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 1y0y_1_A DATA FIRST_RESID 6 DATA SEQUENCE MVDYELLKKV VEAPGVSGYE FLGIRDVVIE EIKDYVDEVK VDKLGNVIAH DATA SEQUENCE KKGEGPKVMI AAHMDQIGLM VTHIEKNGFL RVAPIGGVDP KTLIAQRFKV DATA SEQUENCE WIDKGKFIYG VGASXXXXXX XXXXXXXAPD WDQIFIDIGA ESKEEAEDMG DATA SEQUENCE VKIGTVITWD GRLERLGKHR FVSIAFDDRI AVYTILEVAK QLKDAKADVY DATA SEQUENCE FVATVQEEVG LRGARTSAFG IEPDYGFAID VTIAADIPGT PEHKQVTHLG DATA SEQUENCE KGTAIKIMDR SVICHPTIVR WLEELAKKHE IPYQLEILLG GGTDAGAIHL DATA SEQUENCE TKAGVPTGAL SVPARYIHSN TEVVDERDVD ATVELMTKAL ENIHELKI 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.395 176.300 0.158 0.000 1.140 6 M CA 0.000 55.392 55.300 0.153 0.000 0.988 6 M CB 0.000 32.694 32.600 0.157 0.000 1.302 7 V N -2.399 117.624 119.914 0.181 0.000 3.046 7 V HA 0.651 4.774 4.120 0.005 0.000 0.316 7 V C -0.756 175.441 176.094 0.172 0.000 1.104 7 V CA -0.705 61.692 62.300 0.161 0.000 1.006 7 V CB 2.060 33.830 31.823 -0.089 0.000 1.058 7 V HN 0.153 nan 8.190 nan 0.000 0.440 8 D N 1.008 121.560 120.400 0.253 0.000 2.470 8 D HA 0.116 4.759 4.640 0.005 0.000 0.226 8 D C 0.648 177.037 176.300 0.148 0.000 1.196 8 D CA -0.002 54.127 54.000 0.216 0.000 0.979 8 D CB 0.080 41.025 40.800 0.242 0.000 1.059 8 D HN 0.709 nan 8.370 nan 0.000 0.515 9 Y N 3.012 123.309 120.300 -0.005 0.000 2.102 9 Y HA -0.302 4.251 4.550 0.005 0.000 0.280 9 Y C 2.001 177.886 175.900 -0.026 0.000 1.178 9 Y CA 2.309 60.374 58.100 -0.058 0.000 1.146 9 Y CB 0.159 38.631 38.460 0.019 0.000 0.968 9 Y HN 0.401 nan 8.280 nan 0.000 0.504 10 E N 0.008 120.293 120.200 0.141 0.000 2.077 10 E HA -0.215 4.138 4.350 0.005 0.000 0.193 10 E C 2.028 178.634 176.600 0.010 0.000 0.989 10 E CA 1.428 57.870 56.400 0.071 0.000 0.800 10 E CB -0.686 29.079 29.700 0.107 0.000 0.746 10 E HN 0.458 nan 8.360 nan 0.000 0.452 11 L N -0.068 121.189 121.223 0.056 0.000 2.056 11 L HA -0.033 4.309 4.340 0.005 0.000 0.207 11 L C 2.175 179.082 176.870 0.061 0.000 1.078 11 L CA 1.479 56.373 54.840 0.089 0.000 0.749 11 L CB -0.789 41.371 42.059 0.168 0.000 0.901 11 L HN 0.350 nan 8.230 nan 0.000 0.433 12 L N -0.058 121.131 121.223 -0.057 0.000 2.046 12 L HA -0.222 4.121 4.340 0.005 0.000 0.208 12 L C 2.562 179.298 176.870 -0.223 0.000 1.077 12 L CA 2.047 56.742 54.840 -0.242 0.000 0.747 12 L CB -0.874 40.807 42.059 -0.630 0.000 0.896 12 L HN 0.387 nan 8.230 nan 0.000 0.432 13 K N -0.533 119.688 120.400 -0.298 0.000 2.057 13 K HA -0.216 4.107 4.320 0.005 0.000 0.207 13 K C 2.122 178.658 176.600 -0.107 0.000 1.049 13 K CA 1.623 57.763 56.287 -0.244 0.000 0.931 13 K CB -0.037 32.315 32.500 -0.247 0.000 0.714 13 K HN 0.331 nan 8.250 nan 0.000 0.440 14 K N 0.262 120.628 120.400 -0.057 0.000 2.057 14 K HA -0.132 4.191 4.320 0.005 0.000 0.207 14 K C 2.084 178.678 176.600 -0.010 0.000 1.049 14 K CA 1.713 57.992 56.287 -0.013 0.000 0.931 14 K CB -0.143 32.365 32.500 0.012 0.000 0.714 14 K HN 0.197 nan 8.250 nan 0.000 0.440 15 V N -0.795 119.117 119.914 -0.004 0.000 2.488 15 V HA -0.137 3.986 4.120 0.005 0.000 0.246 15 V C 2.204 178.292 176.094 -0.010 0.000 1.046 15 V CA 1.421 63.727 62.300 0.010 0.000 1.053 15 V CB -0.811 31.044 31.823 0.053 0.000 0.679 15 V HN 0.166 nan 8.190 nan 0.000 0.458 16 V N -0.965 118.924 119.914 -0.041 0.000 2.719 16 V HA 0.037 4.160 4.120 0.005 0.000 0.252 16 V C 2.172 178.228 176.094 -0.063 0.000 1.065 16 V CA 1.826 64.085 62.300 -0.069 0.000 1.086 16 V CB -0.977 30.746 31.823 -0.167 0.000 0.700 16 V HN 0.616 nan 8.190 nan 0.000 0.467 17 E N 1.517 121.686 120.200 -0.052 0.000 2.489 17 E HA 0.387 4.740 4.350 0.005 0.000 0.193 17 E C 1.058 177.659 176.600 0.002 0.000 1.057 17 E CA 0.442 56.830 56.400 -0.019 0.000 0.866 17 E CB 0.246 29.939 29.700 -0.013 0.000 0.916 17 E HN 0.723 nan 8.360 nan 0.000 0.500 18 A N 3.602 126.408 122.820 -0.025 0.000 2.409 18 A HA 0.264 4.587 4.320 0.005 0.000 0.262 18 A C -2.154 175.353 177.584 -0.129 0.000 1.113 18 A CA -1.353 50.647 52.037 -0.062 0.000 0.790 18 A CB 0.027 18.995 19.000 -0.053 0.000 1.046 18 A HN -0.083 nan 8.150 nan 0.000 0.496 19 P HA 0.404 nan 4.420 nan 0.000 0.275 19 P C 0.104 177.189 177.300 -0.359 0.000 1.228 19 P CA 0.089 62.922 63.100 -0.446 0.000 0.786 19 P CB 1.352 32.326 31.700 -1.210 0.000 0.927 20 G N 1.332 109.975 108.800 -0.261 0.000 4.034 20 G HA2 0.323 4.286 3.960 0.005 0.000 0.243 20 G HA3 0.323 4.286 3.960 0.005 0.000 0.243 20 G C -0.404 174.445 174.900 -0.085 0.000 3.856 20 G CA -0.436 44.556 45.100 -0.180 0.000 0.558 20 G HN 0.491 nan 8.290 nan 0.000 0.231 21 V N -0.785 119.073 119.914 -0.093 0.000 3.185 21 V HA 0.709 4.832 4.120 0.005 0.000 0.305 21 V C 0.928 177.051 176.094 0.048 0.000 1.090 21 V CA -0.421 61.866 62.300 -0.022 0.000 1.107 21 V CB 1.123 32.913 31.823 -0.054 0.000 1.061 21 V HN 0.530 nan 8.190 nan 0.000 0.480 22 S N 2.366 118.101 115.700 0.059 0.000 2.593 22 S HA 0.377 4.850 4.470 0.005 0.000 0.300 22 S C 1.428 176.116 174.600 0.147 0.000 1.267 22 S CA 0.635 58.881 58.200 0.077 0.000 1.065 22 S CB -0.019 63.208 63.200 0.046 0.000 0.807 22 S HN 2.270 nan 8.310 nan 0.000 0.499 23 G N 2.341 111.191 108.800 0.083 0.000 2.267 23 G HA2 -0.305 3.658 3.960 0.005 0.000 0.257 23 G HA3 -0.305 3.658 3.960 0.005 0.000 0.257 23 G C 0.138 174.920 174.900 -0.197 0.000 0.998 23 G CA 0.312 45.410 45.100 -0.004 0.000 0.620 23 G HN 0.750 nan 8.290 nan 0.000 0.529 24 Y N 0.615 120.877 120.300 -0.063 0.000 2.698 24 Y HA 0.450 5.003 4.550 0.005 0.000 0.261 24 Y C 1.589 177.179 175.900 -0.517 0.000 1.104 24 Y CA 0.086 57.963 58.100 -0.371 0.000 1.145 24 Y CB 0.675 38.908 38.460 -0.378 0.000 1.191 24 Y HN 0.249 nan 8.280 nan 0.000 0.564 25 E N 0.123 120.245 120.200 -0.130 0.000 2.204 25 E HA -0.185 4.168 4.350 0.005 0.000 0.195 25 E C 1.531 178.062 176.600 -0.115 0.000 0.990 25 E CA 1.381 57.727 56.400 -0.091 0.000 0.821 25 E CB -0.411 29.302 29.700 0.022 0.000 0.750 25 E HN 0.704 nan 8.360 nan 0.000 0.477 26 F N -0.566 119.367 119.950 -0.028 0.000 2.494 26 F HA 0.017 4.547 4.527 0.005 0.000 0.298 26 F C 1.382 177.164 175.800 -0.030 0.000 1.106 26 F CA 0.598 58.580 58.000 -0.029 0.000 1.452 26 F CB -0.493 38.484 39.000 -0.039 0.000 1.085 26 F HN -0.080 nan 8.300 nan 0.000 0.569 27 L N 0.099 120.957 121.223 -0.608 0.000 2.478 27 L HA 0.233 4.576 4.340 0.005 0.000 0.223 27 L C 2.012 178.721 176.870 -0.269 0.000 1.140 27 L CA 0.960 55.547 54.840 -0.421 0.000 0.842 27 L CB -0.402 41.310 42.059 -0.578 0.000 0.953 27 L HN 0.597 nan 8.230 nan 0.000 0.452 28 G N -1.001 107.671 108.800 -0.213 0.000 4.315 28 G HA2 -0.113 3.849 3.960 0.005 0.000 0.190 28 G HA3 -0.113 3.849 3.960 0.005 0.000 0.190 28 G C 0.744 175.591 174.900 -0.088 0.000 1.222 28 G CA 0.118 45.123 45.100 -0.159 0.000 1.019 28 G HN -0.014 nan 8.290 nan 0.000 0.362 29 I N 1.939 122.452 120.570 -0.095 0.000 2.264 29 I HA 0.073 4.246 4.170 0.005 0.000 0.248 29 I C 2.484 178.599 176.117 -0.002 0.000 1.111 29 I CA 2.001 63.277 61.300 -0.039 0.000 1.382 29 I CB -0.263 37.718 38.000 -0.032 0.000 1.060 29 I HN 0.275 nan 8.210 nan 0.000 0.418 30 R N 0.410 120.916 120.500 0.009 0.000 2.094 30 R HA -0.224 4.119 4.340 0.005 0.000 0.239 30 R C 1.879 178.204 176.300 0.042 0.000 1.137 30 R CA 2.316 58.442 56.100 0.043 0.000 0.943 30 R CB -0.522 29.825 30.300 0.077 0.000 0.850 30 R HN 0.378 nan 8.270 nan 0.000 0.433 31 D N -0.139 120.282 120.400 0.036 0.000 2.178 31 D HA -0.110 4.533 4.640 0.005 0.000 0.201 31 D C 1.961 178.278 176.300 0.028 0.000 0.980 31 D CA 0.969 54.990 54.000 0.035 0.000 0.842 31 D CB -0.071 40.749 40.800 0.034 0.000 0.948 31 D HN 0.134 nan 8.370 nan 0.000 0.472 32 V N 0.653 120.579 119.914 0.020 0.000 2.358 32 V HA -0.191 3.932 4.120 0.005 0.000 0.246 32 V C 2.661 178.771 176.094 0.026 0.000 1.047 32 V CA 0.952 63.264 62.300 0.021 0.000 1.035 32 V CB -0.381 31.450 31.823 0.013 0.000 0.658 32 V HN 0.056 nan 8.190 nan 0.000 0.452 33 V N -0.063 119.868 119.914 0.028 0.000 2.295 33 V HA -0.260 3.863 4.120 0.005 0.000 0.246 33 V C 2.191 178.307 176.094 0.037 0.000 1.049 33 V CA 2.207 64.526 62.300 0.031 0.000 1.024 33 V CB -0.485 31.363 31.823 0.041 0.000 0.648 33 V HN 0.433 nan 8.190 nan 0.000 0.447 34 I N -0.056 120.539 120.570 0.042 0.000 2.163 34 I HA -0.285 3.888 4.170 0.005 0.000 0.243 34 I C 2.629 178.766 176.117 0.033 0.000 1.085 34 I CA 2.113 63.439 61.300 0.043 0.000 1.347 34 I CB -0.419 37.606 38.000 0.042 0.000 1.044 34 I HN 0.414 nan 8.210 nan 0.000 0.408 35 E N 0.878 121.095 120.200 0.029 0.000 2.077 35 E HA -0.236 4.116 4.350 0.005 0.000 0.193 35 E C 1.803 178.421 176.600 0.030 0.000 0.989 35 E CA 1.188 57.601 56.400 0.023 0.000 0.800 35 E CB 0.160 29.874 29.700 0.024 0.000 0.746 35 E HN 0.387 nan 8.360 nan 0.000 0.452 36 E N -0.080 120.146 120.200 0.043 0.000 2.435 36 E HA -0.019 4.333 4.350 0.005 0.000 0.195 36 E C 1.708 178.380 176.600 0.120 0.000 1.029 36 E CA 0.339 56.781 56.400 0.071 0.000 0.865 36 E CB 0.439 30.165 29.700 0.044 0.000 0.833 36 E HN 0.433 nan 8.360 nan 0.000 0.510 37 I N 0.741 121.363 120.570 0.086 0.000 4.312 37 I HA -0.060 4.113 4.170 0.005 0.000 0.324 37 I C 2.094 178.269 176.117 0.096 0.000 1.298 37 I CA 0.171 61.543 61.300 0.119 0.000 1.231 37 I CB 0.266 38.284 38.000 0.030 0.000 1.152 37 I HN -0.082 nan 8.210 nan 0.000 0.421 38 K N 0.161 120.578 120.400 0.028 0.000 2.113 38 K HA -0.219 4.103 4.320 0.005 0.000 0.208 38 K C 0.839 177.381 176.600 -0.097 0.000 1.047 38 K CA 1.941 58.220 56.287 -0.013 0.000 0.928 38 K CB -0.445 32.045 32.500 -0.016 0.000 0.716 38 K HN 0.227 nan 8.250 nan 0.000 0.446 39 D N -0.202 120.051 120.400 -0.245 0.000 2.363 39 D HA -0.068 4.575 4.640 0.005 0.000 0.226 39 D C 0.498 176.440 176.300 -0.597 0.000 1.020 39 D CA 0.781 54.514 54.000 -0.446 0.000 0.892 39 D CB 0.067 40.510 40.800 -0.596 0.000 0.900 39 D HN 0.419 nan 8.370 nan 0.000 0.531 40 Y N -0.312 119.968 120.300 -0.034 0.000 2.481 40 Y HA 0.149 4.702 4.550 0.005 0.000 0.247 40 Y C 0.800 176.694 175.900 -0.010 0.000 1.151 40 Y CA -0.548 57.530 58.100 -0.037 0.000 1.238 40 Y CB 0.507 38.922 38.460 -0.075 0.000 1.179 40 Y HN -0.223 nan 8.280 nan 0.000 0.524 41 V N -4.558 115.403 119.914 0.078 0.000 3.141 41 V HA 0.480 4.603 4.120 0.005 0.000 0.312 41 V C 0.326 176.413 176.094 -0.011 0.000 1.157 41 V CA -0.856 61.482 62.300 0.063 0.000 1.041 41 V CB 2.132 34.027 31.823 0.119 0.000 1.071 41 V HN -0.118 nan 8.190 nan 0.000 0.441 42 D N 0.914 121.274 120.400 -0.067 0.000 2.194 42 D HA 0.078 4.721 4.640 0.005 0.000 0.204 42 D C 0.426 176.701 176.300 -0.042 0.000 0.964 42 D CA 1.621 55.567 54.000 -0.090 0.000 0.846 42 D CB 0.505 41.190 40.800 -0.191 0.000 0.962 42 D HN 0.937 nan 8.370 nan 0.000 0.490 43 E N -0.559 119.638 120.200 -0.005 0.000 2.375 43 E HA 0.506 4.858 4.350 0.005 0.000 0.280 43 E C -1.474 175.179 176.600 0.088 0.000 0.972 43 E CA -0.830 55.598 56.400 0.047 0.000 0.782 43 E CB 2.178 31.922 29.700 0.073 0.000 1.229 43 E HN -0.288 nan 8.360 nan 0.000 0.439 44 V N 1.804 121.766 119.914 0.080 0.000 2.531 44 V HA 0.509 4.632 4.120 0.005 0.000 0.301 44 V C -0.520 175.626 176.094 0.088 0.000 1.034 44 V CA -0.682 61.674 62.300 0.094 0.000 0.865 44 V CB 1.603 33.470 31.823 0.074 0.000 0.995 44 V HN 0.604 nan 8.190 nan 0.000 0.424 45 K N 2.985 123.447 120.400 0.103 0.000 2.435 45 K HA 0.806 5.129 4.320 0.005 0.000 0.251 45 K C -1.655 174.993 176.600 0.081 0.000 0.954 45 K CA -0.888 55.450 56.287 0.085 0.000 0.820 45 K CB 3.026 35.581 32.500 0.092 0.000 1.292 45 K HN 0.370 nan 8.250 nan 0.000 0.436 46 V N 2.766 122.717 119.914 0.061 0.000 2.409 46 V HA 0.104 4.227 4.120 0.005 0.000 0.291 46 V C -0.231 175.888 176.094 0.041 0.000 1.020 46 V CA -0.801 61.532 62.300 0.054 0.000 0.848 46 V CB 1.279 33.128 31.823 0.043 0.000 0.990 46 V HN 0.879 nan 8.190 nan 0.000 0.430 47 D N 4.769 125.195 120.400 0.043 0.000 2.478 47 D HA 0.207 4.849 4.640 0.005 0.000 0.274 47 D C 1.090 177.396 176.300 0.011 0.000 1.234 47 D CA -0.573 53.445 54.000 0.029 0.000 1.069 47 D CB 0.717 41.539 40.800 0.036 0.000 1.113 47 D HN 0.093 nan 8.370 nan 0.000 0.571 48 K N -0.984 119.417 120.400 0.001 0.000 2.059 48 K HA -0.107 4.216 4.320 0.005 0.000 0.212 48 K C 1.765 178.352 176.600 -0.023 0.000 1.050 48 K CA 1.073 57.350 56.287 -0.016 0.000 0.927 48 K CB -0.585 31.902 32.500 -0.021 0.000 0.714 48 K HN 0.337 nan 8.250 nan 0.000 0.447 49 L N -0.800 120.417 121.223 -0.010 0.000 2.554 49 L HA 0.080 4.423 4.340 0.005 0.000 0.226 49 L C 1.339 178.214 176.870 0.009 0.000 1.137 49 L CA 1.313 56.148 54.840 -0.009 0.000 0.863 49 L CB -0.148 41.910 42.059 -0.002 0.000 0.985 49 L HN 0.528 nan 8.230 nan 0.000 0.451 50 G N -1.642 107.170 108.800 0.020 0.000 2.184 50 G HA2 -0.231 3.732 3.960 0.005 0.000 0.206 50 G HA3 -0.231 3.732 3.960 0.005 0.000 0.206 50 G C 0.372 175.310 174.900 0.063 0.000 0.995 50 G CA -0.357 44.769 45.100 0.044 0.000 0.651 50 G HN 0.305 nan 8.290 nan 0.000 0.511 51 N N 0.278 119.015 118.700 0.061 0.000 2.454 51 N HA 0.314 5.057 4.740 0.005 0.000 0.254 51 N C 0.205 175.766 175.510 0.086 0.000 1.228 51 N CA 0.298 53.395 53.050 0.078 0.000 0.900 51 N CB 1.749 40.283 38.487 0.078 0.000 1.089 51 N HN 0.099 nan 8.380 nan 0.000 0.449 52 V N 3.922 123.896 119.914 0.100 0.000 2.364 52 V HA 0.326 4.449 4.120 0.005 0.000 0.272 52 V C 0.500 176.676 176.094 0.137 0.000 1.036 52 V CA -0.477 61.887 62.300 0.106 0.000 0.880 52 V CB 0.452 32.334 31.823 0.099 0.000 0.991 52 V HN 0.438 nan 8.190 nan 0.000 0.460 53 I N 4.768 125.426 120.570 0.147 0.000 2.354 53 I HA 0.599 4.771 4.170 0.005 0.000 0.286 53 I C 0.385 176.634 176.117 0.219 0.000 1.007 53 I CA -0.367 61.053 61.300 0.199 0.000 1.167 53 I CB 1.523 39.639 38.000 0.193 0.000 1.320 53 I HN 0.626 nan 8.210 nan 0.000 0.458 54 A N 6.267 129.241 122.820 0.257 0.000 2.273 54 A HA 0.336 4.659 4.320 0.005 0.000 0.320 54 A C -0.639 177.101 177.584 0.260 0.000 1.358 54 A CA -0.387 51.800 52.037 0.250 0.000 0.910 54 A CB 0.071 19.228 19.000 0.263 0.000 1.159 54 A HN 0.829 nan 8.150 nan 0.000 0.526 55 H N 2.519 121.592 119.070 0.005 0.000 2.552 55 H HA 0.442 5.001 4.556 0.005 0.000 0.311 55 H C -0.676 174.555 175.328 -0.162 0.000 1.071 55 H CA -0.609 55.280 56.048 -0.265 0.000 1.307 55 H CB 0.817 30.365 29.762 -0.357 0.000 1.416 55 H HN 0.457 nan 8.280 nan 0.000 0.464 56 K N 5.485 125.760 120.400 -0.207 0.000 2.404 56 K HA 0.193 4.515 4.320 0.005 0.000 0.257 56 K C -0.818 175.567 176.600 -0.357 0.000 1.026 56 K CA -0.714 55.444 56.287 -0.215 0.000 0.951 56 K CB 0.335 32.858 32.500 0.038 0.000 1.203 56 K HN 0.515 nan 8.250 nan 0.000 0.446 57 K N 1.762 121.828 120.400 -0.556 0.000 2.489 57 K HA 0.358 4.680 4.320 0.005 0.000 0.278 57 K C 0.253 176.777 176.600 -0.127 0.000 1.000 57 K CA 0.342 56.414 56.287 -0.359 0.000 1.012 57 K CB 0.695 33.011 32.500 -0.306 0.000 0.903 57 K HN 0.788 nan 8.250 nan 0.000 0.485 58 G N 1.317 110.093 108.800 -0.040 0.000 2.646 58 G HA2 0.169 4.131 3.960 0.005 0.000 0.291 58 G HA3 0.169 4.131 3.960 0.005 0.000 0.291 58 G C -1.478 173.430 174.900 0.014 0.000 1.445 58 G CA -0.664 44.428 45.100 -0.013 0.000 0.814 58 G HN 0.355 nan 8.290 nan 0.000 0.495 59 E N 0.400 120.601 120.200 0.003 0.000 2.014 59 E HA 0.586 4.939 4.350 0.005 0.000 0.275 59 E C 0.432 177.041 176.600 0.016 0.000 0.997 59 E CA 0.386 56.790 56.400 0.007 0.000 0.804 59 E CB 1.062 30.754 29.700 -0.013 0.000 1.090 59 E HN 1.156 nan 8.360 nan 0.000 0.401 60 G N 3.502 112.330 108.800 0.047 0.000 2.333 60 G HA2 0.128 4.090 3.960 0.005 0.000 0.288 60 G HA3 0.128 4.090 3.960 0.005 0.000 0.288 60 G C -2.940 172.022 174.900 0.103 0.000 1.286 60 G CA -0.982 44.165 45.100 0.078 0.000 0.865 60 G HN 0.221 nan 8.290 nan 0.000 0.506 61 P HA 0.260 nan 4.420 nan 0.000 0.267 61 P C -0.497 176.901 177.300 0.164 0.000 1.200 61 P CA 0.092 63.292 63.100 0.167 0.000 0.772 61 P CB 0.548 32.447 31.700 0.333 0.000 0.855 62 K N 2.400 122.871 120.400 0.118 0.000 2.312 62 K HA 0.337 4.659 4.320 0.005 0.000 0.287 62 K C -1.137 175.561 176.600 0.163 0.000 1.062 62 K CA -0.369 56.003 56.287 0.143 0.000 0.934 62 K CB 0.155 32.699 32.500 0.073 0.000 1.027 62 K HN 0.154 nan 8.250 nan 0.000 0.478 63 V N 6.035 126.077 119.914 0.213 0.000 2.540 63 V HA 0.357 4.480 4.120 0.005 0.000 0.302 63 V C -0.344 175.867 176.094 0.196 0.000 1.035 63 V CA -0.885 61.555 62.300 0.234 0.000 0.873 63 V CB 1.584 33.570 31.823 0.272 0.000 0.992 63 V HN 0.875 nan 8.190 nan 0.000 0.428 64 M N 5.738 125.445 119.600 0.179 0.000 2.205 64 M HA 0.679 5.161 4.480 0.005 0.000 0.344 64 M C -1.861 174.564 176.300 0.208 0.000 1.085 64 M CA -0.464 54.927 55.300 0.152 0.000 1.001 64 M CB 1.160 33.807 32.600 0.078 0.000 1.626 64 M HN 0.557 nan 8.290 nan 0.000 0.442 65 I N 5.057 125.737 120.570 0.184 0.000 2.410 65 I HA 0.560 4.733 4.170 0.005 0.000 0.286 65 I C -0.437 175.829 176.117 0.249 0.000 1.009 65 I CA -0.178 61.273 61.300 0.251 0.000 1.111 65 I CB 1.739 39.883 38.000 0.240 0.000 1.262 65 I HN 0.726 nan 8.210 nan 0.000 0.443 66 A N 4.888 127.845 122.820 0.228 0.000 2.330 66 A HA 0.977 5.300 4.320 0.005 0.000 0.327 66 A C -0.573 177.126 177.584 0.192 0.000 1.155 66 A CA -0.547 51.612 52.037 0.203 0.000 0.803 66 A CB 1.268 20.374 19.000 0.177 0.000 1.208 66 A HN 0.814 nan 8.150 nan 0.000 0.477 67 A N 2.216 125.140 122.820 0.173 0.000 2.375 67 A HA 0.639 4.962 4.320 0.005 0.000 0.295 67 A C -0.502 177.165 177.584 0.140 0.000 1.066 67 A CA -0.660 51.455 52.037 0.128 0.000 0.722 67 A CB 0.234 19.286 19.000 0.086 0.000 1.206 67 A HN 1.490 nan 8.150 nan 0.000 0.435 68 H N 0.868 120.003 119.070 0.109 0.000 2.722 68 H HA 0.477 5.036 4.556 0.005 0.000 0.328 68 H C 0.715 176.097 175.328 0.090 0.000 1.067 68 H CA -0.034 56.072 56.048 0.097 0.000 1.447 68 H CB 0.599 30.419 29.762 0.097 0.000 1.469 68 H HN 0.655 nan 8.280 nan 0.000 0.544 69 M N 0.750 120.456 119.600 0.176 0.000 2.441 69 M HA 0.133 4.616 4.480 0.005 0.000 0.244 69 M C -0.563 175.816 176.300 0.132 0.000 1.122 69 M CA -0.409 54.952 55.300 0.102 0.000 1.041 69 M CB 0.313 32.958 32.600 0.076 0.000 1.438 69 M HN 0.601 nan 8.290 nan 0.000 0.484 70 D N 2.488 123.025 120.400 0.229 0.000 2.304 70 D HA 0.187 4.829 4.640 0.005 0.000 0.247 70 D C -0.697 175.735 176.300 0.219 0.000 1.089 70 D CA -0.251 53.851 54.000 0.169 0.000 0.910 70 D CB 0.961 41.835 40.800 0.124 0.000 1.199 70 D HN 0.621 nan 8.370 nan 0.000 0.426 71 Q N 0.435 120.306 119.800 0.119 0.000 2.399 71 Q HA 0.531 4.874 4.340 0.005 0.000 0.276 71 Q C 0.201 176.234 176.000 0.054 0.000 1.098 71 Q CA -1.171 54.703 55.803 0.119 0.000 0.827 71 Q CB 1.886 30.682 28.738 0.096 0.000 1.386 71 Q HN 0.657 nan 8.270 nan 0.000 0.443 72 I N -1.609 118.976 120.570 0.024 0.000 2.882 72 I HA 0.797 4.970 4.170 0.005 0.000 0.286 72 I C 0.109 176.181 176.117 -0.075 0.000 1.139 72 I CA -0.003 61.263 61.300 -0.056 0.000 1.379 72 I CB 0.800 38.705 38.000 -0.159 0.000 1.410 72 I HN 0.870 nan 8.210 nan 0.000 0.594 73 G N 4.584 113.308 108.800 -0.127 0.000 2.578 73 G HA2 0.574 4.537 3.960 0.005 0.000 0.302 73 G HA3 0.574 4.537 3.960 0.005 0.000 0.302 73 G C -1.458 173.335 174.900 -0.177 0.000 1.243 73 G CA -1.010 43.980 45.100 -0.185 0.000 0.843 73 G HN 0.659 nan 8.290 nan 0.000 0.486 74 L N -0.066 121.054 121.223 -0.172 0.000 2.350 74 L HA 0.805 5.148 4.340 0.005 0.000 0.260 74 L C -0.547 176.232 176.870 -0.152 0.000 1.015 74 L CA -0.811 53.930 54.840 -0.165 0.000 0.821 74 L CB 2.551 44.488 42.059 -0.204 0.000 1.370 74 L HN 0.610 nan 8.230 nan 0.000 0.416 75 M N 1.330 120.843 119.600 -0.146 0.000 2.327 75 M HA 0.471 4.953 4.480 0.005 0.000 0.298 75 M C -1.414 174.830 176.300 -0.094 0.000 1.065 75 M CA -0.697 54.523 55.300 -0.134 0.000 0.916 75 M CB 2.174 34.692 32.600 -0.136 0.000 1.630 75 M HN 0.277 nan 8.290 nan 0.000 0.442 76 V N 4.224 124.094 119.914 -0.073 0.000 2.529 76 V HA 0.093 4.216 4.120 0.005 0.000 0.292 76 V C 1.180 177.268 176.094 -0.010 0.000 1.028 76 V CA 0.819 63.100 62.300 -0.032 0.000 1.074 76 V CB 0.708 32.515 31.823 -0.026 0.000 0.958 76 V HN 1.055 nan 8.190 nan 0.000 0.481 77 T N 0.452 115.021 114.554 0.026 0.000 2.990 77 T HA 0.167 4.520 4.350 0.005 0.000 0.249 77 T C 0.415 175.200 174.700 0.142 0.000 1.039 77 T CA 0.211 62.343 62.100 0.052 0.000 1.036 77 T CB 0.136 69.026 68.868 0.037 0.000 0.994 77 T HN 0.722 nan 8.240 nan 0.000 0.489 78 H N -0.473 118.604 119.070 0.012 0.000 3.094 78 H HA 0.433 4.992 4.556 0.005 0.000 0.335 78 H C -2.065 173.282 175.328 0.033 0.000 1.254 78 H CA -0.814 55.247 56.048 0.021 0.000 1.240 78 H CB 1.661 31.438 29.762 0.025 0.000 1.936 78 H HN 0.167 nan 8.280 nan 0.000 0.536 79 I N 4.155 124.455 120.570 -0.449 0.000 2.382 79 I HA 0.134 4.307 4.170 0.005 0.000 0.285 79 I C 0.289 176.232 176.117 -0.290 0.000 1.007 79 I CA -0.770 60.392 61.300 -0.229 0.000 1.142 79 I CB 1.512 39.410 38.000 -0.170 0.000 1.289 79 I HN 0.359 nan 8.210 nan 0.000 0.453 80 E N 5.569 125.785 120.200 0.027 0.000 2.409 80 E HA -0.006 4.347 4.350 0.005 0.000 0.257 80 E C 0.984 177.616 176.600 0.054 0.000 1.150 80 E CA -0.143 56.339 56.400 0.136 0.000 0.942 80 E CB 0.817 30.649 29.700 0.220 0.000 0.979 80 E HN 0.583 nan 8.360 nan 0.000 0.447 81 K N 0.885 121.330 120.400 0.075 0.000 2.152 81 K HA -0.189 4.134 4.320 0.005 0.000 0.206 81 K C 0.705 177.315 176.600 0.017 0.000 1.048 81 K CA 1.842 58.150 56.287 0.035 0.000 0.933 81 K CB -0.185 32.342 32.500 0.044 0.000 0.721 81 K HN 0.285 nan 8.250 nan 0.000 0.447 82 N N 0.090 118.823 118.700 0.054 0.000 2.276 82 N HA 0.128 4.870 4.740 0.005 0.000 0.212 82 N C 0.211 175.603 175.510 -0.197 0.000 1.127 82 N CA 0.192 53.238 53.050 -0.007 0.000 0.834 82 N CB 1.116 39.675 38.487 0.120 0.000 1.014 82 N HN 0.512 nan 8.380 nan 0.000 0.491 83 G N 0.199 108.914 108.800 -0.141 0.000 2.199 83 G HA2 -0.289 3.673 3.960 0.005 0.000 0.254 83 G HA3 -0.289 3.673 3.960 0.005 0.000 0.254 83 G C 0.034 174.797 174.900 -0.229 0.000 0.982 83 G CA -0.370 44.601 45.100 -0.216 0.000 0.632 83 G HN 0.220 nan 8.290 nan 0.000 0.529 84 F N 0.852 120.791 119.950 -0.019 0.000 2.450 84 F HA 0.630 5.160 4.527 0.006 0.000 0.339 84 F C 1.218 177.046 175.800 0.047 0.000 1.146 84 F CA -0.331 57.678 58.000 0.015 0.000 1.267 84 F CB 0.628 39.568 39.000 -0.101 0.000 1.178 84 F HN -0.014 nan 8.300 nan 0.000 0.585 85 L N 3.529 124.925 121.223 0.289 0.000 2.325 85 L HA 0.586 4.929 4.340 0.005 0.000 0.278 85 L C -0.100 176.899 176.870 0.215 0.000 1.023 85 L CA -1.132 53.816 54.840 0.180 0.000 0.811 85 L CB 1.297 43.411 42.059 0.092 0.000 1.249 85 L HN 0.434 nan 8.230 nan 0.000 0.431 86 R N 1.820 122.430 120.500 0.183 0.000 2.668 86 R HA 0.776 5.119 4.340 0.005 0.000 0.279 86 R C -0.657 175.708 176.300 0.110 0.000 0.976 86 R CA -0.640 55.567 56.100 0.178 0.000 0.978 86 R CB 2.352 32.765 30.300 0.189 0.000 1.133 86 R HN 0.540 nan 8.270 nan 0.000 0.484 87 V N -2.317 117.661 119.914 0.106 0.000 3.130 87 V HA 0.975 5.098 4.120 0.005 0.000 0.310 87 V C -0.798 175.282 176.094 -0.024 0.000 1.158 87 V CA -1.212 61.109 62.300 0.035 0.000 1.029 87 V CB 2.139 33.968 31.823 0.010 0.000 1.057 87 V HN 0.826 nan 8.190 nan 0.000 0.436 88 A N 2.351 125.070 122.820 -0.167 0.000 2.401 88 A HA 1.010 5.333 4.320 0.005 0.000 0.310 88 A C -2.947 174.361 177.584 -0.461 0.000 1.075 88 A CA -1.979 49.824 52.037 -0.390 0.000 0.746 88 A CB 1.854 20.697 19.000 -0.263 0.000 1.277 88 A HN 0.812 nan 8.150 nan 0.000 0.425 89 P HA 0.396 nan 4.420 nan 0.000 0.278 89 P C -0.910 176.244 177.300 -0.244 0.000 1.238 89 P CA 0.030 62.860 63.100 -0.450 0.000 0.794 89 P CB 0.938 32.324 31.700 -0.524 0.000 0.955 90 I N 2.134 122.616 120.570 -0.147 0.000 2.371 90 I HA 0.481 4.654 4.170 0.005 0.000 0.282 90 I C 0.922 176.998 176.117 -0.068 0.000 1.031 90 I CA 0.118 61.362 61.300 -0.093 0.000 1.180 90 I CB 0.506 38.461 38.000 -0.074 0.000 1.336 90 I HN 0.680 nan 8.210 nan 0.000 0.467 91 G N 4.015 112.786 108.800 -0.049 0.000 2.685 91 G HA2 -0.115 3.848 3.960 0.005 0.000 0.387 91 G HA3 -0.115 3.848 3.960 0.005 0.000 0.387 91 G C 0.098 175.011 174.900 0.021 0.000 1.324 91 G CA -0.500 44.587 45.100 -0.022 0.000 0.878 91 G HN 0.896 nan 8.290 nan 0.000 0.527 92 G N -0.401 108.454 108.800 0.093 0.000 2.985 92 G HA2 0.581 4.544 3.960 0.005 0.000 0.282 92 G HA3 0.581 4.544 3.960 0.005 0.000 0.282 92 G C 0.195 175.261 174.900 0.278 0.000 0.791 92 G CA 0.471 45.703 45.100 0.221 0.000 1.934 92 G HN 1.269 nan 8.290 nan 0.000 0.563 93 V N 2.392 122.465 119.914 0.266 0.000 2.465 93 V HA 0.210 4.333 4.120 0.005 0.000 0.279 93 V C -0.174 176.178 176.094 0.429 0.000 1.045 93 V CA -0.892 61.621 62.300 0.355 0.000 0.938 93 V CB 1.809 33.847 31.823 0.358 0.000 0.986 93 V HN 0.549 nan 8.190 nan 0.000 0.467 94 D N 5.888 126.483 120.400 0.326 0.000 2.274 94 D HA 0.323 4.966 4.640 0.005 0.000 0.239 94 D C -1.774 174.548 176.300 0.037 0.000 1.104 94 D CA -2.123 51.987 54.000 0.184 0.000 0.840 94 D CB 2.388 43.288 40.800 0.168 0.000 1.100 94 D HN 0.167 nan 8.370 nan 0.000 0.477 95 P HA -0.153 nan 4.420 nan 0.000 0.217 95 P C 0.854 178.060 177.300 -0.157 0.000 1.148 95 P CA 1.390 64.236 63.100 -0.424 0.000 0.828 95 P CB 0.274 31.584 31.700 -0.649 0.000 0.783 96 K N -1.055 119.301 120.400 -0.073 0.000 2.360 96 K HA -0.077 4.246 4.320 0.005 0.000 0.201 96 K C 1.565 178.181 176.600 0.027 0.000 1.046 96 K CA 1.729 58.000 56.287 -0.027 0.000 0.945 96 K CB -0.721 31.770 32.500 -0.014 0.000 0.750 96 K HN 0.344 nan 8.250 nan 0.000 0.464 97 T N -1.974 112.645 114.554 0.109 0.000 3.144 97 T HA 0.184 4.537 4.350 0.005 0.000 0.249 97 T C 1.383 176.316 174.700 0.388 0.000 1.089 97 T CA -0.020 62.195 62.100 0.191 0.000 0.989 97 T CB -0.007 69.032 68.868 0.286 0.000 0.992 97 T HN 0.054 nan 8.240 nan 0.000 0.540 98 L N -0.002 121.402 121.223 0.302 0.000 2.638 98 L HA 0.421 4.764 4.340 0.005 0.000 0.232 98 L C 0.232 177.262 176.870 0.265 0.000 1.099 98 L CA -0.399 54.702 54.840 0.435 0.000 0.883 98 L CB 0.105 42.312 42.059 0.247 0.000 1.136 98 L HN 0.216 nan 8.230 nan 0.000 0.492 99 I N 1.938 122.565 120.570 0.095 0.000 2.533 99 I HA 0.083 4.256 4.170 0.005 0.000 0.284 99 I C 1.334 177.466 176.117 0.024 0.000 1.109 99 I CA 0.216 61.526 61.300 0.016 0.000 1.412 99 I CB 0.194 38.174 38.000 -0.033 0.000 1.396 99 I HN 0.242 nan 8.210 nan 0.000 0.543 100 A N 5.502 128.331 122.820 0.015 0.000 2.687 100 A HA -0.194 4.128 4.320 0.005 0.000 0.299 100 A C 0.357 177.944 177.584 0.006 0.000 1.497 100 A CA 0.729 52.771 52.037 0.009 0.000 0.751 100 A CB -1.600 17.391 19.000 -0.015 0.000 1.048 100 A HN 0.730 nan 8.150 nan 0.000 0.464 101 Q N -1.317 118.510 119.800 0.045 0.000 2.387 101 Q HA 0.665 5.008 4.340 0.005 0.000 0.273 101 Q C -0.159 175.775 176.000 -0.111 0.000 1.089 101 Q CA -0.765 54.993 55.803 -0.074 0.000 0.824 101 Q CB 1.560 30.228 28.738 -0.117 0.000 1.367 101 Q HN 0.571 nan 8.270 nan 0.000 0.443 102 R N 0.475 120.852 120.500 -0.205 0.000 2.428 102 R HA 0.629 4.972 4.340 0.005 0.000 0.294 102 R C -0.762 175.378 176.300 -0.268 0.000 1.000 102 R CA 0.049 56.098 56.100 -0.085 0.000 0.960 102 R CB 0.783 31.054 30.300 -0.048 0.000 1.076 102 R HN 0.356 nan 8.270 nan 0.000 0.475 103 F N 0.091 120.132 119.950 0.151 0.000 2.603 103 F HA 0.485 5.015 4.527 0.004 0.000 0.317 103 F C 0.042 175.839 175.800 -0.006 0.000 1.066 103 F CA -0.979 57.065 58.000 0.073 0.000 0.941 103 F CB 1.912 40.914 39.000 0.003 0.000 1.291 103 F HN 0.060 nan 8.300 nan 0.000 0.472 104 K N 1.805 122.201 120.400 -0.007 0.000 2.316 104 K HA 0.542 4.865 4.320 0.005 0.000 0.267 104 K C -1.363 174.941 176.600 -0.492 0.000 1.025 104 K CA -0.590 55.393 56.287 -0.506 0.000 0.896 104 K CB 1.840 33.704 32.500 -1.060 0.000 1.124 104 K HN 0.294 nan 8.250 nan 0.000 0.451 105 V N 3.785 123.496 119.914 -0.339 0.000 2.348 105 V HA 0.162 4.285 4.120 0.005 0.000 0.270 105 V C -0.634 175.288 176.094 -0.287 0.000 1.037 105 V CA -0.830 61.340 62.300 -0.217 0.000 0.872 105 V CB -0.066 31.711 31.823 -0.077 0.000 1.002 105 V HN 0.650 nan 8.190 nan 0.000 0.464 106 W N 5.934 127.245 121.300 0.020 0.000 2.437 106 W HA 0.380 5.042 4.660 0.004 0.000 0.312 106 W C 1.323 177.844 176.519 0.004 0.000 1.242 106 W CA -0.669 56.692 57.345 0.028 0.000 1.340 106 W CB 0.422 29.869 29.460 -0.021 0.000 1.327 106 W HN 0.656 nan 8.180 nan 0.000 0.476 107 I N -1.105 119.566 120.570 0.167 0.000 3.603 107 I HA 0.266 4.439 4.170 0.005 0.000 0.297 107 I C 0.147 176.340 176.117 0.126 0.000 1.269 107 I CA 0.571 61.931 61.300 0.100 0.000 1.361 107 I CB 0.191 38.208 38.000 0.029 0.000 1.063 107 I HN 0.172 nan 8.210 nan 0.000 0.448 108 D N 1.140 121.656 120.400 0.193 0.000 2.710 108 D HA 0.191 4.834 4.640 0.005 0.000 0.276 108 D C -1.379 175.051 176.300 0.215 0.000 1.267 108 D CA -0.671 53.431 54.000 0.169 0.000 0.772 108 D CB 1.832 42.702 40.800 0.117 0.000 1.299 108 D HN 0.035 nan 8.370 nan 0.000 0.421 109 K N 0.289 120.783 120.400 0.156 0.000 2.416 109 K HA 0.407 4.730 4.320 0.005 0.000 0.283 109 K C 0.845 177.540 176.600 0.158 0.000 1.037 109 K CA 1.135 57.493 56.287 0.118 0.000 0.995 109 K CB -0.041 32.522 32.500 0.105 0.000 0.938 109 K HN 0.592 nan 8.250 nan 0.000 0.475 110 G N 3.457 112.379 108.800 0.204 0.000 2.155 110 G HA2 -0.292 3.671 3.960 0.005 0.000 0.257 110 G HA3 -0.292 3.671 3.960 0.005 0.000 0.257 110 G C -0.515 174.580 174.900 0.324 0.000 0.983 110 G CA 0.501 45.763 45.100 0.271 0.000 0.676 110 G HN 0.593 nan 8.290 nan 0.000 0.528 111 K N -0.446 120.184 120.400 0.384 0.000 2.507 111 K HA 0.650 4.973 4.320 0.005 0.000 0.251 111 K C -0.618 176.072 176.600 0.150 0.000 0.943 111 K CA -0.838 55.549 56.287 0.168 0.000 0.794 111 K CB 1.837 34.380 32.500 0.072 0.000 1.188 111 K HN 0.431 nan 8.250 nan 0.000 0.428 112 F N 1.569 121.370 119.950 -0.247 0.000 2.643 112 F HA 0.720 5.250 4.527 0.005 0.000 0.314 112 F C -1.109 174.418 175.800 -0.455 0.000 1.096 112 F CA -1.387 56.282 58.000 -0.552 0.000 0.953 112 F CB 1.034 39.264 39.000 -1.283 0.000 1.345 112 F HN 0.403 nan 8.300 nan 0.000 0.468 113 I N -0.466 119.962 120.570 -0.237 0.000 2.892 113 I HA 0.604 4.777 4.170 0.005 0.000 0.306 113 I C -1.685 174.388 176.117 -0.073 0.000 1.078 113 I CA -1.257 59.906 61.300 -0.229 0.000 1.032 113 I CB 2.141 40.069 38.000 -0.121 0.000 1.229 113 I HN 0.678 nan 8.210 nan 0.000 0.435 114 Y N 1.884 122.249 120.300 0.108 0.000 2.301 114 Y HA 0.694 5.246 4.550 0.004 0.000 0.328 114 Y C 0.969 176.923 175.900 0.091 0.000 1.242 114 Y CA 0.266 58.440 58.100 0.123 0.000 1.323 114 Y CB 1.501 40.028 38.460 0.112 0.000 1.266 114 Y HN 0.815 nan 8.280 nan 0.000 0.527 115 G N 0.162 109.162 108.800 0.333 0.000 2.690 115 G HA2 0.592 4.555 3.960 0.005 0.000 0.293 115 G HA3 0.592 4.555 3.960 0.005 0.000 0.293 115 G C -2.181 172.922 174.900 0.340 0.000 1.399 115 G CA -0.753 44.503 45.100 0.259 0.000 0.890 115 G HN 0.451 nan 8.290 nan 0.000 0.485 116 V N 0.280 120.364 119.914 0.282 0.000 2.487 116 V HA 0.739 4.862 4.120 0.005 0.000 0.298 116 V C 0.790 177.033 176.094 0.248 0.000 1.028 116 V CA -0.398 62.071 62.300 0.282 0.000 0.860 116 V CB 1.640 33.572 31.823 0.181 0.000 0.991 116 V HN 1.064 nan 8.190 nan 0.000 0.427 117 G N 2.878 111.892 108.800 0.357 0.000 2.395 117 G HA2 0.719 4.682 3.960 0.005 0.000 0.283 117 G HA3 0.719 4.682 3.960 0.005 0.000 0.283 117 G C -0.329 174.516 174.900 -0.091 0.000 1.178 117 G CA 0.335 45.528 45.100 0.155 0.000 0.837 117 G HN 1.205 nan 8.290 nan 0.000 0.518 118 A N 1.375 123.916 122.820 -0.465 0.000 2.593 118 A HA 0.912 5.235 4.320 0.005 0.000 0.290 118 A C 0.313 177.454 177.584 -0.739 0.000 1.126 118 A CA 0.175 51.849 52.037 -0.605 0.000 0.695 118 A CB 0.736 19.329 19.000 -0.679 0.000 1.290 118 A HN 2.051 nan 8.150 nan 0.000 0.414 134 P HA 0.488 nan 4.420 nan 0.000 0.271 134 P C -0.901 176.288 177.300 -0.184 0.000 1.216 134 P CA 0.199 63.224 63.100 -0.125 0.000 0.776 134 P CB 0.640 32.249 31.700 -0.152 0.000 0.881 135 D N -0.271 120.033 120.400 -0.160 0.000 2.414 135 D HA 0.214 4.857 4.640 0.005 0.000 0.241 135 D C 0.209 176.387 176.300 -0.203 0.000 1.008 135 D CA -0.879 53.014 54.000 -0.178 0.000 1.001 135 D CB 0.076 40.861 40.800 -0.024 0.000 1.277 135 D HN 0.266 nan 8.370 nan 0.000 0.538 136 W N -0.079 121.229 121.300 0.014 0.000 2.342 136 W HA -0.094 4.568 4.660 0.005 0.000 0.297 136 W C 1.416 177.943 176.519 0.014 0.000 1.213 136 W CA 1.507 58.858 57.345 0.009 0.000 1.251 136 W CB -0.443 29.021 29.460 0.005 0.000 1.136 136 W HN 0.594 nan 8.180 nan 0.000 0.526 137 D N -0.733 119.791 120.400 0.206 0.000 2.378 137 D HA -0.137 4.506 4.640 0.005 0.000 0.227 137 D C 1.432 177.790 176.300 0.097 0.000 1.012 137 D CA 0.881 54.960 54.000 0.133 0.000 0.905 137 D CB -0.623 40.230 40.800 0.090 0.000 0.895 137 D HN 0.295 nan 8.370 nan 0.000 0.532 138 Q N -0.467 119.376 119.800 0.072 0.000 2.317 138 Q HA 0.182 4.525 4.340 0.005 0.000 0.220 138 Q C 0.141 176.184 176.000 0.072 0.000 0.873 138 Q CA -0.254 55.586 55.803 0.062 0.000 0.936 138 Q CB 1.169 29.912 28.738 0.008 0.000 1.105 138 Q HN 0.307 nan 8.270 nan 0.000 0.520 139 I N 1.697 122.288 120.570 0.035 0.000 2.472 139 I HA 0.267 4.440 4.170 0.005 0.000 0.290 139 I C -0.209 175.973 176.117 0.108 0.000 1.016 139 I CA -0.243 61.031 61.300 -0.044 0.000 1.348 139 I CB 0.291 38.230 38.000 -0.101 0.000 1.417 139 I HN -0.023 nan 8.210 nan 0.000 0.521 140 F N 5.524 125.473 119.950 -0.002 0.000 2.686 140 F HA 0.672 5.201 4.527 0.004 0.000 0.311 140 F C -1.543 174.281 175.800 0.039 0.000 1.128 140 F CA -1.212 56.803 58.000 0.025 0.000 0.946 140 F CB 1.068 40.069 39.000 0.001 0.000 1.336 140 F HN 0.017 nan 8.300 nan 0.000 0.457 141 I N 2.015 122.773 120.570 0.313 0.000 2.433 141 I HA 0.326 4.499 4.170 0.005 0.000 0.292 141 I C -1.131 175.235 176.117 0.416 0.000 1.001 141 I CA -0.374 61.041 61.300 0.192 0.000 1.119 141 I CB 1.454 39.452 38.000 -0.003 0.000 1.289 141 I HN 0.643 nan 8.210 nan 0.000 0.438 142 D N 6.505 127.139 120.400 0.390 0.000 2.303 142 D HA 0.397 5.040 4.640 0.005 0.000 0.236 142 D C 0.550 176.951 176.300 0.168 0.000 1.068 142 D CA -0.352 53.864 54.000 0.360 0.000 0.830 142 D CB 1.274 42.351 40.800 0.460 0.000 1.109 142 D HN 0.543 nan 8.370 nan 0.000 0.496 143 I N 0.497 121.105 120.570 0.064 0.000 3.974 143 I HA 0.449 4.622 4.170 0.005 0.000 0.334 143 I C 1.081 177.202 176.117 0.006 0.000 1.437 143 I CA -0.432 60.896 61.300 0.047 0.000 1.113 143 I CB 0.434 38.447 38.000 0.022 0.000 1.063 143 I HN 0.486 nan 8.210 nan 0.000 0.400 144 G N 1.632 110.414 108.800 -0.030 0.000 2.159 144 G HA2 -0.218 3.745 3.960 0.005 0.000 0.256 144 G HA3 -0.218 3.745 3.960 0.005 0.000 0.256 144 G C 0.370 175.213 174.900 -0.096 0.000 0.977 144 G CA 0.026 45.097 45.100 -0.048 0.000 0.652 144 G HN 0.916 nan 8.290 nan 0.000 0.531 145 A N -0.375 122.356 122.820 -0.147 0.000 2.322 145 A HA 0.756 5.079 4.320 0.005 0.000 0.269 145 A C 0.919 178.376 177.584 -0.212 0.000 1.094 145 A CA 0.531 52.478 52.037 -0.151 0.000 0.807 145 A CB 0.520 19.437 19.000 -0.138 0.000 1.047 145 A HN 0.382 nan 8.150 nan 0.000 0.487 146 E N -0.171 119.939 120.200 -0.149 0.000 2.460 146 E HA 0.123 4.475 4.350 0.005 0.000 0.200 146 E C 0.035 176.564 176.600 -0.119 0.000 1.011 146 E CA 0.673 56.989 56.400 -0.140 0.000 0.912 146 E CB 0.352 30.003 29.700 -0.082 0.000 0.953 146 E HN 0.731 nan 8.360 nan 0.000 0.494 147 S N -0.856 114.778 115.700 -0.110 0.000 2.615 147 S HA 0.264 4.737 4.470 0.005 0.000 0.269 147 S C 0.289 174.842 174.600 -0.079 0.000 1.161 147 S CA -0.932 57.221 58.200 -0.078 0.000 0.817 147 S CB 2.145 65.314 63.200 -0.051 0.000 1.131 147 S HN -0.014 nan 8.310 nan 0.000 0.467 148 K N 0.431 120.793 120.400 -0.062 0.000 2.057 148 K HA -0.130 4.193 4.320 0.005 0.000 0.207 148 K C 1.324 177.888 176.600 -0.060 0.000 1.049 148 K CA 2.038 58.284 56.287 -0.069 0.000 0.931 148 K CB -0.365 32.092 32.500 -0.072 0.000 0.714 148 K HN 0.622 nan 8.250 nan 0.000 0.440 149 E N 0.808 120.979 120.200 -0.049 0.000 2.077 149 E HA -0.205 4.147 4.350 0.005 0.000 0.193 149 E C 1.784 178.359 176.600 -0.041 0.000 0.989 149 E CA 1.519 57.895 56.400 -0.040 0.000 0.800 149 E CB -0.068 29.613 29.700 -0.032 0.000 0.746 149 E HN 0.473 nan 8.360 nan 0.000 0.452 150 E N 0.106 120.277 120.200 -0.048 0.000 2.106 150 E HA -0.143 4.210 4.350 0.005 0.000 0.192 150 E C 1.941 178.510 176.600 -0.052 0.000 0.984 150 E CA 0.967 57.338 56.400 -0.049 0.000 0.806 150 E CB -0.104 29.562 29.700 -0.057 0.000 0.750 150 E HN 0.238 nan 8.360 nan 0.000 0.458 151 A N 1.101 123.884 122.820 -0.062 0.000 1.933 151 A HA -0.226 4.097 4.320 0.005 0.000 0.218 151 A C 1.912 179.470 177.584 -0.044 0.000 1.175 151 A CA 1.697 53.699 52.037 -0.058 0.000 0.628 151 A CB -0.487 18.473 19.000 -0.066 0.000 0.814 151 A HN 0.353 nan 8.150 nan 0.000 0.444 152 E N -0.216 119.958 120.200 -0.043 0.000 2.107 152 E HA -0.148 4.205 4.350 0.005 0.000 0.191 152 E C 1.200 177.784 176.600 -0.026 0.000 0.982 152 E CA 0.975 57.355 56.400 -0.033 0.000 0.809 152 E CB -0.185 29.495 29.700 -0.033 0.000 0.756 152 E HN 0.528 nan 8.360 nan 0.000 0.459 153 D N 0.456 120.839 120.400 -0.028 0.000 2.219 153 D HA -0.097 4.546 4.640 0.005 0.000 0.205 153 D C 1.648 177.933 176.300 -0.025 0.000 0.970 153 D CA 0.942 54.928 54.000 -0.024 0.000 0.851 153 D CB 0.004 40.788 40.800 -0.025 0.000 0.943 153 D HN 0.227 nan 8.370 nan 0.000 0.488 154 M N -0.870 118.712 119.600 -0.030 0.000 2.619 154 M HA 0.086 4.569 4.480 0.005 0.000 0.251 154 M C 1.230 177.513 176.300 -0.028 0.000 1.106 154 M CA 0.713 55.993 55.300 -0.033 0.000 1.086 154 M CB 0.605 33.182 32.600 -0.037 0.000 1.465 154 M HN 0.109 nan 8.290 nan 0.000 0.506 155 G N 0.020 108.808 108.800 -0.019 0.000 2.184 155 G HA2 -0.170 3.792 3.960 0.005 0.000 0.206 155 G HA3 -0.170 3.792 3.960 0.005 0.000 0.206 155 G C -0.000 174.898 174.900 -0.003 0.000 0.995 155 G CA -0.386 44.709 45.100 -0.008 0.000 0.651 155 G HN 0.263 nan 8.290 nan 0.000 0.511 156 V N 1.075 120.980 119.914 -0.014 0.000 2.607 156 V HA 0.696 4.818 4.120 0.005 0.000 0.289 156 V C 0.488 176.572 176.094 -0.016 0.000 1.053 156 V CA 0.161 62.453 62.300 -0.014 0.000 0.996 156 V CB 1.485 33.294 31.823 -0.022 0.000 0.995 156 V HN 0.433 nan 8.190 nan 0.000 0.476 157 K N 3.184 123.577 120.400 -0.013 0.000 2.499 157 K HA 0.593 4.916 4.320 0.005 0.000 0.277 157 K C -1.251 175.340 176.600 -0.015 0.000 1.025 157 K CA -1.045 55.234 56.287 -0.013 0.000 0.900 157 K CB 2.142 34.643 32.500 0.002 0.000 1.494 157 K HN 0.369 nan 8.250 nan 0.000 0.442 158 I N 1.734 122.297 120.570 -0.012 0.000 2.598 158 I HA 0.050 4.223 4.170 0.005 0.000 0.284 158 I C 1.074 177.190 176.117 -0.003 0.000 1.140 158 I CA 1.286 62.583 61.300 -0.006 0.000 1.420 158 I CB 0.226 38.230 38.000 0.006 0.000 1.387 158 I HN 1.064 nan 8.210 nan 0.000 0.553 159 G N 3.502 112.290 108.800 -0.020 0.000 2.201 159 G HA2 -0.212 3.751 3.960 0.005 0.000 0.212 159 G HA3 -0.212 3.751 3.960 0.005 0.000 0.212 159 G C 0.411 175.252 174.900 -0.098 0.000 0.994 159 G CA -0.305 44.773 45.100 -0.038 0.000 0.644 159 G HN 0.528 nan 8.290 nan 0.000 0.508 160 T N 1.935 116.449 114.554 -0.067 0.000 2.902 160 T HA 0.447 4.800 4.350 0.005 0.000 0.301 160 T C 0.916 175.549 174.700 -0.112 0.000 1.012 160 T CA 0.595 62.655 62.100 -0.066 0.000 1.151 160 T CB 1.458 70.312 68.868 -0.023 0.000 0.946 160 T HN 1.366 nan 8.240 nan 0.000 0.542 161 V N 2.733 122.567 119.914 -0.133 0.000 2.716 161 V HA 0.757 4.880 4.120 0.005 0.000 0.304 161 V C -0.266 175.874 176.094 0.076 0.000 1.053 161 V CA -0.832 61.388 62.300 -0.132 0.000 0.984 161 V CB 0.986 32.625 31.823 -0.307 0.000 1.021 161 V HN 0.783 nan 8.190 nan 0.000 0.467 162 I N 2.948 123.544 120.570 0.044 0.000 2.686 162 I HA 0.663 4.836 4.170 0.005 0.000 0.295 162 I C -0.085 176.096 176.117 0.106 0.000 1.114 162 I CA -0.352 61.001 61.300 0.089 0.000 1.038 162 I CB 2.649 40.589 38.000 -0.101 0.000 1.238 162 I HN 0.994 nan 8.210 nan 0.000 0.420 163 T N -0.349 114.351 114.554 0.244 0.000 2.916 163 T HA 0.480 4.833 4.350 0.005 0.000 0.292 163 T C -0.607 174.253 174.700 0.265 0.000 1.064 163 T CA -0.744 61.477 62.100 0.202 0.000 1.011 163 T CB 1.654 70.708 68.868 0.310 0.000 1.152 163 T HN 0.342 nan 8.240 nan 0.000 0.510 164 W N 1.093 122.507 121.300 0.190 0.000 2.112 164 W HA 0.241 4.903 4.660 0.003 0.000 0.349 164 W C 0.354 176.811 176.519 -0.104 0.000 1.289 164 W CA 0.194 57.475 57.345 -0.108 0.000 1.256 164 W CB 0.313 29.667 29.460 -0.177 0.000 1.148 164 W HN 0.787 nan 8.180 nan 0.000 0.590 165 D N 0.786 121.226 120.400 0.067 0.000 2.494 165 D HA 0.362 5.004 4.640 0.005 0.000 0.217 165 D C 0.022 176.325 176.300 0.004 0.000 1.153 165 D CA 0.074 54.085 54.000 0.018 0.000 0.954 165 D CB -0.242 40.600 40.800 0.070 0.000 1.034 165 D HN 0.347 nan 8.370 nan 0.000 0.518 166 G N 2.467 111.276 108.800 0.014 0.000 2.481 166 G HA2 0.683 4.646 3.960 0.005 0.000 0.315 166 G HA3 0.683 4.646 3.960 0.005 0.000 0.315 166 G C -0.842 174.030 174.900 -0.047 0.000 1.231 166 G CA -1.098 43.977 45.100 -0.041 0.000 0.968 166 G HN 0.503 nan 8.290 nan 0.000 0.482 167 R N 0.329 120.791 120.500 -0.064 0.000 2.771 167 R HA 0.691 5.034 4.340 0.005 0.000 0.274 167 R C -1.372 174.882 176.300 -0.077 0.000 0.987 167 R CA -1.012 55.056 56.100 -0.054 0.000 0.908 167 R CB 1.670 31.966 30.300 -0.007 0.000 1.213 167 R HN 0.465 nan 8.270 nan 0.000 0.468 168 L N 1.566 122.736 121.223 -0.089 0.000 2.367 168 L HA 0.354 4.697 4.340 0.005 0.000 0.275 168 L C -0.780 176.149 176.870 0.098 0.000 1.129 168 L CA 0.834 55.626 54.840 -0.080 0.000 0.839 168 L CB 0.501 42.428 42.059 -0.219 0.000 1.133 168 L HN 0.669 nan 8.230 nan 0.000 0.453 169 E N 4.143 124.464 120.200 0.201 0.000 2.413 169 E HA 0.445 4.798 4.350 0.005 0.000 0.277 169 E C -1.072 175.751 176.600 0.373 0.000 0.958 169 E CA -0.854 55.711 56.400 0.275 0.000 0.779 169 E CB 1.741 31.522 29.700 0.134 0.000 1.278 169 E HN 0.559 nan 8.360 nan 0.000 0.456 170 R N 0.668 121.334 120.500 0.276 0.000 2.457 170 R HA 0.570 4.913 4.340 0.005 0.000 0.284 170 R C -0.217 176.083 176.300 -0.001 0.000 1.024 170 R CA -0.513 55.660 56.100 0.122 0.000 1.025 170 R CB 0.871 31.160 30.300 -0.019 0.000 1.063 170 R HN 0.257 nan 8.270 nan 0.000 0.493 171 L N 2.791 123.954 121.223 -0.100 0.000 2.388 171 L HA 0.355 4.698 4.340 0.005 0.000 0.267 171 L C 0.597 177.384 176.870 -0.139 0.000 0.995 171 L CA -0.316 54.481 54.840 -0.072 0.000 0.864 171 L CB 1.503 43.556 42.059 -0.010 0.000 1.216 171 L HN 1.010 nan 8.230 nan 0.000 0.430 172 G N 2.320 111.046 108.800 -0.123 0.000 2.645 172 G HA2 -0.330 3.633 3.960 0.005 0.000 0.246 172 G HA3 -0.330 3.633 3.960 0.005 0.000 0.246 172 G C 0.532 175.295 174.900 -0.228 0.000 1.322 172 G CA 0.479 45.492 45.100 -0.144 0.000 0.898 172 G HN 0.718 nan 8.290 nan 0.000 0.573 173 K N -1.001 119.238 120.400 -0.268 0.000 2.057 173 K HA -0.061 4.261 4.320 0.005 0.000 0.206 173 K C 1.643 177.873 176.600 -0.617 0.000 1.050 173 K CA 1.864 57.878 56.287 -0.456 0.000 0.935 173 K CB -0.144 32.018 32.500 -0.563 0.000 0.715 173 K HN 0.630 nan 8.250 nan 0.000 0.439 174 H N -1.016 117.934 119.070 -0.200 0.000 3.058 174 H HA 0.259 4.818 4.556 0.005 0.000 0.266 174 H C -0.032 175.069 175.328 -0.379 0.000 1.135 174 H CA -0.185 55.727 56.048 -0.227 0.000 1.174 174 H CB 0.820 30.521 29.762 -0.101 0.000 1.581 174 H HN 0.018 nan 8.280 nan 0.000 0.553 175 R N -0.072 120.208 120.500 -0.366 0.000 2.856 175 R HA 0.589 4.932 4.340 0.005 0.000 0.258 175 R C -1.060 174.852 176.300 -0.648 0.000 1.066 175 R CA -0.550 55.336 56.100 -0.356 0.000 1.045 175 R CB 1.605 31.852 30.300 -0.089 0.000 1.178 175 R HN -0.157 nan 8.270 nan 0.000 0.499 176 F N -0.701 119.329 119.950 0.132 0.000 2.626 176 F HA 0.537 5.067 4.527 0.004 0.000 0.311 176 F C -0.736 175.274 175.800 0.350 0.000 1.088 176 F CA -1.062 57.085 58.000 0.245 0.000 0.949 176 F CB 1.800 41.004 39.000 0.340 0.000 1.322 176 F HN 0.097 nan 8.300 nan 0.000 0.461 177 V N 1.306 121.501 119.914 0.469 0.000 2.656 177 V HA 0.889 5.012 4.120 0.005 0.000 0.307 177 V C -0.959 175.133 176.094 -0.004 0.000 1.051 177 V CA -0.052 62.410 62.300 0.270 0.000 0.893 177 V CB 1.755 33.655 31.823 0.129 0.000 0.999 177 V HN 0.899 nan 8.190 nan 0.000 0.426 178 S N 4.972 120.470 115.700 -0.336 0.000 2.595 178 S HA 0.486 4.959 4.470 0.005 0.000 0.270 178 S C -1.252 173.024 174.600 -0.540 0.000 1.145 178 S CA -0.485 57.342 58.200 -0.622 0.000 0.825 178 S CB 1.374 63.843 63.200 -1.218 0.000 1.107 178 S HN 1.125 nan 8.310 nan 0.000 0.461 179 I N 2.794 123.142 120.570 -0.370 0.000 2.662 179 I HA 0.539 4.712 4.170 0.005 0.000 0.291 179 I C 1.022 177.022 176.117 -0.194 0.000 1.046 179 I CA 0.880 62.066 61.300 -0.191 0.000 1.361 179 I CB 1.205 39.186 38.000 -0.032 0.000 1.429 179 I HN 1.434 nan 8.210 nan 0.000 0.558 180 A N 4.863 127.675 122.820 -0.013 0.000 2.799 180 A HA -0.264 4.059 4.320 0.005 0.000 0.287 180 A C 0.938 178.569 177.584 0.079 0.000 1.484 180 A CA 1.476 53.546 52.037 0.055 0.000 0.813 180 A CB -2.543 16.490 19.000 0.055 0.000 1.009 180 A HN 0.858 nan 8.150 nan 0.000 0.545 181 F N 0.130 120.107 119.950 0.044 0.000 2.234 181 F HA -0.100 4.430 4.527 0.004 0.000 0.299 181 F C 1.567 177.383 175.800 0.025 0.000 1.087 181 F CA 0.618 58.625 58.000 0.011 0.000 1.340 181 F CB 0.128 39.136 39.000 0.014 0.000 1.031 181 F HN 0.492 nan 8.300 nan 0.000 0.500 182 D N 1.576 122.140 120.400 0.274 0.000 2.449 182 D HA -0.120 4.523 4.640 0.005 0.000 0.278 182 D C 0.068 176.420 176.300 0.087 0.000 1.417 182 D CA 0.838 54.975 54.000 0.230 0.000 1.192 182 D CB -0.408 40.607 40.800 0.359 0.000 1.129 182 D HN 0.279 nan 8.370 nan 0.000 0.539 183 D N 1.117 121.513 120.400 -0.007 0.000 2.792 183 D HA -0.200 4.442 4.640 0.005 0.000 0.192 183 D C 1.230 177.473 176.300 -0.093 0.000 1.007 183 D CA 0.670 54.559 54.000 -0.186 0.000 1.020 183 D CB -0.322 40.007 40.800 -0.784 0.000 1.089 183 D HN 0.401 nan 8.370 nan 0.000 0.438 184 R N 0.003 120.517 120.500 0.023 0.000 2.189 184 R HA 0.126 4.469 4.340 0.005 0.000 0.218 184 R C 2.190 178.556 176.300 0.111 0.000 1.074 184 R CA 0.443 56.577 56.100 0.057 0.000 0.991 184 R CB -0.381 29.959 30.300 0.067 0.000 0.883 184 R HN 0.410 nan 8.270 nan 0.000 0.457 185 I N 0.761 121.411 120.570 0.134 0.000 2.546 185 I HA -0.101 4.072 4.170 0.005 0.000 0.255 185 I C 1.873 178.048 176.117 0.098 0.000 1.163 185 I CA 0.884 62.232 61.300 0.080 0.000 1.457 185 I CB -0.113 37.840 38.000 -0.080 0.000 1.092 185 I HN 0.057 nan 8.210 nan 0.000 0.434 186 A N -0.808 122.044 122.820 0.052 0.000 1.975 186 A HA -0.015 4.308 4.320 0.005 0.000 0.215 186 A C 2.293 179.904 177.584 0.045 0.000 1.170 186 A CA 1.318 53.382 52.037 0.044 0.000 0.656 186 A CB -0.845 18.165 19.000 0.017 0.000 0.821 186 A HN 0.244 nan 8.150 nan 0.000 0.449 187 V N -1.077 118.862 119.914 0.042 0.000 2.358 187 V HA -0.280 3.843 4.120 0.005 0.000 0.246 187 V C 2.351 178.459 176.094 0.024 0.000 1.047 187 V CA 2.075 64.394 62.300 0.033 0.000 1.035 187 V CB -1.057 30.787 31.823 0.035 0.000 0.658 187 V HN 0.746 nan 8.190 nan 0.000 0.452 188 Y N 1.529 121.800 120.300 -0.048 0.000 2.165 188 Y HA -0.278 4.275 4.550 0.005 0.000 0.286 188 Y C 2.619 178.467 175.900 -0.086 0.000 1.155 188 Y CA 2.349 60.407 58.100 -0.070 0.000 1.164 188 Y CB -0.676 37.740 38.460 -0.073 0.000 0.978 188 Y HN 0.216 nan 8.280 nan 0.000 0.513 189 T N 2.136 116.663 114.554 -0.046 0.000 2.684 189 T HA -0.221 4.132 4.350 0.005 0.000 0.267 189 T C 1.925 176.499 174.700 -0.210 0.000 1.036 189 T CA 2.379 64.400 62.100 -0.132 0.000 1.148 189 T CB -0.704 68.171 68.868 0.012 0.000 0.863 189 T HN 0.650 nan 8.240 nan 0.000 0.436 190 I N -0.585 119.899 120.570 -0.144 0.000 2.493 190 I HA -0.017 4.156 4.170 0.005 0.000 0.254 190 I C 2.127 177.988 176.117 -0.428 0.000 1.160 190 I CA 1.290 62.472 61.300 -0.196 0.000 1.445 190 I CB -0.663 37.315 38.000 -0.037 0.000 1.086 190 I HN 0.153 nan 8.210 nan 0.000 0.433 191 L N 0.821 121.822 121.223 -0.370 0.000 2.056 191 L HA -0.105 4.237 4.340 0.005 0.000 0.207 191 L C 2.839 179.410 176.870 -0.498 0.000 1.078 191 L CA 1.180 55.779 54.840 -0.402 0.000 0.749 191 L CB -0.623 41.257 42.059 -0.297 0.000 0.901 191 L HN 0.261 nan 8.230 nan 0.000 0.433 192 E N -0.172 119.703 120.200 -0.542 0.000 2.106 192 E HA -0.137 4.216 4.350 0.005 0.000 0.192 192 E C 2.364 178.735 176.600 -0.381 0.000 0.984 192 E CA 0.961 57.063 56.400 -0.496 0.000 0.806 192 E CB -0.239 29.133 29.700 -0.547 0.000 0.750 192 E HN 0.286 nan 8.360 nan 0.000 0.458 193 V N 1.623 121.335 119.914 -0.336 0.000 2.358 193 V HA -0.222 3.900 4.120 0.005 0.000 0.246 193 V C 2.432 178.367 176.094 -0.265 0.000 1.047 193 V CA 1.714 63.883 62.300 -0.219 0.000 1.035 193 V CB -0.810 30.966 31.823 -0.079 0.000 0.658 193 V HN 0.231 nan 8.190 nan 0.000 0.452 194 A N -0.361 122.123 122.820 -0.561 0.000 1.972 194 A HA -0.219 4.104 4.320 0.005 0.000 0.219 194 A C 2.278 179.640 177.584 -0.371 0.000 1.169 194 A CA 1.776 53.477 52.037 -0.559 0.000 0.635 194 A CB -0.369 18.140 19.000 -0.818 0.000 0.810 194 A HN 0.556 nan 8.150 nan 0.000 0.446 195 K N -0.913 119.146 120.400 -0.569 0.000 2.228 195 K HA -0.060 4.263 4.320 0.005 0.000 0.202 195 K C 2.136 178.541 176.600 -0.324 0.000 1.051 195 K CA 1.240 57.094 56.287 -0.722 0.000 0.960 195 K CB -0.064 31.938 32.500 -0.830 0.000 0.743 195 K HN 0.580 nan 8.250 nan 0.000 0.458 196 Q N 0.266 119.928 119.800 -0.230 0.000 2.250 196 Q HA 0.035 4.378 4.340 0.005 0.000 0.200 196 Q C 0.004 175.966 176.000 -0.065 0.000 0.941 196 Q CA -0.096 55.630 55.803 -0.128 0.000 0.872 196 Q CB 0.281 28.945 28.738 -0.123 0.000 0.965 196 Q HN 0.075 nan 8.270 nan 0.000 0.480 197 L N 2.275 123.477 121.223 -0.035 0.000 2.534 197 L HA -0.022 4.321 4.340 0.005 0.000 0.271 197 L C -0.761 176.126 176.870 0.028 0.000 1.178 197 L CA 1.304 56.159 54.840 0.025 0.000 0.907 197 L CB 0.154 42.283 42.059 0.116 0.000 1.164 197 L HN -0.114 nan 8.230 nan 0.000 0.482 198 K N 4.595 125.006 120.400 0.018 0.000 2.507 198 K HA 0.271 4.594 4.320 0.005 0.000 0.252 198 K C -0.786 175.822 176.600 0.013 0.000 0.943 198 K CA -0.807 55.491 56.287 0.017 0.000 0.808 198 K CB 1.403 33.908 32.500 0.008 0.000 1.142 198 K HN 0.545 nan 8.250 nan 0.000 0.426 199 D N 1.228 121.634 120.400 0.011 0.000 2.686 199 D HA -0.207 4.435 4.640 0.005 0.000 0.235 199 D C -0.367 175.934 176.300 0.001 0.000 1.160 199 D CA 0.978 54.978 54.000 0.001 0.000 0.645 199 D CB -0.838 39.959 40.800 -0.005 0.000 1.039 199 D HN 0.675 nan 8.370 nan 0.000 0.423 200 A N 0.582 123.410 122.820 0.013 0.000 2.388 200 A HA 0.189 4.512 4.320 0.005 0.000 0.257 200 A C 0.946 178.538 177.584 0.014 0.000 1.095 200 A CA -0.167 51.886 52.037 0.026 0.000 0.791 200 A CB 0.612 19.637 19.000 0.041 0.000 1.029 200 A HN 0.148 nan 8.150 nan 0.000 0.489 201 K N 1.326 121.733 120.400 0.012 0.000 2.278 201 K HA 0.413 4.736 4.320 0.005 0.000 0.237 201 K C -0.267 176.369 176.600 0.061 0.000 1.229 201 K CA 0.437 56.707 56.287 -0.027 0.000 1.155 201 K CB -0.225 32.133 32.500 -0.236 0.000 1.590 201 K HN 0.760 nan 8.250 nan 0.000 0.290 202 A N 1.315 124.168 122.820 0.055 0.000 2.594 202 A HA 0.180 4.503 4.320 0.005 0.000 0.296 202 A C -1.822 175.797 177.584 0.058 0.000 1.056 202 A CA -0.941 51.145 52.037 0.081 0.000 0.693 202 A CB 1.275 20.335 19.000 0.099 0.000 1.278 202 A HN 0.349 nan 8.150 nan 0.000 0.408 203 D N 1.504 121.959 120.400 0.092 0.000 2.456 203 D HA 0.473 5.116 4.640 0.005 0.000 0.219 203 D C -0.507 175.848 176.300 0.091 0.000 1.126 203 D CA 0.270 54.337 54.000 0.110 0.000 0.890 203 D CB 0.782 41.691 40.800 0.182 0.000 1.025 203 D HN 0.307 nan 8.370 nan 0.000 0.511 204 V N 4.579 124.469 119.914 -0.041 0.000 2.465 204 V HA 0.266 4.389 4.120 0.005 0.000 0.279 204 V C -0.437 175.472 176.094 -0.308 0.000 1.045 204 V CA -0.504 61.687 62.300 -0.182 0.000 0.938 204 V CB 0.795 32.386 31.823 -0.387 0.000 0.986 204 V HN 0.374 nan 8.190 nan 0.000 0.467 205 Y N 4.036 124.220 120.300 -0.192 0.000 2.447 205 Y HA 0.539 5.092 4.550 0.005 0.000 0.325 205 Y C -0.329 175.492 175.900 -0.131 0.000 0.976 205 Y CA -0.571 57.473 58.100 -0.093 0.000 1.280 205 Y CB 1.211 39.634 38.460 -0.061 0.000 1.104 205 Y HN 0.514 nan 8.280 nan 0.000 0.486 206 F N 2.930 122.996 119.950 0.192 0.000 2.420 206 F HA 0.503 5.033 4.527 0.005 0.000 0.352 206 F C -0.063 175.829 175.800 0.154 0.000 1.108 206 F CA -0.890 57.197 58.000 0.146 0.000 1.162 206 F CB 0.833 39.888 39.000 0.092 0.000 1.118 206 F HN 0.029 nan 8.300 nan 0.000 0.510 207 V N 3.090 123.191 119.914 0.313 0.000 2.483 207 V HA 0.637 4.760 4.120 0.005 0.000 0.297 207 V C -0.240 175.968 176.094 0.191 0.000 1.027 207 V CA -1.176 61.260 62.300 0.226 0.000 0.855 207 V CB 1.541 33.472 31.823 0.181 0.000 0.995 207 V HN 0.854 nan 8.190 nan 0.000 0.424 208 A N 3.556 126.472 122.820 0.160 0.000 2.366 208 A HA 0.638 4.960 4.320 0.005 0.000 0.322 208 A C 0.660 178.323 177.584 0.132 0.000 1.397 208 A CA -0.276 51.841 52.037 0.133 0.000 0.984 208 A CB -0.082 18.981 19.000 0.104 0.000 1.149 208 A HN 0.949 nan 8.150 nan 0.000 0.540 209 T N 0.059 114.704 114.554 0.150 0.000 2.904 209 T HA 0.532 4.885 4.350 0.005 0.000 0.290 209 T C 0.428 175.212 174.700 0.139 0.000 1.018 209 T CA -0.052 62.133 62.100 0.140 0.000 1.075 209 T CB 1.017 69.974 68.868 0.149 0.000 0.986 209 T HN 1.276 nan 8.240 nan 0.000 0.523 210 V N 0.122 120.097 119.914 0.102 0.000 2.966 210 V HA 0.496 4.619 4.120 0.005 0.000 0.317 210 V C 0.351 176.480 176.094 0.059 0.000 1.070 210 V CA -1.333 61.017 62.300 0.084 0.000 1.008 210 V CB 0.727 32.588 31.823 0.064 0.000 1.070 210 V HN 1.035 nan 8.190 nan 0.000 0.457 211 Q N -0.369 119.457 119.800 0.044 0.000 2.434 211 Q HA -0.248 4.095 4.340 0.005 0.000 0.299 211 Q C 1.170 177.152 176.000 -0.030 0.000 1.286 211 Q CA 1.073 56.883 55.803 0.012 0.000 0.872 211 Q CB -0.877 27.869 28.738 0.013 0.000 1.193 211 Q HN 0.942 nan 8.270 nan 0.000 0.466 212 E N 1.121 121.263 120.200 -0.097 0.000 2.107 212 E HA -0.169 4.184 4.350 0.005 0.000 0.191 212 E C 1.117 177.593 176.600 -0.206 0.000 0.982 212 E CA 0.955 57.231 56.400 -0.208 0.000 0.809 212 E CB 0.300 29.686 29.700 -0.523 0.000 0.756 212 E HN 0.445 nan 8.360 nan 0.000 0.459 213 E N 0.399 120.479 120.200 -0.200 0.000 2.333 213 E HA -0.097 4.256 4.350 0.005 0.000 0.198 213 E C 1.844 178.433 176.600 -0.018 0.000 1.007 213 E CA 1.025 57.379 56.400 -0.077 0.000 0.845 213 E CB 0.192 29.869 29.700 -0.037 0.000 0.766 213 E HN 0.304 nan 8.360 nan 0.000 0.507 214 V N -4.269 115.631 119.914 -0.023 0.000 3.427 214 V HA 0.585 4.708 4.120 0.005 0.000 0.305 214 V C 1.023 177.115 176.094 -0.004 0.000 1.412 214 V CA 0.322 62.618 62.300 -0.007 0.000 1.086 214 V CB 0.570 32.390 31.823 -0.005 0.000 0.964 214 V HN 0.123 nan 8.190 nan 0.000 0.439 215 G N 0.583 109.378 108.800 -0.008 0.000 2.665 215 G HA2 -0.044 3.919 3.960 0.005 0.000 0.220 215 G HA3 -0.044 3.919 3.960 0.005 0.000 0.220 215 G C 0.115 175.016 174.900 0.001 0.000 1.002 215 G CA -0.243 44.857 45.100 0.000 0.000 0.893 215 G HN 0.810 nan 8.290 nan 0.000 0.586 216 L N -1.155 120.062 121.223 -0.009 0.000 3.843 216 L HA -0.308 4.035 4.340 0.005 0.000 0.411 216 L C 2.242 179.121 176.870 0.015 0.000 1.205 216 L CA 1.181 56.025 54.840 0.006 0.000 0.945 216 L CB -1.553 40.524 42.059 0.030 0.000 1.929 216 L HN 0.458 nan 8.230 nan 0.000 0.934 217 R N 0.691 121.194 120.500 0.005 0.000 2.066 217 R HA -0.075 4.268 4.340 0.005 0.000 0.232 217 R C 2.291 178.600 176.300 0.016 0.000 1.131 217 R CA 1.618 57.721 56.100 0.006 0.000 0.955 217 R CB -0.314 29.985 30.300 -0.001 0.000 0.851 217 R HN 0.579 nan 8.270 nan 0.000 0.432 218 G N 0.760 109.577 108.800 0.029 0.000 2.408 218 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 218 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 218 G C 1.556 176.490 174.900 0.057 0.000 1.150 218 G CA 0.699 45.826 45.100 0.044 0.000 0.776 218 G HN 0.398 nan 8.290 nan 0.000 0.542 219 A N 0.694 123.553 122.820 0.064 0.000 1.933 219 A HA -0.006 4.317 4.320 0.005 0.000 0.218 219 A C 2.291 179.913 177.584 0.063 0.000 1.175 219 A CA 1.812 53.895 52.037 0.075 0.000 0.628 219 A CB -0.419 18.633 19.000 0.087 0.000 0.814 219 A HN 0.387 nan 8.150 nan 0.000 0.444 220 R N -0.152 120.377 120.500 0.049 0.000 2.073 220 R HA -0.142 4.201 4.340 0.005 0.000 0.234 220 R C 2.342 178.680 176.300 0.063 0.000 1.134 220 R CA 2.358 58.485 56.100 0.046 0.000 0.952 220 R CB -0.629 29.682 30.300 0.018 0.000 0.850 220 R HN 0.619 nan 8.270 nan 0.000 0.433 221 T N -1.533 113.044 114.554 0.040 0.000 2.857 221 T HA -0.081 4.272 4.350 0.005 0.000 0.266 221 T C 2.082 176.833 174.700 0.085 0.000 1.048 221 T CA 1.239 63.364 62.100 0.041 0.000 1.139 221 T CB -0.316 68.550 68.868 -0.004 0.000 0.874 221 T HN 0.403 nan 8.240 nan 0.000 0.455 222 S N 2.358 118.098 115.700 0.066 0.000 2.387 222 S HA 0.195 4.667 4.470 0.005 0.000 0.226 222 S C 2.481 177.100 174.600 0.032 0.000 1.026 222 S CA 0.649 58.880 58.200 0.053 0.000 0.972 222 S CB -0.908 62.327 63.200 0.059 0.000 0.814 222 S HN 0.706 nan 8.310 nan 0.000 0.477 223 A N 1.043 123.891 122.820 0.046 0.000 1.930 223 A HA 0.110 4.432 4.320 0.005 0.000 0.217 223 A C 1.925 179.507 177.584 -0.003 0.000 1.175 223 A CA 1.207 53.248 52.037 0.007 0.000 0.627 223 A CB -1.018 17.998 19.000 0.027 0.000 0.815 223 A HN 0.556 nan 8.150 nan 0.000 0.443 224 F N 0.997 120.907 119.950 -0.067 0.000 2.102 224 F HA -0.030 4.500 4.527 0.005 0.000 0.298 224 F C 2.322 178.070 175.800 -0.088 0.000 1.105 224 F CA 1.675 59.632 58.000 -0.071 0.000 1.239 224 F CB -0.499 38.468 39.000 -0.055 0.000 0.991 224 F HN 0.223 nan 8.300 nan 0.000 0.474 225 G N 0.313 109.191 108.800 0.131 0.000 2.408 225 G HA2 -0.185 3.778 3.960 0.005 0.000 0.217 225 G HA3 -0.185 3.778 3.960 0.005 0.000 0.217 225 G C 1.712 176.515 174.900 -0.161 0.000 1.150 225 G CA 1.098 46.208 45.100 0.016 0.000 0.776 225 G HN 0.461 nan 8.290 nan 0.000 0.542 226 I N -0.207 120.228 120.570 -0.225 0.000 2.406 226 I HA 0.018 4.191 4.170 0.005 0.000 0.249 226 I C 1.196 177.091 176.117 -0.370 0.000 1.122 226 I CA 0.607 61.654 61.300 -0.421 0.000 1.431 226 I CB -0.049 37.654 38.000 -0.494 0.000 1.087 226 I HN 0.236 nan 8.210 nan 0.000 0.424 227 E N 1.373 121.397 120.200 -0.292 0.000 2.240 227 E HA -0.175 4.178 4.350 0.005 0.000 0.194 227 E C -2.126 174.336 176.600 -0.230 0.000 1.385 227 E CA -0.500 55.735 56.400 -0.274 0.000 0.686 227 E CB -0.563 28.962 29.700 -0.292 0.000 1.125 227 E HN 0.262 nan 8.360 nan 0.000 0.359 228 P HA 0.065 nan 4.420 nan 0.000 0.274 228 P C -0.019 177.178 177.300 -0.172 0.000 1.237 228 P CA -0.139 62.872 63.100 -0.148 0.000 0.793 228 P CB 0.764 32.410 31.700 -0.089 0.000 0.977 229 D N -0.498 119.789 120.400 -0.188 0.000 2.240 229 D HA 0.018 4.661 4.640 0.005 0.000 0.206 229 D C 0.000 175.912 176.300 -0.648 0.000 0.963 229 D CA 1.633 55.391 54.000 -0.405 0.000 0.863 229 D CB 0.030 40.580 40.800 -0.417 0.000 0.973 229 D HN 0.395 nan 8.370 nan 0.000 0.501 230 Y N -0.605 119.642 120.300 -0.087 0.000 2.492 230 Y HA 0.544 5.097 4.550 0.005 0.000 0.346 230 Y C 0.540 176.336 175.900 -0.173 0.000 0.997 230 Y CA -1.174 56.829 58.100 -0.162 0.000 1.025 230 Y CB 2.486 40.879 38.460 -0.111 0.000 1.263 230 Y HN -0.255 nan 8.280 nan 0.000 0.454 231 G N 1.842 110.537 108.800 -0.174 0.000 2.495 231 G HA2 0.714 4.676 3.960 0.005 0.000 0.318 231 G HA3 0.714 4.676 3.960 0.005 0.000 0.318 231 G C -2.016 172.628 174.900 -0.426 0.000 1.257 231 G CA -0.579 44.430 45.100 -0.151 0.000 0.962 231 G HN 0.302 nan 8.290 nan 0.000 0.483 232 F N 0.454 120.478 119.950 0.122 0.000 2.569 232 F HA 0.710 5.240 4.527 0.005 0.000 0.312 232 F C 0.347 176.217 175.800 0.117 0.000 1.109 232 F CA -0.732 57.340 58.000 0.119 0.000 0.919 232 F CB 2.713 41.784 39.000 0.119 0.000 1.211 232 F HN 0.709 nan 8.300 nan 0.000 0.446 233 A N 3.776 126.773 122.820 0.294 0.000 2.355 233 A HA 0.934 5.257 4.320 0.005 0.000 0.324 233 A C -1.119 176.589 177.584 0.208 0.000 1.117 233 A CA -0.659 51.511 52.037 0.222 0.000 0.785 233 A CB 1.087 20.193 19.000 0.176 0.000 1.254 233 A HN 0.705 nan 8.150 nan 0.000 0.453 234 I N 1.766 122.440 120.570 0.173 0.000 2.447 234 I HA 0.425 4.598 4.170 0.005 0.000 0.287 234 I C -1.017 175.169 176.117 0.115 0.000 1.023 234 I CA -0.312 61.067 61.300 0.131 0.000 1.083 234 I CB 1.950 40.015 38.000 0.109 0.000 1.245 234 I HN 0.693 nan 8.210 nan 0.000 0.434 235 D N 3.838 124.301 120.400 0.104 0.000 2.759 235 D HA 0.471 5.114 4.640 0.005 0.000 0.321 235 D C -1.154 175.193 176.300 0.079 0.000 1.267 235 D CA -0.165 53.896 54.000 0.102 0.000 0.933 235 D CB 2.682 43.583 40.800 0.168 0.000 1.431 235 D HN 0.220 nan 8.370 nan 0.000 0.504 236 V N -1.397 118.569 119.914 0.086 0.000 2.863 236 V HA 0.848 4.971 4.120 0.005 0.000 0.307 236 V C 0.184 176.312 176.094 0.057 0.000 1.061 236 V CA -0.223 62.113 62.300 0.061 0.000 1.024 236 V CB 1.338 33.206 31.823 0.074 0.000 1.049 236 V HN 0.555 nan 8.190 nan 0.000 0.471 237 T N 1.834 116.404 114.554 0.028 0.000 2.887 237 T HA 0.576 4.928 4.350 0.005 0.000 0.292 237 T C -0.590 174.100 174.700 -0.016 0.000 1.087 237 T CA -0.762 61.347 62.100 0.015 0.000 1.009 237 T CB 1.377 70.257 68.868 0.021 0.000 1.203 237 T HN 0.663 nan 8.240 nan 0.000 0.518 238 I N 2.890 123.442 120.570 -0.030 0.000 2.668 238 I HA 0.320 4.493 4.170 0.005 0.000 0.285 238 I C 0.752 176.816 176.117 -0.089 0.000 1.168 238 I CA -0.044 61.220 61.300 -0.061 0.000 1.424 238 I CB 0.115 38.080 38.000 -0.059 0.000 1.377 238 I HN 0.717 nan 8.210 nan 0.000 0.560 239 A N 6.245 128.988 122.820 -0.128 0.000 2.399 239 A HA 0.686 5.009 4.320 0.005 0.000 0.327 239 A C 0.479 177.938 177.584 -0.209 0.000 1.367 239 A CA -0.467 51.467 52.037 -0.172 0.000 0.842 239 A CB 0.648 19.546 19.000 -0.170 0.000 1.142 239 A HN 0.800 nan 8.150 nan 0.000 0.495 240 A N 2.765 125.464 122.820 -0.201 0.000 2.708 240 A HA 0.380 4.702 4.320 0.005 0.000 0.293 240 A C 0.198 177.672 177.584 -0.184 0.000 1.303 240 A CA -0.040 51.896 52.037 -0.168 0.000 0.949 240 A CB -0.299 18.626 19.000 -0.125 0.000 1.121 240 A HN 0.701 nan 8.150 nan 0.000 0.542 241 D N 1.381 121.636 120.400 -0.242 0.000 2.934 241 D HA 0.204 4.847 4.640 0.005 0.000 0.237 241 D C 0.274 176.518 176.300 -0.092 0.000 1.158 241 D CA -0.071 53.795 54.000 -0.224 0.000 0.971 241 D CB -0.620 39.988 40.800 -0.319 0.000 1.123 241 D HN 0.639 nan 8.370 nan 0.000 0.467 242 I N -4.633 115.903 120.570 -0.057 0.000 3.067 242 I HA 0.649 4.821 4.170 0.005 0.000 0.312 242 I C -2.706 173.420 176.117 0.014 0.000 1.073 242 I CA -3.149 58.155 61.300 0.007 0.000 1.016 242 I CB 1.387 39.422 38.000 0.059 0.000 1.227 242 I HN -0.343 nan 8.210 nan 0.000 0.456 243 P HA 0.148 nan 4.420 nan 0.000 0.264 243 P C 0.675 177.984 177.300 0.015 0.000 1.183 243 P CA 1.251 64.364 63.100 0.022 0.000 0.763 243 P CB 0.512 32.226 31.700 0.024 0.000 0.807 244 G N 1.540 110.347 108.800 0.011 0.000 2.205 244 G HA2 -0.227 3.736 3.960 0.005 0.000 0.261 244 G HA3 -0.227 3.736 3.960 0.005 0.000 0.261 244 G C 0.266 175.165 174.900 -0.001 0.000 0.980 244 G CA 0.249 45.354 45.100 0.008 0.000 0.632 244 G HN 0.625 nan 8.290 nan 0.000 0.533 245 T N 3.069 117.617 114.554 -0.010 0.000 2.771 245 T HA 0.527 4.880 4.350 0.005 0.000 0.291 245 T C -2.052 172.628 174.700 -0.034 0.000 0.954 245 T CA -0.740 61.339 62.100 -0.035 0.000 1.045 245 T CB 1.907 70.741 68.868 -0.057 0.000 0.917 245 T HN 0.091 nan 8.240 nan 0.000 0.484 246 P HA 0.128 nan 4.420 nan 0.000 0.266 246 P C 0.868 178.153 177.300 -0.025 0.000 1.195 246 P CA -0.155 62.940 63.100 -0.008 0.000 0.768 246 P CB 0.662 32.351 31.700 -0.019 0.000 0.838 247 E N 1.445 121.691 120.200 0.077 0.000 2.097 247 E HA -0.283 4.070 4.350 0.005 0.000 0.196 247 E C 1.589 178.247 176.600 0.097 0.000 1.000 247 E CA 1.302 57.760 56.400 0.095 0.000 0.804 247 E CB -0.329 29.444 29.700 0.121 0.000 0.740 247 E HN 0.678 nan 8.360 nan 0.000 0.454 248 H N 0.307 119.394 119.070 0.029 0.000 2.559 248 H HA 0.087 4.646 4.556 0.004 0.000 0.273 248 H C 0.905 176.242 175.328 0.015 0.000 1.000 248 H CA 0.696 56.760 56.048 0.026 0.000 1.195 248 H CB 0.052 29.826 29.762 0.020 0.000 1.368 248 H HN 0.047 nan 8.280 nan 0.000 0.592 249 K N 0.477 120.631 120.400 -0.409 0.000 2.373 249 K HA 0.121 4.444 4.320 0.005 0.000 0.202 249 K C 1.404 177.900 176.600 -0.174 0.000 1.025 249 K CA -0.132 55.963 56.287 -0.320 0.000 1.115 249 K CB 0.657 32.922 32.500 -0.393 0.000 0.858 249 K HN 0.298 nan 8.250 nan 0.000 0.525 250 Q N 0.314 120.027 119.800 -0.145 0.000 2.311 250 Q HA -0.052 4.290 4.340 0.005 0.000 0.203 250 Q C 1.003 176.889 176.000 -0.189 0.000 0.954 250 Q CA 0.741 56.427 55.803 -0.194 0.000 0.885 250 Q CB 0.035 28.598 28.738 -0.293 0.000 0.963 250 Q HN 0.064 nan 8.270 nan 0.000 0.471 251 V N -1.288 118.566 119.914 -0.101 0.000 0.588 251 V HA -0.384 3.739 4.120 0.005 0.000 0.092 251 V C 0.615 176.690 176.094 -0.032 0.000 1.830 251 V CA 2.145 64.412 62.300 -0.054 0.000 3.401 251 V CB -1.947 29.839 31.823 -0.061 0.000 0.689 251 V HN 0.657 nan 8.190 nan 0.000 0.712 252 T N -2.025 112.469 114.554 -0.101 0.000 2.841 252 T HA 0.774 5.127 4.350 0.005 0.000 0.296 252 T C -1.239 173.348 174.700 -0.188 0.000 1.166 252 T CA -0.479 61.603 62.100 -0.031 0.000 1.007 252 T CB 2.577 71.440 68.868 -0.008 0.000 1.253 252 T HN 0.530 nan 8.240 nan 0.000 0.511 253 H N -0.126 118.918 119.070 -0.044 0.000 2.529 253 H HA 0.566 5.125 4.556 0.005 0.000 0.348 253 H C -0.286 175.011 175.328 -0.051 0.000 1.079 253 H CA -0.822 55.197 56.048 -0.049 0.000 1.198 253 H CB 1.186 30.921 29.762 -0.045 0.000 1.521 253 H HN 0.551 nan 8.280 nan 0.000 0.514 254 L N 2.090 123.331 121.223 0.030 0.000 2.490 254 L HA 0.155 4.498 4.340 0.005 0.000 0.274 254 L C 1.311 178.189 176.870 0.013 0.000 1.201 254 L CA 0.898 55.738 54.840 0.001 0.000 0.869 254 L CB 0.320 42.366 42.059 -0.022 0.000 1.123 254 L HN 1.137 nan 8.230 nan 0.000 0.484 255 G N 2.052 110.846 108.800 -0.011 0.000 2.179 255 G HA2 -0.253 3.710 3.960 0.005 0.000 0.260 255 G HA3 -0.253 3.710 3.960 0.005 0.000 0.260 255 G C 0.869 175.744 174.900 -0.042 0.000 0.977 255 G CA -0.100 44.978 45.100 -0.035 0.000 0.641 255 G HN 0.571 nan 8.290 nan 0.000 0.533 256 K N 0.939 121.326 120.400 -0.021 0.000 2.410 256 K HA 0.483 4.806 4.320 0.005 0.000 0.200 256 K C 1.227 177.794 176.600 -0.054 0.000 1.023 256 K CA 0.868 57.126 56.287 -0.049 0.000 1.149 256 K CB 0.133 32.605 32.500 -0.048 0.000 0.859 256 K HN 1.725 nan 8.250 nan 0.000 0.514 257 G N 0.278 109.062 108.800 -0.028 0.000 2.479 257 G HA2 -0.210 3.753 3.960 0.005 0.000 0.686 257 G HA3 -0.210 3.753 3.960 0.005 0.000 0.686 257 G C -0.607 174.309 174.900 0.027 0.000 1.295 257 G CA -0.588 44.511 45.100 -0.003 0.000 0.922 257 G HN 0.011 nan 8.290 nan 0.000 0.582 258 T N -0.340 114.246 114.554 0.053 0.000 2.926 258 T HA 0.603 4.955 4.350 0.005 0.000 0.307 258 T C 0.860 175.613 174.700 0.090 0.000 1.059 258 T CA 1.123 63.257 62.100 0.056 0.000 1.122 258 T CB 0.280 69.176 68.868 0.047 0.000 0.972 258 T HN 2.077 nan 8.240 nan 0.000 0.545 259 A N 5.748 128.612 122.820 0.073 0.000 2.260 259 A HA 0.599 4.922 4.320 0.005 0.000 0.308 259 A C 0.098 177.740 177.584 0.096 0.000 1.254 259 A CA -0.688 51.403 52.037 0.089 0.000 0.874 259 A CB 0.033 19.071 19.000 0.062 0.000 1.153 259 A HN 0.891 nan 8.150 nan 0.000 0.527 260 I N 2.839 123.482 120.570 0.122 0.000 2.312 260 I HA 0.153 4.326 4.170 0.005 0.000 0.291 260 I C 0.688 176.863 176.117 0.096 0.000 1.031 260 I CA -0.203 61.156 61.300 0.100 0.000 1.293 260 I CB 1.086 39.133 38.000 0.077 0.000 1.403 260 I HN 0.641 nan 8.210 nan 0.000 0.484 261 K N 6.531 126.985 120.400 0.091 0.000 2.339 261 K HA 0.271 4.594 4.320 0.005 0.000 0.286 261 K C 0.586 177.226 176.600 0.067 0.000 1.050 261 K CA -0.139 56.193 56.287 0.075 0.000 0.956 261 K CB 0.859 33.402 32.500 0.072 0.000 0.990 261 K HN 0.622 nan 8.250 nan 0.000 0.475 262 I N 4.250 124.853 120.570 0.056 0.000 2.628 262 I HA -0.006 4.167 4.170 0.005 0.000 0.255 262 I C 0.680 176.811 176.117 0.023 0.000 1.119 262 I CA 0.443 61.770 61.300 0.045 0.000 1.448 262 I CB 0.180 38.207 38.000 0.045 0.000 1.133 262 I HN 0.688 nan 8.210 nan 0.000 0.438 263 M N 0.262 119.875 119.600 0.022 0.000 2.660 263 M HA 0.399 4.882 4.480 0.005 0.000 0.281 263 M C -2.432 173.877 176.300 0.015 0.000 1.131 263 M CA -0.943 54.361 55.300 0.006 0.000 0.858 263 M CB 2.278 34.878 32.600 -0.000 0.000 1.732 263 M HN -0.035 nan 8.290 nan 0.000 0.516 264 D N 0.779 121.185 120.400 0.011 0.000 2.732 264 D HA 0.485 5.127 4.640 0.005 0.000 0.292 264 D C 0.259 176.572 176.300 0.021 0.000 1.135 264 D CA -0.732 53.280 54.000 0.020 0.000 1.071 264 D CB 0.935 41.752 40.800 0.028 0.000 1.457 264 D HN 0.713 nan 8.370 nan 0.000 0.547 265 R N -0.284 120.232 120.500 0.027 0.000 2.193 265 R HA -0.028 4.314 4.340 0.005 0.000 0.229 265 R C 1.576 177.901 176.300 0.041 0.000 1.110 265 R CA 2.001 58.120 56.100 0.031 0.000 0.988 265 R CB -0.576 29.743 30.300 0.032 0.000 0.871 265 R HN 0.496 nan 8.270 nan 0.000 0.458 266 S N -2.254 113.474 115.700 0.047 0.000 2.517 266 S HA 0.196 4.669 4.470 0.005 0.000 0.214 266 S C 0.388 175.038 174.600 0.083 0.000 0.991 266 S CA 0.022 58.266 58.200 0.074 0.000 0.906 266 S CB 0.547 63.795 63.200 0.080 0.000 0.789 266 S HN 0.025 nan 8.310 nan 0.000 0.513 267 V N 0.526 120.439 119.914 -0.000 0.000 3.098 267 V HA 0.492 4.615 4.120 0.005 0.000 0.294 267 V C -2.132 173.883 176.094 -0.132 0.000 1.351 267 V CA -1.066 61.145 62.300 -0.149 0.000 0.999 267 V CB 2.149 33.805 31.823 -0.279 0.000 1.104 267 V HN 0.401 nan 8.190 nan 0.000 0.438 268 I N 5.509 125.971 120.570 -0.179 0.000 2.359 268 I HA 0.356 4.529 4.170 0.005 0.000 0.284 268 I C 0.161 176.198 176.117 -0.133 0.000 1.018 268 I CA -0.376 60.862 61.300 -0.102 0.000 1.173 268 I CB 1.111 39.072 38.000 -0.066 0.000 1.326 268 I HN 0.575 nan 8.210 nan 0.000 0.462 269 C N 4.859 124.112 119.300 -0.078 0.000 2.634 269 C HA -0.032 4.430 4.460 0.005 0.000 0.417 269 C C 1.086 176.082 174.990 0.010 0.000 1.334 269 C CA -0.228 58.770 59.018 -0.033 0.000 1.829 269 C CB -0.685 27.071 27.740 0.025 0.000 2.665 269 C HN 0.588 nan 8.230 nan 0.000 0.614 270 H N 4.193 123.245 119.070 -0.031 0.000 3.145 270 H HA 0.029 4.588 4.556 0.005 0.000 0.288 270 H C -1.534 173.809 175.328 0.024 0.000 0.969 270 H CA -0.808 55.238 56.048 -0.003 0.000 1.444 270 H CB 0.673 30.436 29.762 0.001 0.000 1.500 270 H HN 0.453 nan 8.280 nan 0.000 0.552 271 P HA -0.139 nan 4.420 nan 0.000 0.217 271 P C 1.366 178.790 177.300 0.207 0.000 1.148 271 P CA 1.643 64.789 63.100 0.077 0.000 0.828 271 P CB 0.303 31.989 31.700 -0.022 0.000 0.783 272 T N -0.971 113.834 114.554 0.418 0.000 2.821 272 T HA -0.055 4.298 4.350 0.005 0.000 0.267 272 T C 1.736 176.566 174.700 0.216 0.000 1.046 272 T CA 0.962 63.224 62.100 0.270 0.000 1.139 272 T CB -0.719 68.264 68.868 0.193 0.000 0.871 272 T HN 0.098 nan 8.240 nan 0.000 0.454 273 I N 0.729 121.433 120.570 0.224 0.000 2.353 273 I HA -0.118 4.055 4.170 0.005 0.000 0.248 273 I C 2.433 178.750 176.117 0.332 0.000 1.119 273 I CA 0.706 62.166 61.300 0.266 0.000 1.417 273 I CB -0.394 37.712 38.000 0.177 0.000 1.078 273 I HN 0.083 nan 8.210 nan 0.000 0.421 274 V N 1.051 121.102 119.914 0.228 0.000 2.255 274 V HA -0.268 3.854 4.120 0.005 0.000 0.247 274 V C 2.603 178.767 176.094 0.116 0.000 1.051 274 V CA 1.780 64.174 62.300 0.156 0.000 1.018 274 V CB -0.720 31.171 31.823 0.113 0.000 0.641 274 V HN 0.383 nan 8.190 nan 0.000 0.445 275 R N -1.367 119.211 120.500 0.131 0.000 2.148 275 R HA -0.149 4.193 4.340 0.005 0.000 0.223 275 R C 1.886 178.248 176.300 0.103 0.000 1.088 275 R CA 1.252 57.405 56.100 0.087 0.000 0.985 275 R CB -0.975 29.380 30.300 0.092 0.000 0.880 275 R HN 0.747 nan 8.270 nan 0.000 0.451 276 W N 1.494 122.781 121.300 -0.021 0.000 2.381 276 W HA -0.073 4.590 4.660 0.004 0.000 0.301 276 W C 1.603 178.085 176.519 -0.062 0.000 1.205 276 W CA 1.025 58.346 57.345 -0.040 0.000 1.285 276 W CB -0.380 29.059 29.460 -0.035 0.000 1.133 276 W HN -0.052 nan 8.180 nan 0.000 0.521 277 L N 0.391 121.542 121.223 -0.119 0.000 2.056 277 L HA -0.181 4.162 4.340 0.005 0.000 0.207 277 L C 2.590 179.221 176.870 -0.400 0.000 1.078 277 L CA 2.010 56.630 54.840 -0.366 0.000 0.749 277 L CB -0.963 41.027 42.059 -0.116 0.000 0.901 277 L HN 0.090 nan 8.230 nan 0.000 0.433 278 E N 0.082 120.085 120.200 -0.329 0.000 2.077 278 E HA -0.234 4.118 4.350 0.005 0.000 0.193 278 E C 2.002 178.336 176.600 -0.443 0.000 0.989 278 E CA 1.084 57.162 56.400 -0.537 0.000 0.800 278 E CB 0.189 29.696 29.700 -0.322 0.000 0.746 278 E HN 0.343 nan 8.360 nan 0.000 0.452 279 E N 0.548 120.588 120.200 -0.267 0.000 2.150 279 E HA -0.137 4.216 4.350 0.005 0.000 0.193 279 E C 2.253 178.704 176.600 -0.250 0.000 0.985 279 E CA 0.550 56.831 56.400 -0.198 0.000 0.814 279 E CB -0.143 29.493 29.700 -0.106 0.000 0.752 279 E HN 0.405 nan 8.360 nan 0.000 0.466 280 L N 0.289 121.294 121.223 -0.363 0.000 2.093 280 L HA -0.131 4.212 4.340 0.005 0.000 0.208 280 L C 2.437 179.202 176.870 -0.175 0.000 1.085 280 L CA 1.017 55.669 54.840 -0.313 0.000 0.755 280 L CB -0.398 41.338 42.059 -0.539 0.000 0.904 280 L HN 0.065 nan 8.230 nan 0.000 0.435 281 A N 0.081 122.743 122.820 -0.265 0.000 1.902 281 A HA -0.217 4.105 4.320 0.005 0.000 0.217 281 A C 2.292 179.843 177.584 -0.055 0.000 1.181 281 A CA 1.599 53.535 52.037 -0.168 0.000 0.623 281 A CB -0.290 18.501 19.000 -0.348 0.000 0.818 281 A HN 0.304 nan 8.150 nan 0.000 0.443 282 K N -0.362 119.979 120.400 -0.098 0.000 2.026 282 K HA -0.154 4.169 4.320 0.005 0.000 0.208 282 K C 2.229 178.789 176.600 -0.066 0.000 1.048 282 K CA 1.608 57.890 56.287 -0.007 0.000 0.929 282 K CB -0.175 32.318 32.500 -0.011 0.000 0.713 282 K HN 0.488 nan 8.250 nan 0.000 0.439 283 K N 0.438 120.743 120.400 -0.157 0.000 2.097 283 K HA -0.162 4.160 4.320 0.005 0.000 0.206 283 K C 1.289 177.671 176.600 -0.363 0.000 1.049 283 K CA 1.331 57.451 56.287 -0.279 0.000 0.933 283 K CB 0.078 32.337 32.500 -0.403 0.000 0.717 283 K HN 0.289 nan 8.250 nan 0.000 0.442 284 H N 0.561 119.589 119.070 -0.069 0.000 2.520 284 H HA 0.116 4.675 4.556 0.005 0.000 0.284 284 H C -0.469 174.838 175.328 -0.035 0.000 1.037 284 H CA 0.316 56.331 56.048 -0.056 0.000 1.168 284 H CB 0.362 30.077 29.762 -0.078 0.000 1.497 284 H HN 0.317 nan 8.280 nan 0.000 0.547 285 E N 0.652 120.878 120.200 0.043 0.000 2.297 285 E HA -0.193 4.159 4.350 0.005 0.000 0.228 285 E C -0.565 176.068 176.600 0.055 0.000 1.213 285 E CA 0.186 56.611 56.400 0.042 0.000 0.712 285 E CB -1.661 28.053 29.700 0.024 0.000 1.202 285 E HN 0.484 nan 8.360 nan 0.000 0.376 286 I N 1.712 122.327 120.570 0.076 0.000 2.321 286 I HA 0.249 4.422 4.170 0.005 0.000 0.291 286 I C -1.616 174.577 176.117 0.126 0.000 0.998 286 I CA -2.317 59.023 61.300 0.068 0.000 1.227 286 I CB 0.829 38.852 38.000 0.039 0.000 1.368 286 I HN -0.139 nan 8.210 nan 0.000 0.466 287 P HA 0.067 nan 4.420 nan 0.000 0.268 287 P C -1.492 175.879 177.300 0.118 0.000 1.204 287 P CA 0.387 63.515 63.100 0.047 0.000 0.768 287 P CB 0.423 32.112 31.700 -0.019 0.000 0.842 288 Y N -0.145 120.139 120.300 -0.027 0.000 2.638 288 Y HA 0.615 5.167 4.550 0.005 0.000 0.335 288 Y C -1.292 174.602 175.900 -0.011 0.000 1.155 288 Y CA -1.166 56.922 58.100 -0.020 0.000 1.046 288 Y CB 1.468 39.913 38.460 -0.024 0.000 1.303 288 Y HN 0.528 nan 8.280 nan 0.000 0.460 289 Q N 2.152 121.988 119.800 0.061 0.000 2.418 289 Q HA 0.631 4.974 4.340 0.005 0.000 0.282 289 Q C -2.066 174.027 176.000 0.154 0.000 1.044 289 Q CA -1.113 54.685 55.803 -0.008 0.000 0.813 289 Q CB 3.028 31.755 28.738 -0.017 0.000 1.428 289 Q HN 0.847 nan 8.270 nan 0.000 0.402 290 L N 1.510 122.809 121.223 0.127 0.000 2.292 290 L HA 0.446 4.789 4.340 0.005 0.000 0.284 290 L C 0.017 176.940 176.870 0.088 0.000 1.065 290 L CA -0.370 54.549 54.840 0.132 0.000 0.806 290 L CB 1.225 43.360 42.059 0.127 0.000 1.175 290 L HN 0.735 nan 8.230 nan 0.000 0.431 291 E N 4.705 124.953 120.200 0.080 0.000 2.171 291 E HA 0.582 4.935 4.350 0.005 0.000 0.271 291 E C -1.429 175.201 176.600 0.050 0.000 0.916 291 E CA -0.595 55.840 56.400 0.059 0.000 0.774 291 E CB 1.728 31.461 29.700 0.056 0.000 1.128 291 E HN 0.507 nan 8.360 nan 0.000 0.403 292 I N 5.369 125.963 120.570 0.040 0.000 2.534 292 I HA 0.308 4.481 4.170 0.005 0.000 0.288 292 I C -0.892 175.240 176.117 0.025 0.000 1.077 292 I CA -0.709 60.611 61.300 0.034 0.000 1.051 292 I CB 1.681 39.703 38.000 0.036 0.000 1.234 292 I HN 0.445 nan 8.210 nan 0.000 0.425 293 L N 5.876 127.112 121.223 0.022 0.000 2.341 293 L HA 0.398 4.741 4.340 0.005 0.000 0.278 293 L C 0.766 177.646 176.870 0.018 0.000 1.005 293 L CA -0.791 54.058 54.840 0.016 0.000 0.818 293 L CB 2.138 44.206 42.059 0.016 0.000 1.259 293 L HN 0.529 nan 8.230 nan 0.000 0.418 294 L N 1.611 122.843 121.223 0.015 0.000 2.141 294 L HA 0.037 4.380 4.340 0.005 0.000 0.209 294 L C 1.219 178.101 176.870 0.019 0.000 1.094 294 L CA 1.442 56.293 54.840 0.018 0.000 0.763 294 L CB -1.138 40.931 42.059 0.018 0.000 0.908 294 L HN 0.821 nan 8.230 nan 0.000 0.437 295 G N -2.245 106.565 108.800 0.017 0.000 3.356 295 G HA2 0.507 4.470 3.960 0.005 0.000 0.178 295 G HA3 0.507 4.470 3.960 0.005 0.000 0.178 295 G C -0.068 174.845 174.900 0.022 0.000 1.130 295 G CA 0.156 45.269 45.100 0.021 0.000 0.800 295 G HN 0.367 nan 8.290 nan 0.000 0.669 296 G N -1.837 106.976 108.800 0.021 0.000 2.881 296 G HA2 0.453 4.416 3.960 0.005 0.000 0.681 296 G HA3 0.453 4.416 3.960 0.005 0.000 0.681 296 G C 0.136 175.058 174.900 0.037 0.000 1.567 296 G CA 0.090 45.205 45.100 0.024 0.000 1.013 296 G HN 1.886 nan 8.290 nan 0.000 0.580 297 G N -0.289 108.539 108.800 0.046 0.000 2.706 297 G HA2 1.087 5.049 3.960 0.005 0.000 0.297 297 G HA3 1.087 5.049 3.960 0.005 0.000 0.297 297 G C -0.322 174.620 174.900 0.069 0.000 1.403 297 G CA 0.880 46.014 45.100 0.056 0.000 0.954 297 G HN 2.095 nan 8.290 nan 0.000 0.500 298 T N -1.767 112.834 114.554 0.079 0.000 2.883 298 T HA 0.431 4.784 4.350 0.005 0.000 0.296 298 T C 0.070 174.833 174.700 0.106 0.000 1.117 298 T CA -0.596 61.566 62.100 0.104 0.000 1.006 298 T CB 2.194 71.129 68.868 0.112 0.000 1.191 298 T HN 0.178 nan 8.240 nan 0.000 0.508 299 D N 0.701 121.178 120.400 0.128 0.000 2.228 299 D HA -0.096 4.547 4.640 0.005 0.000 0.203 299 D C 2.257 178.634 176.300 0.128 0.000 0.988 299 D CA 1.695 55.769 54.000 0.124 0.000 0.864 299 D CB -0.520 40.371 40.800 0.152 0.000 0.928 299 D HN 0.767 nan 8.370 nan 0.000 0.469 300 A N 0.592 123.490 122.820 0.129 0.000 1.978 300 A HA -0.075 4.247 4.320 0.005 0.000 0.220 300 A C 2.385 180.100 177.584 0.218 0.000 1.170 300 A CA 1.932 54.047 52.037 0.130 0.000 0.636 300 A CB -0.969 18.076 19.000 0.075 0.000 0.810 300 A HN 0.312 nan 8.150 nan 0.000 0.448 301 G N -0.975 107.937 108.800 0.187 0.000 2.479 301 G HA2 0.030 3.993 3.960 0.005 0.000 0.220 301 G HA3 0.030 3.993 3.960 0.005 0.000 0.220 301 G C 1.472 176.514 174.900 0.236 0.000 1.115 301 G CA 1.390 46.648 45.100 0.264 0.000 0.757 301 G HN 0.799 nan 8.290 nan 0.000 0.560 302 A N 0.249 123.157 122.820 0.147 0.000 1.942 302 A HA 0.358 4.681 4.320 0.005 0.000 0.209 302 A C 2.277 179.889 177.584 0.047 0.000 1.214 302 A CA 0.397 52.471 52.037 0.063 0.000 0.686 302 A CB -0.069 18.964 19.000 0.055 0.000 0.871 302 A HN 0.261 nan 8.150 nan 0.000 0.460 303 I N 0.999 121.628 120.570 0.099 0.000 2.151 303 I HA -0.325 3.847 4.170 0.005 0.000 0.243 303 I C 2.567 178.723 176.117 0.064 0.000 1.080 303 I CA 1.827 63.172 61.300 0.075 0.000 1.339 303 I CB -0.685 37.367 38.000 0.087 0.000 1.039 303 I HN 0.643 nan 8.210 nan 0.000 0.409 304 H N 1.590 120.661 119.070 0.000 0.000 2.521 304 H HA -0.053 4.505 4.556 0.005 0.000 0.286 304 H C 1.660 176.985 175.328 -0.005 0.000 1.034 304 H CA 1.072 57.115 56.048 -0.009 0.000 1.278 304 H CB -0.361 29.402 29.762 0.002 0.000 1.386 304 H HN 0.383 nan 8.280 nan 0.000 0.567 305 L N 1.754 122.701 121.223 -0.459 0.000 2.653 305 L HA 0.147 4.490 4.340 0.005 0.000 0.231 305 L C 0.223 177.010 176.870 -0.138 0.000 1.153 305 L CA -0.215 54.407 54.840 -0.364 0.000 0.933 305 L CB 0.211 42.025 42.059 -0.408 0.000 1.175 305 L HN 0.024 nan 8.230 nan 0.000 0.473 306 T N 0.975 115.480 114.554 -0.082 0.000 2.888 306 T HA 0.134 4.486 4.350 0.005 0.000 0.301 306 T C 0.748 175.417 174.700 -0.052 0.000 1.001 306 T CA -0.143 61.944 62.100 -0.022 0.000 1.147 306 T CB 1.077 69.928 68.868 -0.028 0.000 0.931 306 T HN 0.274 nan 8.240 nan 0.000 0.541 307 K N 1.496 121.887 120.400 -0.014 0.000 1.691 307 K HA -0.340 3.983 4.320 0.005 0.000 0.123 307 K C 1.494 178.060 176.600 -0.056 0.000 1.045 307 K CA 1.373 57.626 56.287 -0.058 0.000 0.330 307 K CB -1.436 30.946 32.500 -0.197 0.000 0.652 307 K HN 0.686 nan 8.250 nan 0.000 0.869 308 A N 1.794 124.565 122.820 -0.081 0.000 2.278 308 A HA 0.425 4.747 4.320 0.005 0.000 0.212 308 A C 0.584 178.132 177.584 -0.061 0.000 1.213 308 A CA 1.264 53.262 52.037 -0.064 0.000 0.840 308 A CB -0.234 18.725 19.000 -0.070 0.000 0.866 308 A HN 1.137 nan 8.150 nan 0.000 0.489 309 G N -1.794 106.965 108.800 -0.068 0.000 2.770 309 G HA2 0.205 4.167 3.960 0.005 0.000 0.686 309 G HA3 0.205 4.167 3.960 0.005 0.000 0.686 309 G C -1.012 173.852 174.900 -0.060 0.000 1.180 309 G CA -0.418 44.651 45.100 -0.051 0.000 0.767 309 G HN 0.945 nan 8.290 nan 0.000 0.646 310 V N 3.480 123.378 119.914 -0.027 0.000 2.524 310 V HA 0.533 4.656 4.120 0.005 0.000 0.297 310 V C -2.149 173.947 176.094 0.004 0.000 1.035 310 V CA -1.486 60.783 62.300 -0.053 0.000 0.867 310 V CB 2.446 34.233 31.823 -0.060 0.000 1.004 310 V HN 0.680 nan 8.190 nan 0.000 0.426 311 P HA 0.279 nan 4.420 nan 0.000 0.267 311 P C -0.202 177.078 177.300 -0.034 0.000 1.209 311 P CA 0.374 63.489 63.100 0.025 0.000 0.763 311 P CB 0.497 32.161 31.700 -0.061 0.000 0.816 312 T N 0.361 114.896 114.554 -0.032 0.000 2.901 312 T HA 0.843 5.196 4.350 0.005 0.000 0.293 312 T C -0.270 174.344 174.700 -0.142 0.000 1.084 312 T CA -0.902 61.092 62.100 -0.177 0.000 1.008 312 T CB 2.113 70.933 68.868 -0.081 0.000 1.170 312 T HN 0.338 nan 8.240 nan 0.000 0.509 313 G N -0.619 108.047 108.800 -0.224 0.000 2.680 313 G HA2 0.847 4.810 3.960 0.005 0.000 0.290 313 G HA3 0.847 4.810 3.960 0.005 0.000 0.290 313 G C -1.507 173.518 174.900 0.209 0.000 1.355 313 G CA -0.711 44.437 45.100 0.080 0.000 0.903 313 G HN 1.291 nan 8.290 nan 0.000 0.474 314 A N -0.079 122.882 122.820 0.235 0.000 2.488 314 A HA 0.733 5.056 4.320 0.005 0.000 0.298 314 A C -1.223 176.467 177.584 0.177 0.000 1.044 314 A CA -0.467 51.699 52.037 0.214 0.000 0.693 314 A CB 1.225 20.308 19.000 0.137 0.000 1.272 314 A HN 0.678 nan 8.150 nan 0.000 0.402 315 L N 1.848 123.166 121.223 0.158 0.000 2.322 315 L HA 0.642 4.985 4.340 0.005 0.000 0.281 315 L C -0.037 176.886 176.870 0.088 0.000 1.014 315 L CA -0.442 54.458 54.840 0.101 0.000 0.815 315 L CB 2.114 44.211 42.059 0.063 0.000 1.247 315 L HN 0.707 nan 8.230 nan 0.000 0.421 316 S N 1.596 117.339 115.700 0.072 0.000 2.536 316 S HA 0.581 5.054 4.470 0.005 0.000 0.298 316 S C -0.466 174.156 174.600 0.037 0.000 1.083 316 S CA -0.620 57.616 58.200 0.059 0.000 0.995 316 S CB 2.491 65.727 63.200 0.059 0.000 1.058 316 S HN 0.243 nan 8.310 nan 0.000 0.488 317 V N 3.940 123.867 119.914 0.022 0.000 2.350 317 V HA 0.318 4.441 4.120 0.005 0.000 0.276 317 V C -2.395 173.688 176.094 -0.019 0.000 1.028 317 V CA -2.092 60.203 62.300 -0.008 0.000 0.860 317 V CB 0.882 32.683 31.823 -0.036 0.000 0.990 317 V HN 0.636 nan 8.190 nan 0.000 0.453 318 P HA 0.283 nan 4.420 nan 0.000 0.265 318 P C -0.658 176.604 177.300 -0.063 0.000 1.193 318 P CA 0.362 63.440 63.100 -0.038 0.000 0.765 318 P CB 0.631 32.311 31.700 -0.034 0.000 0.823 319 A N 3.629 126.408 122.820 -0.069 0.000 2.427 319 A HA 0.574 4.897 4.320 0.005 0.000 0.298 319 A C -0.510 176.988 177.584 -0.144 0.000 1.036 319 A CA -0.752 51.241 52.037 -0.074 0.000 0.701 319 A CB 1.412 20.411 19.000 -0.000 0.000 1.250 319 A HN 0.413 nan 8.150 nan 0.000 0.412 320 R N 0.843 121.185 120.500 -0.263 0.000 2.500 320 R HA 0.500 4.843 4.340 0.005 0.000 0.277 320 R C -0.898 175.082 176.300 -0.534 0.000 1.026 320 R CA -0.503 55.220 56.100 -0.628 0.000 1.058 320 R CB 0.371 29.959 30.300 -1.188 0.000 1.078 320 R HN 0.786 nan 8.270 nan 0.000 0.509 321 Y N -1.273 119.036 120.300 0.015 0.000 3.389 321 Y HA -0.237 4.315 4.550 0.004 0.000 0.213 321 Y C 0.113 176.036 175.900 0.038 0.000 1.272 321 Y CA -0.343 57.763 58.100 0.011 0.000 1.444 321 Y CB -2.530 35.925 38.460 -0.009 0.000 1.445 321 Y HN 0.512 nan 8.280 nan 0.000 0.583 322 I N 1.419 122.050 120.570 0.101 0.000 2.815 322 I HA -0.069 4.104 4.170 0.005 0.000 0.291 322 I C 1.372 177.621 176.117 0.220 0.000 1.209 322 I CA 0.676 62.051 61.300 0.126 0.000 1.431 322 I CB 0.077 38.087 38.000 0.016 0.000 1.351 322 I HN 0.512 nan 8.210 nan 0.000 0.585 323 H N 2.610 121.775 119.070 0.157 0.000 2.929 323 H HA -0.130 4.428 4.556 0.004 0.000 0.341 323 H C -0.223 175.220 175.328 0.192 0.000 1.258 323 H CA 0.218 56.399 56.048 0.222 0.000 1.185 323 H CB -0.821 29.077 29.762 0.226 0.000 1.553 323 H HN 0.762 nan 8.280 nan 0.000 0.438 324 S N -0.744 115.002 115.700 0.076 0.000 2.661 324 S HA 0.253 4.725 4.470 0.005 0.000 0.268 324 S C 0.270 174.346 174.600 -0.874 0.000 1.162 324 S CA -0.592 57.325 58.200 -0.473 0.000 0.817 324 S CB 1.767 64.826 63.200 -0.236 0.000 1.141 324 S HN 0.211 nan 8.310 nan 0.000 0.477 325 N N 0.439 118.335 118.700 -1.340 0.000 2.398 325 N HA 0.118 4.861 4.740 0.005 0.000 0.188 325 N C 0.455 175.691 175.510 -0.458 0.000 1.122 325 N CA 1.008 53.491 53.050 -0.944 0.000 0.866 325 N CB 0.200 37.978 38.487 -1.183 0.000 0.970 325 N HN 0.799 nan 8.380 nan 0.000 0.462 326 T N -2.537 111.814 114.554 -0.337 0.000 3.624 326 T HA 0.328 4.680 4.350 0.005 0.000 0.244 326 T C -0.365 174.368 174.700 0.056 0.000 1.063 326 T CA -0.752 61.257 62.100 -0.151 0.000 1.252 326 T CB -0.272 68.487 68.868 -0.181 0.000 1.021 326 T HN 0.004 nan 8.240 nan 0.000 0.590 327 E N 0.869 121.109 120.200 0.067 0.000 2.366 327 E HA 0.496 4.849 4.350 0.005 0.000 0.266 327 E C -0.635 176.215 176.600 0.418 0.000 1.051 327 E CA -0.777 55.775 56.400 0.253 0.000 0.884 327 E CB 1.570 31.423 29.700 0.255 0.000 1.006 327 E HN 0.237 nan 8.360 nan 0.000 0.417 328 V N 3.035 123.165 119.914 0.359 0.000 2.588 328 V HA 0.374 4.497 4.120 0.005 0.000 0.304 328 V C -0.179 175.981 176.094 0.110 0.000 1.042 328 V CA -0.715 61.774 62.300 0.315 0.000 0.877 328 V CB 1.617 33.582 31.823 0.236 0.000 0.996 328 V HN 0.549 nan 8.190 nan 0.000 0.425 329 V N 0.379 120.306 119.914 0.023 0.000 3.141 329 V HA 0.764 4.887 4.120 0.005 0.000 0.312 329 V C -1.169 174.926 176.094 0.001 0.000 1.157 329 V CA -0.709 61.509 62.300 -0.136 0.000 1.041 329 V CB 2.408 33.943 31.823 -0.480 0.000 1.071 329 V HN 0.778 nan 8.190 nan 0.000 0.441 330 D N 0.919 121.314 120.400 -0.008 0.000 2.391 330 D HA 0.267 4.910 4.640 0.005 0.000 0.245 330 D C 1.025 177.374 176.300 0.082 0.000 1.069 330 D CA 0.151 54.177 54.000 0.042 0.000 0.831 330 D CB 2.376 43.177 40.800 0.002 0.000 1.204 330 D HN 0.933 nan 8.370 nan 0.000 0.503 331 E N 3.429 123.756 120.200 0.212 0.000 2.209 331 E HA -0.230 4.123 4.350 0.005 0.000 0.196 331 E C 1.126 177.776 176.600 0.084 0.000 0.993 331 E CA 0.883 57.424 56.400 0.235 0.000 0.819 331 E CB 0.060 30.010 29.700 0.416 0.000 0.745 331 E HN 0.379 nan 8.360 nan 0.000 0.477 332 R N 0.635 121.137 120.500 0.003 0.000 2.115 332 R HA -0.085 4.258 4.340 0.005 0.000 0.230 332 R C 1.668 177.954 176.300 -0.023 0.000 1.111 332 R CA 1.573 57.642 56.100 -0.053 0.000 0.976 332 R CB -0.044 30.166 30.300 -0.151 0.000 0.870 332 R HN 0.284 nan 8.270 nan 0.000 0.445 333 D N -0.099 120.291 120.400 -0.015 0.000 2.194 333 D HA -0.078 4.565 4.640 0.005 0.000 0.204 333 D C 1.935 178.235 176.300 0.000 0.000 0.964 333 D CA 0.828 54.822 54.000 -0.009 0.000 0.846 333 D CB -0.063 40.727 40.800 -0.016 0.000 0.962 333 D HN 0.006 nan 8.370 nan 0.000 0.490 334 V N 1.808 121.723 119.914 0.003 0.000 2.307 334 V HA -0.192 3.930 4.120 0.005 0.000 0.245 334 V C 1.912 178.037 176.094 0.051 0.000 1.045 334 V CA 1.644 63.957 62.300 0.022 0.000 1.024 334 V CB -0.365 31.460 31.823 0.004 0.000 0.651 334 V HN 0.069 nan 8.190 nan 0.000 0.449 335 D N 0.578 121.007 120.400 0.049 0.000 2.144 335 D HA -0.126 4.517 4.640 0.005 0.000 0.199 335 D C 2.232 178.537 176.300 0.009 0.000 0.984 335 D CA 1.645 55.668 54.000 0.039 0.000 0.834 335 D CB -0.255 40.566 40.800 0.035 0.000 0.955 335 D HN 0.448 nan 8.370 nan 0.000 0.465 336 A N 0.513 123.336 122.820 0.005 0.000 1.933 336 A HA -0.151 4.172 4.320 0.005 0.000 0.218 336 A C 2.367 179.946 177.584 -0.008 0.000 1.175 336 A CA 1.942 53.979 52.037 0.000 0.000 0.628 336 A CB -0.779 18.229 19.000 0.012 0.000 0.814 336 A HN 0.205 nan 8.150 nan 0.000 0.444 337 T N -0.447 114.107 114.554 -0.001 0.000 2.777 337 T HA -0.090 4.263 4.350 0.005 0.000 0.266 337 T C 1.880 176.562 174.700 -0.029 0.000 1.040 337 T CA 1.466 63.562 62.100 -0.007 0.000 1.141 337 T CB -0.395 68.479 68.868 0.011 0.000 0.868 337 T HN 0.155 nan 8.240 nan 0.000 0.444 338 V N 1.765 121.663 119.914 -0.027 0.000 2.295 338 V HA -0.139 3.983 4.120 0.005 0.000 0.246 338 V C 2.721 178.769 176.094 -0.076 0.000 1.049 338 V CA 1.544 63.809 62.300 -0.059 0.000 1.024 338 V CB -0.502 31.282 31.823 -0.066 0.000 0.648 338 V HN 0.397 nan 8.190 nan 0.000 0.447 339 E N -0.158 120.001 120.200 -0.068 0.000 2.051 339 E HA -0.208 4.145 4.350 0.005 0.000 0.192 339 E C 2.112 178.636 176.600 -0.127 0.000 0.991 339 E CA 1.145 57.491 56.400 -0.092 0.000 0.799 339 E CB -0.531 29.128 29.700 -0.069 0.000 0.748 339 E HN 0.440 nan 8.360 nan 0.000 0.449 340 L N 0.471 121.625 121.223 -0.114 0.000 2.093 340 L HA -0.093 4.250 4.340 0.005 0.000 0.208 340 L C 2.340 179.088 176.870 -0.203 0.000 1.085 340 L CA 1.454 56.198 54.840 -0.161 0.000 0.755 340 L CB -0.496 41.484 42.059 -0.132 0.000 0.904 340 L HN 0.086 nan 8.230 nan 0.000 0.435 341 M N -1.217 118.287 119.600 -0.161 0.000 2.175 341 M HA -0.144 4.339 4.480 0.005 0.000 0.264 341 M C 2.041 178.245 176.300 -0.159 0.000 1.063 341 M CA 2.088 57.278 55.300 -0.185 0.000 1.119 341 M CB -0.717 31.820 32.600 -0.105 0.000 1.377 341 M HN 0.236 nan 8.290 nan 0.000 0.415 342 T N 0.509 114.989 114.554 -0.123 0.000 2.746 342 T HA -0.109 4.244 4.350 0.005 0.000 0.267 342 T C 1.861 176.481 174.700 -0.132 0.000 1.039 342 T CA 1.212 63.253 62.100 -0.098 0.000 1.142 342 T CB -0.134 68.674 68.868 -0.099 0.000 0.866 342 T HN 0.265 nan 8.240 nan 0.000 0.444 343 K N 1.362 121.639 120.400 -0.204 0.000 2.097 343 K HA 0.134 4.457 4.320 0.005 0.000 0.205 343 K C 2.548 179.023 176.600 -0.208 0.000 1.050 343 K CA 1.102 57.232 56.287 -0.261 0.000 0.938 343 K CB -0.673 31.584 32.500 -0.404 0.000 0.718 343 K HN 0.361 nan 8.250 nan 0.000 0.442 344 A N 1.387 124.052 122.820 -0.258 0.000 1.902 344 A HA -0.106 4.217 4.320 0.005 0.000 0.217 344 A C 2.299 179.916 177.584 0.054 0.000 1.181 344 A CA 1.148 53.048 52.037 -0.229 0.000 0.623 344 A CB -0.591 18.175 19.000 -0.391 0.000 0.818 344 A HN 0.183 nan 8.150 nan 0.000 0.443 345 L N -0.689 120.510 121.223 -0.040 0.000 2.141 345 L HA -0.176 4.167 4.340 0.005 0.000 0.209 345 L C 2.431 179.352 176.870 0.084 0.000 1.094 345 L CA 1.459 56.314 54.840 0.025 0.000 0.763 345 L CB -0.580 41.478 42.059 -0.002 0.000 0.908 345 L HN 0.485 nan 8.230 nan 0.000 0.437 346 E N -0.140 120.095 120.200 0.058 0.000 2.274 346 E HA -0.096 4.256 4.350 0.005 0.000 0.194 346 E C 1.155 177.871 176.600 0.193 0.000 0.996 346 E CA 0.605 57.062 56.400 0.096 0.000 0.840 346 E CB 0.074 29.790 29.700 0.027 0.000 0.772 346 E HN 0.512 nan 8.360 nan 0.000 0.491 347 N N 0.363 119.167 118.700 0.173 0.000 2.184 347 N HA 0.089 4.832 4.740 0.005 0.000 0.206 347 N C 1.466 177.065 175.510 0.148 0.000 1.151 347 N CA 0.014 53.156 53.050 0.153 0.000 0.878 347 N CB 0.722 39.318 38.487 0.182 0.000 1.014 347 N HN 0.139 nan 8.380 nan 0.000 0.512 348 I N 1.973 122.669 120.570 0.211 0.000 2.567 348 I HA -0.277 3.896 4.170 0.005 0.000 0.257 348 I C 2.182 178.206 176.117 -0.155 0.000 1.184 348 I CA 1.342 62.606 61.300 -0.060 0.000 1.451 348 I CB 0.027 38.004 38.000 -0.038 0.000 1.089 348 I HN 0.191 nan 8.210 nan 0.000 0.441 349 H N -0.641 118.432 119.070 0.005 0.000 2.521 349 H HA -0.046 4.513 4.556 0.005 0.000 0.286 349 H C 1.681 177.004 175.328 -0.009 0.000 1.034 349 H CA 1.241 57.295 56.048 0.011 0.000 1.278 349 H CB -0.414 29.369 29.762 0.035 0.000 1.386 349 H HN 0.456 nan 8.280 nan 0.000 0.567 350 E N 0.269 120.150 120.200 -0.533 0.000 2.400 350 E HA 0.069 4.421 4.350 0.005 0.000 0.195 350 E C 0.019 176.475 176.600 -0.240 0.000 1.012 350 E CA -0.334 55.867 56.400 -0.330 0.000 0.875 350 E CB 0.304 29.803 29.700 -0.334 0.000 0.859 350 E HN 0.265 nan 8.360 nan 0.000 0.498 351 L N 2.332 123.320 121.223 -0.392 0.000 2.559 351 L HA -0.018 4.325 4.340 0.005 0.000 0.274 351 L C -0.129 176.552 176.870 -0.316 0.000 1.205 351 L CA 0.975 55.465 54.840 -0.585 0.000 0.907 351 L CB 0.191 41.561 42.059 -1.149 0.000 1.153 351 L HN -0.223 nan 8.230 nan 0.000 0.490 352 K N 6.189 126.444 120.400 -0.242 0.000 2.507 352 K HA 0.478 4.801 4.320 0.005 0.000 0.253 352 K C -0.745 175.788 176.600 -0.113 0.000 0.969 352 K CA -0.492 55.723 56.287 -0.121 0.000 0.908 352 K CB 0.613 33.070 32.500 -0.071 0.000 1.127 352 K HN 0.686 nan 8.250 nan 0.000 0.437 353 I N 0.000 120.514 120.570 -0.093 0.000 2.984 353 I HA 0.000 4.173 4.170 0.005 0.000 0.288 353 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 353 I CB 0.000 37.883 38.000 -0.196 0.000 1.214 353 I HN 0.000 nan 8.210 nan 0.000 0.494