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 2p1r_1_D DATA FIRST_RESID 2 DATA SEQUENCE ANFPASLLIL NGKSADNQPL REAITLLRDE GIQIHVRVTW EKGDAQRYVD DATA SEQUENCE EARRLGVETV IAGGGDGTIN EVSTALIQIR DGVAPALGLL PLGTANDFAT DATA SEQUENCE SAGIPEALDK ALKLAIAGNA XEIDXAXVND KTCFINXATG GFGXXXXXXX DATA SEQUENCE XXXXXXXXXG VSYLIHGLXR XDTLTPDRCE IRGENFHWQG DALVIGIGNG DATA SEQUENCE RQAGGGQQLC PTALINDGLL QLRIFTGEEL LPALFSTLTQ SDDNPNIIDG DATA SEQUENCE ASAWFDIHAP HEITFNLDGE PLSGQEFHIE VLPGALRCRL PPDCPLLR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.071 52.037 0.056 0.000 0.836 2 A CB 0.000 19.018 19.000 0.029 0.000 0.831 3 N N -0.436 118.241 118.700 -0.039 0.000 2.461 3 N HA 0.210 4.950 4.740 0.000 0.000 0.188 3 N C -0.778 174.339 175.510 -0.654 0.000 1.134 3 N CA 0.837 53.684 53.050 -0.339 0.000 0.878 3 N CB -0.080 38.130 38.487 -0.463 0.000 0.972 3 N HN 0.478 nan 8.380 nan 0.000 0.456 4 F N 0.650 120.602 119.950 0.004 0.000 2.622 4 F HA 0.385 4.912 4.527 0.000 0.000 0.338 4 F C -2.172 173.632 175.800 0.006 0.000 1.334 4 F CA -1.951 56.051 58.000 0.004 0.000 1.179 4 F CB 1.021 40.021 39.000 -0.001 0.000 1.471 4 F HN -0.268 nan 8.300 nan 0.000 0.576 5 P HA 0.043 nan 4.420 nan 0.000 0.267 5 P C 0.100 177.462 177.300 0.103 0.000 1.195 5 P CA -0.021 63.130 63.100 0.084 0.000 0.773 5 P CB 0.673 32.401 31.700 0.048 0.000 0.837 6 A N 2.214 125.087 122.820 0.088 0.000 2.507 6 A HA 0.450 4.770 4.320 0.000 0.000 0.235 6 A C 0.429 178.074 177.584 0.103 0.000 1.070 6 A CA 0.684 52.774 52.037 0.088 0.000 0.768 6 A CB -0.437 18.622 19.000 0.100 0.000 1.011 6 A HN 0.611 nan 8.150 nan 0.000 0.502 7 S N 0.866 116.633 115.700 0.112 0.000 2.570 7 S HA 0.646 5.116 4.470 0.000 0.000 0.270 7 S C -1.176 173.524 174.600 0.166 0.000 1.149 7 S CA -0.813 57.460 58.200 0.120 0.000 0.837 7 S CB 1.411 64.666 63.200 0.091 0.000 1.124 7 S HN 1.237 nan 8.310 nan 0.000 0.465 8 L N 2.487 123.797 121.223 0.146 0.000 2.333 8 L HA 0.679 5.019 4.340 0.000 0.000 0.280 8 L C -1.448 175.475 176.870 0.089 0.000 1.004 8 L CA -0.964 53.965 54.840 0.149 0.000 0.820 8 L CB 1.269 43.393 42.059 0.109 0.000 1.247 8 L HN 0.915 nan 8.230 nan 0.000 0.416 9 L N 6.891 128.154 121.223 0.066 0.000 2.262 9 L HA 0.486 4.826 4.340 0.000 0.000 0.288 9 L C -0.523 176.348 176.870 0.002 0.000 1.035 9 L CA 0.058 54.919 54.840 0.034 0.000 0.820 9 L CB 0.747 42.820 42.059 0.023 0.000 1.204 9 L HN 0.522 nan 8.230 nan 0.000 0.424 10 I N 6.322 126.899 120.570 0.012 0.000 2.256 10 I HA 0.137 4.307 4.170 0.000 0.000 0.294 10 I C -0.503 175.613 176.117 -0.001 0.000 1.127 10 I CA -0.430 60.867 61.300 -0.006 0.000 1.247 10 I CB 0.766 38.799 38.000 0.054 0.000 1.460 10 I HN 0.482 nan 8.210 nan 0.000 0.511 11 L N 6.874 128.080 121.223 -0.027 0.000 2.305 11 L HA 0.278 4.618 4.340 0.000 0.000 0.281 11 L C 0.287 177.163 176.870 0.008 0.000 1.085 11 L CA 0.023 54.859 54.840 -0.006 0.000 0.813 11 L CB 0.917 42.968 42.059 -0.014 0.000 1.157 11 L HN 0.443 nan 8.230 nan 0.000 0.436 12 N N 2.459 121.171 118.700 0.021 0.000 2.492 12 N HA 0.148 4.888 4.740 0.000 0.000 0.262 12 N C 1.294 176.825 175.510 0.036 0.000 1.202 12 N CA 0.956 54.023 53.050 0.029 0.000 0.926 12 N CB 1.386 39.885 38.487 0.020 0.000 1.078 12 N HN 0.752 nan 8.380 nan 0.000 0.454 13 G N 2.600 111.433 108.800 0.055 0.000 2.503 13 G HA2 -0.319 3.641 3.960 0.000 0.000 0.221 13 G HA3 -0.319 3.641 3.960 0.000 0.000 0.221 13 G C 1.102 176.038 174.900 0.059 0.000 1.131 13 G CA 0.904 46.056 45.100 0.086 0.000 0.756 13 G HN 0.697 nan 8.290 nan 0.000 0.572 14 K N 0.372 120.791 120.400 0.031 0.000 2.281 14 K HA -0.006 4.314 4.320 0.000 0.000 0.203 14 K C 1.954 178.569 176.600 0.026 0.000 1.046 14 K CA 1.224 57.525 56.287 0.024 0.000 0.938 14 K CB 0.044 32.549 32.500 0.010 0.000 0.737 14 K HN 0.269 nan 8.250 nan 0.000 0.458 15 S N -0.095 115.621 115.700 0.026 0.000 2.578 15 S HA 0.212 4.682 4.470 0.000 0.000 0.231 15 S C 1.501 176.114 174.600 0.021 0.000 0.994 15 S CA 0.062 58.275 58.200 0.022 0.000 0.956 15 S CB 0.825 64.036 63.200 0.018 0.000 0.870 15 S HN 0.324 nan 8.310 nan 0.000 0.494 16 A N 1.927 124.765 122.820 0.029 0.000 1.997 16 A HA -0.196 4.124 4.320 0.000 0.000 0.221 16 A C 1.647 179.243 177.584 0.019 0.000 1.172 16 A CA 1.913 53.965 52.037 0.026 0.000 0.645 16 A CB -0.305 18.721 19.000 0.044 0.000 0.813 16 A HN 0.380 nan 8.150 nan 0.000 0.454 17 D N -0.766 119.646 120.400 0.021 0.000 2.463 17 D HA 0.027 4.667 4.640 0.000 0.000 0.224 17 D C -0.069 176.238 176.300 0.012 0.000 1.174 17 D CA -0.381 53.629 54.000 0.016 0.000 0.829 17 D CB -0.524 40.287 40.800 0.019 0.000 0.993 17 D HN 0.273 nan 8.370 nan 0.000 0.497 18 N N 1.606 120.312 118.700 0.012 0.000 2.400 18 N HA -0.056 4.684 4.740 0.000 0.000 0.267 18 N C 1.099 176.612 175.510 0.006 0.000 1.208 18 N CA 0.087 53.143 53.050 0.010 0.000 0.951 18 N CB 0.897 39.391 38.487 0.010 0.000 1.227 18 N HN 0.165 nan 8.380 nan 0.000 0.488 19 Q N 3.840 123.643 119.800 0.005 0.000 2.050 19 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 19 Q C -0.804 175.195 176.000 -0.000 0.000 0.980 19 Q CA 1.498 57.302 55.803 0.002 0.000 0.840 19 Q CB -1.091 27.648 28.738 0.002 0.000 0.898 19 Q HN 0.572 nan 8.270 nan 0.000 0.424 20 P HA -0.171 nan 4.420 nan 0.000 0.216 20 P C 1.537 178.837 177.300 -0.001 0.000 1.153 20 P CA 0.970 64.070 63.100 0.001 0.000 0.858 20 P CB -0.157 31.545 31.700 0.003 0.000 0.789 21 L N -0.461 120.762 121.223 0.001 0.000 2.093 21 L HA -0.073 4.267 4.340 0.000 0.000 0.208 21 L C 2.483 179.350 176.870 -0.006 0.000 1.085 21 L CA 1.727 56.567 54.840 -0.000 0.000 0.755 21 L CB -0.877 41.184 42.059 0.004 0.000 0.904 21 L HN -0.236 nan 8.230 nan 0.000 0.435 22 R N -0.288 120.208 120.500 -0.006 0.000 2.070 22 R HA -0.183 4.157 4.340 0.000 0.000 0.233 22 R C 2.151 178.442 176.300 -0.015 0.000 1.137 22 R CA 1.983 58.076 56.100 -0.011 0.000 0.945 22 R CB -0.298 29.997 30.300 -0.008 0.000 0.845 22 R HN 0.523 nan 8.270 nan 0.000 0.430 23 E N 0.048 120.241 120.200 -0.013 0.000 2.085 23 E HA -0.215 4.135 4.350 0.000 0.000 0.194 23 E C 1.991 178.578 176.600 -0.021 0.000 0.994 23 E CA 1.268 57.659 56.400 -0.016 0.000 0.801 23 E CB -0.166 29.527 29.700 -0.012 0.000 0.743 23 E HN 0.495 nan 8.360 nan 0.000 0.453 24 A N 1.483 124.292 122.820 -0.018 0.000 1.851 24 A HA -0.205 4.115 4.320 0.000 0.000 0.216 24 A C 2.231 179.794 177.584 -0.035 0.000 1.195 24 A CA 1.345 53.369 52.037 -0.022 0.000 0.622 24 A CB -0.760 18.233 19.000 -0.011 0.000 0.831 24 A HN 0.153 nan 8.150 nan 0.000 0.444 25 I N -0.207 120.345 120.570 -0.031 0.000 2.264 25 I HA -0.263 3.907 4.170 0.000 0.000 0.248 25 I C 2.574 178.659 176.117 -0.053 0.000 1.111 25 I CA 1.757 63.032 61.300 -0.041 0.000 1.382 25 I CB -0.732 37.249 38.000 -0.032 0.000 1.060 25 I HN 0.310 nan 8.210 nan 0.000 0.418 26 T N 1.523 116.051 114.554 -0.044 0.000 2.652 26 T HA -0.168 4.182 4.350 0.000 0.000 0.267 26 T C 1.945 176.610 174.700 -0.057 0.000 1.039 26 T CA 1.384 63.457 62.100 -0.046 0.000 1.153 26 T CB -0.462 68.386 68.868 -0.034 0.000 0.863 26 T HN 0.235 nan 8.240 nan 0.000 0.428 27 L N 0.484 121.673 121.223 -0.056 0.000 1.990 27 L HA -0.135 4.205 4.340 0.000 0.000 0.213 27 L C 2.613 179.422 176.870 -0.101 0.000 1.072 27 L CA 1.398 56.197 54.840 -0.067 0.000 0.755 27 L CB -0.809 41.215 42.059 -0.059 0.000 0.889 27 L HN 0.240 nan 8.230 nan 0.000 0.432 28 L N -0.636 120.514 121.223 -0.122 0.000 2.042 28 L HA -0.244 4.096 4.340 0.000 0.000 0.210 28 L C 2.705 179.471 176.870 -0.172 0.000 1.076 28 L CA 1.285 56.011 54.840 -0.190 0.000 0.749 28 L CB -0.457 41.492 42.059 -0.182 0.000 0.893 28 L HN 0.201 nan 8.230 nan 0.000 0.432 29 R N -0.190 120.238 120.500 -0.121 0.000 2.285 29 R HA -0.125 4.215 4.340 0.000 0.000 0.213 29 R C 1.460 177.705 176.300 -0.091 0.000 1.068 29 R CA 0.732 56.769 56.100 -0.105 0.000 1.004 29 R CB -0.046 30.202 30.300 -0.087 0.000 0.873 29 R HN 0.320 nan 8.270 nan 0.000 0.467 30 D N -0.266 120.080 120.400 -0.090 0.000 2.249 30 D HA -0.081 4.559 4.640 0.000 0.000 0.205 30 D C 0.813 177.067 176.300 -0.076 0.000 0.962 30 D CA 0.865 54.822 54.000 -0.072 0.000 0.860 30 D CB 0.214 40.977 40.800 -0.062 0.000 0.955 30 D HN 0.071 nan 8.370 nan 0.000 0.505 31 E N -0.518 119.618 120.200 -0.107 0.000 2.445 31 E HA 0.271 4.621 4.350 0.000 0.000 0.189 31 E C 1.060 177.610 176.600 -0.085 0.000 1.069 31 E CA 0.117 56.456 56.400 -0.103 0.000 0.871 31 E CB 0.010 29.615 29.700 -0.157 0.000 0.991 31 E HN 0.231 nan 8.360 nan 0.000 0.481 32 G N 0.437 109.191 108.800 -0.076 0.000 2.141 32 G HA2 -0.286 3.675 3.960 0.000 0.000 0.242 32 G HA3 -0.286 3.675 3.960 0.000 0.000 0.242 32 G C 0.241 175.105 174.900 -0.060 0.000 0.982 32 G CA -0.013 45.055 45.100 -0.053 0.000 0.662 32 G HN 0.286 nan 8.290 nan 0.000 0.527 33 I N 1.089 121.596 120.570 -0.106 0.000 2.416 33 I HA 0.191 4.361 4.170 0.000 0.000 0.288 33 I C 0.807 176.866 176.117 -0.097 0.000 1.051 33 I CA -0.093 61.143 61.300 -0.107 0.000 1.375 33 I CB 1.032 38.896 38.000 -0.226 0.000 1.407 33 I HN 0.128 nan 8.210 nan 0.000 0.516 34 Q N 7.187 126.944 119.800 -0.072 0.000 2.337 34 Q HA 0.484 4.824 4.340 0.000 0.000 0.255 34 Q C -0.876 175.030 176.000 -0.156 0.000 0.997 34 Q CA 0.012 55.731 55.803 -0.140 0.000 0.925 34 Q CB 1.129 29.801 28.738 -0.110 0.000 1.212 34 Q HN 0.536 nan 8.270 nan 0.000 0.436 35 I N 3.268 123.711 120.570 -0.211 0.000 2.493 35 I HA 0.242 4.413 4.170 0.000 0.000 0.279 35 I C -0.342 175.667 176.117 -0.180 0.000 1.045 35 I CA -0.763 60.455 61.300 -0.135 0.000 1.106 35 I CB 0.840 38.798 38.000 -0.070 0.000 1.216 35 I HN 0.507 nan 8.210 nan 0.000 0.459 36 H N 5.027 124.099 119.070 0.004 0.000 2.582 36 H HA 0.480 5.036 4.556 0.000 0.000 0.345 36 H C -0.457 174.859 175.328 -0.021 0.000 1.104 36 H CA -0.236 55.809 56.048 -0.004 0.000 1.390 36 H CB 2.329 32.097 29.762 0.009 0.000 1.461 36 H HN 0.210 nan 8.280 nan 0.000 0.551 37 V N 4.639 124.599 119.914 0.076 0.000 2.588 37 V HA 0.409 4.529 4.120 0.000 0.000 0.304 37 V C 0.043 176.089 176.094 -0.080 0.000 1.042 37 V CA -0.876 61.421 62.300 -0.006 0.000 0.877 37 V CB 1.978 33.790 31.823 -0.018 0.000 0.996 37 V HN 0.668 nan 8.190 nan 0.000 0.425 38 R N 2.281 122.672 120.500 -0.182 0.000 2.725 38 R HA 0.776 5.116 4.340 0.000 0.000 0.277 38 R C -1.310 174.778 176.300 -0.353 0.000 0.987 38 R CA -0.696 55.140 56.100 -0.440 0.000 0.901 38 R CB 2.486 32.250 30.300 -0.893 0.000 1.207 38 R HN 0.626 nan 8.270 nan 0.000 0.463 39 V N 0.039 119.756 119.914 -0.329 0.000 2.656 39 V HA 0.650 4.770 4.120 0.000 0.000 0.307 39 V C -0.030 176.052 176.094 -0.020 0.000 1.051 39 V CA -0.390 61.838 62.300 -0.120 0.000 0.893 39 V CB 1.997 33.804 31.823 -0.028 0.000 0.999 39 V HN 0.915 nan 8.190 nan 0.000 0.426 40 T N 2.434 117.035 114.554 0.078 0.000 2.913 40 T HA 0.415 4.765 4.350 0.000 0.000 0.287 40 T C -0.096 174.754 174.700 0.251 0.000 1.008 40 T CA 0.007 62.230 62.100 0.205 0.000 1.067 40 T CB 1.656 70.621 68.868 0.161 0.000 0.996 40 T HN 1.052 nan 8.240 nan 0.000 0.513 41 W N 1.434 122.781 121.300 0.078 0.000 2.942 41 W HA 0.305 4.965 4.660 0.000 0.000 0.260 41 W C 0.317 176.863 176.519 0.045 0.000 1.101 41 W CA -0.090 57.286 57.345 0.053 0.000 1.436 41 W CB 0.646 30.138 29.460 0.054 0.000 0.883 41 W HN 1.027 nan 8.180 nan 0.000 0.646 42 E N -0.621 119.624 120.200 0.075 0.000 2.449 42 E HA 0.302 4.652 4.350 0.000 0.000 0.278 42 E C -1.099 175.514 176.600 0.021 0.000 1.059 42 E CA -1.055 55.306 56.400 -0.065 0.000 0.854 42 E CB 0.968 30.644 29.700 -0.039 0.000 1.465 42 E HN -0.227 nan 8.360 nan 0.000 0.462 43 K N -0.039 120.356 120.400 -0.009 0.000 2.412 43 K HA 0.361 4.681 4.320 0.000 0.000 0.281 43 K C 0.556 177.177 176.600 0.035 0.000 1.027 43 K CA 1.116 57.410 56.287 0.012 0.000 0.989 43 K CB 0.751 33.249 32.500 -0.003 0.000 0.935 43 K HN 0.848 nan 8.250 nan 0.000 0.475 44 G N 2.854 111.676 108.800 0.038 0.000 2.278 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.210 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.210 44 G C 0.574 175.489 174.900 0.026 0.000 1.000 44 G CA 0.002 45.119 45.100 0.028 0.000 0.635 44 G HN 0.644 nan 8.290 nan 0.000 0.495 45 D N 1.344 121.787 120.400 0.072 0.000 2.097 45 D HA 0.124 4.764 4.640 0.000 0.000 0.197 45 D C 2.764 179.130 176.300 0.110 0.000 0.984 45 D CA 1.697 55.752 54.000 0.091 0.000 0.826 45 D CB -0.703 40.256 40.800 0.264 0.000 0.973 45 D HN 0.661 nan 8.370 nan 0.000 0.460 46 A N 1.139 124.051 122.820 0.153 0.000 1.903 46 A HA -0.332 3.988 4.320 0.000 0.000 0.219 46 A C 2.198 179.835 177.584 0.090 0.000 1.191 46 A CA 2.543 54.674 52.037 0.158 0.000 0.638 46 A CB -0.903 18.155 19.000 0.097 0.000 0.823 46 A HN 0.214 nan 8.150 nan 0.000 0.451 47 Q N -0.215 119.603 119.800 0.029 0.000 2.077 47 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 47 Q C 2.194 178.163 176.000 -0.052 0.000 0.989 47 Q CA 2.421 58.221 55.803 -0.005 0.000 0.853 47 Q CB -0.369 28.361 28.738 -0.014 0.000 0.907 47 Q HN 0.656 nan 8.270 nan 0.000 0.418 48 R N -1.351 119.066 120.500 -0.139 0.000 2.083 48 R HA -0.190 4.150 4.340 0.000 0.000 0.237 48 R C 1.951 178.063 176.300 -0.312 0.000 1.137 48 R CA 1.912 57.843 56.100 -0.283 0.000 0.951 48 R CB -0.368 29.650 30.300 -0.469 0.000 0.851 48 R HN 0.468 nan 8.270 nan 0.000 0.434 49 Y N -0.978 119.329 120.300 0.012 0.000 2.516 49 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 49 Y C 2.110 178.010 175.900 0.001 0.000 1.131 49 Y CA 0.227 58.331 58.100 0.007 0.000 1.281 49 Y CB 0.275 38.746 38.460 0.018 0.000 1.013 49 Y HN -0.090 nan 8.280 nan 0.000 0.554 50 V N -0.055 119.921 119.914 0.104 0.000 2.379 50 V HA -0.235 3.885 4.120 0.000 0.000 0.245 50 V C 1.704 177.817 176.094 0.031 0.000 1.044 50 V CA 1.828 64.167 62.300 0.066 0.000 1.036 50 V CB -0.363 31.486 31.823 0.044 0.000 0.664 50 V HN 0.390 nan 8.190 nan 0.000 0.453 51 D N -0.165 120.237 120.400 0.003 0.000 2.117 51 D HA -0.214 4.426 4.640 0.000 0.000 0.197 51 D C 2.128 178.421 176.300 -0.011 0.000 0.987 51 D CA 1.613 55.604 54.000 -0.014 0.000 0.829 51 D CB -0.099 40.679 40.800 -0.038 0.000 0.961 51 D HN 0.606 nan 8.370 nan 0.000 0.460 52 E N 0.816 121.013 120.200 -0.006 0.000 2.110 52 E HA -0.156 4.194 4.350 0.000 0.000 0.193 52 E C 2.030 178.623 176.600 -0.011 0.000 0.988 52 E CA 0.989 57.387 56.400 -0.002 0.000 0.804 52 E CB 0.021 29.745 29.700 0.041 0.000 0.745 52 E HN 0.136 nan 8.360 nan 0.000 0.458 53 A N 1.526 124.357 122.820 0.017 0.000 1.892 53 A HA -0.250 4.070 4.320 0.000 0.000 0.218 53 A C 2.198 179.783 177.584 0.001 0.000 1.188 53 A CA 1.852 53.894 52.037 0.009 0.000 0.631 53 A CB -0.585 18.442 19.000 0.044 0.000 0.822 53 A HN 0.237 nan 8.150 nan 0.000 0.447 54 R N -0.922 119.581 120.500 0.005 0.000 2.070 54 R HA -0.100 4.240 4.340 0.000 0.000 0.233 54 R C 2.514 178.812 176.300 -0.004 0.000 1.137 54 R CA 1.553 57.656 56.100 0.004 0.000 0.945 54 R CB -0.372 29.929 30.300 0.002 0.000 0.845 54 R HN 0.486 nan 8.270 nan 0.000 0.430 55 R N 0.705 121.198 120.500 -0.012 0.000 2.103 55 R HA -0.129 4.211 4.340 0.000 0.000 0.242 55 R C 2.252 178.540 176.300 -0.021 0.000 1.142 55 R CA 1.300 57.390 56.100 -0.016 0.000 0.960 55 R CB -0.467 29.820 30.300 -0.021 0.000 0.858 55 R HN 0.258 nan 8.270 nan 0.000 0.439 56 L N -0.222 120.976 121.223 -0.041 0.000 2.465 56 L HA 0.032 4.372 4.340 0.000 0.000 0.224 56 L C 1.210 178.079 176.870 -0.002 0.000 1.145 56 L CA 0.654 55.462 54.840 -0.054 0.000 0.834 56 L CB -0.352 41.604 42.059 -0.172 0.000 0.944 56 L HN 0.477 nan 8.230 nan 0.000 0.451 57 G N 0.908 109.712 108.800 0.006 0.000 2.198 57 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 57 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 57 G C 0.382 175.307 174.900 0.041 0.000 1.025 57 G CA 0.336 45.449 45.100 0.023 0.000 0.769 57 G HN 0.294 nan 8.290 nan 0.000 0.507 58 V N -3.213 116.732 119.914 0.050 0.000 3.051 58 V HA 0.547 4.667 4.120 0.000 0.000 0.306 58 V C 1.181 177.310 176.094 0.058 0.000 1.083 58 V CA 0.616 62.962 62.300 0.077 0.000 1.104 58 V CB 1.292 33.179 31.823 0.107 0.000 1.027 58 V HN 0.335 nan 8.190 nan 0.000 0.483 59 E N 0.880 121.117 120.200 0.061 0.000 2.447 59 E HA 0.164 4.514 4.350 0.000 0.000 0.195 59 E C -0.095 176.533 176.600 0.047 0.000 1.028 59 E CA 0.523 56.951 56.400 0.046 0.000 0.876 59 E CB 0.559 30.283 29.700 0.041 0.000 0.885 59 E HN 0.906 nan 8.360 nan 0.000 0.500 60 T N 0.448 115.037 114.554 0.059 0.000 2.971 60 T HA 0.309 4.659 4.350 0.000 0.000 0.304 60 T C -0.795 173.943 174.700 0.065 0.000 1.038 60 T CA -0.555 61.580 62.100 0.057 0.000 1.007 60 T CB 2.523 71.427 68.868 0.060 0.000 1.055 60 T HN -0.255 nan 8.240 nan 0.000 0.451 61 V N 4.306 124.254 119.914 0.057 0.000 2.313 61 V HA 0.430 4.550 4.120 0.000 0.000 0.278 61 V C -0.168 175.959 176.094 0.056 0.000 1.017 61 V CA -0.697 61.639 62.300 0.060 0.000 0.823 61 V CB 0.691 32.547 31.823 0.055 0.000 1.010 61 V HN 0.777 nan 8.190 nan 0.000 0.443 62 I N 4.368 124.973 120.570 0.057 0.000 2.371 62 I HA 0.499 4.669 4.170 0.000 0.000 0.290 62 I C 0.788 176.934 176.117 0.049 0.000 1.028 62 I CA -0.095 61.237 61.300 0.053 0.000 1.345 62 I CB 1.390 39.421 38.000 0.052 0.000 1.407 62 I HN 0.613 nan 8.210 nan 0.000 0.501 63 A N 5.369 128.219 122.820 0.050 0.000 2.279 63 A HA 0.600 4.920 4.320 0.000 0.000 0.306 63 A C 0.474 178.085 177.584 0.044 0.000 1.300 63 A CA -0.382 51.683 52.037 0.045 0.000 0.925 63 A CB 0.049 19.075 19.000 0.043 0.000 1.152 63 A HN 0.880 nan 8.150 nan 0.000 0.544 64 G N 1.671 110.493 108.800 0.036 0.000 2.504 64 G HA2 0.622 4.582 3.960 0.000 0.000 0.326 64 G HA3 0.622 4.582 3.960 0.000 0.000 0.326 64 G C 0.247 175.165 174.900 0.030 0.000 1.073 64 G CA 0.292 45.411 45.100 0.032 0.000 1.030 64 G HN 1.658 nan 8.290 nan 0.000 0.448 65 G N 0.631 109.451 108.800 0.033 0.000 2.368 65 G HA2 0.565 4.525 3.960 0.000 0.000 0.269 65 G HA3 0.565 4.525 3.960 0.000 0.000 0.269 65 G C 0.190 175.110 174.900 0.034 0.000 1.291 65 G CA 0.109 45.227 45.100 0.029 0.000 0.903 65 G HN 1.030 nan 8.290 nan 0.000 0.483 66 G N -1.202 107.615 108.800 0.027 0.000 2.525 66 G HA2 0.448 4.408 3.960 0.000 0.000 0.287 66 G HA3 0.448 4.408 3.960 0.000 0.000 0.287 66 G C 0.510 175.430 174.900 0.035 0.000 1.350 66 G CA 0.739 45.858 45.100 0.031 0.000 1.039 66 G HN 0.446 nan 8.290 nan 0.000 0.513 67 D N -0.210 120.213 120.400 0.037 0.000 2.182 67 D HA -0.118 4.522 4.640 0.000 0.000 0.201 67 D C 2.438 178.740 176.300 0.003 0.000 0.986 67 D CA 1.474 55.492 54.000 0.031 0.000 0.847 67 D CB -0.363 40.460 40.800 0.040 0.000 0.942 67 D HN 0.418 nan 8.370 nan 0.000 0.467 68 G N 0.287 109.089 108.800 0.003 0.000 2.402 68 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 68 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 68 G C 1.724 176.625 174.900 0.001 0.000 1.162 68 G CA 1.172 46.271 45.100 -0.002 0.000 0.777 68 G HN 0.220 nan 8.290 nan 0.000 0.539 69 T N 1.156 115.715 114.554 0.008 0.000 2.857 69 T HA 0.045 4.395 4.350 0.000 0.000 0.266 69 T C 2.381 177.088 174.700 0.012 0.000 1.048 69 T CA 0.582 62.692 62.100 0.017 0.000 1.139 69 T CB -0.068 68.815 68.868 0.024 0.000 0.874 69 T HN 0.223 nan 8.240 nan 0.000 0.455 70 I N 1.623 122.195 120.570 0.003 0.000 2.226 70 I HA -0.178 3.992 4.170 0.000 0.000 0.245 70 I C 2.743 178.828 176.117 -0.053 0.000 1.100 70 I CA 0.928 62.217 61.300 -0.019 0.000 1.374 70 I CB -0.345 37.635 38.000 -0.033 0.000 1.057 70 I HN 0.256 nan 8.210 nan 0.000 0.413 71 N N 0.901 119.570 118.700 -0.053 0.000 2.084 71 N HA -0.253 4.487 4.740 0.000 0.000 0.190 71 N C 1.856 177.355 175.510 -0.018 0.000 1.030 71 N CA 1.642 54.664 53.050 -0.046 0.000 0.849 71 N CB -0.001 38.477 38.487 -0.015 0.000 1.012 71 N HN 0.401 nan 8.380 nan 0.000 0.423 72 E N -0.013 120.187 120.200 -0.001 0.000 2.077 72 E HA -0.110 4.240 4.350 0.000 0.000 0.193 72 E C 2.021 178.630 176.600 0.014 0.000 0.989 72 E CA 0.874 57.281 56.400 0.011 0.000 0.800 72 E CB 0.220 29.933 29.700 0.022 0.000 0.746 72 E HN 0.111 nan 8.360 nan 0.000 0.452 73 V N 0.235 120.158 119.914 0.015 0.000 2.270 73 V HA -0.237 3.883 4.120 0.000 0.000 0.245 73 V C 2.369 178.466 176.094 0.004 0.000 1.043 73 V CA 1.872 64.185 62.300 0.022 0.000 1.014 73 V CB -0.573 31.267 31.823 0.029 0.000 0.645 73 V HN 0.237 nan 8.190 nan 0.000 0.447 74 S N -0.112 115.577 115.700 -0.018 0.000 2.365 74 S HA -0.251 4.219 4.470 0.000 0.000 0.225 74 S C 2.092 176.674 174.600 -0.030 0.000 1.039 74 S CA 2.171 60.350 58.200 -0.035 0.000 1.033 74 S CB -0.520 62.631 63.200 -0.081 0.000 0.887 74 S HN 0.716 nan 8.310 nan 0.000 0.447 75 T N 2.228 116.767 114.554 -0.026 0.000 2.665 75 T HA -0.128 4.222 4.350 0.000 0.000 0.268 75 T C 2.044 176.738 174.700 -0.010 0.000 1.035 75 T CA 1.399 63.488 62.100 -0.018 0.000 1.151 75 T CB -0.523 68.342 68.868 -0.005 0.000 0.862 75 T HN 0.490 nan 8.240 nan 0.000 0.438 76 A N 0.653 123.472 122.820 -0.002 0.000 2.067 76 A HA 0.085 4.405 4.320 0.000 0.000 0.219 76 A C 2.099 179.683 177.584 0.001 0.000 1.158 76 A CA 0.836 52.874 52.037 0.002 0.000 0.661 76 A CB -0.522 18.484 19.000 0.011 0.000 0.801 76 A HN 0.336 nan 8.150 nan 0.000 0.452 77 L N -0.045 121.178 121.223 0.000 0.000 2.240 77 L HA 0.020 4.360 4.340 0.000 0.000 0.211 77 L C 2.129 178.995 176.870 -0.005 0.000 1.106 77 L CA 1.367 56.207 54.840 0.001 0.000 0.793 77 L CB -0.436 41.625 42.059 0.003 0.000 0.927 77 L HN 0.671 nan 8.230 nan 0.000 0.446 78 I N -3.869 116.694 120.570 -0.013 0.000 3.728 78 I HA 0.076 4.246 4.170 0.000 0.000 0.307 78 I C 0.394 176.503 176.117 -0.013 0.000 1.276 78 I CA -0.247 61.043 61.300 -0.016 0.000 1.285 78 I CB -0.294 37.689 38.000 -0.027 0.000 1.038 78 I HN -0.022 nan 8.210 nan 0.000 0.445 79 Q N 2.799 122.592 119.800 -0.010 0.000 2.269 79 Q HA 0.119 4.459 4.340 0.000 0.000 0.300 79 Q C 0.120 176.115 176.000 -0.008 0.000 1.070 79 Q CA 0.314 56.112 55.803 -0.009 0.000 0.957 79 Q CB 1.033 29.767 28.738 -0.007 0.000 1.131 79 Q HN 0.342 nan 8.270 nan 0.000 0.377 80 I N 4.508 125.072 120.570 -0.009 0.000 2.664 80 I HA -0.054 4.116 4.170 0.000 0.000 0.284 80 I C 1.032 177.144 176.117 -0.008 0.000 1.154 80 I CA 0.868 62.163 61.300 -0.009 0.000 1.402 80 I CB -0.525 37.469 38.000 -0.010 0.000 1.395 80 I HN 0.377 nan 8.210 nan 0.000 0.545 81 R N 4.309 124.805 120.500 -0.006 0.000 3.080 81 R HA 0.490 4.830 4.340 0.000 0.000 0.248 81 R C -1.094 175.203 176.300 -0.005 0.000 1.324 81 R CA -0.935 55.161 56.100 -0.006 0.000 1.036 81 R CB 0.688 30.985 30.300 -0.005 0.000 1.360 81 R HN 0.346 nan 8.270 nan 0.000 0.479 82 D N -0.124 120.273 120.400 -0.004 0.000 2.193 82 D HA 0.565 5.205 4.640 0.000 0.000 0.244 82 D C 0.473 176.772 176.300 -0.002 0.000 1.064 82 D CA 0.389 54.387 54.000 -0.003 0.000 0.845 82 D CB 1.384 42.182 40.800 -0.004 0.000 1.148 82 D HN 0.717 nan 8.370 nan 0.000 0.464 83 G N 0.072 108.872 108.800 -0.001 0.000 2.712 83 G HA2 -0.094 3.866 3.960 0.000 0.000 0.683 83 G HA3 -0.094 3.866 3.960 0.000 0.000 0.683 83 G C -0.707 174.195 174.900 0.002 0.000 1.320 83 G CA -0.883 44.218 45.100 0.001 0.000 0.847 83 G HN 0.467 nan 8.290 nan 0.000 0.553 84 V N 1.386 121.302 119.914 0.004 0.000 2.455 84 V HA 0.547 4.667 4.120 0.000 0.000 0.273 84 V C 1.384 177.482 176.094 0.007 0.000 1.045 84 V CA 0.265 62.568 62.300 0.005 0.000 0.976 84 V CB 0.548 32.375 31.823 0.007 0.000 0.993 84 V HN 1.985 nan 8.190 nan 0.000 0.475 85 A N 7.818 130.642 122.820 0.007 0.000 2.483 85 A HA 0.527 4.847 4.320 0.000 0.000 0.238 85 A C -1.986 175.607 177.584 0.014 0.000 1.070 85 A CA -0.803 51.239 52.037 0.009 0.000 0.770 85 A CB -0.332 18.672 19.000 0.006 0.000 1.008 85 A HN 0.728 nan 8.150 nan 0.000 0.497 86 P HA 0.398 nan 4.420 nan 0.000 0.272 86 P C -0.242 177.073 177.300 0.025 0.000 1.240 86 P CA -0.024 63.091 63.100 0.025 0.000 0.791 86 P CB 0.632 32.351 31.700 0.033 0.000 0.978 87 A N 1.223 124.060 122.820 0.028 0.000 2.304 87 A HA 0.468 4.788 4.320 0.000 0.000 0.271 87 A C -0.513 177.092 177.584 0.035 0.000 1.091 87 A CA -0.325 51.729 52.037 0.028 0.000 0.812 87 A CB -0.196 18.820 19.000 0.027 0.000 1.056 87 A HN 0.574 nan 8.150 nan 0.000 0.489 88 L N 1.499 122.744 121.223 0.037 0.000 2.292 88 L HA 0.683 5.023 4.340 0.000 0.000 0.284 88 L C 0.401 177.304 176.870 0.055 0.000 1.065 88 L CA 0.363 55.230 54.840 0.044 0.000 0.806 88 L CB 1.011 43.095 42.059 0.041 0.000 1.175 88 L HN 0.700 nan 8.230 nan 0.000 0.431 89 G N 5.488 114.323 108.800 0.058 0.000 2.448 89 G HA2 0.639 4.599 3.960 0.000 0.000 0.324 89 G HA3 0.639 4.599 3.960 0.000 0.000 0.324 89 G C -1.540 173.402 174.900 0.070 0.000 1.203 89 G CA -0.726 44.411 45.100 0.062 0.000 0.954 89 G HN 0.651 nan 8.290 nan 0.000 0.480 90 L N 1.285 122.553 121.223 0.075 0.000 2.333 90 L HA 0.519 4.859 4.340 0.000 0.000 0.280 90 L C -0.976 175.933 176.870 0.065 0.000 1.004 90 L CA -0.895 53.995 54.840 0.084 0.000 0.820 90 L CB 2.141 44.269 42.059 0.116 0.000 1.247 90 L HN 0.320 nan 8.230 nan 0.000 0.416 91 L N 6.642 127.900 121.223 0.059 0.000 2.454 91 L HA 0.501 4.841 4.340 0.000 0.000 0.258 91 L C -2.387 174.510 176.870 0.045 0.000 1.025 91 L CA -1.681 53.187 54.840 0.047 0.000 0.901 91 L CB 1.357 43.440 42.059 0.040 0.000 1.210 91 L HN 0.230 nan 8.230 nan 0.000 0.457 92 P HA 0.088 nan 4.420 nan 0.000 0.264 92 P C -0.046 177.274 177.300 0.033 0.000 1.229 92 P CA 0.293 63.419 63.100 0.043 0.000 0.780 92 P CB 0.832 32.556 31.700 0.039 0.000 0.808 93 L N 2.147 123.389 121.223 0.031 0.000 3.227 93 L HA 0.271 4.611 4.340 0.000 0.000 0.287 93 L C 1.529 178.413 176.870 0.023 0.000 1.161 93 L CA -0.055 54.800 54.840 0.025 0.000 1.048 93 L CB 0.213 42.286 42.059 0.023 0.000 1.541 93 L HN 0.365 nan 8.230 nan 0.000 0.590 94 G N -0.181 108.634 108.800 0.024 0.000 2.611 94 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 94 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 94 G C 0.732 175.643 174.900 0.019 0.000 1.305 94 G CA 0.225 45.337 45.100 0.020 0.000 1.010 94 G HN -0.103 nan 8.290 nan 0.000 0.509 95 T N 0.405 114.968 114.554 0.015 0.000 2.894 95 T HA 0.199 4.549 4.350 0.000 0.000 0.258 95 T C 1.442 176.149 174.700 0.013 0.000 1.043 95 T CA 1.110 63.219 62.100 0.016 0.000 1.141 95 T CB -0.126 68.752 68.868 0.017 0.000 0.873 95 T HN 0.698 nan 8.240 nan 0.000 0.449 96 A N 2.525 125.350 122.820 0.010 0.000 2.343 96 A HA 0.435 4.755 4.320 0.000 0.000 0.305 96 A C 0.281 177.882 177.584 0.028 0.000 1.308 96 A CA -0.471 51.572 52.037 0.009 0.000 0.949 96 A CB -0.052 18.948 19.000 -0.000 0.000 1.148 96 A HN 0.294 nan 8.150 nan 0.000 0.545 97 N N 2.290 121.009 118.700 0.031 0.000 2.497 97 N HA 0.028 4.768 4.740 0.000 0.000 0.284 97 N C -0.253 175.291 175.510 0.057 0.000 1.459 97 N CA -0.246 52.834 53.050 0.050 0.000 0.899 97 N CB 0.773 39.282 38.487 0.037 0.000 1.316 97 N HN 0.624 nan 8.380 nan 0.000 0.500 98 D N 0.641 121.078 120.400 0.063 0.000 2.103 98 D HA -0.185 4.455 4.640 0.000 0.000 0.190 98 D C 1.532 177.888 176.300 0.093 0.000 0.997 98 D CA 1.196 55.233 54.000 0.063 0.000 0.833 98 D CB -0.059 40.779 40.800 0.064 0.000 0.961 98 D HN 0.210 nan 8.370 nan 0.000 0.447 99 F N 1.745 121.701 119.950 0.010 0.000 2.043 99 F HA -0.238 4.289 4.527 0.000 0.000 0.297 99 F C 2.370 178.179 175.800 0.013 0.000 1.121 99 F CA 1.861 59.871 58.000 0.018 0.000 1.199 99 F CB -0.557 38.459 39.000 0.027 0.000 0.968 99 F HN -0.059 nan 8.300 nan 0.000 0.478 100 A N -0.727 122.167 122.820 0.124 0.000 1.892 100 A HA -0.239 4.081 4.320 0.000 0.000 0.218 100 A C 2.208 179.751 177.584 -0.068 0.000 1.188 100 A CA 2.558 54.608 52.037 0.021 0.000 0.631 100 A CB -1.485 17.562 19.000 0.079 0.000 0.822 100 A HN 0.475 nan 8.150 nan 0.000 0.447 101 T N 0.441 114.971 114.554 -0.040 0.000 2.674 101 T HA -0.159 4.191 4.350 0.000 0.000 0.265 101 T C 2.377 177.020 174.700 -0.094 0.000 1.039 101 T CA 2.245 64.315 62.100 -0.050 0.000 1.150 101 T CB -0.554 68.299 68.868 -0.025 0.000 0.864 101 T HN 0.836 nan 8.240 nan 0.000 0.427 102 S N 2.068 117.694 115.700 -0.124 0.000 2.400 102 S HA -0.049 4.421 4.470 0.000 0.000 0.232 102 S C 2.211 176.682 174.600 -0.214 0.000 1.025 102 S CA 1.052 59.162 58.200 -0.151 0.000 0.993 102 S CB -0.537 62.573 63.200 -0.150 0.000 0.808 102 S HN 0.501 nan 8.310 nan 0.000 0.478 103 A N 0.815 123.443 122.820 -0.320 0.000 2.208 103 A HA 0.535 4.855 4.320 0.000 0.000 0.209 103 A C 1.695 179.183 177.584 -0.160 0.000 1.161 103 A CA 0.556 52.410 52.037 -0.305 0.000 0.782 103 A CB -1.221 17.506 19.000 -0.455 0.000 0.816 103 A HN 1.640 nan 8.150 nan 0.000 0.477 104 G N 0.340 109.069 108.800 -0.119 0.000 2.225 104 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 104 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 104 G C 0.109 174.980 174.900 -0.049 0.000 1.060 104 G CA 0.238 45.296 45.100 -0.070 0.000 0.833 104 G HN 1.328 nan 8.290 nan 0.000 0.498 105 I N -1.791 118.751 120.570 -0.046 0.000 2.395 105 I HA 0.597 4.767 4.170 0.000 0.000 0.289 105 I C -1.449 174.664 176.117 -0.008 0.000 1.023 105 I CA -2.541 58.747 61.300 -0.018 0.000 1.350 105 I CB 0.510 38.509 38.000 -0.002 0.000 1.409 105 I HN -0.122 nan 8.210 nan 0.000 0.507 106 P HA -0.079 nan 4.420 nan 0.000 0.265 106 P C 0.160 177.464 177.300 0.007 0.000 1.167 106 P CA 0.349 63.451 63.100 0.004 0.000 0.760 106 P CB 0.540 32.246 31.700 0.010 0.000 0.783 107 E N 1.860 122.064 120.200 0.005 0.000 2.051 107 E HA -0.019 4.331 4.350 0.000 0.000 0.189 107 E C 0.680 177.286 176.600 0.011 0.000 0.979 107 E CA 0.435 56.839 56.400 0.008 0.000 0.803 107 E CB -0.146 29.557 29.700 0.005 0.000 0.761 107 E HN 0.561 nan 8.360 nan 0.000 0.451 108 A N 2.063 124.889 122.820 0.010 0.000 2.553 108 A HA -0.075 4.245 4.320 0.000 0.000 0.258 108 A C 1.089 178.682 177.584 0.015 0.000 1.069 108 A CA 0.010 52.054 52.037 0.012 0.000 0.767 108 A CB -0.030 18.977 19.000 0.012 0.000 0.997 108 A HN 0.204 nan 8.150 nan 0.000 0.512 109 L N 2.702 123.933 121.223 0.015 0.000 1.978 109 L HA -0.238 4.102 4.340 0.000 0.000 0.218 109 L C 2.514 179.396 176.870 0.019 0.000 1.075 109 L CA 2.929 57.779 54.840 0.017 0.000 0.767 109 L CB -0.567 41.500 42.059 0.013 0.000 0.890 109 L HN 0.923 nan 8.230 nan 0.000 0.434 110 D N -1.010 119.400 120.400 0.017 0.000 2.182 110 D HA -0.301 4.339 4.640 0.000 0.000 0.201 110 D C 1.993 178.312 176.300 0.031 0.000 0.986 110 D CA 1.592 55.604 54.000 0.019 0.000 0.847 110 D CB -0.318 40.490 40.800 0.013 0.000 0.942 110 D HN 0.423 nan 8.370 nan 0.000 0.467 111 K N 0.099 120.516 120.400 0.028 0.000 2.296 111 K HA 0.124 4.444 4.320 0.000 0.000 0.200 111 K C 2.079 178.699 176.600 0.034 0.000 1.048 111 K CA 0.725 57.031 56.287 0.032 0.000 0.966 111 K CB 0.080 32.594 32.500 0.022 0.000 0.754 111 K HN 0.166 nan 8.250 nan 0.000 0.466 112 A N 0.578 123.417 122.820 0.032 0.000 1.975 112 A HA 0.018 4.338 4.320 0.000 0.000 0.215 112 A C 1.882 179.492 177.584 0.044 0.000 1.170 112 A CA 0.469 52.526 52.037 0.033 0.000 0.656 112 A CB -0.242 18.776 19.000 0.029 0.000 0.821 112 A HN 0.234 nan 8.150 nan 0.000 0.449 113 L N -0.454 120.797 121.223 0.048 0.000 2.056 113 L HA -0.181 4.159 4.340 0.000 0.000 0.207 113 L C 2.531 179.456 176.870 0.092 0.000 1.078 113 L CA 1.479 56.355 54.840 0.060 0.000 0.749 113 L CB -0.299 41.788 42.059 0.046 0.000 0.901 113 L HN 0.386 nan 8.230 nan 0.000 0.433 114 K N -0.420 120.041 120.400 0.103 0.000 2.032 114 K HA -0.248 4.073 4.320 0.000 0.000 0.209 114 K C 1.969 178.623 176.600 0.090 0.000 1.048 114 K CA 1.387 57.764 56.287 0.150 0.000 0.927 114 K CB -0.334 32.245 32.500 0.132 0.000 0.712 114 K HN 0.100 nan 8.250 nan 0.000 0.441 115 L N 1.139 122.395 121.223 0.055 0.000 2.017 115 L HA -0.130 4.210 4.340 0.000 0.000 0.208 115 L C 2.185 179.075 176.870 0.035 0.000 1.073 115 L CA 1.894 56.752 54.840 0.030 0.000 0.745 115 L CB -0.677 41.397 42.059 0.023 0.000 0.894 115 L HN 0.131 nan 8.230 nan 0.000 0.432 116 A N -0.976 121.874 122.820 0.051 0.000 2.070 116 A HA -0.101 4.219 4.320 0.000 0.000 0.220 116 A C 2.230 179.852 177.584 0.063 0.000 1.159 116 A CA 2.016 54.086 52.037 0.055 0.000 0.656 116 A CB -0.650 18.385 19.000 0.058 0.000 0.800 116 A HN 0.559 nan 8.150 nan 0.000 0.453 117 I N -2.030 118.591 120.570 0.086 0.000 3.039 117 I HA 0.048 4.218 4.170 0.000 0.000 0.270 117 I C 2.589 178.734 176.117 0.046 0.000 1.150 117 I CA 0.849 62.218 61.300 0.115 0.000 1.448 117 I CB 0.073 38.215 38.000 0.238 0.000 1.197 117 I HN 0.275 nan 8.210 nan 0.000 0.450 118 A N 0.634 123.441 122.820 -0.022 0.000 2.014 118 A HA 0.321 4.641 4.320 0.000 0.000 0.210 118 A C 1.608 179.124 177.584 -0.114 0.000 1.188 118 A CA 0.567 52.491 52.037 -0.189 0.000 0.731 118 A CB -0.920 17.848 19.000 -0.386 0.000 0.858 118 A HN 0.323 nan 8.150 nan 0.000 0.464 119 G N 0.477 109.246 108.800 -0.053 0.000 2.825 119 G HA2 0.179 4.139 3.960 0.000 0.000 0.241 119 G HA3 0.179 4.139 3.960 0.000 0.000 0.241 119 G C -0.185 174.696 174.900 -0.032 0.000 1.239 119 G CA -0.317 44.761 45.100 -0.035 0.000 0.859 119 G HN 0.443 nan 8.290 nan 0.000 0.598 120 N N -0.332 118.353 118.700 -0.024 0.000 2.508 120 N HA 0.503 5.243 4.740 0.000 0.000 0.285 120 N C 0.383 175.891 175.510 -0.004 0.000 1.144 120 N CA -0.042 52.998 53.050 -0.018 0.000 0.978 120 N CB 1.821 40.297 38.487 -0.018 0.000 1.180 120 N HN 0.682 nan 8.380 nan 0.000 0.484 124 I N -1.793 118.793 120.570 0.027 0.000 3.145 124 I HA 0.638 4.808 4.170 0.000 0.000 0.313 124 I C -0.568 175.559 176.117 0.016 0.000 1.122 124 I CA -0.970 60.352 61.300 0.037 0.000 0.987 124 I CB 1.947 39.995 38.000 0.080 0.000 1.236 124 I HN 0.187 nan 8.210 nan 0.000 0.453 130 N N 2.901 121.673 118.700 0.121 0.000 2.693 130 N HA -0.202 4.538 4.740 0.000 0.000 0.249 130 N C 0.561 176.111 175.510 0.066 0.000 1.119 130 N CA 1.517 54.617 53.050 0.083 0.000 0.717 130 N CB -0.604 37.879 38.487 -0.007 0.000 1.071 130 N HN 1.044 nan 8.380 nan 0.000 0.555 131 D N -2.757 117.695 120.400 0.086 0.000 3.006 131 D HA -0.268 4.372 4.640 0.000 0.000 0.208 131 D C 1.286 177.604 176.300 0.030 0.000 1.116 131 D CA 2.090 56.123 54.000 0.053 0.000 0.998 131 D CB -1.032 39.790 40.800 0.037 0.000 1.124 131 D HN 0.851 nan 8.370 nan 0.000 0.413 132 K N -0.513 119.907 120.400 0.033 0.000 2.273 132 K HA 0.141 4.461 4.320 0.000 0.000 0.206 132 K C 1.155 177.775 176.600 0.033 0.000 1.072 132 K CA 0.806 57.109 56.287 0.025 0.000 0.953 132 K CB 0.076 32.588 32.500 0.021 0.000 1.043 132 K HN 0.235 nan 8.250 nan 0.000 0.477 133 T N -1.131 113.455 114.554 0.053 0.000 2.936 133 T HA 0.622 4.972 4.350 0.000 0.000 0.282 133 T C -0.027 174.718 174.700 0.075 0.000 1.003 133 T CA -0.879 61.261 62.100 0.067 0.000 1.005 133 T CB 1.455 70.377 68.868 0.091 0.000 1.097 133 T HN 0.316 nan 8.240 nan 0.000 0.532 134 C N 0.552 119.902 119.300 0.084 0.000 3.213 134 C HA 0.961 5.421 4.460 0.000 0.000 0.319 134 C C -1.403 173.694 174.990 0.179 0.000 1.386 134 C CA -0.990 58.059 59.018 0.053 0.000 1.494 134 C CB 1.147 28.869 27.740 -0.030 0.000 1.905 134 C HN 1.086 nan 8.230 nan 0.000 0.456 135 F N -0.848 119.071 119.950 -0.052 0.000 2.654 135 F HA 0.627 5.154 4.527 0.000 0.000 0.314 135 F C -0.356 175.382 175.800 -0.103 0.000 1.116 135 F CA -1.016 56.940 58.000 -0.072 0.000 1.017 135 F CB 0.096 39.066 39.000 -0.050 0.000 1.285 135 F HN 0.344 nan 8.300 nan 0.000 0.448 136 I N -0.039 120.513 120.570 -0.029 0.000 2.731 136 I HA 0.283 4.453 4.170 0.000 0.000 0.260 136 I C 0.692 176.738 176.117 -0.118 0.000 1.138 136 I CA 0.306 61.463 61.300 -0.238 0.000 1.461 136 I CB -0.883 36.767 38.000 -0.582 0.000 1.128 136 I HN 0.662 nan 8.210 nan 0.000 0.438 140 T N -0.666 113.848 114.554 -0.067 0.000 2.993 140 T HA 0.820 5.170 4.350 0.000 0.000 0.312 140 T C -0.139 174.350 174.700 -0.352 0.000 1.115 140 T CA 0.024 62.050 62.100 -0.123 0.000 1.027 140 T CB 1.489 70.268 68.868 -0.148 0.000 1.116 140 T HN 2.142 nan 8.240 nan 0.000 0.464 141 G N -0.082 108.293 108.800 -0.707 0.000 2.574 141 G HA2 0.883 4.843 3.960 0.000 0.000 0.299 141 G HA3 0.883 4.843 3.960 0.000 0.000 0.299 141 G C -0.444 174.008 174.900 -0.746 0.000 1.298 141 G CA -0.579 43.761 45.100 -1.268 0.000 0.952 141 G HN 1.226 nan 8.290 nan 0.000 0.477 142 G N -1.197 107.173 108.800 -0.717 0.000 2.600 142 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 142 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 142 G C -1.920 172.646 174.900 -0.555 0.000 1.408 142 G CA -0.771 44.064 45.100 -0.441 0.000 0.782 142 G HN 0.471 nan 8.290 nan 0.000 0.482 143 F N 0.415 120.300 119.950 -0.109 0.000 2.482 143 F HA 0.779 5.306 4.527 0.000 0.000 0.331 143 F C 0.841 176.611 175.800 -0.050 0.000 1.115 143 F CA 0.281 58.246 58.000 -0.058 0.000 0.955 143 F CB 1.924 40.918 39.000 -0.009 0.000 1.136 143 F HN 1.305 nan 8.300 nan 0.000 0.452 162 V N 0.570 120.484 119.914 -0.000 0.000 3.461 162 V HA 0.025 4.145 4.120 0.000 0.000 0.267 162 V C 2.660 178.764 176.094 0.017 0.000 1.186 162 V CA 1.785 64.104 62.300 0.032 0.000 1.154 162 V CB 0.353 32.189 31.823 0.022 0.000 0.802 162 V HN 0.753 nan 8.190 nan 0.000 0.474 163 S N 0.103 115.775 115.700 -0.046 0.000 2.399 163 S HA -0.256 4.214 4.470 0.000 0.000 0.231 163 S C 1.915 176.371 174.600 -0.240 0.000 1.022 163 S CA 1.377 59.472 58.200 -0.174 0.000 0.983 163 S CB -0.480 62.549 63.200 -0.285 0.000 0.803 163 S HN 0.694 nan 8.310 nan 0.000 0.480 164 Y N 1.157 121.312 120.300 -0.243 0.000 2.425 164 Y HA -0.116 4.434 4.550 0.000 0.000 0.285 164 Y C 1.742 177.597 175.900 -0.075 0.000 1.170 164 Y CA 1.284 59.287 58.100 -0.162 0.000 1.304 164 Y CB -0.244 38.163 38.460 -0.088 0.000 0.972 164 Y HN 0.356 nan 8.280 nan 0.000 0.558 165 L N -0.625 120.573 121.223 -0.042 0.000 2.221 165 L HA 0.047 4.387 4.340 0.000 0.000 0.202 165 L C 2.031 178.861 176.870 -0.066 0.000 1.074 165 L CA 1.238 56.035 54.840 -0.072 0.000 0.795 165 L CB -0.432 41.640 42.059 0.022 0.000 0.960 165 L HN 0.171 nan 8.230 nan 0.000 0.458 166 I N -1.058 119.507 120.570 -0.009 0.000 2.493 166 I HA -0.274 3.896 4.170 0.000 0.000 0.254 166 I C 1.992 178.187 176.117 0.130 0.000 1.160 166 I CA 1.211 62.541 61.300 0.050 0.000 1.445 166 I CB -0.454 37.616 38.000 0.116 0.000 1.086 166 I HN 0.391 nan 8.210 nan 0.000 0.433 167 H N -0.231 118.776 119.070 -0.105 0.000 2.465 167 H HA 0.088 4.644 4.556 0.000 0.000 0.289 167 H C 2.379 177.607 175.328 -0.167 0.000 1.022 167 H CA 0.557 56.537 56.048 -0.113 0.000 1.340 167 H CB 0.101 29.818 29.762 -0.074 0.000 1.437 167 H HN 0.356 nan 8.280 nan 0.000 0.539 168 G N 0.930 109.655 108.800 -0.125 0.000 2.598 168 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 168 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 168 G C 0.620 175.434 174.900 -0.144 0.000 1.131 168 G CA 0.178 45.145 45.100 -0.221 0.000 0.785 168 G HN 0.037 nan 8.290 nan 0.000 0.539 174 T N 1.516 116.107 114.554 0.062 0.000 3.150 174 T HA 0.625 4.975 4.350 0.000 0.000 0.383 174 T C 0.703 175.422 174.700 0.033 0.000 1.313 174 T CA -0.587 61.547 62.100 0.058 0.000 1.235 174 T CB 0.193 69.093 68.868 0.053 0.000 1.088 174 T HN 0.123 nan 8.240 nan 0.000 0.556 175 L N 2.160 123.398 121.223 0.025 0.000 2.517 175 L HA 0.310 4.650 4.340 0.000 0.000 0.294 175 L C 0.596 177.493 176.870 0.046 0.000 1.264 175 L CA 0.333 55.191 54.840 0.031 0.000 0.839 175 L CB 0.053 42.118 42.059 0.012 0.000 1.098 175 L HN 0.640 nan 8.230 nan 0.000 0.525 176 T N 1.230 115.828 114.554 0.074 0.000 3.105 176 T HA 0.315 4.665 4.350 0.000 0.000 0.321 176 T C -2.664 172.055 174.700 0.033 0.000 1.135 176 T CA -0.788 61.341 62.100 0.048 0.000 1.053 176 T CB 2.221 71.110 68.868 0.035 0.000 1.133 176 T HN 0.394 nan 8.240 nan 0.000 0.463 177 P HA 0.388 nan 4.420 nan 0.000 0.271 177 P C -1.078 176.076 177.300 -0.244 0.000 1.220 177 P CA 0.114 63.179 63.100 -0.059 0.000 0.768 177 P CB 0.828 32.526 31.700 -0.004 0.000 0.848 178 D N 1.556 121.611 120.400 -0.575 0.000 2.732 178 D HA 0.235 4.875 4.640 0.000 0.000 0.229 178 D C -0.473 175.429 176.300 -0.662 0.000 1.152 178 D CA -0.919 52.586 54.000 -0.826 0.000 0.854 178 D CB 2.300 42.170 40.800 -1.549 0.000 1.590 178 D HN 0.167 nan 8.370 nan 0.000 0.468 179 R N 0.966 121.232 120.500 -0.390 0.000 2.679 179 R HA 0.435 4.775 4.340 0.000 0.000 0.268 179 R C -0.564 175.693 176.300 -0.072 0.000 1.044 179 R CA 0.172 56.151 56.100 -0.201 0.000 1.105 179 R CB 0.014 30.203 30.300 -0.186 0.000 0.989 179 R HN 0.610 nan 8.270 nan 0.000 0.447 180 C N 0.828 120.160 119.300 0.053 0.000 3.283 180 C HA 0.450 4.910 4.460 0.000 0.000 0.359 180 C C -1.350 173.752 174.990 0.186 0.000 1.160 180 C CA -1.113 58.021 59.018 0.193 0.000 1.232 180 C CB 1.428 29.413 27.740 0.407 0.000 1.571 180 C HN 0.899 nan 8.230 nan 0.000 0.522 181 E N 1.408 121.765 120.200 0.261 0.000 2.191 181 E HA 0.780 5.130 4.350 0.000 0.000 0.274 181 E C -0.885 175.960 176.600 0.409 0.000 0.948 181 E CA -0.524 56.050 56.400 0.289 0.000 0.802 181 E CB 2.066 31.948 29.700 0.302 0.000 1.137 181 E HN 0.658 nan 8.360 nan 0.000 0.397 182 I N 2.398 123.267 120.570 0.499 0.000 2.499 182 I HA 0.413 4.583 4.170 0.000 0.000 0.288 182 I C -0.367 176.114 176.117 0.607 0.000 1.048 182 I CA -0.671 60.951 61.300 0.537 0.000 1.062 182 I CB 1.698 40.040 38.000 0.571 0.000 1.238 182 I HN 0.278 nan 8.210 nan 0.000 0.426 183 R N 3.490 124.288 120.500 0.496 0.000 2.750 183 R HA 0.860 5.200 4.340 0.000 0.000 0.281 183 R C -0.358 176.047 176.300 0.175 0.000 0.972 183 R CA -0.813 55.535 56.100 0.413 0.000 0.912 183 R CB 2.773 33.260 30.300 0.312 0.000 1.187 183 R HN 0.856 nan 8.270 nan 0.000 0.464 184 G N 0.299 109.008 108.800 -0.152 0.000 2.682 184 G HA2 0.113 4.073 3.960 0.000 0.000 0.303 184 G HA3 0.113 4.073 3.960 0.000 0.000 0.303 184 G C -1.514 172.880 174.900 -0.843 0.000 1.341 184 G CA -0.681 43.747 45.100 -1.119 0.000 0.784 184 G HN 0.516 nan 8.290 nan 0.000 0.497 185 E N 0.257 119.905 120.200 -0.920 0.000 2.328 185 E HA 0.125 4.475 4.350 0.000 0.000 0.265 185 E C 0.165 176.730 176.600 -0.058 0.000 1.057 185 E CA 0.258 56.496 56.400 -0.270 0.000 0.916 185 E CB -0.457 29.126 29.700 -0.195 0.000 0.993 185 E HN 0.519 nan 8.360 nan 0.000 0.446 186 N N 2.980 121.713 118.700 0.056 0.000 2.740 186 N HA -0.258 4.482 4.740 0.000 0.000 0.248 186 N C -1.459 174.158 175.510 0.178 0.000 1.062 186 N CA 0.488 53.596 53.050 0.098 0.000 0.704 186 N CB -0.859 37.673 38.487 0.074 0.000 0.968 186 N HN 0.342 nan 8.380 nan 0.000 0.547 187 F N 0.827 120.795 119.950 0.030 0.000 2.630 187 F HA 0.375 4.902 4.527 0.000 0.000 0.325 187 F C -0.938 174.992 175.800 0.216 0.000 1.184 187 F CA -0.723 57.342 58.000 0.109 0.000 1.011 187 F CB 1.376 40.438 39.000 0.103 0.000 1.268 187 F HN 0.104 nan 8.300 nan 0.000 0.480 188 H N 5.448 124.450 119.070 -0.112 0.000 3.277 188 H HA 0.288 4.844 4.556 0.000 0.000 0.329 188 H C -2.185 173.136 175.328 -0.011 0.000 1.034 188 H CA -0.611 55.483 56.048 0.077 0.000 1.530 188 H CB 0.948 30.747 29.762 0.063 0.000 1.837 188 H HN 0.776 nan 8.280 nan 0.000 0.493 189 W N 5.561 126.927 121.300 0.110 0.000 2.950 189 W HA 0.426 5.086 4.660 0.000 0.000 0.340 189 W C -1.881 174.697 176.519 0.099 0.000 1.139 189 W CA -0.541 56.780 57.345 -0.039 0.000 1.188 189 W CB 1.941 31.396 29.460 -0.008 0.000 1.426 189 W HN 0.652 nan 8.180 nan 0.000 0.531 190 Q N 3.553 122.554 119.800 -1.333 0.000 2.353 190 Q HA 0.615 4.955 4.340 0.000 0.000 0.275 190 Q C -0.637 174.333 176.000 -1.716 0.000 1.029 190 Q CA -0.156 54.947 55.803 -1.166 0.000 0.848 190 Q CB 2.062 30.500 28.738 -0.500 0.000 1.390 190 Q HN 1.024 nan 8.270 nan 0.000 0.401 191 G N 1.925 110.018 108.800 -1.178 0.000 2.352 191 G HA2 0.084 4.044 3.960 0.000 0.000 0.283 191 G HA3 0.084 4.044 3.960 0.000 0.000 0.283 191 G C -1.884 172.923 174.900 -0.155 0.000 1.308 191 G CA -0.762 43.966 45.100 -0.619 0.000 0.892 191 G HN 0.566 nan 8.290 nan 0.000 0.504 192 D N 1.202 121.639 120.400 0.061 0.000 2.277 192 D HA 0.591 5.231 4.640 0.000 0.000 0.249 192 D C 0.423 176.889 176.300 0.277 0.000 1.134 192 D CA 0.745 54.798 54.000 0.087 0.000 0.863 192 D CB 1.593 42.395 40.800 0.005 0.000 1.143 192 D HN 0.809 nan 8.370 nan 0.000 0.458 193 A N 2.029 124.998 122.820 0.249 0.000 2.355 193 A HA 0.441 4.761 4.320 0.000 0.000 0.324 193 A C 0.301 178.015 177.584 0.217 0.000 1.117 193 A CA -0.586 51.621 52.037 0.283 0.000 0.785 193 A CB 1.431 20.654 19.000 0.373 0.000 1.254 193 A HN 0.486 nan 8.150 nan 0.000 0.453 194 L N 2.304 123.639 121.223 0.186 0.000 2.262 194 L HA 0.397 4.737 4.340 0.000 0.000 0.197 194 L C -0.056 176.898 176.870 0.141 0.000 1.073 194 L CA 1.358 56.292 54.840 0.157 0.000 0.800 194 L CB 0.396 42.519 42.059 0.106 0.000 0.987 194 L HN 0.458 nan 8.230 nan 0.000 0.470 195 V N 0.972 120.964 119.914 0.131 0.000 2.638 195 V HA 0.377 4.497 4.120 0.000 0.000 0.306 195 V C -0.591 175.579 176.094 0.125 0.000 1.052 195 V CA -0.615 61.718 62.300 0.054 0.000 0.885 195 V CB 2.068 33.848 31.823 -0.073 0.000 0.999 195 V HN -0.018 nan 8.190 nan 0.000 0.424 196 I N 3.745 124.288 120.570 -0.044 0.000 2.355 196 I HA 0.578 4.748 4.170 0.000 0.000 0.288 196 I C 0.630 176.735 176.117 -0.019 0.000 0.999 196 I CA -0.229 61.045 61.300 -0.042 0.000 1.163 196 I CB 1.743 39.689 38.000 -0.089 0.000 1.316 196 I HN 0.750 nan 8.210 nan 0.000 0.454 197 G N 7.659 116.473 108.800 0.022 0.000 2.422 197 G HA2 0.712 4.672 3.960 0.000 0.000 0.317 197 G HA3 0.712 4.672 3.960 0.000 0.000 0.317 197 G C -0.727 174.153 174.900 -0.034 0.000 1.210 197 G CA -0.330 44.788 45.100 0.029 0.000 0.930 197 G HN 0.517 nan 8.290 nan 0.000 0.468 198 I N 2.735 123.301 120.570 -0.006 0.000 2.448 198 I HA 0.436 4.606 4.170 0.000 0.000 0.281 198 I C 0.523 176.711 176.117 0.118 0.000 1.027 198 I CA -0.631 60.679 61.300 0.017 0.000 1.111 198 I CB 2.060 40.081 38.000 0.035 0.000 1.236 198 I HN 0.529 nan 8.210 nan 0.000 0.452 199 G N 2.850 111.732 108.800 0.136 0.000 2.448 199 G HA2 0.247 4.207 3.960 0.000 0.000 0.324 199 G HA3 0.247 4.207 3.960 0.000 0.000 0.324 199 G C -0.083 174.946 174.900 0.215 0.000 1.203 199 G CA -0.384 44.834 45.100 0.197 0.000 0.954 199 G HN 0.575 nan 8.290 nan 0.000 0.480 200 N N 0.337 119.191 118.700 0.257 0.000 2.482 200 N HA 0.169 4.909 4.740 0.000 0.000 0.179 200 N C 1.339 176.960 175.510 0.186 0.000 1.039 200 N CA 0.930 54.079 53.050 0.164 0.000 0.884 200 N CB 0.379 38.924 38.487 0.096 0.000 1.113 200 N HN 0.642 nan 8.380 nan 0.000 0.440 201 G N -0.760 108.187 108.800 0.245 0.000 2.583 201 G HA2 0.316 4.276 3.960 0.000 0.000 0.280 201 G HA3 0.316 4.276 3.960 0.000 0.000 0.280 201 G C 0.341 175.322 174.900 0.135 0.000 1.376 201 G CA -0.354 44.888 45.100 0.237 0.000 1.043 201 G HN 0.162 nan 8.290 nan 0.000 0.538 202 R N -1.123 119.428 120.500 0.084 0.000 2.221 202 R HA 0.143 4.483 4.340 0.000 0.000 0.195 202 R C 0.708 177.031 176.300 0.038 0.000 0.956 202 R CA 0.304 56.432 56.100 0.047 0.000 1.064 202 R CB 0.271 30.579 30.300 0.013 0.000 1.049 202 R HN 0.723 nan 8.270 nan 0.000 0.534 203 Q N 0.191 120.015 119.800 0.039 0.000 2.433 203 Q HA 0.805 5.145 4.340 0.000 0.000 0.279 203 Q C -1.399 174.617 176.000 0.028 0.000 1.105 203 Q CA -1.011 54.803 55.803 0.018 0.000 0.815 203 Q CB 2.647 31.382 28.738 -0.005 0.000 1.403 203 Q HN -0.008 nan 8.270 nan 0.000 0.435 204 A N -0.245 122.572 122.820 -0.005 0.000 2.588 204 A HA 0.741 5.061 4.320 0.000 0.000 0.290 204 A C 0.249 177.804 177.584 -0.049 0.000 1.136 204 A CA -0.313 51.715 52.037 -0.016 0.000 0.681 204 A CB 0.921 19.904 19.000 -0.027 0.000 1.282 204 A HN 1.606 nan 8.150 nan 0.000 0.421 205 G N -0.710 108.055 108.800 -0.059 0.000 2.341 205 G HA2 0.301 4.261 3.960 0.000 0.000 0.292 205 G HA3 0.301 4.261 3.960 0.000 0.000 0.292 205 G C 1.660 176.508 174.900 -0.085 0.000 1.021 205 G CA 1.430 46.479 45.100 -0.086 0.000 0.905 205 G HN 2.978 nan 8.290 nan 0.000 0.508 206 G N -1.672 107.094 108.800 -0.057 0.000 2.587 206 G HA2 0.424 4.384 3.960 0.000 0.000 0.274 206 G HA3 0.424 4.384 3.960 0.000 0.000 0.274 206 G C 1.833 176.701 174.900 -0.053 0.000 1.046 206 G CA 0.702 45.773 45.100 -0.048 0.000 1.308 206 G HN 2.575 nan 8.290 nan 0.000 0.529 207 G N -0.341 108.433 108.800 -0.044 0.000 2.212 207 G HA2 -0.165 3.795 3.960 0.000 0.000 0.266 207 G HA3 -0.165 3.795 3.960 0.000 0.000 0.266 207 G C 0.617 175.472 174.900 -0.075 0.000 0.978 207 G CA 1.267 46.336 45.100 -0.052 0.000 0.632 207 G HN 1.839 nan 8.290 nan 0.000 0.537 208 Q N 0.876 120.623 119.800 -0.089 0.000 2.307 208 Q HA 0.558 4.898 4.340 0.000 0.000 0.261 208 Q C 0.378 176.339 176.000 -0.066 0.000 1.051 208 Q CA 0.017 55.753 55.803 -0.112 0.000 0.911 208 Q CB 0.593 29.249 28.738 -0.136 0.000 1.227 208 Q HN 0.415 nan 8.270 nan 0.000 0.418 209 Q N 3.470 123.237 119.800 -0.056 0.000 2.286 209 Q HA 0.191 4.531 4.340 0.000 0.000 0.267 209 Q C -0.197 175.811 176.000 0.014 0.000 1.028 209 Q CA 0.598 56.389 55.803 -0.020 0.000 0.901 209 Q CB 0.602 29.327 28.738 -0.021 0.000 1.183 209 Q HN 0.888 nan 8.270 nan 0.000 0.392 210 L N 0.821 122.065 121.223 0.036 0.000 2.730 210 L HA 0.284 4.624 4.340 0.000 0.000 0.236 210 L C -0.080 176.824 176.870 0.056 0.000 1.061 210 L CA -0.000 54.893 54.840 0.089 0.000 0.898 210 L CB 0.948 43.063 42.059 0.093 0.000 1.270 210 L HN 0.533 nan 8.230 nan 0.000 0.500 211 C N 1.252 120.571 119.300 0.032 0.000 3.495 211 C HA 0.250 4.710 4.460 0.000 0.000 0.201 211 C C -1.134 173.865 174.990 0.014 0.000 1.408 211 C CA -0.898 58.130 59.018 0.016 0.000 1.367 211 C CB 0.261 28.019 27.740 0.030 0.000 1.845 211 C HN 0.163 nan 8.230 nan 0.000 0.500 212 P HA -0.141 nan 4.420 nan 0.000 0.224 212 P C 1.195 178.495 177.300 -0.001 0.000 1.142 212 P CA 1.726 64.826 63.100 0.000 0.000 0.778 212 P CB -0.001 31.697 31.700 -0.003 0.000 0.764 213 T N -4.187 110.368 114.554 0.001 0.000 3.014 213 T HA 0.396 4.746 4.350 0.000 0.000 0.250 213 T C 1.120 175.826 174.700 0.009 0.000 1.060 213 T CA 0.101 62.202 62.100 0.002 0.000 1.040 213 T CB -0.594 68.275 68.868 0.000 0.000 0.971 213 T HN 0.116 nan 8.240 nan 0.000 0.497 214 A N 1.569 124.400 122.820 0.018 0.000 2.609 214 A HA 0.464 4.784 4.320 0.000 0.000 0.232 214 A C -0.072 177.527 177.584 0.025 0.000 1.041 214 A CA 0.229 52.284 52.037 0.031 0.000 0.753 214 A CB -0.367 18.665 19.000 0.053 0.000 0.966 214 A HN 0.642 nan 8.150 nan 0.000 0.510 215 L N 2.453 123.694 121.223 0.029 0.000 2.408 215 L HA 0.383 4.723 4.340 0.000 0.000 0.268 215 L C 0.962 177.856 176.870 0.040 0.000 0.986 215 L CA -0.609 54.245 54.840 0.024 0.000 0.820 215 L CB 2.023 44.090 42.059 0.014 0.000 1.303 215 L HN 0.835 nan 8.230 nan 0.000 0.411 216 I N -0.315 120.286 120.570 0.051 0.000 3.680 216 I HA 0.098 4.268 4.170 0.000 0.000 0.306 216 I C 0.418 176.566 176.117 0.052 0.000 1.260 216 I CA 0.388 61.735 61.300 0.080 0.000 1.201 216 I CB -0.382 37.706 38.000 0.146 0.000 1.009 216 I HN 0.730 nan 8.210 nan 0.000 0.467 217 N N 0.752 119.470 118.700 0.031 0.000 2.545 217 N HA -0.001 4.739 4.740 0.000 0.000 0.283 217 N C -0.283 175.234 175.510 0.012 0.000 1.596 217 N CA -0.041 53.021 53.050 0.020 0.000 0.862 217 N CB -0.476 38.022 38.487 0.019 0.000 1.422 217 N HN 0.476 nan 8.380 nan 0.000 0.489 218 D N -1.542 118.864 120.400 0.011 0.000 2.441 218 D HA 0.228 4.868 4.640 0.000 0.000 0.210 218 D C 1.234 177.535 176.300 0.002 0.000 1.102 218 D CA 0.494 54.498 54.000 0.006 0.000 0.840 218 D CB -0.066 40.738 40.800 0.007 0.000 0.990 218 D HN 0.237 nan 8.370 nan 0.000 0.505 219 G N 0.217 109.017 108.800 -0.000 0.000 2.153 219 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 219 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 219 G C -0.121 174.772 174.900 -0.013 0.000 0.994 219 G CA 0.654 45.751 45.100 -0.005 0.000 0.698 219 G HN 0.405 nan 8.290 nan 0.000 0.521 220 L N -1.172 120.043 121.223 -0.014 0.000 2.279 220 L HA 0.841 5.181 4.340 0.000 0.000 0.262 220 L C 0.200 177.066 176.870 -0.006 0.000 1.019 220 L CA -1.331 53.492 54.840 -0.028 0.000 0.823 220 L CB 2.042 44.087 42.059 -0.024 0.000 1.358 220 L HN 0.005 nan 8.230 nan 0.000 0.432 221 L N 1.416 122.642 121.223 0.005 0.000 2.406 221 L HA 0.379 4.719 4.340 0.000 0.000 0.272 221 L C -0.840 176.136 176.870 0.178 0.000 0.980 221 L CA -0.783 54.118 54.840 0.102 0.000 0.831 221 L CB 1.973 44.126 42.059 0.156 0.000 1.253 221 L HN 0.491 nan 8.230 nan 0.000 0.406 222 Q N 3.276 123.148 119.800 0.121 0.000 2.304 222 Q HA 0.387 4.727 4.340 0.000 0.000 0.260 222 Q C -0.662 175.347 176.000 0.015 0.000 0.965 222 Q CA -0.381 55.465 55.803 0.071 0.000 0.898 222 Q CB 2.243 31.003 28.738 0.036 0.000 1.196 222 Q HN 0.369 nan 8.270 nan 0.000 0.402 223 L N 2.626 123.787 121.223 -0.104 0.000 2.342 223 L HA 0.670 5.010 4.340 0.000 0.000 0.271 223 L C -1.090 175.609 176.870 -0.284 0.000 1.008 223 L CA -0.509 54.115 54.840 -0.360 0.000 0.818 223 L CB 1.736 43.243 42.059 -0.921 0.000 1.296 223 L HN 0.571 nan 8.230 nan 0.000 0.427 224 R N 4.527 124.855 120.500 -0.288 0.000 2.531 224 R HA 0.622 4.962 4.340 0.000 0.000 0.293 224 R C -1.919 174.143 176.300 -0.397 0.000 1.124 224 R CA -0.288 55.605 56.100 -0.345 0.000 0.945 224 R CB 0.779 30.905 30.300 -0.290 0.000 1.195 224 R HN 0.740 nan 8.270 nan 0.000 0.433 225 I N 5.092 125.376 120.570 -0.477 0.000 2.336 225 I HA 0.384 4.555 4.170 0.000 0.000 0.292 225 I C -0.659 175.168 176.117 -0.484 0.000 0.991 225 I CA -0.698 60.356 61.300 -0.410 0.000 1.227 225 I CB 1.165 38.833 38.000 -0.553 0.000 1.366 225 I HN 0.469 nan 8.210 nan 0.000 0.466 226 F N 4.072 123.934 119.950 -0.147 0.000 2.388 226 F HA 0.368 4.895 4.527 0.000 0.000 0.358 226 F C 0.932 176.695 175.800 -0.062 0.000 1.122 226 F CA -0.574 57.371 58.000 -0.092 0.000 1.056 226 F CB 1.600 40.565 39.000 -0.060 0.000 1.155 226 F HN 0.427 nan 8.300 nan 0.000 0.461 227 T N 0.040 114.643 114.554 0.081 0.000 2.910 227 T HA 0.905 5.255 4.350 0.000 0.000 0.279 227 T C 0.347 175.109 174.700 0.102 0.000 0.989 227 T CA -0.280 61.875 62.100 0.092 0.000 0.968 227 T CB 1.494 70.408 68.868 0.077 0.000 1.135 227 T HN 1.238 nan 8.240 nan 0.000 0.562 228 G N 0.295 109.149 108.800 0.089 0.000 2.728 228 G HA2 -0.110 3.850 3.960 0.000 0.000 0.294 228 G HA3 -0.110 3.850 3.960 0.000 0.000 0.294 228 G C 0.141 175.076 174.900 0.060 0.000 1.342 228 G CA 0.085 45.226 45.100 0.069 0.000 0.866 228 G HN 0.701 nan 8.290 nan 0.000 0.534 229 E N 0.323 120.550 120.200 0.044 0.000 2.276 229 E HA 0.075 4.425 4.350 0.000 0.000 0.193 229 E C 0.904 177.522 176.600 0.030 0.000 0.983 229 E CA 0.787 57.206 56.400 0.033 0.000 0.861 229 E CB 0.216 29.930 29.700 0.024 0.000 0.817 229 E HN 0.586 nan 8.360 nan 0.000 0.485 230 E N 0.501 120.722 120.200 0.035 0.000 2.250 230 E HA 0.289 4.639 4.350 0.000 0.000 0.269 230 E C 0.693 177.311 176.600 0.030 0.000 1.018 230 E CA -0.367 56.050 56.400 0.029 0.000 0.873 230 E CB 2.094 31.812 29.700 0.030 0.000 1.134 230 E HN 0.004 nan 8.360 nan 0.000 0.403 231 L N 0.355 121.582 121.223 0.006 0.000 2.406 231 L HA 0.159 4.499 4.340 0.000 0.000 0.228 231 L C 1.431 178.286 176.870 -0.026 0.000 1.081 231 L CA 0.562 55.373 54.840 -0.048 0.000 1.089 231 L CB -0.581 41.391 42.059 -0.145 0.000 2.191 231 L HN 0.505 nan 8.230 nan 0.000 0.520 232 L N 1.972 123.206 121.223 0.019 0.000 1.997 232 L HA -0.125 4.215 4.340 0.000 0.000 0.216 232 L C -0.412 176.608 176.870 0.251 0.000 1.074 232 L CA 2.265 57.182 54.840 0.129 0.000 0.763 232 L CB -2.003 40.135 42.059 0.132 0.000 0.890 232 L HN 0.319 nan 8.230 nan 0.000 0.434 233 P HA -0.220 nan 4.420 nan 0.000 0.215 233 P C 1.417 178.829 177.300 0.187 0.000 1.153 233 P CA 2.124 65.311 63.100 0.146 0.000 0.853 233 P CB -0.023 31.708 31.700 0.051 0.000 0.788 234 A N 0.434 123.339 122.820 0.143 0.000 1.917 234 A HA -0.179 4.141 4.320 0.000 0.000 0.219 234 A C 2.484 180.163 177.584 0.157 0.000 1.182 234 A CA 1.694 53.827 52.037 0.160 0.000 0.633 234 A CB -1.698 17.436 19.000 0.224 0.000 0.819 234 A HN 0.145 nan 8.150 nan 0.000 0.448 235 L N -2.315 118.972 121.223 0.107 0.000 2.083 235 L HA -0.160 4.180 4.340 0.000 0.000 0.209 235 L C 2.091 178.925 176.870 -0.061 0.000 1.083 235 L CA 1.180 56.014 54.840 -0.010 0.000 0.752 235 L CB -0.482 41.498 42.059 -0.131 0.000 0.899 235 L HN 0.388 nan 8.230 nan 0.000 0.433 236 F N -0.345 119.608 119.950 0.005 0.000 2.811 236 F HA 0.033 4.560 4.527 0.000 0.000 0.301 236 F C 1.549 177.358 175.800 0.014 0.000 1.151 236 F CA -0.153 57.851 58.000 0.006 0.000 1.412 236 F CB -0.352 38.648 39.000 0.001 0.000 1.113 236 F HN -0.099 nan 8.300 nan 0.000 0.579 237 S N -0.157 115.641 115.700 0.163 0.000 2.593 237 S HA 0.244 4.714 4.470 0.000 0.000 0.269 237 S C 0.657 175.297 174.600 0.067 0.000 1.334 237 S CA -0.595 57.670 58.200 0.107 0.000 1.015 237 S CB 0.678 63.936 63.200 0.096 0.000 0.912 237 S HN 0.311 nan 8.310 nan 0.000 0.541 238 T N -0.239 114.347 114.554 0.052 0.000 2.828 238 T HA 0.270 4.621 4.350 0.000 0.000 0.290 238 T C 1.582 176.297 174.700 0.025 0.000 1.019 238 T CA -0.815 61.305 62.100 0.033 0.000 1.031 238 T CB 0.084 68.969 68.868 0.028 0.000 1.001 238 T HN 0.601 nan 8.240 nan 0.000 0.531 239 L N -0.509 120.723 121.223 0.015 0.000 2.265 239 L HA 0.011 4.351 4.340 0.000 0.000 0.215 239 L C 2.324 179.197 176.870 0.005 0.000 1.117 239 L CA 1.615 56.460 54.840 0.007 0.000 0.782 239 L CB -1.675 40.385 42.059 0.002 0.000 0.914 239 L HN 0.916 nan 8.230 nan 0.000 0.441 240 T N -2.990 111.570 114.554 0.009 0.000 2.851 240 T HA -0.085 4.265 4.350 0.000 0.000 0.262 240 T C 1.859 176.564 174.700 0.008 0.000 1.043 240 T CA 0.985 63.089 62.100 0.007 0.000 1.140 240 T CB -0.322 68.551 68.868 0.008 0.000 0.872 240 T HN 0.490 nan 8.240 nan 0.000 0.446 241 Q N 1.518 121.327 119.800 0.016 0.000 2.079 241 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 241 Q C 2.865 178.875 176.000 0.017 0.000 0.974 241 Q CA 1.742 57.556 55.803 0.020 0.000 0.840 241 Q CB -0.326 28.431 28.738 0.031 0.000 0.898 241 Q HN 0.787 nan 8.270 nan 0.000 0.430 242 S N 1.110 116.822 115.700 0.019 0.000 2.400 242 S HA -0.185 4.285 4.470 0.000 0.000 0.232 242 S C 1.389 175.977 174.600 -0.020 0.000 1.025 242 S CA 1.383 59.589 58.200 0.010 0.000 0.993 242 S CB -0.187 63.023 63.200 0.016 0.000 0.808 242 S HN 0.240 nan 8.310 nan 0.000 0.478 243 D N 1.457 121.847 120.400 -0.016 0.000 2.277 243 D HA 0.009 4.649 4.640 0.000 0.000 0.208 243 D C 0.888 177.176 176.300 -0.020 0.000 0.962 243 D CA 0.784 54.769 54.000 -0.024 0.000 0.865 243 D CB -0.161 40.629 40.800 -0.016 0.000 0.939 243 D HN 0.454 nan 8.370 nan 0.000 0.510 244 D N 0.081 120.475 120.400 -0.010 0.000 2.360 244 D HA -0.047 4.593 4.640 0.000 0.000 0.210 244 D C 0.546 176.842 176.300 -0.005 0.000 1.047 244 D CA -0.027 53.970 54.000 -0.006 0.000 0.854 244 D CB 0.139 40.940 40.800 0.001 0.000 0.936 244 D HN 0.006 nan 8.370 nan 0.000 0.514 245 N N 2.669 121.365 118.700 -0.007 0.000 2.416 245 N HA 0.004 4.744 4.740 0.000 0.000 0.265 245 N C -1.458 174.040 175.510 -0.020 0.000 1.195 245 N CA -1.219 51.829 53.050 -0.002 0.000 0.943 245 N CB 1.574 40.066 38.487 0.009 0.000 1.115 245 N HN -0.024 nan 8.380 nan 0.000 0.481 246 P HA -0.074 nan 4.420 nan 0.000 0.225 246 P C 0.143 177.428 177.300 -0.025 0.000 1.148 246 P CA 0.871 63.962 63.100 -0.014 0.000 0.779 246 P CB 0.480 32.181 31.700 0.003 0.000 0.780 247 N N -0.074 118.616 118.700 -0.015 0.000 2.370 247 N HA 0.142 4.883 4.740 0.000 0.000 0.198 247 N C 0.337 175.796 175.510 -0.085 0.000 1.156 247 N CA 0.266 53.306 53.050 -0.015 0.000 0.839 247 N CB 0.392 38.903 38.487 0.039 0.000 0.989 247 N HN 0.323 nan 8.380 nan 0.000 0.468 248 I N 1.673 122.155 120.570 -0.146 0.000 2.448 248 I HA 0.345 4.515 4.170 0.000 0.000 0.281 248 I C -0.589 175.361 176.117 -0.277 0.000 1.027 248 I CA -0.412 60.710 61.300 -0.295 0.000 1.111 248 I CB 1.512 39.354 38.000 -0.263 0.000 1.236 248 I HN -0.280 nan 8.210 nan 0.000 0.452 249 I N 5.420 125.779 120.570 -0.352 0.000 2.355 249 I HA 0.292 4.462 4.170 0.000 0.000 0.288 249 I C -0.631 175.347 176.117 -0.231 0.000 0.999 249 I CA -0.569 60.566 61.300 -0.276 0.000 1.163 249 I CB 1.371 39.144 38.000 -0.378 0.000 1.316 249 I HN 0.403 nan 8.210 nan 0.000 0.454 250 D N 4.471 124.794 120.400 -0.128 0.000 2.253 250 D HA 0.715 5.355 4.640 0.000 0.000 0.249 250 D C 0.126 176.454 176.300 0.047 0.000 1.049 250 D CA 0.037 53.983 54.000 -0.090 0.000 0.929 250 D CB 2.139 42.895 40.800 -0.074 0.000 1.176 250 D HN 0.714 nan 8.370 nan 0.000 0.437 251 G N -1.144 107.645 108.800 -0.018 0.000 2.677 251 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 251 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 251 G C -1.878 173.043 174.900 0.035 0.000 1.435 251 G CA -0.641 44.479 45.100 0.033 0.000 0.826 251 G HN 0.545 nan 8.290 nan 0.000 0.491 252 A N -0.416 122.459 122.820 0.091 0.000 2.488 252 A HA 0.935 5.255 4.320 0.000 0.000 0.295 252 A C -0.558 176.948 177.584 -0.131 0.000 1.045 252 A CA 0.051 52.120 52.037 0.054 0.000 0.703 252 A CB 1.679 20.691 19.000 0.020 0.000 1.271 252 A HN 2.048 nan 8.150 nan 0.000 0.400 253 S N 0.438 115.931 115.700 -0.345 0.000 2.578 253 S HA 0.600 5.070 4.470 0.000 0.000 0.272 253 S C 0.721 174.994 174.600 -0.545 0.000 1.145 253 S CA 0.444 58.252 58.200 -0.654 0.000 0.835 253 S CB 1.160 63.547 63.200 -1.355 0.000 1.104 253 S HN 2.127 nan 8.310 nan 0.000 0.458 254 A N 1.980 124.590 122.820 -0.350 0.000 2.015 254 A HA 0.262 4.582 4.320 0.000 0.000 0.219 254 A C 0.747 178.297 177.584 -0.057 0.000 1.163 254 A CA 0.980 52.960 52.037 -0.094 0.000 0.646 254 A CB -0.350 18.715 19.000 0.108 0.000 0.806 254 A HN 0.991 nan 8.150 nan 0.000 0.448 255 W N -3.926 117.135 121.300 -0.398 0.000 3.062 255 W HA 0.719 5.379 4.660 0.000 0.000 0.336 255 W C -2.071 174.072 176.519 -0.627 0.000 1.224 255 W CA -1.901 55.221 57.345 -0.372 0.000 1.159 255 W CB 0.383 29.752 29.460 -0.150 0.000 1.454 255 W HN -0.075 nan 8.180 nan 0.000 0.569 256 F N 0.912 120.933 119.950 0.120 0.000 2.628 256 F HA 0.256 4.783 4.527 0.000 0.000 0.309 256 F C -0.613 175.338 175.800 0.252 0.000 1.108 256 F CA -0.770 57.249 58.000 0.033 0.000 0.971 256 F CB 2.329 41.276 39.000 -0.088 0.000 1.279 256 F HN 0.038 nan 8.300 nan 0.000 0.441 257 D N 4.272 125.006 120.400 0.556 0.000 2.408 257 D HA 0.448 5.088 4.640 0.000 0.000 0.243 257 D C -0.795 175.761 176.300 0.426 0.000 1.075 257 D CA -0.136 54.163 54.000 0.498 0.000 0.832 257 D CB 2.366 43.470 40.800 0.507 0.000 1.162 257 D HN 0.146 nan 8.370 nan 0.000 0.515 258 I N 2.157 122.975 120.570 0.414 0.000 2.378 258 I HA 0.230 4.400 4.170 0.000 0.000 0.291 258 I C -0.211 176.192 176.117 0.477 0.000 0.992 258 I CA -0.517 61.035 61.300 0.420 0.000 1.154 258 I CB 1.326 39.561 38.000 0.391 0.000 1.315 258 I HN 0.370 nan 8.210 nan 0.000 0.448 259 H N 5.085 124.352 119.070 0.327 0.000 2.658 259 H HA 0.772 5.328 4.556 0.000 0.000 0.337 259 H C -1.262 174.235 175.328 0.282 0.000 1.009 259 H CA -0.537 55.679 56.048 0.280 0.000 1.231 259 H CB 1.691 31.578 29.762 0.208 0.000 1.508 259 H HN 0.726 nan 8.280 nan 0.000 0.517 260 A N 6.537 129.210 122.820 -0.245 0.000 2.340 260 A HA 0.397 4.717 4.320 0.000 0.000 0.297 260 A C -2.196 175.260 177.584 -0.212 0.000 1.195 260 A CA -1.725 50.270 52.037 -0.069 0.000 0.769 260 A CB 1.103 20.290 19.000 0.313 0.000 1.163 260 A HN 0.696 nan 8.150 nan 0.000 0.472 261 P HA -0.173 nan 4.420 nan 0.000 0.216 261 P C 0.024 177.390 177.300 0.110 0.000 1.154 261 P CA 1.494 64.526 63.100 -0.113 0.000 0.865 261 P CB -0.038 31.559 31.700 -0.171 0.000 0.789 262 H N -0.970 118.151 119.070 0.085 0.000 2.488 262 H HA 0.182 4.738 4.556 0.000 0.000 0.322 262 H C 0.242 175.714 175.328 0.240 0.000 1.078 262 H CA -1.175 54.959 56.048 0.143 0.000 1.260 262 H CB 0.687 30.523 29.762 0.125 0.000 1.425 262 H HN 0.031 nan 8.280 nan 0.000 0.471 263 E N 3.840 124.208 120.200 0.281 0.000 2.820 263 E HA -0.097 4.253 4.350 0.000 0.000 0.251 263 E C -0.718 175.966 176.600 0.140 0.000 0.944 263 E CA 0.103 56.624 56.400 0.202 0.000 0.955 263 E CB 0.431 30.210 29.700 0.132 0.000 0.904 263 E HN 0.406 nan 8.360 nan 0.000 0.513 264 I N 3.980 124.565 120.570 0.025 0.000 2.525 264 I HA 0.341 4.511 4.170 0.000 0.000 0.301 264 I C -0.487 175.509 176.117 -0.201 0.000 0.992 264 I CA -0.414 60.622 61.300 -0.440 0.000 1.162 264 I CB 1.663 39.207 38.000 -0.760 0.000 1.332 264 I HN 0.607 nan 8.210 nan 0.000 0.458 265 T N 3.365 117.695 114.554 -0.375 0.000 2.812 265 T HA 0.517 4.867 4.350 0.000 0.000 0.282 265 T C -0.745 173.722 174.700 -0.388 0.000 0.990 265 T CA -0.459 61.528 62.100 -0.187 0.000 0.960 265 T CB 0.708 69.514 68.868 -0.103 0.000 0.948 265 T HN 0.327 nan 8.240 nan 0.000 0.438 266 F N 2.602 122.381 119.950 -0.285 0.000 2.408 266 F HA 0.584 5.111 4.527 0.000 0.000 0.325 266 F C 0.916 176.592 175.800 -0.206 0.000 1.082 266 F CA -0.894 56.913 58.000 -0.320 0.000 1.032 266 F CB 1.384 40.126 39.000 -0.430 0.000 1.259 266 F HN 0.568 nan 8.300 nan 0.000 0.503 267 N N 2.303 120.987 118.700 -0.026 0.000 2.524 267 N HA 0.227 4.967 4.740 0.000 0.000 0.261 267 N C -1.778 173.660 175.510 -0.121 0.000 0.998 267 N CA -0.341 52.665 53.050 -0.072 0.000 0.915 267 N CB 0.772 39.192 38.487 -0.113 0.000 1.187 267 N HN 0.352 nan 8.380 nan 0.000 0.507 268 L N 3.608 124.766 121.223 -0.108 0.000 2.352 268 L HA 0.286 4.626 4.340 0.000 0.000 0.272 268 L C 0.156 176.971 176.870 -0.092 0.000 1.109 268 L CA 0.025 54.749 54.840 -0.194 0.000 0.952 268 L CB -0.414 41.608 42.059 -0.061 0.000 1.314 268 L HN 0.520 nan 8.230 nan 0.000 0.427 269 D N 3.377 123.708 120.400 -0.115 0.000 2.751 269 D HA -0.213 4.427 4.640 0.000 0.000 0.233 269 D C 1.303 177.584 176.300 -0.032 0.000 1.149 269 D CA 1.327 55.300 54.000 -0.045 0.000 0.682 269 D CB -0.614 40.188 40.800 0.004 0.000 1.068 269 D HN 0.997 nan 8.370 nan 0.000 0.429 270 G N -0.258 108.515 108.800 -0.046 0.000 2.391 270 G HA2 -0.250 3.710 3.960 0.000 0.000 0.204 270 G HA3 -0.250 3.710 3.960 0.000 0.000 0.204 270 G C 0.004 174.886 174.900 -0.029 0.000 1.012 270 G CA 0.159 45.237 45.100 -0.037 0.000 0.651 270 G HN 0.573 nan 8.290 nan 0.000 0.494 271 E N 2.494 122.683 120.200 -0.017 0.000 2.200 271 E HA 0.571 4.921 4.350 0.000 0.000 0.283 271 E C -2.633 173.970 176.600 0.004 0.000 1.015 271 E CA -2.081 54.318 56.400 -0.002 0.000 0.819 271 E CB 2.134 31.844 29.700 0.017 0.000 1.081 271 E HN 0.314 nan 8.360 nan 0.000 0.397 272 P HA 0.206 nan 4.420 nan 0.000 0.282 272 P C -1.059 176.281 177.300 0.066 0.000 1.249 272 P CA -0.640 62.471 63.100 0.019 0.000 0.806 272 P CB 1.111 32.810 31.700 -0.002 0.000 0.984 273 L N 1.635 122.930 121.223 0.120 0.000 2.543 273 L HA 0.438 4.778 4.340 0.000 0.000 0.265 273 L C -1.086 175.974 176.870 0.317 0.000 0.945 273 L CA -0.091 54.876 54.840 0.211 0.000 0.869 273 L CB 1.869 44.099 42.059 0.284 0.000 1.294 273 L HN 0.309 nan 8.230 nan 0.000 0.405 274 S N 2.020 117.880 115.700 0.268 0.000 2.638 274 S HA 1.065 5.535 4.470 0.000 0.000 0.302 274 S C -0.231 174.528 174.600 0.265 0.000 1.096 274 S CA -0.136 58.245 58.200 0.301 0.000 0.953 274 S CB 1.911 65.191 63.200 0.133 0.000 1.107 274 S HN 1.238 nan 8.310 nan 0.000 0.503 275 G N 0.194 109.170 108.800 0.293 0.000 2.343 275 G HA2 0.248 4.208 3.960 0.000 0.000 0.289 275 G HA3 0.248 4.208 3.960 0.000 0.000 0.289 275 G C -0.986 174.048 174.900 0.224 0.000 1.295 275 G CA -0.596 44.560 45.100 0.094 0.000 0.869 275 G HN 0.521 nan 8.290 nan 0.000 0.522 276 Q N -0.790 119.073 119.800 0.104 0.000 2.350 276 Q HA 0.300 4.640 4.340 0.000 0.000 0.225 276 Q C 0.067 176.198 176.000 0.219 0.000 0.878 276 Q CA 0.485 56.387 55.803 0.166 0.000 0.935 276 Q CB 1.239 30.051 28.738 0.124 0.000 1.099 276 Q HN 0.445 nan 8.270 nan 0.000 0.527 277 E N -0.037 120.204 120.200 0.068 0.000 2.256 277 E HA 0.427 4.777 4.350 0.000 0.000 0.268 277 E C -1.737 174.770 176.600 -0.156 0.000 0.877 277 E CA -0.389 56.090 56.400 0.133 0.000 0.757 277 E CB 1.156 30.929 29.700 0.122 0.000 1.183 277 E HN -0.121 nan 8.360 nan 0.000 0.418 278 F N 2.236 122.288 119.950 0.170 0.000 2.539 278 F HA 0.322 4.849 4.527 0.000 0.000 0.318 278 F C -0.570 175.323 175.800 0.155 0.000 1.135 278 F CA -0.847 57.212 58.000 0.098 0.000 0.915 278 F CB 1.702 40.672 39.000 -0.050 0.000 1.176 278 F HN 0.466 nan 8.300 nan 0.000 0.440 279 H N 3.980 123.170 119.070 0.200 0.000 2.476 279 H HA 0.741 5.297 4.556 0.000 0.000 0.328 279 H C -1.237 174.202 175.328 0.185 0.000 1.073 279 H CA -0.634 55.528 56.048 0.190 0.000 1.229 279 H CB 0.921 30.746 29.762 0.106 0.000 1.432 279 H HN 0.548 nan 8.280 nan 0.000 0.477 280 I N 4.739 125.101 120.570 -0.346 0.000 2.447 280 I HA 0.293 4.463 4.170 0.000 0.000 0.287 280 I C -0.496 175.462 176.117 -0.265 0.000 1.023 280 I CA -0.606 60.582 61.300 -0.187 0.000 1.083 280 I CB 1.812 39.840 38.000 0.047 0.000 1.245 280 I HN 0.598 nan 8.210 nan 0.000 0.434 281 E N 5.194 125.267 120.200 -0.211 0.000 2.317 281 E HA 0.478 4.828 4.350 0.000 0.000 0.270 281 E C -1.710 174.842 176.600 -0.081 0.000 0.885 281 E CA -0.709 55.634 56.400 -0.094 0.000 0.760 281 E CB 3.524 33.213 29.700 -0.018 0.000 1.227 281 E HN 0.371 nan 8.360 nan 0.000 0.434 282 V N 5.147 125.032 119.914 -0.048 0.000 2.607 282 V HA 0.329 4.449 4.120 0.000 0.000 0.289 282 V C -0.506 175.556 176.094 -0.054 0.000 1.053 282 V CA -0.230 62.024 62.300 -0.077 0.000 0.996 282 V CB 0.818 32.611 31.823 -0.051 0.000 0.995 282 V HN 0.611 nan 8.190 nan 0.000 0.476 283 L N 9.253 130.430 121.223 -0.076 0.000 2.371 283 L HA 0.422 4.762 4.340 0.000 0.000 0.262 283 L C -2.135 174.710 176.870 -0.043 0.000 1.054 283 L CA -1.736 53.072 54.840 -0.052 0.000 0.924 283 L CB 1.351 43.372 42.059 -0.064 0.000 1.295 283 L HN 0.533 nan 8.230 nan 0.000 0.441 284 P HA -0.055 nan 4.420 nan 0.000 0.261 284 P C 0.821 178.112 177.300 -0.014 0.000 1.183 284 P CA 0.606 63.697 63.100 -0.017 0.000 0.761 284 P CB 0.832 32.527 31.700 -0.008 0.000 0.785 285 G N 3.462 112.257 108.800 -0.009 0.000 2.421 285 G HA2 -0.232 3.728 3.960 0.000 0.000 0.300 285 G HA3 -0.232 3.728 3.960 0.000 0.000 0.300 285 G C 1.089 175.983 174.900 -0.009 0.000 0.974 285 G CA 0.255 45.352 45.100 -0.005 0.000 1.062 285 G HN 0.750 nan 8.290 nan 0.000 0.514 286 A N -0.700 122.109 122.820 -0.019 0.000 2.014 286 A HA 0.495 4.815 4.320 0.000 0.000 0.218 286 A C 1.347 178.922 177.584 -0.016 0.000 1.163 286 A CA 1.657 53.681 52.037 -0.022 0.000 0.652 286 A CB -0.038 18.939 19.000 -0.039 0.000 0.808 286 A HN 1.831 nan 8.150 nan 0.000 0.449 287 L N -4.105 117.112 121.223 -0.010 0.000 2.469 287 L HA 0.667 5.007 4.340 0.000 0.000 0.256 287 L C -1.084 175.792 176.870 0.011 0.000 1.006 287 L CA -1.262 53.577 54.840 -0.001 0.000 0.832 287 L CB 1.633 43.688 42.059 -0.006 0.000 1.421 287 L HN -0.012 nan 8.230 nan 0.000 0.410 288 R N 0.915 121.424 120.500 0.015 0.000 2.457 288 R HA 0.682 5.022 4.340 0.000 0.000 0.284 288 R C -1.082 175.238 176.300 0.033 0.000 1.024 288 R CA -0.527 55.586 56.100 0.022 0.000 1.025 288 R CB 1.720 32.030 30.300 0.017 0.000 1.063 288 R HN 0.764 nan 8.270 nan 0.000 0.493 289 C N 2.079 121.405 119.300 0.043 0.000 2.701 289 C HA 0.334 4.794 4.460 0.000 0.000 0.336 289 C C -0.546 174.474 174.990 0.050 0.000 1.123 289 C CA -0.839 58.214 59.018 0.060 0.000 1.326 289 C CB 1.363 29.162 27.740 0.098 0.000 1.833 289 C HN 0.867 nan 8.230 nan 0.000 0.473 290 R N 5.031 125.558 120.500 0.046 0.000 2.309 290 R HA 0.465 4.805 4.340 0.000 0.000 0.331 290 R C -0.452 175.867 176.300 0.032 0.000 1.116 290 R CA -0.186 55.933 56.100 0.031 0.000 0.970 290 R CB 0.185 30.502 30.300 0.028 0.000 1.024 290 R HN 0.480 nan 8.270 nan 0.000 0.472 291 L N 4.373 125.608 121.223 0.020 0.000 2.313 291 L HA 0.574 4.914 4.340 0.000 0.000 0.268 291 L C -1.797 175.070 176.870 -0.005 0.000 1.010 291 L CA -2.584 52.260 54.840 0.006 0.000 0.814 291 L CB 1.068 43.126 42.059 -0.002 0.000 1.304 291 L HN 0.356 nan 8.230 nan 0.000 0.441 292 P HA 0.166 nan 4.420 nan 0.000 0.272 292 P C -2.108 175.182 177.300 -0.016 0.000 1.230 292 P CA -1.056 62.035 63.100 -0.015 0.000 0.788 292 P CB 0.166 31.855 31.700 -0.019 0.000 0.949 293 P HA -0.179 nan 4.420 nan 0.000 0.216 293 P C 0.317 177.608 177.300 -0.015 0.000 1.153 293 P CA 1.768 64.860 63.100 -0.014 0.000 0.858 293 P CB -0.192 31.500 31.700 -0.014 0.000 0.789 294 D N -0.320 120.069 120.400 -0.018 0.000 2.970 294 D HA 0.081 4.721 4.640 0.000 0.000 0.282 294 D C -0.338 175.946 176.300 -0.027 0.000 1.291 294 D CA -0.987 53.001 54.000 -0.019 0.000 0.967 294 D CB -1.436 39.354 40.800 -0.017 0.000 1.017 294 D HN 0.013 nan 8.370 nan 0.000 0.512 295 C N 1.905 121.186 119.300 -0.031 0.000 2.566 295 C HA 0.277 4.737 4.460 0.000 0.000 0.393 295 C C -0.863 174.099 174.990 -0.048 0.000 1.309 295 C CA -1.346 57.644 59.018 -0.047 0.000 1.801 295 C CB 0.455 28.165 27.740 -0.051 0.000 2.493 295 C HN 0.299 nan 8.230 nan 0.000 0.575 296 P HA -0.122 nan 4.420 nan 0.000 0.217 296 P C 1.172 178.443 177.300 -0.049 0.000 1.148 296 P CA 1.551 64.621 63.100 -0.050 0.000 0.828 296 P CB 0.019 31.684 31.700 -0.057 0.000 0.783 297 L N -2.197 118.984 121.223 -0.071 0.000 2.599 297 L HA 0.038 4.378 4.340 0.000 0.000 0.230 297 L C 0.889 177.744 176.870 -0.026 0.000 1.141 297 L CA -0.007 54.800 54.840 -0.056 0.000 0.877 297 L CB -0.475 41.522 42.059 -0.104 0.000 1.009 297 L HN -0.004 nan 8.230 nan 0.000 0.447 298 L N 0.989 122.197 121.223 -0.026 0.000 2.276 298 L HA 0.270 4.610 4.340 0.000 0.000 0.286 298 L C 0.943 177.809 176.870 -0.007 0.000 1.061 298 L CA -0.340 54.494 54.840 -0.011 0.000 0.807 298 L CB 1.193 43.244 42.059 -0.012 0.000 1.177 298 L HN 0.216 nan 8.230 nan 0.000 0.429 299 R N 0.000 120.499 120.500 -0.001 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535