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 1jqa_1_A DATA FIRST_RESID 3 DATA SEQUENCE AERVFISPAK YVQGKNVITK IANYLEGIGN KTVVIADEIV WKIAGHTIVN DATA SEQUENCE ELKKGNIAAE EVVFSGEASR NEVERIANIA RKAEAAIVIG VGGGKTLDTA DATA SEQUENCE KAVADELDAY IVIVPTAAST DAPTSALSVI YXXXXVFESY RFYKKNPDLV DATA SEQUENCE LVDTKIIANA PPRLLASGIA DALATWVEAR SVIKSGGKTM AGGIPTIAAE DATA SEQUENCE AIAEKCEQTL FKYGKLAYES VKAKVVTPAL EAVVEANTLL SGLGFESGGL DATA SEQUENCE AAAHAIHNGF TALEGEIHHL THGEKVAFGT LVQLALEEHS QQEIERYIEL DATA SEQUENCE YLCLDLPVTL EDIKLKDASR EDILKVAKAA TAEGETIHNA FNVTADDVAD DATA SEQUENCE AIFAADQYAK AYKEK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.002 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 4 E N 0.847 121.045 120.200 -0.003 0.000 2.301 4 E HA 0.526 4.872 4.350 -0.007 0.000 0.275 4 E C -0.235 176.368 176.600 0.004 0.000 1.030 4 E CA -0.682 55.718 56.400 -0.001 0.000 0.852 4 E CB 1.028 30.726 29.700 -0.004 0.000 1.060 4 E HN 0.706 nan 8.360 nan 0.000 0.401 5 R N 0.781 121.288 120.500 0.011 0.000 2.474 5 R HA 0.593 4.928 4.340 -0.007 0.000 0.295 5 R C -0.952 175.369 176.300 0.035 0.000 0.980 5 R CA -0.863 55.251 56.100 0.023 0.000 0.934 5 R CB 1.371 31.685 30.300 0.023 0.000 1.101 5 R HN 0.321 nan 8.270 nan 0.000 0.469 6 V N 3.644 123.588 119.914 0.049 0.000 2.709 6 V HA 0.499 4.614 4.120 -0.007 0.000 0.308 6 V C -1.321 174.850 176.094 0.127 0.000 1.062 6 V CA -0.795 61.542 62.300 0.061 0.000 0.901 6 V CB 1.736 33.565 31.823 0.009 0.000 1.003 6 V HN 0.763 nan 8.190 nan 0.000 0.425 7 F N 6.396 126.326 119.950 -0.032 0.000 2.547 7 F HA 0.835 5.357 4.527 -0.007 0.000 0.316 7 F C -0.545 175.233 175.800 -0.036 0.000 1.121 7 F CA -0.633 57.344 58.000 -0.037 0.000 0.911 7 F CB 1.385 40.366 39.000 -0.032 0.000 1.179 7 F HN 0.550 nan 8.300 nan 0.000 0.443 8 I N 2.138 122.364 120.570 -0.573 0.000 2.892 8 I HA 0.886 5.051 4.170 -0.007 0.000 0.306 8 I C -1.102 174.585 176.117 -0.717 0.000 1.078 8 I CA -0.757 60.286 61.300 -0.428 0.000 1.032 8 I CB 2.053 39.920 38.000 -0.223 0.000 1.229 8 I HN 0.592 nan 8.210 nan 0.000 0.435 9 S N 3.024 118.512 115.700 -0.353 0.000 2.567 9 S HA 0.632 5.098 4.470 -0.007 0.000 0.270 9 S C -3.001 171.536 174.600 -0.106 0.000 1.152 9 S CA -0.865 57.178 58.200 -0.263 0.000 0.835 9 S CB 2.088 65.215 63.200 -0.122 0.000 1.115 9 S HN 0.700 nan 8.310 nan 0.000 0.459 10 P HA 0.291 nan 4.420 nan 0.000 0.272 10 P C 0.464 177.756 177.300 -0.012 0.000 1.223 10 P CA -0.197 62.878 63.100 -0.041 0.000 0.784 10 P CB 0.691 32.383 31.700 -0.013 0.000 0.923 11 A N 2.392 125.197 122.820 -0.024 0.000 1.969 11 A HA -0.101 4.214 4.320 -0.007 0.000 0.218 11 A C 1.045 178.648 177.584 0.031 0.000 1.169 11 A CA 1.503 53.543 52.037 0.006 0.000 0.635 11 A CB -0.471 18.527 19.000 -0.003 0.000 0.810 11 A HN 0.632 nan 8.150 nan 0.000 0.445 12 K N -2.154 118.260 120.400 0.024 0.000 2.543 12 K HA 0.461 4.777 4.320 -0.007 0.000 0.255 12 K C -2.236 174.400 176.600 0.061 0.000 0.934 12 K CA -0.659 55.653 56.287 0.041 0.000 0.810 12 K CB 1.390 33.900 32.500 0.016 0.000 1.315 12 K HN 0.150 nan 8.250 nan 0.000 0.433 13 Y N 3.443 123.706 120.300 -0.060 0.000 2.361 13 Y HA 0.569 5.115 4.550 -0.007 0.000 0.337 13 Y C -1.747 174.100 175.900 -0.088 0.000 0.965 13 Y CA -0.607 57.451 58.100 -0.070 0.000 1.091 13 Y CB 1.650 40.087 38.460 -0.038 0.000 1.182 13 Y HN 0.237 nan 8.280 nan 0.000 0.450 14 V N 6.705 126.266 119.914 -0.588 0.000 2.577 14 V HA 0.446 4.562 4.120 -0.007 0.000 0.303 14 V C -1.027 174.725 176.094 -0.569 0.000 1.042 14 V CA -0.681 61.347 62.300 -0.453 0.000 0.872 14 V CB 1.667 33.190 31.823 -0.501 0.000 0.998 14 V HN 0.793 nan 8.190 nan 0.000 0.423 15 Q N 2.731 122.339 119.800 -0.319 0.000 2.331 15 Q HA 0.777 5.112 4.340 -0.007 0.000 0.272 15 Q C -0.606 175.352 176.000 -0.071 0.000 1.062 15 Q CA -0.262 55.413 55.803 -0.215 0.000 0.806 15 Q CB 2.660 31.339 28.738 -0.098 0.000 1.312 15 Q HN 1.043 nan 8.270 nan 0.000 0.431 16 G N 2.211 110.981 108.800 -0.050 0.000 2.338 16 G HA2 0.108 4.064 3.960 -0.007 0.000 0.295 16 G HA3 0.108 4.064 3.960 -0.007 0.000 0.295 16 G C -1.935 172.960 174.900 -0.009 0.000 1.461 16 G CA -0.968 44.124 45.100 -0.013 0.000 0.817 16 G HN 0.531 nan 8.290 nan 0.000 0.556 17 K N 0.262 120.661 120.400 -0.000 0.000 2.368 17 K HA 0.227 4.543 4.320 -0.007 0.000 0.282 17 K C 0.858 177.462 176.600 0.007 0.000 1.035 17 K CA 0.588 56.875 56.287 0.001 0.000 0.973 17 K CB -0.217 32.284 32.500 0.002 0.000 0.957 17 K HN 0.639 nan 8.250 nan 0.000 0.474 18 N N 1.346 120.050 118.700 0.006 0.000 2.741 18 N HA -0.228 4.508 4.740 -0.007 0.000 0.251 18 N C 0.707 176.231 175.510 0.024 0.000 1.112 18 N CA 0.512 53.569 53.050 0.011 0.000 0.750 18 N CB -1.216 37.277 38.487 0.010 0.000 1.119 18 N HN 0.489 nan 8.380 nan 0.000 0.561 19 V N -2.387 117.546 119.914 0.031 0.000 3.078 19 V HA -0.049 4.067 4.120 -0.007 0.000 0.265 19 V C 1.797 177.951 176.094 0.099 0.000 1.122 19 V CA 1.527 63.876 62.300 0.080 0.000 1.141 19 V CB -0.387 31.480 31.823 0.073 0.000 0.735 19 V HN 0.490 nan 8.190 nan 0.000 0.498 20 I N 2.488 123.086 120.570 0.046 0.000 2.567 20 I HA -0.201 3.964 4.170 -0.007 0.000 0.257 20 I C 2.498 178.641 176.117 0.043 0.000 1.184 20 I CA 1.929 63.253 61.300 0.040 0.000 1.451 20 I CB -0.128 37.876 38.000 0.006 0.000 1.089 20 I HN 0.644 nan 8.210 nan 0.000 0.441 21 T N -2.710 111.863 114.554 0.031 0.000 3.113 21 T HA -0.053 4.292 4.350 -0.007 0.000 0.263 21 T C 1.278 175.969 174.700 -0.014 0.000 1.143 21 T CA 0.486 62.593 62.100 0.011 0.000 1.090 21 T CB -0.234 68.636 68.868 0.004 0.000 0.922 21 T HN 0.364 nan 8.240 nan 0.000 0.521 22 K N -0.026 120.368 120.400 -0.010 0.000 2.478 22 K HA 0.423 4.739 4.320 -0.007 0.000 0.205 22 K C 1.345 177.839 176.600 -0.177 0.000 1.033 22 K CA -0.217 55.974 56.287 -0.161 0.000 1.091 22 K CB 0.207 32.519 32.500 -0.315 0.000 0.844 22 K HN 0.276 nan 8.250 nan 0.000 0.507 23 I N 1.384 121.976 120.570 0.037 0.000 2.208 23 I HA -0.328 3.838 4.170 -0.007 0.000 0.245 23 I C 2.168 178.309 176.117 0.040 0.000 1.097 23 I CA 1.466 62.844 61.300 0.130 0.000 1.363 23 I CB 0.080 38.137 38.000 0.095 0.000 1.051 23 I HN 0.223 nan 8.210 nan 0.000 0.413 24 A N 0.575 123.382 122.820 -0.022 0.000 1.972 24 A HA -0.222 4.093 4.320 -0.007 0.000 0.219 24 A C 2.042 179.576 177.584 -0.084 0.000 1.169 24 A CA 1.908 53.924 52.037 -0.035 0.000 0.635 24 A CB -0.810 18.169 19.000 -0.034 0.000 0.810 24 A HN 0.576 nan 8.150 nan 0.000 0.446 25 N N -0.973 117.613 118.700 -0.189 0.000 2.106 25 N HA -0.145 4.591 4.740 -0.007 0.000 0.188 25 N C 1.450 176.818 175.510 -0.237 0.000 1.029 25 N CA 1.639 54.524 53.050 -0.274 0.000 0.848 25 N CB -0.473 37.735 38.487 -0.464 0.000 1.007 25 N HN 0.616 nan 8.380 nan 0.000 0.423 26 Y N 0.999 121.294 120.300 -0.009 0.000 2.421 26 Y HA 0.087 4.632 4.550 -0.007 0.000 0.292 26 Y C 1.993 177.878 175.900 -0.025 0.000 1.136 26 Y CA 0.402 58.500 58.100 -0.003 0.000 1.255 26 Y CB -0.363 38.107 38.460 0.016 0.000 0.991 26 Y HN -0.002 nan 8.280 nan 0.000 0.552 27 L N -0.253 121.014 121.223 0.073 0.000 2.611 27 L HA 0.040 4.376 4.340 -0.007 0.000 0.229 27 L C 1.964 178.798 176.870 -0.060 0.000 1.137 27 L CA 0.161 54.990 54.840 -0.018 0.000 0.901 27 L CB -0.277 41.779 42.059 -0.004 0.000 1.098 27 L HN 0.239 nan 8.230 nan 0.000 0.456 28 E N 1.601 121.775 120.200 -0.043 0.000 1.998 28 E HA -0.256 4.090 4.350 -0.007 0.000 0.221 28 E C 1.688 178.254 176.600 -0.057 0.000 1.018 28 E CA 1.681 58.053 56.400 -0.047 0.000 0.891 28 E CB -0.262 29.414 29.700 -0.041 0.000 0.807 28 E HN 0.395 nan 8.360 nan 0.000 0.523 29 G N -0.061 108.707 108.800 -0.054 0.000 3.262 29 G HA2 0.019 3.975 3.960 -0.007 0.000 0.222 29 G HA3 0.019 3.975 3.960 -0.007 0.000 0.222 29 G C 0.911 175.755 174.900 -0.094 0.000 1.269 29 G CA -0.017 45.049 45.100 -0.057 0.000 1.032 29 G HN 0.224 nan 8.290 nan 0.000 0.502 30 I N -0.462 120.025 120.570 -0.138 0.000 3.194 30 I HA 0.325 4.491 4.170 -0.007 0.000 0.271 30 I C 1.312 177.342 176.117 -0.144 0.000 1.150 30 I CA 1.130 62.300 61.300 -0.217 0.000 1.440 30 I CB -0.500 37.233 38.000 -0.445 0.000 1.276 30 I HN 0.204 nan 8.210 nan 0.000 0.457 31 G N 1.515 110.251 108.800 -0.106 0.000 2.342 31 G HA2 0.214 4.169 3.960 -0.007 0.000 0.297 31 G HA3 0.214 4.169 3.960 -0.007 0.000 0.297 31 G C -0.939 173.938 174.900 -0.039 0.000 1.313 31 G CA 0.070 45.133 45.100 -0.061 0.000 0.830 31 G HN 0.200 nan 8.290 nan 0.000 0.506 32 N N -1.473 117.215 118.700 -0.020 0.000 2.143 32 N HA 0.218 4.953 4.740 -0.007 0.000 0.222 32 N C -0.128 175.385 175.510 0.005 0.000 1.264 32 N CA -0.142 52.903 53.050 -0.008 0.000 0.897 32 N CB 0.987 39.470 38.487 -0.007 0.000 1.092 32 N HN 0.400 nan 8.380 nan 0.000 0.516 33 K N 0.405 120.810 120.400 0.008 0.000 2.376 33 K HA 0.553 4.868 4.320 -0.007 0.000 0.257 33 K C -0.898 175.719 176.600 0.029 0.000 0.939 33 K CA -0.633 55.666 56.287 0.020 0.000 0.809 33 K CB 2.033 34.545 32.500 0.019 0.000 1.121 33 K HN 0.255 nan 8.250 nan 0.000 0.425 34 T N -1.854 112.724 114.554 0.041 0.000 2.865 34 T HA 0.590 4.935 4.350 -0.007 0.000 0.294 34 T C -1.267 173.471 174.700 0.064 0.000 1.119 34 T CA -0.859 61.273 62.100 0.052 0.000 1.007 34 T CB 1.682 70.584 68.868 0.056 0.000 1.225 34 T HN 0.273 nan 8.240 nan 0.000 0.515 35 V N 1.197 121.153 119.914 0.069 0.000 2.588 35 V HA 0.756 4.871 4.120 -0.007 0.000 0.304 35 V C -1.344 174.805 176.094 0.091 0.000 1.042 35 V CA -0.605 61.746 62.300 0.086 0.000 0.877 35 V CB 1.578 33.445 31.823 0.073 0.000 0.996 35 V HN 0.962 nan 8.190 nan 0.000 0.425 36 V N 8.122 128.122 119.914 0.144 0.000 2.409 36 V HA 0.547 4.663 4.120 -0.007 0.000 0.291 36 V C -0.129 176.068 176.094 0.171 0.000 1.020 36 V CA -0.415 61.957 62.300 0.120 0.000 0.848 36 V CB 1.535 33.444 31.823 0.143 0.000 0.990 36 V HN 0.756 nan 8.190 nan 0.000 0.430 37 I N 4.282 124.871 120.570 0.032 0.000 2.354 37 I HA 0.877 5.043 4.170 -0.007 0.000 0.292 37 I C 0.187 176.239 176.117 -0.108 0.000 0.989 37 I CA -0.310 61.022 61.300 0.053 0.000 1.188 37 I CB 1.671 39.671 38.000 -0.001 0.000 1.342 37 I HN 0.737 nan 8.210 nan 0.000 0.457 38 A N 4.275 127.088 122.820 -0.012 0.000 2.608 38 A HA 0.577 4.892 4.320 -0.007 0.000 0.292 38 A C -1.507 176.168 177.584 0.152 0.000 1.066 38 A CA -0.834 51.077 52.037 -0.211 0.000 0.676 38 A CB 1.434 19.914 19.000 -0.867 0.000 1.277 38 A HN 0.730 nan 8.150 nan 0.000 0.413 39 D N 0.133 120.628 120.400 0.157 0.000 2.411 39 D HA 0.308 4.944 4.640 -0.007 0.000 0.251 39 D C 0.792 177.283 176.300 0.318 0.000 1.201 39 D CA 0.052 54.226 54.000 0.290 0.000 0.996 39 D CB 0.308 41.259 40.800 0.251 0.000 1.101 39 D HN 0.570 nan 8.370 nan 0.000 0.504 40 E N -0.398 119.965 120.200 0.271 0.000 2.065 40 E HA -0.193 4.152 4.350 -0.007 0.000 0.201 40 E C 2.059 178.778 176.600 0.198 0.000 1.016 40 E CA 1.427 57.972 56.400 0.242 0.000 0.818 40 E CB -0.326 29.454 29.700 0.134 0.000 0.749 40 E HN 0.528 nan 8.360 nan 0.000 0.453 41 I N 0.880 121.526 120.570 0.126 0.000 2.179 41 I HA -0.238 3.928 4.170 -0.007 0.000 0.242 41 I C 2.464 178.614 176.117 0.055 0.000 1.088 41 I CA 0.871 62.222 61.300 0.085 0.000 1.357 41 I CB -0.436 37.599 38.000 0.059 0.000 1.051 41 I HN -0.043 nan 8.210 nan 0.000 0.409 42 V N -0.281 119.638 119.914 0.007 0.000 2.626 42 V HA -0.236 3.879 4.120 -0.007 0.000 0.252 42 V C 2.128 178.104 176.094 -0.197 0.000 1.067 42 V CA 1.576 63.813 62.300 -0.103 0.000 1.081 42 V CB -0.722 30.996 31.823 -0.174 0.000 0.686 42 V HN 0.481 nan 8.190 nan 0.000 0.468 43 W N 0.825 122.058 121.300 -0.112 0.000 2.342 43 W HA -0.172 4.484 4.660 -0.007 0.000 0.297 43 W C 2.493 178.812 176.519 -0.332 0.000 1.213 43 W CA 1.634 58.800 57.345 -0.299 0.000 1.251 43 W CB -0.074 29.191 29.460 -0.326 0.000 1.136 43 W HN 0.178 nan 8.180 nan 0.000 0.526 44 K N -0.318 120.142 120.400 0.100 0.000 2.031 44 K HA -0.091 4.224 4.320 -0.007 0.000 0.205 44 K C 1.761 178.414 176.600 0.088 0.000 1.049 44 K CA 1.517 57.899 56.287 0.158 0.000 0.939 44 K CB -0.605 31.985 32.500 0.149 0.000 0.717 44 K HN 0.117 nan 8.250 nan 0.000 0.438 45 I N 0.714 121.301 120.570 0.027 0.000 2.127 45 I HA -0.309 3.857 4.170 -0.007 0.000 0.241 45 I C 2.110 178.218 176.117 -0.015 0.000 1.075 45 I CA 1.811 63.113 61.300 0.004 0.000 1.334 45 I CB -0.113 37.876 38.000 -0.019 0.000 1.040 45 I HN 0.235 nan 8.210 nan 0.000 0.405 46 A N -0.863 121.914 122.820 -0.072 0.000 2.334 46 A HA 0.353 4.669 4.320 -0.007 0.000 0.184 46 A C 1.962 179.461 177.584 -0.143 0.000 1.594 46 A CA 0.502 52.489 52.037 -0.083 0.000 1.162 46 A CB -0.733 18.208 19.000 -0.099 0.000 1.426 46 A HN 0.324 nan 8.150 nan 0.000 0.494 47 G N 0.049 108.668 108.800 -0.301 0.000 2.514 47 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.217 47 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.217 47 G C 1.391 176.225 174.900 -0.110 0.000 1.198 47 G CA 1.534 46.295 45.100 -0.564 0.000 0.780 47 G HN 0.553 nan 8.290 nan 0.000 0.565 48 H N 0.445 119.667 119.070 0.254 0.000 2.387 48 H HA -0.037 4.514 4.556 -0.007 0.000 0.299 48 H C 2.935 178.345 175.328 0.137 0.000 1.090 48 H CA 1.636 57.847 56.048 0.272 0.000 1.332 48 H CB -0.796 29.098 29.762 0.220 0.000 1.386 48 H HN 0.279 nan 8.280 nan 0.000 0.516 49 T N 1.333 115.995 114.554 0.180 0.000 2.788 49 T HA -0.078 4.268 4.350 -0.007 0.000 0.268 49 T C 2.376 177.121 174.700 0.075 0.000 1.044 49 T CA 0.963 63.125 62.100 0.103 0.000 1.139 49 T CB -0.176 68.726 68.868 0.056 0.000 0.867 49 T HN 0.243 nan 8.240 nan 0.000 0.454 50 I N 0.674 121.270 120.570 0.045 0.000 2.202 50 I HA -0.141 4.025 4.170 -0.007 0.000 0.242 50 I C 2.490 178.652 176.117 0.075 0.000 1.091 50 I CA 0.883 62.200 61.300 0.028 0.000 1.368 50 I CB -0.443 37.536 38.000 -0.036 0.000 1.058 50 I HN 0.090 nan 8.210 nan 0.000 0.410 51 V N 1.391 121.390 119.914 0.142 0.000 2.255 51 V HA -0.312 3.803 4.120 -0.007 0.000 0.247 51 V C 2.184 178.353 176.094 0.124 0.000 1.051 51 V CA 2.035 64.441 62.300 0.177 0.000 1.018 51 V CB -0.921 31.082 31.823 0.301 0.000 0.641 51 V HN 0.466 nan 8.190 nan 0.000 0.445 52 N N 0.043 118.818 118.700 0.125 0.000 2.137 52 N HA -0.179 4.557 4.740 -0.007 0.000 0.190 52 N C 1.788 177.331 175.510 0.054 0.000 1.017 52 N CA 1.393 54.492 53.050 0.082 0.000 0.859 52 N CB -0.303 38.230 38.487 0.078 0.000 1.002 52 N HN 0.525 nan 8.380 nan 0.000 0.428 53 E N 0.728 120.958 120.200 0.050 0.000 2.152 53 E HA -0.011 4.334 4.350 -0.007 0.000 0.192 53 E C 2.269 178.883 176.600 0.024 0.000 0.983 53 E CA 0.267 56.684 56.400 0.029 0.000 0.818 53 E CB -0.201 29.513 29.700 0.024 0.000 0.758 53 E HN 0.412 nan 8.360 nan 0.000 0.467 54 L N 0.559 121.805 121.223 0.038 0.000 2.109 54 L HA -0.110 4.225 4.340 -0.007 0.000 0.207 54 L C 2.425 179.313 176.870 0.029 0.000 1.086 54 L CA 1.004 55.865 54.840 0.034 0.000 0.760 54 L CB -0.232 41.856 42.059 0.049 0.000 0.910 54 L HN 0.020 nan 8.230 nan 0.000 0.437 55 K N 0.406 120.828 120.400 0.037 0.000 2.026 55 K HA -0.168 4.147 4.320 -0.007 0.000 0.208 55 K C 2.063 178.673 176.600 0.017 0.000 1.048 55 K CA 1.270 57.575 56.287 0.030 0.000 0.929 55 K CB -0.072 32.449 32.500 0.036 0.000 0.713 55 K HN 0.210 nan 8.250 nan 0.000 0.439 56 K N -0.214 120.195 120.400 0.015 0.000 2.218 56 K HA -0.127 4.188 4.320 -0.007 0.000 0.205 56 K C 1.687 178.286 176.600 -0.001 0.000 1.046 56 K CA 1.236 57.526 56.287 0.006 0.000 0.933 56 K CB -0.083 32.419 32.500 0.003 0.000 0.728 56 K HN 0.238 nan 8.250 nan 0.000 0.454 57 G N 0.309 109.108 108.800 -0.001 0.000 3.434 57 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.258 57 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.258 57 G C -0.243 174.654 174.900 -0.005 0.000 1.128 57 G CA -0.430 44.664 45.100 -0.009 0.000 0.792 57 G HN 0.199 nan 8.290 nan 0.000 0.539 58 N N -0.438 118.262 118.700 0.001 0.000 2.741 58 N HA -0.151 4.585 4.740 -0.007 0.000 0.250 58 N C -0.100 175.413 175.510 0.005 0.000 1.115 58 N CA 0.746 53.798 53.050 0.003 0.000 0.724 58 N CB -1.217 37.269 38.487 -0.002 0.000 1.090 58 N HN 0.426 nan 8.380 nan 0.000 0.558 59 I N 0.854 121.430 120.570 0.010 0.000 2.312 59 I HA 0.359 4.525 4.170 -0.007 0.000 0.290 59 I C 1.039 177.171 176.117 0.025 0.000 1.008 59 I CA -0.555 60.753 61.300 0.014 0.000 1.226 59 I CB 1.364 39.372 38.000 0.013 0.000 1.371 59 I HN 0.099 nan 8.210 nan 0.000 0.468 60 A N 5.541 128.376 122.820 0.025 0.000 2.483 60 A HA 0.639 4.955 4.320 -0.007 0.000 0.238 60 A C 0.165 177.778 177.584 0.047 0.000 1.070 60 A CA -0.102 51.954 52.037 0.033 0.000 0.770 60 A CB 0.291 19.307 19.000 0.027 0.000 1.008 60 A HN 0.868 nan 8.150 nan 0.000 0.497 61 A N 2.436 125.292 122.820 0.060 0.000 2.599 61 A HA 0.541 4.857 4.320 -0.007 0.000 0.281 61 A C -0.587 177.055 177.584 0.097 0.000 1.137 61 A CA -0.593 51.497 52.037 0.087 0.000 0.767 61 A CB 0.585 19.652 19.000 0.112 0.000 1.266 61 A HN 0.719 nan 8.150 nan 0.000 0.420 62 E N 2.049 122.304 120.200 0.091 0.000 2.220 62 E HA 0.117 4.462 4.350 -0.007 0.000 0.272 62 E C -0.436 176.244 176.600 0.134 0.000 1.099 62 E CA 0.229 56.680 56.400 0.085 0.000 0.907 62 E CB 0.762 30.504 29.700 0.070 0.000 1.022 62 E HN 0.661 nan 8.360 nan 0.000 0.428 63 E N 1.906 122.166 120.200 0.099 0.000 2.003 63 E HA 0.187 4.533 4.350 -0.007 0.000 0.279 63 E C -0.488 176.155 176.600 0.072 0.000 1.132 63 E CA -0.247 56.220 56.400 0.112 0.000 0.888 63 E CB 0.923 30.488 29.700 -0.225 0.000 1.056 63 E HN 0.120 nan 8.360 nan 0.000 0.399 64 V N 3.865 123.959 119.914 0.300 0.000 2.481 64 V HA 0.185 4.301 4.120 -0.007 0.000 0.286 64 V C 0.057 176.397 176.094 0.409 0.000 1.042 64 V CA -0.832 61.617 62.300 0.248 0.000 0.928 64 V CB 1.769 33.724 31.823 0.220 0.000 0.986 64 V HN 0.363 nan 8.190 nan 0.000 0.462 65 V N 5.374 125.439 119.914 0.251 0.000 2.328 65 V HA 0.290 4.405 4.120 -0.007 0.000 0.278 65 V C -0.141 176.128 176.094 0.290 0.000 1.021 65 V CA -0.524 61.969 62.300 0.322 0.000 0.838 65 V CB 0.934 32.815 31.823 0.098 0.000 0.999 65 V HN 0.685 nan 8.190 nan 0.000 0.447 66 F N 4.951 125.012 119.950 0.184 0.000 2.578 66 F HA 0.105 4.628 4.527 -0.007 0.000 0.381 66 F C 1.846 177.693 175.800 0.079 0.000 1.069 66 F CA 0.345 58.407 58.000 0.103 0.000 1.231 66 F CB 1.278 40.322 39.000 0.074 0.000 1.086 66 F HN 0.657 nan 8.300 nan 0.000 0.564 67 S N 3.575 118.946 115.700 -0.548 0.000 2.383 67 S HA 0.040 4.505 4.470 -0.007 0.000 0.229 67 S C 1.705 175.952 174.600 -0.589 0.000 1.030 67 S CA 0.930 58.849 58.200 -0.469 0.000 1.002 67 S CB -0.703 62.278 63.200 -0.365 0.000 0.829 67 S HN 1.771 nan 8.310 nan 0.000 0.467 68 G N 0.987 109.036 108.800 -1.251 0.000 2.255 68 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.196 68 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.196 68 G C -0.250 174.418 174.900 -0.386 0.000 0.998 68 G CA -0.052 44.685 45.100 -0.604 0.000 0.656 68 G HN 0.887 nan 8.290 nan 0.000 0.490 69 E N -0.031 119.858 120.200 -0.517 0.000 2.191 69 E HA 0.728 5.073 4.350 -0.007 0.000 0.263 69 E C 0.001 176.640 176.600 0.065 0.000 0.881 69 E CA -0.544 55.781 56.400 -0.124 0.000 0.757 69 E CB 1.916 31.551 29.700 -0.107 0.000 1.147 69 E HN 0.792 nan 8.360 nan 0.000 0.414 70 A N 3.384 126.379 122.820 0.291 0.000 2.915 70 A HA 0.340 4.656 4.320 -0.007 0.000 0.292 70 A C 0.043 177.736 177.584 0.181 0.000 1.632 70 A CA -0.297 51.947 52.037 0.344 0.000 1.337 70 A CB -0.728 18.443 19.000 0.285 0.000 1.111 70 A HN 0.658 nan 8.150 nan 0.000 0.569 71 S N 0.705 116.491 115.700 0.142 0.000 2.648 71 S HA 0.580 5.045 4.470 -0.007 0.000 0.305 71 S C 0.832 175.488 174.600 0.094 0.000 1.094 71 S CA -0.746 57.508 58.200 0.090 0.000 0.983 71 S CB 1.466 64.693 63.200 0.046 0.000 1.101 71 S HN 0.517 nan 8.310 nan 0.000 0.514 72 R N 1.462 122.005 120.500 0.073 0.000 2.105 72 R HA -0.079 4.256 4.340 -0.007 0.000 0.239 72 R C 1.622 177.959 176.300 0.062 0.000 1.135 72 R CA 2.111 58.252 56.100 0.069 0.000 0.967 72 R CB -1.002 29.329 30.300 0.052 0.000 0.861 72 R HN 0.759 nan 8.270 nan 0.000 0.442 73 N N 0.436 119.165 118.700 0.049 0.000 2.058 73 N HA -0.193 4.542 4.740 -0.007 0.000 0.191 73 N C 1.589 177.130 175.510 0.051 0.000 1.037 73 N CA 1.618 54.691 53.050 0.040 0.000 0.848 73 N CB -0.455 38.046 38.487 0.023 0.000 1.021 73 N HN 0.282 nan 8.380 nan 0.000 0.422 74 E N 1.354 121.590 120.200 0.061 0.000 2.118 74 E HA -0.097 4.248 4.350 -0.007 0.000 0.195 74 E C 1.859 178.532 176.600 0.122 0.000 0.992 74 E CA 0.766 57.218 56.400 0.086 0.000 0.804 74 E CB -0.216 29.547 29.700 0.104 0.000 0.741 74 E HN 0.073 nan 8.360 nan 0.000 0.458 75 V N 0.752 120.738 119.914 0.120 0.000 2.427 75 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 75 V C 2.061 178.202 176.094 0.078 0.000 1.051 75 V CA 2.150 64.513 62.300 0.105 0.000 1.048 75 V CB -0.471 31.412 31.823 0.100 0.000 0.666 75 V HN 0.312 nan 8.190 nan 0.000 0.456 76 E N -0.092 120.148 120.200 0.066 0.000 2.072 76 E HA -0.207 4.138 4.350 -0.007 0.000 0.190 76 E C 2.374 179.004 176.600 0.050 0.000 0.982 76 E CA 0.990 57.421 56.400 0.052 0.000 0.803 76 E CB -0.182 29.544 29.700 0.043 0.000 0.755 76 E HN 0.466 nan 8.360 nan 0.000 0.453 77 R N 1.213 121.745 120.500 0.053 0.000 2.082 77 R HA -0.168 4.167 4.340 -0.007 0.000 0.234 77 R C 2.288 178.623 176.300 0.059 0.000 1.136 77 R CA 1.584 57.713 56.100 0.049 0.000 0.935 77 R CB -0.310 30.019 30.300 0.048 0.000 0.842 77 R HN 0.121 nan 8.270 nan 0.000 0.430 78 I N 0.870 121.487 120.570 0.078 0.000 2.286 78 I HA -0.208 3.957 4.170 -0.007 0.000 0.248 78 I C 2.552 178.708 176.117 0.065 0.000 1.115 78 I CA 1.165 62.516 61.300 0.084 0.000 1.392 78 I CB -0.347 37.721 38.000 0.113 0.000 1.065 78 I HN 0.349 nan 8.210 nan 0.000 0.418 79 A N 0.760 123.614 122.820 0.057 0.000 1.969 79 A HA -0.180 4.135 4.320 -0.007 0.000 0.218 79 A C 2.091 179.700 177.584 0.041 0.000 1.169 79 A CA 1.552 53.617 52.037 0.046 0.000 0.635 79 A CB -0.541 18.485 19.000 0.044 0.000 0.810 79 A HN 0.408 nan 8.150 nan 0.000 0.445 80 N N 0.202 118.926 118.700 0.040 0.000 2.106 80 N HA -0.068 4.668 4.740 -0.007 0.000 0.188 80 N C 1.730 177.260 175.510 0.034 0.000 1.029 80 N CA 1.449 54.520 53.050 0.034 0.000 0.848 80 N CB -0.360 38.145 38.487 0.031 0.000 1.007 80 N HN 0.545 nan 8.380 nan 0.000 0.423 81 I N 1.438 122.031 120.570 0.039 0.000 2.151 81 I HA -0.290 3.876 4.170 -0.007 0.000 0.243 81 I C 2.388 178.529 176.117 0.040 0.000 1.080 81 I CA 1.251 62.575 61.300 0.039 0.000 1.339 81 I CB -0.393 37.636 38.000 0.048 0.000 1.039 81 I HN 0.066 nan 8.210 nan 0.000 0.409 82 A N 0.566 123.413 122.820 0.044 0.000 1.902 82 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 82 A C 2.389 179.994 177.584 0.035 0.000 1.181 82 A CA 1.304 53.366 52.037 0.043 0.000 0.623 82 A CB -0.437 18.589 19.000 0.043 0.000 0.818 82 A HN 0.243 nan 8.150 nan 0.000 0.443 83 R N 0.252 120.772 120.500 0.033 0.000 2.097 83 R HA -0.137 4.198 4.340 -0.007 0.000 0.236 83 R C 2.082 178.397 176.300 0.025 0.000 1.135 83 R CA 1.864 57.981 56.100 0.028 0.000 0.934 83 R CB -0.835 29.481 30.300 0.027 0.000 0.846 83 R HN 0.632 nan 8.270 nan 0.000 0.431 84 K N 0.229 120.644 120.400 0.025 0.000 2.059 84 K HA -0.132 4.183 4.320 -0.007 0.000 0.212 84 K C 1.962 178.575 176.600 0.021 0.000 1.050 84 K CA 1.773 58.073 56.287 0.021 0.000 0.927 84 K CB -0.245 32.267 32.500 0.021 0.000 0.714 84 K HN 0.187 nan 8.250 nan 0.000 0.447 85 A N 1.624 124.459 122.820 0.025 0.000 2.209 85 A HA -0.119 4.197 4.320 -0.007 0.000 0.212 85 A C 0.499 178.098 177.584 0.024 0.000 1.158 85 A CA 0.975 53.028 52.037 0.025 0.000 0.742 85 A CB -0.586 18.433 19.000 0.032 0.000 0.790 85 A HN 0.539 nan 8.150 nan 0.000 0.472 86 E N -2.018 118.197 120.200 0.024 0.000 2.360 86 E HA -0.219 4.127 4.350 -0.007 0.000 0.238 86 E C 0.047 176.662 176.600 0.025 0.000 1.186 86 E CA 0.152 56.566 56.400 0.023 0.000 0.719 86 E CB -2.517 27.194 29.700 0.018 0.000 1.236 86 E HN 1.020 nan 8.360 nan 0.000 0.386 87 A N 0.358 123.196 122.820 0.030 0.000 2.401 87 A HA 0.625 4.941 4.320 -0.007 0.000 0.259 87 A C 1.171 178.776 177.584 0.035 0.000 1.103 87 A CA 0.291 52.348 52.037 0.033 0.000 0.789 87 A CB 1.049 20.074 19.000 0.041 0.000 1.035 87 A HN 0.865 nan 8.150 nan 0.000 0.491 88 A N 2.551 125.391 122.820 0.033 0.000 2.348 88 A HA 0.539 4.855 4.320 -0.007 0.000 0.224 88 A C 0.324 177.946 177.584 0.064 0.000 1.227 88 A CA 0.221 52.282 52.037 0.040 0.000 0.885 88 A CB -0.096 18.918 19.000 0.023 0.000 0.933 88 A HN 0.689 nan 8.150 nan 0.000 0.506 89 I N 0.364 120.974 120.570 0.067 0.000 2.534 89 I HA 0.340 4.506 4.170 -0.007 0.000 0.288 89 I C -1.244 174.924 176.117 0.084 0.000 1.077 89 I CA -0.815 60.548 61.300 0.105 0.000 1.051 89 I CB 2.503 40.553 38.000 0.083 0.000 1.234 89 I HN -0.183 nan 8.210 nan 0.000 0.425 90 V N 7.061 127.023 119.914 0.080 0.000 2.459 90 V HA 0.505 4.620 4.120 -0.007 0.000 0.295 90 V C -0.111 175.994 176.094 0.020 0.000 1.029 90 V CA -0.463 61.859 62.300 0.036 0.000 0.874 90 V CB 1.992 33.817 31.823 0.003 0.000 0.985 90 V HN 0.451 nan 8.190 nan 0.000 0.438 91 I N 3.947 124.519 120.570 0.004 0.000 2.411 91 I HA 0.554 4.719 4.170 -0.007 0.000 0.284 91 I C 0.585 176.658 176.117 -0.074 0.000 1.012 91 I CA -0.302 60.983 61.300 -0.025 0.000 1.119 91 I CB 1.825 39.820 38.000 -0.009 0.000 1.261 91 I HN 0.725 nan 8.210 nan 0.000 0.448 92 G N 5.663 114.399 108.800 -0.105 0.000 2.356 92 G HA2 0.640 4.596 3.960 -0.007 0.000 0.322 92 G HA3 0.640 4.596 3.960 -0.007 0.000 0.322 92 G C -0.896 173.905 174.900 -0.165 0.000 1.125 92 G CA -0.340 44.670 45.100 -0.150 0.000 0.885 92 G HN 0.332 nan 8.290 nan 0.000 0.467 93 V N 1.696 121.485 119.914 -0.209 0.000 2.623 93 V HA 0.944 5.059 4.120 -0.007 0.000 0.304 93 V C 0.656 176.627 176.094 -0.205 0.000 1.054 93 V CA 0.502 62.674 62.300 -0.214 0.000 0.882 93 V CB 0.767 32.414 31.823 -0.293 0.000 1.002 93 V HN 1.661 nan 8.190 nan 0.000 0.424 94 G N 3.561 112.271 108.800 -0.149 0.000 2.225 94 G HA2 0.393 4.349 3.960 -0.007 0.000 0.203 94 G HA3 0.393 4.349 3.960 -0.007 0.000 0.203 94 G C 0.033 174.887 174.900 -0.076 0.000 1.335 94 G CA 0.112 45.146 45.100 -0.111 0.000 1.183 94 G HN 1.196 nan 8.290 nan 0.000 0.488 95 G N -0.763 108.006 108.800 -0.051 0.000 2.532 95 G HA2 0.594 4.550 3.960 -0.007 0.000 0.291 95 G HA3 0.594 4.550 3.960 -0.007 0.000 0.291 95 G C 1.490 176.366 174.900 -0.040 0.000 1.349 95 G CA 0.833 45.918 45.100 -0.024 0.000 1.038 95 G HN 1.805 nan 8.290 nan 0.000 0.518 96 G N -0.073 108.721 108.800 -0.010 0.000 2.631 96 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.219 96 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.219 96 G C 1.700 176.586 174.900 -0.023 0.000 1.214 96 G CA 1.452 46.545 45.100 -0.011 0.000 0.785 96 G HN 0.591 nan 8.290 nan 0.000 0.596 97 K N -0.373 120.035 120.400 0.013 0.000 2.063 97 K HA -0.092 4.223 4.320 -0.007 0.000 0.208 97 K C 2.811 179.256 176.600 -0.258 0.000 1.048 97 K CA 1.700 58.002 56.287 0.026 0.000 0.928 97 K CB -0.417 32.217 32.500 0.224 0.000 0.713 97 K HN 0.292 nan 8.250 nan 0.000 0.442 98 T N 1.845 116.145 114.554 -0.423 0.000 2.788 98 T HA -0.075 4.270 4.350 -0.007 0.000 0.268 98 T C 1.832 176.251 174.700 -0.469 0.000 1.044 98 T CA 0.999 62.612 62.100 -0.812 0.000 1.139 98 T CB -0.123 68.443 68.868 -0.504 0.000 0.867 98 T HN 0.117 nan 8.240 nan 0.000 0.454 99 L N 0.699 121.767 121.223 -0.258 0.000 2.109 99 L HA -0.061 4.275 4.340 -0.007 0.000 0.207 99 L C 2.490 179.267 176.870 -0.154 0.000 1.086 99 L CA 1.018 55.751 54.840 -0.179 0.000 0.760 99 L CB -0.555 41.439 42.059 -0.110 0.000 0.910 99 L HN 0.142 nan 8.230 nan 0.000 0.437 100 D N -0.250 120.095 120.400 -0.092 0.000 2.097 100 D HA -0.140 4.496 4.640 -0.007 0.000 0.197 100 D C 2.179 178.447 176.300 -0.054 0.000 0.984 100 D CA 1.668 55.674 54.000 0.010 0.000 0.826 100 D CB -0.159 40.717 40.800 0.126 0.000 0.973 100 D HN 0.215 nan 8.370 nan 0.000 0.460 101 T N 1.003 115.490 114.554 -0.112 0.000 2.684 101 T HA -0.167 4.178 4.350 -0.007 0.000 0.267 101 T C 2.009 176.628 174.700 -0.136 0.000 1.036 101 T CA 1.682 63.725 62.100 -0.095 0.000 1.148 101 T CB -0.323 68.423 68.868 -0.204 0.000 0.863 101 T HN 0.200 nan 8.240 nan 0.000 0.436 102 A N 1.466 124.162 122.820 -0.207 0.000 1.940 102 A HA -0.141 4.174 4.320 -0.007 0.000 0.219 102 A C 2.262 179.721 177.584 -0.208 0.000 1.176 102 A CA 1.664 53.596 52.037 -0.175 0.000 0.631 102 A CB -0.430 18.462 19.000 -0.180 0.000 0.814 102 A HN 0.474 nan 8.150 nan 0.000 0.446 103 K N -0.454 119.754 120.400 -0.320 0.000 2.057 103 K HA 0.012 4.327 4.320 -0.007 0.000 0.206 103 K C 2.331 178.592 176.600 -0.566 0.000 1.050 103 K CA 0.984 56.934 56.287 -0.561 0.000 0.935 103 K CB -0.289 31.628 32.500 -0.972 0.000 0.715 103 K HN 0.437 nan 8.250 nan 0.000 0.439 104 A N 0.980 123.583 122.820 -0.361 0.000 1.877 104 A HA -0.130 4.185 4.320 -0.007 0.000 0.216 104 A C 2.346 179.908 177.584 -0.036 0.000 1.186 104 A CA 1.422 53.426 52.037 -0.056 0.000 0.620 104 A CB -0.716 18.355 19.000 0.118 0.000 0.822 104 A HN 0.067 nan 8.150 nan 0.000 0.443 105 V N -0.100 119.785 119.914 -0.048 0.000 2.332 105 V HA -0.273 3.842 4.120 -0.007 0.000 0.248 105 V C 3.044 179.123 176.094 -0.026 0.000 1.055 105 V CA 1.998 64.288 62.300 -0.016 0.000 1.038 105 V CB -1.184 30.634 31.823 -0.008 0.000 0.651 105 V HN 0.624 nan 8.190 nan 0.000 0.450 106 A N -0.492 122.286 122.820 -0.069 0.000 1.972 106 A HA -0.247 4.069 4.320 -0.007 0.000 0.219 106 A C 1.982 179.548 177.584 -0.030 0.000 1.169 106 A CA 1.959 53.964 52.037 -0.053 0.000 0.635 106 A CB -0.562 18.381 19.000 -0.095 0.000 0.810 106 A HN 0.527 nan 8.150 nan 0.000 0.446 107 D N -0.317 120.062 120.400 -0.035 0.000 2.144 107 D HA -0.095 4.541 4.640 -0.007 0.000 0.200 107 D C 1.974 178.295 176.300 0.035 0.000 0.978 107 D CA 0.954 54.964 54.000 0.017 0.000 0.833 107 D CB -0.119 40.721 40.800 0.066 0.000 0.961 107 D HN 0.416 nan 8.370 nan 0.000 0.470 108 E N 0.104 120.324 120.200 0.033 0.000 2.072 108 E HA -0.064 4.282 4.350 -0.007 0.000 0.191 108 E C 2.175 178.795 176.600 0.032 0.000 0.985 108 E CA 0.525 56.947 56.400 0.038 0.000 0.801 108 E CB -0.084 29.639 29.700 0.039 0.000 0.750 108 E HN 0.381 nan 8.360 nan 0.000 0.452 109 L N 0.224 121.463 121.223 0.027 0.000 2.567 109 L HA 0.063 4.399 4.340 -0.007 0.000 0.225 109 L C 0.390 177.279 176.870 0.032 0.000 1.119 109 L CA 0.071 54.928 54.840 0.029 0.000 0.871 109 L CB -0.244 41.833 42.059 0.030 0.000 1.036 109 L HN 0.063 nan 8.230 nan 0.000 0.459 110 D N 0.586 121.003 120.400 0.030 0.000 2.837 110 D HA -0.181 4.455 4.640 -0.007 0.000 0.230 110 D C 0.341 176.667 176.300 0.043 0.000 1.152 110 D CA 0.690 54.710 54.000 0.033 0.000 0.736 110 D CB -0.279 40.543 40.800 0.035 0.000 1.084 110 D HN 0.416 nan 8.370 nan 0.000 0.429 111 A N 0.069 122.913 122.820 0.041 0.000 2.286 111 A HA 0.487 4.803 4.320 -0.007 0.000 0.286 111 A C -0.267 177.372 177.584 0.091 0.000 1.097 111 A CA -0.473 51.605 52.037 0.068 0.000 0.821 111 A CB 0.391 19.424 19.000 0.055 0.000 1.076 111 A HN 0.389 nan 8.150 nan 0.000 0.490 112 Y N 0.799 121.096 120.300 -0.005 0.000 2.377 112 Y HA 0.451 4.997 4.550 -0.007 0.000 0.330 112 Y C -0.105 175.783 175.900 -0.019 0.000 1.108 112 Y CA 0.183 58.279 58.100 -0.008 0.000 1.308 112 Y CB 0.471 38.931 38.460 0.001 0.000 1.216 112 Y HN 0.578 nan 8.280 nan 0.000 0.518 113 I N 6.768 127.180 120.570 -0.265 0.000 2.433 113 I HA 0.520 4.685 4.170 -0.007 0.000 0.292 113 I C -1.572 174.406 176.117 -0.232 0.000 1.001 113 I CA -0.793 60.401 61.300 -0.177 0.000 1.119 113 I CB 1.160 39.056 38.000 -0.175 0.000 1.289 113 I HN 0.399 nan 8.210 nan 0.000 0.438 114 V N 8.128 127.994 119.914 -0.079 0.000 2.459 114 V HA 0.476 4.592 4.120 -0.007 0.000 0.295 114 V C -0.168 175.875 176.094 -0.084 0.000 1.029 114 V CA -0.648 61.617 62.300 -0.059 0.000 0.874 114 V CB 1.601 33.448 31.823 0.040 0.000 0.985 114 V HN 0.444 nan 8.190 nan 0.000 0.438 115 I N 5.158 125.670 120.570 -0.098 0.000 2.362 115 I HA 0.449 4.614 4.170 -0.007 0.000 0.289 115 I C -0.389 175.672 176.117 -0.092 0.000 0.994 115 I CA -0.488 60.755 61.300 -0.097 0.000 1.158 115 I CB 1.908 39.857 38.000 -0.086 0.000 1.315 115 I HN 0.296 nan 8.210 nan 0.000 0.451 116 V N 8.461 128.318 119.914 -0.096 0.000 2.327 116 V HA 0.288 4.403 4.120 -0.007 0.000 0.272 116 V C -2.287 173.755 176.094 -0.088 0.000 1.019 116 V CA -1.428 60.815 62.300 -0.094 0.000 0.814 116 V CB 1.469 33.234 31.823 -0.097 0.000 1.040 116 V HN 0.551 nan 8.190 nan 0.000 0.440 117 P HA 0.259 nan 4.420 nan 0.000 0.278 117 P C 0.698 177.971 177.300 -0.046 0.000 1.238 117 P CA -0.052 63.018 63.100 -0.049 0.000 0.794 117 P CB 1.123 32.813 31.700 -0.017 0.000 0.955 118 T N -1.717 112.812 114.554 -0.041 0.000 3.105 118 T HA 0.582 4.928 4.350 -0.007 0.000 0.253 118 T C 0.390 175.084 174.700 -0.009 0.000 1.047 118 T CA -0.246 61.834 62.100 -0.033 0.000 0.944 118 T CB -0.107 68.734 68.868 -0.045 0.000 1.016 118 T HN 0.581 nan 8.240 nan 0.000 0.544 119 A N 0.325 123.147 122.820 0.003 0.000 2.604 119 A HA 0.825 5.140 4.320 -0.007 0.000 0.295 119 A C -0.508 177.096 177.584 0.034 0.000 1.067 119 A CA -0.619 51.432 52.037 0.022 0.000 0.683 119 A CB 0.840 19.857 19.000 0.030 0.000 1.281 119 A HN 0.585 nan 8.150 nan 0.000 0.407 120 A N 1.210 124.059 122.820 0.048 0.000 3.245 120 A HA 0.515 4.830 4.320 -0.007 0.000 0.282 120 A C 1.004 178.629 177.584 0.068 0.000 1.417 120 A CA 0.452 52.526 52.037 0.061 0.000 1.149 120 A CB -1.039 18.002 19.000 0.067 0.000 1.155 120 A HN 1.747 nan 8.150 nan 0.000 0.602 121 S N -0.607 115.132 115.700 0.065 0.000 2.511 121 S HA 0.213 4.678 4.470 -0.007 0.000 0.214 121 S C 0.809 175.467 174.600 0.097 0.000 0.997 121 S CA 0.692 58.938 58.200 0.077 0.000 0.908 121 S CB -0.206 63.038 63.200 0.073 0.000 0.803 121 S HN 1.134 nan 8.310 nan 0.000 0.504 122 T N -0.287 114.318 114.554 0.085 0.000 2.792 122 T HA 0.495 4.841 4.350 -0.007 0.000 0.303 122 T C -1.530 173.209 174.700 0.065 0.000 1.310 122 T CA -0.251 61.906 62.100 0.094 0.000 1.007 122 T CB 1.493 70.379 68.868 0.030 0.000 1.335 122 T HN 0.035 nan 8.240 nan 0.000 0.504 123 D N -0.022 120.404 120.400 0.044 0.000 2.427 123 D HA 0.402 5.038 4.640 -0.007 0.000 0.224 123 D C 1.659 178.025 176.300 0.110 0.000 1.157 123 D CA 0.051 54.104 54.000 0.088 0.000 0.828 123 D CB -0.106 40.782 40.800 0.146 0.000 0.974 123 D HN 0.688 nan 8.370 nan 0.000 0.498 124 A N 1.192 124.025 122.820 0.022 0.000 2.015 124 A HA 0.025 4.340 4.320 -0.007 0.000 0.219 124 A C -0.126 177.507 177.584 0.081 0.000 1.163 124 A CA 0.641 52.707 52.037 0.047 0.000 0.646 124 A CB -1.179 17.808 19.000 -0.023 0.000 0.806 124 A HN 0.222 nan 8.150 nan 0.000 0.448 125 P HA -0.217 nan 4.420 nan 0.000 0.217 125 P C 1.625 178.956 177.300 0.052 0.000 1.158 125 P CA 2.435 65.565 63.100 0.050 0.000 0.887 125 P CB -0.246 31.491 31.700 0.062 0.000 0.792 126 T N -4.691 109.907 114.554 0.073 0.000 3.100 126 T HA 0.078 4.423 4.350 -0.007 0.000 0.253 126 T C 0.910 175.612 174.700 0.003 0.000 1.118 126 T CA 0.067 62.189 62.100 0.037 0.000 1.058 126 T CB -0.737 68.139 68.868 0.014 0.000 0.953 126 T HN 0.164 nan 8.240 nan 0.000 0.515 127 S N 0.691 116.418 115.700 0.045 0.000 2.632 127 S HA 0.651 5.117 4.470 -0.007 0.000 0.267 127 S C 1.001 175.633 174.600 0.052 0.000 1.276 127 S CA -0.405 57.806 58.200 0.019 0.000 0.998 127 S CB 1.187 64.464 63.200 0.128 0.000 0.953 127 S HN 0.428 nan 8.310 nan 0.000 0.547 128 A N 0.762 123.598 122.820 0.027 0.000 2.415 128 A HA 0.521 4.837 4.320 -0.007 0.000 0.248 128 A C 0.177 177.777 177.584 0.027 0.000 1.299 128 A CA -0.419 51.696 52.037 0.130 0.000 0.899 128 A CB -1.105 17.991 19.000 0.161 0.000 0.997 128 A HN 1.046 nan 8.150 nan 0.000 0.506 129 L N -4.123 117.049 121.223 -0.085 0.000 2.403 129 L HA 0.972 5.307 4.340 -0.007 0.000 0.253 129 L C -0.395 176.380 176.870 -0.159 0.000 1.045 129 L CA -0.463 54.160 54.840 -0.362 0.000 0.845 129 L CB 1.623 43.207 42.059 -0.793 0.000 1.447 129 L HN 0.060 nan 8.230 nan 0.000 0.411 130 S N -0.828 114.723 115.700 -0.249 0.000 2.720 130 S HA 0.918 5.383 4.470 -0.007 0.000 0.287 130 S C -0.662 173.961 174.600 0.038 0.000 1.168 130 S CA -0.255 57.922 58.200 -0.037 0.000 0.832 130 S CB 1.387 64.583 63.200 -0.007 0.000 1.166 130 S HN 1.562 nan 8.310 nan 0.000 0.493 131 V N -0.890 119.073 119.914 0.083 0.000 2.459 131 V HA 0.681 4.796 4.120 -0.007 0.000 0.295 131 V C -0.646 175.395 176.094 -0.087 0.000 1.029 131 V CA -0.800 61.500 62.300 0.000 0.000 0.874 131 V CB 0.715 32.542 31.823 0.007 0.000 0.985 131 V HN 0.859 nan 8.190 nan 0.000 0.438 132 I N 5.381 125.784 120.570 -0.279 0.000 2.307 132 I HA 0.435 4.601 4.170 -0.007 0.000 0.289 132 I C -0.438 175.430 176.117 -0.414 0.000 1.021 132 I CA -0.260 60.904 61.300 -0.227 0.000 1.224 132 I CB 0.717 38.591 38.000 -0.209 0.000 1.376 132 I HN 0.646 nan 8.210 nan 0.000 0.470 139 F N 3.568 123.517 119.950 -0.002 0.000 2.594 139 F HA 0.007 4.530 4.527 -0.007 0.000 0.384 139 F C 1.230 176.892 175.800 -0.230 0.000 1.060 139 F CA 1.886 59.670 58.000 -0.360 0.000 1.278 139 F CB 0.584 39.365 39.000 -0.365 0.000 0.977 139 F HN 0.844 nan 8.300 nan 0.000 0.576 140 E N 2.179 121.611 120.200 -1.279 0.000 2.367 140 E HA 0.148 4.494 4.350 -0.007 0.000 0.204 140 E C -0.344 175.593 176.600 -1.105 0.000 0.840 140 E CA 0.705 56.583 56.400 -0.870 0.000 1.051 140 E CB 0.524 29.953 29.700 -0.451 0.000 1.051 140 E HN 0.691 nan 8.360 nan 0.000 0.509 141 S N -1.504 113.274 115.700 -1.538 0.000 2.656 141 S HA 0.302 4.768 4.470 -0.007 0.000 0.265 141 S C -1.617 172.689 174.600 -0.490 0.000 1.110 141 S CA -0.930 56.794 58.200 -0.793 0.000 0.821 141 S CB 0.193 63.221 63.200 -0.288 0.000 1.099 141 S HN 0.094 nan 8.310 nan 0.000 0.471 142 Y N 1.590 121.929 120.300 0.064 0.000 2.330 142 Y HA 0.679 5.225 4.550 -0.007 0.000 0.336 142 Y C 0.800 176.673 175.900 -0.045 0.000 1.036 142 Y CA -0.442 57.678 58.100 0.033 0.000 1.125 142 Y CB 1.454 39.949 38.460 0.059 0.000 1.194 142 Y HN 0.862 nan 8.280 nan 0.000 0.469 143 R N 1.644 122.141 120.500 -0.005 0.000 2.637 143 R HA 0.716 5.052 4.340 -0.007 0.000 0.291 143 R C -1.854 174.294 176.300 -0.253 0.000 0.963 143 R CA -0.708 55.361 56.100 -0.052 0.000 0.901 143 R CB 1.219 31.451 30.300 -0.113 0.000 1.160 143 R HN 0.344 nan 8.270 nan 0.000 0.457 144 F N 1.552 121.412 119.950 -0.150 0.000 2.397 144 F HA 0.389 4.912 4.527 -0.008 0.000 0.331 144 F C 0.018 175.701 175.800 -0.194 0.000 1.090 144 F CA -0.480 57.419 58.000 -0.167 0.000 1.065 144 F CB 0.847 39.810 39.000 -0.061 0.000 1.184 144 F HN 0.395 nan 8.300 nan 0.000 0.499 145 Y N 1.121 121.516 120.300 0.158 0.000 2.408 145 Y HA 0.273 4.819 4.550 -0.008 0.000 0.324 145 Y C 1.438 177.404 175.900 0.110 0.000 1.302 145 Y CA -0.963 57.194 58.100 0.095 0.000 1.384 145 Y CB 0.670 39.154 38.460 0.040 0.000 1.367 145 Y HN 0.475 nan 8.280 nan 0.000 0.525 146 K N 0.273 120.824 120.400 0.252 0.000 2.288 146 K HA -0.036 4.280 4.320 -0.007 0.000 0.201 146 K C -0.217 176.448 176.600 0.109 0.000 1.048 146 K CA 1.094 57.466 56.287 0.141 0.000 0.956 146 K CB 0.082 32.640 32.500 0.097 0.000 0.746 146 K HN 0.521 nan 8.250 nan 0.000 0.461 147 K N -0.641 119.828 120.400 0.116 0.000 2.548 147 K HA 0.279 4.594 4.320 -0.007 0.000 0.282 147 K C -1.168 175.468 176.600 0.060 0.000 1.006 147 K CA -0.974 55.350 56.287 0.062 0.000 0.892 147 K CB 1.034 33.541 32.500 0.012 0.000 1.499 147 K HN -0.265 nan 8.250 nan 0.000 0.433 148 N N 0.977 119.685 118.700 0.014 0.000 2.493 148 N HA 0.298 5.034 4.740 -0.007 0.000 0.275 148 N C -2.448 173.027 175.510 -0.058 0.000 1.186 148 N CA -1.374 51.669 53.050 -0.012 0.000 0.978 148 N CB 1.007 39.466 38.487 -0.046 0.000 1.184 148 N HN 0.379 nan 8.380 nan 0.000 0.487 149 P HA 0.000 nan 4.420 nan 0.000 0.266 149 P C 0.196 177.387 177.300 -0.181 0.000 1.193 149 P CA 0.088 63.105 63.100 -0.139 0.000 0.770 149 P CB 0.751 32.383 31.700 -0.113 0.000 0.836 150 D N 0.606 120.810 120.400 -0.327 0.000 2.137 150 D HA -0.016 4.619 4.640 -0.007 0.000 0.202 150 D C 0.428 176.537 176.300 -0.319 0.000 0.970 150 D CA 1.469 55.196 54.000 -0.454 0.000 0.837 150 D CB 0.210 40.314 40.800 -1.160 0.000 0.981 150 D HN 0.122 nan 8.370 nan 0.000 0.475 151 L N 0.680 121.730 121.223 -0.289 0.000 2.470 151 L HA 0.310 4.645 4.340 -0.007 0.000 0.268 151 L C -1.505 175.288 176.870 -0.128 0.000 0.964 151 L CA -0.639 54.114 54.840 -0.144 0.000 0.839 151 L CB 2.375 44.409 42.059 -0.042 0.000 1.276 151 L HN -0.357 nan 8.230 nan 0.000 0.403 152 V N 5.842 125.687 119.914 -0.116 0.000 2.357 152 V HA 0.523 4.639 4.120 -0.007 0.000 0.284 152 V C -0.688 175.241 176.094 -0.275 0.000 1.018 152 V CA -0.479 61.749 62.300 -0.121 0.000 0.841 152 V CB 1.513 33.351 31.823 0.025 0.000 0.991 152 V HN 0.637 nan 8.190 nan 0.000 0.437 153 L N 6.902 127.983 121.223 -0.237 0.000 2.319 153 L HA 0.662 4.997 4.340 -0.007 0.000 0.281 153 L C -0.546 176.190 176.870 -0.222 0.000 1.005 153 L CA -0.003 54.675 54.840 -0.270 0.000 0.828 153 L CB 1.733 43.688 42.059 -0.174 0.000 1.227 153 L HN 0.454 nan 8.230 nan 0.000 0.415 154 V N 4.213 123.957 119.914 -0.283 0.000 2.350 154 V HA 0.378 4.494 4.120 -0.007 0.000 0.285 154 V C -0.543 175.480 176.094 -0.118 0.000 1.014 154 V CA -0.721 61.471 62.300 -0.180 0.000 0.831 154 V CB 1.410 33.116 31.823 -0.196 0.000 1.000 154 V HN 0.631 nan 8.190 nan 0.000 0.433 155 D N 3.712 124.072 120.400 -0.068 0.000 2.396 155 D HA 0.150 4.786 4.640 -0.007 0.000 0.225 155 D C 1.422 177.709 176.300 -0.022 0.000 1.121 155 D CA -0.025 53.952 54.000 -0.039 0.000 0.853 155 D CB 2.028 42.812 40.800 -0.027 0.000 1.043 155 D HN 0.676 nan 8.370 nan 0.000 0.500 156 T N 1.693 116.238 114.554 -0.015 0.000 2.881 156 T HA -0.212 4.133 4.350 -0.007 0.000 0.270 156 T C 1.699 176.398 174.700 -0.002 0.000 1.068 156 T CA 0.917 63.015 62.100 -0.004 0.000 1.131 156 T CB 0.156 69.023 68.868 -0.001 0.000 0.871 156 T HN 0.225 nan 8.240 nan 0.000 0.479 157 K N 1.142 121.540 120.400 -0.004 0.000 2.057 157 K HA 0.043 4.359 4.320 -0.007 0.000 0.206 157 K C 2.050 178.649 176.600 -0.002 0.000 1.050 157 K CA 0.978 57.264 56.287 -0.001 0.000 0.935 157 K CB -0.564 31.936 32.500 -0.000 0.000 0.715 157 K HN 0.275 nan 8.250 nan 0.000 0.439 158 I N 0.999 121.566 120.570 -0.005 0.000 2.252 158 I HA -0.201 3.965 4.170 -0.007 0.000 0.245 158 I C 2.178 178.293 176.117 -0.002 0.000 1.102 158 I CA 1.297 62.593 61.300 -0.007 0.000 1.385 158 I CB -0.756 37.234 38.000 -0.017 0.000 1.064 158 I HN 0.192 nan 8.210 nan 0.000 0.414 159 I N 0.910 121.480 120.570 0.001 0.000 2.394 159 I HA -0.199 3.966 4.170 -0.007 0.000 0.251 159 I C 2.528 178.653 176.117 0.013 0.000 1.136 159 I CA 1.036 62.342 61.300 0.010 0.000 1.425 159 I CB -0.366 37.644 38.000 0.016 0.000 1.079 159 I HN 0.087 nan 8.210 nan 0.000 0.425 160 A N 0.429 123.254 122.820 0.008 0.000 2.172 160 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 160 A C 1.873 179.457 177.584 0.000 0.000 1.154 160 A CA 1.299 53.338 52.037 0.005 0.000 0.701 160 A CB -0.446 18.554 19.000 0.001 0.000 0.789 160 A HN 0.425 nan 8.150 nan 0.000 0.465 161 N N -0.311 118.390 118.700 0.002 0.000 2.325 161 N HA 0.190 4.925 4.740 -0.007 0.000 0.182 161 N C 0.703 176.215 175.510 0.004 0.000 1.088 161 N CA 0.688 53.738 53.050 0.001 0.000 0.879 161 N CB 0.090 38.578 38.487 0.002 0.000 0.983 161 N HN 0.442 nan 8.380 nan 0.000 0.471 162 A N 2.113 124.939 122.820 0.009 0.000 2.346 162 A HA 0.403 4.719 4.320 -0.007 0.000 0.252 162 A C -2.186 175.409 177.584 0.018 0.000 1.089 162 A CA -0.834 51.212 52.037 0.015 0.000 0.797 162 A CB -0.366 18.647 19.000 0.021 0.000 1.047 162 A HN -0.063 nan 8.150 nan 0.000 0.494 163 P HA 0.138 nan 4.420 nan 0.000 0.265 163 P C -2.018 175.308 177.300 0.045 0.000 1.193 163 P CA -0.839 62.277 63.100 0.026 0.000 0.765 163 P CB 0.091 31.811 31.700 0.033 0.000 0.823 164 P HA -0.164 nan 4.420 nan 0.000 0.216 164 P C 1.520 178.952 177.300 0.220 0.000 1.150 164 P CA 1.316 64.453 63.100 0.062 0.000 0.843 164 P CB -0.021 31.611 31.700 -0.113 0.000 0.787 165 R N 0.064 120.661 120.500 0.161 0.000 2.127 165 R HA -0.104 4.231 4.340 -0.007 0.000 0.238 165 R C 1.982 178.353 176.300 0.118 0.000 1.134 165 R CA 1.204 57.395 56.100 0.152 0.000 0.975 165 R CB -0.758 29.599 30.300 0.095 0.000 0.865 165 R HN 0.200 nan 8.270 nan 0.000 0.447 166 L N 0.503 121.785 121.223 0.099 0.000 2.217 166 L HA -0.122 4.214 4.340 -0.007 0.000 0.211 166 L C 2.310 179.236 176.870 0.093 0.000 1.107 166 L CA 0.302 55.192 54.840 0.083 0.000 0.783 166 L CB -0.270 41.829 42.059 0.066 0.000 0.919 166 L HN 0.268 nan 8.230 nan 0.000 0.442 167 L N 0.208 121.504 121.223 0.122 0.000 2.072 167 L HA -0.037 4.299 4.340 -0.007 0.000 0.205 167 L C 2.680 179.617 176.870 0.111 0.000 1.079 167 L CA 1.750 56.666 54.840 0.126 0.000 0.752 167 L CB -0.514 41.645 42.059 0.167 0.000 0.906 167 L HN 0.106 nan 8.230 nan 0.000 0.436 168 A N -1.284 121.609 122.820 0.122 0.000 1.940 168 A HA -0.221 4.095 4.320 -0.007 0.000 0.219 168 A C 2.395 179.985 177.584 0.010 0.000 1.176 168 A CA 2.121 54.152 52.037 -0.011 0.000 0.631 168 A CB -0.983 17.962 19.000 -0.091 0.000 0.814 168 A HN 0.525 nan 8.150 nan 0.000 0.446 169 S N -0.535 115.190 115.700 0.042 0.000 2.356 169 S HA -0.074 4.392 4.470 -0.007 0.000 0.223 169 S C 2.083 176.715 174.600 0.053 0.000 1.032 169 S CA 1.190 59.414 58.200 0.039 0.000 1.005 169 S CB -0.689 62.547 63.200 0.059 0.000 0.867 169 S HN 0.787 nan 8.310 nan 0.000 0.449 170 G N 1.416 110.257 108.800 0.068 0.000 2.422 170 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.218 170 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.218 170 G C 1.335 176.277 174.900 0.069 0.000 1.146 170 G CA 0.564 45.711 45.100 0.077 0.000 0.769 170 G HN 0.481 nan 8.290 nan 0.000 0.547 171 I N 1.259 121.860 120.570 0.052 0.000 2.226 171 I HA -0.166 4.000 4.170 -0.007 0.000 0.245 171 I C 3.290 179.443 176.117 0.061 0.000 1.100 171 I CA 0.871 62.194 61.300 0.039 0.000 1.374 171 I CB -0.208 37.788 38.000 -0.007 0.000 1.057 171 I HN 0.250 nan 8.210 nan 0.000 0.413 172 A N 0.476 123.335 122.820 0.066 0.000 1.865 172 A HA -0.310 4.005 4.320 -0.007 0.000 0.217 172 A C 2.047 179.669 177.584 0.063 0.000 1.191 172 A CA 2.376 54.469 52.037 0.094 0.000 0.623 172 A CB -0.755 18.244 19.000 -0.002 0.000 0.826 172 A HN 0.399 nan 8.150 nan 0.000 0.444 173 D N -0.319 120.103 120.400 0.036 0.000 2.144 173 D HA -0.034 4.602 4.640 -0.007 0.000 0.199 173 D C 1.990 178.357 176.300 0.112 0.000 0.984 173 D CA 1.520 55.548 54.000 0.047 0.000 0.834 173 D CB -0.216 40.651 40.800 0.111 0.000 0.955 173 D HN 0.345 nan 8.370 nan 0.000 0.465 174 A N -0.203 122.684 122.820 0.112 0.000 2.014 174 A HA 0.019 4.334 4.320 -0.007 0.000 0.218 174 A C 2.301 179.979 177.584 0.157 0.000 1.163 174 A CA 0.410 52.525 52.037 0.131 0.000 0.652 174 A CB -0.528 18.536 19.000 0.107 0.000 0.808 174 A HN 0.338 nan 8.150 nan 0.000 0.449 175 L N -0.950 120.366 121.223 0.154 0.000 2.465 175 L HA -0.076 4.259 4.340 -0.007 0.000 0.224 175 L C 2.706 179.715 176.870 0.231 0.000 1.145 175 L CA 0.600 55.565 54.840 0.207 0.000 0.834 175 L CB -0.186 41.997 42.059 0.207 0.000 0.944 175 L HN 0.453 nan 8.230 nan 0.000 0.451 176 A N -0.829 122.100 122.820 0.180 0.000 2.072 176 A HA -0.081 4.234 4.320 -0.007 0.000 0.216 176 A C 2.239 179.940 177.584 0.194 0.000 1.156 176 A CA 1.352 53.479 52.037 0.151 0.000 0.701 176 A CB -0.443 18.634 19.000 0.129 0.000 0.816 176 A HN 0.312 nan 8.150 nan 0.000 0.458 177 T N -0.970 113.723 114.554 0.232 0.000 2.607 177 T HA -0.241 4.105 4.350 -0.007 0.000 0.267 177 T C 1.639 176.531 174.700 0.321 0.000 1.049 177 T CA 1.451 63.708 62.100 0.262 0.000 1.162 177 T CB -0.428 68.594 68.868 0.257 0.000 0.863 177 T HN 0.749 nan 8.240 nan 0.000 0.424 178 W N 1.413 122.788 121.300 0.126 0.000 2.381 178 W HA -0.142 4.512 4.660 -0.010 0.000 0.301 178 W C 2.004 178.585 176.519 0.104 0.000 1.205 178 W CA 0.386 57.800 57.345 0.114 0.000 1.285 178 W CB -0.230 29.308 29.460 0.131 0.000 1.133 178 W HN 0.025 nan 8.180 nan 0.000 0.521 179 V N 1.436 121.387 119.914 0.062 0.000 2.287 179 V HA -0.324 3.792 4.120 -0.007 0.000 0.248 179 V C 2.127 178.154 176.094 -0.112 0.000 1.053 179 V CA 2.395 64.621 62.300 -0.125 0.000 1.027 179 V CB -0.850 30.918 31.823 -0.092 0.000 0.646 179 V HN 0.192 nan 8.190 nan 0.000 0.447 180 E N -0.094 120.109 120.200 0.004 0.000 2.046 180 E HA -0.106 4.239 4.350 -0.007 0.000 0.190 180 E C 2.349 178.941 176.600 -0.013 0.000 0.982 180 E CA 1.120 57.539 56.400 0.031 0.000 0.800 180 E CB -0.325 29.435 29.700 0.101 0.000 0.756 180 E HN 0.578 nan 8.360 nan 0.000 0.449 181 A N 1.849 124.682 122.820 0.020 0.000 1.902 181 A HA -0.232 4.083 4.320 -0.007 0.000 0.217 181 A C 2.128 179.628 177.584 -0.139 0.000 1.181 181 A CA 1.665 53.717 52.037 0.026 0.000 0.623 181 A CB -0.539 18.578 19.000 0.194 0.000 0.818 181 A HN 0.093 nan 8.150 nan 0.000 0.443 182 R N 0.372 120.600 120.500 -0.454 0.000 2.091 182 R HA -0.173 4.162 4.340 -0.007 0.000 0.238 182 R C 2.438 178.524 176.300 -0.357 0.000 1.136 182 R CA 2.228 57.902 56.100 -0.710 0.000 0.959 182 R CB -0.347 29.177 30.300 -1.293 0.000 0.856 182 R HN 0.660 nan 8.270 nan 0.000 0.437 183 S N -0.600 114.937 115.700 -0.272 0.000 2.402 183 S HA -0.070 4.396 4.470 -0.007 0.000 0.229 183 S C 1.986 176.466 174.600 -0.201 0.000 1.021 183 S CA 1.242 59.302 58.200 -0.233 0.000 0.974 183 S CB -0.235 62.852 63.200 -0.189 0.000 0.800 183 S HN 0.176 nan 8.310 nan 0.000 0.484 184 V N 1.829 121.666 119.914 -0.129 0.000 2.453 184 V HA -0.017 4.098 4.120 -0.007 0.000 0.247 184 V C 2.425 178.476 176.094 -0.072 0.000 1.048 184 V CA 1.484 63.734 62.300 -0.083 0.000 1.049 184 V CB -0.677 31.128 31.823 -0.031 0.000 0.672 184 V HN 0.477 nan 8.190 nan 0.000 0.457 185 I N -0.206 120.323 120.570 -0.068 0.000 2.179 185 I HA -0.259 3.907 4.170 -0.007 0.000 0.242 185 I C 2.531 178.613 176.117 -0.059 0.000 1.088 185 I CA 1.682 62.959 61.300 -0.038 0.000 1.357 185 I CB -0.384 37.611 38.000 -0.008 0.000 1.051 185 I HN 0.249 nan 8.210 nan 0.000 0.409 186 K N 0.426 120.765 120.400 -0.101 0.000 2.097 186 K HA -0.131 4.184 4.320 -0.007 0.000 0.206 186 K C 2.048 178.587 176.600 -0.102 0.000 1.049 186 K CA 1.792 58.019 56.287 -0.101 0.000 0.933 186 K CB -0.202 32.217 32.500 -0.135 0.000 0.717 186 K HN 0.372 nan 8.250 nan 0.000 0.442 187 S N -0.553 115.072 115.700 -0.125 0.000 2.575 187 S HA 0.107 4.573 4.470 -0.007 0.000 0.215 187 S C 1.271 175.827 174.600 -0.073 0.000 0.966 187 S CA 0.331 58.461 58.200 -0.117 0.000 0.911 187 S CB 0.316 63.416 63.200 -0.167 0.000 0.780 187 S HN 0.416 nan 8.310 nan 0.000 0.514 188 G N 0.540 109.307 108.800 -0.056 0.000 2.179 188 G HA2 -0.140 3.815 3.960 -0.007 0.000 0.257 188 G HA3 -0.140 3.815 3.960 -0.007 0.000 0.257 188 G C 0.502 175.387 174.900 -0.025 0.000 1.010 188 G CA 0.076 45.156 45.100 -0.033 0.000 0.736 188 G HN 1.060 nan 8.290 nan 0.000 0.513 189 G N -0.933 107.849 108.800 -0.030 0.000 2.588 189 G HA2 0.561 4.517 3.960 -0.007 0.000 0.278 189 G HA3 0.561 4.517 3.960 -0.007 0.000 0.278 189 G C 0.182 175.080 174.900 -0.003 0.000 1.307 189 G CA -0.446 44.646 45.100 -0.013 0.000 1.016 189 G HN 0.308 nan 8.290 nan 0.000 0.503 190 K N -0.496 119.909 120.400 0.008 0.000 2.139 190 K HA 0.481 4.797 4.320 -0.007 0.000 0.243 190 K C 0.528 177.135 176.600 0.012 0.000 0.983 190 K CA -0.450 55.842 56.287 0.008 0.000 0.890 190 K CB 1.439 33.944 32.500 0.010 0.000 1.090 190 K HN 0.700 nan 8.250 nan 0.000 0.445 191 T N -2.549 112.008 114.554 0.005 0.000 2.910 191 T HA 0.260 4.605 4.350 -0.007 0.000 0.279 191 T C 1.430 176.132 174.700 0.004 0.000 0.989 191 T CA -0.750 61.349 62.100 -0.002 0.000 0.968 191 T CB 0.535 69.394 68.868 -0.016 0.000 1.135 191 T HN 0.235 nan 8.240 nan 0.000 0.562 192 M N 0.402 120.000 119.600 -0.002 0.000 2.229 192 M HA 0.113 4.588 4.480 -0.007 0.000 0.264 192 M C 2.594 178.968 176.300 0.123 0.000 1.063 192 M CA 1.446 56.801 55.300 0.091 0.000 1.114 192 M CB -2.049 30.569 32.600 0.029 0.000 1.387 192 M HN 0.906 nan 8.290 nan 0.000 0.420 193 A N -0.525 122.298 122.820 0.006 0.000 2.172 193 A HA 0.262 4.577 4.320 -0.007 0.000 0.216 193 A C 1.972 179.500 177.584 -0.094 0.000 1.154 193 A CA 1.676 53.686 52.037 -0.045 0.000 0.701 193 A CB -0.661 18.291 19.000 -0.081 0.000 0.789 193 A HN 0.628 nan 8.150 nan 0.000 0.465 194 G N -3.177 105.581 108.800 -0.070 0.000 2.352 194 G HA2 0.082 4.037 3.960 -0.007 0.000 0.204 194 G HA3 0.082 4.037 3.960 -0.007 0.000 0.204 194 G C 0.738 175.614 174.900 -0.041 0.000 1.004 194 G CA 0.213 45.266 45.100 -0.078 0.000 0.648 194 G HN 1.451 nan 8.290 nan 0.000 0.491 195 G N -0.194 108.592 108.800 -0.023 0.000 3.217 195 G HA2 0.793 4.749 3.960 -0.007 0.000 0.213 195 G HA3 0.793 4.749 3.960 -0.007 0.000 0.213 195 G C 0.233 175.133 174.900 0.001 0.000 1.294 195 G CA -0.299 44.795 45.100 -0.010 0.000 0.987 195 G HN 1.182 nan 8.290 nan 0.000 0.584 196 I N -1.237 119.337 120.570 0.006 0.000 2.886 196 I HA 0.500 4.665 4.170 -0.007 0.000 0.299 196 I C -2.530 173.601 176.117 0.025 0.000 1.044 196 I CA -2.044 59.262 61.300 0.011 0.000 1.310 196 I CB 1.180 39.185 38.000 0.008 0.000 1.441 196 I HN 0.066 nan 8.210 nan 0.000 0.578 197 P HA 0.127 nan 4.420 nan 0.000 0.271 197 P C -0.516 176.820 177.300 0.060 0.000 1.216 197 P CA -0.153 62.981 63.100 0.056 0.000 0.776 197 P CB 0.569 32.308 31.700 0.065 0.000 0.881 198 T N -0.490 114.112 114.554 0.080 0.000 2.816 198 T HA 0.311 4.657 4.350 -0.007 0.000 0.282 198 T C 1.425 176.147 174.700 0.037 0.000 0.993 198 T CA -0.571 61.557 62.100 0.048 0.000 0.994 198 T CB 0.282 69.172 68.868 0.037 0.000 1.025 198 T HN 0.171 nan 8.240 nan 0.000 0.529 199 I N 0.703 121.274 120.570 0.002 0.000 2.394 199 I HA -0.086 4.080 4.170 -0.007 0.000 0.251 199 I C 2.927 179.031 176.117 -0.021 0.000 1.136 199 I CA 1.220 62.520 61.300 -0.000 0.000 1.425 199 I CB -0.724 37.264 38.000 -0.020 0.000 1.079 199 I HN 0.872 nan 8.210 nan 0.000 0.425 200 A N 0.924 123.698 122.820 -0.077 0.000 1.883 200 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 200 A C 2.550 180.128 177.584 -0.011 0.000 1.186 200 A CA 2.036 53.994 52.037 -0.132 0.000 0.624 200 A CB -0.873 17.892 19.000 -0.393 0.000 0.822 200 A HN 0.424 nan 8.150 nan 0.000 0.444 201 A N -0.507 122.366 122.820 0.089 0.000 1.933 201 A HA -0.165 4.151 4.320 -0.007 0.000 0.218 201 A C 2.033 179.697 177.584 0.133 0.000 1.175 201 A CA 1.794 53.933 52.037 0.170 0.000 0.628 201 A CB -0.516 18.605 19.000 0.202 0.000 0.814 201 A HN 0.715 nan 8.150 nan 0.000 0.444 202 E N 0.015 120.288 120.200 0.123 0.000 2.077 202 E HA -0.115 4.230 4.350 -0.007 0.000 0.193 202 E C 2.084 178.700 176.600 0.028 0.000 0.989 202 E CA 1.043 57.544 56.400 0.168 0.000 0.800 202 E CB -0.266 29.536 29.700 0.170 0.000 0.746 202 E HN 0.520 nan 8.360 nan 0.000 0.452 203 A N 0.968 123.778 122.820 -0.018 0.000 1.902 203 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 203 A C 2.156 179.684 177.584 -0.094 0.000 1.181 203 A CA 1.216 53.204 52.037 -0.083 0.000 0.623 203 A CB -0.532 18.430 19.000 -0.063 0.000 0.818 203 A HN 0.339 nan 8.150 nan 0.000 0.443 204 I N -0.407 120.145 120.570 -0.030 0.000 2.202 204 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 204 I C 2.961 179.071 176.117 -0.011 0.000 1.091 204 I CA 1.056 62.351 61.300 -0.009 0.000 1.368 204 I CB -0.265 37.765 38.000 0.050 0.000 1.058 204 I HN 0.348 nan 8.210 nan 0.000 0.410 205 A N 0.106 122.949 122.820 0.038 0.000 1.930 205 A HA -0.257 4.059 4.320 -0.007 0.000 0.217 205 A C 2.279 179.803 177.584 -0.100 0.000 1.175 205 A CA 1.905 54.013 52.037 0.119 0.000 0.627 205 A CB -0.590 18.620 19.000 0.351 0.000 0.815 205 A HN 0.503 nan 8.150 nan 0.000 0.443 206 E N -0.377 119.507 120.200 -0.527 0.000 2.106 206 E HA -0.222 4.124 4.350 -0.007 0.000 0.192 206 E C 1.954 178.245 176.600 -0.516 0.000 0.984 206 E CA 1.428 57.150 56.400 -1.129 0.000 0.806 206 E CB -0.062 28.841 29.700 -1.328 0.000 0.750 206 E HN 0.405 nan 8.360 nan 0.000 0.458 207 K N 0.518 120.749 120.400 -0.282 0.000 2.148 207 K HA -0.119 4.196 4.320 -0.007 0.000 0.204 207 K C 2.023 178.585 176.600 -0.063 0.000 1.050 207 K CA 1.226 57.427 56.287 -0.143 0.000 0.942 207 K CB -0.901 31.547 32.500 -0.087 0.000 0.724 207 K HN 0.271 nan 8.250 nan 0.000 0.446 208 C N 0.889 120.166 119.300 -0.039 0.000 2.413 208 C HA -0.119 4.336 4.460 -0.007 0.000 0.277 208 C C 2.534 177.567 174.990 0.072 0.000 1.228 208 C CA 1.662 60.703 59.018 0.038 0.000 1.731 208 C CB -0.863 26.924 27.740 0.080 0.000 2.042 208 C HN 0.724 nan 8.230 nan 0.000 0.468 209 E N -0.378 119.868 120.200 0.076 0.000 2.051 209 E HA -0.265 4.080 4.350 -0.007 0.000 0.192 209 E C 2.255 178.964 176.600 0.181 0.000 0.991 209 E CA 1.535 58.046 56.400 0.185 0.000 0.799 209 E CB -0.284 29.566 29.700 0.251 0.000 0.748 209 E HN 0.759 nan 8.360 nan 0.000 0.449 210 Q N -0.341 119.482 119.800 0.040 0.000 2.135 210 Q HA -0.145 4.191 4.340 -0.007 0.000 0.204 210 Q C 2.237 178.271 176.000 0.058 0.000 0.981 210 Q CA 2.011 57.832 55.803 0.029 0.000 0.856 210 Q CB -0.100 28.605 28.738 -0.055 0.000 0.902 210 Q HN 0.290 nan 8.270 nan 0.000 0.425 211 T N 1.433 116.033 114.554 0.077 0.000 2.746 211 T HA -0.096 4.250 4.350 -0.007 0.000 0.267 211 T C 1.875 176.661 174.700 0.143 0.000 1.039 211 T CA 0.892 63.082 62.100 0.150 0.000 1.142 211 T CB -0.178 68.793 68.868 0.171 0.000 0.866 211 T HN 0.173 nan 8.240 nan 0.000 0.444 212 L N -0.487 120.787 121.223 0.085 0.000 2.046 212 L HA -0.017 4.318 4.340 -0.007 0.000 0.208 212 L C 2.296 179.087 176.870 -0.133 0.000 1.077 212 L CA 1.341 56.172 54.840 -0.015 0.000 0.747 212 L CB -0.582 41.433 42.059 -0.074 0.000 0.896 212 L HN 0.188 nan 8.230 nan 0.000 0.432 213 F N 0.307 120.214 119.950 -0.072 0.000 2.234 213 F HA -0.186 4.339 4.527 -0.002 0.000 0.299 213 F C 2.639 178.347 175.800 -0.154 0.000 1.087 213 F CA 1.462 59.387 58.000 -0.126 0.000 1.340 213 F CB -0.182 38.724 39.000 -0.157 0.000 1.031 213 F HN -0.029 nan 8.300 nan 0.000 0.500 214 K N -1.027 119.327 120.400 -0.077 0.000 2.076 214 K HA -0.118 4.197 4.320 -0.007 0.000 0.204 214 K C 1.001 177.351 176.600 -0.416 0.000 1.051 214 K CA 1.393 57.476 56.287 -0.341 0.000 0.949 214 K CB -0.063 32.062 32.500 -0.626 0.000 0.726 214 K HN 0.249 nan 8.250 nan 0.000 0.443 215 Y N -1.070 119.238 120.300 0.013 0.000 2.453 215 Y HA 0.301 4.849 4.550 -0.005 0.000 0.247 215 Y C 1.850 177.752 175.900 0.004 0.000 1.124 215 Y CA -0.098 58.009 58.100 0.012 0.000 1.243 215 Y CB 0.129 38.599 38.460 0.017 0.000 1.213 215 Y HN 0.111 nan 8.280 nan 0.000 0.523 216 G N 1.218 110.070 108.800 0.085 0.000 2.529 216 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.219 216 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.219 216 G C 1.646 176.581 174.900 0.059 0.000 1.177 216 G CA 1.365 46.481 45.100 0.027 0.000 0.773 216 G HN 0.318 nan 8.290 nan 0.000 0.573 217 K N -0.093 120.332 120.400 0.043 0.000 2.057 217 K HA 0.122 4.437 4.320 -0.007 0.000 0.206 217 K C 2.549 179.240 176.600 0.152 0.000 1.050 217 K CA 0.749 57.095 56.287 0.098 0.000 0.935 217 K CB -0.295 32.239 32.500 0.057 0.000 0.715 217 K HN 0.260 nan 8.250 nan 0.000 0.439 218 L N 0.475 121.775 121.223 0.129 0.000 2.083 218 L HA -0.167 4.168 4.340 -0.007 0.000 0.209 218 L C 2.562 179.506 176.870 0.123 0.000 1.083 218 L CA 1.023 55.938 54.840 0.125 0.000 0.752 218 L CB -0.584 41.563 42.059 0.146 0.000 0.899 218 L HN 0.230 nan 8.230 nan 0.000 0.433 219 A N -0.775 122.130 122.820 0.142 0.000 1.930 219 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 219 A C 2.179 179.856 177.584 0.154 0.000 1.175 219 A CA 1.318 53.427 52.037 0.121 0.000 0.627 219 A CB -0.772 18.298 19.000 0.117 0.000 0.815 219 A HN 0.435 nan 8.150 nan 0.000 0.443 220 Y N 0.948 121.266 120.300 0.030 0.000 2.181 220 Y HA -0.155 4.391 4.550 -0.007 0.000 0.288 220 Y C 2.279 178.192 175.900 0.023 0.000 1.146 220 Y CA 1.936 60.050 58.100 0.025 0.000 1.164 220 Y CB -0.091 38.382 38.460 0.022 0.000 0.982 220 Y HN 0.335 nan 8.280 nan 0.000 0.515 221 E N -0.413 119.808 120.200 0.035 0.000 2.106 221 E HA -0.147 4.199 4.350 -0.007 0.000 0.192 221 E C 2.387 178.954 176.600 -0.054 0.000 0.984 221 E CA 1.249 57.615 56.400 -0.056 0.000 0.806 221 E CB -0.459 29.252 29.700 0.018 0.000 0.750 221 E HN 0.413 nan 8.360 nan 0.000 0.458 222 S N 0.741 116.438 115.700 -0.006 0.000 2.359 222 S HA -0.125 4.340 4.470 -0.007 0.000 0.224 222 S C 2.260 176.843 174.600 -0.029 0.000 1.035 222 S CA 1.177 59.373 58.200 -0.007 0.000 1.018 222 S CB -0.267 62.942 63.200 0.015 0.000 0.876 222 S HN 0.061 nan 8.310 nan 0.000 0.448 223 V N 1.921 121.813 119.914 -0.036 0.000 2.407 223 V HA -0.172 3.943 4.120 -0.007 0.000 0.248 223 V C 2.252 178.290 176.094 -0.092 0.000 1.055 223 V CA 1.552 63.824 62.300 -0.047 0.000 1.049 223 V CB -0.539 31.272 31.823 -0.020 0.000 0.662 223 V HN 0.431 nan 8.190 nan 0.000 0.455 224 K N 0.353 120.652 120.400 -0.168 0.000 2.103 224 K HA -0.127 4.189 4.320 -0.007 0.000 0.207 224 K C 1.890 178.434 176.600 -0.093 0.000 1.048 224 K CA 1.590 57.774 56.287 -0.172 0.000 0.930 224 K CB -0.290 32.068 32.500 -0.236 0.000 0.716 224 K HN 0.490 nan 8.250 nan 0.000 0.444 225 A N 0.821 123.599 122.820 -0.069 0.000 2.307 225 A HA 0.049 4.365 4.320 -0.007 0.000 0.218 225 A C -0.106 177.461 177.584 -0.028 0.000 1.228 225 A CA -0.012 52.000 52.037 -0.041 0.000 0.857 225 A CB -0.131 18.851 19.000 -0.030 0.000 0.897 225 A HN 0.262 nan 8.150 nan 0.000 0.495 226 K N -0.973 119.408 120.400 -0.030 0.000 3.077 226 K HA -0.146 4.169 4.320 -0.007 0.000 0.264 226 K C -0.210 176.383 176.600 -0.011 0.000 1.008 226 K CA 0.706 56.982 56.287 -0.018 0.000 0.740 226 K CB -2.473 30.018 32.500 -0.014 0.000 1.273 226 K HN 0.789 nan 8.250 nan 0.000 0.477 227 V N -3.668 116.239 119.914 -0.011 0.000 2.864 227 V HA 0.713 4.829 4.120 -0.007 0.000 0.314 227 V C 0.316 176.408 176.094 -0.003 0.000 1.073 227 V CA -1.176 61.121 62.300 -0.006 0.000 0.956 227 V CB 2.353 34.173 31.823 -0.005 0.000 1.023 227 V HN -0.075 nan 8.190 nan 0.000 0.435 228 V N 3.326 123.238 119.914 -0.003 0.000 2.407 228 V HA 0.710 4.826 4.120 -0.007 0.000 0.278 228 V C 0.588 176.678 176.094 -0.006 0.000 1.037 228 V CA 0.511 62.808 62.300 -0.004 0.000 0.900 228 V CB 1.147 32.968 31.823 -0.004 0.000 0.983 228 V HN 1.282 nan 8.190 nan 0.000 0.459 229 T N 2.581 117.129 114.554 -0.011 0.000 2.887 229 T HA 0.519 4.864 4.350 -0.007 0.000 0.292 229 T C -2.359 172.316 174.700 -0.042 0.000 1.087 229 T CA -2.024 60.066 62.100 -0.017 0.000 1.009 229 T CB 2.236 71.101 68.868 -0.006 0.000 1.203 229 T HN 0.270 nan 8.240 nan 0.000 0.518 230 P HA 0.049 nan 4.420 nan 0.000 0.218 230 P C 1.575 178.744 177.300 -0.218 0.000 1.149 230 P CA 1.297 64.327 63.100 -0.116 0.000 0.817 230 P CB -0.258 31.382 31.700 -0.101 0.000 0.785 231 A N -0.618 122.102 122.820 -0.166 0.000 1.898 231 A HA -0.149 4.166 4.320 -0.007 0.000 0.216 231 A C 2.098 179.614 177.584 -0.113 0.000 1.181 231 A CA 1.285 53.203 52.037 -0.199 0.000 0.620 231 A CB -1.564 17.464 19.000 0.047 0.000 0.819 231 A HN 0.160 nan 8.150 nan 0.000 0.442 232 L N -0.170 121.025 121.223 -0.047 0.000 2.056 232 L HA -0.101 4.235 4.340 -0.007 0.000 0.207 232 L C 2.162 179.016 176.870 -0.028 0.000 1.078 232 L CA 2.066 56.899 54.840 -0.011 0.000 0.749 232 L CB -0.549 41.512 42.059 0.004 0.000 0.901 232 L HN 0.351 nan 8.230 nan 0.000 0.433 233 E N 0.077 120.243 120.200 -0.055 0.000 2.077 233 E HA -0.210 4.135 4.350 -0.007 0.000 0.193 233 E C 2.175 178.743 176.600 -0.053 0.000 0.989 233 E CA 1.358 57.733 56.400 -0.042 0.000 0.800 233 E CB -0.423 29.247 29.700 -0.050 0.000 0.746 233 E HN 0.640 nan 8.360 nan 0.000 0.452 234 A N 0.973 123.706 122.820 -0.144 0.000 1.902 234 A HA -0.119 4.196 4.320 -0.007 0.000 0.217 234 A C 2.599 180.167 177.584 -0.027 0.000 1.181 234 A CA 1.342 53.291 52.037 -0.146 0.000 0.623 234 A CB -0.619 18.125 19.000 -0.427 0.000 0.818 234 A HN 0.133 nan 8.150 nan 0.000 0.443 235 V N -0.473 119.439 119.914 -0.004 0.000 2.515 235 V HA -0.179 3.936 4.120 -0.007 0.000 0.250 235 V C 2.537 178.666 176.094 0.057 0.000 1.058 235 V CA 1.735 64.069 62.300 0.057 0.000 1.064 235 V CB -0.409 31.459 31.823 0.075 0.000 0.675 235 V HN 0.365 nan 8.190 nan 0.000 0.461 236 V N -0.092 119.852 119.914 0.051 0.000 2.427 236 V HA -0.259 3.856 4.120 -0.007 0.000 0.248 236 V C 2.429 178.581 176.094 0.098 0.000 1.051 236 V CA 2.254 64.597 62.300 0.072 0.000 1.048 236 V CB -0.428 31.433 31.823 0.063 0.000 0.666 236 V HN 0.662 nan 8.190 nan 0.000 0.456 237 E N 0.212 120.462 120.200 0.085 0.000 2.072 237 E HA -0.205 4.140 4.350 -0.007 0.000 0.191 237 E C 2.269 178.883 176.600 0.024 0.000 0.985 237 E CA 1.279 57.724 56.400 0.076 0.000 0.801 237 E CB -0.181 29.548 29.700 0.048 0.000 0.750 237 E HN 0.555 nan 8.360 nan 0.000 0.452 238 A N 1.379 124.222 122.820 0.039 0.000 1.908 238 A HA -0.218 4.097 4.320 -0.007 0.000 0.218 238 A C 1.898 179.517 177.584 0.059 0.000 1.181 238 A CA 1.765 53.829 52.037 0.046 0.000 0.627 238 A CB -0.664 18.376 19.000 0.067 0.000 0.818 238 A HN 0.265 nan 8.150 nan 0.000 0.445 239 N N -0.684 118.058 118.700 0.070 0.000 2.381 239 N HA -0.058 4.677 4.740 -0.007 0.000 0.182 239 N C 1.433 176.995 175.510 0.087 0.000 1.025 239 N CA 1.824 54.923 53.050 0.082 0.000 0.888 239 N CB -0.264 38.272 38.487 0.082 0.000 0.965 239 N HN 0.600 nan 8.380 nan 0.000 0.438 240 T N -0.337 114.265 114.554 0.080 0.000 3.156 240 T HA 0.131 4.476 4.350 -0.007 0.000 0.236 240 T C 1.701 176.401 174.700 0.001 0.000 0.978 240 T CA -0.117 62.039 62.100 0.094 0.000 1.240 240 T CB -0.300 68.692 68.868 0.206 0.000 0.951 240 T HN -0.012 nan 8.240 nan 0.000 0.420 241 L N 1.281 122.394 121.223 -0.185 0.000 2.068 241 L HA 0.309 4.645 4.340 -0.007 0.000 0.204 241 L C 2.123 178.892 176.870 -0.168 0.000 1.076 241 L CA 1.482 56.087 54.840 -0.391 0.000 0.753 241 L CB -0.789 40.729 42.059 -0.901 0.000 0.910 241 L HN 0.207 nan 8.230 nan 0.000 0.439 242 L N -1.243 119.925 121.223 -0.093 0.000 2.027 242 L HA -0.160 4.175 4.340 -0.007 0.000 0.206 242 L C 2.682 179.578 176.870 0.044 0.000 1.074 242 L CA 1.535 56.366 54.840 -0.016 0.000 0.745 242 L CB -1.075 40.988 42.059 0.007 0.000 0.898 242 L HN 0.331 nan 8.230 nan 0.000 0.433 243 S N 0.101 115.848 115.700 0.078 0.000 2.383 243 S HA -0.105 4.361 4.470 -0.007 0.000 0.227 243 S C 1.987 176.729 174.600 0.236 0.000 1.026 243 S CA 1.262 59.556 58.200 0.155 0.000 0.981 243 S CB -0.408 62.881 63.200 0.147 0.000 0.818 243 S HN 0.512 nan 8.310 nan 0.000 0.472 244 G N 1.551 110.448 108.800 0.162 0.000 2.433 244 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.216 244 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.216 244 G C 1.395 176.232 174.900 -0.105 0.000 1.186 244 G CA 0.883 46.083 45.100 0.166 0.000 0.779 244 G HN 0.513 nan 8.290 nan 0.000 0.543 245 L N 0.790 121.943 121.223 -0.117 0.000 2.093 245 L HA 0.069 4.405 4.340 -0.007 0.000 0.208 245 L C 3.167 179.951 176.870 -0.143 0.000 1.085 245 L CA 0.829 55.552 54.840 -0.195 0.000 0.755 245 L CB -0.619 41.393 42.059 -0.077 0.000 0.904 245 L HN 0.329 nan 8.230 nan 0.000 0.435 246 G N 0.729 109.524 108.800 -0.008 0.000 2.418 246 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.217 246 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.217 246 G C 1.428 176.366 174.900 0.065 0.000 1.158 246 G CA 0.990 46.135 45.100 0.074 0.000 0.771 246 G HN 0.474 nan 8.290 nan 0.000 0.545 247 F N 0.871 120.814 119.950 -0.012 0.000 2.270 247 F HA 0.296 4.818 4.527 -0.008 0.000 0.295 247 F C 2.121 177.861 175.800 -0.099 0.000 1.087 247 F CA 1.236 59.199 58.000 -0.062 0.000 1.365 247 F CB -0.333 38.594 39.000 -0.122 0.000 1.056 247 F HN 0.264 nan 8.300 nan 0.000 0.506 248 E N 0.574 119.940 120.200 -1.391 0.000 2.028 248 E HA -0.114 4.232 4.350 -0.007 0.000 0.190 248 E C 1.708 178.039 176.600 -0.448 0.000 0.984 248 E CA 1.458 57.200 56.400 -1.096 0.000 0.800 248 E CB -0.183 28.864 29.700 -1.089 0.000 0.758 248 E HN 0.403 nan 8.360 nan 0.000 0.448 249 S N -0.990 114.499 115.700 -0.351 0.000 2.556 249 S HA 0.155 4.620 4.470 -0.007 0.000 0.216 249 S C 1.117 175.698 174.600 -0.031 0.000 0.970 249 S CA 0.274 58.371 58.200 -0.171 0.000 0.912 249 S CB 1.170 64.245 63.200 -0.209 0.000 0.790 249 S HN 0.410 nan 8.310 nan 0.000 0.504 250 G N 0.740 109.523 108.800 -0.029 0.000 2.724 250 G HA2 0.527 4.482 3.960 -0.007 0.000 0.205 250 G HA3 0.527 4.482 3.960 -0.007 0.000 0.205 250 G C 0.511 175.438 174.900 0.045 0.000 1.112 250 G CA 0.203 45.337 45.100 0.057 0.000 0.793 250 G HN 0.758 nan 8.290 nan 0.000 0.526 251 G N -0.740 108.073 108.800 0.022 0.000 2.627 251 G HA2 0.102 4.058 3.960 -0.007 0.000 0.680 251 G HA3 0.102 4.058 3.960 -0.007 0.000 0.680 251 G C -0.960 173.977 174.900 0.062 0.000 1.341 251 G CA -0.811 44.307 45.100 0.029 0.000 0.835 251 G HN 0.393 nan 8.290 nan 0.000 0.643 252 L N 0.855 122.106 121.223 0.047 0.000 2.332 252 L HA 0.906 5.241 4.340 -0.007 0.000 0.269 252 L C 1.033 177.942 176.870 0.066 0.000 1.016 252 L CA -0.095 54.774 54.840 0.049 0.000 0.809 252 L CB 1.630 43.678 42.059 -0.017 0.000 1.280 252 L HN 1.262 nan 8.230 nan 0.000 0.447 253 A N 0.641 123.518 122.820 0.094 0.000 3.069 253 A HA 0.698 5.013 4.320 -0.007 0.000 0.173 253 A C 0.869 178.510 177.584 0.096 0.000 0.939 253 A CA 0.615 52.727 52.037 0.125 0.000 1.472 253 A CB -0.464 18.645 19.000 0.182 0.000 2.157 253 A HN 0.626 nan 8.150 nan 0.000 0.821 254 A N -0.751 122.126 122.820 0.096 0.000 1.935 254 A HA 0.409 4.724 4.320 -0.007 0.000 0.214 254 A C 2.335 179.855 177.584 -0.106 0.000 1.178 254 A CA 2.109 54.094 52.037 -0.087 0.000 0.640 254 A CB -1.199 17.602 19.000 -0.330 0.000 0.825 254 A HN 1.696 nan 8.150 nan 0.000 0.447 255 A N -0.324 122.460 122.820 -0.061 0.000 1.892 255 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 255 A C 1.971 179.467 177.584 -0.147 0.000 1.188 255 A CA 2.158 54.127 52.037 -0.113 0.000 0.631 255 A CB -0.949 18.003 19.000 -0.079 0.000 0.822 255 A HN 0.644 nan 8.150 nan 0.000 0.447 256 H N -0.920 118.106 119.070 -0.074 0.000 2.495 256 H HA 0.253 4.805 4.556 -0.008 0.000 0.287 256 H C 2.291 177.580 175.328 -0.066 0.000 1.033 256 H CA 0.999 57.011 56.048 -0.060 0.000 1.307 256 H CB -0.061 29.664 29.762 -0.061 0.000 1.401 256 H HN 0.526 nan 8.280 nan 0.000 0.555 257 A N 0.665 123.472 122.820 -0.022 0.000 1.930 257 A HA -0.094 4.221 4.320 -0.007 0.000 0.217 257 A C 2.062 179.521 177.584 -0.209 0.000 1.175 257 A CA 1.006 52.969 52.037 -0.122 0.000 0.627 257 A CB -0.270 18.653 19.000 -0.129 0.000 0.815 257 A HN 0.257 nan 8.150 nan 0.000 0.443 258 I N -0.231 120.190 120.570 -0.248 0.000 2.315 258 I HA -0.203 3.962 4.170 -0.007 0.000 0.248 258 I C 2.404 178.176 176.117 -0.574 0.000 1.117 258 I CA 1.713 62.752 61.300 -0.435 0.000 1.404 258 I CB -1.422 36.341 38.000 -0.395 0.000 1.071 258 I HN 0.601 nan 8.210 nan 0.000 0.419 259 H N 2.214 121.072 119.070 -0.352 0.000 2.290 259 H HA -0.195 4.357 4.556 -0.007 0.000 0.298 259 H C 1.752 177.033 175.328 -0.078 0.000 1.087 259 H CA 2.159 58.132 56.048 -0.125 0.000 1.291 259 H CB -0.028 29.647 29.762 -0.144 0.000 1.369 259 H HN 0.271 nan 8.280 nan 0.000 0.492 260 N N 0.481 119.115 118.700 -0.110 0.000 2.104 260 N HA -0.105 4.630 4.740 -0.007 0.000 0.190 260 N C 2.267 177.687 175.510 -0.149 0.000 1.024 260 N CA 1.214 54.134 53.050 -0.215 0.000 0.853 260 N CB -1.112 37.033 38.487 -0.571 0.000 1.008 260 N HN 0.532 nan 8.380 nan 0.000 0.424 261 G N -0.259 108.398 108.800 -0.237 0.000 2.479 261 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.220 261 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.220 261 G C 0.994 175.820 174.900 -0.123 0.000 1.115 261 G CA 0.247 45.226 45.100 -0.202 0.000 0.757 261 G HN 0.205 nan 8.290 nan 0.000 0.560 262 F N 1.684 121.594 119.950 -0.066 0.000 2.365 262 F HA -0.006 4.516 4.527 -0.008 0.000 0.300 262 F C 2.983 178.852 175.800 0.116 0.000 1.090 262 F CA 1.210 59.182 58.000 -0.046 0.000 1.408 262 F CB -0.848 38.071 39.000 -0.135 0.000 1.060 262 F HN 0.190 nan 8.300 nan 0.000 0.534 263 T N -2.567 112.157 114.554 0.282 0.000 3.098 263 T HA 0.007 4.352 4.350 -0.007 0.000 0.266 263 T C 1.930 176.728 174.700 0.163 0.000 1.145 263 T CA 0.764 63.000 62.100 0.227 0.000 1.092 263 T CB -0.479 68.520 68.868 0.219 0.000 0.908 263 T HN 0.185 nan 8.240 nan 0.000 0.526 264 A N 0.623 123.533 122.820 0.151 0.000 2.206 264 A HA 0.483 4.799 4.320 -0.007 0.000 0.211 264 A C 0.942 178.591 177.584 0.108 0.000 1.158 264 A CA 0.107 52.204 52.037 0.101 0.000 0.761 264 A CB -0.274 18.765 19.000 0.066 0.000 0.801 264 A HN 0.599 nan 8.150 nan 0.000 0.473 265 L N -0.412 120.915 121.223 0.173 0.000 2.322 265 L HA 0.482 4.818 4.340 -0.007 0.000 0.269 265 L C -0.245 176.746 176.870 0.201 0.000 1.012 265 L CA -0.716 54.206 54.840 0.137 0.000 0.815 265 L CB 1.661 43.769 42.059 0.082 0.000 1.295 265 L HN 0.206 nan 8.230 nan 0.000 0.438 266 E N 0.006 120.269 120.200 0.105 0.000 2.235 266 E HA 0.768 5.114 4.350 -0.007 0.000 0.265 266 E C -0.303 176.326 176.600 0.048 0.000 0.940 266 E CA -0.562 55.902 56.400 0.107 0.000 0.819 266 E CB 2.329 32.054 29.700 0.041 0.000 1.206 266 E HN 0.782 nan 8.360 nan 0.000 0.409 267 G N 0.853 109.673 108.800 0.034 0.000 2.359 267 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.303 267 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.303 267 G C -0.030 174.783 174.900 -0.146 0.000 1.293 267 G CA -0.747 44.318 45.100 -0.058 0.000 0.964 267 G HN 0.417 nan 8.290 nan 0.000 0.531 268 E N -0.462 119.657 120.200 -0.136 0.000 2.338 268 E HA -0.065 4.281 4.350 -0.007 0.000 0.197 268 E C 2.331 178.789 176.600 -0.237 0.000 1.007 268 E CA 0.844 57.168 56.400 -0.126 0.000 0.849 268 E CB 0.065 29.773 29.700 0.015 0.000 0.774 268 E HN 0.528 nan 8.360 nan 0.000 0.506 269 I N 1.108 121.469 120.570 -0.350 0.000 2.423 269 I HA -0.267 3.898 4.170 -0.007 0.000 0.254 269 I C 1.542 177.349 176.117 -0.516 0.000 1.151 269 I CA 1.287 62.296 61.300 -0.485 0.000 1.421 269 I CB -0.010 37.584 38.000 -0.677 0.000 1.079 269 I HN 0.083 nan 8.210 nan 0.000 0.431 270 H N -0.198 118.693 119.070 -0.298 0.000 2.553 270 H HA 0.012 4.563 4.556 -0.007 0.000 0.269 270 H C 1.226 176.388 175.328 -0.277 0.000 1.011 270 H CA 0.586 56.469 56.048 -0.276 0.000 1.150 270 H CB -0.171 29.440 29.762 -0.251 0.000 1.339 270 H HN 0.545 nan 8.280 nan 0.000 0.604 271 H N -0.311 118.758 119.070 -0.001 0.000 2.563 271 H HA 0.147 4.699 4.556 -0.008 0.000 0.264 271 H C 1.047 176.367 175.328 -0.013 0.000 0.957 271 H CA -0.048 55.999 56.048 -0.001 0.000 1.173 271 H CB 0.778 30.529 29.762 -0.019 0.000 1.420 271 H HN 0.196 nan 8.280 nan 0.000 0.551 272 L N 1.650 122.889 121.223 0.027 0.000 2.464 272 L HA 0.072 4.408 4.340 -0.007 0.000 0.264 272 L C 1.188 178.085 176.870 0.046 0.000 1.199 272 L CA -0.255 54.584 54.840 -0.001 0.000 0.818 272 L CB 0.633 42.633 42.059 -0.098 0.000 1.102 272 L HN 0.158 nan 8.230 nan 0.000 0.473 273 T N -3.476 111.109 114.554 0.052 0.000 2.816 273 T HA 0.042 4.388 4.350 -0.007 0.000 0.282 273 T C 0.952 175.739 174.700 0.145 0.000 0.993 273 T CA -0.248 61.914 62.100 0.103 0.000 0.994 273 T CB 0.837 69.757 68.868 0.087 0.000 1.025 273 T HN 0.683 nan 8.240 nan 0.000 0.529 274 H N 1.139 120.274 119.070 0.110 0.000 2.319 274 H HA -0.003 4.549 4.556 -0.007 0.000 0.299 274 H C 2.271 177.636 175.328 0.062 0.000 1.092 274 H CA 2.532 58.667 56.048 0.145 0.000 1.302 274 H CB -0.902 28.909 29.762 0.082 0.000 1.373 274 H HN 0.781 nan 8.280 nan 0.000 0.497 275 G N 0.068 108.862 108.800 -0.010 0.000 2.446 275 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.217 275 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.217 275 G C 1.568 176.398 174.900 -0.117 0.000 1.168 275 G CA 0.913 45.953 45.100 -0.100 0.000 0.771 275 G HN 0.592 nan 8.290 nan 0.000 0.551 276 E N 0.377 120.538 120.200 -0.065 0.000 2.118 276 E HA -0.117 4.228 4.350 -0.007 0.000 0.195 276 E C 2.489 179.027 176.600 -0.103 0.000 0.992 276 E CA 1.042 57.387 56.400 -0.091 0.000 0.804 276 E CB -0.082 29.576 29.700 -0.069 0.000 0.741 276 E HN 0.399 nan 8.360 nan 0.000 0.458 277 K N 0.356 120.717 120.400 -0.064 0.000 2.103 277 K HA -0.062 4.254 4.320 -0.007 0.000 0.204 277 K C 2.094 178.725 176.600 0.052 0.000 1.052 277 K CA 0.761 57.059 56.287 0.018 0.000 0.945 277 K CB 0.081 32.674 32.500 0.155 0.000 0.722 277 K HN -0.032 nan 8.250 nan 0.000 0.443 278 V N 1.340 121.159 119.914 -0.158 0.000 2.626 278 V HA -0.224 3.891 4.120 -0.007 0.000 0.252 278 V C 2.245 178.217 176.094 -0.205 0.000 1.067 278 V CA 1.829 63.956 62.300 -0.289 0.000 1.081 278 V CB -0.506 30.992 31.823 -0.542 0.000 0.686 278 V HN 0.334 nan 8.190 nan 0.000 0.468 279 A N -0.202 122.484 122.820 -0.224 0.000 1.858 279 A HA -0.257 4.059 4.320 -0.007 0.000 0.216 279 A C 2.105 179.468 177.584 -0.370 0.000 1.190 279 A CA 2.105 53.879 52.037 -0.439 0.000 0.617 279 A CB -0.747 17.857 19.000 -0.659 0.000 0.827 279 A HN 0.507 nan 8.150 nan 0.000 0.443 280 F N 1.153 120.930 119.950 -0.288 0.000 2.171 280 F HA 0.006 4.529 4.527 -0.007 0.000 0.300 280 F C 2.324 178.059 175.800 -0.107 0.000 1.090 280 F CA 1.357 59.254 58.000 -0.172 0.000 1.293 280 F CB -0.660 38.289 39.000 -0.085 0.000 1.013 280 F HN 0.204 nan 8.300 nan 0.000 0.486 281 G N -1.054 107.713 108.800 -0.054 0.000 2.450 281 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.220 281 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.220 281 G C 1.638 176.390 174.900 -0.247 0.000 1.130 281 G CA 1.394 46.397 45.100 -0.162 0.000 0.760 281 G HN 0.389 nan 8.290 nan 0.000 0.557 282 T N 1.250 115.677 114.554 -0.212 0.000 2.777 282 T HA 0.021 4.366 4.350 -0.007 0.000 0.266 282 T C 2.408 176.976 174.700 -0.219 0.000 1.040 282 T CA 0.639 62.638 62.100 -0.168 0.000 1.141 282 T CB -0.170 68.667 68.868 -0.052 0.000 0.868 282 T HN 0.150 nan 8.240 nan 0.000 0.444 283 L N 0.869 121.935 121.223 -0.261 0.000 2.079 283 L HA -0.098 4.238 4.340 -0.007 0.000 0.210 283 L C 2.612 179.283 176.870 -0.332 0.000 1.081 283 L CA 0.896 55.577 54.840 -0.265 0.000 0.752 283 L CB -0.670 41.198 42.059 -0.319 0.000 0.896 283 L HN 0.168 nan 8.230 nan 0.000 0.433 284 V N -0.398 119.235 119.914 -0.468 0.000 2.358 284 V HA -0.323 3.792 4.120 -0.007 0.000 0.246 284 V C 2.439 178.366 176.094 -0.279 0.000 1.047 284 V CA 1.947 64.010 62.300 -0.395 0.000 1.035 284 V CB -0.510 31.063 31.823 -0.418 0.000 0.658 284 V HN 0.527 nan 8.190 nan 0.000 0.452 285 Q N -0.133 119.513 119.800 -0.256 0.000 2.084 285 Q HA -0.199 4.137 4.340 -0.007 0.000 0.202 285 Q C 2.203 178.151 176.000 -0.087 0.000 0.978 285 Q CA 1.842 57.517 55.803 -0.213 0.000 0.844 285 Q CB -0.218 28.446 28.738 -0.125 0.000 0.898 285 Q HN 0.624 nan 8.270 nan 0.000 0.426 286 L N 0.133 121.302 121.223 -0.090 0.000 2.083 286 L HA -0.156 4.179 4.340 -0.007 0.000 0.209 286 L C 2.495 179.450 176.870 0.142 0.000 1.083 286 L CA 0.971 55.818 54.840 0.012 0.000 0.752 286 L CB -0.569 41.385 42.059 -0.175 0.000 0.899 286 L HN 0.310 nan 8.230 nan 0.000 0.433 287 A N -0.434 122.416 122.820 0.050 0.000 2.066 287 A HA -0.033 4.283 4.320 -0.007 0.000 0.218 287 A C 2.137 179.756 177.584 0.058 0.000 1.157 287 A CA 0.965 53.072 52.037 0.116 0.000 0.670 287 A CB -0.391 18.586 19.000 -0.039 0.000 0.804 287 A HN 0.399 nan 8.150 nan 0.000 0.453 288 L N -0.750 120.458 121.223 -0.025 0.000 2.558 288 L HA 0.106 4.442 4.340 -0.007 0.000 0.225 288 L C 0.811 177.740 176.870 0.098 0.000 1.128 288 L CA 0.122 54.929 54.840 -0.055 0.000 0.868 288 L CB -0.014 41.844 42.059 -0.335 0.000 1.006 288 L HN 0.405 nan 8.230 nan 0.000 0.454 289 E N -0.217 120.068 120.200 0.141 0.000 2.446 289 E HA 0.217 4.562 4.350 -0.007 0.000 0.251 289 E C -0.401 176.167 176.600 -0.053 0.000 1.087 289 E CA -0.630 55.826 56.400 0.094 0.000 0.937 289 E CB 0.811 30.583 29.700 0.121 0.000 1.254 289 E HN 0.076 nan 8.360 nan 0.000 0.479 290 E N 1.490 121.535 120.200 -0.258 0.000 2.136 290 E HA 0.179 4.525 4.350 -0.007 0.000 0.246 290 E C -0.880 175.500 176.600 -0.366 0.000 1.017 290 E CA -0.159 56.109 56.400 -0.219 0.000 0.883 290 E CB 0.253 29.867 29.700 -0.144 0.000 1.199 290 E HN 0.262 nan 8.360 nan 0.000 0.447 291 H N 0.253 119.336 119.070 0.021 0.000 2.621 291 H HA 0.235 4.786 4.556 -0.009 0.000 0.360 291 H C 0.503 175.828 175.328 -0.005 0.000 1.163 291 H CA -0.706 55.350 56.048 0.014 0.000 1.194 291 H CB 1.915 31.692 29.762 0.025 0.000 1.649 291 H HN 0.373 nan 8.280 nan 0.000 0.532 292 S N 0.519 116.287 115.700 0.113 0.000 2.624 292 S HA -0.013 4.452 4.470 -0.007 0.000 0.263 292 S C 1.358 175.969 174.600 0.019 0.000 1.287 292 S CA -0.509 57.715 58.200 0.040 0.000 0.990 292 S CB 1.591 64.811 63.200 0.032 0.000 0.950 292 S HN 0.795 nan 8.310 nan 0.000 0.561 293 Q N 0.032 119.815 119.800 -0.028 0.000 2.096 293 Q HA -0.228 4.107 4.340 -0.007 0.000 0.204 293 Q C 1.958 177.956 176.000 -0.003 0.000 0.982 293 Q CA 1.824 57.594 55.803 -0.054 0.000 0.850 293 Q CB -0.287 28.417 28.738 -0.057 0.000 0.901 293 Q HN 0.802 nan 8.270 nan 0.000 0.422 294 Q N 0.385 120.192 119.800 0.012 0.000 2.096 294 Q HA -0.207 4.129 4.340 -0.007 0.000 0.204 294 Q C 1.723 177.730 176.000 0.013 0.000 0.982 294 Q CA 1.777 57.590 55.803 0.018 0.000 0.850 294 Q CB -0.180 28.563 28.738 0.009 0.000 0.901 294 Q HN 0.374 nan 8.270 nan 0.000 0.422 295 E N 0.290 120.509 120.200 0.030 0.000 2.072 295 E HA -0.117 4.228 4.350 -0.007 0.000 0.191 295 E C 1.619 178.270 176.600 0.085 0.000 0.985 295 E CA 1.077 57.503 56.400 0.043 0.000 0.801 295 E CB -0.238 29.523 29.700 0.100 0.000 0.750 295 E HN 0.424 nan 8.360 nan 0.000 0.452 296 I N 0.602 121.213 120.570 0.068 0.000 2.252 296 I HA -0.205 3.961 4.170 -0.007 0.000 0.245 296 I C 2.151 178.315 176.117 0.079 0.000 1.102 296 I CA 1.330 62.681 61.300 0.085 0.000 1.385 296 I CB -0.299 37.725 38.000 0.040 0.000 1.064 296 I HN 0.165 nan 8.210 nan 0.000 0.414 297 E N 0.429 120.637 120.200 0.013 0.000 2.265 297 E HA -0.251 4.094 4.350 -0.007 0.000 0.196 297 E C 2.179 178.713 176.600 -0.110 0.000 0.996 297 E CA 0.565 56.916 56.400 -0.081 0.000 0.832 297 E CB -0.157 29.573 29.700 0.049 0.000 0.756 297 E HN 0.370 nan 8.360 nan 0.000 0.491 298 R N 0.169 120.632 120.500 -0.062 0.000 2.096 298 R HA -0.182 4.154 4.340 -0.007 0.000 0.235 298 R C 1.595 177.804 176.300 -0.153 0.000 1.127 298 R CA 1.379 57.396 56.100 -0.137 0.000 0.968 298 R CB -0.075 30.061 30.300 -0.274 0.000 0.861 298 R HN 0.221 nan 8.270 nan 0.000 0.440 299 Y N 0.295 120.543 120.300 -0.086 0.000 2.206 299 Y HA -0.041 4.505 4.550 -0.007 0.000 0.292 299 Y C 2.200 177.851 175.900 -0.416 0.000 1.123 299 Y CA 1.139 59.093 58.100 -0.242 0.000 1.142 299 Y CB -0.134 38.208 38.460 -0.196 0.000 1.006 299 Y HN -0.030 nan 8.280 nan 0.000 0.518 300 I N 0.188 120.714 120.570 -0.073 0.000 2.151 300 I HA -0.347 3.818 4.170 -0.007 0.000 0.243 300 I C 2.494 178.470 176.117 -0.235 0.000 1.080 300 I CA 1.839 63.072 61.300 -0.111 0.000 1.339 300 I CB -0.350 37.447 38.000 -0.338 0.000 1.039 300 I HN 0.322 nan 8.210 nan 0.000 0.409 301 E N 0.992 120.991 120.200 -0.336 0.000 2.058 301 E HA -0.289 4.057 4.350 -0.007 0.000 0.194 301 E C 2.231 178.778 176.600 -0.090 0.000 0.997 301 E CA 1.462 57.767 56.400 -0.159 0.000 0.801 301 E CB -0.075 29.598 29.700 -0.045 0.000 0.746 301 E HN 0.312 nan 8.360 nan 0.000 0.450 302 L N 0.349 121.469 121.223 -0.172 0.000 2.046 302 L HA -0.190 4.145 4.340 -0.007 0.000 0.208 302 L C 1.992 178.758 176.870 -0.173 0.000 1.077 302 L CA 1.713 56.412 54.840 -0.234 0.000 0.747 302 L CB -0.780 41.003 42.059 -0.460 0.000 0.896 302 L HN 0.212 nan 8.230 nan 0.000 0.432 303 Y N -0.224 120.024 120.300 -0.087 0.000 2.128 303 Y HA -0.238 4.309 4.550 -0.005 0.000 0.284 303 Y C 2.524 178.382 175.900 -0.070 0.000 1.154 303 Y CA 1.600 59.652 58.100 -0.079 0.000 1.149 303 Y CB -0.996 37.442 38.460 -0.036 0.000 0.976 303 Y HN 0.134 nan 8.280 nan 0.000 0.505 304 L N -1.573 119.725 121.223 0.126 0.000 2.079 304 L HA -0.294 4.041 4.340 -0.007 0.000 0.210 304 L C 2.412 179.313 176.870 0.051 0.000 1.081 304 L CA 1.215 56.111 54.840 0.093 0.000 0.752 304 L CB -0.803 41.333 42.059 0.128 0.000 0.896 304 L HN 0.314 nan 8.230 nan 0.000 0.433 305 C N -0.276 119.035 119.300 0.018 0.000 2.419 305 C HA -0.112 4.344 4.460 -0.007 0.000 0.281 305 C C 2.293 177.236 174.990 -0.077 0.000 1.336 305 C CA 0.468 59.486 59.018 -0.000 0.000 1.770 305 C CB -0.797 26.934 27.740 -0.016 0.000 1.929 305 C HN 0.433 nan 8.230 nan 0.000 0.509 306 L N 0.269 121.388 121.223 -0.172 0.000 2.700 306 L HA 0.153 4.488 4.340 -0.007 0.000 0.234 306 L C 0.014 176.728 176.870 -0.260 0.000 1.156 306 L CA 0.268 54.834 54.840 -0.457 0.000 0.946 306 L CB -0.432 41.361 42.059 -0.444 0.000 1.216 306 L HN 0.278 nan 8.230 nan 0.000 0.493 307 D N 0.853 121.217 120.400 -0.060 0.000 2.772 307 D HA -0.174 4.461 4.640 -0.007 0.000 0.233 307 D C -0.042 176.256 176.300 -0.003 0.000 1.143 307 D CA 0.831 54.839 54.000 0.013 0.000 0.700 307 D CB -1.191 39.654 40.800 0.074 0.000 1.076 307 D HN 0.298 nan 8.370 nan 0.000 0.430 308 L N 0.409 121.626 121.223 -0.009 0.000 2.375 308 L HA 0.459 4.794 4.340 -0.007 0.000 0.268 308 L C -1.590 175.255 176.870 -0.041 0.000 1.058 308 L CA -1.700 53.118 54.840 -0.037 0.000 0.803 308 L CB 0.947 42.979 42.059 -0.045 0.000 1.212 308 L HN -0.213 nan 8.230 nan 0.000 0.451 309 P HA 0.052 nan 4.420 nan 0.000 0.276 309 P C -0.071 177.204 177.300 -0.040 0.000 1.230 309 P CA -0.094 62.965 63.100 -0.068 0.000 0.776 309 P CB 1.583 33.217 31.700 -0.109 0.000 0.888 310 V N -0.496 119.446 119.914 0.047 0.000 3.382 310 V HA 0.244 4.360 4.120 -0.007 0.000 0.296 310 V C 0.410 176.659 176.094 0.258 0.000 1.529 310 V CA 0.475 62.865 62.300 0.150 0.000 1.048 310 V CB -0.135 31.769 31.823 0.135 0.000 0.878 310 V HN 0.664 nan 8.190 nan 0.000 0.442 311 T N -2.907 111.720 114.554 0.121 0.000 2.907 311 T HA 0.643 4.989 4.350 -0.007 0.000 0.290 311 T C 0.694 175.261 174.700 -0.221 0.000 1.066 311 T CA -0.423 61.720 62.100 0.072 0.000 1.012 311 T CB 2.232 71.129 68.868 0.047 0.000 1.184 311 T HN -0.012 nan 8.240 nan 0.000 0.522 312 L N 0.284 121.354 121.223 -0.255 0.000 2.093 312 L HA 0.001 4.337 4.340 -0.007 0.000 0.208 312 L C 2.959 179.654 176.870 -0.291 0.000 1.085 312 L CA 1.708 56.288 54.840 -0.433 0.000 0.755 312 L CB -0.473 41.416 42.059 -0.285 0.000 0.904 312 L HN 0.924 nan 8.230 nan 0.000 0.435 313 E N 0.372 120.478 120.200 -0.158 0.000 2.085 313 E HA -0.269 4.077 4.350 -0.007 0.000 0.194 313 E C 1.544 178.060 176.600 -0.139 0.000 0.994 313 E CA 1.659 57.989 56.400 -0.117 0.000 0.801 313 E CB 0.086 29.753 29.700 -0.055 0.000 0.743 313 E HN 0.430 nan 8.360 nan 0.000 0.453 314 D N 0.607 120.923 120.400 -0.141 0.000 2.178 314 D HA -0.147 4.489 4.640 -0.007 0.000 0.201 314 D C 1.786 177.964 176.300 -0.202 0.000 0.980 314 D CA 1.236 55.156 54.000 -0.132 0.000 0.842 314 D CB -0.237 40.507 40.800 -0.094 0.000 0.948 314 D HN 0.530 nan 8.370 nan 0.000 0.472 315 I N -2.402 117.975 120.570 -0.321 0.000 3.812 315 I HA 0.151 4.316 4.170 -0.007 0.000 0.319 315 I C -0.318 175.569 176.117 -0.383 0.000 1.353 315 I CA -0.300 60.755 61.300 -0.408 0.000 1.170 315 I CB 0.044 37.657 38.000 -0.645 0.000 1.057 315 I HN -0.335 nan 8.210 nan 0.000 0.411 316 K N 1.097 121.338 120.400 -0.265 0.000 3.230 316 K HA -0.132 4.183 4.320 -0.007 0.000 0.285 316 K C -0.002 176.466 176.600 -0.220 0.000 1.196 316 K CA 0.675 56.834 56.287 -0.212 0.000 0.838 316 K CB -2.281 30.097 32.500 -0.204 0.000 1.262 316 K HN 0.603 nan 8.250 nan 0.000 0.492 317 L N -0.210 120.869 121.223 -0.240 0.000 3.288 317 L HA 0.171 4.507 4.340 -0.007 0.000 0.293 317 L C 0.693 177.482 176.870 -0.135 0.000 1.294 317 L CA -0.754 53.965 54.840 -0.203 0.000 1.006 317 L CB 0.492 42.388 42.059 -0.272 0.000 1.407 317 L HN -0.091 nan 8.230 nan 0.000 0.592 318 K N 1.727 122.063 120.400 -0.106 0.000 2.530 318 K HA -0.110 4.206 4.320 -0.007 0.000 0.280 318 K C 0.334 176.922 176.600 -0.020 0.000 1.004 318 K CA 0.873 57.127 56.287 -0.056 0.000 1.071 318 K CB 0.220 32.693 32.500 -0.045 0.000 0.876 318 K HN 0.252 nan 8.250 nan 0.000 0.487 319 D N 0.023 120.432 120.400 0.015 0.000 2.811 319 D HA -0.229 4.407 4.640 -0.007 0.000 0.231 319 D C -0.209 176.125 176.300 0.057 0.000 1.157 319 D CA 1.277 55.303 54.000 0.042 0.000 0.716 319 D CB -1.248 39.565 40.800 0.020 0.000 1.077 319 D HN 0.641 nan 8.370 nan 0.000 0.428 320 A N 0.483 123.341 122.820 0.064 0.000 2.466 320 A HA 0.418 4.733 4.320 -0.007 0.000 0.238 320 A C 1.058 178.739 177.584 0.162 0.000 1.074 320 A CA 0.450 52.527 52.037 0.068 0.000 0.774 320 A CB 0.493 19.497 19.000 0.007 0.000 1.015 320 A HN 0.373 nan 8.150 nan 0.000 0.498 321 S N 0.844 116.618 115.700 0.124 0.000 2.632 321 S HA 0.380 4.845 4.470 -0.007 0.000 0.271 321 S C 0.966 175.695 174.600 0.214 0.000 1.260 321 S CA -0.192 58.087 58.200 0.132 0.000 1.010 321 S CB 1.196 64.437 63.200 0.069 0.000 0.965 321 S HN 0.808 nan 8.310 nan 0.000 0.534 322 R N 1.512 122.115 120.500 0.172 0.000 2.105 322 R HA -0.193 4.142 4.340 -0.007 0.000 0.239 322 R C 2.172 178.563 176.300 0.152 0.000 1.135 322 R CA 2.388 58.612 56.100 0.207 0.000 0.967 322 R CB -0.904 29.430 30.300 0.057 0.000 0.861 322 R HN 0.957 nan 8.270 nan 0.000 0.442 323 E N -0.563 119.692 120.200 0.091 0.000 2.110 323 E HA -0.209 4.137 4.350 -0.007 0.000 0.193 323 E C 1.061 177.697 176.600 0.061 0.000 0.988 323 E CA 1.467 57.905 56.400 0.063 0.000 0.804 323 E CB -0.327 29.398 29.700 0.042 0.000 0.745 323 E HN 0.335 nan 8.360 nan 0.000 0.458 324 D N 1.081 121.521 120.400 0.067 0.000 2.097 324 D HA -0.102 4.533 4.640 -0.007 0.000 0.197 324 D C 2.069 178.393 176.300 0.040 0.000 0.984 324 D CA 0.856 54.884 54.000 0.047 0.000 0.826 324 D CB -0.046 40.776 40.800 0.036 0.000 0.973 324 D HN 0.234 nan 8.370 nan 0.000 0.460 325 I N 0.874 121.476 120.570 0.054 0.000 2.315 325 I HA -0.164 4.002 4.170 -0.007 0.000 0.248 325 I C 2.519 178.646 176.117 0.017 0.000 1.117 325 I CA 0.604 61.902 61.300 -0.004 0.000 1.404 325 I CB -1.003 36.950 38.000 -0.079 0.000 1.071 325 I HN 0.031 nan 8.210 nan 0.000 0.419 326 L N 0.341 121.599 121.223 0.057 0.000 2.131 326 L HA -0.201 4.135 4.340 -0.007 0.000 0.210 326 L C 2.551 179.431 176.870 0.017 0.000 1.092 326 L CA 1.289 56.152 54.840 0.038 0.000 0.759 326 L CB -0.409 41.680 42.059 0.049 0.000 0.903 326 L HN 0.187 nan 8.230 nan 0.000 0.435 327 K N -0.649 119.763 120.400 0.021 0.000 2.026 327 K HA -0.143 4.172 4.320 -0.007 0.000 0.208 327 K C 2.030 178.630 176.600 0.002 0.000 1.048 327 K CA 1.374 57.671 56.287 0.018 0.000 0.929 327 K CB -0.234 32.283 32.500 0.028 0.000 0.713 327 K HN 0.112 nan 8.250 nan 0.000 0.439 328 V N 1.443 121.350 119.914 -0.012 0.000 2.287 328 V HA -0.283 3.832 4.120 -0.007 0.000 0.248 328 V C 2.384 178.414 176.094 -0.108 0.000 1.053 328 V CA 2.120 64.379 62.300 -0.068 0.000 1.027 328 V CB -0.779 30.987 31.823 -0.095 0.000 0.646 328 V HN 0.369 nan 8.190 nan 0.000 0.447 329 A N -0.123 122.648 122.820 -0.083 0.000 1.902 329 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 329 A C 2.291 179.846 177.584 -0.049 0.000 1.181 329 A CA 2.034 54.023 52.037 -0.081 0.000 0.623 329 A CB -0.435 18.536 19.000 -0.049 0.000 0.818 329 A HN 0.579 nan 8.150 nan 0.000 0.443 330 K N -0.268 120.120 120.400 -0.019 0.000 2.057 330 K HA -0.024 4.291 4.320 -0.007 0.000 0.207 330 K C 2.302 178.906 176.600 0.007 0.000 1.049 330 K CA 1.117 57.406 56.287 0.004 0.000 0.931 330 K CB -0.320 32.188 32.500 0.014 0.000 0.714 330 K HN 0.429 nan 8.250 nan 0.000 0.440 331 A N 1.611 124.428 122.820 -0.005 0.000 1.898 331 A HA -0.062 4.254 4.320 -0.007 0.000 0.216 331 A C 2.386 179.963 177.584 -0.012 0.000 1.181 331 A CA 1.678 53.721 52.037 0.009 0.000 0.620 331 A CB -0.651 18.356 19.000 0.012 0.000 0.819 331 A HN 0.317 nan 8.150 nan 0.000 0.442 332 A N -0.333 122.441 122.820 -0.077 0.000 2.019 332 A HA -0.036 4.279 4.320 -0.007 0.000 0.219 332 A C 2.094 179.615 177.584 -0.105 0.000 1.164 332 A CA 2.102 54.064 52.037 -0.125 0.000 0.644 332 A CB -0.990 17.891 19.000 -0.198 0.000 0.805 332 A HN 0.775 nan 8.150 nan 0.000 0.449 333 T N -2.637 111.888 114.554 -0.048 0.000 3.145 333 T HA 0.605 4.950 4.350 -0.007 0.000 0.255 333 T C 0.675 175.498 174.700 0.204 0.000 1.039 333 T CA 0.273 62.374 62.100 0.003 0.000 0.928 333 T CB -0.427 68.468 68.868 0.046 0.000 1.029 333 T HN 0.598 nan 8.240 nan 0.000 0.554 334 A N 1.413 124.322 122.820 0.149 0.000 2.536 334 A HA 0.216 4.531 4.320 -0.007 0.000 0.234 334 A C 0.490 178.236 177.584 0.271 0.000 1.076 334 A CA -0.354 51.784 52.037 0.168 0.000 0.769 334 A CB -0.071 19.004 19.000 0.126 0.000 1.020 334 A HN 0.645 nan 8.150 nan 0.000 0.508 335 E N -0.062 120.222 120.200 0.141 0.000 2.414 335 E HA 0.335 4.680 4.350 -0.007 0.000 0.263 335 E C 1.247 177.930 176.600 0.138 0.000 1.000 335 E CA 0.974 57.416 56.400 0.070 0.000 0.914 335 E CB 0.042 29.747 29.700 0.009 0.000 0.948 335 E HN 1.442 nan 8.360 nan 0.000 0.444 336 G N 3.528 112.429 108.800 0.169 0.000 2.217 336 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.246 336 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.246 336 G C 0.281 175.354 174.900 0.287 0.000 0.990 336 G CA 0.177 45.401 45.100 0.207 0.000 0.627 336 G HN 0.568 nan 8.290 nan 0.000 0.522 337 E N 0.535 120.929 120.200 0.322 0.000 2.392 337 E HA 0.346 4.692 4.350 -0.007 0.000 0.256 337 E C 1.983 178.682 176.600 0.165 0.000 1.145 337 E CA 0.596 57.120 56.400 0.205 0.000 0.929 337 E CB 0.721 30.457 29.700 0.060 0.000 0.998 337 E HN 0.399 nan 8.360 nan 0.000 0.442 338 T N -0.987 113.639 114.554 0.120 0.000 3.035 338 T HA -0.061 4.285 4.350 -0.007 0.000 0.268 338 T C 1.955 176.676 174.700 0.036 0.000 1.109 338 T CA 0.417 62.576 62.100 0.098 0.000 1.119 338 T CB -0.089 68.838 68.868 0.097 0.000 0.900 338 T HN 0.472 nan 8.240 nan 0.000 0.503 339 I N 1.227 121.744 120.570 -0.088 0.000 2.335 339 I HA -0.259 3.906 4.170 -0.007 0.000 0.251 339 I C 2.271 178.380 176.117 -0.014 0.000 1.129 339 I CA 1.467 62.715 61.300 -0.086 0.000 1.402 339 I CB -0.192 37.648 38.000 -0.267 0.000 1.069 339 I HN 0.325 nan 8.210 nan 0.000 0.424 340 H N 0.530 119.674 119.070 0.123 0.000 2.521 340 H HA -0.032 4.520 4.556 -0.007 0.000 0.286 340 H C 1.618 176.989 175.328 0.072 0.000 1.034 340 H CA 0.780 56.888 56.048 0.100 0.000 1.278 340 H CB -0.500 29.305 29.762 0.072 0.000 1.386 340 H HN 0.466 nan 8.280 nan 0.000 0.567 341 N N 0.499 119.287 118.700 0.146 0.000 2.459 341 N HA -0.014 4.721 4.740 -0.007 0.000 0.181 341 N C 1.322 176.836 175.510 0.005 0.000 1.046 341 N CA 0.915 54.010 53.050 0.075 0.000 0.904 341 N CB 0.424 38.946 38.487 0.059 0.000 0.964 341 N HN 0.401 nan 8.380 nan 0.000 0.444 342 A N -1.406 121.406 122.820 -0.013 0.000 2.606 342 A HA 0.364 4.679 4.320 -0.007 0.000 0.230 342 A C -0.214 177.044 177.584 -0.543 0.000 1.279 342 A CA -0.268 51.611 52.037 -0.262 0.000 1.010 342 A CB 0.559 19.352 19.000 -0.344 0.000 1.271 342 A HN 0.048 nan 8.150 nan 0.000 0.584 343 F N -0.641 119.307 119.950 -0.002 0.000 2.603 343 F HA 0.528 5.050 4.527 -0.008 0.000 0.317 343 F C -0.101 175.721 175.800 0.037 0.000 1.066 343 F CA -1.056 56.943 58.000 -0.002 0.000 0.941 343 F CB 1.689 40.671 39.000 -0.030 0.000 1.291 343 F HN 0.026 nan 8.300 nan 0.000 0.472 344 N N 1.774 120.612 118.700 0.230 0.000 2.776 344 N HA 0.533 5.269 4.740 -0.007 0.000 0.245 344 N C -1.749 173.854 175.510 0.156 0.000 1.121 344 N CA -0.297 52.851 53.050 0.164 0.000 0.852 344 N CB 0.782 39.325 38.487 0.094 0.000 1.142 344 N HN 0.504 nan 8.380 nan 0.000 0.514 345 V N -0.384 119.623 119.914 0.155 0.000 3.102 345 V HA 0.795 4.911 4.120 -0.007 0.000 0.312 345 V C 0.341 176.479 176.094 0.074 0.000 1.135 345 V CA -0.847 61.505 62.300 0.086 0.000 1.022 345 V CB 1.160 32.996 31.823 0.023 0.000 1.056 345 V HN 0.447 nan 8.190 nan 0.000 0.436 346 T N -0.777 113.802 114.554 0.043 0.000 2.936 346 T HA 0.737 5.082 4.350 -0.007 0.000 0.282 346 T C 1.277 175.987 174.700 0.017 0.000 1.003 346 T CA 0.014 62.139 62.100 0.041 0.000 1.005 346 T CB 1.587 70.474 68.868 0.032 0.000 1.097 346 T HN 1.642 nan 8.240 nan 0.000 0.532 347 A N 0.446 123.278 122.820 0.021 0.000 1.940 347 A HA -0.095 4.220 4.320 -0.007 0.000 0.219 347 A C 1.957 179.542 177.584 0.001 0.000 1.176 347 A CA 2.266 54.305 52.037 0.003 0.000 0.631 347 A CB -1.425 17.583 19.000 0.013 0.000 0.814 347 A HN 1.036 nan 8.150 nan 0.000 0.446 348 D N -0.435 119.973 120.400 0.013 0.000 2.144 348 D HA -0.144 4.491 4.640 -0.007 0.000 0.199 348 D C 1.323 177.631 176.300 0.013 0.000 0.984 348 D CA 1.408 55.419 54.000 0.019 0.000 0.834 348 D CB -0.051 40.761 40.800 0.021 0.000 0.955 348 D HN 0.409 nan 8.370 nan 0.000 0.465 349 D N -0.310 120.091 120.400 0.001 0.000 2.097 349 D HA -0.127 4.509 4.640 -0.007 0.000 0.195 349 D C 2.264 178.540 176.300 -0.040 0.000 0.989 349 D CA 0.722 54.715 54.000 -0.012 0.000 0.827 349 D CB -0.297 40.495 40.800 -0.014 0.000 0.966 349 D HN 0.180 nan 8.370 nan 0.000 0.456 350 V N 1.572 121.449 119.914 -0.062 0.000 2.427 350 V HA -0.199 3.917 4.120 -0.007 0.000 0.248 350 V C 2.563 178.611 176.094 -0.075 0.000 1.051 350 V CA 1.605 63.841 62.300 -0.107 0.000 1.048 350 V CB -0.728 31.015 31.823 -0.134 0.000 0.666 350 V HN 0.163 nan 8.190 nan 0.000 0.456 351 A N 0.007 122.813 122.820 -0.022 0.000 1.877 351 A HA -0.277 4.039 4.320 -0.007 0.000 0.216 351 A C 2.001 179.650 177.584 0.108 0.000 1.186 351 A CA 2.175 54.231 52.037 0.033 0.000 0.620 351 A CB -0.726 18.330 19.000 0.093 0.000 0.822 351 A HN 0.508 nan 8.150 nan 0.000 0.443 352 D N -0.113 120.343 120.400 0.093 0.000 2.123 352 D HA -0.082 4.554 4.640 -0.007 0.000 0.196 352 D C 2.191 178.517 176.300 0.042 0.000 0.992 352 D CA 1.649 55.711 54.000 0.102 0.000 0.833 352 D CB -0.332 40.494 40.800 0.043 0.000 0.954 352 D HN 0.420 nan 8.370 nan 0.000 0.455 353 A N 0.061 122.858 122.820 -0.039 0.000 1.969 353 A HA -0.112 4.203 4.320 -0.007 0.000 0.218 353 A C 2.324 179.821 177.584 -0.146 0.000 1.169 353 A CA 0.779 52.747 52.037 -0.115 0.000 0.635 353 A CB -0.604 18.302 19.000 -0.157 0.000 0.810 353 A HN 0.227 nan 8.150 nan 0.000 0.445 354 I N -1.840 118.660 120.570 -0.118 0.000 2.179 354 I HA -0.234 3.931 4.170 -0.007 0.000 0.242 354 I C 2.122 178.174 176.117 -0.108 0.000 1.088 354 I CA 1.329 62.556 61.300 -0.121 0.000 1.357 354 I CB -0.324 37.579 38.000 -0.161 0.000 1.051 354 I HN 0.303 nan 8.210 nan 0.000 0.409 355 F N 0.710 120.655 119.950 -0.009 0.000 2.234 355 F HA -0.123 4.399 4.527 -0.008 0.000 0.299 355 F C 2.513 178.244 175.800 -0.116 0.000 1.087 355 F CA 1.119 59.106 58.000 -0.021 0.000 1.340 355 F CB -0.794 38.191 39.000 -0.026 0.000 1.031 355 F HN -0.007 nan 8.300 nan 0.000 0.500 356 A N 0.035 122.809 122.820 -0.076 0.000 1.898 356 A HA -0.044 4.271 4.320 -0.007 0.000 0.216 356 A C 2.450 179.603 177.584 -0.719 0.000 1.181 356 A CA 1.647 53.413 52.037 -0.451 0.000 0.620 356 A CB -1.272 17.410 19.000 -0.530 0.000 0.819 356 A HN 0.281 nan 8.150 nan 0.000 0.442 357 A N 0.129 122.681 122.820 -0.446 0.000 1.908 357 A HA -0.231 4.085 4.320 -0.007 0.000 0.218 357 A C 1.832 179.381 177.584 -0.057 0.000 1.181 357 A CA 2.287 54.139 52.037 -0.308 0.000 0.627 357 A CB -0.817 17.928 19.000 -0.425 0.000 0.818 357 A HN 0.584 nan 8.150 nan 0.000 0.445 358 D N -1.224 119.224 120.400 0.080 0.000 2.104 358 D HA -0.236 4.400 4.640 -0.007 0.000 0.194 358 D C 2.087 178.473 176.300 0.142 0.000 0.994 358 D CA 1.861 55.981 54.000 0.200 0.000 0.830 358 D CB -0.158 40.759 40.800 0.194 0.000 0.959 358 D HN 0.427 nan 8.370 nan 0.000 0.452 359 Q N -1.175 118.674 119.800 0.083 0.000 2.084 359 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 359 Q C 1.808 177.956 176.000 0.247 0.000 0.978 359 Q CA 1.425 57.304 55.803 0.127 0.000 0.844 359 Q CB -0.533 28.257 28.738 0.086 0.000 0.898 359 Q HN 0.438 nan 8.270 nan 0.000 0.426 360 Y N -0.218 120.144 120.300 0.103 0.000 2.165 360 Y HA -0.095 4.451 4.550 -0.006 0.000 0.286 360 Y C 2.315 178.294 175.900 0.132 0.000 1.155 360 Y CA 0.870 59.030 58.100 0.100 0.000 1.164 360 Y CB -1.345 37.158 38.460 0.071 0.000 0.978 360 Y HN 0.273 nan 8.280 nan 0.000 0.513 361 A N 0.221 123.221 122.820 0.301 0.000 1.898 361 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 361 A C 2.294 180.030 177.584 0.253 0.000 1.181 361 A CA 1.547 53.734 52.037 0.250 0.000 0.620 361 A CB -0.482 18.642 19.000 0.206 0.000 0.819 361 A HN 0.386 nan 8.150 nan 0.000 0.442 362 K N -0.154 120.371 120.400 0.207 0.000 2.057 362 K HA -0.080 4.236 4.320 -0.007 0.000 0.207 362 K C 2.284 178.982 176.600 0.165 0.000 1.049 362 K CA 1.132 57.518 56.287 0.165 0.000 0.931 362 K CB -0.354 32.225 32.500 0.131 0.000 0.714 362 K HN 0.431 nan 8.250 nan 0.000 0.440 363 A N 0.926 123.858 122.820 0.187 0.000 1.933 363 A HA -0.214 4.102 4.320 -0.007 0.000 0.218 363 A C 2.074 179.747 177.584 0.149 0.000 1.175 363 A CA 1.317 53.446 52.037 0.153 0.000 0.628 363 A CB -0.716 18.383 19.000 0.164 0.000 0.814 363 A HN 0.443 nan 8.150 nan 0.000 0.444 364 Y N 0.586 120.938 120.300 0.087 0.000 2.163 364 Y HA -0.166 4.379 4.550 -0.009 0.000 0.288 364 Y C 2.244 178.181 175.900 0.063 0.000 1.136 364 Y CA 2.250 60.393 58.100 0.070 0.000 1.147 364 Y CB -0.216 38.295 38.460 0.085 0.000 0.987 364 Y HN 0.247 nan 8.280 nan 0.000 0.509 365 K N 0.028 120.541 120.400 0.189 0.000 2.097 365 K HA -0.194 4.122 4.320 -0.007 0.000 0.206 365 K C 1.387 177.977 176.600 -0.016 0.000 1.049 365 K CA 1.676 58.014 56.287 0.084 0.000 0.933 365 K CB -0.165 32.424 32.500 0.149 0.000 0.717 365 K HN 0.201 nan 8.250 nan 0.000 0.442 366 E N 0.930 121.136 120.200 0.010 0.000 2.405 366 E HA -0.002 4.343 4.350 -0.007 0.000 0.194 366 E C -0.714 175.856 176.600 -0.050 0.000 1.149 366 E CA 0.634 57.030 56.400 -0.006 0.000 0.933 366 E CB 0.042 29.756 29.700 0.023 0.000 1.028 366 E HN 0.146 nan 8.360 nan 0.000 0.487 367 K N 0.000 120.324 120.400 -0.127 0.000 2.780 367 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 367 K CA 0.000 56.188 56.287 -0.166 0.000 0.838 367 K CB 0.000 32.361 32.500 -0.231 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543