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 2qoy_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.340 176.300 0.066 0.000 1.140 8 M CA 0.000 55.377 55.300 0.129 0.000 0.988 8 M CB 0.000 32.668 32.600 0.113 0.000 1.302 9 L N 0.701 121.949 121.223 0.041 0.000 3.449 9 L HA -0.419 3.921 4.340 -0.000 0.000 0.077 9 L C 1.237 178.090 176.870 -0.029 0.000 4.433 9 L CA 3.422 58.262 54.840 -0.001 0.000 0.491 9 L CB -1.478 40.561 42.059 -0.033 0.000 3.547 9 L HN 0.810 nan 8.230 nan 0.000 0.760 10 K N -2.377 117.980 120.400 -0.071 0.000 2.479 10 K HA 0.386 4.706 4.320 -0.000 0.000 0.175 10 K C 1.118 177.684 176.600 -0.058 0.000 1.873 10 K CA 0.504 56.758 56.287 -0.055 0.000 1.147 10 K CB 0.004 32.465 32.500 -0.065 0.000 1.777 10 K HN 0.506 nan 8.250 nan 0.000 0.558 11 A N 1.447 124.184 122.820 -0.139 0.000 2.247 11 A HA 0.159 4.479 4.320 -0.000 0.000 0.205 11 A C 1.117 178.788 177.584 0.145 0.000 1.261 11 A CA 0.757 52.755 52.037 -0.065 0.000 0.853 11 A CB -0.866 17.942 19.000 -0.319 0.000 0.793 11 A HN 0.364 nan 8.150 nan 0.000 0.487 12 G N 0.134 108.991 108.800 0.095 0.000 3.180 12 G HA2 0.307 4.267 3.960 -0.000 0.000 0.246 12 G HA3 0.307 4.267 3.960 -0.000 0.000 0.246 12 G C 0.463 175.464 174.900 0.167 0.000 0.939 12 G CA 0.767 45.945 45.100 0.131 0.000 1.920 12 G HN 1.110 nan 8.290 nan 0.000 0.612 13 V N -2.319 117.713 119.914 0.196 0.000 2.947 13 V HA 0.425 4.545 4.120 -0.000 0.000 0.381 13 V C 0.456 176.603 176.094 0.088 0.000 1.376 13 V CA 0.162 62.554 62.300 0.153 0.000 1.292 13 V CB -1.001 30.878 31.823 0.093 0.000 1.295 13 V HN 0.637 nan 8.190 nan 0.000 0.617 14 H N -0.711 118.222 119.070 -0.229 0.000 2.209 14 H HA -0.002 4.554 4.556 -0.000 0.000 0.147 14 H C 1.099 175.793 175.328 -1.057 0.000 0.967 14 H CA 0.715 56.377 56.048 -0.644 0.000 0.630 14 H CB -0.644 28.939 29.762 -0.297 0.000 0.569 14 H HN 0.483 nan 8.280 nan 0.000 0.404 15 F N 2.378 121.913 119.950 -0.691 0.000 2.610 15 F HA -0.313 4.214 4.527 -0.000 0.000 0.224 15 F C 0.992 176.589 175.800 -0.339 0.000 1.432 15 F CA 1.624 59.338 58.000 -0.477 0.000 1.938 15 F CB -1.868 37.032 39.000 -0.166 0.000 0.489 15 F HN 0.477 nan 8.300 nan 0.000 0.291 16 G N -0.957 107.974 108.800 0.218 0.000 2.644 16 G HA2 0.590 4.550 3.960 -0.000 0.000 0.307 16 G HA3 0.590 4.550 3.960 -0.000 0.000 0.307 16 G C -1.868 173.156 174.900 0.208 0.000 1.250 16 G CA 0.078 45.298 45.100 0.199 0.000 0.996 16 G HN 1.099 nan 8.290 nan 0.000 0.489 17 H N -1.771 117.351 119.070 0.087 0.000 3.001 17 H HA 0.487 5.043 4.556 -0.000 0.000 0.266 17 H C -1.077 174.299 175.328 0.080 0.000 1.532 17 H CA -0.307 55.777 56.048 0.061 0.000 1.187 17 H CB 0.904 30.677 29.762 0.017 0.000 1.881 17 H HN 0.504 nan 8.280 nan 0.000 0.643 18 Q N 0.411 119.767 119.800 -0.739 0.000 2.449 18 Q HA -0.149 4.191 4.340 -0.000 0.000 0.300 18 Q C 0.792 176.648 176.000 -0.240 0.000 1.317 18 Q CA 1.203 56.738 55.803 -0.447 0.000 0.836 18 Q CB -1.265 27.394 28.738 -0.131 0.000 0.935 18 Q HN 0.933 nan 8.270 nan 0.000 0.305 19 T N 1.255 115.585 114.554 -0.373 0.000 2.170 19 T HA -0.260 4.090 4.350 -0.000 0.000 0.188 19 T C 0.989 175.552 174.700 -0.228 0.000 1.745 19 T CA 2.159 64.062 62.100 -0.328 0.000 1.259 19 T CB 0.139 68.709 68.868 -0.497 0.000 0.871 19 T HN 0.545 nan 8.240 nan 0.000 0.378 20 R N -0.495 119.799 120.500 -0.343 0.000 2.566 20 R HA 0.218 4.558 4.340 -0.000 0.000 0.388 20 R C 1.461 177.901 176.300 0.234 0.000 0.989 20 R CA -0.040 56.028 56.100 -0.054 0.000 1.164 20 R CB -0.245 30.003 30.300 -0.088 0.000 1.459 20 R HN 0.573 nan 8.270 nan 0.000 0.553 21 Y N 0.610 121.065 120.300 0.258 0.000 2.337 21 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 21 Y C 1.587 177.737 175.900 0.416 0.000 1.123 21 Y CA -0.456 57.805 58.100 0.268 0.000 1.201 21 Y CB -0.756 37.775 38.460 0.119 0.000 1.011 21 Y HN 0.171 nan 8.280 nan 0.000 0.545 22 W N 1.977 123.345 121.300 0.113 0.000 2.599 22 W HA -0.369 4.290 4.660 -0.000 0.000 0.235 22 W C -0.274 176.239 176.519 -0.010 0.000 0.832 22 W CA 0.547 57.869 57.345 -0.038 0.000 1.478 22 W CB -1.231 28.059 29.460 -0.282 0.000 1.304 22 W HN 0.377 nan 8.180 nan 0.000 0.581 23 N N 0.571 118.913 118.700 -0.597 0.000 2.718 23 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 23 N C -2.380 172.528 175.510 -1.003 0.000 1.089 23 N CA -0.763 51.813 53.050 -0.790 0.000 1.021 23 N CB 1.617 39.919 38.487 -0.308 0.000 1.618 23 N HN -0.129 nan 8.380 nan 0.000 0.554 24 P HA -0.174 nan 4.420 nan 0.000 0.222 24 P C 0.517 177.645 177.300 -0.288 0.000 1.142 24 P CA 1.227 63.859 63.100 -0.781 0.000 0.788 24 P CB 0.237 31.649 31.700 -0.481 0.000 0.767 25 K N -1.259 119.002 120.400 -0.232 0.000 2.044 25 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 25 K C 1.684 178.323 176.600 0.064 0.000 1.049 25 K CA 1.048 57.295 56.287 -0.067 0.000 0.945 25 K CB -0.389 32.074 32.500 -0.062 0.000 0.724 25 K HN 0.121 nan 8.250 nan 0.000 0.440 26 M N 1.782 121.423 119.600 0.068 0.000 2.686 26 M HA -0.023 4.456 4.480 -0.000 0.000 0.246 26 M C 1.769 178.259 176.300 0.317 0.000 1.096 26 M CA 0.760 56.225 55.300 0.275 0.000 1.076 26 M CB -0.539 32.141 32.600 0.134 0.000 1.504 26 M HN 0.131 nan 8.290 nan 0.000 0.524 27 K N 1.573 122.080 120.400 0.179 0.000 2.020 27 K HA -0.160 4.159 4.320 -0.000 0.000 0.212 27 K C -1.203 175.411 176.600 0.024 0.000 1.050 27 K CA 1.452 57.863 56.287 0.207 0.000 0.929 27 K CB -1.105 31.529 32.500 0.224 0.000 0.714 27 K HN 0.152 nan 8.250 nan 0.000 0.443 28 P HA -0.079 nan 4.420 nan 0.000 0.274 28 P C -0.765 175.934 177.300 -1.001 0.000 1.370 28 P CA 0.857 63.591 63.100 -0.610 0.000 0.760 28 P CB -0.360 30.868 31.700 -0.786 0.000 1.308 29 F N -1.038 118.935 119.950 0.038 0.000 2.556 29 F HA 0.375 4.902 4.527 -0.000 0.000 0.384 29 F C 0.254 176.085 175.800 0.052 0.000 1.493 29 F CA -0.492 57.517 58.000 0.015 0.000 1.119 29 F CB 0.326 39.312 39.000 -0.022 0.000 1.280 29 F HN -0.231 nan 8.300 nan 0.000 0.525 30 I N -0.674 120.008 120.570 0.188 0.000 2.865 30 I HA 0.305 4.475 4.170 -0.000 0.000 0.302 30 I C -0.386 175.909 176.117 0.297 0.000 1.140 30 I CA -0.696 60.740 61.300 0.226 0.000 1.021 30 I CB 2.633 40.768 38.000 0.226 0.000 1.233 30 I HN -0.060 nan 8.210 nan 0.000 0.427 31 F N 1.477 121.466 119.950 0.065 0.000 2.592 31 F HA 0.519 5.046 4.527 -0.000 0.000 0.280 31 F C 0.994 176.801 175.800 0.012 0.000 1.083 31 F CA 0.358 58.376 58.000 0.031 0.000 1.365 31 F CB 0.905 39.922 39.000 0.027 0.000 1.100 31 F HN 0.497 nan 8.300 nan 0.000 0.633 32 G N -1.328 107.558 108.800 0.143 0.000 2.694 32 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 32 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 32 G C -1.107 173.769 174.900 -0.040 0.000 1.205 32 G CA 0.049 45.145 45.100 -0.008 0.000 0.891 32 G HN 0.329 nan 8.290 nan 0.000 0.515 33 A N -0.452 122.293 122.820 -0.126 0.000 2.502 33 A HA 0.453 4.773 4.320 -0.000 0.000 0.253 33 A C 0.743 178.224 177.584 -0.171 0.000 0.938 33 A CA 0.590 52.483 52.037 -0.240 0.000 1.086 33 A CB -0.323 18.400 19.000 -0.461 0.000 1.176 33 A HN 1.084 nan 8.150 nan 0.000 0.499 34 R N 0.882 121.318 120.500 -0.107 0.000 2.802 34 R HA 0.046 4.385 4.340 -0.000 0.000 0.264 34 R C 0.090 176.342 176.300 -0.080 0.000 0.996 34 R CA 1.101 57.147 56.100 -0.091 0.000 1.123 34 R CB -0.435 29.820 30.300 -0.076 0.000 0.996 34 R HN 0.398 nan 8.270 nan 0.000 0.444 35 N N 0.848 119.505 118.700 -0.072 0.000 2.725 35 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 35 N C -0.996 174.475 175.510 -0.064 0.000 1.103 35 N CA 1.159 54.176 53.050 -0.054 0.000 0.707 35 N CB -0.595 37.872 38.487 -0.033 0.000 1.043 35 N HN 0.738 nan 8.380 nan 0.000 0.553 36 K N -1.775 118.566 120.400 -0.099 0.000 3.117 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.269 36 K C -1.077 175.430 176.600 -0.155 0.000 1.098 36 K CA 1.028 57.238 56.287 -0.129 0.000 0.785 36 K CB -0.938 31.505 32.500 -0.094 0.000 1.242 36 K HN 0.331 nan 8.250 nan 0.000 0.491 37 V N 0.400 120.217 119.914 -0.162 0.000 2.852 37 V HA 0.281 4.401 4.120 -0.000 0.000 0.300 37 V C -0.641 175.386 176.094 -0.111 0.000 1.205 37 V CA -0.965 61.257 62.300 -0.130 0.000 0.940 37 V CB 1.231 33.042 31.823 -0.021 0.000 1.047 37 V HN 0.380 nan 8.190 nan 0.000 0.429 38 H N 5.924 124.969 119.070 -0.042 0.000 2.929 38 H HA 0.361 4.916 4.556 -0.000 0.000 0.358 38 H C 0.048 175.421 175.328 0.075 0.000 1.111 38 H CA 0.518 56.566 56.048 -0.001 0.000 1.409 38 H CB 0.413 30.187 29.762 0.021 0.000 1.373 38 H HN 0.458 nan 8.280 nan 0.000 0.610 39 I N 3.236 123.942 120.570 0.227 0.000 2.382 39 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 39 I C 0.136 176.383 176.117 0.216 0.000 1.007 39 I CA -0.454 60.978 61.300 0.221 0.000 1.142 39 I CB 0.621 38.742 38.000 0.203 0.000 1.289 39 I HN 0.508 nan 8.210 nan 0.000 0.453 40 I N 5.485 126.153 120.570 0.164 0.000 2.828 40 I HA -0.162 4.008 4.170 -0.000 0.000 0.292 40 I C 1.143 177.274 176.117 0.024 0.000 1.206 40 I CA 0.238 61.599 61.300 0.102 0.000 1.420 40 I CB -0.077 37.952 38.000 0.049 0.000 1.368 40 I HN 0.515 nan 8.210 nan 0.000 0.556 41 N N 7.601 126.308 118.700 0.012 0.000 2.814 41 N HA 0.011 4.751 4.740 -0.000 0.000 0.304 41 N C 0.911 176.282 175.510 -0.232 0.000 1.211 41 N CA 0.249 53.174 53.050 -0.208 0.000 1.158 41 N CB 0.083 38.526 38.487 -0.074 0.000 1.458 41 N HN 0.592 nan 8.380 nan 0.000 0.519 42 L N 0.683 121.779 121.223 -0.212 0.000 2.349 42 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 42 L C 1.349 178.165 176.870 -0.089 0.000 1.130 42 L CA 0.881 55.664 54.840 -0.095 0.000 0.791 42 L CB -0.087 41.992 42.059 0.035 0.000 0.918 42 L HN 0.394 nan 8.230 nan 0.000 0.444 43 E N -0.196 119.850 120.200 -0.257 0.000 2.274 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 43 E C 1.711 178.253 176.600 -0.097 0.000 0.996 43 E CA 0.769 57.055 56.400 -0.191 0.000 0.840 43 E CB 0.065 29.561 29.700 -0.339 0.000 0.772 43 E HN 0.058 nan 8.360 nan 0.000 0.491 44 K N -0.907 119.426 120.400 -0.111 0.000 2.413 44 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 44 K C 0.797 177.365 176.600 -0.055 0.000 1.041 44 K CA 0.342 56.601 56.287 -0.047 0.000 1.082 44 K CB 0.346 32.831 32.500 -0.026 0.000 0.871 44 K HN -0.057 nan 8.250 nan 0.000 0.535 45 T N -0.574 113.901 114.554 -0.131 0.000 3.051 45 T HA -0.055 4.295 4.350 -0.000 0.000 0.255 45 T C 1.667 176.168 174.700 -0.331 0.000 1.085 45 T CA 0.885 62.777 62.100 -0.348 0.000 1.109 45 T CB 0.087 68.572 68.868 -0.639 0.000 0.921 45 T HN 0.096 nan 8.240 nan 0.000 0.488 46 V N 2.801 122.756 119.914 0.070 0.000 2.370 46 V HA -0.130 3.989 4.120 -0.000 0.000 0.252 46 V C -0.882 175.351 176.094 0.233 0.000 1.068 46 V CA 1.775 64.304 62.300 0.380 0.000 1.061 46 V CB -1.221 30.751 31.823 0.249 0.000 0.656 46 V HN 0.300 nan 8.190 nan 0.000 0.455 47 P HA -0.161 nan 4.420 nan 0.000 0.211 47 P C 2.296 179.641 177.300 0.075 0.000 1.179 47 P CA 2.515 65.657 63.100 0.069 0.000 0.910 47 P CB -0.316 31.396 31.700 0.020 0.000 0.785 48 M N -3.035 116.562 119.600 -0.005 0.000 2.195 48 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 48 M C 1.802 178.206 176.300 0.174 0.000 1.066 48 M CA 1.864 57.153 55.300 -0.018 0.000 1.089 48 M CB -1.859 30.656 32.600 -0.143 0.000 1.377 48 M HN -0.155 nan 8.290 nan 0.000 0.411 49 F N 2.897 122.930 119.950 0.138 0.000 2.024 49 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 49 F C 2.561 178.560 175.800 0.331 0.000 1.256 49 F CA 1.872 60.028 58.000 0.260 0.000 1.205 49 F CB -1.397 37.695 39.000 0.152 0.000 0.943 49 F HN 0.267 nan 8.300 nan 0.000 0.529 50 N N 0.307 119.276 118.700 0.449 0.000 2.223 50 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 50 N C 1.787 177.420 175.510 0.204 0.000 1.016 50 N CA 1.139 54.338 53.050 0.248 0.000 0.863 50 N CB -0.644 37.940 38.487 0.162 0.000 0.983 50 N HN 0.436 nan 8.380 nan 0.000 0.429 51 E N 1.713 122.040 120.200 0.211 0.000 2.150 51 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 51 E C 1.653 178.416 176.600 0.271 0.000 0.985 51 E CA 0.596 57.106 56.400 0.182 0.000 0.814 51 E CB -0.031 29.737 29.700 0.115 0.000 0.752 51 E HN 0.269 nan 8.360 nan 0.000 0.466 52 A N 0.712 123.727 122.820 0.325 0.000 2.032 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 52 A C 2.111 179.877 177.584 0.302 0.000 1.165 52 A CA 1.314 53.621 52.037 0.450 0.000 0.645 52 A CB -0.406 18.850 19.000 0.426 0.000 0.807 52 A HN 0.262 nan 8.150 nan 0.000 0.453 53 L N -0.944 120.395 121.223 0.195 0.000 2.341 53 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 53 L C 2.723 179.671 176.870 0.131 0.000 1.115 53 L CA 1.161 56.066 54.840 0.109 0.000 0.820 53 L CB -0.967 41.101 42.059 0.015 0.000 0.944 53 L HN 0.326 nan 8.230 nan 0.000 0.452 54 A N -0.006 122.915 122.820 0.168 0.000 1.827 54 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 54 A C 2.196 179.875 177.584 0.158 0.000 1.212 54 A CA 1.656 53.783 52.037 0.149 0.000 0.624 54 A CB -0.704 18.394 19.000 0.164 0.000 0.853 54 A HN 0.378 nan 8.150 nan 0.000 0.450 55 E N -0.746 119.595 120.200 0.235 0.000 2.333 55 E HA -0.206 4.143 4.350 -0.000 0.000 0.200 55 E C 1.797 178.480 176.600 0.138 0.000 1.010 55 E CA 1.209 57.735 56.400 0.210 0.000 0.841 55 E CB -0.277 29.606 29.700 0.305 0.000 0.757 55 E HN 0.483 nan 8.360 nan 0.000 0.508 56 L N 2.348 123.665 121.223 0.156 0.000 2.049 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.203 56 L C 2.031 178.875 176.870 -0.043 0.000 1.074 56 L CA 1.754 56.593 54.840 -0.003 0.000 0.749 56 L CB -0.772 41.322 42.059 0.058 0.000 0.907 56 L HN 0.101 nan 8.230 nan 0.000 0.439 57 N N 0.276 118.978 118.700 0.003 0.000 2.137 57 N HA -0.332 4.407 4.740 -0.000 0.000 0.190 57 N C 1.828 177.332 175.510 -0.010 0.000 1.017 57 N CA 2.045 55.090 53.050 -0.008 0.000 0.859 57 N CB -0.518 37.973 38.487 0.008 0.000 1.002 57 N HN 0.525 nan 8.380 nan 0.000 0.428 58 K N 1.145 121.548 120.400 0.005 0.000 2.001 58 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 58 K C 2.335 178.924 176.600 -0.018 0.000 1.050 58 K CA 2.309 58.598 56.287 0.004 0.000 0.934 58 K CB -0.287 32.227 32.500 0.024 0.000 0.718 58 K HN 0.465 nan 8.250 nan 0.000 0.443 59 I N -1.721 118.823 120.570 -0.044 0.000 2.676 59 I HA -0.043 4.127 4.170 -0.000 0.000 0.259 59 I C 2.219 178.299 176.117 -0.061 0.000 1.194 59 I CA 1.122 62.384 61.300 -0.064 0.000 1.473 59 I CB -0.391 37.539 38.000 -0.116 0.000 1.096 59 I HN 0.050 nan 8.210 nan 0.000 0.443 60 A N 2.069 124.852 122.820 -0.062 0.000 1.929 60 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 60 A C 2.584 180.152 177.584 -0.027 0.000 1.176 60 A CA 1.816 53.826 52.037 -0.045 0.000 0.628 60 A CB -0.842 18.131 19.000 -0.046 0.000 0.816 60 A HN 0.615 nan 8.150 nan 0.000 0.444 61 S N -0.157 115.530 115.700 -0.022 0.000 2.399 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 61 S C 1.455 176.048 174.600 -0.012 0.000 1.022 61 S CA 1.161 59.353 58.200 -0.014 0.000 0.983 61 S CB -0.341 62.853 63.200 -0.009 0.000 0.803 61 S HN 0.389 nan 8.310 nan 0.000 0.480 62 R N 1.549 122.040 120.500 -0.014 0.000 2.535 62 R HA 0.314 4.654 4.340 -0.000 0.000 0.233 62 R C 0.366 176.662 176.300 -0.007 0.000 1.202 62 R CA -0.077 56.016 56.100 -0.011 0.000 1.205 62 R CB -0.759 29.532 30.300 -0.015 0.000 1.153 62 R HN 0.207 nan 8.270 nan 0.000 0.512 63 K N -1.526 118.871 120.400 -0.005 0.000 3.193 63 K HA -0.158 4.162 4.320 -0.000 0.000 0.294 63 K C 0.379 176.992 176.600 0.022 0.000 1.185 63 K CA 1.119 57.410 56.287 0.006 0.000 0.866 63 K CB -2.056 30.450 32.500 0.010 0.000 1.227 63 K HN 0.599 nan 8.250 nan 0.000 0.467 64 G N 1.388 110.190 108.800 0.003 0.000 2.349 64 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.232 64 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.232 64 G C -0.093 174.847 174.900 0.065 0.000 1.240 64 G CA -0.105 44.996 45.100 0.001 0.000 0.870 64 G HN 0.193 nan 8.290 nan 0.000 0.528 65 K N 1.898 122.355 120.400 0.095 0.000 2.250 65 K HA 0.191 4.511 4.320 -0.000 0.000 0.285 65 K C -0.124 176.579 176.600 0.171 0.000 1.097 65 K CA -0.331 56.134 56.287 0.297 0.000 0.913 65 K CB 0.758 33.296 32.500 0.063 0.000 1.179 65 K HN 0.189 nan 8.250 nan 0.000 0.462 66 I N 4.368 125.090 120.570 0.253 0.000 2.354 66 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 66 I C 0.172 176.375 176.117 0.144 0.000 0.989 66 I CA -0.741 60.570 61.300 0.018 0.000 1.188 66 I CB 0.873 38.790 38.000 -0.138 0.000 1.342 66 I HN 0.518 nan 8.210 nan 0.000 0.457 67 L N 5.789 126.973 121.223 -0.065 0.000 2.375 67 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 67 L C -1.320 175.424 176.870 -0.210 0.000 1.058 67 L CA -0.578 54.325 54.840 0.106 0.000 0.803 67 L CB 1.614 43.745 42.059 0.119 0.000 1.212 67 L HN 0.336 nan 8.230 nan 0.000 0.451 68 F N 1.890 122.007 119.950 0.279 0.000 2.659 68 F HA 0.379 4.906 4.527 -0.000 0.000 0.342 68 F C -0.097 175.870 175.800 0.279 0.000 1.168 68 F CA -0.707 57.471 58.000 0.297 0.000 1.003 68 F CB 1.439 40.620 39.000 0.303 0.000 1.267 68 F HN -0.056 nan 8.300 nan 0.000 0.463 69 V N 0.903 120.992 119.914 0.292 0.000 2.837 69 V HA 0.957 5.077 4.120 -0.000 0.000 0.310 69 V C 0.403 176.621 176.094 0.208 0.000 1.059 69 V CA -0.925 61.510 62.300 0.226 0.000 1.004 69 V CB 1.502 33.332 31.823 0.010 0.000 1.045 69 V HN 0.963 nan 8.190 nan 0.000 0.465 70 G N 0.679 109.606 108.800 0.211 0.000 3.250 70 G HA2 0.083 4.043 3.960 -0.000 0.000 0.235 70 G HA3 0.083 4.043 3.960 -0.000 0.000 0.235 70 G C 0.037 175.047 174.900 0.185 0.000 3.899 70 G CA 0.050 45.268 45.100 0.197 0.000 0.435 70 G HN 0.633 nan 8.290 nan 0.000 0.310 71 T N 0.536 115.241 114.554 0.252 0.000 2.915 71 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 71 T C 1.467 176.276 174.700 0.182 0.000 1.071 71 T CA 0.798 63.027 62.100 0.215 0.000 1.132 71 T CB -0.065 68.974 68.868 0.285 0.000 0.878 71 T HN 0.452 nan 8.240 nan 0.000 0.479 72 K N 1.774 122.264 120.400 0.150 0.000 2.510 72 K HA -0.116 4.204 4.320 -0.000 0.000 0.272 72 K C 1.432 178.019 176.600 -0.022 0.000 1.025 72 K CA -0.135 56.100 56.287 -0.088 0.000 1.134 72 K CB 0.315 32.699 32.500 -0.193 0.000 0.827 72 K HN 0.008 nan 8.250 nan 0.000 0.485 73 R N 4.076 124.566 120.500 -0.016 0.000 2.133 73 R HA -0.271 4.069 4.340 -0.000 0.000 0.245 73 R C 1.804 178.100 176.300 -0.007 0.000 1.137 73 R CA 2.571 58.672 56.100 0.002 0.000 0.947 73 R CB -0.693 29.613 30.300 0.010 0.000 0.865 73 R HN 0.772 nan 8.270 nan 0.000 0.437 74 A N -0.330 122.479 122.820 -0.018 0.000 1.898 74 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 74 A C 2.380 179.955 177.584 -0.014 0.000 1.181 74 A CA 1.789 53.816 52.037 -0.017 0.000 0.620 74 A CB -0.996 17.989 19.000 -0.025 0.000 0.819 74 A HN 0.530 nan 8.150 nan 0.000 0.442 75 A N -0.493 122.320 122.820 -0.011 0.000 1.872 75 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 75 A C 2.358 179.941 177.584 -0.001 0.000 1.187 75 A CA 1.794 53.835 52.037 0.007 0.000 0.614 75 A CB -0.981 18.038 19.000 0.033 0.000 0.826 75 A HN 0.447 nan 8.150 nan 0.000 0.442 76 S N -0.275 115.416 115.700 -0.014 0.000 2.435 76 S HA -0.344 4.126 4.470 -0.000 0.000 0.250 76 S C 1.853 176.422 174.600 -0.052 0.000 1.065 76 S CA 1.964 60.133 58.200 -0.051 0.000 1.243 76 S CB -0.662 62.480 63.200 -0.096 0.000 1.158 76 S HN 0.725 nan 8.310 nan 0.000 0.430 77 E N 0.585 120.767 120.200 -0.031 0.000 2.284 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 77 E C 1.886 178.446 176.600 -0.068 0.000 1.008 77 E CA 1.007 57.386 56.400 -0.034 0.000 0.829 77 E CB -0.159 29.533 29.700 -0.014 0.000 0.744 77 E HN 0.543 nan 8.360 nan 0.000 0.491 78 A N -0.439 122.344 122.820 -0.062 0.000 2.014 78 A HA 0.038 4.357 4.320 -0.000 0.000 0.210 78 A C 2.160 179.680 177.584 -0.107 0.000 1.188 78 A CA 0.207 52.200 52.037 -0.072 0.000 0.731 78 A CB 0.163 19.140 19.000 -0.037 0.000 0.858 78 A HN 0.153 nan 8.150 nan 0.000 0.464 79 V N 1.796 121.658 119.914 -0.088 0.000 2.548 79 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 79 V C 2.414 178.315 176.094 -0.323 0.000 1.055 79 V CA 2.044 64.291 62.300 -0.089 0.000 1.065 79 V CB -0.796 31.064 31.823 0.063 0.000 0.681 79 V HN 0.822 nan 8.190 nan 0.000 0.462 80 K N 0.660 120.772 120.400 -0.481 0.000 2.360 80 K HA -0.196 4.123 4.320 -0.000 0.000 0.201 80 K C 1.043 177.167 176.600 -0.794 0.000 1.046 80 K CA 1.960 57.604 56.287 -1.071 0.000 0.940 80 K CB -0.276 31.880 32.500 -0.573 0.000 0.748 80 K HN 0.551 nan 8.250 nan 0.000 0.465 81 D N 0.789 120.930 120.400 -0.431 0.000 2.422 81 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 81 D C 1.968 178.094 176.300 -0.290 0.000 1.047 81 D CA 0.630 54.453 54.000 -0.296 0.000 0.885 81 D CB 0.079 40.762 40.800 -0.196 0.000 1.035 81 D HN 0.273 nan 8.370 nan 0.000 0.502 82 A N 2.211 124.843 122.820 -0.313 0.000 1.859 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 82 A C 2.396 179.639 177.584 -0.568 0.000 1.209 82 A CA 2.641 54.450 52.037 -0.381 0.000 0.639 82 A CB -0.928 17.863 19.000 -0.348 0.000 0.835 82 A HN 0.260 nan 8.150 nan 0.000 0.450 83 A N -1.546 120.874 122.820 -0.666 0.000 2.121 83 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 83 A C 1.592 179.004 177.584 -0.287 0.000 1.154 83 A CA 1.175 52.824 52.037 -0.647 0.000 0.679 83 A CB -0.425 18.437 19.000 -0.231 0.000 0.795 83 A HN 0.390 nan 8.150 nan 0.000 0.458 84 L N 0.539 121.627 121.223 -0.224 0.000 2.711 84 L HA 0.015 4.355 4.340 -0.000 0.000 0.242 84 L C 2.074 178.852 176.870 -0.152 0.000 1.153 84 L CA 0.975 55.728 54.840 -0.144 0.000 0.898 84 L CB -0.854 41.128 42.059 -0.129 0.000 1.044 84 L HN 0.265 nan 8.230 nan 0.000 0.437 85 S N -2.241 113.343 115.700 -0.193 0.000 2.419 85 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 85 S C 1.264 175.791 174.600 -0.122 0.000 1.016 85 S CA 1.053 59.159 58.200 -0.157 0.000 0.974 85 S CB 0.074 63.169 63.200 -0.175 0.000 0.786 85 S HN 0.658 nan 8.310 nan 0.000 0.492 86 C N -0.597 118.624 119.300 -0.132 0.000 2.793 86 C HA 0.032 4.492 4.460 -0.000 0.000 0.292 86 C C -1.198 173.699 174.990 -0.155 0.000 5.357 86 C CA -0.428 58.521 59.018 -0.114 0.000 1.352 86 C CB -0.678 27.008 27.740 -0.090 0.000 5.825 86 C HN 0.450 nan 8.230 nan 0.000 0.390 87 D N 2.127 122.432 120.400 -0.158 0.000 2.845 87 D HA 0.451 5.090 4.640 -0.000 0.000 0.235 87 D C -0.360 175.709 176.300 -0.384 0.000 1.158 87 D CA 0.422 54.279 54.000 -0.237 0.000 0.990 87 D CB -0.087 40.638 40.800 -0.125 0.000 1.094 87 D HN 0.419 nan 8.370 nan 0.000 0.486 88 Q N 0.289 119.796 119.800 -0.489 0.000 2.456 88 Q HA 0.674 5.014 4.340 -0.000 0.000 0.283 88 Q C -1.021 174.632 176.000 -0.578 0.000 1.084 88 Q CA -0.969 54.584 55.803 -0.415 0.000 0.801 88 Q CB 1.993 30.714 28.738 -0.027 0.000 1.434 88 Q HN 0.150 nan 8.270 nan 0.000 0.419 89 F N 0.805 120.942 119.950 0.312 0.000 2.561 89 F HA 0.732 5.259 4.527 -0.000 0.000 0.321 89 F C -0.543 175.531 175.800 0.457 0.000 1.065 89 F CA -1.183 56.982 58.000 0.274 0.000 0.934 89 F CB 1.129 40.215 39.000 0.143 0.000 1.215 89 F HN 0.500 nan 8.300 nan 0.000 0.471 90 F N -0.748 119.445 119.950 0.406 0.000 2.588 90 F HA 0.918 5.445 4.527 -0.000 0.000 0.314 90 F C -1.661 174.335 175.800 0.326 0.000 1.069 90 F CA -1.565 56.655 58.000 0.366 0.000 0.931 90 F CB 1.814 40.944 39.000 0.217 0.000 1.260 90 F HN 0.203 nan 8.300 nan 0.000 0.465 91 V N 3.556 123.718 119.914 0.414 0.000 2.516 91 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 91 V C -0.810 175.530 176.094 0.409 0.000 0.992 91 V CA -0.698 61.794 62.300 0.319 0.000 0.857 91 V CB 1.056 33.112 31.823 0.388 0.000 1.047 91 V HN 0.878 nan 8.190 nan 0.000 0.455 92 N N 1.460 120.411 118.700 0.418 0.000 2.282 92 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 92 N C -0.245 175.205 175.510 -0.100 0.000 1.182 92 N CA -0.367 52.794 53.050 0.185 0.000 0.874 92 N CB 0.131 38.696 38.487 0.129 0.000 1.126 92 N HN 0.689 nan 8.380 nan 0.000 0.516 93 H N 1.859 121.072 119.070 0.238 0.000 2.854 93 H HA 0.336 4.892 4.556 -0.000 0.000 0.275 93 H C -0.365 175.053 175.328 0.149 0.000 1.198 93 H CA -0.777 55.377 56.048 0.177 0.000 1.489 93 H CB 0.906 30.753 29.762 0.142 0.000 1.519 93 H HN 0.099 nan 8.280 nan 0.000 0.503 94 R N 0.907 121.544 120.500 0.227 0.000 2.205 94 R HA -0.229 4.111 4.340 -0.000 0.000 0.308 94 R C -1.172 175.246 176.300 0.197 0.000 1.114 94 R CA 0.140 56.350 56.100 0.182 0.000 1.049 94 R CB -1.561 28.824 30.300 0.142 0.000 2.891 94 R HN 0.674 nan 8.270 nan 0.000 0.511 95 W N 5.362 126.675 121.300 0.022 0.000 2.692 95 W HA 0.113 4.773 4.660 -0.000 0.000 0.339 95 W C 0.597 177.111 176.519 -0.009 0.000 1.415 95 W CA -0.015 57.335 57.345 0.008 0.000 1.389 95 W CB 0.260 29.707 29.460 -0.021 0.000 1.492 95 W HN 0.508 nan 8.180 nan 0.000 0.545 96 L N 4.295 125.367 121.223 -0.252 0.000 2.472 96 L HA 0.068 4.407 4.340 -0.000 0.000 0.273 96 L C 1.382 178.078 176.870 -0.290 0.000 1.254 96 L CA 0.746 55.444 54.840 -0.236 0.000 0.823 96 L CB -0.478 41.418 42.059 -0.271 0.000 1.096 96 L HN 0.627 nan 8.230 nan 0.000 0.521 97 G N -0.461 108.242 108.800 -0.161 0.000 3.860 97 G HA2 0.460 4.420 3.960 -0.000 0.000 0.269 97 G HA3 0.460 4.420 3.960 -0.000 0.000 0.269 97 G C 0.566 175.384 174.900 -0.136 0.000 1.112 97 G CA 0.458 45.498 45.100 -0.101 0.000 1.674 97 G HN 0.986 nan 8.290 nan 0.000 0.628 98 G N 1.298 109.946 108.800 -0.254 0.000 4.248 98 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 98 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 98 G C 1.220 176.006 174.900 -0.189 0.000 0.790 98 G CA 0.132 45.131 45.100 -0.169 0.000 0.844 98 G HN 0.589 nan 8.290 nan 0.000 0.588 99 M N 0.113 119.480 119.600 -0.388 0.000 2.793 99 M HA 0.621 5.101 4.480 -0.000 0.000 0.215 99 M C 1.198 177.490 176.300 -0.012 0.000 1.087 99 M CA 1.112 56.277 55.300 -0.225 0.000 1.033 99 M CB 0.004 32.334 32.600 -0.449 0.000 1.760 99 M HN 0.149 nan 8.290 nan 0.000 0.514 100 L N -1.915 119.316 121.223 0.013 0.000 1.665 100 L HA 0.109 4.449 4.340 -0.000 0.000 0.152 100 L C 2.012 178.951 176.870 0.115 0.000 1.320 100 L CA 0.724 55.636 54.840 0.120 0.000 1.147 100 L CB -0.105 42.153 42.059 0.331 0.000 2.398 100 L HN 0.278 nan 8.230 nan 0.000 0.483 101 T N -0.655 113.963 114.554 0.107 0.000 2.942 101 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 101 T C 0.889 175.627 174.700 0.065 0.000 1.062 101 T CA 1.401 63.549 62.100 0.081 0.000 1.139 101 T CB -0.095 68.819 68.868 0.078 0.000 0.883 101 T HN 0.135 nan 8.240 nan 0.000 0.468 102 N N -0.119 118.612 118.700 0.052 0.000 2.553 102 N HA 0.141 4.880 4.740 -0.000 0.000 0.298 102 N C 0.150 175.685 175.510 0.042 0.000 1.596 102 N CA -0.515 52.553 53.050 0.031 0.000 0.910 102 N CB -0.490 37.987 38.487 -0.016 0.000 1.336 102 N HN 0.373 nan 8.380 nan 0.000 0.497 103 W N 2.089 123.334 121.300 -0.092 0.000 2.335 103 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 103 W C 1.867 178.333 176.519 -0.087 0.000 1.213 103 W CA 2.454 59.736 57.345 -0.106 0.000 1.274 103 W CB 0.109 29.511 29.460 -0.097 0.000 1.148 103 W HN 0.279 nan 8.180 nan 0.000 0.498 104 K N -1.662 118.803 120.400 0.109 0.000 2.259 104 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 104 K C 1.600 178.102 176.600 -0.164 0.000 1.044 104 K CA 2.108 58.385 56.287 -0.016 0.000 0.931 104 K CB -1.098 31.424 32.500 0.036 0.000 0.726 104 K HN 0.164 nan 8.250 nan 0.000 0.467 105 T N 1.296 115.746 114.554 -0.173 0.000 2.914 105 T HA -0.022 4.328 4.350 -0.000 0.000 0.240 105 T C 2.103 176.635 174.700 -0.280 0.000 1.025 105 T CA 1.200 63.188 62.100 -0.185 0.000 1.198 105 T CB -0.244 68.548 68.868 -0.127 0.000 0.892 105 T HN 0.237 nan 8.240 nan 0.000 0.417 106 V N 3.248 122.974 119.914 -0.314 0.000 2.317 106 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 106 V C 2.453 178.228 176.094 -0.532 0.000 1.065 106 V CA 2.316 64.397 62.300 -0.365 0.000 1.049 106 V CB -1.405 30.214 31.823 -0.340 0.000 0.651 106 V HN 0.551 nan 8.190 nan 0.000 0.450 107 R N 0.670 120.614 120.500 -0.926 0.000 2.185 107 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 107 R C 2.108 178.040 176.300 -0.613 0.000 1.159 107 R CA 2.028 57.396 56.100 -1.221 0.000 0.988 107 R CB -0.743 28.292 30.300 -2.109 0.000 0.871 107 R HN 0.547 nan 8.270 nan 0.000 0.458 108 Q N 1.022 120.564 119.800 -0.430 0.000 2.062 108 Q HA 0.057 4.397 4.340 -0.000 0.000 0.196 108 Q C 2.313 178.190 176.000 -0.206 0.000 0.967 108 Q CA 1.677 57.323 55.803 -0.261 0.000 0.832 108 Q CB -0.278 28.342 28.738 -0.197 0.000 0.899 108 Q HN 0.388 nan 8.270 nan 0.000 0.442 109 S N 1.525 117.099 115.700 -0.210 0.000 2.440 109 S HA -0.113 4.356 4.470 -0.000 0.000 0.240 109 S C 2.034 176.547 174.600 -0.146 0.000 1.014 109 S CA 0.902 59.006 58.200 -0.159 0.000 0.980 109 S CB -0.383 62.722 63.200 -0.159 0.000 0.775 109 S HN 0.327 nan 8.310 nan 0.000 0.499 110 I N 1.601 122.062 120.570 -0.181 0.000 2.226 110 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 110 I C 2.464 178.521 176.117 -0.100 0.000 1.100 110 I CA 1.200 62.416 61.300 -0.140 0.000 1.374 110 I CB -0.471 37.434 38.000 -0.159 0.000 1.057 110 I HN 0.283 nan 8.210 nan 0.000 0.413 111 K N 1.624 121.960 120.400 -0.107 0.000 2.030 111 K HA -0.355 3.965 4.320 -0.000 0.000 0.222 111 K C 2.344 178.909 176.600 -0.058 0.000 1.056 111 K CA 2.557 58.799 56.287 -0.075 0.000 0.957 111 K CB -0.253 32.201 32.500 -0.077 0.000 0.727 111 K HN 0.005 nan 8.250 nan 0.000 0.452 112 R N 1.187 121.651 120.500 -0.060 0.000 2.133 112 R HA -0.201 4.139 4.340 -0.000 0.000 0.245 112 R C 2.394 178.670 176.300 -0.040 0.000 1.137 112 R CA 2.147 58.219 56.100 -0.046 0.000 0.947 112 R CB -1.103 29.167 30.300 -0.049 0.000 0.865 112 R HN 0.528 nan 8.270 nan 0.000 0.437 113 L N 0.375 121.569 121.223 -0.047 0.000 1.997 113 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 113 L C 1.906 178.759 176.870 -0.030 0.000 1.074 113 L CA 2.043 56.860 54.840 -0.039 0.000 0.763 113 L CB -0.442 41.589 42.059 -0.047 0.000 0.890 113 L HN 0.189 nan 8.230 nan 0.000 0.434 114 K N 0.581 120.963 120.400 -0.030 0.000 1.969 114 K HA -0.202 4.118 4.320 -0.000 0.000 0.223 114 K C 1.761 178.346 176.600 -0.024 0.000 1.048 114 K CA 2.096 58.370 56.287 -0.022 0.000 0.983 114 K CB -1.191 31.297 32.500 -0.021 0.000 0.738 114 K HN 0.554 nan 8.250 nan 0.000 0.446 115 D N 1.599 121.984 120.400 -0.025 0.000 2.205 115 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 115 D C 2.218 178.505 176.300 -0.022 0.000 1.002 115 D CA 1.246 55.232 54.000 -0.024 0.000 0.848 115 D CB -0.809 39.979 40.800 -0.021 0.000 0.975 115 D HN 0.115 nan 8.370 nan 0.000 0.449 116 L N 0.874 122.087 121.223 -0.016 0.000 2.103 116 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 116 L C 2.662 179.525 176.870 -0.010 0.000 1.080 116 L CA 1.640 56.477 54.840 -0.006 0.000 0.764 116 L CB -0.302 41.753 42.059 -0.006 0.000 0.890 116 L HN 0.185 nan 8.230 nan 0.000 0.435 117 E N -0.537 119.651 120.200 -0.020 0.000 2.005 117 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 117 E C 1.970 178.538 176.600 -0.054 0.000 0.987 117 E CA 1.961 58.345 56.400 -0.027 0.000 0.814 117 E CB -0.091 29.597 29.700 -0.021 0.000 0.772 117 E HN 0.529 nan 8.360 nan 0.000 0.453 118 T N -0.673 113.849 114.554 -0.054 0.000 2.822 118 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 118 T C 1.731 176.361 174.700 -0.116 0.000 1.064 118 T CA 1.106 63.160 62.100 -0.076 0.000 1.131 118 T CB -0.196 68.640 68.868 -0.054 0.000 0.858 118 T HN 0.065 nan 8.240 nan 0.000 0.483 119 Q N 1.914 121.661 119.800 -0.087 0.000 1.917 119 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 119 Q C 2.835 178.703 176.000 -0.220 0.000 0.988 119 Q CA 1.927 57.677 55.803 -0.088 0.000 0.851 119 Q CB -1.209 27.526 28.738 -0.005 0.000 0.916 119 Q HN 0.618 nan 8.270 nan 0.000 0.424 120 S N 1.303 116.932 115.700 -0.118 0.000 2.500 120 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 120 S C 1.694 176.001 174.600 -0.489 0.000 0.989 120 S CA 0.974 59.081 58.200 -0.155 0.000 0.951 120 S CB -0.083 63.206 63.200 0.150 0.000 0.759 120 S HN 0.361 nan 8.310 nan 0.000 0.523 121 Q N 0.667 120.255 119.800 -0.353 0.000 2.096 121 Q HA -0.075 4.265 4.340 -0.000 0.000 0.197 121 Q C 0.791 176.556 176.000 -0.391 0.000 0.964 121 Q CA 0.970 56.604 55.803 -0.281 0.000 0.838 121 Q CB 0.189 28.835 28.738 -0.153 0.000 0.906 121 Q HN 0.462 nan 8.270 nan 0.000 0.444 122 D N -1.958 118.170 120.400 -0.453 0.000 2.583 122 D HA 0.135 4.774 4.640 -0.000 0.000 0.256 122 D C 1.050 176.997 176.300 -0.588 0.000 1.215 122 D CA 0.591 54.366 54.000 -0.375 0.000 1.140 122 D CB 0.040 40.719 40.800 -0.201 0.000 1.111 122 D HN 0.274 nan 8.370 nan 0.000 0.437 123 G N -0.734 107.910 108.800 -0.260 0.000 2.833 123 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 123 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 123 G C 0.668 175.716 174.900 0.246 0.000 1.139 123 G CA 0.249 45.370 45.100 0.036 0.000 0.771 123 G HN 0.331 nan 8.290 nan 0.000 0.535 124 T N 0.384 114.969 114.554 0.051 0.000 3.455 124 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 124 T C 0.544 175.418 174.700 0.290 0.000 1.157 124 T CA -0.058 62.132 62.100 0.149 0.000 1.090 124 T CB -0.952 67.940 68.868 0.040 0.000 1.112 124 T HN 0.473 nan 8.240 nan 0.000 0.779 125 F N 0.610 120.558 119.950 -0.004 0.000 1.982 125 F HA 0.311 4.838 4.527 -0.000 0.000 0.353 125 F C 0.910 176.707 175.800 -0.004 0.000 0.954 125 F CA -0.614 57.384 58.000 -0.004 0.000 1.114 125 F CB 0.024 39.022 39.000 -0.003 0.000 1.407 125 F HN 0.341 nan 8.300 nan 0.000 0.526 126 D N 3.492 123.597 120.400 -0.491 0.000 2.332 126 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 126 D C 0.616 176.812 176.300 -0.173 0.000 1.136 126 D CA 0.245 53.931 54.000 -0.523 0.000 0.884 126 D CB 0.108 40.472 40.800 -0.726 0.000 0.906 126 D HN 0.292 nan 8.370 nan 0.000 0.520 127 K N -0.061 120.311 120.400 -0.048 0.000 2.209 127 K HA 0.211 4.531 4.320 -0.000 0.000 0.238 127 K C 0.707 177.296 176.600 -0.020 0.000 1.028 127 K CA -0.715 55.565 56.287 -0.012 0.000 0.935 127 K CB 0.668 33.187 32.500 0.031 0.000 1.162 127 K HN -0.052 nan 8.250 nan 0.000 0.485 128 L N -0.429 120.788 121.223 -0.011 0.000 7.381 128 L HA -0.249 4.091 4.340 -0.000 0.000 0.062 128 L C 0.389 177.246 176.870 -0.022 0.000 1.359 128 L CA 2.136 56.969 54.840 -0.012 0.000 1.578 128 L CB -2.099 39.957 42.059 -0.004 0.000 2.791 128 L HN 1.230 nan 8.230 nan 0.000 1.130 129 T N -0.909 113.633 114.554 -0.019 0.000 2.882 129 T HA 0.304 4.654 4.350 -0.000 0.000 0.287 129 T C 1.112 175.793 174.700 -0.032 0.000 1.014 129 T CA -0.298 61.788 62.100 -0.024 0.000 1.049 129 T CB 1.643 70.500 68.868 -0.017 0.000 1.001 129 T HN 0.477 nan 8.240 nan 0.000 0.525 130 K N 1.173 121.551 120.400 -0.037 0.000 2.007 130 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 130 K C 2.208 178.789 176.600 -0.031 0.000 1.047 130 K CA 1.320 57.581 56.287 -0.044 0.000 0.937 130 K CB -0.677 31.796 32.500 -0.046 0.000 0.718 130 K HN 0.802 nan 8.250 nan 0.000 0.438 131 K N 1.313 121.700 120.400 -0.022 0.000 2.052 131 K HA -0.294 4.026 4.320 -0.000 0.000 0.215 131 K C 2.020 178.612 176.600 -0.012 0.000 1.053 131 K CA 2.214 58.492 56.287 -0.015 0.000 0.934 131 K CB -0.125 32.367 32.500 -0.012 0.000 0.717 131 K HN -0.001 nan 8.250 nan 0.000 0.450 132 E N 0.376 120.569 120.200 -0.012 0.000 2.048 132 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 132 E C 1.714 178.312 176.600 -0.003 0.000 1.021 132 E CA 2.164 58.559 56.400 -0.007 0.000 0.825 132 E CB -0.572 29.124 29.700 -0.006 0.000 0.756 132 E HN 0.418 nan 8.360 nan 0.000 0.454 133 A N 0.437 123.253 122.820 -0.007 0.000 1.877 133 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 133 A C 2.470 180.056 177.584 0.003 0.000 1.186 133 A CA 1.745 53.783 52.037 0.002 0.000 0.620 133 A CB -0.957 18.032 19.000 -0.018 0.000 0.822 133 A HN 0.360 nan 8.150 nan 0.000 0.443 134 L N -1.112 120.106 121.223 -0.010 0.000 2.081 134 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 134 L C 2.842 179.712 176.870 0.001 0.000 1.080 134 L CA 1.866 56.702 54.840 -0.006 0.000 0.754 134 L CB -0.595 41.456 42.059 -0.012 0.000 0.893 134 L HN 0.440 nan 8.230 nan 0.000 0.433 135 M N -0.440 119.160 119.600 -0.000 0.000 2.254 135 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 135 M C 2.206 178.509 176.300 0.004 0.000 1.066 135 M CA 1.522 56.822 55.300 0.001 0.000 1.123 135 M CB -0.260 32.339 32.600 -0.001 0.000 1.388 135 M HN 0.306 nan 8.290 nan 0.000 0.425 136 R N -0.175 120.330 120.500 0.008 0.000 2.312 136 R HA 0.110 4.449 4.340 -0.000 0.000 0.205 136 R C 1.385 177.697 176.300 0.020 0.000 0.904 136 R CA 1.003 57.110 56.100 0.011 0.000 1.052 136 R CB -0.936 29.372 30.300 0.013 0.000 1.014 136 R HN 0.231 nan 8.270 nan 0.000 0.503 137 T N -1.195 113.375 114.554 0.025 0.000 3.155 137 T HA 0.059 4.409 4.350 -0.000 0.000 0.264 137 T C 1.478 176.194 174.700 0.027 0.000 1.160 137 T CA 0.540 62.663 62.100 0.038 0.000 1.075 137 T CB -0.092 68.799 68.868 0.038 0.000 0.921 137 T HN 0.359 nan 8.240 nan 0.000 0.533 138 R N 0.586 121.096 120.500 0.016 0.000 2.140 138 R HA 0.240 4.579 4.340 -0.000 0.000 0.200 138 R C 2.420 178.722 176.300 0.003 0.000 1.069 138 R CA 0.521 56.627 56.100 0.010 0.000 1.088 138 R CB -0.258 30.046 30.300 0.008 0.000 1.012 138 R HN 0.477 nan 8.270 nan 0.000 0.500 139 E N 1.559 121.759 120.200 0.000 0.000 2.172 139 E HA -0.295 4.054 4.350 -0.000 0.000 0.213 139 E C 1.496 178.088 176.600 -0.013 0.000 1.051 139 E CA 1.801 58.196 56.400 -0.008 0.000 0.860 139 E CB -0.102 29.593 29.700 -0.008 0.000 0.755 139 E HN 0.073 nan 8.360 nan 0.000 0.462 140 L N 1.232 122.451 121.223 -0.007 0.000 1.978 140 L HA -0.276 4.064 4.340 -0.000 0.000 0.218 140 L C 2.360 179.219 176.870 -0.018 0.000 1.075 140 L CA 2.512 57.346 54.840 -0.011 0.000 0.767 140 L CB -1.052 41.007 42.059 0.000 0.000 0.890 140 L HN 0.244 nan 8.230 nan 0.000 0.434 141 E N -0.440 119.753 120.200 -0.012 0.000 2.072 141 E HA -0.309 4.041 4.350 -0.000 0.000 0.218 141 E C 2.175 178.748 176.600 -0.044 0.000 1.051 141 E CA 1.681 58.069 56.400 -0.020 0.000 0.880 141 E CB -0.359 29.336 29.700 -0.009 0.000 0.783 141 E HN 0.315 nan 8.360 nan 0.000 0.473 142 K N 0.477 120.855 120.400 -0.036 0.000 2.173 142 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 142 K C 2.234 178.799 176.600 -0.059 0.000 1.046 142 K CA 1.081 57.341 56.287 -0.045 0.000 0.929 142 K CB -0.358 32.127 32.500 -0.026 0.000 0.720 142 K HN 0.223 nan 8.250 nan 0.000 0.453 143 L N 0.260 121.452 121.223 -0.052 0.000 2.072 143 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 143 L C 1.987 178.816 176.870 -0.067 0.000 1.079 143 L CA 1.040 55.845 54.840 -0.058 0.000 0.752 143 L CB -0.242 41.788 42.059 -0.049 0.000 0.906 143 L HN 0.041 nan 8.230 nan 0.000 0.436 144 E N 0.076 120.240 120.200 -0.060 0.000 2.338 144 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 144 E C 1.680 178.224 176.600 -0.095 0.000 1.007 144 E CA 0.737 57.105 56.400 -0.053 0.000 0.849 144 E CB -0.144 29.544 29.700 -0.019 0.000 0.774 144 E HN 0.539 nan 8.360 nan 0.000 0.506 145 N N -0.616 117.980 118.700 -0.172 0.000 2.148 145 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 145 N C 1.215 176.645 175.510 -0.132 0.000 1.031 145 N CA 1.277 54.092 53.050 -0.392 0.000 0.848 145 N CB 0.050 38.273 38.487 -0.440 0.000 1.005 145 N HN 0.053 nan 8.380 nan 0.000 0.427 146 S N -0.387 115.276 115.700 -0.062 0.000 2.605 146 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 146 S C 1.149 175.709 174.600 -0.066 0.000 0.958 146 S CA 0.032 58.224 58.200 -0.014 0.000 0.919 146 S CB 0.227 63.412 63.200 -0.025 0.000 0.780 146 S HN 0.236 nan 8.310 nan 0.000 0.507 147 L N -0.887 120.286 121.223 -0.083 0.000 3.188 147 L HA 0.293 4.633 4.340 -0.000 0.000 0.327 147 L C 2.195 179.005 176.870 -0.100 0.000 1.009 147 L CA 0.409 55.194 54.840 -0.093 0.000 1.373 147 L CB -0.756 41.249 42.059 -0.090 0.000 2.331 147 L HN 0.360 nan 8.230 nan 0.000 0.594 148 G N 0.323 109.070 108.800 -0.089 0.000 2.549 148 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.222 148 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.222 148 G C 1.293 176.117 174.900 -0.127 0.000 1.100 148 G CA 1.187 46.251 45.100 -0.060 0.000 0.739 148 G HN 0.479 nan 8.290 nan 0.000 0.577 149 G N -0.413 108.148 108.800 -0.399 0.000 2.709 149 G HA2 0.220 4.180 3.960 -0.000 0.000 0.208 149 G HA3 0.220 4.180 3.960 -0.000 0.000 0.208 149 G C 1.184 175.856 174.900 -0.380 0.000 1.129 149 G CA 0.175 44.700 45.100 -0.960 0.000 0.793 149 G HN 0.432 nan 8.290 nan 0.000 0.524 150 I N 0.756 121.225 120.570 -0.169 0.000 3.936 150 I HA 0.228 4.397 4.170 -0.000 0.000 0.330 150 I C 2.097 178.252 176.117 0.065 0.000 1.509 150 I CA -0.020 61.295 61.300 0.024 0.000 1.126 150 I CB 0.035 38.043 38.000 0.013 0.000 1.115 150 I HN 0.161 nan 8.210 nan 0.000 0.424 151 K N -0.319 120.112 120.400 0.052 0.000 1.967 151 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 151 K C 1.218 177.896 176.600 0.130 0.000 1.044 151 K CA 1.341 57.667 56.287 0.065 0.000 0.942 151 K CB -0.566 31.948 32.500 0.024 0.000 0.726 151 K HN 0.070 nan 8.250 nan 0.000 0.440 152 D N 1.006 121.503 120.400 0.162 0.000 2.362 152 D HA -0.148 4.492 4.640 -0.000 0.000 0.215 152 D C 0.680 177.134 176.300 0.256 0.000 0.978 152 D CA 0.689 54.808 54.000 0.198 0.000 0.921 152 D CB -0.177 40.743 40.800 0.201 0.000 0.895 152 D HN 0.317 nan 8.370 nan 0.000 0.494 153 M N 0.502 120.220 119.600 0.197 0.000 2.338 153 M HA 0.014 4.494 4.480 -0.000 0.000 0.360 153 M C 1.438 177.720 176.300 -0.031 0.000 1.547 153 M CA 0.061 55.254 55.300 -0.178 0.000 1.001 153 M CB 1.121 33.306 32.600 -0.691 0.000 2.008 153 M HN -0.041 nan 8.290 nan 0.000 0.464 154 G N 3.859 112.631 108.800 -0.047 0.000 2.480 154 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 154 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 154 G C 0.581 175.405 174.900 -0.127 0.000 1.200 154 G CA 0.905 46.001 45.100 -0.007 0.000 0.782 154 G HN 0.876 nan 8.290 nan 0.000 0.554 155 G N -0.832 107.699 108.800 -0.449 0.000 3.418 155 G HA2 0.457 4.417 3.960 -0.000 0.000 0.179 155 G HA3 0.457 4.417 3.960 -0.000 0.000 0.179 155 G C -1.185 173.049 174.900 -1.110 0.000 1.212 155 G CA -0.626 43.938 45.100 -0.893 0.000 0.935 155 G HN 0.213 nan 8.290 nan 0.000 0.716 156 L N 3.389 124.180 121.223 -0.720 0.000 2.349 156 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 156 L C -1.855 174.769 176.870 -0.409 0.000 1.115 156 L CA -1.434 53.067 54.840 -0.566 0.000 0.820 156 L CB 0.872 42.723 42.059 -0.346 0.000 1.135 156 L HN 0.236 nan 8.230 nan 0.000 0.445 157 P HA 0.103 nan 4.420 nan 0.000 0.276 157 P C -0.473 176.720 177.300 -0.177 0.000 1.230 157 P CA -0.348 62.593 63.100 -0.265 0.000 0.776 157 P CB 1.217 32.778 31.700 -0.232 0.000 0.888 158 D N 1.383 121.703 120.400 -0.134 0.000 2.182 158 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 158 D C 1.054 177.261 176.300 -0.155 0.000 0.986 158 D CA 1.778 55.704 54.000 -0.123 0.000 0.847 158 D CB 0.063 40.803 40.800 -0.099 0.000 0.942 158 D HN 0.559 nan 8.370 nan 0.000 0.467 159 A N -1.113 121.591 122.820 -0.193 0.000 2.765 159 A HA 0.764 5.084 4.320 -0.000 0.000 0.305 159 A C -1.768 175.665 177.584 -0.252 0.000 1.229 159 A CA -0.681 51.197 52.037 -0.265 0.000 0.653 159 A CB 0.915 19.634 19.000 -0.468 0.000 1.375 159 A HN 0.188 nan 8.150 nan 0.000 0.540 160 L N -2.183 118.857 121.223 -0.306 0.000 2.612 160 L HA 0.834 5.174 4.340 -0.000 0.000 0.256 160 L C -2.107 174.646 176.870 -0.194 0.000 0.949 160 L CA -0.571 54.122 54.840 -0.245 0.000 0.867 160 L CB 1.885 43.858 42.059 -0.144 0.000 1.417 160 L HN 0.995 nan 8.230 nan 0.000 0.414 161 F N 4.467 124.174 119.950 -0.406 0.000 2.577 161 F HA 0.689 5.216 4.527 -0.000 0.000 0.344 161 F C -1.241 174.512 175.800 -0.079 0.000 1.145 161 F CA -0.602 57.263 58.000 -0.224 0.000 0.996 161 F CB 1.717 40.508 39.000 -0.348 0.000 1.248 161 F HN 0.493 nan 8.300 nan 0.000 0.447 162 V N 8.072 127.721 119.914 -0.441 0.000 2.630 162 V HA 0.375 4.495 4.120 -0.000 0.000 0.305 162 V C 0.719 176.571 176.094 -0.404 0.000 1.046 162 V CA -0.452 61.673 62.300 -0.290 0.000 0.934 162 V CB 1.521 33.206 31.823 -0.230 0.000 1.003 162 V HN 0.891 nan 8.190 nan 0.000 0.451 163 I N 3.947 124.435 120.570 -0.138 0.000 2.040 163 I HA 0.002 4.172 4.170 -0.000 0.000 0.224 163 I C 0.737 176.799 176.117 -0.092 0.000 1.038 163 I CA 1.754 63.015 61.300 -0.065 0.000 1.330 163 I CB -0.197 37.835 38.000 0.053 0.000 1.076 163 I HN 0.935 nan 8.210 nan 0.000 0.388 164 D N -0.813 119.571 120.400 -0.026 0.000 2.391 164 D HA 0.565 5.205 4.640 -0.000 0.000 0.245 164 D C 0.764 177.059 176.300 -0.008 0.000 1.069 164 D CA 0.232 54.221 54.000 -0.018 0.000 0.831 164 D CB 1.764 42.576 40.800 0.021 0.000 1.204 164 D HN 0.503 nan 8.370 nan 0.000 0.503 165 A N 4.101 126.895 122.820 -0.043 0.000 1.848 165 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 165 A C 1.626 179.217 177.584 0.013 0.000 1.220 165 A CA 2.104 54.117 52.037 -0.040 0.000 0.645 165 A CB -0.874 18.095 19.000 -0.052 0.000 0.842 165 A HN 0.796 nan 8.150 nan 0.000 0.451 166 D N -1.239 119.174 120.400 0.021 0.000 2.472 166 D HA -0.324 4.316 4.640 -0.000 0.000 0.194 166 D C 1.651 177.991 176.300 0.065 0.000 1.023 166 D CA 2.426 56.445 54.000 0.031 0.000 0.869 166 D CB -1.001 39.818 40.800 0.031 0.000 0.997 166 D HN 0.731 nan 8.370 nan 0.000 0.463 167 H N 1.453 120.521 119.070 -0.003 0.000 2.287 167 H HA -0.107 4.449 4.556 -0.000 0.000 0.292 167 H C 0.695 176.090 175.328 0.113 0.000 1.068 167 H CA 1.873 57.936 56.048 0.025 0.000 1.192 167 H CB -0.154 29.626 29.762 0.030 0.000 1.360 167 H HN -0.001 nan 8.280 nan 0.000 0.516 168 E N 0.770 120.983 120.200 0.023 0.000 2.705 168 E HA -0.039 4.311 4.350 -0.000 0.000 0.272 168 E C 1.376 177.930 176.600 -0.077 0.000 1.528 168 E CA 0.517 56.863 56.400 -0.089 0.000 1.750 168 E CB -1.216 28.392 29.700 -0.154 0.000 1.439 168 E HN 0.829 nan 8.360 nan 0.000 0.449 169 H N -0.775 118.208 119.070 -0.144 0.000 2.289 169 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 169 H C 1.636 176.880 175.328 -0.140 0.000 1.091 169 H CA 1.104 57.083 56.048 -0.115 0.000 1.274 169 H CB -0.015 29.710 29.762 -0.062 0.000 1.364 169 H HN 0.106 nan 8.280 nan 0.000 0.490 170 I N 1.750 121.864 120.570 -0.761 0.000 2.264 170 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 170 I C 2.934 178.762 176.117 -0.481 0.000 1.111 170 I CA 1.224 62.237 61.300 -0.478 0.000 1.382 170 I CB -1.706 36.150 38.000 -0.240 0.000 1.060 170 I HN 0.574 nan 8.210 nan 0.000 0.418 171 A N 1.496 123.775 122.820 -0.903 0.000 1.869 171 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 171 A C 2.286 179.353 177.584 -0.863 0.000 1.203 171 A CA 2.198 53.207 52.037 -1.714 0.000 0.638 171 A CB -0.960 17.249 19.000 -1.319 0.000 0.831 171 A HN 0.347 nan 8.150 nan 0.000 0.450 172 I N -0.059 120.229 120.570 -0.471 0.000 2.179 172 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 172 I C 2.433 178.446 176.117 -0.172 0.000 1.088 172 I CA 1.836 62.983 61.300 -0.255 0.000 1.357 172 I CB -0.412 37.493 38.000 -0.160 0.000 1.051 172 I HN 0.290 nan 8.210 nan 0.000 0.409 173 K N 1.309 121.615 120.400 -0.157 0.000 1.987 173 K HA -0.266 4.054 4.320 -0.000 0.000 0.216 173 K C 2.016 178.605 176.600 -0.019 0.000 1.051 173 K CA 2.147 58.391 56.287 -0.071 0.000 0.942 173 K CB -0.393 32.068 32.500 -0.064 0.000 0.722 173 K HN 0.408 nan 8.250 nan 0.000 0.444 174 E N -0.156 120.066 120.200 0.037 0.000 2.160 174 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 174 E C 1.926 178.586 176.600 0.100 0.000 0.991 174 E CA 1.084 57.575 56.400 0.151 0.000 0.810 174 E CB -0.089 29.877 29.700 0.443 0.000 0.742 174 E HN 0.459 nan 8.360 nan 0.000 0.466 175 A N 2.505 125.340 122.820 0.025 0.000 1.825 175 A HA -0.245 4.075 4.320 -0.000 0.000 0.214 175 A C 1.865 179.445 177.584 -0.007 0.000 1.206 175 A CA 1.835 53.871 52.037 -0.001 0.000 0.609 175 A CB -0.979 17.979 19.000 -0.071 0.000 0.851 175 A HN 0.402 nan 8.150 nan 0.000 0.445 176 N N 0.840 119.528 118.700 -0.021 0.000 2.322 176 N HA -0.248 4.491 4.740 -0.000 0.000 0.189 176 N C 1.165 176.676 175.510 0.002 0.000 1.012 176 N CA 1.947 54.992 53.050 -0.008 0.000 0.880 176 N CB -1.054 37.426 38.487 -0.012 0.000 0.967 176 N HN 0.776 nan 8.380 nan 0.000 0.439 177 N N -0.012 118.693 118.700 0.008 0.000 2.300 177 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 177 N C 1.252 176.769 175.510 0.012 0.000 1.016 177 N CA 0.579 53.637 53.050 0.013 0.000 0.876 177 N CB 0.051 38.552 38.487 0.024 0.000 0.979 177 N HN 0.297 nan 8.380 nan 0.000 0.432 178 L N -1.094 120.135 121.223 0.011 0.000 2.307 178 L HA 0.289 4.629 4.340 -0.000 0.000 0.211 178 L C 1.239 178.105 176.870 -0.008 0.000 1.099 178 L CA 0.669 55.509 54.840 0.000 0.000 0.816 178 L CB 0.080 42.136 42.059 -0.005 0.000 0.952 178 L HN 0.294 nan 8.230 nan 0.000 0.455 179 G N 0.870 109.667 108.800 -0.006 0.000 2.151 179 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.156 179 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.156 179 G C -0.070 174.822 174.900 -0.013 0.000 1.017 179 G CA -0.703 44.394 45.100 -0.005 0.000 0.686 179 G HN 0.056 nan 8.290 nan 0.000 0.503 180 I N 1.169 121.726 120.570 -0.021 0.000 2.371 180 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 180 I C -1.663 174.442 176.117 -0.021 0.000 1.028 180 I CA -2.872 58.403 61.300 -0.041 0.000 1.345 180 I CB 0.441 38.407 38.000 -0.057 0.000 1.407 180 I HN -0.119 nan 8.210 nan 0.000 0.501 181 P HA -0.019 nan 4.420 nan 0.000 0.263 181 P C -0.513 176.851 177.300 0.107 0.000 1.175 181 P CA 0.112 63.253 63.100 0.068 0.000 0.761 181 P CB 0.408 32.119 31.700 0.019 0.000 0.794 182 V N 4.863 124.907 119.914 0.217 0.000 2.294 182 V HA 0.244 4.363 4.120 -0.000 0.000 0.272 182 V C -0.283 176.018 176.094 0.345 0.000 1.027 182 V CA -0.185 62.224 62.300 0.182 0.000 0.823 182 V CB -0.300 31.564 31.823 0.069 0.000 1.030 182 V HN 0.339 nan 8.190 nan 0.000 0.457 183 F N 3.956 123.867 119.950 -0.064 0.000 2.329 183 F HA 0.753 5.280 4.527 -0.000 0.000 0.362 183 F C 0.654 176.297 175.800 -0.261 0.000 1.113 183 F CA -0.810 57.198 58.000 0.013 0.000 1.212 183 F CB 0.914 40.026 39.000 0.187 0.000 1.509 183 F HN 0.537 nan 8.300 nan 0.000 0.546 184 A N 2.865 125.622 122.820 -0.104 0.000 2.384 184 A HA 0.871 5.191 4.320 -0.000 0.000 0.312 184 A C -0.574 176.900 177.584 -0.183 0.000 1.113 184 A CA -0.686 51.181 52.037 -0.283 0.000 0.779 184 A CB 1.058 19.944 19.000 -0.189 0.000 1.307 184 A HN 0.467 nan 8.150 nan 0.000 0.436 185 I N 2.022 122.477 120.570 -0.191 0.000 2.395 185 I HA 0.292 4.462 4.170 -0.000 0.000 0.282 185 I C -0.008 176.041 176.117 -0.113 0.000 1.107 185 I CA -0.629 60.612 61.300 -0.099 0.000 1.210 185 I CB 0.610 38.597 38.000 -0.022 0.000 1.456 185 I HN 0.397 nan 8.210 nan 0.000 0.504 186 V N 2.078 121.902 119.914 -0.151 0.000 2.583 186 V HA 0.583 4.703 4.120 -0.000 0.000 0.287 186 V C -0.292 175.717 176.094 -0.141 0.000 1.051 186 V CA -0.231 61.986 62.300 -0.139 0.000 1.010 186 V CB 1.295 33.019 31.823 -0.165 0.000 0.988 186 V HN 0.725 nan 8.190 nan 0.000 0.478 187 D N 1.673 122.034 120.400 -0.064 0.000 2.756 187 D HA 0.363 5.003 4.640 -0.000 0.000 0.226 187 D C 0.558 176.870 176.300 0.021 0.000 1.186 187 D CA 0.345 54.335 54.000 -0.017 0.000 0.845 187 D CB 1.824 42.645 40.800 0.036 0.000 1.610 187 D HN 0.758 nan 8.370 nan 0.000 0.465 188 T N 1.984 116.569 114.554 0.051 0.000 8.522 188 T HA -0.455 3.895 4.350 -0.000 0.000 0.276 188 T C 1.529 176.254 174.700 0.041 0.000 1.619 188 T CA 2.348 64.488 62.100 0.067 0.000 1.664 188 T CB -2.018 66.901 68.868 0.086 0.000 1.951 188 T HN 0.755 nan 8.240 nan 0.000 0.595 189 N N 3.594 122.330 118.700 0.061 0.000 2.137 189 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 189 N C 0.769 176.276 175.510 -0.005 0.000 1.017 189 N CA 1.570 54.646 53.050 0.045 0.000 0.859 189 N CB -1.135 37.409 38.487 0.094 0.000 1.002 189 N HN 0.730 nan 8.380 nan 0.000 0.428 190 S N 0.654 116.352 115.700 -0.003 0.000 2.560 190 S HA -0.044 4.426 4.470 -0.000 0.000 0.276 190 S C 0.003 174.575 174.600 -0.046 0.000 1.350 190 S CA -0.145 58.041 58.200 -0.025 0.000 1.024 190 S CB 0.527 63.706 63.200 -0.035 0.000 0.864 190 S HN 0.358 nan 8.310 nan 0.000 0.536 191 D N 1.671 122.042 120.400 -0.048 0.000 2.460 191 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 191 D C -1.884 174.384 176.300 -0.054 0.000 1.079 191 D CA -2.027 51.942 54.000 -0.051 0.000 0.864 191 D CB 1.270 42.044 40.800 -0.044 0.000 1.048 191 D HN 0.180 nan 8.370 nan 0.000 0.523 192 P HA 0.053 nan 4.420 nan 0.000 0.258 192 P C 0.159 177.438 177.300 -0.036 0.000 1.319 192 P CA 0.080 63.136 63.100 -0.073 0.000 0.785 192 P CB 0.656 32.296 31.700 -0.101 0.000 1.252 193 D N 0.303 120.688 120.400 -0.026 0.000 2.216 193 D HA -0.011 4.628 4.640 -0.000 0.000 0.208 193 D C 2.245 178.536 176.300 -0.016 0.000 0.960 193 D CA 1.043 55.034 54.000 -0.015 0.000 0.861 193 D CB -0.734 40.058 40.800 -0.015 0.000 0.985 193 D HN 0.207 nan 8.370 nan 0.000 0.493 194 G N 0.452 109.237 108.800 -0.024 0.000 2.534 194 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 194 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 194 G C 0.624 175.511 174.900 -0.022 0.000 1.128 194 G CA 0.170 45.255 45.100 -0.025 0.000 0.784 194 G HN 0.127 nan 8.290 nan 0.000 0.542 195 V N 2.171 122.070 119.914 -0.025 0.000 2.333 195 V HA 0.162 4.282 4.120 -0.000 0.000 0.274 195 V C 0.337 176.438 176.094 0.013 0.000 1.028 195 V CA -0.438 61.857 62.300 -0.009 0.000 0.851 195 V CB 1.317 33.114 31.823 -0.043 0.000 1.000 195 V HN 0.423 nan 8.190 nan 0.000 0.456 196 D N 2.503 122.942 120.400 0.065 0.000 2.363 196 D HA -0.085 4.555 4.640 -0.000 0.000 0.220 196 D C 0.256 176.612 176.300 0.093 0.000 0.994 196 D CA 0.609 54.657 54.000 0.080 0.000 0.890 196 D CB -0.018 40.856 40.800 0.122 0.000 0.906 196 D HN 0.422 nan 8.370 nan 0.000 0.530 197 F N 1.231 121.105 119.950 -0.127 0.000 2.449 197 F HA 0.263 4.789 4.527 -0.000 0.000 0.329 197 F C -0.249 175.418 175.800 -0.221 0.000 1.245 197 F CA -1.104 56.746 58.000 -0.250 0.000 1.193 197 F CB 0.924 39.578 39.000 -0.577 0.000 1.425 197 F HN -0.307 nan 8.300 nan 0.000 0.544 198 V N 4.878 124.665 119.914 -0.211 0.000 2.584 198 V HA -0.097 4.023 4.120 -0.000 0.000 0.303 198 V C 0.536 176.473 176.094 -0.261 0.000 1.035 198 V CA 0.874 63.017 62.300 -0.262 0.000 1.172 198 V CB 0.142 31.775 31.823 -0.315 0.000 0.896 198 V HN 0.415 nan 8.190 nan 0.000 0.486 199 I N 6.826 127.246 120.570 -0.250 0.000 2.871 199 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 199 I C -2.324 173.615 176.117 -0.297 0.000 1.390 199 I CA -1.455 59.734 61.300 -0.185 0.000 0.958 199 I CB 1.814 39.846 38.000 0.054 0.000 1.618 199 I HN 0.460 nan 8.210 nan 0.000 0.595 200 P HA 0.104 nan 4.420 nan 0.000 0.258 200 P C 0.080 177.229 177.300 -0.252 0.000 1.214 200 P CA 0.814 63.676 63.100 -0.397 0.000 0.872 200 P CB 0.670 32.098 31.700 -0.453 0.000 0.890 201 G N 2.617 111.329 108.800 -0.147 0.000 2.646 201 G HA2 0.156 4.116 3.960 -0.000 0.000 0.291 201 G HA3 0.156 4.116 3.960 -0.000 0.000 0.291 201 G C -0.923 173.990 174.900 0.023 0.000 1.445 201 G CA -0.858 44.225 45.100 -0.029 0.000 0.814 201 G HN 0.537 nan 8.290 nan 0.000 0.495 202 N N -0.218 118.559 118.700 0.129 0.000 2.226 202 N HA -0.098 4.642 4.740 -0.000 0.000 0.232 202 N C 0.416 175.943 175.510 0.027 0.000 1.255 202 N CA 0.847 53.960 53.050 0.104 0.000 0.855 202 N CB 0.601 39.133 38.487 0.075 0.000 1.095 202 N HN 0.602 nan 8.380 nan 0.000 0.444 203 D N 0.085 120.526 120.400 0.068 0.000 2.369 203 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 203 D C -0.013 176.292 176.300 0.008 0.000 1.077 203 D CA 0.138 54.164 54.000 0.044 0.000 0.842 203 D CB 0.349 41.198 40.800 0.082 0.000 0.947 203 D HN 0.471 nan 8.370 nan 0.000 0.509 204 D N 0.096 120.475 120.400 -0.034 0.000 4.892 204 D HA 0.349 4.988 4.640 -0.000 0.000 0.286 204 D C -1.081 175.158 176.300 -0.101 0.000 1.827 204 D CA 1.181 55.143 54.000 -0.063 0.000 1.031 204 D CB 0.280 41.041 40.800 -0.066 0.000 1.740 204 D HN 0.100 nan 8.370 nan 0.000 0.658 205 A N 1.025 123.766 122.820 -0.132 0.000 1.524 205 A HA -0.151 4.168 4.320 -0.000 0.000 0.196 205 A C 1.521 179.058 177.584 -0.078 0.000 1.263 205 A CA 0.601 52.561 52.037 -0.129 0.000 0.624 205 A CB -1.429 17.465 19.000 -0.177 0.000 1.151 205 A HN 0.453 nan 8.150 nan 0.000 0.179 206 I N 2.425 122.962 120.570 -0.055 0.000 2.113 206 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 206 I C 2.404 178.503 176.117 -0.031 0.000 1.057 206 I CA 2.596 63.875 61.300 -0.034 0.000 1.314 206 I CB -1.397 36.588 38.000 -0.026 0.000 1.022 206 I HN 0.926 nan 8.210 nan 0.000 0.408 207 R N 0.653 121.134 120.500 -0.032 0.000 2.159 207 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 207 R C 2.280 178.561 176.300 -0.032 0.000 1.131 207 R CA 1.560 57.646 56.100 -0.023 0.000 0.982 207 R CB -0.051 30.242 30.300 -0.012 0.000 0.868 207 R HN 0.456 nan 8.270 nan 0.000 0.453 208 A N 0.083 122.866 122.820 -0.061 0.000 1.850 208 A HA -0.053 4.266 4.320 -0.000 0.000 0.212 208 A C 2.194 179.732 177.584 -0.077 0.000 1.208 208 A CA 1.157 53.121 52.037 -0.123 0.000 0.609 208 A CB -0.792 18.093 19.000 -0.192 0.000 0.860 208 A HN 0.221 nan 8.150 nan 0.000 0.448 209 V N -0.255 119.637 119.914 -0.037 0.000 2.231 209 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 209 V C 2.676 178.811 176.094 0.069 0.000 1.054 209 V CA 3.021 65.344 62.300 0.038 0.000 1.015 209 V CB -2.573 29.268 31.823 0.030 0.000 0.638 209 V HN 0.715 nan 8.190 nan 0.000 0.444 210 T N -0.827 113.743 114.554 0.026 0.000 2.624 210 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 210 T C 2.066 176.782 174.700 0.026 0.000 1.041 210 T CA 2.075 64.183 62.100 0.014 0.000 1.159 210 T CB -0.816 68.047 68.868 -0.009 0.000 0.863 210 T HN 0.311 nan 8.240 nan 0.000 0.434 211 L N -0.562 120.677 121.223 0.028 0.000 2.021 211 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 211 L C 2.413 179.352 176.870 0.114 0.000 1.074 211 L CA 2.192 57.054 54.840 0.038 0.000 0.760 211 L CB -1.211 40.855 42.059 0.010 0.000 0.889 211 L HN 0.390 nan 8.230 nan 0.000 0.433 212 Y N -0.710 119.580 120.300 -0.017 0.000 2.517 212 Y HA 0.006 4.556 4.550 -0.000 0.000 0.281 212 Y C 2.359 178.291 175.900 0.053 0.000 1.125 212 Y CA 0.201 58.325 58.100 0.040 0.000 1.283 212 Y CB 0.096 38.632 38.460 0.127 0.000 1.042 212 Y HN 0.079 nan 8.280 nan 0.000 0.547 213 L N -1.278 120.017 121.223 0.119 0.000 1.937 213 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 213 L C 2.499 179.308 176.870 -0.101 0.000 1.077 213 L CA 1.763 56.632 54.840 0.049 0.000 0.758 213 L CB -1.138 40.945 42.059 0.040 0.000 0.888 213 L HN 0.258 nan 8.230 nan 0.000 0.433 214 G N -1.255 107.485 108.800 -0.101 0.000 2.509 214 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 214 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 214 G C 1.629 176.438 174.900 -0.151 0.000 1.124 214 G CA 0.742 45.759 45.100 -0.138 0.000 0.776 214 G HN 0.509 nan 8.290 nan 0.000 0.547 215 A N 1.022 123.745 122.820 -0.162 0.000 1.842 215 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 215 A C 2.758 180.187 177.584 -0.259 0.000 1.206 215 A CA 3.099 55.015 52.037 -0.202 0.000 0.630 215 A CB -1.154 17.687 19.000 -0.264 0.000 0.839 215 A HN 0.851 nan 8.150 nan 0.000 0.447 216 V N -1.695 117.973 119.914 -0.409 0.000 2.324 216 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 216 V C 2.689 178.666 176.094 -0.195 0.000 1.060 216 V CA 2.130 64.214 62.300 -0.359 0.000 1.042 216 V CB -2.022 29.433 31.823 -0.614 0.000 0.650 216 V HN 0.715 nan 8.190 nan 0.000 0.450 217 A N 1.012 123.728 122.820 -0.174 0.000 1.971 217 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 217 A C 2.498 180.023 177.584 -0.098 0.000 1.182 217 A CA 3.359 55.322 52.037 -0.124 0.000 0.649 217 A CB -1.247 17.642 19.000 -0.184 0.000 0.818 217 A HN 1.097 nan 8.150 nan 0.000 0.458 218 A N -0.242 122.516 122.820 -0.103 0.000 1.849 218 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 218 A C 2.497 180.048 177.584 -0.056 0.000 1.225 218 A CA 3.519 55.511 52.037 -0.075 0.000 0.653 218 A CB -1.846 17.112 19.000 -0.070 0.000 0.844 218 A HN 1.103 nan 8.150 nan 0.000 0.453 219 T N -1.969 112.556 114.554 -0.049 0.000 2.802 219 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 219 T C 1.614 176.295 174.700 -0.031 0.000 1.062 219 T CA 1.786 63.869 62.100 -0.028 0.000 1.133 219 T CB -0.998 67.862 68.868 -0.012 0.000 0.852 219 T HN 0.144 nan 8.240 nan 0.000 0.485 220 V N 3.102 122.992 119.914 -0.041 0.000 2.270 220 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 220 V C 3.030 179.104 176.094 -0.034 0.000 1.043 220 V CA 2.087 64.368 62.300 -0.031 0.000 1.014 220 V CB -0.713 31.110 31.823 -0.001 0.000 0.645 220 V HN 0.633 nan 8.190 nan 0.000 0.447 221 R N 0.539 121.013 120.500 -0.044 0.000 2.115 221 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 221 R C 1.746 178.024 176.300 -0.036 0.000 1.100 221 R CA 1.278 57.350 56.100 -0.046 0.000 0.980 221 R CB -0.500 29.765 30.300 -0.059 0.000 0.875 221 R HN 0.428 nan 8.270 nan 0.000 0.445 222 E N 1.018 121.198 120.200 -0.033 0.000 2.427 222 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 222 E C 1.931 178.520 176.600 -0.018 0.000 1.028 222 E CA 0.942 57.327 56.400 -0.025 0.000 0.864 222 E CB 0.072 29.758 29.700 -0.023 0.000 0.813 222 E HN 0.604 nan 8.360 nan 0.000 0.514 223 G N 2.657 111.446 108.800 -0.020 0.000 2.424 223 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 223 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 223 G C 0.986 175.878 174.900 -0.014 0.000 1.202 223 G CA -0.010 45.081 45.100 -0.015 0.000 0.793 223 G HN 0.266 nan 8.290 nan 0.000 0.534 224 R N 1.193 121.682 120.500 -0.018 0.000 2.606 224 R HA 0.414 4.754 4.340 -0.000 0.000 0.276 224 R C 0.003 176.294 176.300 -0.014 0.000 1.416 224 R CA 0.267 56.358 56.100 -0.016 0.000 1.064 224 R CB -0.571 29.718 30.300 -0.019 0.000 1.117 224 R HN 0.108 nan 8.270 nan 0.000 0.543 225 S N 0.000 115.694 115.700 -0.011 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 225 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517