 0.048 0.000 0.788 100 P CB -0.107 31.632 31.700 0.066 0.000 1.072 101 L N -0.108 121.142 121.223 0.045 0.000 2.737 101 L HA 0.231 4.572 4.340 0.001 0.000 0.236 101 L C 2.328 179.196 176.870 -0.004 0.000 1.219 101 L CA -0.281 54.566 54.840 0.012 0.000 1.021 101 L CB -0.431 41.621 42.059 -0.012 0.000 1.291 101 L HN -0.101 nan 8.230 nan 0.000 0.470 102 R N 0.935 121.434 120.500 -0.002 0.000 2.246 102 R HA -0.280 4.061 4.340 0.001 0.000 0.266 102 R C 1.429 177.733 176.300 0.006 0.000 1.163 102 R CA 1.942 58.039 56.100 -0.005 0.000 0.992 102 R CB 0.057 30.345 30.300 -0.020 0.000 0.895 102 R HN 0.397 nan 8.270 nan 0.000 0.465 103 K N -0.222 120.191 120.400 0.021 0.000 2.355 103 K HA 0.166 4.487 4.320 0.001 0.000 0.198 103 K C 0.192 176.828 176.600 0.060 0.000 1.039 103 K CA -0.401 55.922 56.287 0.060 0.000 1.075 103 K CB 0.287 32.857 32.500 0.117 0.000 0.870 103 K HN 0.058 nan 8.250 nan 0.000 0.540 104 L N 2.447 123.670 121.223 0.001 0.000 2.776 104 L HA -0.181 4.160 4.340 0.001 0.000 0.283 104 L C 0.375 177.182 176.870 -0.105 0.000 1.194 104 L CA 1.532 56.322 54.840 -0.082 0.000 0.947 104 L CB 0.401 42.369 42.059 -0.152 0.000 1.255 104 L HN 0.416 nan 8.230 nan 0.000 0.481 105 Q N 3.640 123.336 119.800 -0.172 0.000 2.353 105 Q HA 0.190 4.531 4.340 0.001 0.000 0.240 105 Q C -0.173 175.640 176.000 -0.311 0.000 0.868 105 Q CA 0.223 55.929 55.803 -0.162 0.000 0.944 105 Q CB 0.967 29.729 28.738 0.040 0.000 1.104 105 Q HN 0.576 nan 8.270 nan 0.000 0.531 106 K N 1.226 121.300 120.400 -0.544 0.000 2.376 106 K HA 0.419 4.739 4.320 0.001 0.000 0.257 106 K C -1.630 174.659 176.600 -0.519 0.000 0.939 106 K CA -0.620 55.331 56.287 -0.560 0.000 0.809 106 K CB 1.964 33.986 32.500 -0.797 0.000 1.121 106 K HN -0.126 nan 8.250 nan 0.000 0.425 107 L N 4.300 125.302 121.223 -0.368 0.000 2.442 107 L HA 0.358 4.698 4.340 0.001 0.000 0.261 107 L C -1.865 174.987 176.870 -0.030 0.000 1.000 107 L CA -0.473 54.205 54.840 -0.270 0.000 0.882 107 L CB 0.564 42.429 42.059 -0.324 0.000 1.207 107 L HN 0.433 nan 8.230 nan 0.000 0.443 108 Y N 6.301 126.543 120.300 -0.096 0.000 2.454 108 Y HA 0.465 5.016 4.550 0.001 0.000 0.345 108 Y C 0.652 176.548 175.900 -0.007 0.000 0.970 108 Y CA -1.394 56.678 58.100 -0.045 0.000 1.204 108 Y CB 0.704 39.138 38.460 -0.043 0.000 1.122 108 Y HN 0.512 nan 8.280 nan 0.000 0.514 109 I N 0.061 120.721 120.570 0.150 0.000 2.934 109 I HA 0.424 4.595 4.170 0.001 0.000 0.312 109 I C -0.131 176.053 176.117 0.112 0.000 1.342 109 I CA -0.351 61.025 61.300 0.128 0.000 0.946 109 I CB 0.213 38.289 38.000 0.127 0.000 2.034 109 I HN 0.169 nan 8.210 nan 0.000 0.604 110 S N 2.016 117.776 115.700 0.099 0.000 2.617 110 S HA 0.326 4.797 4.470 0.001 0.000 0.269 110 S C 0.420 175.069 174.600 0.082 0.000 1.292 110 S CA -0.419 57.834 58.200 0.089 0.000 1.010 110 S CB 0.827 64.055 63.200 0.046 0.000 0.944 110 S HN 0.554 nan 8.310 nan 0.000 0.536 111 K N 1.216 121.665 120.400 0.081 0.000 3.393 111 K HA -0.186 4.135 4.320 0.001 0.000 0.272 111 K C -0.564 176.070 176.600 0.056 0.000 1.004 111 K CA 0.417 56.737 56.287 0.054 0.000 0.764 111 K CB -1.487 31.043 32.500 0.050 0.000 1.373 111 K HN 0.622 nan 8.250 nan 0.000 0.458 112 N N -1.037 117.692 118.700 0.049 0.000 3.038 112 N HA 0.259 5.000 4.740 0.001 0.000 0.307 112 N C -0.230 175.306 175.510 0.043 0.000 1.441 112 N CA -0.828 52.288 53.050 0.110 0.000 0.772 112 N CB 0.871 39.440 38.487 0.135 0.000 1.651 112 N HN 0.172 nan 8.380 nan 0.000 0.593 113 H N 0.262 119.353 119.070 0.036 0.000 2.537 113 H HA 0.341 4.898 4.556 0.001 0.000 0.295 113 H C -0.082 175.260 175.328 0.024 0.000 1.054 113 H CA -0.148 55.915 56.048 0.025 0.000 1.156 113 H CB -0.219 29.555 29.762 0.021 0.000 1.468 113 H HN 0.193 nan 8.280 nan 0.000 0.551 114 L N 1.009 122.299 121.223 0.112 0.000 2.529 114 L HA -0.067 4.274 4.340 0.001 0.000 0.287 114 L C 0.946 177.845 176.870 0.047 0.000 1.241 114 L CA 0.275 55.163 54.840 0.079 0.000 0.857 114 L CB 0.643 42.746 42.059 0.073 0.000 1.113 114 L HN 0.259 nan 8.230 nan 0.000 0.504 115 V N -1.501 118.434 119.914 0.036 0.000 3.252 115 V HA 0.444 4.565 4.120 0.001 0.000 0.320 115 V C -0.360 175.734 176.094 -0.000 0.000 1.459 115 V CA -0.186 62.123 62.300 0.015 0.000 1.095 115 V CB 0.455 32.290 31.823 0.019 0.000 0.997 115 V HN 0.820 nan 8.190 nan 0.000 0.469 116 E N 0.446 120.647 120.200 0.002 0.000 2.422 116 E HA 0.388 4.739 4.350 0.001 0.000 0.289 116 E C -1.041 175.551 176.600 -0.014 0.000 0.985 116 E CA -0.686 55.706 56.400 -0.014 0.000 0.812 116 E CB 1.209 30.898 29.700 -0.018 0.000 1.226 116 E HN 0.063 nan 8.360 nan 0.000 0.419 117 I N 4.682 125.229 120.570 -0.039 0.000 2.821 117 I HA 0.090 4.261 4.170 0.001 0.000 0.294 117 I C -1.803 174.271 176.117 -0.072 0.000 1.210 117 I CA -1.210 60.047 61.300 -0.070 0.000 1.430 117 I CB -0.413 37.482 38.000 -0.174 0.000 1.356 117 I HN 0.481 nan 8.210 nan 0.000 0.563 118 P HA 0.160 nan 4.420 nan 0.000 0.271 118 P C -2.333 174.963 177.300 -0.006 0.000 1.216 118 P CA -0.691 62.443 63.100 0.057 0.000 0.771 118 P CB 0.188 32.017 31.700 0.215 0.000 0.864 119 P HA 0.237 nan 4.420 nan 0.000 0.281 119 P C -0.568 176.766 177.300 0.058 0.000 1.281 119 P CA -0.565 62.525 63.100 -0.017 0.000 0.811 119 P CB 0.399 32.087 31.700 -0.020 0.000 1.154 120 N N -2.976 115.738 118.700 0.023 0.000 2.782 120 N HA -0.169 4.572 4.740 0.001 0.000 0.251 120 N C -0.485 175.077 175.510 0.086 0.000 1.101 120 N CA 0.188 53.274 53.050 0.060 0.000 0.764 120 N CB -2.121 36.423 38.487 0.094 0.000 1.122 120 N HN 0.214 nan 8.380 nan 0.000 0.561 121 L N -0.203 121.032 121.223 0.020 0.000 2.479 121 L HA 0.310 4.651 4.340 0.001 0.000 0.270 121 L C -1.605 175.232 176.870 -0.055 0.000 1.236 121 L CA -1.234 53.557 54.840 -0.082 0.000 0.823 121 L CB -0.628 41.313 42.059 -0.196 0.000 1.098 121 L HN -0.104 nan 8.230 nan 0.000 0.500 122 P HA 0.110 nan 4.420 nan 0.000 0.269 122 P C 0.512 177.791 177.300 -0.036 0.000 1.263 122 P CA 0.114 63.184 63.100 -0.050 0.000 0.813 122 P CB 0.682 32.336 31.700 -0.076 0.000 0.868 123 S N 2.160 117.855 115.700 -0.008 0.000 2.461 123 S HA -0.198 4.272 4.470 0.001 0.000 0.249 123 S C 1.823 176.425 174.600 0.004 0.000 1.012 123 S CA 1.927 60.130 58.200 0.005 0.000 0.982 123 S CB -0.551 62.657 63.200 0.014 0.000 0.764 123 S HN 0.636 nan 8.310 nan 0.000 0.506 124 S N 0.860 116.557 115.700 -0.005 0.000 2.382 124 S HA -0.023 4.448 4.470 0.001 0.000 0.228 124 S C 0.775 175.372 174.600 -0.006 0.000 1.027 124 S CA 0.079 58.280 58.200 0.002 0.000 0.991 124 S CB -0.638 62.565 63.200 0.004 0.000 0.823 124 S HN 0.359 nan 8.310 nan 0.000 0.469 125 L N 2.857 124.056 121.223 -0.040 0.000 2.742 125 L HA -0.036 4.305 4.340 0.001 0.000 0.297 125 L C 1.100 177.961 176.870 -0.014 0.000 1.238 125 L CA 0.633 55.439 54.840 -0.057 0.000 0.895 125 L CB 0.644 42.653 42.059 -0.084 0.000 1.166 125 L HN 0.324 nan 8.230 nan 0.000 0.494 126 V N 0.279 120.182 119.914 -0.018 0.000 3.473 126 V HA 0.412 4.532 4.120 0.001 0.000 0.253 126 V C 0.387 176.489 176.094 0.013 0.000 1.340 126 V CA 0.243 62.549 62.300 0.009 0.000 1.103 126 V CB 0.203 32.038 31.823 0.020 0.000 0.881 126 V HN 0.778 nan 8.190 nan 0.000 0.451 127 E N 0.692 120.886 120.200 -0.010 0.000 2.248 127 E HA 0.621 4.972 4.350 0.001 0.000 0.267 127 E C -1.673 174.958 176.600 0.052 0.000 0.877 127 E CA -0.885 55.535 56.400 0.034 0.000 0.759 127 E CB 2.284 32.020 29.700 0.060 0.000 1.182 127 E HN 0.363 nan 8.360 nan 0.000 0.418 128 L N 4.402 125.687 121.223 0.104 0.000 2.485 128 L HA 0.467 4.807 4.340 0.001 0.000 0.260 128 L C -1.508 175.449 176.870 0.145 0.000 0.998 128 L CA -0.285 54.622 54.840 0.111 0.000 0.883 128 L CB 1.072 43.192 42.059 0.102 0.000 1.196 128 L HN 0.516 nan 8.230 nan 0.000 0.443 129 R N 5.055 125.662 120.500 0.178 0.000 2.254 129 R HA 0.537 4.878 4.340 0.001 0.000 0.318 129 R C -0.247 176.120 176.300 0.112 0.000 1.031 129 R CA -0.297 55.862 56.100 0.098 0.000 0.905 129 R CB 1.469 31.730 30.300 -0.065 0.000 1.050 129 R HN 0.767 nan 8.270 nan 0.000 0.456 130 I N 2.752 123.396 120.570 0.122 0.000 2.772 130 I HA 0.053 4.224 4.170 0.001 0.000 0.326 130 I C -0.749 175.435 176.117 0.112 0.000 1.461 130 I CA -0.355 61.014 61.300 0.115 0.000 0.815 130 I CB 0.058 38.122 38.000 0.105 0.000 1.942 130 I HN 0.683 nan 8.210 nan 0.000 0.579 131 H N 1.452 120.535 119.070 0.022 0.000 2.679 131 H HA 0.125 4.682 4.556 0.001 0.000 0.369 131 H C 0.359 175.684 175.328 -0.006 0.000 1.178 131 H CA 1.474 57.525 56.048 0.005 0.000 1.419 131 H CB 0.651 30.401 29.762 -0.021 0.000 1.458 131 H HN 0.311 nan 8.280 nan 0.000 0.605 132 D N 0.852 121.153 120.400 -0.164 0.000 2.837 132 D HA -0.245 4.396 4.640 0.001 0.000 0.230 132 D C -0.444 175.826 176.300 -0.049 0.000 1.152 132 D CA 0.765 54.745 54.000 -0.033 0.000 0.736 132 D CB -0.852 40.019 40.800 0.118 0.000 1.084 132 D HN 0.544 nan 8.370 nan 0.000 0.429 133 N N -0.502 118.159 118.700 -0.065 0.000 2.867 133 N HA 0.419 5.159 4.740 0.001 0.000 0.326 133 N C 0.627 176.095 175.510 -0.069 0.000 1.355 133 N CA -0.449 52.571 53.050 -0.049 0.000 0.830 133 N CB 0.647 39.130 38.487 -0.006 0.000 1.152 133 N HN -0.031 nan 8.380 nan 0.000 0.569 134 R N 0.217 120.689 120.500 -0.046 0.000 2.727 134 R HA 0.439 4.779 4.340 0.001 0.000 0.410 134 R C -0.582 175.699 176.300 -0.031 0.000 1.101 134 R CA -0.200 55.874 56.100 -0.043 0.000 1.045 134 R CB 0.064 30.347 30.300 -0.030 0.000 1.380 134 R HN 0.401 nan 8.270 nan 0.000 0.587 135 I N 0.807 121.356 120.570 -0.035 0.000 2.396 135 I HA 0.103 4.274 4.170 0.001 0.000 0.289 135 I C 1.342 177.419 176.117 -0.066 0.000 1.056 135 I CA 0.148 61.425 61.300 -0.039 0.000 1.365 135 I CB 1.038 39.023 38.000 -0.026 0.000 1.407 135 I HN 0.146 nan 8.210 nan 0.000 0.509 136 R N 4.651 125.111 120.500 -0.066 0.000 2.175 136 R HA 0.129 4.470 4.340 0.001 0.000 0.202 136 R C -0.241 175.986 176.300 -0.122 0.000 1.018 136 R CA 0.486 56.536 56.100 -0.083 0.000 1.029 136 R CB 0.302 30.569 30.300 -0.054 0.000 0.959 136 R HN 0.563 nan 8.270 nan 0.000 0.480 137 K N -0.009 120.325 120.400 -0.111 0.000 2.507 137 K HA 0.334 4.654 4.320 0.001 0.000 0.251 137 K C -1.236 175.297 176.600 -0.111 0.000 0.943 137 K CA -0.770 55.436 56.287 -0.134 0.000 0.794 137 K CB 2.626 35.077 32.500 -0.082 0.000 1.188 137 K HN -0.193 nan 8.250 nan 0.000 0.428 138 V N 4.375 124.204 119.914 -0.141 0.000 2.348 138 V HA 0.367 4.488 4.120 0.001 0.000 0.270 138 V C -2.422 173.663 176.094 -0.015 0.000 1.037 138 V CA -1.886 60.383 62.300 -0.051 0.000 0.872 138 V CB 0.824 32.653 31.823 0.010 0.000 1.002 138 V HN 0.782 nan 8.190 nan 0.000 0.464 139 P HA 0.321 nan 4.420 nan 0.000 0.329 139 P C 0.200 177.503 177.300 0.005 0.000 1.319 139 P CA -0.322 62.774 63.100 -0.007 0.000 0.742 139 P CB 0.653 32.341 31.700 -0.020 0.000 1.564 140 K N -0.842 119.563 120.400 0.009 0.000 2.079 140 K HA 0.111 4.432 4.320 0.001 0.000 0.214 140 K C 1.922 178.544 176.600 0.037 0.000 1.024 140 K CA 1.032 57.333 56.287 0.022 0.000 0.948 140 K CB -1.485 31.029 32.500 0.022 0.000 0.830 140 K HN 0.341 nan 8.250 nan 0.000 0.452 141 G N 1.708 110.523 108.800 0.026 0.000 3.186 141 G HA2 0.077 4.038 3.960 0.001 0.000 0.214 141 G HA3 0.077 4.038 3.960 0.001 0.000 0.214 141 G C 1.213 176.121 174.900 0.014 0.000 1.222 141 G CA 0.033 45.153 45.100 0.034 0.000 0.921 141 G HN 0.176 nan 8.290 nan 0.000 0.504 142 V N -0.427 119.480 119.914 -0.011 0.000 2.287 142 V HA -0.141 3.980 4.120 0.001 0.000 0.248 142 V C 1.979 177.910 176.094 -0.272 0.000 1.053 142 V CA 1.354 63.550 62.300 -0.172 0.000 1.027 142 V CB -0.697 30.959 31.823 -0.279 0.000 0.646 142 V HN 0.373 nan 8.190 nan 0.000 0.447 143 F N -0.209 119.723 119.950 -0.031 0.000 2.693 143 F HA 0.275 4.802 4.527 0.001 0.000 0.303 143 F C 2.366 178.176 175.800 0.017 0.000 1.097 143 F CA 0.479 58.482 58.000 0.005 0.000 1.330 143 F CB -0.418 38.603 39.000 0.035 0.000 1.067 143 F HN -0.007 nan 8.300 nan 0.000 0.565 144 S N 0.568 116.356 115.700 0.147 0.000 2.402 144 S HA -0.190 4.281 4.470 0.001 0.000 0.233 144 S C 2.438 177.085 174.600 0.077 0.000 1.030 144 S CA 1.847 60.106 58.200 0.099 0.000 1.003 144 S CB -0.575 62.661 63.200 0.060 0.000 0.813 144 S HN 0.501 nan 8.310 nan 0.000 0.477 145 G N 1.279 110.115 108.800 0.060 0.000 2.395 145 G HA2 0.158 4.119 3.960 0.001 0.000 0.214 145 G HA3 0.158 4.119 3.960 0.001 0.000 0.214 145 G C 0.442 175.375 174.900 0.055 0.000 1.177 145 G CA 0.077 45.204 45.100 0.045 0.000 0.794 145 G HN 0.506 nan 8.290 nan 0.000 0.532 146 L N -0.092 121.177 121.223 0.076 0.000 2.506 146 L HA 0.293 4.634 4.340 0.001 0.000 0.281 146 L C 1.191 178.108 176.870 0.078 0.000 1.228 146 L CA 0.272 55.160 54.840 0.080 0.000 0.850 146 L CB 0.432 42.565 42.059 0.123 0.000 1.110 146 L HN 0.126 nan 8.230 nan 0.000 0.496 147 R N 1.267 121.802 120.500 0.057 0.000 2.518 147 R HA 0.192 4.532 4.340 0.001 0.000 0.419 147 R C 0.124 176.447 176.300 0.038 0.000 0.902 147 R CA -0.099 56.029 56.100 0.047 0.000 1.146 147 R CB 0.379 30.701 30.300 0.037 0.000 1.652 147 R HN 0.699 nan 8.270 nan 0.000 0.555 148 N N -0.294 118.431 118.700 0.041 0.000 2.118 148 N HA 0.117 4.858 4.740 0.001 0.000 0.226 148 N C 0.057 175.590 175.510 0.037 0.000 1.305 148 N CA -0.227 52.843 53.050 0.033 0.000 0.890 148 N CB 0.810 39.313 38.487 0.028 0.000 1.118 148 N HN -0.053 nan 8.380 nan 0.000 0.511 149 M N 1.878 121.510 119.600 0.054 0.000 2.198 149 M HA -0.040 4.441 4.480 0.001 0.000 0.292 149 M C 1.214 177.542 176.300 0.046 0.000 1.150 149 M CA 1.394 56.733 55.300 0.065 0.000 1.168 149 M CB -0.093 32.571 32.600 0.107 0.000 1.388 149 M HN 0.404 nan 8.290 nan 0.000 0.447 150 N N -1.933 116.798 118.700 0.052 0.000 2.004 150 N HA 0.019 4.759 4.740 0.001 0.000 0.282 150 N C -0.629 174.934 175.510 0.088 0.000 1.294 150 N CA -0.364 52.712 53.050 0.044 0.000 0.738 150 N CB 0.126 38.626 38.487 0.022 0.000 1.528 150 N HN 0.498 nan 8.380 nan 0.000 0.642 151 C N 1.037 120.390 119.300 0.088 0.000 2.498 151 C HA 0.819 5.279 4.460 0.001 0.000 0.316 151 C C -1.404 173.675 174.990 0.150 0.000 1.209 151 C CA -0.496 58.590 59.018 0.115 0.000 1.518 151 C CB 0.312 28.035 27.740 -0.028 0.000 2.147 151 C HN 0.395 nan 8.230 nan 0.000 0.483 152 I N 5.376 126.085 120.570 0.232 0.000 2.608 152 I HA 0.207 4.378 4.170 0.001 0.000 0.280 152 I C -0.768 175.482 176.117 0.222 0.000 1.186 152 I CA -0.121 61.302 61.300 0.205 0.000 1.081 152 I CB 1.197 39.306 38.000 0.183 0.000 1.272 152 I HN 0.586 nan 8.210 nan 0.000 0.460 153 E N 6.623 126.935 120.200 0.186 0.000 2.229 153 E HA 0.438 4.789 4.350 0.001 0.000 0.283 153 E C -0.127 176.583 176.600 0.183 0.000 1.030 153 E CA -0.122 56.389 56.400 0.185 0.000 0.836 153 E CB 1.871 31.648 29.700 0.128 0.000 1.068 153 E HN 0.572 nan 8.360 nan 0.000 0.401 154 M N 1.531 121.233 119.600 0.169 0.000 2.414 154 M HA 0.203 4.684 4.480 0.001 0.000 0.393 154 M C 0.714 177.030 176.300 0.026 0.000 1.055 154 M CA -0.269 55.110 55.300 0.133 0.000 0.937 154 M CB 1.415 34.137 32.600 0.203 0.000 1.631 154 M HN 0.418 nan 8.290 nan 0.000 0.567 155 G N -0.593 108.199 108.800 -0.013 0.000 2.683 155 G HA2 0.406 4.366 3.960 0.001 0.000 0.260 155 G HA3 0.406 4.366 3.960 0.001 0.000 0.260 155 G C 0.987 175.443 174.900 -0.740 0.000 1.238 155 G CA 0.338 45.300 45.100 -0.230 0.000 0.934 155 G HN 0.590 nan 8.290 nan 0.000 0.534 156 G N -1.315 107.092 108.800 -0.655 0.000 2.168 156 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 156 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 156 G C 0.420 175.155 174.900 -0.275 0.000 0.977 156 G CA 0.458 45.233 45.100 -0.543 0.000 0.659 156 G HN 0.717 nan 8.290 nan 0.000 0.533 157 N N 0.649 119.226 118.700 -0.206 0.000 2.472 157 N HA 0.526 5.267 4.740 0.001 0.000 0.289 157 N C -2.939 172.525 175.510 -0.076 0.000 1.156 157 N CA -1.270 51.712 53.050 -0.113 0.000 0.940 157 N CB 2.243 40.680 38.487 -0.083 0.000 1.200 157 N HN 0.014 nan 8.380 nan 0.000 0.511 158 P HA 0.290 nan 4.420 nan 0.000 0.231 158 P C -1.033 176.228 177.300 -0.065 0.000 1.772 158 P CA -0.282 62.788 63.100 -0.050 0.000 1.167 158 P CB 0.020 31.695 31.700 -0.042 0.000 1.691 159 L N -0.213 120.966 121.223 -0.073 0.000 2.381 159 L HA 0.705 5.046 4.340 0.001 0.000 0.268 159 L C -0.389 176.442 176.870 -0.065 0.000 0.997 159 L CA -1.072 53.694 54.840 -0.124 0.000 0.818 159 L CB 2.768 44.658 42.059 -0.281 0.000 1.310 159 L HN -0.004 nan 8.230 nan 0.000 0.416 160 E N 1.342 121.510 120.200 -0.054 0.000 2.250 160 E HA 0.268 4.619 4.350 0.001 0.000 0.265 160 E C -0.100 176.538 176.600 0.063 0.000 1.033 160 E CA -0.542 55.868 56.400 0.017 0.000 0.888 160 E CB 1.753 31.462 29.700 0.014 0.000 1.151 160 E HN 0.721 nan 8.360 nan 0.000 0.412 161 N N 0.046 118.832 118.700 0.142 0.000 2.272 161 N HA -0.170 4.571 4.740 0.001 0.000 0.185 161 N C 1.485 177.120 175.510 0.208 0.000 1.014 161 N CA 1.366 54.569 53.050 0.255 0.000 0.870 161 N CB 0.089 38.691 38.487 0.190 0.000 0.975 161 N HN 0.332 nan 8.380 nan 0.000 0.433 162 S N -1.288 114.473 115.700 0.102 0.000 2.515 162 S HA 0.045 4.516 4.470 0.001 0.000 0.231 162 S C 1.982 176.602 174.600 0.034 0.000 0.987 162 S CA 0.613 58.855 58.200 0.070 0.000 0.936 162 S CB -0.274 62.951 63.200 0.042 0.000 0.766 162 S HN 0.365 nan 8.310 nan 0.000 0.528 163 G N 0.740 109.522 108.800 -0.030 0.000 2.421 163 G HA2 0.159 4.120 3.960 0.001 0.000 0.217 163 G HA3 0.159 4.120 3.960 0.001 0.000 0.217 163 G C 0.353 175.162 174.900 -0.152 0.000 1.143 163 G CA -0.114 44.907 45.100 -0.132 0.000 0.784 163 G HN 0.449 nan 8.290 nan 0.000 0.541 164 F N 0.303 120.281 119.950 0.047 0.000 2.527 164 F HA 0.446 4.974 4.527 0.001 0.000 0.316 164 F C 0.800 176.617 175.800 0.029 0.000 1.258 164 F CA -0.138 57.891 58.000 0.048 0.000 1.314 164 F CB 0.549 39.609 39.000 0.099 0.000 1.200 164 F HN 0.096 nan 8.300 nan 0.000 0.577 165 E N 1.153 121.504 120.200 0.252 0.000 2.352 165 E HA 0.282 4.633 4.350 0.001 0.000 0.280 165 E C -2.844 173.819 176.600 0.104 0.000 0.930 165 E CA -2.344 54.133 56.400 0.128 0.000 0.765 165 E CB 2.055 31.798 29.700 0.071 0.000 1.219 165 E HN 0.101 nan 8.360 nan 0.000 0.434 166 P HA -0.030 nan 4.420 nan 0.000 0.252 166 P C 0.359 177.690 177.300 0.052 0.000 1.147 166 P CA 1.698 64.832 63.100 0.058 0.000 0.779 166 P CB -0.209 31.516 31.700 0.041 0.000 0.733 167 G N 3.135 111.970 108.800 0.058 0.000 2.291 167 G HA2 -0.133 3.828 3.960 0.001 0.000 0.271 167 G HA3 -0.133 3.828 3.960 0.001 0.000 0.271 167 G C 0.915 175.839 174.900 0.040 0.000 1.099 167 G CA 0.033 45.166 45.100 0.054 0.000 0.919 167 G HN 0.695 nan 8.290 nan 0.000 0.496 168 A N -0.527 122.301 122.820 0.013 0.000 1.874 168 A HA 0.498 4.819 4.320 0.001 0.000 0.214 168 A C 1.433 178.851 177.584 -0.277 0.000 1.189 168 A CA 1.528 53.484 52.037 -0.135 0.000 0.615 168 A CB -0.084 18.773 19.000 -0.239 0.000 0.830 168 A HN 0.763 nan 8.150 nan 0.000 0.443 169 F N 1.018 120.963 119.950 -0.009 0.000 2.798 169 F HA 0.247 4.775 4.527 0.001 0.000 0.291 169 F C 0.068 175.840 175.800 -0.046 0.000 1.174 169 F CA -1.104 56.813 58.000 -0.138 0.000 1.392 169 F CB -0.554 38.298 39.000 -0.247 0.000 0.966 169 F HN 0.075 nan 8.300 nan 0.000 0.509 170 D N 0.651 121.117 120.400 0.110 0.000 2.455 170 D HA 0.321 4.961 4.640 0.001 0.000 0.241 170 D C 0.795 177.148 176.300 0.089 0.000 1.138 170 D CA 0.964 55.018 54.000 0.089 0.000 0.877 170 D CB 0.678 41.520 40.800 0.070 0.000 1.187 170 D HN 0.456 nan 8.370 nan 0.000 0.451 171 G N 2.956 111.797 108.800 0.069 0.000 2.193 171 G HA2 -0.100 3.861 3.960 0.001 0.000 0.232 171 G HA3 -0.100 3.861 3.960 0.001 0.000 0.232 171 G C -0.425 174.522 174.900 0.078 0.000 0.628 171 G CA 0.145 45.282 45.100 0.061 0.000 1.056 171 G HN 0.535 nan 8.290 nan 0.000 0.328 172 L N 1.941 123.203 121.223 0.065 0.000 2.491 172 L HA 0.362 4.703 4.340 0.001 0.000 0.260 172 L C 0.208 177.096 176.870 0.031 0.000 1.200 172 L CA -0.735 54.146 54.840 0.067 0.000 0.882 172 L CB 0.564 42.673 42.059 0.082 0.000 1.058 172 L HN 0.379 nan 8.230 nan 0.000 0.487 173 K N 4.370 124.786 120.400 0.027 0.000 2.165 173 K HA 0.420 4.741 4.320 0.001 0.000 0.270 173 K C -0.763 175.836 176.600 -0.000 0.000 1.091 173 K CA -0.125 56.167 56.287 0.008 0.000 1.019 173 K CB -0.085 32.422 32.500 0.012 0.000 1.101 173 K HN 0.391 nan 8.250 nan 0.000 0.397 174 L N 0.261 121.470 121.223 -0.023 0.000 2.401 174 L HA 0.408 4.748 4.340 0.001 0.000 0.266 174 L C 0.126 176.966 176.870 -0.050 0.000 0.991 174 L CA -0.854 53.972 54.840 -0.024 0.000 0.818 174 L CB 1.166 43.216 42.059 -0.015 0.000 1.321 174 L HN 0.306 nan 8.230 nan 0.000 0.413 175 N N 0.290 118.974 118.700 -0.028 0.000 2.392 175 N HA 0.084 4.825 4.740 0.001 0.000 0.177 175 N C -0.256 175.245 175.510 -0.014 0.000 1.066 175 N CA 0.340 53.361 53.050 -0.048 0.000 0.895 175 N CB -0.097 38.352 38.487 -0.063 0.000 0.988 175 N HN 0.688 nan 8.380 nan 0.000 0.457 176 Y N 0.057 120.296 120.300 -0.102 0.000 2.485 176 Y HA 0.639 5.189 4.550 0.001 0.000 0.345 176 Y C -1.555 174.282 175.900 -0.105 0.000 0.998 176 Y CA -1.590 56.457 58.100 -0.089 0.000 1.059 176 Y CB 1.451 39.870 38.460 -0.068 0.000 1.234 176 Y HN -0.006 nan 8.280 nan 0.000 0.461 177 L N 6.205 127.057 121.223 -0.619 0.000 2.588 177 L HA 0.543 4.883 4.340 0.001 0.000 0.263 177 L C -2.104 174.503 176.870 -0.438 0.000 0.935 177 L CA -0.509 54.103 54.840 -0.379 0.000 0.891 177 L CB 1.835 43.667 42.059 -0.378 0.000 1.318 177 L HN 0.763 nan 8.230 nan 0.000 0.409 178 R N 5.877 126.282 120.500 -0.159 0.000 2.476 178 R HA 0.612 4.953 4.340 0.001 0.000 0.305 178 R C -1.383 174.945 176.300 0.046 0.000 0.965 178 R CA -0.540 55.517 56.100 -0.072 0.000 0.867 178 R CB 1.324 31.618 30.300 -0.011 0.000 1.176 178 R HN 0.857 nan 8.270 nan 0.000 0.447 179 I N 3.876 124.477 120.570 0.051 0.000 2.976 179 I HA 0.058 4.229 4.170 0.001 0.000 0.328 179 I C 0.518 176.700 176.117 0.109 0.000 1.396 179 I CA -0.283 61.080 61.300 0.105 0.000 0.869 179 I CB 0.940 39.028 38.000 0.147 0.000 2.156 179 I HN 0.548 nan 8.210 nan 0.000 0.595 180 S N 1.376 117.145 115.700 0.116 0.000 2.634 180 S HA 0.209 4.680 4.470 0.001 0.000 0.261 180 S C 0.685 175.341 174.600 0.094 0.000 1.271 180 S CA -0.038 58.249 58.200 0.144 0.000 0.985 180 S CB 0.715 64.026 63.200 0.186 0.000 0.968 180 S HN 0.590 nan 8.310 nan 0.000 0.568 181 E N -1.087 119.193 120.200 0.132 0.000 2.360 181 E HA -0.235 4.115 4.350 0.001 0.000 0.238 181 E C 0.221 176.833 176.600 0.020 0.000 1.186 181 E CA 0.462 56.903 56.400 0.068 0.000 0.719 181 E CB -2.456 27.234 29.700 -0.017 0.000 1.236 181 E HN 0.816 nan 8.360 nan 0.000 0.386 182 A N 0.632 123.484 122.820 0.053 0.000 3.509 182 A HA 0.594 4.914 4.320 0.001 0.000 0.188 182 A C 0.096 177.710 177.584 0.049 0.000 1.116 182 A CA -0.624 51.431 52.037 0.031 0.000 0.859 182 A CB 0.992 20.018 19.000 0.045 0.000 1.471 182 A HN 0.072 nan 8.150 nan 0.000 0.606 183 K N 0.848 121.276 120.400 0.046 0.000 2.861 183 K HA 0.319 4.640 4.320 0.001 0.000 0.210 183 K C -0.801 175.843 176.600 0.075 0.000 1.112 183 K CA -0.227 56.089 56.287 0.048 0.000 1.076 183 K CB 0.202 32.716 32.500 0.023 0.000 0.853 183 K HN 0.353 nan 8.250 nan 0.000 0.463 184 L N 1.190 122.475 121.223 0.104 0.000 2.455 184 L HA -0.005 4.336 4.340 0.001 0.000 0.272 184 L C 1.639 178.564 176.870 0.091 0.000 1.174 184 L CA 0.954 55.870 54.840 0.126 0.000 0.869 184 L CB 0.839 42.982 42.059 0.140 0.000 1.130 184 L HN 0.207 nan 8.230 nan 0.000 0.474 185 T N 1.038 115.644 114.554 0.087 0.000 2.990 185 T HA 0.273 4.623 4.350 0.001 0.000 0.249 185 T C 0.514 175.247 174.700 0.056 0.000 1.039 185 T CA 0.474 62.612 62.100 0.064 0.000 1.036 185 T CB 0.336 69.238 68.868 0.057 0.000 0.994 185 T HN 0.761 nan 8.240 nan 0.000 0.489 186 G N 0.454 109.292 108.800 0.064 0.000 2.690 186 G HA2 0.582 4.543 3.960 0.001 0.000 0.293 186 G HA3 0.582 4.543 3.960 0.001 0.000 0.293 186 G C -1.126 173.804 174.900 0.049 0.000 1.399 186 G CA -0.964 44.165 45.100 0.048 0.000 0.890 186 G HN 0.369 nan 8.290 nan 0.000 0.485 187 I N 2.213 122.805 120.570 0.036 0.000 2.742 187 I HA 0.041 4.212 4.170 0.001 0.000 0.287 187 I C -1.648 174.483 176.117 0.023 0.000 1.186 187 I CA -0.803 60.517 61.300 0.033 0.000 1.417 187 I CB 0.761 38.791 38.000 0.050 0.000 1.377 187 I HN 0.163 nan 8.210 nan 0.000 0.556 188 P HA 0.046 nan 4.420 nan 0.000 0.268 188 P C -0.019 177.289 177.300 0.012 0.000 1.208 188 P CA -0.045 63.008 63.100 -0.079 0.000 0.777 188 P CB 0.730 32.239 31.700 -0.319 0.000 0.875 189 K N 0.580 120.969 120.400 -0.017 0.000 2.367 189 K HA 0.026 4.347 4.320 0.001 0.000 0.198 189 K C 0.215 176.813 176.600 -0.004 0.000 1.132 189 K CA 0.512 56.779 56.287 -0.034 0.000 0.941 189 K CB 0.226 32.675 32.500 -0.085 0.000 1.052 189 K HN 0.565 nan 8.250 nan 0.000 0.507 190 D N 1.856 122.261 120.400 0.008 0.000 3.168 190 D HA 0.078 4.718 4.640 0.001 0.000 0.255 190 D C 0.135 176.479 176.300 0.074 0.000 1.314 190 D CA -0.174 53.849 54.000 0.040 0.000 0.900 190 D CB 0.032 40.861 40.800 0.048 0.000 1.072 190 D HN -0.139 nan 8.370 nan 0.000 0.487 191 L N 0.412 121.669 121.223 0.056 0.000 2.567 191 L HA 0.462 4.803 4.340 0.001 0.000 0.238 191 L C -2.040 174.796 176.870 -0.056 0.000 1.168 191 L CA -2.375 52.366 54.840 -0.164 0.000 0.817 191 L CB -0.192 41.630 42.059 -0.394 0.000 1.409 191 L HN -0.054 nan 8.230 nan 0.000 0.502 192 P HA 0.187 nan 4.420 nan 0.000 0.275 192 P C -0.240 177.040 177.300 -0.033 0.000 1.227 192 P CA -0.160 62.885 63.100 -0.091 0.000 0.781 192 P CB 0.513 32.118 31.700 -0.159 0.000 0.906 193 E N 0.537 120.751 120.200 0.023 0.000 2.230 193 E HA -0.094 4.256 4.350 0.001 0.000 0.192 193 E C 1.403 178.022 176.600 0.032 0.000 0.987 193 E CA 1.229 57.670 56.400 0.069 0.000 0.841 193 E CB -0.339 29.386 29.700 0.040 0.000 0.783 193 E HN 0.590 nan 8.360 nan 0.000 0.481 194 T N -0.067 114.482 114.554 -0.009 0.000 3.007 194 T HA -0.081 4.270 4.350 0.001 0.000 0.270 194 T C 0.930 175.594 174.700 -0.060 0.000 1.107 194 T CA -0.119 61.966 62.100 -0.025 0.000 1.118 194 T CB -0.223 68.630 68.868 -0.026 0.000 0.889 194 T HN -0.090 nan 8.240 nan 0.000 0.506 195 L N 2.797 123.961 121.223 -0.099 0.000 2.720 195 L HA 0.016 4.357 4.340 0.001 0.000 0.289 195 L C 1.139 177.932 176.870 -0.129 0.000 1.232 195 L CA 0.456 55.200 54.840 -0.161 0.000 0.915 195 L CB -0.348 41.543 42.059 -0.279 0.000 1.184 195 L HN 0.253 nan 8.230 nan 0.000 0.491 196 N N 2.166 120.775 118.700 -0.151 0.000 2.510 196 N HA 0.096 4.837 4.740 0.001 0.000 0.186 196 N C -0.284 175.142 175.510 -0.139 0.000 1.051 196 N CA 0.120 53.053 53.050 -0.195 0.000 0.877 196 N CB 0.740 39.012 38.487 -0.359 0.000 1.183 196 N HN 0.642 nan 8.380 nan 0.000 0.443 197 E N 0.832 120.953 120.200 -0.132 0.000 2.207 197 E HA 0.432 4.782 4.350 0.001 0.000 0.270 197 E C -1.332 175.100 176.600 -0.280 0.000 0.927 197 E CA -0.657 55.662 56.400 -0.135 0.000 0.799 197 E CB 2.635 32.342 29.700 0.012 0.000 1.172 197 E HN -0.045 nan 8.360 nan 0.000 0.404 198 L N 2.526 123.559 121.223 -0.318 0.000 2.482 198 L HA 0.352 4.692 4.340 0.001 0.000 0.269 198 L C -1.596 175.048 176.870 -0.377 0.000 0.967 198 L CA -0.228 54.398 54.840 -0.356 0.000 0.851 198 L CB 1.241 43.048 42.059 -0.421 0.000 1.242 198 L HN 0.567 nan 8.230 nan 0.000 0.404 199 H N 6.094 124.972 119.070 -0.320 0.000 2.573 199 H HA 0.613 5.169 4.556 0.001 0.000 0.351 199 H C -0.709 174.555 175.328 -0.108 0.000 1.163 199 H CA -0.820 55.123 56.048 -0.175 0.000 1.205 199 H CB 2.604 32.283 29.762 -0.139 0.000 1.605 199 H HN 0.521 nan 8.280 nan 0.000 0.525 200 L N 2.135 123.398 121.223 0.066 0.000 3.693 200 L HA 0.023 4.364 4.340 0.001 0.000 0.357 200 L C -0.104 176.833 176.870 0.111 0.000 1.330 200 L CA -0.172 54.708 54.840 0.066 0.000 1.046 200 L CB -0.241 41.828 42.059 0.017 0.000 1.407 200 L HN 0.701 nan 8.230 nan 0.000 0.614 201 D N -0.741 119.759 120.400 0.167 0.000 2.378 201 D HA 0.050 4.690 4.640 0.001 0.000 0.238 201 D C 0.051 176.502 176.300 0.253 0.000 1.180 201 D CA 0.140 54.254 54.000 0.188 0.000 0.895 201 D CB 0.304 41.264 40.800 0.267 0.000 1.192 201 D HN 0.255 nan 8.370 nan 0.000 0.438 202 H N -1.300 117.860 119.070 0.149 0.000 2.819 202 H HA -0.128 4.428 4.556 0.001 0.000 0.323 202 H C -0.230 175.153 175.328 0.091 0.000 1.243 202 H CA 0.819 56.934 56.048 0.113 0.000 1.163 202 H CB -1.336 28.456 29.762 0.052 0.000 1.493 202 H HN 0.378 nan 8.280 nan 0.000 0.434 203 N N -0.054 118.734 118.700 0.147 0.000 3.312 203 N HA 0.372 5.113 4.740 0.001 0.000 0.361 203 N C 0.391 175.956 175.510 0.091 0.000 1.476 203 N CA -0.709 52.411 53.050 0.116 0.000 0.669 203 N CB 0.925 39.473 38.487 0.102 0.000 1.629 203 N HN 0.192 nan 8.380 nan 0.000 0.612 204 K N 0.817 121.261 120.400 0.074 0.000 2.758 204 K HA 0.443 4.764 4.320 0.001 0.000 0.208 204 K C -0.358 176.272 176.600 0.049 0.000 1.091 204 K CA -0.157 56.165 56.287 0.059 0.000 1.059 204 K CB 0.210 32.742 32.500 0.053 0.000 0.801 204 K HN 0.411 nan 8.250 nan 0.000 0.470 205 I N 1.874 122.474 120.570 0.050 0.000 2.845 205 I HA -0.158 4.013 4.170 0.001 0.000 0.296 205 I C 1.460 177.594 176.117 0.029 0.000 1.216 205 I CA 0.218 61.543 61.300 0.041 0.000 1.438 205 I CB 0.555 38.579 38.000 0.040 0.000 1.342 205 I HN 0.194 nan 8.210 nan 0.000 0.577 206 Q N 4.752 124.568 119.800 0.026 0.000 2.165 206 Q HA 0.286 4.627 4.340 0.001 0.000 0.197 206 Q C 0.223 176.230 176.000 0.012 0.000 0.952 206 Q CA 0.699 56.513 55.803 0.018 0.000 0.848 206 Q CB 0.459 29.209 28.738 0.019 0.000 0.931 206 Q HN 0.842 nan 8.270 nan 0.000 0.470 207 A N 0.225 123.053 122.820 0.013 0.000 2.596 207 A HA 0.364 4.685 4.320 0.001 0.000 0.305 207 A C -1.421 176.170 177.584 0.012 0.000 1.032 207 A CA -0.760 51.282 52.037 0.008 0.000 0.776 207 A CB 0.179 19.182 19.000 0.005 0.000 1.253 207 A HN 0.219 nan 8.150 nan 0.000 0.402 208 I N 2.375 122.952 120.570 0.011 0.000 2.363 208 I HA 0.345 4.516 4.170 0.001 0.000 0.292 208 I C 0.362 176.490 176.117 0.019 0.000 1.075 208 I CA 0.094 61.404 61.300 0.018 0.000 1.333 208 I CB 0.230 38.245 38.000 0.024 0.000 1.415 208 I HN 0.784 nan 8.210 nan 0.000 0.502 209 E N 4.983 125.194 120.200 0.019 0.000 2.622 209 E HA 0.043 4.394 4.350 0.001 0.000 0.255 209 E C 0.622 177.244 176.600 0.036 0.000 1.313 209 E CA -0.590 55.822 56.400 0.019 0.000 1.011 209 E CB 0.950 30.656 29.700 0.009 0.000 1.173 209 E HN 0.679 nan 8.360 nan 0.000 0.601 210 L N 0.760 122.008 121.223 0.040 0.000 1.994 210 L HA -0.167 4.174 4.340 0.001 0.000 0.208 210 L C 1.021 177.952 176.870 0.102 0.000 1.071 210 L CA 2.031 56.922 54.840 0.085 0.000 0.745 210 L CB -0.204 41.897 42.059 0.070 0.000 0.892 210 L HN 0.448 nan 8.230 nan 0.000 0.431 211 E N -0.786 119.409 120.200 -0.010 0.000 2.437 211 E HA 0.053 4.404 4.350 0.001 0.000 0.195 211 E C 1.025 177.515 176.600 -0.183 0.000 1.029 211 E CA 0.083 56.395 56.400 -0.147 0.000 0.948 211 E CB -0.018 29.576 29.700 -0.176 0.000 1.082 211 E HN 0.386 nan 8.360 nan 0.000 0.456 212 D N 0.737 121.082 120.400 -0.092 0.000 2.078 212 D HA -0.110 4.531 4.640 0.001 0.000 0.193 212 D C 1.200 177.393 176.300 -0.179 0.000 0.990 212 D CA 1.054 54.999 54.000 -0.091 0.000 0.827 212 D CB 0.100 40.895 40.800 -0.008 0.000 0.975 212 D HN 0.227 nan 8.370 nan 0.000 0.451 213 L N 1.015 122.182 121.223 -0.094 0.000 2.645 213 L HA 0.087 4.427 4.340 0.001 0.000 0.234 213 L C 1.728 178.408 176.870 -0.317 0.000 1.165 213 L CA -0.299 54.493 54.840 -0.080 0.000 0.944 213 L CB -0.151 41.990 42.059 0.136 0.000 1.149 213 L HN 0.054 nan 8.230 nan 0.000 0.446 214 L N 1.633 122.535 121.223 -0.535 0.000 1.929 214 L HA -0.261 4.080 4.340 0.001 0.000 0.229 214 L C 2.768 179.295 176.870 -0.573 0.000 1.086 214 L CA 2.208 56.573 54.840 -0.792 0.000 0.798 214 L CB -0.368 41.238 42.059 -0.756 0.000 0.898 214 L HN 0.386 nan 8.230 nan 0.000 0.436 215 R N -1.499 118.651 120.500 -0.583 0.000 2.328 215 R HA -0.155 4.186 4.340 0.001 0.000 0.207 215 R C 1.025 177.236 176.300 -0.149 0.000 1.056 215 R CA 1.207 57.096 56.100 -0.351 0.000 1.016 215 R CB -1.186 28.932 30.300 -0.304 0.000 0.872 215 R HN 0.595 nan 8.270 nan 0.000 0.471 216 Y N 2.299 122.550 120.300 -0.081 0.000 2.885 216 Y HA 0.036 4.586 4.550 0.001 0.000 0.380 216 Y C 1.344 177.239 175.900 -0.009 0.000 1.064 216 Y CA -0.393 57.673 58.100 -0.057 0.000 1.676 216 Y CB 0.047 38.467 38.460 -0.068 0.000 1.633 216 Y HN 0.255 nan 8.280 nan 0.000 0.473 217 S N -0.434 115.339 115.700 0.122 0.000 2.641 217 S HA -0.080 4.390 4.470 0.001 0.000 0.239 217 S C 0.806 175.467 174.600 0.102 0.000 0.972 217 S CA 0.375 58.639 58.200 0.106 0.000 0.954 217 S CB -0.259 62.986 63.200 0.074 0.000 0.767 217 S HN 0.539 nan 8.310 nan 0.000 0.539 218 K N 0.594 121.061 120.400 0.111 0.000 2.619 218 K HA 0.364 4.685 4.320 0.001 0.000 0.201 218 K C -0.656 176.057 176.600 0.189 0.000 1.090 218 K CA -0.224 56.140 56.287 0.129 0.000 1.063 218 K CB 0.598 33.151 32.500 0.089 0.000 0.810 218 K HN 0.346 nan 8.250 nan 0.000 0.506 219 L N 1.120 122.441 121.223 0.163 0.000 2.397 219 L HA 0.195 4.536 4.340 0.001 0.000 0.271 219 L C 0.875 177.955 176.870 0.349 0.000 1.148 219 L CA -0.139 54.804 54.840 0.173 0.000 0.825 219 L CB 0.287 42.385 42.059 0.064 0.000 1.117 219 L HN 0.182 nan 8.230 nan 0.000 0.456 220 Y N 1.408 121.681 120.300 -0.044 0.000 2.239 220 Y HA 0.091 4.641 4.550 0.001 0.000 0.293 220 Y C 1.239 177.101 175.900 -0.064 0.000 1.126 220 Y CA -0.303 57.773 58.100 -0.039 0.000 1.128 220 Y CB 0.385 38.833 38.460 -0.019 0.000 1.066 220 Y HN 0.496 nan 8.280 nan 0.000 0.516 221 R N 0.412 120.969 120.500 0.095 0.000 2.700 221 R HA 0.533 4.874 4.340 0.001 0.000 0.253 221 R C -1.693 174.484 176.300 -0.204 0.000 1.091 221 R CA -0.686 55.362 56.100 -0.086 0.000 1.104 221 R CB 1.328 31.553 30.300 -0.126 0.000 1.202 221 R HN 0.077 nan 8.270 nan 0.000 0.532 222 L N -0.057 120.989 121.223 -0.295 0.000 2.740 222 L HA 0.396 4.737 4.340 0.001 0.000 0.250 222 L C -0.979 175.713 176.870 -0.298 0.000 0.997 222 L CA 0.017 54.680 54.840 -0.294 0.000 0.968 222 L CB 1.436 43.418 42.059 -0.129 0.000 1.248 222 L HN 0.682 nan 8.230 nan 0.000 0.476 223 G N 3.162 111.671 108.800 -0.486 0.000 2.403 223 G HA2 0.515 4.475 3.960 0.001 0.000 0.259 223 G HA3 0.515 4.475 3.960 0.001 0.000 0.259 223 G C 0.039 174.898 174.900 -0.069 0.000 1.244 223 G CA -0.291 44.684 45.100 -0.209 0.000 0.849 223 G HN 0.624 nan 8.290 nan 0.000 0.532 224 L N 2.357 123.592 121.223 0.019 0.000 3.410 224 L HA 0.255 4.596 4.340 0.001 0.000 0.309 224 L C 1.577 178.473 176.870 0.044 0.000 1.254 224 L CA -0.466 54.389 54.840 0.025 0.000 1.048 224 L CB 0.501 42.565 42.059 0.008 0.000 1.442 224 L HN 0.681 nan 8.230 nan 0.000 0.615 225 G N -1.328 107.525 108.800 0.088 0.000 2.562 225 G HA2 0.072 4.033 3.960 0.001 0.000 0.233 225 G HA3 0.072 4.033 3.960 0.001 0.000 0.233 225 G C -0.134 174.797 174.900 0.052 0.000 1.266 225 G CA 0.277 45.424 45.100 0.077 0.000 0.852 225 G HN 0.612 nan 8.290 nan 0.000 0.581 226 H N -0.514 118.480 119.070 -0.127 0.000 2.748 226 H HA -0.136 4.421 4.556 0.001 0.000 0.322 226 H C 0.721 175.983 175.328 -0.110 0.000 1.208 226 H CA 1.215 57.153 56.048 -0.184 0.000 1.151 226 H CB -1.242 28.215 29.762 -0.509 0.000 1.505 226 H HN 0.534 nan 8.280 nan 0.000 0.429 227 N N -0.216 118.479 118.700 -0.008 0.000 3.294 227 N HA 0.312 5.053 4.740 0.001 0.000 0.355 227 N C 0.177 175.686 175.510 -0.000 0.000 1.497 227 N CA -0.613 52.447 53.050 0.017 0.000 0.707 227 N CB 1.130 39.629 38.487 0.020 0.000 1.732 227 N HN 0.318 nan 8.380 nan 0.000 0.640 228 Q N 0.821 120.625 119.800 0.008 0.000 2.129 228 Q HA 0.402 4.743 4.340 0.001 0.000 0.274 228 Q C -0.507 175.491 176.000 -0.002 0.000 0.854 228 Q CA -0.169 55.636 55.803 0.003 0.000 1.123 228 Q CB 0.724 29.471 28.738 0.016 0.000 1.226 228 Q HN 0.479 nan 8.270 nan 0.000 0.454 229 I N 1.098 121.663 120.570 -0.009 0.000 2.662 229 I HA -0.067 4.104 4.170 0.001 0.000 0.285 229 I C 1.467 177.574 176.117 -0.017 0.000 1.161 229 I CA 0.634 61.928 61.300 -0.010 0.000 1.415 229 I CB 0.469 38.462 38.000 -0.012 0.000 1.385 229 I HN 0.190 nan 8.210 nan 0.000 0.552 230 R N 6.485 126.978 120.500 -0.012 0.000 2.164 230 R HA 0.268 4.609 4.340 0.001 0.000 0.198 230 R C 0.216 176.506 176.300 -0.017 0.000 1.028 230 R CA 0.513 56.604 56.100 -0.014 0.000 1.083 230 R CB 0.428 30.723 30.300 -0.008 0.000 1.026 230 R HN 0.730 nan 8.270 nan 0.000 0.514 231 M N 0.924 120.516 119.600 -0.012 0.000 2.037 231 M HA 0.319 4.800 4.480 0.001 0.000 0.255 231 M C -0.950 175.345 176.300 -0.010 0.000 0.914 231 M CA -0.615 54.677 55.300 -0.014 0.000 0.986 231 M CB 1.808 34.401 32.600 -0.012 0.000 1.947 231 M HN -0.163 nan 8.290 nan 0.000 0.419 232 I N 2.963 123.525 120.570 -0.012 0.000 2.406 232 I HA 0.220 4.391 4.170 0.001 0.000 0.293 232 I C -0.239 175.872 176.117 -0.010 0.000 1.101 232 I CA 0.763 62.059 61.300 -0.007 0.000 1.334 232 I CB 0.551 38.547 38.000 -0.006 0.000 1.421 232 I HN 0.981 nan 8.210 nan 0.000 0.513 233 E N 7.312 127.511 120.200 -0.002 0.000 2.290 233 E HA 0.063 4.414 4.350 0.001 0.000 0.277 233 E C -0.103 176.495 176.600 -0.005 0.000 1.035 233 E CA -0.646 55.752 56.400 -0.004 0.000 0.873 233 E CB 0.643 30.346 29.700 0.004 0.000 1.029 233 E HN 0.739 nan 8.360 nan 0.000 0.419 234 N N 3.608 122.297 118.700 -0.018 0.000 2.416 234 N HA 0.061 4.802 4.740 0.001 0.000 0.246 234 N C 0.905 176.391 175.510 -0.040 0.000 1.260 234 N CA 0.613 53.644 53.050 -0.033 0.000 0.897 234 N CB 0.931 39.393 38.487 -0.042 0.000 1.110 234 N HN 0.763 nan 8.380 nan 0.000 0.439 235 G N -0.200 108.555 108.800 -0.075 0.000 2.225 235 G HA2 -0.374 3.587 3.960 0.001 0.000 0.254 235 G HA3 -0.374 3.587 3.960 0.001 0.000 0.254 235 G C 1.006 175.800 174.900 -0.177 0.000 0.988 235 G CA 1.117 46.129 45.100 -0.147 0.000 0.625 235 G HN 1.150 nan 8.290 nan 0.000 0.527 236 S N 0.101 115.789 115.700 -0.020 0.000 2.406 236 S HA 0.188 4.659 4.470 0.001 0.000 0.228 236 S C 2.094 176.750 174.600 0.093 0.000 1.020 236 S CA 1.263 59.533 58.200 0.117 0.000 0.965 236 S CB -0.237 63.022 63.200 0.099 0.000 0.798 236 S HN 0.526 nan 8.310 nan 0.000 0.488 237 L N 2.496 123.717 121.223 -0.004 0.000 2.627 237 L HA 0.148 4.489 4.340 0.001 0.000 0.233 237 L C 2.660 179.482 176.870 -0.081 0.000 1.144 237 L CA 0.606 55.443 54.840 -0.005 0.000 0.892 237 L CB -0.508 41.550 42.059 -0.001 0.000 1.039 237 L HN 0.562 nan 8.230 nan 0.000 0.442 238 S N 0.045 115.599 115.700 -0.242 0.000 2.395 238 S HA -0.104 4.366 4.470 0.001 0.000 0.225 238 S C 1.560 175.933 174.600 -0.378 0.000 1.027 238 S CA 0.605 58.578 58.200 -0.378 0.000 0.965 238 S CB -0.488 62.363 63.200 -0.580 0.000 0.812 238 S HN 0.394 nan 8.310 nan 0.000 0.482 239 F N 1.088 121.023 119.950 -0.026 0.000 2.773 239 F HA 0.314 4.841 4.527 0.001 0.000 0.299 239 F C 0.307 176.099 175.800 -0.013 0.000 1.204 239 F CA -0.071 57.913 58.000 -0.027 0.000 1.454 239 F CB -0.166 38.807 39.000 -0.046 0.000 1.117 239 F HN 0.188 nan 8.300 nan 0.000 0.590 240 L N 0.577 121.853 121.223 0.088 0.000 3.096 240 L HA 0.291 4.632 4.340 0.001 0.000 0.247 240 L C -1.338 175.540 176.870 0.014 0.000 1.321 240 L CA -1.711 53.171 54.840 0.069 0.000 1.044 240 L CB -0.674 41.422 42.059 0.062 0.000 1.434 240 L HN -0.222 nan 8.230 nan 0.000 0.533 241 P HA -0.286 nan 4.420 nan 0.000 0.229 241 P C 1.315 178.585 177.300 -0.050 0.000 1.147 241 P CA 2.238 65.321 63.100 -0.028 0.000 0.949 241 P CB -0.090 31.605 31.700 -0.010 0.000 0.786 242 T N -5.137 109.392 114.554 -0.042 0.000 3.086 242 T HA 0.192 4.543 4.350 0.001 0.000 0.250 242 T C 0.613 175.226 174.700 -0.145 0.000 1.074 242 T CA -0.485 61.547 62.100 -0.113 0.000 0.988 242 T CB -0.776 68.007 68.868 -0.141 0.000 0.988 242 T HN -0.132 nan 8.240 nan 0.000 0.530 243 L N 2.480 123.664 121.223 -0.064 0.000 2.706 243 L HA 0.110 4.450 4.340 0.001 0.000 0.282 243 L C 1.246 178.059 176.870 -0.094 0.000 1.219 243 L CA 0.513 55.322 54.840 -0.051 0.000 0.935 243 L CB 0.194 42.246 42.059 -0.012 0.000 1.204 243 L HN 0.145 nan 8.230 nan 0.000 0.491 244 R N 2.360 122.797 120.500 -0.105 0.000 2.167 244 R HA 0.253 4.594 4.340 0.001 0.000 0.201 244 R C -0.258 176.015 176.300 -0.045 0.000 1.024 244 R CA 0.205 56.239 56.100 -0.108 0.000 1.053 244 R CB 0.409 30.614 30.300 -0.159 0.000 0.987 244 R HN 0.637 nan 8.270 nan 0.000 0.493 245 E N 1.193 121.373 120.200 -0.033 0.000 2.199 245 E HA 0.214 4.565 4.350 0.001 0.000 0.265 245 E C -1.607 174.984 176.600 -0.016 0.000 0.882 245 E CA -0.687 55.698 56.400 -0.024 0.000 0.759 245 E CB 2.495 32.142 29.700 -0.088 0.000 1.148 245 E HN -0.122 nan 8.360 nan 0.000 0.412 246 L N 3.830 125.089 121.223 0.060 0.000 2.345 246 L HA 0.275 4.615 4.340 0.001 0.000 0.274 246 L C -1.044 175.937 176.870 0.186 0.000 0.999 246 L CA -0.309 54.574 54.840 0.072 0.000 0.849 246 L CB 0.644 42.744 42.059 0.069 0.000 1.220 246 L HN 0.507 nan 8.230 nan 0.000 0.422 247 H N 5.997 125.035 119.070 -0.053 0.000 2.723 247 H HA 0.317 4.874 4.556 0.001 0.000 0.294 247 H C -0.323 175.002 175.328 -0.005 0.000 1.079 247 H CA -0.561 55.490 56.048 0.005 0.000 1.411 247 H CB 1.789 31.563 29.762 0.020 0.000 1.439 247 H HN 0.491 nan 8.280 nan 0.000 0.474 248 L N 4.295 125.556 121.223 0.065 0.000 3.366 248 L HA 0.060 4.401 4.340 0.001 0.000 0.304 248 L C 0.255 177.057 176.870 -0.112 0.000 1.292 248 L CA -0.084 54.748 54.840 -0.013 0.000 1.012 248 L CB 0.014 42.066 42.059 -0.011 0.000 1.414 248 L HN 0.687 nan 8.230 nan 0.000 0.603 249 D N -1.370 118.909 120.400 -0.201 0.000 2.348 249 D HA 0.068 4.709 4.640 0.001 0.000 0.249 249 D C -0.436 175.695 176.300 -0.282 0.000 1.110 249 D CA -0.308 53.453 54.000 -0.398 0.000 0.967 249 D CB 0.683 40.984 40.800 -0.832 0.000 1.139 249 D HN 0.180 nan 8.370 nan 0.000 0.466 250 N N 0.792 119.317 118.700 -0.292 0.000 2.681 250 N HA -0.132 4.609 4.740 0.001 0.000 0.259 250 N C -0.680 174.708 175.510 -0.203 0.000 1.066 250 N CA 0.286 53.159 53.050 -0.295 0.000 0.717 250 N CB -0.799 37.299 38.487 -0.650 0.000 0.885 250 N HN 0.516 nan 8.380 nan 0.000 0.547 251 N N 0.114 118.728 118.700 -0.144 0.000 3.512 251 N HA 0.353 5.093 4.740 0.001 0.000 0.360 251 N C 0.006 175.476 175.510 -0.068 0.000 1.593 251 N CA -0.559 52.436 53.050 -0.091 0.000 0.672 251 N CB 0.776 39.217 38.487 -0.077 0.000 2.105 251 N HN 0.007 nan 8.380 nan 0.000 0.645 252 K N 1.143 121.514 120.400 -0.049 0.000 2.592 252 K HA 0.391 4.712 4.320 0.001 0.000 0.203 252 K C -0.123 176.455 176.600 -0.038 0.000 1.070 252 K CA -0.175 56.090 56.287 -0.037 0.000 1.062 252 K CB 0.274 32.760 32.500 -0.023 0.000 0.814 252 K HN 0.413 nan 8.250 nan 0.000 0.502 253 L N 1.306 122.500 121.223 -0.049 0.000 2.492 253 L HA -0.060 4.281 4.340 0.001 0.000 0.280 253 L C 1.529 178.371 176.870 -0.046 0.000 1.240 253 L CA 0.552 55.363 54.840 -0.049 0.000 0.831 253 L CB 0.431 42.454 42.059 -0.061 0.000 1.100 253 L HN 0.204 nan 8.230 nan 0.000 0.505 254 S N 0.124 115.797 115.700 -0.044 0.000 2.593 254 S HA 0.197 4.668 4.470 0.001 0.000 0.235 254 S C 0.245 174.816 174.600 -0.050 0.000 1.059 254 S CA -0.678 57.497 58.200 -0.042 0.000 0.953 254 S CB 0.551 63.731 63.200 -0.033 0.000 0.897 254 S HN 0.768 nan 8.310 nan 0.000 0.507 255 R N 0.038 120.504 120.500 -0.058 0.000 2.739 255 R HA 0.729 5.070 4.340 0.001 0.000 0.271 255 R C -1.496 174.749 176.300 -0.092 0.000 1.010 255 R CA -1.002 55.053 56.100 -0.074 0.000 0.897 255 R CB 1.068 31.324 30.300 -0.073 0.000 1.236 255 R HN -0.060 nan 8.270 nan 0.000 0.466 256 V N 3.363 123.198 119.914 -0.131 0.000 2.539 256 V HA 0.056 4.177 4.120 0.001 0.000 0.300 256 V C -1.526 174.489 176.094 -0.133 0.000 1.019 256 V CA -0.562 61.642 62.300 -0.161 0.000 1.160 256 V CB -0.231 31.376 31.823 -0.361 0.000 0.901 256 V HN 0.739 nan 8.190 nan 0.000 0.481 257 P HA 0.051 nan 4.420 nan 0.000 0.261 257 P C -0.343 176.919 177.300 -0.064 0.000 1.173 257 P CA 0.065 63.133 63.100 -0.054 0.000 0.760 257 P CB 0.530 32.219 31.700 -0.020 0.000 0.783 258 A N 2.800 125.585 122.820 -0.059 0.000 2.404 258 A HA 0.517 4.838 4.320 0.001 0.000 0.273 258 A C 1.330 178.883 177.584 -0.051 0.000 1.144 258 A CA 0.602 52.601 52.037 -0.063 0.000 0.806 258 A CB -0.741 18.224 19.000 -0.059 0.000 1.080 258 A HN 0.816 nan 8.150 nan 0.000 0.509 259 G N 1.347 110.118 108.800 -0.049 0.000 2.551 259 G HA2 -0.185 3.776 3.960 0.001 0.000 0.186 259 G HA3 -0.185 3.776 3.960 0.001 0.000 0.186 259 G C 0.987 175.881 174.900 -0.010 0.000 1.002 259 G CA 0.123 45.197 45.100 -0.043 0.000 0.723 259 G HN 0.549 nan 8.290 nan 0.000 0.481 260 L N 0.991 122.225 121.223 0.020 0.000 2.010 260 L HA -0.148 4.193 4.340 0.001 0.000 0.219 260 L C 0.239 177.196 176.870 0.145 0.000 1.077 260 L CA 2.934 57.842 54.840 0.113 0.000 0.773 260 L CB -1.481 40.680 42.059 0.170 0.000 0.892 260 L HN 0.228 nan 8.230 nan 0.000 0.436 261 P HA -0.149 nan 4.420 nan 0.000 0.216 261 P C 0.801 178.113 177.300 0.020 0.000 1.150 261 P CA 1.414 64.571 63.100 0.096 0.000 0.837 261 P CB -0.078 31.658 31.700 0.060 0.000 0.786 262 D N -1.190 119.204 120.400 -0.010 0.000 2.371 262 D HA 0.000 4.641 4.640 0.001 0.000 0.221 262 D C 0.595 176.859 176.300 -0.060 0.000 0.986 262 D CA 0.431 54.405 54.000 -0.044 0.000 0.899 262 D CB -0.448 40.316 40.800 -0.060 0.000 0.902 262 D HN 0.212 nan 8.370 nan 0.000 0.530 263 L N 1.212 122.408 121.223 -0.046 0.000 2.401 263 L HA 0.111 4.451 4.340 0.001 0.000 0.283 263 L C 1.257 178.066 176.870 -0.102 0.000 1.151 263 L CA -0.352 54.451 54.840 -0.062 0.000 0.942 263 L CB 0.660 42.701 42.059 -0.030 0.000 1.283 263 L HN -0.301 nan 8.230 nan 0.000 0.442 264 K N 2.281 122.613 120.400 -0.114 0.000 2.293 264 K HA -0.155 4.165 4.320 0.001 0.000 0.204 264 K C 0.872 177.364 176.600 -0.179 0.000 1.045 264 K CA 1.400 57.600 56.287 -0.145 0.000 0.933 264 K CB -0.076 32.345 32.500 -0.132 0.000 0.736 264 K HN 0.378 nan 8.250 nan 0.000 0.463 265 L N -0.567 120.556 121.223 -0.167 0.000 3.229 265 L HA 0.249 4.590 4.340 0.001 0.000 0.286 265 L C -0.823 175.940 176.870 -0.178 0.000 1.239 265 L CA -0.242 54.487 54.840 -0.185 0.000 1.035 265 L CB 0.404 42.355 42.059 -0.180 0.000 1.408 265 L HN -0.005 nan 8.230 nan 0.000 0.593 266 L N 0.336 121.455 121.223 -0.174 0.000 2.433 266 L HA 0.082 4.423 4.340 0.001 0.000 0.275 266 L C 1.115 177.865 176.870 -0.200 0.000 1.128 266 L CA 1.145 55.917 54.840 -0.113 0.000 0.875 266 L CB 0.555 42.606 42.059 -0.014 0.000 1.171 266 L HN 0.342 nan 8.230 nan 0.000 0.463 267 Q N 3.170 122.926 119.800 -0.074 0.000 2.280 267 Q HA 0.274 4.614 4.340 0.001 0.000 0.228 267 Q C -0.765 175.311 176.000 0.128 0.000 0.857 267 Q CA 0.062 55.848 55.803 -0.028 0.000 0.939 267 Q CB 1.402 30.119 28.738 -0.034 0.000 1.114 267 Q HN 0.484 nan 8.270 nan 0.000 0.514 268 V N 0.100 120.102 119.914 0.147 0.000 2.614 268 V HA 0.406 4.527 4.120 0.001 0.000 0.281 268 V C -1.489 174.707 176.094 0.171 0.000 1.031 268 V CA -0.716 61.687 62.300 0.171 0.000 0.899 268 V CB 1.587 33.458 31.823 0.080 0.000 1.037 268 V HN -0.091 nan 8.190 nan 0.000 0.456 269 V N 7.831 127.872 119.914 0.211 0.000 2.617 269 V HA 0.618 4.739 4.120 0.001 0.000 0.298 269 V C -1.033 175.204 176.094 0.238 0.000 1.048 269 V CA -0.286 62.123 62.300 0.182 0.000 0.964 269 V CB 1.960 33.886 31.823 0.172 0.000 1.004 269 V HN 0.853 nan 8.190 nan 0.000 0.466 270 Y N 6.240 126.491 120.300 -0.082 0.000 2.376 270 Y HA 0.445 4.996 4.550 0.001 0.000 0.326 270 Y C 0.651 176.336 175.900 -0.357 0.000 0.970 270 Y CA -0.765 57.181 58.100 -0.255 0.000 1.248 270 Y CB 1.743 39.923 38.460 -0.467 0.000 1.117 270 Y HN 0.497 nan 8.280 nan 0.000 0.476 271 L N 3.635 124.663 121.223 -0.325 0.000 2.858 271 L HA 0.084 4.425 4.340 0.001 0.000 0.251 271 L C 0.971 177.554 176.870 -0.478 0.000 1.149 271 L CA -0.242 54.395 54.840 -0.339 0.000 0.955 271 L CB 0.036 42.005 42.059 -0.150 0.000 1.289 271 L HN 0.662 nan 8.230 nan 0.000 0.542 272 H N -0.925 117.820 119.070 -0.541 0.000 2.983 272 H HA -0.069 4.488 4.556 0.002 0.000 0.361 272 H C 0.121 175.161 175.328 -0.479 0.000 1.145 272 H CA 0.671 56.234 56.048 -0.808 0.000 1.404 272 H CB 0.166 28.908 29.762 -1.701 0.000 1.356 272 H HN -0.011 nan 8.280 nan 0.000 0.612 273 T N 1.296 115.730 114.554 -0.199 0.000 4.096 273 T HA -0.189 4.162 4.350 0.001 0.000 0.343 273 T C 0.220 174.850 174.700 -0.117 0.000 0.756 273 T CA 1.111 63.160 62.100 -0.085 0.000 1.914 273 T CB -1.300 67.572 68.868 0.007 0.000 1.873 273 T HN 0.715 nan 8.240 nan 0.000 0.850 274 N N 0.307 118.928 118.700 -0.130 0.000 2.867 274 N HA 0.438 5.179 4.740 0.001 0.000 0.326 274 N C 0.617 176.085 175.510 -0.069 0.000 1.355 274 N CA -0.608 52.379 53.050 -0.106 0.000 0.830 274 N CB 0.579 38.992 38.487 -0.122 0.000 1.152 274 N HN 0.184 nan 8.380 nan 0.000 0.569 275 N N 0.060 118.725 118.700 -0.059 0.000 2.517 275 N HA 0.340 5.081 4.740 0.001 0.000 0.285 275 N C -1.111 174.374 175.510 -0.041 0.000 1.528 275 N CA -0.135 52.891 53.050 -0.041 0.000 0.892 275 N CB 0.042 38.510 38.487 -0.032 0.000 1.356 275 N HN 0.375 nan 8.380 nan 0.000 0.495 276 I N 0.367 120.907 120.570 -0.050 0.000 2.587 276 I HA -0.010 4.160 4.170 0.001 0.000 0.284 276 I C 1.528 177.624 176.117 -0.035 0.000 1.134 276 I CA 0.274 61.545 61.300 -0.048 0.000 1.410 276 I CB 1.208 39.173 38.000 -0.057 0.000 1.392 276 I HN 0.208 nan 8.210 nan 0.000 0.545 277 T N 5.173 119.706 114.554 -0.036 0.000 3.045 277 T HA 0.054 4.405 4.350 0.001 0.000 0.239 277 T C 0.690 175.368 174.700 -0.037 0.000 1.008 277 T CA 0.390 62.470 62.100 -0.032 0.000 1.143 277 T CB 0.296 69.147 68.868 -0.029 0.000 0.894 277 T HN 0.567 nan 8.240 nan 0.000 0.451 278 K N 1.198 121.572 120.400 -0.043 0.000 2.270 278 K HA 0.581 4.902 4.320 0.001 0.000 0.255 278 K C -1.683 174.876 176.600 -0.068 0.000 0.936 278 K CA -0.687 55.571 56.287 -0.049 0.000 0.809 278 K CB 2.173 34.644 32.500 -0.047 0.000 1.131 278 K HN 0.065 nan 8.250 nan 0.000 0.427 279 V N 3.566 123.437 119.914 -0.071 0.000 2.250 279 V HA 0.267 4.387 4.120 0.001 0.000 0.268 279 V C 0.669 176.686 176.094 -0.127 0.000 1.043 279 V CA -0.922 61.314 62.300 -0.107 0.000 0.814 279 V CB 0.625 32.404 31.823 -0.073 0.000 1.072 279 V HN 0.970 nan 8.190 nan 0.000 0.451 280 G N 2.391 111.106 108.800 -0.143 0.000 2.469 280 G HA2 0.164 4.124 3.960 0.001 0.000 0.229 280 G HA3 0.164 4.124 3.960 0.001 0.000 0.229 280 G C 1.113 175.932 174.900 -0.135 0.000 1.222 280 G CA 0.039 45.062 45.100 -0.127 0.000 0.861 280 G HN 0.507 nan 8.290 nan 0.000 0.538 281 V N 1.568 121.427 119.914 -0.093 0.000 2.759 281 V HA -0.112 4.009 4.120 0.001 0.000 0.256 281 V C 1.390 177.447 176.094 -0.061 0.000 1.080 281 V CA 1.664 63.917 62.300 -0.078 0.000 1.101 281 V CB -0.403 31.393 31.823 -0.045 0.000 0.698 281 V HN 0.641 nan 8.190 nan 0.000 0.477 282 N N -0.160 118.498 118.700 -0.069 0.000 2.458 282 N HA 0.124 4.865 4.740 0.001 0.000 0.274 282 N C 0.309 175.758 175.510 -0.102 0.000 1.242 282 N CA -0.001 53.022 53.050 -0.044 0.000 0.904 282 N CB 0.546 39.019 38.487 -0.022 0.000 1.206 282 N HN 0.308 nan 8.380 nan 0.000 0.510 283 D N -0.976 119.287 120.400 -0.228 0.000 2.355 283 D HA 0.106 4.747 4.640 0.001 0.000 0.218 283 D C 0.457 176.341 176.300 -0.694 0.000 1.004 283 D CA 0.723 54.428 54.000 -0.492 0.000 0.880 283 D CB 0.274 40.650 40.800 -0.706 0.000 0.911 283 D HN 0.234 nan 8.370 nan 0.000 0.528 284 F N -1.160 118.811 119.950 0.035 0.000 2.083 284 F HA 0.203 4.731 4.527 0.001 0.000 0.259 284 F C 0.899 176.871 175.800 0.286 0.000 0.953 284 F CA -0.438 57.629 58.000 0.111 0.000 1.156 284 F CB -0.038 38.913 39.000 -0.082 0.000 1.297 284 F HN -0.221 nan 8.300 nan 0.000 0.733 285 c N 2.806 121.656 118.600 0.418 0.000 2.534 285 c HA 0.505 5.076 4.570 0.001 0.000 0.385 285 c C -2.077 172.126 174.090 0.187 0.000 1.264 285 c CA -1.058 55.466 56.329 0.326 0.000 2.342 285 c CB 0.581 43.266 42.510 0.292 0.000 2.564 285 c HN 0.048 nan 8.230 nan 0.000 0.603 286 P HA 0.306 nan 4.420 nan 0.000 0.282 286 P C 0.499 177.846 177.300 0.078 0.000 1.259 286 P CA -0.413 62.733 63.100 0.076 0.000 0.826 286 P CB 0.482 32.205 31.700 0.037 0.000 1.064 287 V N 0.617 120.561 119.914 0.050 0.000 2.261 287 V HA -0.058 4.063 4.120 0.001 0.000 0.246 287 V C 1.447 177.584 176.094 0.072 0.000 1.047 287 V CA 2.150 64.481 62.300 0.051 0.000 1.015 287 V CB -1.498 30.341 31.823 0.028 0.000 0.642 287 V HN 0.789 nan 8.190 nan 0.000 0.446 288 G N -0.522 108.317 108.800 0.066 0.000 2.800 288 G HA2 0.438 4.398 3.960 0.001 0.000 0.340 288 G HA3 0.438 4.398 3.960 0.001 0.000 0.340 288 G C -0.422 174.554 174.900 0.127 0.000 1.089 288 G CA -0.664 44.491 45.100 0.093 0.000 1.144 288 G HN 0.227 nan 8.290 nan 0.000 0.461 289 F N 2.851 122.816 119.950 0.026 0.000 2.295 289 F HA 0.041 4.568 4.527 0.001 0.000 0.410 289 F C 0.937 176.741 175.800 0.008 0.000 0.891 289 F CA 1.586 59.603 58.000 0.028 0.000 1.125 289 F CB 0.756 39.782 39.000 0.044 0.000 0.860 289 F HN 0.476 nan 8.300 nan 0.000 0.551 290 G N 2.915 111.229 108.800 -0.810 0.000 3.244 290 G HA2 0.442 4.403 3.960 0.001 0.000 0.197 290 G HA3 0.442 4.403 3.960 0.001 0.000 0.197 290 G C 0.076 174.411 174.900 -0.941 0.000 1.531 290 G CA 0.228 44.905 45.100 -0.705 0.000 0.747 290 G HN 1.427 nan 8.290 nan 0.000 0.763 291 V N -1.331 118.242 119.914 -0.567 0.000 4.633 291 V HA -0.040 4.081 4.120 0.001 0.000 0.506 291 V C 1.154 177.076 176.094 -0.286 0.000 2.061 291 V CA 1.459 63.499 62.300 -0.434 0.000 2.328 291 V CB -1.030 30.589 31.823 -0.340 0.000 0.999 291 V HN 0.512 nan 8.190 nan 0.000 0.376 292 K N 1.396 121.646 120.400 -0.249 0.000 2.360 292 K HA 0.051 4.372 4.320 0.001 0.000 0.201 292 K C 1.101 177.570 176.600 -0.218 0.000 1.046 292 K CA 0.974 57.147 56.287 -0.190 0.000 0.945 292 K CB -0.379 32.026 32.500 -0.159 0.000 0.750 292 K HN 0.516 nan 8.250 nan 0.000 0.464 293 R N 0.789 121.119 120.500 -0.282 0.000 2.580 293 R HA 0.579 4.920 4.340 0.001 0.000 0.267 293 R C -0.891 175.185 176.300 -0.375 0.000 1.125 293 R CA -0.165 55.754 56.100 -0.303 0.000 1.188 293 R CB 0.581 30.702 30.300 -0.299 0.000 1.155 293 R HN 0.166 nan 8.270 nan 0.000 0.586 294 A N 0.961 123.544 122.820 -0.395 0.000 2.498 294 A HA 0.515 4.835 4.320 0.001 0.000 0.298 294 A C -1.594 175.737 177.584 -0.421 0.000 1.075 294 A CA -0.638 51.140 52.037 -0.433 0.000 0.714 294 A CB 0.807 19.639 19.000 -0.280 0.000 1.299 294 A HN 0.652 nan 8.150 nan 0.000 0.407 295 Y N 0.321 120.564 120.300 -0.094 0.000 2.309 295 Y HA 0.377 4.927 4.550 0.001 0.000 0.327 295 Y C -0.044 175.820 175.900 -0.060 0.000 1.172 295 Y CA 0.139 58.216 58.100 -0.039 0.000 1.280 295 Y CB 0.644 39.126 38.460 0.037 0.000 1.234 295 Y HN 0.626 nan 8.280 nan 0.000 0.512 296 Y N 1.121 121.531 120.300 0.183 0.000 2.457 296 Y HA -0.053 4.498 4.550 0.001 0.000 0.341 296 Y C 1.211 177.148 175.900 0.061 0.000 1.240 296 Y CA 0.451 58.595 58.100 0.073 0.000 1.437 296 Y CB 0.408 38.870 38.460 0.003 0.000 1.328 296 Y HN 0.685 nan 8.280 nan 0.000 0.588 297 N N -0.137 118.690 118.700 0.212 0.000 2.166 297 N HA 0.224 4.965 4.740 0.001 0.000 0.213 297 N C -0.441 175.132 175.510 0.105 0.000 1.222 297 N CA 0.128 53.254 53.050 0.127 0.000 0.900 297 N CB 0.570 39.114 38.487 0.095 0.000 1.055 297 N HN 0.806 nan 8.380 nan 0.000 0.515 298 G N 1.262 110.135 108.800 0.123 0.000 2.635 298 G HA2 0.457 4.418 3.960 0.001 0.000 0.295 298 G HA3 0.457 4.418 3.960 0.001 0.000 0.295 298 G C -1.651 173.266 174.900 0.029 0.000 1.359 298 G CA -0.397 44.762 45.100 0.099 0.000 1.232 298 G HN 0.058 nan 8.290 nan 0.000 0.597 299 I N 2.253 122.735 120.570 -0.148 0.000 2.499 299 I HA 0.410 4.581 4.170 0.001 0.000 0.288 299 I C 0.293 176.243 176.117 -0.279 0.000 1.048 299 I CA -0.883 60.227 61.300 -0.315 0.000 1.062 299 I CB 2.430 39.974 38.000 -0.760 0.000 1.238 299 I HN 0.585 nan 8.210 nan 0.000 0.426 300 S N 5.857 121.414 115.700 -0.237 0.000 2.608 300 S HA 0.724 5.195 4.470 0.001 0.000 0.291 300 S C -0.236 174.164 174.600 -0.334 0.000 1.146 300 S CA -0.378 57.680 58.200 -0.236 0.000 1.043 300 S CB 2.702 65.738 63.200 -0.273 0.000 1.037 300 S HN 0.622 nan 8.310 nan 0.000 0.520 301 L N 0.508 121.525 121.223 -0.342 0.000 4.293 301 L HA 0.330 4.670 4.340 0.001 0.000 0.441 301 L C -0.132 176.678 176.870 -0.099 0.000 0.914 301 L CA -0.037 54.601 54.840 -0.337 0.000 1.791 301 L CB -0.560 41.087 42.059 -0.686 0.000 2.207 301 L HN 0.838 nan 8.230 nan 0.000 0.614 302 F N 0.959 121.060 119.950 0.251 0.000 2.650 302 F HA 0.189 4.717 4.527 0.002 0.000 0.355 302 F C 1.103 176.983 175.800 0.133 0.000 1.163 302 F CA 0.203 58.345 58.000 0.237 0.000 1.374 302 F CB -0.267 38.794 39.000 0.101 0.000 1.065 302 F HN 0.225 nan 8.300 nan 0.000 0.616 303 N N 1.526 120.384 118.700 0.263 0.000 2.780 303 N HA -0.245 4.496 4.740 0.001 0.000 0.247 303 N C -1.502 174.022 175.510 0.022 0.000 1.076 303 N CA 0.646 53.780 53.050 0.141 0.000 0.688 303 N CB -1.160 37.451 38.487 0.207 0.000 0.957 303 N HN 0.766 nan 8.380 nan 0.000 0.551 304 N N 0.123 118.852 118.700 0.047 0.000 2.287 304 N HA 0.295 5.035 4.740 0.001 0.000 0.289 304 N C -2.796 172.729 175.510 0.025 0.000 1.066 304 N CA -0.874 52.184 53.050 0.014 0.000 0.841 304 N CB 2.535 41.019 38.487 -0.004 0.000 1.599 304 N HN -0.111 nan 8.380 nan 0.000 0.476 305 P HA 0.079 nan 4.420 nan 0.000 0.266 305 P C -0.714 176.566 177.300 -0.033 0.000 1.419 305 P CA 0.177 63.266 63.100 -0.017 0.000 1.112 305 P CB 0.266 31.957 31.700 -0.015 0.000 1.438 306 V N 5.554 125.432 119.914 -0.060 0.000 2.926 306 V HA 0.214 4.334 4.120 0.001 0.000 0.251 306 V C -2.857 173.130 176.094 -0.177 0.000 1.724 306 V CA -1.149 61.092 62.300 -0.098 0.000 0.858 306 V CB 2.004 33.826 31.823 -0.001 0.000 1.199 306 V HN 0.253 nan 8.190 nan 0.000 0.490 307 P HA 0.343 nan 4.420 nan 0.000 0.279 307 P C 0.595 177.371 177.300 -0.874 0.000 1.276 307 P CA 0.013 62.509 63.100 -1.006 0.000 0.801 307 P CB 0.594 30.915 31.700 -2.298 0.000 1.127 308 Y N -0.950 118.895 120.300 -0.759 0.000 2.242 308 Y HA -0.091 4.460 4.550 0.001 0.000 0.291 308 Y C 2.165 177.991 175.900 -0.124 0.000 1.137 308 Y CA 0.718 58.550 58.100 -0.447 0.000 1.181 308 Y CB -1.712 36.549 38.460 -0.332 0.000 0.989 308 Y HN 0.417 nan 8.280 nan 0.000 0.527 309 W N 1.353 122.467 121.300 -0.310 0.000 3.077 309 W HA 0.219 4.879 4.660 0.001 0.000 0.245 309 W C 1.308 177.790 176.519 -0.062 0.000 1.316 309 W CA 0.339 57.599 57.345 -0.142 0.000 1.537 309 W CB -0.489 28.782 29.460 -0.316 0.000 1.131 309 W HN 0.114 nan 8.180 nan 0.000 0.695 310 E N 0.686 120.738 120.200 -0.247 0.000 2.340 310 E HA -0.005 4.346 4.350 0.001 0.000 0.194 310 E C 0.426 177.021 176.600 -0.007 0.000 0.996 310 E CA 0.286 56.632 56.400 -0.091 0.000 0.869 310 E CB 0.263 29.836 29.700 -0.212 0.000 0.835 310 E HN 0.035 nan 8.360 nan 0.000 0.493 311 V N 2.325 122.258 119.914 0.032 0.000 2.277 311 V HA 0.205 4.326 4.120 0.001 0.000 0.269 311 V C -0.454 175.656 176.094 0.026 0.000 1.036 311 V CA -0.549 61.773 62.300 0.038 0.000 0.821 311 V CB 0.509 32.379 31.823 0.078 0.000 1.052 311 V HN 0.249 nan 8.190 nan 0.000 0.462 312 Q N 7.633 127.434 119.800 0.001 0.000 2.375 312 Q HA -0.031 4.309 4.340 0.001 0.000 0.344 312 Q C -1.573 174.407 176.000 -0.033 0.000 1.169 312 Q CA 0.263 56.070 55.803 0.006 0.000 1.035 312 Q CB 1.039 29.770 28.738 -0.011 0.000 1.222 312 Q HN 0.566 nan 8.270 nan 0.000 0.412 313 P HA -0.047 nan 4.420 nan 0.000 0.218 313 P C 0.479 177.782 177.300 0.005 0.000 1.152 313 P CA 1.491 64.614 63.100 0.037 0.000 0.826 313 P CB -0.101 31.649 31.700 0.084 0.000 0.790 314 A N -0.421 122.403 122.820 0.006 0.000 2.104 314 A HA -0.257 4.064 4.320 0.001 0.000 0.223 314 A C 2.178 179.755 177.584 -0.012 0.000 1.164 314 A CA 2.396 54.440 52.037 0.013 0.000 0.659 314 A CB -2.072 16.934 19.000 0.011 0.000 0.808 314 A HN 0.190 nan 8.150 nan 0.000 0.465 315 T N -0.886 113.597 114.554 -0.118 0.000 2.788 315 T HA -0.059 4.292 4.350 0.001 0.000 0.268 315 T C 0.254 174.845 174.700 -0.182 0.000 1.044 315 T CA 1.166 63.127 62.100 -0.231 0.000 1.139 315 T CB -0.327 68.275 68.868 -0.442 0.000 0.867 315 T HN 0.424 nan 8.240 nan 0.000 0.454 316 F N 2.041 122.054 119.950 0.105 0.000 2.883 316 F HA 0.371 4.899 4.527 0.001 0.000 0.312 316 F C 1.499 177.353 175.800 0.091 0.000 1.246 316 F CA -1.450 56.590 58.000 0.068 0.000 1.238 316 F CB -0.402 38.600 39.000 0.003 0.000 1.195 316 F HN 0.087 nan 8.300 nan 0.000 0.526 317 R N -0.559 120.084 120.500 0.238 0.000 2.092 317 R HA -0.103 4.238 4.340 0.001 0.000 0.231 317 R C 1.627 178.048 176.300 0.202 0.000 1.119 317 R CA 1.724 57.935 56.100 0.185 0.000 0.970 317 R CB -1.215 29.173 30.300 0.146 0.000 0.864 317 R HN 0.499 nan 8.270 nan 0.000 0.440 318 c N -0.111 118.669 118.600 0.300 0.000 2.697 318 c HA 0.446 5.017 4.570 0.001 0.000 0.267 318 c C 1.335 175.666 174.090 0.402 0.000 1.278 318 c CA -1.232 55.340 56.329 0.404 0.000 1.708 318 c CB -0.873 41.927 42.510 0.484 0.000 1.860 318 c HN 0.298 nan 8.230 nan 0.000 0.589 319 V N 2.765 122.858 119.914 0.297 0.000 3.441 319 V HA 0.427 4.548 4.120 0.001 0.000 0.300 319 V C 1.431 177.571 176.094 0.076 0.000 1.091 319 V CA 1.386 63.810 62.300 0.206 0.000 1.099 319 V CB 1.577 33.438 31.823 0.064 0.000 1.138 319 V HN 0.686 nan 8.190 nan 0.000 0.471 320 T N 0.417 114.995 114.554 0.041 0.000 3.395 320 T HA 0.201 4.552 4.350 0.001 0.000 0.230 320 T C 0.673 175.360 174.700 -0.022 0.000 0.958 320 T CA 0.381 62.462 62.100 -0.031 0.000 1.377 320 T CB -0.440 68.427 68.868 -0.003 0.000 1.124 320 T HN 0.691 nan 8.240 nan 0.000 0.425 321 D N 0.231 120.627 120.400 -0.008 0.000 2.398 321 D HA 0.260 4.900 4.640 0.001 0.000 0.247 321 D C 1.311 177.604 176.300 -0.012 0.000 1.227 321 D CA -0.670 53.325 54.000 -0.009 0.000 0.980 321 D CB 0.957 41.754 40.800 -0.004 0.000 1.106 321 D HN 0.008 nan 8.370 nan 0.000 0.493 322 R N 0.754 121.249 120.500 -0.008 0.000 2.055 322 R HA -0.032 4.309 4.340 0.001 0.000 0.226 322 R C 1.919 178.202 176.300 -0.029 0.000 1.135 322 R CA 0.574 56.669 56.100 -0.007 0.000 0.959 322 R CB -0.805 29.498 30.300 0.005 0.000 0.854 322 R HN 0.422 nan 8.270 nan 0.000 0.431 323 L N 1.286 122.497 121.223 -0.020 0.000 2.456 323 L HA -0.139 4.202 4.340 0.001 0.000 0.225 323 L C 2.187 179.042 176.870 -0.025 0.000 1.142 323 L CA 1.654 56.482 54.840 -0.021 0.000 0.796 323 L CB -1.736 40.316 42.059 -0.012 0.000 0.920 323 L HN 0.190 nan 8.230 nan 0.000 0.446 324 A N -0.892 121.907 122.820 -0.036 0.000 2.235 324 A HA 0.078 4.398 4.320 0.001 0.000 0.208 324 A C 1.277 178.794 177.584 -0.112 0.000 1.172 324 A CA 0.234 52.247 52.037 -0.041 0.000 0.786 324 A CB -0.311 18.674 19.000 -0.024 0.000 0.804 324 A HN 0.321 nan 8.150 nan 0.000 0.479 325 I N 1.094 121.576 120.570 -0.145 0.000 2.503 325 I HA 0.122 4.292 4.170 0.001 0.000 0.277 325 I C -0.504 175.570 176.117 -0.072 0.000 1.078 325 I CA -0.538 60.614 61.300 -0.247 0.000 1.184 325 I CB 0.903 38.651 38.000 -0.421 0.000 1.353 325 I HN 0.099 nan 8.210 nan 0.000 0.490 326 Q N 5.792 125.584 119.800 -0.014 0.000 2.263 326 Q HA 0.373 4.714 4.340 0.001 0.000 0.270 326 Q C -0.908 175.303 176.000 0.352 0.000 1.104 326 Q CA 0.912 56.798 55.803 0.137 0.000 0.909 326 Q CB 0.985 29.820 28.738 0.162 0.000 1.214 326 Q HN 0.599 nan 8.270 nan 0.000 0.400 327 F N 0.000 120.010 119.950 0.100 0.000 2.286 327 F HA 0.000 4.528 4.527 0.001 0.000 0.279 327 F CA 0.000 58.071 58.000 0.119 0.000 1.383 327 F CB 0.000 39.045 39.000 0.075 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574