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 2b1x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSNELRQTL QKGLHDVNSD WTVPAAIIND PEVHDVERER IFGHAWVFLA DATA SEQUENCE HESEIPERGD YVVRYISEDQ FIVCRDEGGE IRGHLNACRH RGMQVCRAEM DATA SEQUENCE GNTSHFRCPY HGWTYSNTGS LVGVPAGKDA YGNQLKKSDW NLRPMPNLAS DATA SEQUENCE YKGLIFGSLD PHADSLEDYL GDLKFYLDIV LDRSDAGLQV VGAPQRWVID DATA SEQUENCE ANWKLGADNF VGDAYHTMMT HRSMVELGLA PPDPQFALYG EHIHTGHGHG DATA SEQUENCE LGIIGPPPGM PLPEFMGLPE NIVEELERRL TPEQVEIFRP TAFIHGTVFP DATA SEQUENCE NLSIGNFLMG KDHLSAPTAF LTLRLWHPLG PDKMEVMSFF LVEKDAPDWF DATA SEQUENCE KDESYKSYLR TFGISGGFEQ DDAENWRSIT RVMGGQFAKT GELNYQMGRG DATA SEQUENCE VLEPDPNWTG PGEAYPLDYA EANQRNFLEY WMQLMLAESP L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.785 124.006 121.223 -0.004 0.000 2.426 2 L HA 0.442 4.781 4.340 -0.002 0.000 0.271 2 L C 0.866 177.741 176.870 0.008 0.000 1.169 2 L CA -0.471 54.370 54.840 0.000 0.000 0.836 2 L CB 1.222 43.274 42.059 -0.012 0.000 1.112 2 L HN 0.994 nan 8.230 nan 0.000 0.465 3 S N 1.599 117.309 115.700 0.018 0.000 2.576 3 S HA 0.035 4.504 4.470 -0.002 0.000 0.272 3 S C 0.931 175.541 174.600 0.017 0.000 1.352 3 S CA -0.622 57.591 58.200 0.021 0.000 1.021 3 S CB 0.675 63.893 63.200 0.029 0.000 0.887 3 S HN 0.618 nan 8.310 nan 0.000 0.542 4 N N 1.766 120.475 118.700 0.016 0.000 2.166 4 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 4 N C 1.507 177.028 175.510 0.018 0.000 1.019 4 N CA 1.528 54.586 53.050 0.014 0.000 0.856 4 N CB -0.629 37.865 38.487 0.013 0.000 0.993 4 N HN 0.719 nan 8.380 nan 0.000 0.426 5 E N 0.959 121.174 120.200 0.024 0.000 2.058 5 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 5 E C 1.903 178.524 176.600 0.036 0.000 0.997 5 E CA 0.506 56.924 56.400 0.030 0.000 0.801 5 E CB -0.443 29.278 29.700 0.035 0.000 0.746 5 E HN 0.170 nan 8.360 nan 0.000 0.450 6 L N 0.841 122.087 121.223 0.038 0.000 2.027 6 L HA -0.083 4.256 4.340 -0.002 0.000 0.206 6 L C 2.272 179.161 176.870 0.032 0.000 1.074 6 L CA 1.809 56.676 54.840 0.045 0.000 0.745 6 L CB -0.478 41.610 42.059 0.048 0.000 0.898 6 L HN -0.016 nan 8.230 nan 0.000 0.433 7 R N -0.812 119.697 120.500 0.015 0.000 2.096 7 R HA -0.246 4.093 4.340 -0.002 0.000 0.240 7 R C 2.341 178.648 176.300 0.011 0.000 1.139 7 R CA 2.312 58.413 56.100 0.003 0.000 0.952 7 R CB -0.286 30.012 30.300 -0.003 0.000 0.854 7 R HN 0.553 nan 8.270 nan 0.000 0.436 8 Q N -1.023 118.787 119.800 0.018 0.000 2.119 8 Q HA -0.109 4.230 4.340 -0.002 0.000 0.201 8 Q C 2.043 178.063 176.000 0.033 0.000 0.972 8 Q CA 2.077 57.892 55.803 0.020 0.000 0.847 8 Q CB 0.100 28.849 28.738 0.019 0.000 0.903 8 Q HN 0.392 nan 8.270 nan 0.000 0.433 9 T N 1.221 115.801 114.554 0.043 0.000 2.708 9 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 9 T C 1.799 176.544 174.700 0.075 0.000 1.037 9 T CA 1.006 63.142 62.100 0.060 0.000 1.146 9 T CB -0.206 68.703 68.868 0.069 0.000 0.865 9 T HN 0.178 nan 8.240 nan 0.000 0.435 10 L N 0.564 121.828 121.223 0.068 0.000 2.046 10 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 10 L C 2.901 179.802 176.870 0.052 0.000 1.077 10 L CA 1.376 56.257 54.840 0.069 0.000 0.747 10 L CB -0.578 41.491 42.059 0.017 0.000 0.896 10 L HN 0.299 nan 8.230 nan 0.000 0.432 11 Q N -0.091 119.729 119.800 0.034 0.000 2.050 11 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 11 Q C 2.287 178.324 176.000 0.062 0.000 0.980 11 Q CA 1.557 57.380 55.803 0.033 0.000 0.840 11 Q CB -0.135 28.612 28.738 0.015 0.000 0.898 11 Q HN 0.329 nan 8.270 nan 0.000 0.424 12 K N 0.144 120.582 120.400 0.064 0.000 2.063 12 K HA -0.163 4.157 4.320 -0.002 0.000 0.208 12 K C 2.051 178.727 176.600 0.127 0.000 1.048 12 K CA 1.456 57.798 56.287 0.092 0.000 0.928 12 K CB -0.355 32.188 32.500 0.071 0.000 0.713 12 K HN 0.300 nan 8.250 nan 0.000 0.442 13 G N 1.345 110.207 108.800 0.103 0.000 2.422 13 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 13 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 13 G C 1.373 176.324 174.900 0.084 0.000 1.146 13 G CA 0.410 45.571 45.100 0.101 0.000 0.769 13 G HN 0.230 nan 8.290 nan 0.000 0.547 14 L N 0.333 121.605 121.223 0.081 0.000 2.141 14 L HA 0.022 4.362 4.340 -0.002 0.000 0.209 14 L C 2.401 179.313 176.870 0.069 0.000 1.094 14 L CA 2.039 56.912 54.840 0.055 0.000 0.763 14 L CB -0.832 41.250 42.059 0.038 0.000 0.908 14 L HN 0.511 nan 8.230 nan 0.000 0.437 15 H N -1.261 117.822 119.070 0.022 0.000 2.363 15 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 15 H C 1.708 177.064 175.328 0.047 0.000 1.074 15 H CA 1.837 57.903 56.048 0.030 0.000 1.354 15 H CB 0.129 29.908 29.762 0.029 0.000 1.397 15 H HN 0.267 nan 8.280 nan 0.000 0.516 16 D N -0.116 120.279 120.400 -0.008 0.000 2.183 16 D HA -0.132 4.507 4.640 -0.002 0.000 0.203 16 D C 2.303 178.591 176.300 -0.020 0.000 0.969 16 D CA 0.891 54.875 54.000 -0.028 0.000 0.842 16 D CB -0.396 40.455 40.800 0.085 0.000 0.957 16 D HN 0.314 nan 8.370 nan 0.000 0.484 17 V N 1.251 121.145 119.914 -0.034 0.000 2.490 17 V HA -0.168 3.951 4.120 -0.002 0.000 0.250 17 V C 0.995 176.986 176.094 -0.171 0.000 1.061 17 V CA 1.570 63.823 62.300 -0.078 0.000 1.064 17 V CB -0.136 31.623 31.823 -0.106 0.000 0.670 17 V HN 0.166 nan 8.190 nan 0.000 0.461 18 N N -0.841 117.779 118.700 -0.133 0.000 2.184 18 N HA 0.097 4.836 4.740 -0.002 0.000 0.206 18 N C 1.389 176.982 175.510 0.138 0.000 1.151 18 N CA 0.889 53.873 53.050 -0.109 0.000 0.878 18 N CB 0.944 39.366 38.487 -0.108 0.000 1.014 18 N HN 0.692 nan 8.380 nan 0.000 0.512 19 S N 0.221 115.963 115.700 0.070 0.000 2.998 19 S HA 0.123 4.592 4.470 -0.002 0.000 0.208 19 S C 1.170 175.862 174.600 0.153 0.000 0.876 19 S CA 0.211 58.443 58.200 0.053 0.000 0.836 19 S CB -0.086 62.974 63.200 -0.233 0.000 0.817 19 S HN -0.175 nan 8.310 nan 0.000 0.631 20 D N 0.105 120.560 120.400 0.093 0.000 2.264 20 D HA 0.007 4.647 4.640 -0.002 0.000 0.208 20 D C -0.459 175.986 176.300 0.242 0.000 0.966 20 D CA 0.616 54.678 54.000 0.103 0.000 0.864 20 D CB -0.406 40.442 40.800 0.081 0.000 0.933 20 D HN 0.523 nan 8.370 nan 0.000 0.499 21 W N 0.756 122.036 121.300 -0.033 0.000 5.158 21 W HA -0.212 4.447 4.660 -0.001 0.000 0.393 21 W C 0.272 176.835 176.519 0.073 0.000 1.508 21 W CA 0.358 57.706 57.345 0.005 0.000 0.901 21 W CB -2.886 26.573 29.460 -0.002 0.000 2.676 21 W HN -0.027 nan 8.180 nan 0.000 1.392 22 T N -3.316 111.380 114.554 0.237 0.000 2.916 22 T HA 0.898 5.247 4.350 -0.002 0.000 0.292 22 T C -0.550 174.261 174.700 0.186 0.000 1.064 22 T CA -0.969 61.262 62.100 0.218 0.000 1.011 22 T CB 3.083 72.029 68.868 0.129 0.000 1.152 22 T HN 0.003 nan 8.240 nan 0.000 0.510 23 V N 1.988 122.032 119.914 0.216 0.000 2.789 23 V HA 0.528 4.647 4.120 -0.002 0.000 0.311 23 V C -2.603 173.554 176.094 0.105 0.000 1.073 23 V CA -2.366 60.022 62.300 0.147 0.000 0.921 23 V CB 2.126 34.037 31.823 0.146 0.000 1.009 23 V HN 0.826 nan 8.190 nan 0.000 0.426 24 P HA 0.093 nan 4.420 nan 0.000 0.264 24 P C 0.443 177.760 177.300 0.028 0.000 1.193 24 P CA 0.175 63.306 63.100 0.051 0.000 0.763 24 P CB 0.751 32.492 31.700 0.067 0.000 0.810 25 A N 4.225 127.044 122.820 -0.002 0.000 2.121 25 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 25 A C 2.018 179.590 177.584 -0.019 0.000 1.154 25 A CA 1.544 53.566 52.037 -0.025 0.000 0.679 25 A CB -1.211 17.758 19.000 -0.051 0.000 0.795 25 A HN 0.538 nan 8.150 nan 0.000 0.458 26 A N 0.595 123.418 122.820 0.006 0.000 2.178 26 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 26 A C 1.911 179.525 177.584 0.051 0.000 1.157 26 A CA 1.162 53.217 52.037 0.030 0.000 0.689 26 A CB -0.882 18.148 19.000 0.050 0.000 0.787 26 A HN 1.001 nan 8.150 nan 0.000 0.465 27 I N -3.858 116.726 120.570 0.023 0.000 3.001 27 I HA -0.027 4.142 4.170 -0.002 0.000 0.268 27 I C 1.779 177.838 176.117 -0.096 0.000 1.267 27 I CA 0.869 62.165 61.300 -0.007 0.000 1.472 27 I CB -0.191 37.690 38.000 -0.197 0.000 1.089 27 I HN 0.196 nan 8.210 nan 0.000 0.468 28 I N 1.103 121.618 120.570 -0.092 0.000 2.296 28 I HA -0.055 4.114 4.170 -0.002 0.000 0.242 28 I C 0.718 176.804 176.117 -0.052 0.000 1.087 28 I CA 0.960 62.183 61.300 -0.127 0.000 1.393 28 I CB -0.063 37.868 38.000 -0.115 0.000 1.093 28 I HN 0.311 nan 8.210 nan 0.000 0.421 29 N N 0.981 119.681 118.700 -0.000 0.000 2.648 29 N HA 0.225 4.964 4.740 -0.002 0.000 0.261 29 N C -1.827 173.716 175.510 0.054 0.000 1.138 29 N CA -0.258 52.808 53.050 0.027 0.000 0.804 29 N CB 0.755 39.249 38.487 0.010 0.000 1.237 29 N HN 0.087 nan 8.380 nan 0.000 0.532 30 D N 2.657 123.114 120.400 0.095 0.000 2.966 30 D HA 0.396 5.035 4.640 -0.002 0.000 0.222 30 D C -1.954 174.433 176.300 0.144 0.000 1.292 30 D CA -1.488 52.576 54.000 0.106 0.000 0.907 30 D CB 2.146 43.014 40.800 0.112 0.000 1.621 30 D HN 0.121 nan 8.370 nan 0.000 0.557 31 P HA -0.139 nan 4.420 nan 0.000 0.216 31 P C 1.015 178.412 177.300 0.162 0.000 1.150 31 P CA 0.853 64.032 63.100 0.132 0.000 0.837 31 P CB 0.325 32.077 31.700 0.086 0.000 0.786 32 E N -0.230 120.049 120.200 0.132 0.000 2.047 32 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 32 E C 1.940 178.632 176.600 0.153 0.000 0.987 32 E CA 0.953 57.427 56.400 0.123 0.000 0.799 32 E CB -0.282 29.473 29.700 0.092 0.000 0.752 32 E HN -0.090 nan 8.360 nan 0.000 0.449 33 V N 0.575 120.602 119.914 0.188 0.000 2.282 33 V HA -0.298 3.821 4.120 -0.002 0.000 0.249 33 V C 2.320 178.592 176.094 0.297 0.000 1.057 33 V CA 2.452 64.903 62.300 0.251 0.000 1.032 33 V CB -0.755 31.252 31.823 0.306 0.000 0.645 33 V HN 0.425 nan 8.190 nan 0.000 0.447 34 H N -0.014 119.190 119.070 0.222 0.000 2.387 34 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 34 H C 2.057 177.507 175.328 0.204 0.000 1.090 34 H CA 1.946 58.144 56.048 0.250 0.000 1.332 34 H CB -0.049 29.832 29.762 0.199 0.000 1.386 34 H HN 0.419 nan 8.280 nan 0.000 0.516 35 D N -0.707 119.810 120.400 0.195 0.000 2.149 35 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 35 D C 2.351 178.691 176.300 0.067 0.000 0.972 35 D CA 0.983 55.054 54.000 0.118 0.000 0.835 35 D CB -0.169 40.703 40.800 0.120 0.000 0.966 35 D HN 0.261 nan 8.370 nan 0.000 0.476 36 V N 1.123 121.079 119.914 0.070 0.000 2.358 36 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 36 V C 2.461 178.557 176.094 0.005 0.000 1.047 36 V CA 1.535 63.851 62.300 0.026 0.000 1.035 36 V CB -0.383 31.443 31.823 0.005 0.000 0.658 36 V HN 0.212 nan 8.190 nan 0.000 0.452 37 E N 0.532 120.757 120.200 0.041 0.000 2.085 37 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 37 E C 2.423 179.096 176.600 0.121 0.000 0.994 37 E CA 1.648 58.093 56.400 0.075 0.000 0.801 37 E CB -0.153 29.738 29.700 0.319 0.000 0.743 37 E HN 0.485 nan 8.360 nan 0.000 0.453 38 R N 0.663 121.215 120.500 0.086 0.000 2.096 38 R HA -0.233 4.106 4.340 -0.002 0.000 0.240 38 R C 2.371 178.750 176.300 0.133 0.000 1.139 38 R CA 2.149 58.323 56.100 0.123 0.000 0.952 38 R CB -0.257 30.045 30.300 0.003 0.000 0.854 38 R HN 0.280 nan 8.270 nan 0.000 0.436 39 E N -0.210 120.037 120.200 0.078 0.000 2.033 39 E HA -0.142 4.207 4.350 -0.002 0.000 0.189 39 E C 2.109 178.789 176.600 0.134 0.000 0.979 39 E CA 0.638 57.086 56.400 0.081 0.000 0.802 39 E CB 0.105 29.843 29.700 0.064 0.000 0.763 39 E HN 0.315 nan 8.360 nan 0.000 0.449 40 R N -0.245 120.288 120.500 0.055 0.000 2.119 40 R HA -0.038 4.301 4.340 -0.002 0.000 0.222 40 R C 2.167 178.439 176.300 -0.046 0.000 1.088 40 R CA 0.704 56.797 56.100 -0.011 0.000 0.984 40 R CB -0.056 30.146 30.300 -0.163 0.000 0.884 40 R HN 0.236 nan 8.270 nan 0.000 0.447 41 I N -0.698 119.809 120.570 -0.105 0.000 2.522 41 I HA -0.077 4.093 4.170 -0.002 0.000 0.240 41 I C 1.680 177.671 176.117 -0.211 0.000 1.078 41 I CA 1.154 62.325 61.300 -0.215 0.000 1.422 41 I CB -0.288 37.468 38.000 -0.406 0.000 1.188 41 I HN -0.090 nan 8.210 nan 0.000 0.442 42 F N 0.311 120.269 119.950 0.014 0.000 2.604 42 F HA 0.064 4.590 4.527 -0.002 0.000 0.298 42 F C 2.231 178.000 175.800 -0.052 0.000 1.131 42 F CA 0.744 58.724 58.000 -0.034 0.000 1.457 42 F CB -0.538 38.410 39.000 -0.087 0.000 1.095 42 F HN 0.097 nan 8.300 nan 0.000 0.574 43 G N -2.127 106.716 108.800 0.071 0.000 3.042 43 G HA2 0.014 3.973 3.960 -0.002 0.000 0.212 43 G HA3 0.014 3.973 3.960 -0.002 0.000 0.212 43 G C 0.658 175.311 174.900 -0.411 0.000 1.166 43 G CA 0.309 45.331 45.100 -0.130 0.000 0.767 43 G HN 0.402 nan 8.290 nan 0.000 0.546 44 H N -0.882 118.136 119.070 -0.086 0.000 2.602 44 H HA 0.455 5.010 4.556 -0.002 0.000 0.222 44 H C 1.675 176.901 175.328 -0.170 0.000 0.886 44 H CA 0.107 56.081 56.048 -0.124 0.000 1.008 44 H CB 0.337 30.051 29.762 -0.080 0.000 1.380 44 H HN 0.290 nan 8.280 nan 0.000 0.417 45 A N 0.580 123.426 122.820 0.045 0.000 2.429 45 A HA 0.157 4.476 4.320 -0.002 0.000 0.242 45 A C -0.839 176.637 177.584 -0.180 0.000 1.088 45 A CA -0.143 51.930 52.037 0.060 0.000 0.784 45 A CB -0.028 19.168 19.000 0.326 0.000 1.038 45 A HN 0.394 nan 8.150 nan 0.000 0.501 46 W N 0.381 121.412 121.300 -0.449 0.000 2.322 46 W HA 0.485 5.144 4.660 -0.002 0.000 0.307 46 W C -0.510 176.118 176.519 0.182 0.000 1.220 46 W CA -0.052 57.124 57.345 -0.282 0.000 1.210 46 W CB 1.265 30.319 29.460 -0.677 0.000 1.223 46 W HN 0.358 nan 8.180 nan 0.000 0.511 47 V N 5.722 125.938 119.914 0.504 0.000 2.487 47 V HA 0.239 4.358 4.120 -0.002 0.000 0.298 47 V C -0.320 175.990 176.094 0.360 0.000 1.028 47 V CA -1.349 61.224 62.300 0.455 0.000 0.860 47 V CB 0.987 32.977 31.823 0.277 0.000 0.991 47 V HN 0.288 nan 8.190 nan 0.000 0.427 48 F N 4.800 124.761 119.950 0.019 0.000 2.572 48 F HA 0.271 4.797 4.527 -0.001 0.000 0.370 48 F C 0.713 176.358 175.800 -0.257 0.000 1.103 48 F CA 0.362 58.035 58.000 -0.546 0.000 1.286 48 F CB 0.530 39.193 39.000 -0.562 0.000 1.105 48 F HN 0.432 nan 8.300 nan 0.000 0.583 49 L N 4.267 124.755 121.223 -1.225 0.000 2.586 49 L HA 0.548 4.888 4.340 -0.002 0.000 0.204 49 L C 0.346 176.614 176.870 -1.004 0.000 1.053 49 L CA 0.328 54.686 54.840 -0.804 0.000 0.856 49 L CB -0.249 41.527 42.059 -0.471 0.000 1.192 49 L HN 0.706 nan 8.230 nan 0.000 0.484 50 A N -1.709 120.290 122.820 -1.369 0.000 2.597 50 A HA 0.468 4.787 4.320 -0.002 0.000 0.292 50 A C -1.823 175.456 177.584 -0.509 0.000 1.057 50 A CA -0.501 51.097 52.037 -0.732 0.000 0.674 50 A CB 0.902 19.716 19.000 -0.311 0.000 1.278 50 A HN 0.130 nan 8.150 nan 0.000 0.416 51 H N 0.588 119.521 119.070 -0.227 0.000 2.463 51 H HA 0.336 4.891 4.556 -0.001 0.000 0.332 51 H C 0.611 175.890 175.328 -0.081 0.000 1.127 51 H CA 0.115 56.115 56.048 -0.080 0.000 1.238 51 H CB 1.602 31.329 29.762 -0.060 0.000 1.478 51 H HN 0.861 nan 8.280 nan 0.000 0.499 52 E N 1.692 121.687 120.200 -0.341 0.000 2.209 52 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 52 E C 1.736 178.348 176.600 0.020 0.000 0.993 52 E CA 1.465 57.773 56.400 -0.154 0.000 0.819 52 E CB 0.273 29.843 29.700 -0.215 0.000 0.745 52 E HN 0.631 nan 8.360 nan 0.000 0.477 53 S N 0.402 116.244 115.700 0.237 0.000 2.515 53 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 53 S C 1.466 176.129 174.600 0.105 0.000 0.987 53 S CA 0.528 58.835 58.200 0.178 0.000 0.936 53 S CB -0.066 63.250 63.200 0.193 0.000 0.766 53 S HN 0.250 nan 8.310 nan 0.000 0.528 54 E N 1.198 121.464 120.200 0.111 0.000 2.285 54 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 54 E C 0.806 177.424 176.600 0.030 0.000 0.997 54 E CA 0.880 57.323 56.400 0.071 0.000 0.845 54 E CB -0.187 29.568 29.700 0.092 0.000 0.782 54 E HN 0.885 nan 8.360 nan 0.000 0.491 55 I N -2.718 117.865 120.570 0.022 0.000 2.956 55 I HA 0.275 4.444 4.170 -0.002 0.000 0.311 55 I C -2.389 173.734 176.117 0.009 0.000 1.436 55 I CA -1.861 59.446 61.300 0.012 0.000 0.872 55 I CB 1.266 39.277 38.000 0.018 0.000 2.099 55 I HN -0.234 nan 8.210 nan 0.000 0.624 56 P HA 0.064 nan 4.420 nan 0.000 0.224 56 P C 0.204 177.506 177.300 0.003 0.000 1.157 56 P CA 1.187 64.289 63.100 0.005 0.000 0.799 56 P CB 0.418 32.122 31.700 0.007 0.000 0.809 57 E N 0.465 120.669 120.200 0.006 0.000 2.222 57 E HA 0.282 4.631 4.350 -0.002 0.000 0.272 57 E C 0.186 176.796 176.600 0.016 0.000 0.982 57 E CA -0.914 55.491 56.400 0.007 0.000 0.842 57 E CB 1.254 30.957 29.700 0.005 0.000 1.144 57 E HN 0.068 nan 8.360 nan 0.000 0.397 58 R N 0.078 120.587 120.500 0.015 0.000 2.484 58 R HA 0.226 4.565 4.340 -0.002 0.000 0.293 58 R C 1.033 177.351 176.300 0.029 0.000 1.023 58 R CA 1.127 57.239 56.100 0.021 0.000 1.037 58 R CB -0.018 30.289 30.300 0.011 0.000 0.951 58 R HN 0.888 nan 8.270 nan 0.000 0.418 59 G N 2.313 111.144 108.800 0.051 0.000 2.234 59 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.235 59 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.235 59 G C -0.185 174.806 174.900 0.151 0.000 0.997 59 G CA -0.150 44.993 45.100 0.072 0.000 0.623 59 G HN 0.595 nan 8.290 nan 0.000 0.514 60 D N 0.690 121.151 120.400 0.101 0.000 2.424 60 D HA 0.542 5.181 4.640 -0.002 0.000 0.244 60 D C 0.295 176.696 176.300 0.169 0.000 1.134 60 D CA 0.880 54.917 54.000 0.062 0.000 0.881 60 D CB 0.429 41.238 40.800 0.014 0.000 1.191 60 D HN 0.690 nan 8.370 nan 0.000 0.445 61 Y N -0.911 119.448 120.300 0.099 0.000 2.571 61 Y HA 0.597 5.146 4.550 -0.002 0.000 0.341 61 Y C -1.140 174.806 175.900 0.077 0.000 1.076 61 Y CA -1.317 56.851 58.100 0.114 0.000 1.029 61 Y CB 0.697 39.297 38.460 0.234 0.000 1.308 61 Y HN 0.180 nan 8.280 nan 0.000 0.461 62 V N -0.231 119.801 119.914 0.198 0.000 3.074 62 V HA 0.906 5.025 4.120 -0.002 0.000 0.314 62 V C -1.342 174.853 176.094 0.168 0.000 1.117 62 V CA -1.258 61.123 62.300 0.134 0.000 1.014 62 V CB 1.552 33.411 31.823 0.060 0.000 1.057 62 V HN 0.792 nan 8.190 nan 0.000 0.438 63 V N 3.416 123.392 119.914 0.103 0.000 2.409 63 V HA 0.770 4.889 4.120 -0.002 0.000 0.291 63 V C -0.033 175.985 176.094 -0.126 0.000 1.020 63 V CA -0.412 61.872 62.300 -0.028 0.000 0.848 63 V CB 1.254 33.057 31.823 -0.032 0.000 0.990 63 V HN 1.009 nan 8.190 nan 0.000 0.430 64 R N 2.958 123.308 120.500 -0.250 0.000 2.906 64 R HA 0.652 4.991 4.340 -0.002 0.000 0.258 64 R C -1.810 174.243 176.300 -0.411 0.000 1.156 64 R CA -0.859 55.111 56.100 -0.217 0.000 0.996 64 R CB 2.048 32.298 30.300 -0.084 0.000 1.259 64 R HN 0.565 nan 8.270 nan 0.000 0.462 65 Y N -0.391 119.889 120.300 -0.033 0.000 2.524 65 Y HA 0.553 5.102 4.550 -0.001 0.000 0.347 65 Y C -0.061 175.893 175.900 0.090 0.000 1.005 65 Y CA -0.707 57.411 58.100 0.030 0.000 1.025 65 Y CB 2.160 40.484 38.460 -0.226 0.000 1.275 65 Y HN 0.276 nan 8.280 nan 0.000 0.460 66 I N 2.452 123.233 120.570 0.352 0.000 2.420 66 I HA 0.287 4.456 4.170 -0.002 0.000 0.282 66 I C 0.128 176.371 176.117 0.211 0.000 1.019 66 I CA -0.191 61.248 61.300 0.232 0.000 1.130 66 I CB 0.994 39.081 38.000 0.145 0.000 1.262 66 I HN 0.853 nan 8.210 nan 0.000 0.454 67 S N 4.328 120.070 115.700 0.069 0.000 4.050 67 S HA -0.321 4.148 4.470 -0.002 0.000 0.602 67 S C 1.276 175.999 174.600 0.205 0.000 2.030 67 S CA 1.600 59.758 58.200 -0.070 0.000 4.208 67 S CB -0.484 62.605 63.200 -0.185 0.000 0.290 67 S HN 0.817 nan 8.310 nan 0.000 0.615 68 E N 2.300 122.575 120.200 0.125 0.000 2.427 68 E HA 0.131 4.480 4.350 -0.002 0.000 0.196 68 E C -0.001 176.718 176.600 0.200 0.000 1.028 68 E CA 0.444 56.943 56.400 0.165 0.000 0.864 68 E CB -0.064 29.688 29.700 0.087 0.000 0.813 68 E HN 0.364 nan 8.360 nan 0.000 0.514 69 D N 1.336 121.845 120.400 0.181 0.000 2.308 69 D HA 0.044 4.683 4.640 -0.002 0.000 0.251 69 D C -0.319 175.957 176.300 -0.041 0.000 1.127 69 D CA 0.135 54.156 54.000 0.034 0.000 0.876 69 D CB 0.930 41.782 40.800 0.087 0.000 1.176 69 D HN 0.035 nan 8.370 nan 0.000 0.446 70 Q N 2.173 121.758 119.800 -0.358 0.000 2.293 70 Q HA 0.422 4.761 4.340 -0.002 0.000 0.261 70 Q C -1.505 174.060 176.000 -0.724 0.000 0.960 70 Q CA -0.608 54.874 55.803 -0.535 0.000 0.882 70 Q CB 0.913 29.399 28.738 -0.419 0.000 1.275 70 Q HN 0.283 nan 8.270 nan 0.000 0.445 71 F N 3.027 122.760 119.950 -0.362 0.000 2.547 71 F HA 0.461 4.987 4.527 -0.002 0.000 0.316 71 F C -0.261 175.380 175.800 -0.265 0.000 1.121 71 F CA -0.755 57.089 58.000 -0.261 0.000 0.911 71 F CB 1.388 40.261 39.000 -0.213 0.000 1.179 71 F HN 0.413 nan 8.300 nan 0.000 0.443 72 I N 3.999 124.512 120.570 -0.096 0.000 2.452 72 I HA 0.231 4.400 4.170 -0.002 0.000 0.287 72 I C -0.628 175.451 176.117 -0.062 0.000 1.079 72 I CA -0.355 60.869 61.300 -0.126 0.000 1.387 72 I CB 0.547 38.344 38.000 -0.338 0.000 1.404 72 I HN 0.191 nan 8.210 nan 0.000 0.522 73 V N 6.941 126.847 119.914 -0.013 0.000 2.334 73 V HA 0.388 4.507 4.120 -0.002 0.000 0.281 73 V C -0.017 176.104 176.094 0.046 0.000 1.016 73 V CA -0.438 61.834 62.300 -0.046 0.000 0.832 73 V CB 1.014 32.785 31.823 -0.086 0.000 0.999 73 V HN 0.999 nan 8.190 nan 0.000 0.439 74 C N 3.472 122.792 119.300 0.033 0.000 3.171 74 C HA 0.832 5.291 4.460 -0.002 0.000 0.308 74 C C -0.443 174.589 174.990 0.071 0.000 1.334 74 C CA -1.244 57.858 59.018 0.141 0.000 1.473 74 C CB 1.921 29.846 27.740 0.307 0.000 1.866 74 C HN 0.899 nan 8.230 nan 0.000 0.465 75 R N 1.567 122.119 120.500 0.086 0.000 2.229 75 R HA 0.485 4.824 4.340 -0.002 0.000 0.332 75 R C -0.116 176.226 176.300 0.071 0.000 0.989 75 R CA 0.013 56.143 56.100 0.051 0.000 0.842 75 R CB 0.616 30.934 30.300 0.030 0.000 1.119 75 R HN 0.961 nan 8.270 nan 0.000 0.456 76 D N 2.476 122.913 120.400 0.063 0.000 2.447 76 D HA -0.026 4.613 4.640 -0.002 0.000 0.265 76 D C 0.380 176.695 176.300 0.025 0.000 1.250 76 D CA -0.230 53.809 54.000 0.064 0.000 1.046 76 D CB 0.644 41.497 40.800 0.087 0.000 1.095 76 D HN 0.388 nan 8.370 nan 0.000 0.555 77 E N -0.732 119.469 120.200 0.001 0.000 2.418 77 E HA 0.009 4.358 4.350 -0.002 0.000 0.197 77 E C 1.651 178.250 176.600 -0.002 0.000 1.026 77 E CA 0.778 57.171 56.400 -0.011 0.000 0.862 77 E CB -0.187 29.491 29.700 -0.037 0.000 0.799 77 E HN 0.712 nan 8.360 nan 0.000 0.518 78 G N -0.123 108.680 108.800 0.005 0.000 3.088 78 G HA2 0.206 4.165 3.960 -0.002 0.000 0.217 78 G HA3 0.206 4.165 3.960 -0.002 0.000 0.217 78 G C 1.094 175.997 174.900 0.005 0.000 1.159 78 G CA 0.260 45.363 45.100 0.005 0.000 0.760 78 G HN 0.338 nan 8.290 nan 0.000 0.550 79 G N -0.287 108.517 108.800 0.007 0.000 2.157 79 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 79 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 79 G C 0.075 174.975 174.900 0.001 0.000 0.979 79 G CA 0.350 45.452 45.100 0.003 0.000 0.650 79 G HN 0.637 nan 8.290 nan 0.000 0.529 80 E N 0.426 120.630 120.200 0.007 0.000 2.266 80 E HA 0.494 4.844 4.350 -0.002 0.000 0.277 80 E C 0.471 177.070 176.600 -0.001 0.000 1.018 80 E CA -1.007 55.394 56.400 0.002 0.000 0.840 80 E CB 0.394 30.100 29.700 0.009 0.000 1.082 80 E HN 0.109 nan 8.360 nan 0.000 0.395 81 I N 4.770 125.328 120.570 -0.020 0.000 2.416 81 I HA 0.194 4.363 4.170 -0.002 0.000 0.288 81 I C 0.500 176.581 176.117 -0.061 0.000 1.051 81 I CA 0.068 61.345 61.300 -0.038 0.000 1.375 81 I CB 0.238 38.207 38.000 -0.052 0.000 1.407 81 I HN 0.471 nan 8.210 nan 0.000 0.516 82 R N 4.071 124.507 120.500 -0.107 0.000 2.854 82 R HA 0.741 5.080 4.340 -0.002 0.000 0.271 82 R C -0.169 175.931 176.300 -0.333 0.000 0.996 82 R CA -0.900 55.058 56.100 -0.237 0.000 0.961 82 R CB 2.248 32.339 30.300 -0.349 0.000 1.182 82 R HN 0.783 nan 8.270 nan 0.000 0.479 83 G N 1.981 110.556 108.800 -0.375 0.000 2.730 83 G HA2 0.424 4.383 3.960 -0.002 0.000 0.291 83 G HA3 0.424 4.383 3.960 -0.002 0.000 0.291 83 G C -1.048 173.737 174.900 -0.192 0.000 1.456 83 G CA -0.371 44.563 45.100 -0.276 0.000 0.996 83 G HN 0.407 nan 8.290 nan 0.000 0.528 84 H N 2.346 121.464 119.070 0.080 0.000 2.481 84 H HA 0.287 4.842 4.556 -0.002 0.000 0.333 84 H C -0.052 175.267 175.328 -0.015 0.000 1.066 84 H CA -0.873 55.182 56.048 0.011 0.000 1.209 84 H CB 2.363 32.031 29.762 -0.156 0.000 1.445 84 H HN 0.482 nan 8.280 nan 0.000 0.488 85 L N 2.907 124.140 121.223 0.017 0.000 2.559 85 L HA -0.040 4.299 4.340 -0.002 0.000 0.274 85 L C 0.752 177.394 176.870 -0.380 0.000 1.205 85 L CA 0.117 54.669 54.840 -0.480 0.000 0.907 85 L CB 0.153 41.975 42.059 -0.395 0.000 1.153 85 L HN 0.508 nan 8.230 nan 0.000 0.490 86 N N 4.316 122.742 118.700 -0.458 0.000 3.243 86 N HA 0.385 5.124 4.740 -0.002 0.000 0.310 86 N C -1.206 174.138 175.510 -0.276 0.000 1.313 86 N CA 0.463 53.295 53.050 -0.362 0.000 1.204 86 N CB -0.312 37.964 38.487 -0.351 0.000 1.483 86 N HN 0.681 nan 8.380 nan 0.000 0.553 87 A N 1.125 123.795 122.820 -0.250 0.000 2.530 87 A HA 0.281 4.600 4.320 -0.002 0.000 0.279 87 A C -0.179 177.331 177.584 -0.124 0.000 1.109 87 A CA -0.780 51.161 52.037 -0.161 0.000 0.763 87 A CB -0.097 18.813 19.000 -0.150 0.000 1.257 87 A HN 0.457 nan 8.150 nan 0.000 0.424 88 C N 3.445 122.707 119.300 -0.062 0.000 2.611 88 C HA 0.161 4.620 4.460 -0.002 0.000 0.416 88 C C 1.737 176.779 174.990 0.086 0.000 1.366 88 C CA -0.100 58.940 59.018 0.037 0.000 1.761 88 C CB -0.320 27.495 27.740 0.126 0.000 2.619 88 C HN 0.863 nan 8.230 nan 0.000 0.606 89 R N 2.632 123.287 120.500 0.260 0.000 2.285 89 R HA -0.072 4.267 4.340 -0.002 0.000 0.213 89 R C 1.916 178.283 176.300 0.112 0.000 1.068 89 R CA 1.178 57.474 56.100 0.325 0.000 1.004 89 R CB -0.862 29.844 30.300 0.677 0.000 0.873 89 R HN 0.894 nan 8.270 nan 0.000 0.467 90 H N 0.074 118.921 119.070 -0.372 0.000 2.266 90 H HA 0.046 4.601 4.556 -0.002 0.000 0.308 90 H C 0.777 175.862 175.328 -0.405 0.000 1.057 90 H CA 1.090 56.655 56.048 -0.805 0.000 1.330 90 H CB 0.494 29.234 29.762 -1.704 0.000 1.400 90 H HN -0.060 nan 8.280 nan 0.000 0.503 91 R N -0.722 119.529 120.500 -0.415 0.000 2.590 91 R HA 0.175 4.514 4.340 -0.002 0.000 0.410 91 R C 0.305 176.566 176.300 -0.066 0.000 1.010 91 R CA 0.637 56.565 56.100 -0.288 0.000 1.155 91 R CB 0.573 30.693 30.300 -0.300 0.000 1.455 91 R HN 0.626 nan 8.270 nan 0.000 0.567 92 G N 0.970 109.743 108.800 -0.045 0.000 2.143 92 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.248 92 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.248 92 G C 0.166 175.064 174.900 -0.002 0.000 0.991 92 G CA 0.520 45.609 45.100 -0.019 0.000 0.689 92 G HN 0.355 nan 8.290 nan 0.000 0.522 93 M N 0.427 120.055 119.600 0.047 0.000 2.245 93 M HA 0.309 4.788 4.480 -0.002 0.000 0.330 93 M C 0.933 177.229 176.300 -0.008 0.000 1.098 93 M CA 0.014 55.338 55.300 0.040 0.000 1.172 93 M CB 0.341 33.004 32.600 0.106 0.000 1.467 93 M HN 0.320 nan 8.290 nan 0.000 0.454 94 Q N 1.933 121.713 119.800 -0.032 0.000 2.289 94 Q HA 0.067 4.406 4.340 -0.002 0.000 0.273 94 Q C 0.919 176.896 176.000 -0.039 0.000 1.029 94 Q CA -0.351 55.411 55.803 -0.068 0.000 0.896 94 Q CB 0.634 29.334 28.738 -0.063 0.000 1.182 94 Q HN 0.719 nan 8.270 nan 0.000 0.385 95 V N -0.465 119.397 119.914 -0.087 0.000 3.623 95 V HA 0.128 4.247 4.120 -0.002 0.000 0.271 95 V C 0.372 176.458 176.094 -0.014 0.000 1.248 95 V CA -0.130 62.164 62.300 -0.011 0.000 1.156 95 V CB 0.184 31.997 31.823 -0.016 0.000 0.870 95 V HN 0.752 nan 8.190 nan 0.000 0.453 96 C N 0.814 120.050 119.300 -0.107 0.000 2.599 96 C HA 0.611 5.070 4.460 -0.002 0.000 0.354 96 C C 0.847 175.821 174.990 -0.028 0.000 1.092 96 C CA -0.486 58.491 59.018 -0.068 0.000 1.280 96 C CB 1.253 28.804 27.740 -0.316 0.000 1.829 96 C HN 0.571 nan 8.230 nan 0.000 0.454 97 R N 2.862 123.388 120.500 0.044 0.000 2.432 97 R HA 0.379 4.718 4.340 -0.002 0.000 0.260 97 R C 0.827 177.181 176.300 0.088 0.000 0.935 97 R CA 0.179 56.308 56.100 0.048 0.000 1.080 97 R CB 0.745 31.068 30.300 0.039 0.000 1.155 97 R HN 0.757 nan 8.270 nan 0.000 0.531 98 A N 0.787 123.695 122.820 0.147 0.000 2.271 98 A HA 0.186 4.505 4.320 -0.002 0.000 0.288 98 A C 0.514 178.215 177.584 0.196 0.000 1.094 98 A CA -0.430 51.717 52.037 0.183 0.000 0.828 98 A CB 0.663 19.819 19.000 0.259 0.000 1.091 98 A HN 0.246 nan 8.150 nan 0.000 0.493 99 E N -0.369 119.920 120.200 0.148 0.000 2.318 99 E HA 0.099 4.448 4.350 -0.002 0.000 0.193 99 E C 0.209 176.878 176.600 0.116 0.000 0.998 99 E CA 0.969 57.445 56.400 0.126 0.000 0.859 99 E CB -0.091 29.664 29.700 0.092 0.000 0.812 99 E HN 0.747 nan 8.360 nan 0.000 0.492 100 M N -2.763 116.870 119.600 0.054 0.000 2.956 100 M HA 0.632 5.111 4.480 -0.002 0.000 0.272 100 M C -0.624 175.377 176.300 -0.499 0.000 1.132 100 M CA -0.859 54.300 55.300 -0.234 0.000 0.805 100 M CB 1.816 34.330 32.600 -0.143 0.000 1.639 100 M HN -0.040 nan 8.290 nan 0.000 0.520 101 G N 0.826 109.033 108.800 -0.987 0.000 2.344 101 G HA2 0.285 4.244 3.960 -0.002 0.000 0.282 101 G HA3 0.285 4.244 3.960 -0.002 0.000 0.282 101 G C -2.513 172.030 174.900 -0.595 0.000 1.281 101 G CA -0.443 44.267 45.100 -0.649 0.000 0.877 101 G HN 1.016 nan 8.290 nan 0.000 0.494 102 N N -0.337 118.309 118.700 -0.091 0.000 2.397 102 N HA 0.646 5.385 4.740 -0.002 0.000 0.291 102 N C -1.645 173.973 175.510 0.179 0.000 1.065 102 N CA 0.137 53.233 53.050 0.077 0.000 0.884 102 N CB 2.388 40.885 38.487 0.015 0.000 1.551 102 N HN 0.855 nan 8.380 nan 0.000 0.487 103 T N 0.234 114.887 114.554 0.166 0.000 2.885 103 T HA 0.260 4.609 4.350 -0.002 0.000 0.322 103 T C 0.812 175.424 174.700 -0.147 0.000 1.387 103 T CA -0.190 61.900 62.100 -0.016 0.000 1.041 103 T CB 0.787 69.585 68.868 -0.117 0.000 1.287 103 T HN 0.481 nan 8.240 nan 0.000 0.491 104 S N 1.785 117.419 115.700 -0.110 0.000 2.501 104 S HA 0.240 4.709 4.470 -0.002 0.000 0.220 104 S C 0.318 174.650 174.600 -0.446 0.000 0.997 104 S CA 0.386 58.489 58.200 -0.162 0.000 0.919 104 S CB -0.256 62.966 63.200 0.037 0.000 0.778 104 S HN 0.783 nan 8.310 nan 0.000 0.523 105 H N -1.090 117.771 119.070 -0.348 0.000 2.996 105 H HA 0.577 5.132 4.556 -0.002 0.000 0.368 105 H C -1.755 173.270 175.328 -0.504 0.000 1.185 105 H CA -0.807 55.049 56.048 -0.320 0.000 1.160 105 H CB 1.118 30.813 29.762 -0.112 0.000 1.820 105 H HN 0.172 nan 8.280 nan 0.000 0.547 106 F N 1.061 121.113 119.950 0.170 0.000 2.402 106 F HA 0.461 4.987 4.527 -0.002 0.000 0.355 106 F C 0.286 176.221 175.800 0.224 0.000 1.123 106 F CA -0.760 57.312 58.000 0.120 0.000 1.021 106 F CB 1.405 40.416 39.000 0.018 0.000 1.160 106 F HN 0.184 nan 8.300 nan 0.000 0.451 107 R N 2.715 123.404 120.500 0.315 0.000 2.295 107 R HA 0.474 4.813 4.340 -0.002 0.000 0.324 107 R C -1.089 175.363 176.300 0.254 0.000 0.968 107 R CA -0.407 55.844 56.100 0.252 0.000 0.837 107 R CB 1.015 31.402 30.300 0.146 0.000 1.133 107 R HN 0.848 nan 8.270 nan 0.000 0.450 108 C N 7.786 127.264 119.300 0.297 0.000 2.627 108 C HA 0.340 4.799 4.460 -0.002 0.000 0.404 108 C C -1.284 173.820 174.990 0.190 0.000 1.340 108 C CA -1.777 57.394 59.018 0.255 0.000 1.758 108 C CB 0.390 28.319 27.740 0.315 0.000 2.501 108 C HN 0.779 nan 8.230 nan 0.000 0.588 109 P HA -0.076 nan 4.420 nan 0.000 0.226 109 P C 1.051 178.421 177.300 0.116 0.000 1.153 109 P CA 1.235 64.395 63.100 0.102 0.000 0.777 109 P CB -0.100 31.633 31.700 0.055 0.000 0.794 110 Y N -0.267 120.007 120.300 -0.043 0.000 2.114 110 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 110 Y C 1.451 177.110 175.900 -0.402 0.000 1.119 110 Y CA 1.314 59.285 58.100 -0.215 0.000 1.108 110 Y CB 0.087 38.450 38.460 -0.163 0.000 0.995 110 Y HN 0.076 nan 8.280 nan 0.000 0.491 111 H N -1.873 117.264 119.070 0.111 0.000 3.058 111 H HA 0.302 4.857 4.556 -0.001 0.000 0.266 111 H C 1.039 176.432 175.328 0.108 0.000 1.135 111 H CA 0.426 56.490 56.048 0.026 0.000 1.174 111 H CB 1.126 30.805 29.762 -0.139 0.000 1.581 111 H HN 0.467 nan 8.280 nan 0.000 0.553 112 G N 0.025 108.965 108.800 0.233 0.000 2.141 112 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.242 112 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.242 112 G C -0.404 174.656 174.900 0.267 0.000 0.982 112 G CA -0.328 44.899 45.100 0.212 0.000 0.662 112 G HN 0.169 nan 8.290 nan 0.000 0.527 113 W N 1.161 122.447 121.300 -0.023 0.000 2.314 113 W HA 0.495 5.155 4.660 -0.001 0.000 0.339 113 W C 0.736 177.133 176.519 -0.203 0.000 1.293 113 W CA 0.582 57.818 57.345 -0.182 0.000 1.288 113 W CB 0.198 29.535 29.460 -0.206 0.000 1.186 113 W HN 0.067 nan 8.180 nan 0.000 0.566 114 T N 4.650 119.098 114.554 -0.177 0.000 2.809 114 T HA 0.428 4.777 4.350 -0.002 0.000 0.284 114 T C -1.223 173.348 174.700 -0.214 0.000 0.992 114 T CA -0.506 61.550 62.100 -0.074 0.000 0.957 114 T CB 0.520 69.362 68.868 -0.043 0.000 0.942 114 T HN 0.015 nan 8.240 nan 0.000 0.439 115 Y N 0.994 121.402 120.300 0.181 0.000 2.409 115 Y HA 0.573 5.122 4.550 -0.002 0.000 0.339 115 Y C 0.942 176.908 175.900 0.109 0.000 1.033 115 Y CA -0.912 57.270 58.100 0.138 0.000 1.094 115 Y CB 1.538 40.074 38.460 0.128 0.000 1.210 115 Y HN 0.573 nan 8.280 nan 0.000 0.456 116 S N 1.548 117.331 115.700 0.139 0.000 2.579 116 S HA -0.043 4.426 4.470 -0.002 0.000 0.275 116 S C 1.152 175.727 174.600 -0.041 0.000 1.345 116 S CA -0.417 57.693 58.200 -0.150 0.000 1.031 116 S CB 0.262 63.388 63.200 -0.123 0.000 0.892 116 S HN 0.835 nan 8.310 nan 0.000 0.529 117 N N 2.644 121.258 118.700 -0.143 0.000 2.519 117 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 117 N C 1.208 176.877 175.510 0.265 0.000 1.062 117 N CA 1.326 54.457 53.050 0.135 0.000 0.910 117 N CB -0.992 37.513 38.487 0.031 0.000 0.958 117 N HN 0.516 nan 8.380 nan 0.000 0.445 118 T N -1.088 113.530 114.554 0.107 0.000 2.929 118 T HA 0.082 4.431 4.350 -0.002 0.000 0.271 118 T C 1.406 176.212 174.700 0.176 0.000 1.085 118 T CA 1.541 63.724 62.100 0.138 0.000 1.125 118 T CB -0.652 68.246 68.868 0.050 0.000 0.874 118 T HN 0.688 nan 8.240 nan 0.000 0.494 119 G N 0.353 109.112 108.800 -0.068 0.000 2.258 119 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.233 119 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.233 119 G C 0.424 175.344 174.900 0.033 0.000 1.006 119 G CA 0.170 45.110 45.100 -0.267 0.000 0.620 119 G HN 0.558 nan 8.290 nan 0.000 0.511 120 S N 0.974 116.724 115.700 0.083 0.000 2.533 120 S HA 0.436 4.905 4.470 -0.002 0.000 0.282 120 S C 0.301 174.995 174.600 0.158 0.000 1.304 120 S CA -0.205 58.059 58.200 0.105 0.000 1.063 120 S CB 1.515 64.744 63.200 0.049 0.000 0.881 120 S HN 0.918 nan 8.310 nan 0.000 0.493 121 L N 6.032 127.334 121.223 0.131 0.000 2.433 121 L HA 0.210 4.549 4.340 -0.002 0.000 0.275 121 L C 0.743 177.520 176.870 -0.153 0.000 1.128 121 L CA 0.447 55.214 54.840 -0.122 0.000 0.875 121 L CB 0.466 42.432 42.059 -0.154 0.000 1.171 121 L HN 0.569 nan 8.230 nan 0.000 0.463 122 V N 1.887 121.701 119.914 -0.167 0.000 3.604 122 V HA 0.638 4.757 4.120 -0.002 0.000 0.277 122 V C 0.657 176.652 176.094 -0.165 0.000 1.399 122 V CA 0.483 62.719 62.300 -0.106 0.000 1.034 122 V CB -0.004 31.824 31.823 0.008 0.000 0.824 122 V HN 0.802 nan 8.190 nan 0.000 0.439 123 G N -0.050 108.598 108.800 -0.252 0.000 2.741 123 G HA2 0.596 4.555 3.960 -0.002 0.000 0.293 123 G HA3 0.596 4.555 3.960 -0.002 0.000 0.293 123 G C -1.668 173.004 174.900 -0.381 0.000 1.457 123 G CA -0.382 44.567 45.100 -0.252 0.000 1.098 123 G HN 0.192 nan 8.290 nan 0.000 0.536 124 V N 3.957 123.626 119.914 -0.407 0.000 2.380 124 V HA 0.360 4.479 4.120 -0.002 0.000 0.286 124 V C -2.141 173.815 176.094 -0.230 0.000 1.015 124 V CA -1.468 60.510 62.300 -0.537 0.000 0.834 124 V CB 2.032 33.296 31.823 -0.933 0.000 1.009 124 V HN 0.626 nan 8.190 nan 0.000 0.428 125 P HA 0.224 nan 4.420 nan 0.000 0.266 125 P C 0.549 177.890 177.300 0.069 0.000 1.195 125 P CA 0.684 63.798 63.100 0.023 0.000 0.768 125 P CB 0.645 32.399 31.700 0.090 0.000 0.838 126 A N 2.808 125.659 122.820 0.051 0.000 2.832 126 A HA -0.195 4.124 4.320 -0.002 0.000 0.280 126 A C 1.908 179.569 177.584 0.127 0.000 1.464 126 A CA 1.230 53.311 52.037 0.074 0.000 0.804 126 A CB -2.305 16.744 19.000 0.081 0.000 1.020 126 A HN 0.717 nan 8.150 nan 0.000 0.563 127 G N -0.058 108.767 108.800 0.043 0.000 2.503 127 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.221 127 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.221 127 G C 1.325 176.261 174.900 0.060 0.000 1.131 127 G CA 1.703 46.805 45.100 0.003 0.000 0.756 127 G HN 0.960 nan 8.290 nan 0.000 0.572 128 K N 0.800 121.219 120.400 0.032 0.000 2.063 128 K HA 0.161 4.480 4.320 -0.002 0.000 0.204 128 K C 1.864 178.479 176.600 0.026 0.000 1.039 128 K CA 1.202 57.502 56.287 0.023 0.000 0.957 128 K CB -0.796 31.706 32.500 0.002 0.000 0.764 128 K HN 0.055 nan 8.250 nan 0.000 0.447 129 D N 0.791 121.202 120.400 0.018 0.000 2.144 129 D HA -0.038 4.601 4.640 -0.002 0.000 0.199 129 D C 1.715 178.001 176.300 -0.024 0.000 0.984 129 D CA 1.764 55.763 54.000 -0.001 0.000 0.834 129 D CB -0.115 40.685 40.800 -0.001 0.000 0.955 129 D HN 0.352 nan 8.370 nan 0.000 0.465 130 A N -0.833 121.972 122.820 -0.025 0.000 1.973 130 A HA 0.026 4.346 4.320 -0.002 0.000 0.210 130 A C 1.373 178.801 177.584 -0.261 0.000 1.200 130 A CA 0.264 52.202 52.037 -0.165 0.000 0.707 130 A CB -0.312 18.546 19.000 -0.237 0.000 0.862 130 A HN 0.180 nan 8.150 nan 0.000 0.461 131 Y N -0.446 119.825 120.300 -0.049 0.000 2.458 131 Y HA 0.357 4.906 4.550 -0.001 0.000 0.256 131 Y C 1.752 177.625 175.900 -0.044 0.000 1.159 131 Y CA 0.060 58.127 58.100 -0.054 0.000 1.261 131 Y CB 0.244 38.653 38.460 -0.086 0.000 1.119 131 Y HN 0.396 nan 8.280 nan 0.000 0.524 132 G N 1.430 110.276 108.800 0.076 0.000 2.258 132 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.274 132 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.274 132 G C 0.371 175.295 174.900 0.040 0.000 1.021 132 G CA 0.716 45.840 45.100 0.039 0.000 0.798 132 G HN 0.726 nan 8.290 nan 0.000 0.507 133 N N -1.923 116.804 118.700 0.045 0.000 2.693 133 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 133 N C 1.357 176.873 175.510 0.010 0.000 1.119 133 N CA 1.164 54.218 53.050 0.008 0.000 0.717 133 N CB -0.248 38.233 38.487 -0.009 0.000 1.071 133 N HN 0.551 nan 8.380 nan 0.000 0.555 134 Q N -0.216 119.612 119.800 0.047 0.000 2.402 134 Q HA 0.161 4.500 4.340 -0.002 0.000 0.206 134 Q C 0.501 176.525 176.000 0.040 0.000 0.919 134 Q CA 0.224 56.056 55.803 0.048 0.000 0.923 134 Q CB 0.272 29.051 28.738 0.069 0.000 1.048 134 Q HN 0.546 nan 8.270 nan 0.000 0.515 135 L N 2.137 123.354 121.223 -0.011 0.000 2.369 135 L HA 0.105 4.444 4.340 -0.002 0.000 0.279 135 L C 0.134 176.968 176.870 -0.060 0.000 1.108 135 L CA 0.203 54.992 54.840 -0.085 0.000 0.852 135 L CB 0.450 42.257 42.059 -0.419 0.000 1.169 135 L HN -0.199 nan 8.230 nan 0.000 0.452 136 K N 5.136 125.583 120.400 0.079 0.000 2.262 136 K HA 0.109 4.428 4.320 -0.002 0.000 0.288 136 K C 0.769 177.433 176.600 0.106 0.000 1.090 136 K CA -0.111 56.218 56.287 0.070 0.000 0.918 136 K CB 0.464 33.015 32.500 0.085 0.000 1.139 136 K HN 0.668 nan 8.250 nan 0.000 0.462 137 K N 0.854 121.243 120.400 -0.018 0.000 2.103 137 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 137 K C 1.708 178.322 176.600 0.023 0.000 1.048 137 K CA 1.830 58.089 56.287 -0.046 0.000 0.930 137 K CB -0.005 32.397 32.500 -0.163 0.000 0.716 137 K HN 0.635 nan 8.250 nan 0.000 0.444 138 S N 1.175 116.869 115.700 -0.009 0.000 2.500 138 S HA -0.116 4.353 4.470 -0.002 0.000 0.239 138 S C 1.140 175.688 174.600 -0.086 0.000 0.989 138 S CA 1.165 59.349 58.200 -0.027 0.000 0.951 138 S CB -0.080 63.101 63.200 -0.031 0.000 0.759 138 S HN 0.157 nan 8.310 nan 0.000 0.523 139 D N 0.122 120.427 120.400 -0.159 0.000 2.355 139 D HA 0.104 4.743 4.640 -0.002 0.000 0.218 139 D C -0.268 175.500 176.300 -0.887 0.000 1.004 139 D CA 0.423 54.115 54.000 -0.514 0.000 0.880 139 D CB -0.057 40.362 40.800 -0.636 0.000 0.911 139 D HN 0.708 nan 8.370 nan 0.000 0.528 140 W N 1.241 122.574 121.300 0.055 0.000 1.894 140 W HA 0.260 4.920 4.660 -0.001 0.000 0.342 140 W C 0.032 176.682 176.519 0.219 0.000 0.861 140 W CA -0.828 56.606 57.345 0.149 0.000 2.584 140 W CB -0.233 29.341 29.460 0.190 0.000 1.373 140 W HN -0.343 nan 8.180 nan 0.000 0.599 141 N N 1.264 120.104 118.700 0.234 0.000 2.415 141 N HA 0.151 4.890 4.740 -0.002 0.000 0.248 141 N C 0.269 175.891 175.510 0.187 0.000 1.271 141 N CA 0.003 53.198 53.050 0.241 0.000 0.913 141 N CB 0.697 39.247 38.487 0.106 0.000 1.129 141 N HN 0.030 nan 8.380 nan 0.000 0.444 142 L N 1.403 122.644 121.223 0.031 0.000 2.514 142 L HA -0.011 4.328 4.340 -0.002 0.000 0.280 142 L C 1.090 177.956 176.870 -0.007 0.000 1.223 142 L CA 0.372 55.117 54.840 -0.158 0.000 0.864 142 L CB 0.187 41.993 42.059 -0.421 0.000 1.118 142 L HN 0.237 nan 8.230 nan 0.000 0.494 143 R N 3.662 124.162 120.500 0.000 0.000 2.370 143 R HA 0.189 4.528 4.340 -0.002 0.000 0.309 143 R C -2.220 174.140 176.300 0.099 0.000 1.059 143 R CA -1.618 54.505 56.100 0.038 0.000 0.981 143 R CB 0.046 30.358 30.300 0.020 0.000 0.972 143 R HN 0.322 nan 8.270 nan 0.000 0.437 144 P HA -0.015 nan 4.420 nan 0.000 0.274 144 P C -0.415 176.947 177.300 0.104 0.000 1.231 144 P CA -0.575 62.589 63.100 0.107 0.000 0.790 144 P CB 0.546 32.278 31.700 0.053 0.000 0.951 145 M N 5.472 125.110 119.600 0.063 0.000 2.338 145 M HA 0.049 4.528 4.480 -0.002 0.000 0.360 145 M C -1.791 174.437 176.300 -0.119 0.000 1.547 145 M CA -0.933 54.296 55.300 -0.118 0.000 1.001 145 M CB -0.417 31.978 32.600 -0.343 0.000 2.008 145 M HN 0.218 nan 8.290 nan 0.000 0.464 146 P HA -0.117 nan 4.420 nan 0.000 0.216 146 P C -0.458 176.735 177.300 -0.178 0.000 1.153 146 P CA 1.421 64.427 63.100 -0.157 0.000 0.858 146 P CB 0.190 31.771 31.700 -0.198 0.000 0.789 147 N N -0.600 117.948 118.700 -0.252 0.000 2.371 147 N HA 0.405 5.144 4.740 -0.002 0.000 0.291 147 N C -1.611 173.849 175.510 -0.083 0.000 1.053 147 N CA -0.413 52.519 53.050 -0.197 0.000 0.870 147 N CB 1.798 40.012 38.487 -0.455 0.000 1.503 147 N HN -0.145 nan 8.380 nan 0.000 0.485 148 L N 2.162 123.459 121.223 0.123 0.000 2.408 148 L HA 0.923 5.262 4.340 -0.002 0.000 0.268 148 L C -1.153 175.861 176.870 0.240 0.000 0.986 148 L CA -0.361 54.588 54.840 0.181 0.000 0.820 148 L CB 1.728 43.795 42.059 0.013 0.000 1.303 148 L HN 0.662 nan 8.230 nan 0.000 0.411 149 A N 2.457 125.420 122.820 0.238 0.000 2.599 149 A HA 0.851 5.170 4.320 -0.002 0.000 0.290 149 A C -1.476 176.145 177.584 0.061 0.000 1.101 149 A CA -0.527 51.543 52.037 0.056 0.000 0.674 149 A CB 1.714 20.629 19.000 -0.141 0.000 1.277 149 A HN 0.527 nan 8.150 nan 0.000 0.419 150 S N -0.710 115.004 115.700 0.023 0.000 2.521 150 S HA 0.680 5.149 4.470 -0.002 0.000 0.295 150 S C -1.899 172.758 174.600 0.095 0.000 1.098 150 S CA -0.213 58.025 58.200 0.063 0.000 0.999 150 S CB 1.078 64.266 63.200 -0.020 0.000 1.034 150 S HN 0.856 nan 8.310 nan 0.000 0.483 151 Y N 3.993 124.310 120.300 0.027 0.000 2.332 151 Y HA 0.354 4.903 4.550 -0.002 0.000 0.326 151 Y C 0.113 176.007 175.900 -0.011 0.000 0.978 151 Y CA -0.622 57.464 58.100 -0.024 0.000 1.205 151 Y CB 0.532 38.953 38.460 -0.065 0.000 1.131 151 Y HN 0.723 nan 8.280 nan 0.000 0.462 152 K N 4.697 124.749 120.400 -0.581 0.000 3.148 152 K HA -0.243 4.076 4.320 -0.002 0.000 0.267 152 K C 0.851 177.296 176.600 -0.258 0.000 0.996 152 K CA 1.168 57.175 56.287 -0.467 0.000 0.737 152 K CB -1.747 30.398 32.500 -0.592 0.000 1.308 152 K HN 1.358 nan 8.250 nan 0.000 0.470 153 G N -1.323 107.318 108.800 -0.265 0.000 2.234 153 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.235 153 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.235 153 G C -0.130 174.461 174.900 -0.515 0.000 0.997 153 G CA 0.002 44.826 45.100 -0.460 0.000 0.623 153 G HN 0.147 nan 8.290 nan 0.000 0.514 154 L N 1.937 123.072 121.223 -0.147 0.000 2.278 154 L HA 0.551 4.891 4.340 -0.002 0.000 0.287 154 L C 0.767 177.677 176.870 0.066 0.000 1.072 154 L CA -0.358 54.530 54.840 0.079 0.000 0.819 154 L CB 1.013 43.248 42.059 0.293 0.000 1.176 154 L HN 0.228 nan 8.230 nan 0.000 0.435 155 I N 4.463 124.941 120.570 -0.154 0.000 2.352 155 I HA 0.254 4.423 4.170 -0.002 0.000 0.290 155 I C -0.364 175.589 176.117 -0.272 0.000 1.036 155 I CA -0.069 61.136 61.300 -0.158 0.000 1.336 155 I CB 0.237 38.094 38.000 -0.238 0.000 1.407 155 I HN 0.303 nan 8.210 nan 0.000 0.497 156 F N 3.509 123.465 119.950 0.009 0.000 2.538 156 F HA 0.776 5.302 4.527 -0.002 0.000 0.325 156 F C 0.747 176.678 175.800 0.218 0.000 1.066 156 F CA -0.660 57.422 58.000 0.136 0.000 0.946 156 F CB 2.011 41.170 39.000 0.264 0.000 1.199 156 F HN 0.375 nan 8.300 nan 0.000 0.473 157 G N -0.050 108.948 108.800 0.330 0.000 2.563 157 G HA2 0.538 4.497 3.960 -0.002 0.000 0.302 157 G HA3 0.538 4.497 3.960 -0.002 0.000 0.302 157 G C -1.761 173.009 174.900 -0.217 0.000 1.301 157 G CA -0.788 44.327 45.100 0.024 0.000 0.965 157 G HN 0.634 nan 8.290 nan 0.000 0.480 158 S N 0.161 115.480 115.700 -0.635 0.000 2.536 158 S HA 0.424 4.893 4.470 -0.002 0.000 0.287 158 S C 0.340 174.628 174.600 -0.520 0.000 1.101 158 S CA -0.645 57.106 58.200 -0.748 0.000 0.950 158 S CB 1.487 63.822 63.200 -1.441 0.000 1.056 158 S HN 0.289 nan 8.310 nan 0.000 0.481 159 L N 2.581 123.579 121.223 -0.375 0.000 2.552 159 L HA 0.352 4.691 4.340 -0.002 0.000 0.227 159 L C 0.576 177.262 176.870 -0.307 0.000 1.146 159 L CA 0.990 55.666 54.840 -0.273 0.000 0.858 159 L CB -0.759 41.195 42.059 -0.175 0.000 0.969 159 L HN 0.667 nan 8.230 nan 0.000 0.451 160 D N -0.128 120.043 120.400 -0.381 0.000 2.373 160 D HA 0.185 4.824 4.640 -0.002 0.000 0.227 160 D C -1.671 174.441 176.300 -0.314 0.000 1.091 160 D CA -2.275 51.530 54.000 -0.324 0.000 0.840 160 D CB 1.827 42.472 40.800 -0.257 0.000 1.060 160 D HN -0.067 nan 8.370 nan 0.000 0.502 161 P HA -0.100 nan 4.420 nan 0.000 0.222 161 P C 0.369 177.406 177.300 -0.439 0.000 1.147 161 P CA 0.956 63.803 63.100 -0.421 0.000 0.790 161 P CB 0.203 31.578 31.700 -0.541 0.000 0.780 162 H N -1.105 117.936 119.070 -0.048 0.000 2.487 162 H HA 0.459 5.014 4.556 -0.002 0.000 0.290 162 H C 0.752 176.089 175.328 0.014 0.000 1.081 162 H CA -0.716 55.330 56.048 -0.004 0.000 1.116 162 H CB -0.139 29.630 29.762 0.012 0.000 1.560 162 H HN 0.065 nan 8.280 nan 0.000 0.548 163 A N 1.073 123.906 122.820 0.023 0.000 2.466 163 A HA 0.031 4.350 4.320 -0.002 0.000 0.238 163 A C 0.283 177.969 177.584 0.170 0.000 1.074 163 A CA -0.353 51.705 52.037 0.035 0.000 0.774 163 A CB 0.361 19.211 19.000 -0.251 0.000 1.015 163 A HN 0.165 nan 8.150 nan 0.000 0.498 164 D N 1.196 121.739 120.400 0.239 0.000 2.419 164 D HA 0.198 4.837 4.640 -0.002 0.000 0.236 164 D C 1.061 177.584 176.300 0.371 0.000 1.165 164 D CA 1.007 55.164 54.000 0.262 0.000 0.882 164 D CB 0.548 41.500 40.800 0.252 0.000 1.201 164 D HN 0.681 nan 8.370 nan 0.000 0.443 165 S N 1.452 117.280 115.700 0.214 0.000 2.566 165 S HA -0.044 4.425 4.470 -0.002 0.000 0.280 165 S C 1.573 176.086 174.600 -0.146 0.000 1.343 165 S CA -0.760 57.513 58.200 0.122 0.000 1.036 165 S CB 0.639 63.850 63.200 0.018 0.000 0.866 165 S HN 0.524 nan 8.310 nan 0.000 0.526 166 L N 1.057 121.864 121.223 -0.692 0.000 2.043 166 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 166 L C 2.681 179.178 176.870 -0.621 0.000 1.075 166 L CA 2.068 56.147 54.840 -1.269 0.000 0.752 166 L CB -0.732 40.502 42.059 -1.376 0.000 0.891 166 L HN 0.860 nan 8.230 nan 0.000 0.432 167 E N -0.360 119.608 120.200 -0.386 0.000 2.106 167 E HA -0.224 4.126 4.350 -0.002 0.000 0.192 167 E C 1.673 178.142 176.600 -0.218 0.000 0.984 167 E CA 1.324 57.547 56.400 -0.295 0.000 0.806 167 E CB -0.065 29.532 29.700 -0.171 0.000 0.750 167 E HN 0.587 nan 8.360 nan 0.000 0.458 168 D N 0.095 120.414 120.400 -0.135 0.000 2.144 168 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 168 D C 1.709 177.934 176.300 -0.125 0.000 0.978 168 D CA 0.753 54.716 54.000 -0.062 0.000 0.833 168 D CB -0.365 40.446 40.800 0.018 0.000 0.961 168 D HN 0.209 nan 8.370 nan 0.000 0.470 169 Y N 1.194 121.273 120.300 -0.368 0.000 2.200 169 Y HA -0.103 4.446 4.550 -0.002 0.000 0.290 169 Y C 2.047 177.730 175.900 -0.362 0.000 1.137 169 Y CA 1.267 59.010 58.100 -0.595 0.000 1.163 169 Y CB -0.194 38.059 38.460 -0.345 0.000 0.988 169 Y HN -0.092 nan 8.280 nan 0.000 0.518 170 L N -0.644 120.423 121.223 -0.259 0.000 2.072 170 L HA 0.039 4.378 4.340 -0.002 0.000 0.205 170 L C 2.111 178.872 176.870 -0.182 0.000 1.079 170 L CA 0.744 55.383 54.840 -0.335 0.000 0.752 170 L CB -1.338 40.416 42.059 -0.509 0.000 0.906 170 L HN 0.519 nan 8.230 nan 0.000 0.436 171 G N 0.659 109.366 108.800 -0.154 0.000 2.611 171 G HA2 -0.401 3.559 3.960 -0.002 0.000 0.301 171 G HA3 -0.401 3.559 3.960 -0.002 0.000 0.301 171 G C 0.479 175.350 174.900 -0.049 0.000 1.233 171 G CA 0.538 45.605 45.100 -0.055 0.000 0.993 171 G HN 0.293 nan 8.290 nan 0.000 0.553 172 D N 0.469 120.874 120.400 0.009 0.000 2.263 172 D HA -0.012 4.627 4.640 -0.002 0.000 0.208 172 D C 2.429 178.807 176.300 0.130 0.000 0.971 172 D CA 0.603 54.627 54.000 0.039 0.000 0.867 172 D CB -0.122 40.701 40.800 0.039 0.000 0.929 172 D HN 0.296 nan 8.370 nan 0.000 0.492 173 L N 0.741 122.033 121.223 0.114 0.000 2.187 173 L HA -0.180 4.160 4.340 -0.002 0.000 0.213 173 L C 1.979 178.917 176.870 0.114 0.000 1.100 173 L CA 1.200 56.142 54.840 0.169 0.000 0.765 173 L CB -0.090 41.949 42.059 -0.034 0.000 0.904 173 L HN 0.033 nan 8.230 nan 0.000 0.437 174 K N -0.716 119.650 120.400 -0.057 0.000 2.103 174 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 174 K C 1.938 178.567 176.600 0.049 0.000 1.048 174 K CA 1.726 57.929 56.287 -0.141 0.000 0.930 174 K CB -0.372 31.936 32.500 -0.320 0.000 0.716 174 K HN 0.203 nan 8.250 nan 0.000 0.444 175 F N 0.782 120.647 119.950 -0.142 0.000 2.120 175 F HA -0.280 4.246 4.527 -0.002 0.000 0.300 175 F C 1.677 177.291 175.800 -0.309 0.000 1.095 175 F CA 1.604 59.436 58.000 -0.281 0.000 1.249 175 F CB -0.214 38.495 39.000 -0.486 0.000 0.995 175 F HN 0.017 nan 8.300 nan 0.000 0.480 176 Y N -0.537 119.919 120.300 0.260 0.000 2.397 176 Y HA 0.018 4.567 4.550 -0.001 0.000 0.292 176 Y C 2.240 178.168 175.900 0.046 0.000 1.115 176 Y CA 0.599 58.800 58.100 0.168 0.000 1.208 176 Y CB -0.458 38.143 38.460 0.235 0.000 1.046 176 Y HN -0.018 nan 8.280 nan 0.000 0.552 177 L N -0.095 121.241 121.223 0.189 0.000 2.083 177 L HA -0.247 4.092 4.340 -0.002 0.000 0.209 177 L C 1.750 178.655 176.870 0.059 0.000 1.083 177 L CA 1.226 56.147 54.840 0.135 0.000 0.752 177 L CB -0.464 41.712 42.059 0.195 0.000 0.899 177 L HN 0.216 nan 8.230 nan 0.000 0.433 178 D N 0.433 120.845 120.400 0.020 0.000 2.133 178 D HA -0.196 4.444 4.640 -0.002 0.000 0.195 178 D C 2.215 178.398 176.300 -0.195 0.000 0.997 178 D CA 1.349 55.289 54.000 -0.100 0.000 0.840 178 D CB -0.176 40.521 40.800 -0.170 0.000 0.947 178 D HN 0.331 nan 8.370 nan 0.000 0.452 179 I N 0.077 120.514 120.570 -0.221 0.000 2.335 179 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 179 I C 2.222 178.093 176.117 -0.409 0.000 1.129 179 I CA 0.617 61.721 61.300 -0.327 0.000 1.402 179 I CB 0.101 37.985 38.000 -0.193 0.000 1.069 179 I HN -0.083 nan 8.210 nan 0.000 0.424 180 V N 0.146 119.928 119.914 -0.220 0.000 2.795 180 V HA -0.020 4.099 4.120 -0.002 0.000 0.243 180 V C 1.926 177.921 176.094 -0.164 0.000 1.069 180 V CA 0.940 63.126 62.300 -0.190 0.000 1.089 180 V CB 0.300 32.075 31.823 -0.081 0.000 0.756 180 V HN 0.302 nan 8.190 nan 0.000 0.471 181 L N -0.722 120.426 121.223 -0.125 0.000 2.408 181 L HA 0.222 4.561 4.340 -0.002 0.000 0.215 181 L C 1.181 177.971 176.870 -0.132 0.000 1.081 181 L CA 0.758 55.537 54.840 -0.102 0.000 0.840 181 L CB 0.028 42.053 42.059 -0.055 0.000 1.002 181 L HN 0.255 nan 8.230 nan 0.000 0.468 182 D N -0.276 120.024 120.400 -0.168 0.000 2.593 182 D HA 0.093 4.732 4.640 -0.002 0.000 0.241 182 D C 1.657 177.847 176.300 -0.182 0.000 1.257 182 D CA 0.010 53.906 54.000 -0.174 0.000 0.828 182 D CB 0.368 41.056 40.800 -0.185 0.000 1.049 182 D HN -0.004 nan 8.370 nan 0.000 0.490 183 R N -0.428 119.955 120.500 -0.195 0.000 2.148 183 R HA 0.057 4.397 4.340 -0.002 0.000 0.223 183 R C 0.911 177.113 176.300 -0.163 0.000 1.088 183 R CA 0.575 56.553 56.100 -0.203 0.000 0.985 183 R CB 0.073 30.238 30.300 -0.224 0.000 0.880 183 R HN 0.156 nan 8.270 nan 0.000 0.451 184 S N -0.643 114.974 115.700 -0.139 0.000 2.600 184 S HA 0.237 4.706 4.470 -0.002 0.000 0.300 184 S C -0.015 174.524 174.600 -0.102 0.000 1.087 184 S CA -1.054 57.075 58.200 -0.118 0.000 0.965 184 S CB 2.350 65.485 63.200 -0.109 0.000 1.089 184 S HN -0.150 nan 8.310 nan 0.000 0.496 185 D N 1.733 122.079 120.400 -0.090 0.000 2.097 185 D HA 0.016 4.655 4.640 -0.002 0.000 0.197 185 D C 2.021 178.280 176.300 -0.069 0.000 0.984 185 D CA 1.847 55.801 54.000 -0.078 0.000 0.826 185 D CB -0.582 40.178 40.800 -0.067 0.000 0.973 185 D HN 0.746 nan 8.370 nan 0.000 0.460 186 A N 0.125 122.908 122.820 -0.062 0.000 2.167 186 A HA 0.406 4.725 4.320 -0.002 0.000 0.214 186 A C 1.273 178.828 177.584 -0.049 0.000 1.151 186 A CA 1.274 53.280 52.037 -0.051 0.000 0.735 186 A CB -0.388 18.586 19.000 -0.044 0.000 0.802 186 A HN 0.361 nan 8.150 nan 0.000 0.467 187 G N -1.745 107.019 108.800 -0.061 0.000 2.796 187 G HA2 0.035 3.994 3.960 -0.002 0.000 0.571 187 G HA3 0.035 3.994 3.960 -0.002 0.000 0.571 187 G C -0.635 174.235 174.900 -0.050 0.000 1.370 187 G CA -0.389 44.680 45.100 -0.051 0.000 0.856 187 G HN 0.529 nan 8.290 nan 0.000 0.538 188 L N 1.053 122.253 121.223 -0.039 0.000 2.436 188 L HA 0.580 4.919 4.340 -0.002 0.000 0.265 188 L C 1.036 177.822 176.870 -0.140 0.000 1.168 188 L CA 0.153 54.922 54.840 -0.118 0.000 0.815 188 L CB 1.178 43.131 42.059 -0.176 0.000 1.109 188 L HN 0.914 nan 8.230 nan 0.000 0.462 189 Q N 0.964 120.637 119.800 -0.212 0.000 2.356 189 Q HA 0.585 4.924 4.340 -0.002 0.000 0.270 189 Q C -1.365 174.472 176.000 -0.271 0.000 1.058 189 Q CA -0.917 54.768 55.803 -0.197 0.000 0.802 189 Q CB 1.851 30.537 28.738 -0.086 0.000 1.303 189 Q HN 0.243 nan 8.270 nan 0.000 0.444 190 V N 2.786 122.556 119.914 -0.240 0.000 2.521 190 V HA 0.089 4.209 4.120 -0.002 0.000 0.286 190 V C 0.006 176.091 176.094 -0.014 0.000 1.034 190 V CA -0.333 61.899 62.300 -0.113 0.000 1.045 190 V CB 1.185 33.023 31.823 0.026 0.000 0.974 190 V HN 0.639 nan 8.190 nan 0.000 0.480 191 V N 6.506 126.445 119.914 0.041 0.000 2.432 191 V HA 0.620 4.739 4.120 -0.002 0.000 0.271 191 V C 1.232 177.372 176.094 0.078 0.000 1.046 191 V CA 0.987 63.337 62.300 0.084 0.000 0.945 191 V CB 0.124 32.064 31.823 0.194 0.000 0.992 191 V HN 1.229 nan 8.190 nan 0.000 0.471 192 G N 4.594 113.415 108.800 0.034 0.000 2.675 192 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.312 192 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.312 192 G C 0.269 175.201 174.900 0.053 0.000 1.186 192 G CA 0.458 45.574 45.100 0.026 0.000 0.965 192 G HN 1.926 nan 8.290 nan 0.000 0.548 193 A N 0.490 123.343 122.820 0.054 0.000 2.609 193 A HA 0.842 5.161 4.320 -0.002 0.000 0.291 193 A C -2.825 174.739 177.584 -0.032 0.000 1.096 193 A CA 0.006 52.066 52.037 0.038 0.000 0.684 193 A CB 1.412 20.424 19.000 0.020 0.000 1.282 193 A HN 0.954 nan 8.150 nan 0.000 0.412 194 P HA 0.209 nan 4.420 nan 0.000 0.271 194 P C -0.889 176.335 177.300 -0.126 0.000 1.218 194 P CA 0.042 62.862 63.100 -0.466 0.000 0.780 194 P CB 0.448 31.441 31.700 -1.178 0.000 0.901 195 Q N 1.972 121.789 119.800 0.028 0.000 2.297 195 Q HA 0.197 4.536 4.340 -0.002 0.000 0.267 195 Q C 0.049 176.221 176.000 0.288 0.000 1.006 195 Q CA 0.364 56.279 55.803 0.186 0.000 0.896 195 Q CB 0.547 29.444 28.738 0.265 0.000 1.186 195 Q HN 0.308 nan 8.270 nan 0.000 0.392 196 R N 2.813 123.483 120.500 0.282 0.000 2.534 196 R HA 0.611 4.950 4.340 -0.002 0.000 0.301 196 R C -1.237 175.331 176.300 0.446 0.000 0.961 196 R CA -0.575 55.689 56.100 0.274 0.000 0.871 196 R CB 1.254 31.613 30.300 0.098 0.000 1.170 196 R HN 0.712 nan 8.270 nan 0.000 0.446 197 W N 0.095 121.435 121.300 0.067 0.000 3.005 197 W HA 0.577 5.236 4.660 -0.001 0.000 0.343 197 W C -2.007 174.579 176.519 0.111 0.000 1.243 197 W CA -1.109 56.284 57.345 0.080 0.000 1.186 197 W CB 0.562 30.073 29.460 0.084 0.000 1.453 197 W HN 0.116 nan 8.180 nan 0.000 0.575 198 V N 3.190 123.210 119.914 0.177 0.000 2.394 198 V HA 0.443 4.562 4.120 -0.002 0.000 0.282 198 V C -0.000 176.159 176.094 0.108 0.000 1.031 198 V CA -0.709 61.628 62.300 0.061 0.000 0.881 198 V CB 0.972 32.850 31.823 0.091 0.000 0.982 198 V HN 0.481 nan 8.190 nan 0.000 0.451 199 I N 4.183 124.779 120.570 0.043 0.000 2.404 199 I HA 0.343 4.512 4.170 -0.002 0.000 0.293 199 I C -0.194 175.993 176.117 0.117 0.000 0.992 199 I CA -0.782 60.603 61.300 0.141 0.000 1.149 199 I CB 2.061 40.177 38.000 0.193 0.000 1.315 199 I HN 0.666 nan 8.210 nan 0.000 0.446 200 D N 6.031 126.501 120.400 0.117 0.000 2.745 200 D HA 0.329 4.968 4.640 -0.002 0.000 0.229 200 D C -0.176 176.182 176.300 0.095 0.000 1.088 200 D CA -0.044 54.008 54.000 0.087 0.000 1.054 200 D CB 0.134 40.977 40.800 0.072 0.000 1.132 200 D HN 0.473 nan 8.370 nan 0.000 0.464 201 A N 0.968 123.852 122.820 0.106 0.000 2.566 201 A HA 0.428 4.748 4.320 -0.002 0.000 0.292 201 A C -0.387 177.231 177.584 0.056 0.000 1.112 201 A CA -1.000 51.096 52.037 0.098 0.000 0.707 201 A CB 1.396 20.508 19.000 0.186 0.000 1.302 201 A HN 0.281 nan 8.150 nan 0.000 0.409 202 N N 1.437 120.132 118.700 -0.009 0.000 2.518 202 N HA 0.011 4.750 4.740 -0.002 0.000 0.266 202 N C 1.319 176.762 175.510 -0.110 0.000 1.196 202 N CA -0.009 53.017 53.050 -0.040 0.000 0.947 202 N CB 0.488 38.894 38.487 -0.135 0.000 1.098 202 N HN 0.874 nan 8.380 nan 0.000 0.450 203 W N 5.009 126.294 121.300 -0.026 0.000 2.350 203 W HA -0.123 4.536 4.660 -0.001 0.000 0.289 203 W C 0.838 177.223 176.519 -0.225 0.000 1.215 203 W CA 0.414 57.736 57.345 -0.040 0.000 1.236 203 W CB -0.505 29.045 29.460 0.149 0.000 1.130 203 W HN 0.525 nan 8.180 nan 0.000 0.541 204 K N 1.012 120.731 120.400 -1.134 0.000 2.211 204 K HA -0.139 4.181 4.320 -0.002 0.000 0.204 204 K C 2.193 178.285 176.600 -0.847 0.000 1.047 204 K CA 1.743 57.316 56.287 -1.191 0.000 0.935 204 K CB -0.355 31.397 32.500 -1.246 0.000 0.728 204 K HN 0.272 nan 8.250 nan 0.000 0.452 205 L N -0.409 120.325 121.223 -0.815 0.000 2.156 205 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 205 L C 2.488 178.458 176.870 -1.500 0.000 1.095 205 L CA 1.150 55.430 54.840 -0.932 0.000 0.770 205 L CB -0.588 41.004 42.059 -0.779 0.000 0.914 205 L HN 0.299 nan 8.230 nan 0.000 0.439 206 G N -0.435 107.243 108.800 -1.869 0.000 2.394 206 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.215 206 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.215 206 G C 1.794 175.844 174.900 -1.416 0.000 1.165 206 G CA 0.711 44.294 45.100 -2.529 0.000 0.784 206 G HN 0.425 nan 8.290 nan 0.000 0.535 207 A N 1.170 123.386 122.820 -1.006 0.000 1.877 207 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 207 A C 2.022 179.314 177.584 -0.486 0.000 1.186 207 A CA 2.242 54.073 52.037 -0.344 0.000 0.620 207 A CB -0.718 18.197 19.000 -0.141 0.000 0.822 207 A HN 0.412 nan 8.150 nan 0.000 0.443 208 D N -0.358 119.632 120.400 -0.683 0.000 2.133 208 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 208 D C 1.931 178.118 176.300 -0.187 0.000 0.997 208 D CA 1.660 55.372 54.000 -0.480 0.000 0.840 208 D CB -0.175 40.392 40.800 -0.389 0.000 0.947 208 D HN 0.478 nan 8.370 nan 0.000 0.452 209 N N -0.713 117.874 118.700 -0.188 0.000 2.058 209 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 209 N C 1.702 177.294 175.510 0.137 0.000 1.037 209 N CA 1.039 54.083 53.050 -0.010 0.000 0.848 209 N CB -0.390 38.158 38.487 0.102 0.000 1.021 209 N HN 0.215 nan 8.380 nan 0.000 0.422 210 F N 0.661 120.714 119.950 0.171 0.000 2.325 210 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 210 F C 2.339 178.372 175.800 0.387 0.000 1.090 210 F CA 0.178 58.408 58.000 0.383 0.000 1.392 210 F CB -0.479 38.816 39.000 0.491 0.000 1.053 210 F HN -0.123 nan 8.300 nan 0.000 0.521 211 V N -0.894 119.225 119.914 0.341 0.000 2.515 211 V HA -0.081 4.038 4.120 -0.002 0.000 0.250 211 V C 1.870 178.102 176.094 0.228 0.000 1.058 211 V CA 2.152 64.598 62.300 0.242 0.000 1.064 211 V CB -0.271 31.619 31.823 0.112 0.000 0.675 211 V HN 0.422 nan 8.190 nan 0.000 0.461 212 G N -1.636 107.356 108.800 0.319 0.000 3.934 212 G HA2 0.087 4.047 3.960 -0.002 0.000 0.212 212 G HA3 0.087 4.047 3.960 -0.002 0.000 0.212 212 G C -0.296 174.904 174.900 0.500 0.000 1.126 212 G CA 0.180 45.537 45.100 0.428 0.000 0.877 212 G HN 0.377 nan 8.290 nan 0.000 0.556 213 D N 1.529 122.107 120.400 0.296 0.000 2.467 213 D HA 0.612 5.251 4.640 -0.002 0.000 0.220 213 D C 1.104 177.532 176.300 0.213 0.000 1.103 213 D CA 0.048 54.202 54.000 0.256 0.000 0.886 213 D CB 1.427 42.333 40.800 0.175 0.000 1.025 213 D HN 0.078 nan 8.370 nan 0.000 0.514 214 A N 3.959 126.924 122.820 0.241 0.000 2.063 214 A HA -0.090 4.229 4.320 -0.002 0.000 0.211 214 A C 1.654 179.502 177.584 0.440 0.000 1.177 214 A CA 0.021 52.178 52.037 0.200 0.000 0.759 214 A CB -0.436 18.578 19.000 0.023 0.000 0.857 214 A HN 0.606 nan 8.150 nan 0.000 0.468 215 Y N 2.365 122.877 120.300 0.352 0.000 2.139 215 Y HA -0.347 4.202 4.550 -0.002 0.000 0.282 215 Y C 2.520 178.500 175.900 0.132 0.000 1.179 215 Y CA 2.225 60.426 58.100 0.168 0.000 1.161 215 Y CB -0.635 37.830 38.460 0.009 0.000 0.970 215 Y HN 0.741 nan 8.280 nan 0.000 0.511 216 H N -2.461 116.616 119.070 0.012 0.000 2.489 216 H HA -0.060 4.495 4.556 -0.002 0.000 0.293 216 H C 1.660 176.920 175.328 -0.112 0.000 1.066 216 H CA 1.532 57.491 56.048 -0.148 0.000 1.305 216 H CB -1.201 28.515 29.762 -0.077 0.000 1.386 216 H HN 0.285 nan 8.280 nan 0.000 0.551 217 T N 1.895 116.156 114.554 -0.487 0.000 2.653 217 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 217 T C 2.239 176.846 174.700 -0.155 0.000 1.035 217 T CA 2.245 64.185 62.100 -0.267 0.000 1.154 217 T CB -0.266 68.572 68.868 -0.049 0.000 0.862 217 T HN 0.363 nan 8.240 nan 0.000 0.441 218 M N -0.676 118.875 119.600 -0.082 0.000 2.213 218 M HA -0.007 4.472 4.480 -0.002 0.000 0.263 218 M C 2.287 178.504 176.300 -0.139 0.000 1.062 218 M CA 1.415 56.672 55.300 -0.073 0.000 1.105 218 M CB -0.236 32.356 32.600 -0.012 0.000 1.385 218 M HN 0.242 nan 8.290 nan 0.000 0.417 219 M N -0.675 118.802 119.600 -0.204 0.000 2.738 219 M HA 0.065 4.544 4.480 -0.002 0.000 0.256 219 M C 1.990 178.149 176.300 -0.234 0.000 1.253 219 M CA 1.513 56.692 55.300 -0.201 0.000 1.223 219 M CB -0.253 32.220 32.600 -0.212 0.000 1.263 219 M HN -0.052 nan 8.290 nan 0.000 0.521 220 T N 0.325 114.691 114.554 -0.313 0.000 2.720 220 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 220 T C 0.861 175.243 174.700 -0.530 0.000 1.037 220 T CA 1.484 63.321 62.100 -0.439 0.000 1.144 220 T CB -0.434 68.113 68.868 -0.534 0.000 0.864 220 T HN 0.396 nan 8.240 nan 0.000 0.444 221 H N 0.062 118.997 119.070 -0.225 0.000 2.488 221 H HA 0.391 4.946 4.556 -0.002 0.000 0.294 221 H C 1.765 176.900 175.328 -0.322 0.000 1.088 221 H CA -0.217 55.620 56.048 -0.352 0.000 1.086 221 H CB 0.165 29.689 29.762 -0.396 0.000 1.569 221 H HN 0.076 nan 8.280 nan 0.000 0.548 222 R N 1.777 122.176 120.500 -0.168 0.000 2.117 222 R HA -0.170 4.170 4.340 -0.002 0.000 0.243 222 R C 2.176 178.386 176.300 -0.151 0.000 1.143 222 R CA 1.819 57.833 56.100 -0.143 0.000 0.968 222 R CB -0.371 29.852 30.300 -0.128 0.000 0.863 222 R HN 0.351 nan 8.270 nan 0.000 0.444 223 S N -0.394 115.202 115.700 -0.174 0.000 2.359 223 S HA -0.193 4.276 4.470 -0.002 0.000 0.224 223 S C 1.922 176.398 174.600 -0.206 0.000 1.035 223 S CA 1.579 59.674 58.200 -0.175 0.000 1.018 223 S CB -0.317 62.774 63.200 -0.181 0.000 0.876 223 S HN 0.220 nan 8.310 nan 0.000 0.448 224 M N 1.295 120.707 119.600 -0.314 0.000 2.229 224 M HA 0.094 4.573 4.480 -0.002 0.000 0.264 224 M C 2.369 178.562 176.300 -0.179 0.000 1.063 224 M CA 0.718 55.806 55.300 -0.353 0.000 1.114 224 M CB -1.648 30.429 32.600 -0.871 0.000 1.387 224 M HN 0.263 nan 8.290 nan 0.000 0.420 225 V N 0.872 120.692 119.914 -0.156 0.000 2.332 225 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 225 V C 2.294 178.350 176.094 -0.064 0.000 1.055 225 V CA 1.757 64.002 62.300 -0.092 0.000 1.038 225 V CB -0.744 31.024 31.823 -0.092 0.000 0.651 225 V HN 0.494 nan 8.190 nan 0.000 0.450 226 E N -0.090 120.063 120.200 -0.077 0.000 2.150 226 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 226 E C 2.043 178.617 176.600 -0.043 0.000 0.985 226 E CA 0.958 57.323 56.400 -0.057 0.000 0.814 226 E CB -0.120 29.539 29.700 -0.068 0.000 0.752 226 E HN 0.523 nan 8.360 nan 0.000 0.466 227 L N -0.345 120.847 121.223 -0.053 0.000 2.554 227 L HA 0.108 4.447 4.340 -0.002 0.000 0.226 227 L C 1.403 178.295 176.870 0.037 0.000 1.137 227 L CA 0.484 55.312 54.840 -0.018 0.000 0.863 227 L CB -0.068 41.962 42.059 -0.048 0.000 0.985 227 L HN 0.286 nan 8.230 nan 0.000 0.451 228 G N 0.058 108.871 108.800 0.022 0.000 2.141 228 G HA2 -0.283 3.677 3.960 -0.002 0.000 0.242 228 G HA3 -0.283 3.677 3.960 -0.002 0.000 0.242 228 G C 0.597 175.544 174.900 0.077 0.000 0.982 228 G CA 0.274 45.402 45.100 0.046 0.000 0.662 228 G HN 0.293 nan 8.290 nan 0.000 0.527 229 L N 0.169 121.445 121.223 0.089 0.000 2.408 229 L HA 0.651 4.990 4.340 -0.002 0.000 0.215 229 L C 1.850 178.885 176.870 0.275 0.000 1.081 229 L CA 1.394 56.346 54.840 0.186 0.000 0.840 229 L CB 0.108 42.303 42.059 0.226 0.000 1.002 229 L HN 0.511 nan 8.230 nan 0.000 0.468 230 A N -0.592 122.334 122.820 0.177 0.000 2.294 230 A HA 0.660 4.980 4.320 -0.002 0.000 0.330 230 A C -2.403 175.164 177.584 -0.028 0.000 1.133 230 A CA -1.525 50.597 52.037 0.142 0.000 0.836 230 A CB -0.013 19.019 19.000 0.054 0.000 1.190 230 A HN -0.135 nan 8.150 nan 0.000 0.492 231 P HA 0.118 nan 4.420 nan 0.000 0.263 231 P C -1.892 175.304 177.300 -0.173 0.000 1.195 231 P CA -0.662 62.320 63.100 -0.196 0.000 0.762 231 P CB 0.293 31.692 31.700 -0.502 0.000 0.799 232 P HA -0.034 nan 4.420 nan 0.000 0.227 232 P C 0.166 177.494 177.300 0.046 0.000 1.161 232 P CA 0.870 63.965 63.100 -0.007 0.000 0.788 232 P CB 0.262 31.972 31.700 0.016 0.000 0.822 233 D N 1.548 122.008 120.400 0.099 0.000 2.358 233 D HA 0.054 4.693 4.640 -0.002 0.000 0.258 233 D C -1.401 175.080 176.300 0.302 0.000 1.223 233 D CA -2.143 51.975 54.000 0.196 0.000 0.886 233 D CB 0.951 41.901 40.800 0.251 0.000 1.120 233 D HN 0.004 nan 8.370 nan 0.000 0.482 234 P HA -0.104 nan 4.420 nan 0.000 0.225 234 P C 0.503 178.079 177.300 0.459 0.000 1.148 234 P CA 0.976 64.272 63.100 0.327 0.000 0.779 234 P CB 0.238 32.057 31.700 0.198 0.000 0.780 235 Q N -1.274 118.761 119.800 0.392 0.000 2.246 235 Q HA 0.095 4.434 4.340 -0.002 0.000 0.202 235 Q C 1.439 177.585 176.000 0.244 0.000 0.883 235 Q CA -0.204 55.785 55.803 0.310 0.000 0.952 235 Q CB -0.430 28.441 28.738 0.222 0.000 1.078 235 Q HN 0.385 nan 8.270 nan 0.000 0.493 236 F N -0.501 119.576 119.950 0.211 0.000 2.192 236 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 236 F C 1.791 177.664 175.800 0.121 0.000 1.079 236 F CA 1.147 59.290 58.000 0.239 0.000 1.303 236 F CB -0.237 38.875 39.000 0.186 0.000 1.024 236 F HN -0.034 nan 8.300 nan 0.000 0.494 237 A N 0.877 122.962 122.820 -1.225 0.000 2.251 237 A HA 0.255 4.574 4.320 -0.002 0.000 0.209 237 A C 2.048 179.151 177.584 -0.803 0.000 1.187 237 A CA 0.237 51.520 52.037 -1.257 0.000 0.823 237 A CB -0.937 16.985 19.000 -1.796 0.000 0.846 237 A HN 0.558 nan 8.150 nan 0.000 0.486 238 L N -1.596 119.229 121.223 -0.663 0.000 2.201 238 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 238 L C 0.382 176.947 176.870 -0.508 0.000 1.105 238 L CA 0.669 55.184 54.840 -0.542 0.000 0.775 238 L CB -0.447 41.282 42.059 -0.549 0.000 0.913 238 L HN 0.513 nan 8.230 nan 0.000 0.440 239 Y N 0.556 120.795 120.300 -0.101 0.000 2.767 239 Y HA 0.490 5.039 4.550 -0.002 0.000 0.354 239 Y C 0.880 176.780 175.900 0.001 0.000 1.292 239 Y CA -0.362 57.731 58.100 -0.012 0.000 1.749 239 Y CB -0.186 38.297 38.460 0.038 0.000 1.841 239 Y HN -0.002 nan 8.280 nan 0.000 0.454 240 G N 0.139 108.962 108.800 0.038 0.000 2.489 240 G HA2 0.511 4.470 3.960 -0.002 0.000 0.305 240 G HA3 0.511 4.470 3.960 -0.002 0.000 0.305 240 G C -1.948 172.930 174.900 -0.037 0.000 1.311 240 G CA -0.842 44.283 45.100 0.041 0.000 0.813 240 G HN 0.074 nan 8.290 nan 0.000 0.480 241 E N -1.160 118.989 120.200 -0.085 0.000 2.308 241 E HA 0.562 4.911 4.350 -0.002 0.000 0.275 241 E C -1.740 174.760 176.600 -0.166 0.000 0.890 241 E CA -0.716 55.523 56.400 -0.268 0.000 0.754 241 E CB 1.699 30.936 29.700 -0.772 0.000 1.207 241 E HN 0.596 nan 8.360 nan 0.000 0.426 242 H N 3.736 122.685 119.070 -0.202 0.000 2.551 242 H HA 0.582 5.137 4.556 -0.001 0.000 0.321 242 H C -1.003 174.260 175.328 -0.108 0.000 1.028 242 H CA -0.395 55.611 56.048 -0.071 0.000 1.215 242 H CB 0.372 30.181 29.762 0.079 0.000 1.414 242 H HN 0.411 nan 8.280 nan 0.000 0.480 243 I N 6.219 126.604 120.570 -0.309 0.000 2.498 243 I HA 0.275 4.444 4.170 -0.002 0.000 0.290 243 I C -0.546 175.465 176.117 -0.176 0.000 1.032 243 I CA -0.729 60.383 61.300 -0.314 0.000 1.073 243 I CB 1.538 39.234 38.000 -0.506 0.000 1.251 243 I HN 0.714 nan 8.210 nan 0.000 0.426 244 H N 2.680 121.656 119.070 -0.157 0.000 2.941 244 H HA 0.703 5.258 4.556 -0.002 0.000 0.344 244 H C -1.676 173.618 175.328 -0.056 0.000 1.235 244 H CA -0.706 55.289 56.048 -0.088 0.000 1.149 244 H CB 2.380 32.115 29.762 -0.046 0.000 1.885 244 H HN 0.450 nan 8.280 nan 0.000 0.558 245 T N -0.603 114.001 114.554 0.084 0.000 2.812 245 T HA 0.479 4.828 4.350 -0.002 0.000 0.294 245 T C 0.235 174.921 174.700 -0.022 0.000 1.159 245 T CA 0.057 62.162 62.100 0.008 0.000 1.008 245 T CB 1.668 70.599 68.868 0.105 0.000 1.289 245 T HN 0.899 nan 8.240 nan 0.000 0.514 246 G N -0.278 108.445 108.800 -0.129 0.000 2.683 246 G HA2 0.342 4.301 3.960 -0.002 0.000 0.260 246 G HA3 0.342 4.301 3.960 -0.002 0.000 0.260 246 G C -0.070 174.475 174.900 -0.591 0.000 1.238 246 G CA -0.011 44.870 45.100 -0.366 0.000 0.934 246 G HN 1.021 nan 8.290 nan 0.000 0.534 247 H N -1.124 117.351 119.070 -0.991 0.000 2.776 247 H HA -0.260 4.295 4.556 -0.001 0.000 0.300 247 H C 1.862 176.101 175.328 -1.815 0.000 1.161 247 H CA 1.452 56.361 56.048 -1.897 0.000 1.147 247 H CB -1.551 27.278 29.762 -1.555 0.000 1.366 247 H HN 1.912 nan 8.280 nan 0.000 0.397 248 G N -0.387 107.811 108.800 -1.004 0.000 2.184 248 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.264 248 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.264 248 G C 0.131 175.020 174.900 -0.018 0.000 0.975 248 G CA 0.621 45.444 45.100 -0.461 0.000 0.642 248 G HN 0.725 nan 8.290 nan 0.000 0.536 249 H N 0.686 119.789 119.070 0.054 0.000 2.562 249 H HA 0.604 5.159 4.556 -0.002 0.000 0.352 249 H C 0.758 176.173 175.328 0.145 0.000 1.125 249 H CA 0.561 56.706 56.048 0.161 0.000 1.379 249 H CB 1.377 31.182 29.762 0.071 0.000 1.464 249 H HN 0.762 nan 8.280 nan 0.000 0.563 250 G N 0.792 109.761 108.800 0.282 0.000 2.698 250 G HA2 0.525 4.484 3.960 -0.002 0.000 0.293 250 G HA3 0.525 4.484 3.960 -0.002 0.000 0.293 250 G C -1.424 173.492 174.900 0.027 0.000 1.437 250 G CA -0.871 44.298 45.100 0.115 0.000 0.852 250 G HN 0.674 nan 8.290 nan 0.000 0.499 251 L N -1.435 119.697 121.223 -0.152 0.000 2.671 251 L HA 1.015 5.355 4.340 -0.002 0.000 0.259 251 L C -0.206 176.411 176.870 -0.422 0.000 1.021 251 L CA -0.995 53.699 54.840 -0.243 0.000 0.871 251 L CB 1.892 43.839 42.059 -0.187 0.000 1.472 251 L HN 1.028 nan 8.230 nan 0.000 0.410 252 G N 1.023 109.423 108.800 -0.666 0.000 2.481 252 G HA2 0.802 4.761 3.960 -0.002 0.000 0.315 252 G HA3 0.802 4.761 3.960 -0.002 0.000 0.315 252 G C -1.308 173.471 174.900 -0.202 0.000 1.231 252 G CA -0.817 44.011 45.100 -0.455 0.000 0.968 252 G HN 0.636 nan 8.290 nan 0.000 0.482 253 I N 1.294 121.871 120.570 0.013 0.000 2.478 253 I HA 0.418 4.588 4.170 -0.002 0.000 0.287 253 I C -0.784 175.460 176.117 0.213 0.000 1.042 253 I CA -0.555 60.848 61.300 0.171 0.000 1.067 253 I CB 2.156 40.287 38.000 0.219 0.000 1.233 253 I HN 0.166 nan 8.210 nan 0.000 0.431 254 I N 4.645 125.403 120.570 0.314 0.000 2.465 254 I HA 0.654 4.823 4.170 -0.002 0.000 0.291 254 I C 0.372 176.660 176.117 0.285 0.000 1.014 254 I CA -0.375 61.116 61.300 0.318 0.000 1.093 254 I CB 2.198 40.463 38.000 0.442 0.000 1.267 254 I HN 0.664 nan 8.210 nan 0.000 0.431 255 G N 5.315 114.250 108.800 0.226 0.000 2.788 255 G HA2 0.733 4.692 3.960 -0.002 0.000 0.293 255 G HA3 0.733 4.692 3.960 -0.002 0.000 0.293 255 G C -2.946 172.028 174.900 0.123 0.000 1.305 255 G CA -1.395 43.783 45.100 0.130 0.000 1.005 255 G HN 0.306 nan 8.290 nan 0.000 0.496 256 P HA 0.280 nan 4.420 nan 0.000 0.274 256 P C -2.498 174.671 177.300 -0.219 0.000 1.237 256 P CA -1.046 62.022 63.100 -0.054 0.000 0.793 256 P CB 0.795 32.455 31.700 -0.067 0.000 0.977 257 P HA 0.170 nan 4.420 nan 0.000 0.272 257 P C -1.962 175.136 177.300 -0.338 0.000 1.240 257 P CA -1.456 61.138 63.100 -0.844 0.000 0.791 257 P CB -0.785 30.407 31.700 -0.847 0.000 0.978 258 P HA -0.130 nan 4.420 nan 0.000 0.217 258 P C 1.255 178.517 177.300 -0.064 0.000 1.151 258 P CA 1.915 64.972 63.100 -0.072 0.000 0.849 258 P CB -0.420 31.278 31.700 -0.003 0.000 0.787 259 G N -1.674 107.082 108.800 -0.073 0.000 3.424 259 G HA2 0.247 4.206 3.960 -0.002 0.000 0.263 259 G HA3 0.247 4.206 3.960 -0.002 0.000 0.263 259 G C 0.136 175.006 174.900 -0.049 0.000 1.310 259 G CA -0.009 45.064 45.100 -0.044 0.000 1.089 259 G HN 0.179 nan 8.290 nan 0.000 0.534 260 M N 1.448 121.008 119.600 -0.066 0.000 2.134 260 M HA 0.274 4.753 4.480 -0.002 0.000 0.249 260 M C -2.959 173.309 176.300 -0.054 0.000 0.955 260 M CA -1.526 53.742 55.300 -0.055 0.000 1.037 260 M CB 3.039 35.600 32.600 -0.065 0.000 2.110 260 M HN -0.116 nan 8.290 nan 0.000 0.449 261 P HA 0.451 nan 4.420 nan 0.000 0.282 261 P C -1.297 175.980 177.300 -0.038 0.000 1.262 261 P CA -0.233 62.842 63.100 -0.041 0.000 0.773 261 P CB 0.811 32.493 31.700 -0.030 0.000 0.879 262 L N 4.839 126.030 121.223 -0.053 0.000 2.354 262 L HA 0.505 4.844 4.340 -0.002 0.000 0.269 262 L C -2.059 174.776 176.870 -0.060 0.000 1.005 262 L CA -2.440 52.371 54.840 -0.048 0.000 0.819 262 L CB 1.661 43.683 42.059 -0.061 0.000 1.311 262 L HN 0.190 nan 8.230 nan 0.000 0.423 263 P HA 0.007 nan 4.420 nan 0.000 0.263 263 P C -0.684 176.560 177.300 -0.094 0.000 1.175 263 P CA 0.121 63.203 63.100 -0.029 0.000 0.761 263 P CB 0.383 32.099 31.700 0.027 0.000 0.794 264 E N 1.536 121.650 120.200 -0.143 0.000 2.408 264 E HA 0.111 4.460 4.350 -0.002 0.000 0.259 264 E C -0.093 176.340 176.600 -0.278 0.000 1.110 264 E CA -0.311 55.866 56.400 -0.372 0.000 0.929 264 E CB -0.036 29.329 29.700 -0.559 0.000 0.971 264 E HN 0.358 nan 8.360 nan 0.000 0.438 265 F N 0.979 120.748 119.950 -0.301 0.000 3.074 265 F HA -0.301 4.225 4.527 -0.001 0.000 0.287 265 F C 0.712 176.308 175.800 -0.340 0.000 0.932 265 F CA 0.282 57.986 58.000 -0.493 0.000 0.995 265 F CB -1.745 37.180 39.000 -0.125 0.000 0.966 265 F HN 0.616 nan 8.300 nan 0.000 0.721 266 M N -1.377 118.091 119.600 -0.220 0.000 2.762 266 M HA -0.286 4.193 4.480 -0.002 0.000 0.190 266 M C 1.280 177.629 176.300 0.081 0.000 0.586 266 M CA 1.374 56.641 55.300 -0.055 0.000 0.620 266 M CB -2.081 30.544 32.600 0.042 0.000 2.269 266 M HN 1.214 nan 8.290 nan 0.000 0.563 267 G N 0.883 109.729 108.800 0.076 0.000 2.225 267 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.267 267 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.267 267 G C 0.056 175.044 174.900 0.145 0.000 1.024 267 G CA 0.458 45.639 45.100 0.135 0.000 0.784 267 G HN 0.558 nan 8.290 nan 0.000 0.507 268 L N 0.314 121.591 121.223 0.090 0.000 2.499 268 L HA 0.227 4.566 4.340 -0.002 0.000 0.281 268 L C -1.135 175.618 176.870 -0.194 0.000 1.234 268 L CA -1.491 53.269 54.840 -0.132 0.000 0.839 268 L CB 0.142 42.172 42.059 -0.047 0.000 1.104 268 L HN -0.011 nan 8.230 nan 0.000 0.500 269 P HA -0.013 nan 4.420 nan 0.000 0.267 269 P C 0.051 177.282 177.300 -0.114 0.000 1.201 269 P CA -0.068 62.884 63.100 -0.247 0.000 0.775 269 P CB 0.547 31.992 31.700 -0.425 0.000 0.854 270 E N 1.726 121.916 120.200 -0.017 0.000 2.070 270 E HA -0.269 4.080 4.350 -0.002 0.000 0.197 270 E C 1.730 178.304 176.600 -0.044 0.000 1.004 270 E CA 1.837 58.234 56.400 -0.005 0.000 0.805 270 E CB -0.513 29.207 29.700 0.034 0.000 0.744 270 E HN 0.559 nan 8.360 nan 0.000 0.451 271 N N 0.944 119.613 118.700 -0.053 0.000 2.223 271 N HA -0.169 4.570 4.740 -0.002 0.000 0.185 271 N C 1.572 177.022 175.510 -0.100 0.000 1.016 271 N CA 1.177 54.188 53.050 -0.065 0.000 0.863 271 N CB -0.175 38.280 38.487 -0.054 0.000 0.983 271 N HN 0.153 nan 8.380 nan 0.000 0.429 272 I N 1.053 121.543 120.570 -0.134 0.000 2.286 272 I HA -0.089 4.081 4.170 -0.002 0.000 0.245 272 I C 2.432 178.449 176.117 -0.167 0.000 1.104 272 I CA 0.415 61.623 61.300 -0.153 0.000 1.397 272 I CB -1.104 36.782 38.000 -0.190 0.000 1.072 272 I HN -0.042 nan 8.210 nan 0.000 0.417 273 V N 0.869 120.682 119.914 -0.167 0.000 2.343 273 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 273 V C 2.530 178.475 176.094 -0.248 0.000 1.051 273 V CA 1.620 63.764 62.300 -0.260 0.000 1.036 273 V CB -0.622 31.100 31.823 -0.168 0.000 0.654 273 V HN 0.413 nan 8.190 nan 0.000 0.451 274 E N -0.118 119.995 120.200 -0.146 0.000 2.070 274 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 274 E C 2.287 178.811 176.600 -0.127 0.000 1.004 274 E CA 1.935 58.267 56.400 -0.112 0.000 0.805 274 E CB -0.090 29.565 29.700 -0.075 0.000 0.744 274 E HN 0.712 nan 8.360 nan 0.000 0.451 275 E N 0.192 120.313 120.200 -0.131 0.000 2.072 275 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 275 E C 2.344 178.854 176.600 -0.150 0.000 0.982 275 E CA 1.079 57.404 56.400 -0.124 0.000 0.803 275 E CB -0.202 29.430 29.700 -0.114 0.000 0.755 275 E HN 0.221 nan 8.360 nan 0.000 0.453 276 L N 0.354 121.460 121.223 -0.194 0.000 2.083 276 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 276 L C 1.817 178.562 176.870 -0.210 0.000 1.083 276 L CA 1.744 56.453 54.840 -0.218 0.000 0.752 276 L CB -0.514 41.390 42.059 -0.258 0.000 0.899 276 L HN -0.074 nan 8.230 nan 0.000 0.433 277 E N 0.166 120.227 120.200 -0.231 0.000 2.204 277 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 277 E C 2.226 178.764 176.600 -0.103 0.000 0.990 277 E CA 1.256 57.560 56.400 -0.161 0.000 0.821 277 E CB -0.131 29.483 29.700 -0.143 0.000 0.750 277 E HN 0.650 nan 8.360 nan 0.000 0.477 278 R N 0.461 120.897 120.500 -0.106 0.000 2.237 278 R HA 0.092 4.431 4.340 -0.002 0.000 0.195 278 R C 1.857 178.103 176.300 -0.090 0.000 0.956 278 R CA 0.205 56.255 56.100 -0.084 0.000 1.029 278 R CB 0.292 30.548 30.300 -0.074 0.000 0.972 278 R HN -0.033 nan 8.270 nan 0.000 0.493 279 R N 0.092 120.525 120.500 -0.112 0.000 2.140 279 R HA 0.231 4.570 4.340 -0.002 0.000 0.213 279 R C 0.408 176.631 176.300 -0.128 0.000 1.059 279 R CA 0.360 56.389 56.100 -0.118 0.000 1.000 279 R CB 0.160 30.381 30.300 -0.132 0.000 0.910 279 R HN 0.118 nan 8.270 nan 0.000 0.455 280 L N 1.047 122.186 121.223 -0.140 0.000 2.375 280 L HA 0.227 4.566 4.340 -0.002 0.000 0.268 280 L C 0.716 177.511 176.870 -0.126 0.000 1.058 280 L CA -0.792 53.952 54.840 -0.161 0.000 0.803 280 L CB 1.468 43.418 42.059 -0.182 0.000 1.212 280 L HN 0.118 nan 8.230 nan 0.000 0.451 281 T N -1.855 112.615 114.554 -0.141 0.000 2.856 281 T HA 0.124 4.474 4.350 -0.002 0.000 0.306 281 T C -1.900 172.765 174.700 -0.059 0.000 1.062 281 T CA -1.287 60.761 62.100 -0.086 0.000 1.083 281 T CB 0.898 69.727 68.868 -0.066 0.000 0.984 281 T HN 0.364 nan 8.240 nan 0.000 0.542 282 P HA -0.094 nan 4.420 nan 0.000 0.216 282 P C 1.269 178.577 177.300 0.012 0.000 1.150 282 P CA 1.142 64.243 63.100 0.002 0.000 0.843 282 P CB 0.033 31.734 31.700 0.002 0.000 0.787 283 E N -0.570 119.639 120.200 0.015 0.000 2.077 283 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 283 E C 2.166 178.798 176.600 0.054 0.000 0.989 283 E CA 1.183 57.611 56.400 0.046 0.000 0.800 283 E CB -0.671 29.101 29.700 0.120 0.000 0.746 283 E HN 0.397 nan 8.360 nan 0.000 0.452 284 Q N -0.070 119.682 119.800 -0.081 0.000 2.079 284 Q HA -0.094 4.245 4.340 -0.002 0.000 0.200 284 Q C 2.272 178.278 176.000 0.011 0.000 0.974 284 Q CA 1.232 56.901 55.803 -0.224 0.000 0.840 284 Q CB 0.005 28.439 28.738 -0.506 0.000 0.898 284 Q HN 0.156 nan 8.270 nan 0.000 0.430 285 V N 1.420 121.365 119.914 0.053 0.000 2.287 285 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 285 V C 2.041 178.307 176.094 0.287 0.000 1.053 285 V CA 1.765 64.192 62.300 0.212 0.000 1.027 285 V CB -0.427 31.488 31.823 0.152 0.000 0.646 285 V HN 0.319 nan 8.190 nan 0.000 0.447 286 E N -0.329 119.958 120.200 0.146 0.000 2.208 286 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 286 E C 2.102 178.753 176.600 0.084 0.000 0.988 286 E CA 0.900 57.353 56.400 0.088 0.000 0.828 286 E CB -0.195 29.522 29.700 0.028 0.000 0.763 286 E HN 0.585 nan 8.360 nan 0.000 0.478 287 I N 0.136 120.774 120.570 0.114 0.000 2.252 287 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 287 I C 2.154 178.453 176.117 0.304 0.000 1.102 287 I CA 0.729 62.138 61.300 0.182 0.000 1.385 287 I CB -0.160 37.975 38.000 0.225 0.000 1.064 287 I HN -0.013 nan 8.210 nan 0.000 0.414 288 F N 1.685 121.730 119.950 0.160 0.000 2.234 288 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 288 F C 2.584 178.463 175.800 0.132 0.000 1.087 288 F CA 1.220 59.334 58.000 0.190 0.000 1.340 288 F CB -0.456 38.680 39.000 0.225 0.000 1.031 288 F HN -0.119 nan 8.300 nan 0.000 0.500 289 R N 0.748 121.208 120.500 -0.067 0.000 2.113 289 R HA -0.173 4.166 4.340 -0.002 0.000 0.244 289 R C -1.053 174.907 176.300 -0.567 0.000 1.142 289 R CA 2.102 57.818 56.100 -0.641 0.000 0.953 289 R CB -1.578 28.417 30.300 -0.508 0.000 0.860 289 R HN 0.212 nan 8.270 nan 0.000 0.438 290 P HA 0.149 nan 4.420 nan 0.000 0.263 290 P C -0.788 176.427 177.300 -0.143 0.000 1.448 290 P CA 0.109 63.091 63.100 -0.197 0.000 0.983 290 P CB 0.568 32.219 31.700 -0.082 0.000 1.481 291 T N 0.622 115.058 114.554 -0.197 0.000 2.916 291 T HA 0.311 4.660 4.350 -0.002 0.000 0.303 291 T C 1.382 175.993 174.700 -0.148 0.000 1.025 291 T CA 0.504 62.550 62.100 -0.090 0.000 1.142 291 T CB 1.127 69.984 68.868 -0.018 0.000 0.947 291 T HN 0.028 nan 8.240 nan 0.000 0.544 292 A N 3.261 126.007 122.820 -0.123 0.000 2.026 292 A HA 0.525 4.844 4.320 -0.002 0.000 0.201 292 A C 0.053 177.281 177.584 -0.593 0.000 1.318 292 A CA 0.113 51.913 52.037 -0.396 0.000 0.857 292 A CB 0.472 19.166 19.000 -0.511 0.000 0.939 292 A HN 0.678 nan 8.150 nan 0.000 0.476 293 F N -0.542 119.558 119.950 0.251 0.000 2.569 293 F HA 0.663 5.189 4.527 -0.002 0.000 0.312 293 F C -0.616 175.427 175.800 0.405 0.000 1.109 293 F CA -0.711 57.527 58.000 0.397 0.000 0.919 293 F CB 1.885 41.091 39.000 0.344 0.000 1.211 293 F HN -0.126 nan 8.300 nan 0.000 0.446 294 I N 2.829 123.764 120.570 0.609 0.000 2.447 294 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 294 I C -1.129 175.258 176.117 0.450 0.000 1.023 294 I CA -0.710 60.832 61.300 0.402 0.000 1.083 294 I CB 1.900 40.052 38.000 0.254 0.000 1.245 294 I HN 0.717 nan 8.210 nan 0.000 0.434 295 H N 3.480 122.776 119.070 0.377 0.000 2.637 295 H HA 0.949 5.504 4.556 -0.001 0.000 0.363 295 H C -0.575 174.935 175.328 0.303 0.000 1.131 295 H CA -0.932 55.351 56.048 0.391 0.000 1.183 295 H CB 2.084 32.084 29.762 0.397 0.000 1.637 295 H HN 0.703 nan 8.280 nan 0.000 0.531 296 G N 0.316 109.343 108.800 0.379 0.000 2.608 296 G HA2 0.507 4.467 3.960 -0.002 0.000 0.291 296 G HA3 0.507 4.467 3.960 -0.002 0.000 0.291 296 G C -1.528 173.599 174.900 0.379 0.000 1.425 296 G CA -0.972 44.289 45.100 0.268 0.000 0.787 296 G HN 0.704 nan 8.290 nan 0.000 0.484 297 T N 0.303 115.067 114.554 0.349 0.000 2.879 297 T HA 0.481 4.830 4.350 -0.002 0.000 0.290 297 T C -0.420 174.551 174.700 0.453 0.000 0.993 297 T CA -0.312 62.040 62.100 0.420 0.000 0.975 297 T CB 1.721 70.864 68.868 0.458 0.000 0.981 297 T HN 0.512 nan 8.240 nan 0.000 0.439 298 V N 4.537 124.704 119.914 0.422 0.000 2.372 298 V HA 0.285 4.404 4.120 -0.002 0.000 0.261 298 V C 0.291 176.824 176.094 0.732 0.000 1.055 298 V CA -0.819 61.763 62.300 0.470 0.000 0.930 298 V CB -0.512 31.498 31.823 0.312 0.000 1.031 298 V HN 0.849 nan 8.190 nan 0.000 0.479 299 F N 9.658 130.092 119.950 0.807 0.000 2.635 299 F HA 0.105 4.631 4.527 -0.002 0.000 0.379 299 F C -0.885 175.322 175.800 0.678 0.000 1.094 299 F CA -0.840 57.529 58.000 0.614 0.000 1.300 299 F CB 1.011 40.156 39.000 0.242 0.000 1.035 299 F HN 0.387 nan 8.300 nan 0.000 0.581 300 P HA -0.079 nan 4.420 nan 0.000 0.217 300 P C -0.135 177.378 177.300 0.354 0.000 1.153 300 P CA 1.228 64.010 63.100 -0.530 0.000 0.843 300 P CB 0.168 31.407 31.700 -0.768 0.000 0.794 301 N N -0.956 117.985 118.700 0.401 0.000 2.307 301 N HA 0.119 4.858 4.740 -0.002 0.000 0.248 301 N C -0.586 175.166 175.510 0.402 0.000 1.322 301 N CA -0.334 53.048 53.050 0.553 0.000 0.861 301 N CB -0.388 38.304 38.487 0.341 0.000 1.303 301 N HN 0.050 nan 8.380 nan 0.000 0.498 302 L N 0.896 122.328 121.223 0.347 0.000 2.287 302 L HA 0.641 4.980 4.340 -0.002 0.000 0.287 302 L C -0.679 176.276 176.870 0.141 0.000 1.022 302 L CA -0.026 54.889 54.840 0.124 0.000 0.814 302 L CB 1.590 43.708 42.059 0.099 0.000 1.217 302 L HN 0.013 nan 8.230 nan 0.000 0.420 303 S N 5.235 120.911 115.700 -0.040 0.000 2.621 303 S HA 0.736 5.205 4.470 -0.002 0.000 0.302 303 S C -0.542 174.001 174.600 -0.095 0.000 1.093 303 S CA -0.537 57.691 58.200 0.046 0.000 1.017 303 S CB 1.527 64.784 63.200 0.095 0.000 1.077 303 S HN 0.549 nan 8.310 nan 0.000 0.517 304 I N 1.260 121.882 120.570 0.086 0.000 2.498 304 I HA 0.567 4.736 4.170 -0.002 0.000 0.290 304 I C 0.109 176.325 176.117 0.166 0.000 1.032 304 I CA -0.571 60.755 61.300 0.043 0.000 1.073 304 I CB 2.135 40.162 38.000 0.045 0.000 1.251 304 I HN 0.740 nan 8.210 nan 0.000 0.426 305 G N 3.886 112.635 108.800 -0.085 0.000 2.675 305 G HA2 0.331 4.291 3.960 -0.002 0.000 0.297 305 G HA3 0.331 4.291 3.960 -0.002 0.000 0.297 305 G C -1.243 173.149 174.900 -0.847 0.000 1.399 305 G CA -0.492 44.221 45.100 -0.644 0.000 0.981 305 G HN 0.707 nan 8.290 nan 0.000 0.519 306 N N 2.561 120.842 118.700 -0.699 0.000 2.564 306 N HA 0.562 5.302 4.740 -0.002 0.000 0.248 306 N C -1.007 174.367 175.510 -0.226 0.000 0.986 306 N CA -0.518 52.300 53.050 -0.387 0.000 0.921 306 N CB 0.802 39.251 38.487 -0.064 0.000 1.136 306 N HN 0.317 nan 8.380 nan 0.000 0.509 307 F N 2.137 121.820 119.950 -0.444 0.000 2.563 307 F HA 0.425 4.951 4.527 -0.001 0.000 0.316 307 F C -0.175 175.374 175.800 -0.419 0.000 1.076 307 F CA -1.193 56.604 58.000 -0.338 0.000 0.921 307 F CB 2.106 40.908 39.000 -0.329 0.000 1.209 307 F HN 0.056 nan 8.300 nan 0.000 0.462 308 L N 3.883 125.067 121.223 -0.066 0.000 2.262 308 L HA 0.605 4.944 4.340 -0.002 0.000 0.288 308 L C -1.109 175.852 176.870 0.150 0.000 1.035 308 L CA -0.251 54.579 54.840 -0.016 0.000 0.820 308 L CB 1.247 43.199 42.059 -0.178 0.000 1.204 308 L HN 0.783 nan 8.230 nan 0.000 0.424 309 M N 2.402 122.183 119.600 0.302 0.000 2.465 309 M HA 0.463 4.942 4.480 -0.002 0.000 0.284 309 M C -0.224 176.254 176.300 0.297 0.000 1.212 309 M CA -0.294 55.222 55.300 0.360 0.000 0.910 309 M CB 2.311 35.231 32.600 0.533 0.000 1.725 309 M HN 0.501 nan 8.290 nan 0.000 0.477 310 G N 1.345 110.283 108.800 0.230 0.000 2.467 310 G HA2 0.280 4.239 3.960 -0.002 0.000 0.257 310 G HA3 0.280 4.239 3.960 -0.002 0.000 0.257 310 G C 0.257 175.242 174.900 0.141 0.000 1.227 310 G CA -0.447 44.751 45.100 0.163 0.000 0.835 310 G HN 0.906 nan 8.290 nan 0.000 0.556 311 K N -0.271 120.176 120.400 0.079 0.000 2.459 311 K HA 0.125 4.444 4.320 -0.002 0.000 0.193 311 K C -0.150 176.461 176.600 0.018 0.000 1.030 311 K CA 0.803 57.100 56.287 0.017 0.000 1.026 311 K CB 0.029 32.512 32.500 -0.028 0.000 0.809 311 K HN 0.600 nan 8.250 nan 0.000 0.504 312 D N -1.636 118.796 120.400 0.054 0.000 2.792 312 D HA -0.063 4.577 4.640 -0.002 0.000 0.335 312 D C 0.552 176.918 176.300 0.109 0.000 1.353 312 D CA -0.760 53.297 54.000 0.094 0.000 0.839 312 D CB -0.063 40.778 40.800 0.069 0.000 1.396 312 D HN 0.079 nan 8.370 nan 0.000 0.479 313 H N -0.440 118.635 119.070 0.008 0.000 2.559 313 H HA 0.172 4.727 4.556 -0.002 0.000 0.273 313 H C 0.773 176.109 175.328 0.014 0.000 1.000 313 H CA 0.588 56.642 56.048 0.010 0.000 1.195 313 H CB -0.091 29.666 29.762 -0.008 0.000 1.368 313 H HN 0.349 nan 8.280 nan 0.000 0.592 314 L N 0.300 121.298 121.223 -0.375 0.000 2.766 314 L HA 0.243 4.582 4.340 -0.002 0.000 0.242 314 L C 0.179 176.982 176.870 -0.112 0.000 1.136 314 L CA -0.185 54.488 54.840 -0.278 0.000 0.933 314 L CB 0.531 42.367 42.059 -0.372 0.000 1.241 314 L HN -0.031 nan 8.230 nan 0.000 0.522 315 S N 0.668 116.334 115.700 -0.057 0.000 2.565 315 S HA 0.673 5.142 4.470 -0.002 0.000 0.290 315 S C 0.290 174.910 174.600 0.032 0.000 1.150 315 S CA -0.714 57.482 58.200 -0.006 0.000 1.058 315 S CB 1.999 65.204 63.200 0.009 0.000 1.032 315 S HN 0.188 nan 8.310 nan 0.000 0.510 316 A N 3.771 126.617 122.820 0.043 0.000 2.498 316 A HA 0.458 4.777 4.320 -0.002 0.000 0.239 316 A C -2.120 175.523 177.584 0.099 0.000 1.068 316 A CA -0.945 51.131 52.037 0.066 0.000 0.766 316 A CB -0.642 18.397 19.000 0.065 0.000 1.003 316 A HN 0.551 nan 8.150 nan 0.000 0.497 317 P HA 0.288 nan 4.420 nan 0.000 0.275 317 P C -0.248 177.156 177.300 0.173 0.000 1.228 317 P CA 0.092 63.281 63.100 0.148 0.000 0.786 317 P CB 1.180 32.960 31.700 0.134 0.000 0.927 318 T N -0.355 114.324 114.554 0.208 0.000 2.907 318 T HA 0.663 5.012 4.350 -0.002 0.000 0.292 318 T C -0.546 174.320 174.700 0.276 0.000 1.043 318 T CA -0.795 61.443 62.100 0.230 0.000 1.003 318 T CB 1.119 70.083 68.868 0.159 0.000 1.084 318 T HN 0.440 nan 8.240 nan 0.000 0.483 319 A N 2.830 125.831 122.820 0.302 0.000 2.388 319 A HA 0.682 5.001 4.320 -0.002 0.000 0.257 319 A C -0.354 177.444 177.584 0.357 0.000 1.095 319 A CA -0.523 51.679 52.037 0.275 0.000 0.791 319 A CB -0.518 18.682 19.000 0.334 0.000 1.029 319 A HN 1.079 nan 8.150 nan 0.000 0.489 320 F N 0.324 120.431 119.950 0.263 0.000 2.613 320 F HA 0.715 5.241 4.527 -0.002 0.000 0.310 320 F C -1.389 174.495 175.800 0.139 0.000 1.085 320 F CA -1.615 56.553 58.000 0.280 0.000 0.945 320 F CB 1.334 40.609 39.000 0.459 0.000 1.298 320 F HN 0.461 nan 8.300 nan 0.000 0.455 321 L N 2.093 123.436 121.223 0.200 0.000 2.322 321 L HA 0.798 5.137 4.340 -0.002 0.000 0.281 321 L C -0.619 176.259 176.870 0.015 0.000 1.014 321 L CA 0.046 54.875 54.840 -0.018 0.000 0.815 321 L CB 1.800 43.778 42.059 -0.136 0.000 1.247 321 L HN 0.998 nan 8.230 nan 0.000 0.421 322 T N 5.546 120.112 114.554 0.020 0.000 2.893 322 T HA 0.643 4.992 4.350 -0.002 0.000 0.293 322 T C -1.092 173.565 174.700 -0.071 0.000 1.027 322 T CA -0.572 61.530 62.100 0.003 0.000 0.988 322 T CB 0.697 69.700 68.868 0.226 0.000 1.043 322 T HN 0.544 nan 8.240 nan 0.000 0.461 323 L N 5.348 126.522 121.223 -0.081 0.000 2.334 323 L HA 0.772 5.111 4.340 -0.002 0.000 0.276 323 L C -0.010 176.828 176.870 -0.054 0.000 1.014 323 L CA -1.216 53.516 54.840 -0.180 0.000 0.815 323 L CB 1.653 43.466 42.059 -0.410 0.000 1.268 323 L HN 0.659 nan 8.230 nan 0.000 0.428 324 R N 3.216 123.572 120.500 -0.239 0.000 2.651 324 R HA 0.607 4.946 4.340 -0.002 0.000 0.278 324 R C -1.668 174.344 176.300 -0.480 0.000 1.010 324 R CA -0.831 55.083 56.100 -0.310 0.000 0.896 324 R CB 1.675 31.607 30.300 -0.613 0.000 1.211 324 R HN 0.501 nan 8.270 nan 0.000 0.456 325 L N 1.784 122.856 121.223 -0.252 0.000 2.307 325 L HA 0.439 4.778 4.340 -0.002 0.000 0.282 325 L C -0.466 176.195 176.870 -0.348 0.000 1.051 325 L CA -0.679 54.046 54.840 -0.192 0.000 0.804 325 L CB 0.950 43.092 42.059 0.139 0.000 1.197 325 L HN 0.561 nan 8.230 nan 0.000 0.431 326 W N 3.042 124.433 121.300 0.152 0.000 2.228 326 W HA 0.255 4.914 4.660 -0.001 0.000 0.364 326 W C 0.448 177.031 176.519 0.106 0.000 0.917 326 W CA -0.579 56.852 57.345 0.144 0.000 1.513 326 W CB -0.089 29.516 29.460 0.242 0.000 1.494 326 W HN 0.427 nan 8.180 nan 0.000 0.346 327 H N 5.286 124.419 119.070 0.105 0.000 2.742 327 H HA 0.116 4.671 4.556 -0.002 0.000 0.302 327 H C -1.972 173.307 175.328 -0.080 0.000 1.069 327 H CA -1.824 54.186 56.048 -0.063 0.000 1.446 327 H CB 1.354 31.056 29.762 -0.101 0.000 1.462 327 H HN 0.049 nan 8.280 nan 0.000 0.499 328 P HA 0.014 nan 4.420 nan 0.000 0.276 328 P C 0.263 177.316 177.300 -0.412 0.000 1.243 328 P CA 0.065 62.906 63.100 -0.432 0.000 0.768 328 P CB 1.238 32.555 31.700 -0.640 0.000 0.856 329 L N 1.911 123.051 121.223 -0.138 0.000 2.609 329 L HA 0.426 4.765 4.340 -0.002 0.000 0.230 329 L C 1.234 178.041 176.870 -0.104 0.000 1.064 329 L CA 0.480 55.253 54.840 -0.113 0.000 0.873 329 L CB 0.296 42.314 42.059 -0.068 0.000 1.139 329 L HN 0.555 nan 8.230 nan 0.000 0.490 330 G N -1.414 107.245 108.800 -0.234 0.000 2.495 330 G HA2 0.232 4.191 3.960 -0.002 0.000 0.294 330 G HA3 0.232 4.191 3.960 -0.002 0.000 0.294 330 G C -2.568 171.923 174.900 -0.681 0.000 1.397 330 G CA -0.332 44.403 45.100 -0.608 0.000 0.790 330 G HN -0.382 nan 8.290 nan 0.000 0.486 331 P HA -0.006 nan 4.420 nan 0.000 0.219 331 P C 0.342 177.618 177.300 -0.041 0.000 1.146 331 P CA 1.767 64.778 63.100 -0.148 0.000 0.808 331 P CB 0.162 31.843 31.700 -0.032 0.000 0.779 332 D N -2.052 118.310 120.400 -0.064 0.000 2.650 332 D HA 0.218 4.857 4.640 -0.002 0.000 0.265 332 D C 0.085 176.388 176.300 0.005 0.000 1.339 332 D CA -0.451 53.543 54.000 -0.010 0.000 0.816 332 D CB 0.094 40.893 40.800 -0.002 0.000 1.091 332 D HN 0.070 nan 8.370 nan 0.000 0.483 333 K N 0.538 120.939 120.400 0.001 0.000 2.557 333 K HA 0.536 4.855 4.320 -0.002 0.000 0.261 333 K C -1.517 175.110 176.600 0.045 0.000 0.932 333 K CA -0.627 55.673 56.287 0.022 0.000 0.829 333 K CB 2.037 34.534 32.500 -0.005 0.000 1.358 333 K HN 0.186 nan 8.250 nan 0.000 0.430 334 M N 0.221 119.859 119.600 0.065 0.000 2.618 334 M HA 0.522 5.001 4.480 -0.002 0.000 0.281 334 M C -1.409 174.907 176.300 0.028 0.000 1.267 334 M CA -0.837 54.507 55.300 0.072 0.000 0.845 334 M CB 2.246 34.955 32.600 0.182 0.000 1.732 334 M HN 0.477 nan 8.290 nan 0.000 0.461 335 E N 1.391 121.609 120.200 0.030 0.000 2.155 335 E HA 0.555 4.904 4.350 -0.002 0.000 0.264 335 E C -1.696 174.855 176.600 -0.080 0.000 0.886 335 E CA -0.844 55.535 56.400 -0.034 0.000 0.752 335 E CB 1.919 31.636 29.700 0.028 0.000 1.133 335 E HN 0.641 nan 8.360 nan 0.000 0.414 336 V N 5.839 125.534 119.914 -0.364 0.000 2.583 336 V HA 0.223 4.343 4.120 -0.002 0.000 0.287 336 V C 0.349 176.243 176.094 -0.333 0.000 1.051 336 V CA 0.105 62.123 62.300 -0.469 0.000 1.010 336 V CB 1.064 32.235 31.823 -1.086 0.000 0.988 336 V HN 0.778 nan 8.190 nan 0.000 0.478 337 M N 4.311 123.795 119.600 -0.195 0.000 2.043 337 M HA 0.329 4.808 4.480 -0.002 0.000 0.322 337 M C -0.309 175.896 176.300 -0.159 0.000 0.962 337 M CA 0.075 55.286 55.300 -0.149 0.000 0.927 337 M CB 1.622 34.189 32.600 -0.055 0.000 1.466 337 M HN 0.597 nan 8.290 nan 0.000 0.412 338 S N 3.541 119.208 115.700 -0.054 0.000 2.438 338 S HA 0.710 5.179 4.470 -0.002 0.000 0.316 338 S C -1.107 173.493 174.600 -0.001 0.000 1.084 338 S CA -0.502 57.774 58.200 0.127 0.000 1.107 338 S CB 0.387 63.883 63.200 0.495 0.000 0.981 338 S HN 0.451 nan 8.310 nan 0.000 0.466 339 F N 4.271 124.267 119.950 0.076 0.000 2.443 339 F HA 0.526 5.052 4.527 -0.001 0.000 0.335 339 F C -0.176 175.547 175.800 -0.130 0.000 1.104 339 F CA -1.072 56.934 58.000 0.009 0.000 1.013 339 F CB 1.107 40.090 39.000 -0.029 0.000 1.136 339 F HN 0.574 nan 8.300 nan 0.000 0.470 340 F N 4.381 124.240 119.950 -0.152 0.000 2.427 340 F HA 0.750 5.276 4.527 -0.001 0.000 0.346 340 F C -1.662 174.050 175.800 -0.148 0.000 1.120 340 F CA -0.883 56.893 58.000 -0.374 0.000 1.033 340 F CB 0.666 39.342 39.000 -0.541 0.000 1.126 340 F HN 0.245 nan 8.300 nan 0.000 0.462 341 L N 6.647 127.290 121.223 -0.966 0.000 2.354 341 L HA 0.824 5.163 4.340 -0.002 0.000 0.269 341 L C -0.894 175.434 176.870 -0.904 0.000 1.005 341 L CA -0.951 53.432 54.840 -0.762 0.000 0.819 341 L CB 1.899 43.667 42.059 -0.484 0.000 1.311 341 L HN 0.555 nan 8.230 nan 0.000 0.423 342 V N 0.746 120.335 119.914 -0.540 0.000 3.087 342 V HA 0.471 4.590 4.120 -0.002 0.000 0.306 342 V C -1.016 174.993 176.094 -0.141 0.000 1.187 342 V CA -0.637 61.503 62.300 -0.267 0.000 0.999 342 V CB 2.568 34.322 31.823 -0.115 0.000 1.049 342 V HN 0.788 nan 8.190 nan 0.000 0.431 343 E N 3.127 123.284 120.200 -0.071 0.000 2.415 343 E HA 0.126 4.475 4.350 -0.002 0.000 0.263 343 E C 0.814 177.379 176.600 -0.058 0.000 0.995 343 E CA 0.333 56.686 56.400 -0.078 0.000 0.915 343 E CB 0.628 30.277 29.700 -0.086 0.000 0.951 343 E HN 0.527 nan 8.360 nan 0.000 0.449 344 K N 1.872 122.236 120.400 -0.061 0.000 2.160 344 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 344 K C 0.394 176.971 176.600 -0.038 0.000 1.047 344 K CA 1.298 57.559 56.287 -0.043 0.000 0.930 344 K CB 0.124 32.602 32.500 -0.038 0.000 0.720 344 K HN 0.411 nan 8.250 nan 0.000 0.450 345 D N -0.078 120.290 120.400 -0.052 0.000 2.340 345 D HA 0.102 4.741 4.640 -0.002 0.000 0.217 345 D C -0.198 176.058 176.300 -0.074 0.000 1.081 345 D CA 0.063 54.030 54.000 -0.054 0.000 0.842 345 D CB 0.184 40.950 40.800 -0.057 0.000 0.934 345 D HN 0.136 nan 8.370 nan 0.000 0.511 346 A N 1.943 124.713 122.820 -0.084 0.000 2.531 346 A HA 0.299 4.618 4.320 -0.002 0.000 0.236 346 A C -2.126 175.389 177.584 -0.115 0.000 1.062 346 A CA -0.715 51.245 52.037 -0.128 0.000 0.760 346 A CB -0.101 18.875 19.000 -0.038 0.000 0.995 346 A HN -0.056 nan 8.150 nan 0.000 0.501 347 P HA 0.092 nan 4.420 nan 0.000 0.269 347 P C -0.039 177.144 177.300 -0.195 0.000 1.215 347 P CA -0.168 62.819 63.100 -0.188 0.000 0.780 347 P CB 0.508 32.028 31.700 -0.300 0.000 0.898 348 D N 0.984 121.364 120.400 -0.033 0.000 2.178 348 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 348 D C 1.807 178.154 176.300 0.077 0.000 0.980 348 D CA 1.095 55.115 54.000 0.034 0.000 0.842 348 D CB -0.454 40.396 40.800 0.082 0.000 0.948 348 D HN 0.603 nan 8.370 nan 0.000 0.472 349 W N 0.414 121.797 121.300 0.138 0.000 2.338 349 W HA -0.205 4.455 4.660 -0.001 0.000 0.304 349 W C 1.891 178.515 176.519 0.176 0.000 1.212 349 W CA 0.241 57.668 57.345 0.136 0.000 1.264 349 W CB -1.458 28.075 29.460 0.122 0.000 1.142 349 W HN -0.048 nan 8.180 nan 0.000 0.512 350 F N 2.698 122.161 119.950 -0.811 0.000 2.206 350 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 350 F C 2.556 178.268 175.800 -0.147 0.000 1.090 350 F CA 2.186 59.761 58.000 -0.709 0.000 1.323 350 F CB -0.325 38.026 39.000 -1.082 0.000 1.028 350 F HN -0.296 nan 8.300 nan 0.000 0.492 351 K N -0.038 120.359 120.400 -0.004 0.000 2.032 351 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 351 K C 1.799 178.457 176.600 0.096 0.000 1.048 351 K CA 2.029 58.374 56.287 0.097 0.000 0.927 351 K CB -0.570 31.997 32.500 0.111 0.000 0.712 351 K HN 0.281 nan 8.250 nan 0.000 0.441 352 D N 0.748 121.202 120.400 0.090 0.000 2.097 352 D HA -0.157 4.482 4.640 -0.002 0.000 0.195 352 D C 1.881 178.248 176.300 0.111 0.000 0.989 352 D CA 1.192 55.284 54.000 0.153 0.000 0.827 352 D CB 0.171 41.066 40.800 0.158 0.000 0.966 352 D HN 0.077 nan 8.370 nan 0.000 0.456 353 E N -0.028 120.199 120.200 0.045 0.000 2.077 353 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 353 E C 2.091 178.638 176.600 -0.088 0.000 0.989 353 E CA 0.669 57.071 56.400 0.004 0.000 0.800 353 E CB -0.618 29.134 29.700 0.086 0.000 0.746 353 E HN 0.198 nan 8.360 nan 0.000 0.452 354 S N 0.047 115.618 115.700 -0.215 0.000 2.368 354 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 354 S C 2.008 176.630 174.600 0.038 0.000 1.030 354 S CA 1.126 59.294 58.200 -0.053 0.000 0.999 354 S CB -0.373 62.763 63.200 -0.107 0.000 0.844 354 S HN 0.369 nan 8.310 nan 0.000 0.459 355 Y N 2.462 122.546 120.300 -0.360 0.000 2.114 355 Y HA -0.118 4.431 4.550 -0.001 0.000 0.282 355 Y C 2.035 177.680 175.900 -0.425 0.000 1.165 355 Y CA 1.999 59.559 58.100 -0.899 0.000 1.148 355 Y CB -0.491 37.597 38.460 -0.620 0.000 0.972 355 Y HN 0.128 nan 8.280 nan 0.000 0.504 356 K N 0.023 120.106 120.400 -0.528 0.000 2.097 356 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 356 K C 2.381 178.781 176.600 -0.333 0.000 1.050 356 K CA 1.258 57.229 56.287 -0.527 0.000 0.938 356 K CB -0.682 31.644 32.500 -0.290 0.000 0.718 356 K HN 0.312 nan 8.250 nan 0.000 0.442 357 S N 0.824 116.419 115.700 -0.175 0.000 2.368 357 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 357 S C 1.816 176.195 174.600 -0.369 0.000 1.030 357 S CA 1.148 59.317 58.200 -0.051 0.000 0.999 357 S CB -0.401 62.940 63.200 0.236 0.000 0.844 357 S HN 0.382 nan 8.310 nan 0.000 0.459 358 Y N 1.969 121.744 120.300 -0.875 0.000 2.128 358 Y HA -0.143 4.407 4.550 -0.001 0.000 0.284 358 Y C 2.065 177.640 175.900 -0.541 0.000 1.154 358 Y CA 1.368 58.704 58.100 -1.273 0.000 1.149 358 Y CB -0.663 37.364 38.460 -0.721 0.000 0.976 358 Y HN 0.183 nan 8.280 nan 0.000 0.505 359 L N 0.658 121.456 121.223 -0.708 0.000 2.056 359 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 359 L C 2.055 178.637 176.870 -0.479 0.000 1.078 359 L CA 1.753 56.180 54.840 -0.688 0.000 0.749 359 L CB -0.505 41.180 42.059 -0.623 0.000 0.901 359 L HN 0.074 nan 8.230 nan 0.000 0.433 360 R N -1.318 118.975 120.500 -0.345 0.000 2.299 360 R HA 0.063 4.402 4.340 -0.002 0.000 0.197 360 R C 1.891 178.119 176.300 -0.120 0.000 0.971 360 R CA 1.090 57.069 56.100 -0.201 0.000 1.030 360 R CB -0.604 29.621 30.300 -0.125 0.000 0.932 360 R HN 0.632 nan 8.270 nan 0.000 0.477 361 T N -3.673 110.804 114.554 -0.128 0.000 3.071 361 T HA 0.283 4.632 4.350 -0.002 0.000 0.239 361 T C 0.446 174.995 174.700 -0.252 0.000 0.997 361 T CA 0.042 62.149 62.100 0.012 0.000 1.134 361 T CB 0.044 69.014 68.868 0.169 0.000 0.928 361 T HN -0.106 nan 8.240 nan 0.000 0.453 362 F N 1.173 121.017 119.950 -0.176 0.000 2.631 362 F HA 0.688 5.214 4.527 -0.001 0.000 0.350 362 F C 1.277 176.907 175.800 -0.284 0.000 1.080 362 F CA 0.044 58.021 58.000 -0.037 0.000 1.026 362 F CB 1.313 40.488 39.000 0.292 0.000 1.347 362 F HN 0.647 nan 8.300 nan 0.000 0.501 363 G N 0.527 109.464 108.800 0.229 0.000 2.728 363 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.294 363 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.294 363 G C 0.431 175.182 174.900 -0.247 0.000 1.342 363 G CA -0.227 44.906 45.100 0.055 0.000 0.866 363 G HN 0.899 nan 8.290 nan 0.000 0.534 364 I N 0.487 120.589 120.570 -0.781 0.000 2.361 364 I HA -0.116 4.053 4.170 -0.002 0.000 0.251 364 I C 2.445 178.237 176.117 -0.541 0.000 1.133 364 I CA 2.594 63.188 61.300 -1.176 0.000 1.413 364 I CB -0.092 37.050 38.000 -1.428 0.000 1.073 364 I HN 0.828 nan 8.210 nan 0.000 0.424 365 S N -0.581 114.894 115.700 -0.375 0.000 2.554 365 S HA 0.254 4.723 4.470 -0.002 0.000 0.226 365 S C 0.903 175.378 174.600 -0.208 0.000 0.980 365 S CA -0.174 57.876 58.200 -0.251 0.000 0.939 365 S CB -0.142 62.931 63.200 -0.213 0.000 0.832 365 S HN 0.338 nan 8.310 nan 0.000 0.486 366 G N 0.487 109.158 108.800 -0.216 0.000 2.441 366 G HA2 0.441 4.400 3.960 -0.002 0.000 0.243 366 G HA3 0.441 4.400 3.960 -0.002 0.000 0.243 366 G C 0.945 175.757 174.900 -0.147 0.000 1.281 366 G CA -0.269 44.716 45.100 -0.192 0.000 0.854 366 G HN 0.368 nan 8.290 nan 0.000 0.560 367 G N 0.523 109.254 108.800 -0.114 0.000 2.471 367 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.219 367 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.219 367 G C 1.172 175.938 174.900 -0.223 0.000 1.125 367 G CA 0.484 45.497 45.100 -0.146 0.000 0.775 367 G HN 0.477 nan 8.290 nan 0.000 0.548 368 F N 0.159 119.862 119.950 -0.413 0.000 2.148 368 F HA 0.195 4.721 4.527 -0.001 0.000 0.285 368 F C 2.511 178.132 175.800 -0.298 0.000 1.092 368 F CA 1.141 58.794 58.000 -0.579 0.000 1.218 368 F CB -0.399 37.831 39.000 -1.284 0.000 1.059 368 F HN 0.153 nan 8.300 nan 0.000 0.490 369 E N 0.505 120.585 120.200 -0.200 0.000 2.204 369 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 369 E C 2.158 178.800 176.600 0.071 0.000 0.990 369 E CA 1.252 57.693 56.400 0.067 0.000 0.821 369 E CB -0.170 29.692 29.700 0.269 0.000 0.750 369 E HN 0.588 nan 8.360 nan 0.000 0.477 370 Q N 0.054 119.851 119.800 -0.006 0.000 2.170 370 Q HA -0.200 4.139 4.340 -0.002 0.000 0.203 370 Q C 1.063 177.035 176.000 -0.047 0.000 0.976 370 Q CA 1.614 57.408 55.803 -0.015 0.000 0.858 370 Q CB -0.059 28.641 28.738 -0.063 0.000 0.907 370 Q HN 0.186 nan 8.270 nan 0.000 0.433 371 D N 1.403 121.764 120.400 -0.064 0.000 2.149 371 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 371 D C 1.475 177.639 176.300 -0.226 0.000 0.972 371 D CA 1.007 54.937 54.000 -0.117 0.000 0.835 371 D CB -0.234 40.499 40.800 -0.112 0.000 0.966 371 D HN 0.287 nan 8.370 nan 0.000 0.476 372 D N 0.797 121.054 120.400 -0.239 0.000 2.116 372 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 372 D C 2.002 177.626 176.300 -1.126 0.000 0.998 372 D CA 1.465 55.039 54.000 -0.710 0.000 0.836 372 D CB -0.202 40.265 40.800 -0.556 0.000 0.951 372 D HN 0.146 nan 8.370 nan 0.000 0.449 373 A N 0.871 123.373 122.820 -0.530 0.000 1.908 373 A HA -0.234 4.086 4.320 -0.002 0.000 0.218 373 A C 2.140 179.661 177.584 -0.106 0.000 1.181 373 A CA 2.076 54.012 52.037 -0.168 0.000 0.627 373 A CB -0.536 18.560 19.000 0.159 0.000 0.818 373 A HN 0.203 nan 8.150 nan 0.000 0.445 374 E N 0.650 120.771 120.200 -0.131 0.000 2.072 374 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 374 E C 1.731 178.268 176.600 -0.105 0.000 0.985 374 E CA 1.711 58.062 56.400 -0.081 0.000 0.801 374 E CB -0.284 29.369 29.700 -0.078 0.000 0.750 374 E HN 0.560 nan 8.360 nan 0.000 0.452 375 N N 0.061 118.631 118.700 -0.216 0.000 2.104 375 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 375 N C 1.397 176.900 175.510 -0.011 0.000 1.024 375 N CA 1.460 54.410 53.050 -0.167 0.000 0.853 375 N CB -0.541 37.797 38.487 -0.248 0.000 1.008 375 N HN 0.377 nan 8.380 nan 0.000 0.424 376 W N 2.397 123.685 121.300 -0.021 0.000 2.418 376 W HA 0.031 4.690 4.660 -0.001 0.000 0.292 376 W C 2.171 178.674 176.519 -0.027 0.000 1.213 376 W CA 0.449 57.767 57.345 -0.046 0.000 1.283 376 W CB -0.772 28.650 29.460 -0.063 0.000 1.119 376 W HN 0.285 nan 8.180 nan 0.000 0.542 377 R N 0.269 120.879 120.500 0.183 0.000 2.115 377 R HA -0.068 4.271 4.340 -0.002 0.000 0.226 377 R C 2.116 178.460 176.300 0.072 0.000 1.100 377 R CA 1.671 57.842 56.100 0.118 0.000 0.980 377 R CB -1.126 29.233 30.300 0.099 0.000 0.875 377 R HN -0.011 nan 8.270 nan 0.000 0.445 378 S N 1.212 116.943 115.700 0.052 0.000 2.355 378 S HA -0.054 4.415 4.470 -0.002 0.000 0.222 378 S C 2.060 176.677 174.600 0.029 0.000 1.031 378 S CA 0.833 59.049 58.200 0.027 0.000 0.993 378 S CB -0.198 63.005 63.200 0.004 0.000 0.859 378 S HN 0.371 nan 8.310 nan 0.000 0.453 379 I N 1.210 121.805 120.570 0.042 0.000 2.127 379 I HA -0.195 3.974 4.170 -0.002 0.000 0.241 379 I C 2.661 178.789 176.117 0.018 0.000 1.075 379 I CA 1.703 63.019 61.300 0.027 0.000 1.334 379 I CB -0.942 37.083 38.000 0.042 0.000 1.040 379 I HN 0.327 nan 8.210 nan 0.000 0.405 380 T N 0.153 114.726 114.554 0.031 0.000 2.759 380 T HA -0.231 4.118 4.350 -0.002 0.000 0.269 380 T C 2.004 176.715 174.700 0.019 0.000 1.042 380 T CA 1.474 63.584 62.100 0.017 0.000 1.140 380 T CB -0.292 68.595 68.868 0.032 0.000 0.864 380 T HN 0.323 nan 8.240 nan 0.000 0.455 381 R N 0.265 120.781 120.500 0.027 0.000 2.066 381 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 381 R C 2.425 178.739 176.300 0.023 0.000 1.131 381 R CA 1.157 57.272 56.100 0.025 0.000 0.955 381 R CB -0.639 29.677 30.300 0.026 0.000 0.851 381 R HN 0.235 nan 8.270 nan 0.000 0.432 382 V N 0.714 120.640 119.914 0.020 0.000 2.667 382 V HA -0.116 4.003 4.120 -0.002 0.000 0.252 382 V C 1.814 177.920 176.094 0.020 0.000 1.065 382 V CA 1.158 63.472 62.300 0.023 0.000 1.083 382 V CB -0.002 31.833 31.823 0.020 0.000 0.692 382 V HN 0.372 nan 8.190 nan 0.000 0.468 383 M N -0.029 119.576 119.600 0.009 0.000 2.659 383 M HA 0.131 4.610 4.480 -0.002 0.000 0.243 383 M C 1.987 178.294 176.300 0.011 0.000 1.111 383 M CA 0.943 56.243 55.300 0.000 0.000 1.070 383 M CB -1.398 31.192 32.600 -0.017 0.000 1.525 383 M HN 0.398 nan 8.290 nan 0.000 0.517 384 G N -0.164 108.648 108.800 0.021 0.000 2.650 384 G HA2 0.105 4.065 3.960 -0.002 0.000 0.214 384 G HA3 0.105 4.065 3.960 -0.002 0.000 0.214 384 G C 0.849 175.772 174.900 0.039 0.000 1.136 384 G CA 0.198 45.315 45.100 0.029 0.000 0.789 384 G HN 0.538 nan 8.290 nan 0.000 0.536 385 G N 0.134 108.962 108.800 0.046 0.000 2.406 385 G HA2 0.339 4.298 3.960 -0.002 0.000 0.251 385 G HA3 0.339 4.298 3.960 -0.002 0.000 0.251 385 G C 1.003 175.950 174.900 0.079 0.000 1.271 385 G CA 0.266 45.408 45.100 0.070 0.000 0.859 385 G HN 0.455 nan 8.290 nan 0.000 0.540 386 Q N 2.163 122.020 119.800 0.095 0.000 2.135 386 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 386 Q C 1.836 177.918 176.000 0.137 0.000 0.981 386 Q CA 1.313 57.176 55.803 0.100 0.000 0.856 386 Q CB -0.300 28.496 28.738 0.097 0.000 0.902 386 Q HN 0.551 nan 8.270 nan 0.000 0.425 387 F N 1.775 121.733 119.950 0.015 0.000 2.163 387 F HA 0.096 4.622 4.527 -0.001 0.000 0.297 387 F C 2.342 178.150 175.800 0.012 0.000 1.094 387 F CA 1.087 59.095 58.000 0.013 0.000 1.290 387 F CB -0.473 38.533 39.000 0.010 0.000 1.017 387 F HN 0.159 nan 8.300 nan 0.000 0.483 388 A N 0.089 122.900 122.820 -0.015 0.000 1.978 388 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 388 A C 2.194 179.692 177.584 -0.143 0.000 1.170 388 A CA 1.742 53.710 52.037 -0.114 0.000 0.636 388 A CB -0.685 18.315 19.000 -0.001 0.000 0.810 388 A HN 0.463 nan 8.150 nan 0.000 0.448 389 K N -0.594 119.758 120.400 -0.081 0.000 2.432 389 K HA -0.043 4.276 4.320 -0.002 0.000 0.196 389 K C 1.726 178.283 176.600 -0.072 0.000 1.038 389 K CA 1.231 57.487 56.287 -0.051 0.000 0.986 389 K CB -0.083 32.417 32.500 -0.001 0.000 0.782 389 K HN 0.707 nan 8.250 nan 0.000 0.485 390 T N -2.246 112.226 114.554 -0.137 0.000 3.148 390 T HA 0.076 4.425 4.350 -0.002 0.000 0.253 390 T C 0.993 175.594 174.700 -0.165 0.000 1.134 390 T CA -0.051 61.969 62.100 -0.132 0.000 1.051 390 T CB 0.208 68.993 68.868 -0.137 0.000 0.959 390 T HN 0.085 nan 8.240 nan 0.000 0.525 391 G N 1.288 109.966 108.800 -0.202 0.000 2.532 391 G HA2 0.563 4.522 3.960 -0.002 0.000 0.291 391 G HA3 0.563 4.522 3.960 -0.002 0.000 0.291 391 G C -0.590 174.261 174.900 -0.081 0.000 1.349 391 G CA -0.738 44.264 45.100 -0.164 0.000 1.038 391 G HN 0.504 nan 8.290 nan 0.000 0.518 392 E N -0.950 119.214 120.200 -0.061 0.000 2.336 392 E HA 0.479 4.828 4.350 -0.002 0.000 0.267 392 E C -1.257 175.323 176.600 -0.033 0.000 0.906 392 E CA -0.838 55.551 56.400 -0.019 0.000 0.781 392 E CB 1.748 31.453 29.700 0.007 0.000 1.261 392 E HN 0.300 nan 8.360 nan 0.000 0.436 393 L N 1.622 122.839 121.223 -0.010 0.000 2.307 393 L HA 0.360 4.699 4.340 -0.002 0.000 0.282 393 L C 0.527 177.327 176.870 -0.116 0.000 1.051 393 L CA -0.927 53.856 54.840 -0.095 0.000 0.804 393 L CB 0.983 42.994 42.059 -0.080 0.000 1.197 393 L HN 0.482 nan 8.230 nan 0.000 0.431 394 N N 2.250 120.814 118.700 -0.226 0.000 2.420 394 N HA 0.109 4.848 4.740 -0.002 0.000 0.249 394 N C -0.879 174.458 175.510 -0.288 0.000 1.033 394 N CA -0.094 52.867 53.050 -0.147 0.000 0.944 394 N CB 0.537 38.965 38.487 -0.099 0.000 1.113 394 N HN 0.463 nan 8.380 nan 0.000 0.502 395 Y N 1.861 122.199 120.300 0.064 0.000 2.774 395 Y HA 0.221 4.770 4.550 -0.001 0.000 0.305 395 Y C 1.267 177.285 175.900 0.197 0.000 1.067 395 Y CA -0.314 57.835 58.100 0.082 0.000 1.304 395 Y CB 0.606 39.087 38.460 0.034 0.000 1.209 395 Y HN 0.491 nan 8.280 nan 0.000 0.543 396 Q N 0.342 120.285 119.800 0.240 0.000 2.403 396 Q HA 0.057 4.396 4.340 -0.002 0.000 0.203 396 Q C 0.704 176.770 176.000 0.111 0.000 0.932 396 Q CA 0.011 55.939 55.803 0.209 0.000 0.945 396 Q CB 0.386 29.137 28.738 0.022 0.000 1.045 396 Q HN 0.512 nan 8.270 nan 0.000 0.511 397 M N 0.373 120.032 119.600 0.098 0.000 2.356 397 M HA 0.055 4.534 4.480 -0.002 0.000 0.348 397 M C 0.532 176.863 176.300 0.051 0.000 1.595 397 M CA 1.283 56.564 55.300 -0.031 0.000 1.095 397 M CB 0.006 32.527 32.600 -0.131 0.000 1.963 397 M HN 0.438 nan 8.290 nan 0.000 0.459 398 G N 3.971 112.735 108.800 -0.060 0.000 2.232 398 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.226 398 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.226 398 G C 0.257 174.998 174.900 -0.265 0.000 0.996 398 G CA -0.010 45.055 45.100 -0.059 0.000 0.626 398 G HN 0.695 nan 8.290 nan 0.000 0.509 399 R N 0.957 121.071 120.500 -0.643 0.000 2.504 399 R HA 0.373 4.712 4.340 -0.002 0.000 0.291 399 R C 1.696 177.622 176.300 -0.624 0.000 0.974 399 R CA 1.763 57.104 56.100 -1.266 0.000 1.077 399 R CB -0.331 29.244 30.300 -1.209 0.000 0.926 399 R HN 1.562 nan 8.270 nan 0.000 0.407 400 G N 1.998 110.481 108.800 -0.528 0.000 2.179 400 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 400 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 400 G C 0.289 175.087 174.900 -0.171 0.000 0.977 400 G CA 0.286 45.220 45.100 -0.278 0.000 0.641 400 G HN 0.518 nan 8.290 nan 0.000 0.533 401 V N -0.249 119.568 119.914 -0.162 0.000 3.193 401 V HA 0.364 4.483 4.120 -0.002 0.000 0.237 401 V C 1.446 177.515 176.094 -0.041 0.000 1.447 401 V CA 0.202 62.447 62.300 -0.091 0.000 1.227 401 V CB 0.026 31.788 31.823 -0.102 0.000 1.040 401 V HN 0.269 nan 8.190 nan 0.000 0.458 402 L N 2.505 123.703 121.223 -0.042 0.000 2.499 402 L HA 0.194 4.533 4.340 -0.002 0.000 0.273 402 L C 0.036 176.982 176.870 0.126 0.000 1.195 402 L CA 1.007 55.826 54.840 -0.035 0.000 0.882 402 L CB 0.075 41.977 42.059 -0.262 0.000 1.133 402 L HN 0.404 nan 8.230 nan 0.000 0.483 403 E N 4.612 124.950 120.200 0.230 0.000 2.256 403 E HA 0.363 4.712 4.350 -0.002 0.000 0.268 403 E C -2.415 174.395 176.600 0.351 0.000 0.877 403 E CA -2.114 54.444 56.400 0.265 0.000 0.757 403 E CB 1.974 31.756 29.700 0.136 0.000 1.183 403 E HN 0.321 nan 8.360 nan 0.000 0.418 404 P HA -0.080 nan 4.420 nan 0.000 0.265 404 P C -0.558 176.723 177.300 -0.031 0.000 1.187 404 P CA 0.056 63.084 63.100 -0.121 0.000 0.766 404 P CB 0.450 32.066 31.700 -0.139 0.000 0.820 405 D N 3.991 124.343 120.400 -0.081 0.000 2.338 405 D HA 0.044 4.683 4.640 -0.002 0.000 0.255 405 D C -1.173 175.159 176.300 0.053 0.000 1.237 405 D CA -1.959 52.054 54.000 0.021 0.000 0.883 405 D CB 0.456 41.275 40.800 0.031 0.000 1.087 405 D HN 0.212 nan 8.370 nan 0.000 0.485 406 P HA -0.044 nan 4.420 nan 0.000 0.225 406 P C 0.401 177.744 177.300 0.071 0.000 1.156 406 P CA 0.509 63.638 63.100 0.050 0.000 0.787 406 P CB 0.514 32.238 31.700 0.039 0.000 0.802 407 N N -1.659 117.105 118.700 0.107 0.000 2.336 407 N HA -0.023 4.716 4.740 -0.002 0.000 0.189 407 N C 0.346 175.952 175.510 0.159 0.000 1.113 407 N CA -0.051 53.063 53.050 0.108 0.000 0.858 407 N CB -0.027 38.522 38.487 0.104 0.000 0.970 407 N HN 0.335 nan 8.380 nan 0.000 0.471 408 W N 3.036 124.329 121.300 -0.011 0.000 2.253 408 W HA -0.005 4.654 4.660 -0.002 0.000 0.322 408 W C 0.780 177.285 176.519 -0.022 0.000 1.342 408 W CA 0.317 57.659 57.345 -0.004 0.000 1.218 408 W CB 0.849 30.297 29.460 -0.021 0.000 1.205 408 W HN -0.004 nan 8.180 nan 0.000 0.551 409 T N 1.690 115.823 114.554 -0.703 0.000 3.060 409 T HA 0.204 4.553 4.350 -0.002 0.000 0.249 409 T C 0.732 175.096 174.700 -0.559 0.000 1.079 409 T CA 0.175 61.985 62.100 -0.483 0.000 1.013 409 T CB 0.459 69.103 68.868 -0.374 0.000 0.975 409 T HN 0.376 nan 8.240 nan 0.000 0.518 410 G N 2.529 110.838 108.800 -0.820 0.000 2.488 410 G HA2 0.633 4.592 3.960 -0.002 0.000 0.318 410 G HA3 0.633 4.592 3.960 -0.002 0.000 0.318 410 G C -2.662 172.063 174.900 -0.292 0.000 1.188 410 G CA -1.718 42.935 45.100 -0.745 0.000 0.944 410 G HN 0.127 nan 8.290 nan 0.000 0.495 411 P HA 0.537 nan 4.420 nan 0.000 0.277 411 P C 0.467 177.817 177.300 0.082 0.000 1.271 411 P CA 0.693 63.694 63.100 -0.164 0.000 0.795 411 P CB 1.105 32.660 31.700 -0.243 0.000 1.101 412 G N -0.537 108.261 108.800 -0.004 0.000 2.631 412 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.504 412 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.504 412 G C -1.217 173.562 174.900 -0.201 0.000 1.306 412 G CA -0.578 44.476 45.100 -0.078 0.000 0.897 412 G HN 0.744 nan 8.290 nan 0.000 0.520 413 E N 0.135 120.079 120.200 -0.427 0.000 2.115 413 E HA 0.602 4.951 4.350 -0.002 0.000 0.282 413 E C 0.242 176.512 176.600 -0.552 0.000 0.987 413 E CA -0.124 55.961 56.400 -0.525 0.000 0.797 413 E CB 0.740 30.014 29.700 -0.710 0.000 1.086 413 E HN 1.214 nan 8.360 nan 0.000 0.397 414 A N 4.747 127.225 122.820 -0.570 0.000 2.350 414 A HA 0.588 4.907 4.320 -0.002 0.000 0.324 414 A C -1.706 175.448 177.584 -0.717 0.000 1.118 414 A CA -0.516 51.162 52.037 -0.597 0.000 0.783 414 A CB 0.637 19.240 19.000 -0.661 0.000 1.236 414 A HN 0.659 nan 8.150 nan 0.000 0.457 415 Y N 1.793 122.000 120.300 -0.154 0.000 2.446 415 Y HA 0.483 5.032 4.550 -0.001 0.000 0.345 415 Y C -1.785 174.036 175.900 -0.132 0.000 0.984 415 Y CA -2.257 55.794 58.100 -0.081 0.000 1.058 415 Y CB 2.503 40.956 38.460 -0.011 0.000 1.220 415 Y HN 0.539 nan 8.280 nan 0.000 0.455 416 P HA 0.083 nan 4.420 nan 0.000 0.243 416 P C -1.017 176.269 177.300 -0.024 0.000 1.668 416 P CA 0.570 63.669 63.100 -0.002 0.000 0.898 416 P CB -0.191 31.533 31.700 0.040 0.000 1.637 417 L N -4.297 116.908 121.223 -0.030 0.000 2.775 417 L HA 0.640 4.979 4.340 -0.002 0.000 0.263 417 L C -0.897 175.930 176.870 -0.070 0.000 1.017 417 L CA -0.836 53.946 54.840 -0.096 0.000 0.891 417 L CB 1.423 43.412 42.059 -0.116 0.000 1.482 417 L HN -0.429 nan 8.230 nan 0.000 0.410 418 D N -0.615 119.692 120.400 -0.155 0.000 2.538 418 D HA 0.262 4.901 4.640 -0.002 0.000 0.231 418 D C -1.018 175.235 176.300 -0.079 0.000 1.229 418 D CA 0.093 54.073 54.000 -0.034 0.000 0.828 418 D CB 0.010 40.829 40.800 0.032 0.000 1.035 418 D HN 0.511 nan 8.370 nan 0.000 0.495 419 Y N 0.730 120.949 120.300 -0.134 0.000 2.700 419 Y HA 0.592 5.141 4.550 -0.002 0.000 0.333 419 Y C 0.345 176.080 175.900 -0.275 0.000 1.036 419 Y CA -0.876 57.116 58.100 -0.180 0.000 1.287 419 Y CB 0.822 39.166 38.460 -0.193 0.000 1.132 419 Y HN 0.005 nan 8.280 nan 0.000 0.510 420 A N 2.160 124.849 122.820 -0.218 0.000 2.610 420 A HA 0.550 4.869 4.320 -0.002 0.000 0.291 420 A C -0.473 176.918 177.584 -0.321 0.000 1.086 420 A CA -0.868 50.909 52.037 -0.433 0.000 0.677 420 A CB 1.504 20.006 19.000 -0.832 0.000 1.278 420 A HN 0.679 nan 8.150 nan 0.000 0.414 421 E N 0.238 120.354 120.200 -0.140 0.000 2.734 421 E HA 0.300 4.649 4.350 -0.002 0.000 0.211 421 E C 1.263 177.871 176.600 0.014 0.000 0.991 421 E CA 0.415 56.860 56.400 0.076 0.000 1.065 421 E CB 0.823 30.657 29.700 0.223 0.000 1.047 421 E HN 0.740 nan 8.360 nan 0.000 0.470 422 A N 1.166 123.961 122.820 -0.042 0.000 1.933 422 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 422 A C 1.822 179.377 177.584 -0.049 0.000 1.175 422 A CA 1.368 53.336 52.037 -0.114 0.000 0.628 422 A CB -0.215 18.791 19.000 0.011 0.000 0.814 422 A HN 0.140 nan 8.150 nan 0.000 0.444 423 N N -0.107 118.765 118.700 0.286 0.000 2.120 423 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 423 N C 1.827 177.341 175.510 0.006 0.000 1.024 423 N CA 1.732 54.800 53.050 0.029 0.000 0.852 423 N CB -0.500 37.930 38.487 -0.095 0.000 1.003 423 N HN 0.602 nan 8.380 nan 0.000 0.424 424 Q N 0.475 120.290 119.800 0.025 0.000 2.084 424 Q HA 0.060 4.399 4.340 -0.002 0.000 0.202 424 Q C 2.079 177.907 176.000 -0.287 0.000 0.978 424 Q CA 1.099 56.842 55.803 -0.101 0.000 0.844 424 Q CB -0.059 28.658 28.738 -0.035 0.000 0.898 424 Q HN 0.300 nan 8.270 nan 0.000 0.426 425 R N 0.122 120.398 120.500 -0.373 0.000 2.096 425 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 425 R C 1.956 178.085 176.300 -0.286 0.000 1.127 425 R CA 1.447 57.294 56.100 -0.422 0.000 0.968 425 R CB -0.303 29.710 30.300 -0.478 0.000 0.861 425 R HN 0.282 nan 8.270 nan 0.000 0.440 426 N N 0.548 119.071 118.700 -0.295 0.000 2.188 426 N HA -0.178 4.561 4.740 -0.002 0.000 0.184 426 N C 1.517 176.988 175.510 -0.065 0.000 1.018 426 N CA 1.035 53.917 53.050 -0.280 0.000 0.858 426 N CB -0.207 37.934 38.487 -0.577 0.000 0.989 426 N HN 0.139 nan 8.380 nan 0.000 0.426 427 F N 0.802 120.700 119.950 -0.088 0.000 2.075 427 F HA -0.046 4.480 4.527 -0.001 0.000 0.297 427 F C 1.800 177.704 175.800 0.175 0.000 1.113 427 F CA 1.361 59.432 58.000 0.120 0.000 1.218 427 F CB -0.192 38.899 39.000 0.151 0.000 0.984 427 F HN 0.048 nan 8.300 nan 0.000 0.472 428 L N 0.091 121.483 121.223 0.281 0.000 2.217 428 L HA -0.146 4.194 4.340 -0.002 0.000 0.211 428 L C 2.415 179.367 176.870 0.137 0.000 1.107 428 L CA 1.422 56.368 54.840 0.177 0.000 0.783 428 L CB -0.768 41.270 42.059 -0.036 0.000 0.919 428 L HN 0.313 nan 8.230 nan 0.000 0.442 429 E N -0.069 120.140 120.200 0.016 0.000 2.072 429 E HA -0.283 4.066 4.350 -0.002 0.000 0.191 429 E C 2.207 178.806 176.600 -0.002 0.000 0.985 429 E CA 1.289 57.683 56.400 -0.010 0.000 0.801 429 E CB -0.146 29.507 29.700 -0.079 0.000 0.750 429 E HN 0.419 nan 8.360 nan 0.000 0.452 430 Y N -0.143 120.021 120.300 -0.226 0.000 2.200 430 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 430 Y C 1.903 177.614 175.900 -0.315 0.000 1.137 430 Y CA 1.887 59.750 58.100 -0.395 0.000 1.163 430 Y CB -0.782 37.243 38.460 -0.724 0.000 0.988 430 Y HN 0.269 nan 8.280 nan 0.000 0.518 431 W N 0.645 121.726 121.300 -0.366 0.000 2.318 431 W HA -0.347 4.312 4.660 -0.001 0.000 0.313 431 W C 2.222 178.656 176.519 -0.141 0.000 1.221 431 W CA 2.892 60.166 57.345 -0.118 0.000 1.266 431 W CB -0.386 29.119 29.460 0.076 0.000 1.150 431 W HN 0.072 nan 8.180 nan 0.000 0.496 432 M N -0.033 119.635 119.600 0.113 0.000 2.229 432 M HA -0.234 4.245 4.480 -0.002 0.000 0.264 432 M C 2.132 178.300 176.300 -0.220 0.000 1.063 432 M CA 1.725 56.988 55.300 -0.063 0.000 1.114 432 M CB -0.558 32.123 32.600 0.135 0.000 1.387 432 M HN 0.152 nan 8.290 nan 0.000 0.420 433 Q N 0.231 119.897 119.800 -0.223 0.000 2.079 433 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 433 Q C 2.048 177.847 176.000 -0.336 0.000 0.974 433 Q CA 1.138 56.802 55.803 -0.232 0.000 0.840 433 Q CB -0.091 28.540 28.738 -0.178 0.000 0.898 433 Q HN 0.519 nan 8.270 nan 0.000 0.430 434 L N -0.185 120.738 121.223 -0.500 0.000 2.093 434 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 434 L C 2.383 178.991 176.870 -0.437 0.000 1.085 434 L CA 0.538 55.076 54.840 -0.502 0.000 0.755 434 L CB -0.312 41.392 42.059 -0.590 0.000 0.904 434 L HN 0.349 nan 8.230 nan 0.000 0.435 435 M N -0.492 118.786 119.600 -0.537 0.000 2.149 435 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 435 M C 2.159 178.279 176.300 -0.300 0.000 1.064 435 M CA 1.769 56.771 55.300 -0.497 0.000 1.102 435 M CB -0.780 31.381 32.600 -0.731 0.000 1.369 435 M HN 0.276 nan 8.290 nan 0.000 0.408 436 L N -0.581 120.489 121.223 -0.256 0.000 2.567 436 L HA 0.156 4.495 4.340 -0.002 0.000 0.225 436 L C 0.925 177.703 176.870 -0.153 0.000 1.119 436 L CA -0.524 54.216 54.840 -0.167 0.000 0.871 436 L CB -0.268 41.715 42.059 -0.127 0.000 1.036 436 L HN 0.058 nan 8.230 nan 0.000 0.459 437 A N 0.481 123.184 122.820 -0.195 0.000 2.473 437 A HA 0.042 4.361 4.320 -0.002 0.000 0.282 437 A C 1.129 178.621 177.584 -0.152 0.000 1.163 437 A CA -0.079 51.850 52.037 -0.180 0.000 0.827 437 A CB 0.071 18.927 19.000 -0.240 0.000 1.098 437 A HN 0.172 nan 8.150 nan 0.000 0.515 438 E N 1.554 121.691 120.200 -0.106 0.000 2.112 438 E HA -0.003 4.347 4.350 -0.002 0.000 0.190 438 E C 0.175 176.733 176.600 -0.069 0.000 0.979 438 E CA 0.875 57.230 56.400 -0.076 0.000 0.814 438 E CB 0.123 29.791 29.700 -0.053 0.000 0.762 438 E HN 0.528 nan 8.360 nan 0.000 0.460 439 S N 1.261 116.915 115.700 -0.077 0.000 2.482 439 S HA 0.425 4.895 4.470 -0.002 0.000 0.303 439 S C -2.444 172.091 174.600 -0.109 0.000 1.091 439 S CA -1.307 56.852 58.200 -0.068 0.000 1.057 439 S CB 1.859 65.034 63.200 -0.042 0.000 1.031 439 S HN -0.105 nan 8.310 nan 0.000 0.485 440 P HA 0.154 nan 4.420 nan 0.000 0.269 440 P C -0.396 176.840 177.300 -0.106 0.000 1.185 440 P CA 0.226 63.209 63.100 -0.194 0.000 0.769 440 P CB 0.151 31.828 31.700 -0.038 0.000 0.809 441 L N 0.000 121.158 121.223 -0.108 0.000 2.949 441 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 441 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 441 L CB 0.000 42.082 42.059 0.038 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502