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 1szx_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAFVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGFGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.424 176.600 -0.294 0.000 0.988 1 K CA 0.000 56.162 56.287 -0.209 0.000 0.838 1 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 2 H N 0.971 120.042 119.070 0.001 0.000 2.483 2 H HA 0.467 5.023 4.556 0.000 0.000 0.338 2 H C 0.129 175.425 175.328 -0.053 0.000 1.152 2 H CA -0.249 55.793 56.048 -0.011 0.000 1.264 2 H CB 1.848 31.557 29.762 -0.089 0.000 1.510 2 H HN 0.662 nan 8.280 nan 0.000 0.530 3 S N 1.630 117.394 115.700 0.106 0.000 2.570 3 S HA 0.311 4.781 4.470 0.000 0.000 0.286 3 S C -0.678 173.943 174.600 0.036 0.000 1.099 3 S CA -1.052 57.170 58.200 0.037 0.000 0.913 3 S CB 2.007 65.235 63.200 0.046 0.000 1.085 3 S HN 0.376 nan 8.310 nan 0.000 0.480 4 L N 3.716 124.906 121.223 -0.054 0.000 2.433 4 L HA 0.419 4.759 4.340 0.000 0.000 0.275 4 L C -2.123 174.752 176.870 0.009 0.000 1.128 4 L CA -1.177 53.577 54.840 -0.144 0.000 0.875 4 L CB -0.079 41.826 42.059 -0.257 0.000 1.171 4 L HN 0.573 nan 8.230 nan 0.000 0.463 5 P HA 0.165 nan 4.420 nan 0.000 0.280 5 P C -0.997 176.417 177.300 0.189 0.000 1.244 5 P CA -0.477 62.732 63.100 0.181 0.000 0.784 5 P CB 0.830 32.693 31.700 0.273 0.000 0.913 6 D N 1.739 122.179 120.400 0.066 0.000 2.382 6 D HA 0.111 4.752 4.640 0.000 0.000 0.240 6 D C 0.498 176.661 176.300 -0.228 0.000 1.146 6 D CA 0.057 54.016 54.000 -0.068 0.000 0.897 6 D CB 0.470 41.214 40.800 -0.094 0.000 1.197 6 D HN 0.148 nan 8.370 nan 0.000 0.432 7 L N 2.645 123.541 121.223 -0.545 0.000 2.436 7 L HA 0.187 4.527 4.340 0.000 0.000 0.265 7 L C -1.281 175.209 176.870 -0.634 0.000 1.168 7 L CA -1.321 53.084 54.840 -0.727 0.000 0.815 7 L CB -0.307 41.153 42.059 -0.999 0.000 1.109 7 L HN 0.220 nan 8.230 nan 0.000 0.462 8 P HA 0.084 nan 4.420 nan 0.000 0.249 8 P C -1.184 175.893 177.300 -0.371 0.000 1.241 8 P CA 0.603 63.435 63.100 -0.446 0.000 0.781 8 P CB 0.038 31.596 31.700 -0.236 0.000 1.088 9 Y N -4.816 115.417 120.300 -0.113 0.000 2.750 9 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 9 Y C -0.697 175.095 175.900 -0.180 0.000 1.252 9 Y CA -1.688 56.346 58.100 -0.109 0.000 1.064 9 Y CB 0.267 38.691 38.460 -0.061 0.000 1.321 9 Y HN -0.377 nan 8.280 nan 0.000 0.451 10 D N 0.335 120.796 120.400 0.101 0.000 2.344 10 D HA 0.053 4.693 4.640 0.000 0.000 0.244 10 D C 0.383 176.732 176.300 0.082 0.000 1.134 10 D CA 0.066 54.030 54.000 -0.059 0.000 0.930 10 D CB 0.772 41.543 40.800 -0.048 0.000 1.175 10 D HN 0.655 nan 8.370 nan 0.000 0.437 11 Y N 0.573 120.899 120.300 0.044 0.000 2.298 11 Y HA -0.088 4.462 4.550 0.001 0.000 0.287 11 Y C 2.368 178.299 175.900 0.052 0.000 1.164 11 Y CA 1.079 59.207 58.100 0.048 0.000 1.229 11 Y CB -0.438 38.036 38.460 0.024 0.000 0.977 11 Y HN 0.488 nan 8.280 nan 0.000 0.538 12 G N -1.530 107.378 108.800 0.181 0.000 3.088 12 G HA2 0.226 4.187 3.960 0.000 0.000 0.217 12 G HA3 0.226 4.187 3.960 0.000 0.000 0.217 12 G C 1.702 176.629 174.900 0.046 0.000 1.159 12 G CA 0.375 45.535 45.100 0.101 0.000 0.760 12 G HN 0.392 nan 8.290 nan 0.000 0.550 13 A N 0.541 123.381 122.820 0.032 0.000 2.131 13 A HA 0.125 4.445 4.320 0.000 0.000 0.220 13 A C 1.915 179.438 177.584 -0.102 0.000 1.158 13 A CA 0.696 52.710 52.037 -0.038 0.000 0.665 13 A CB -0.194 18.782 19.000 -0.041 0.000 0.795 13 A HN 0.385 nan 8.150 nan 0.000 0.460 14 L N -0.243 120.927 121.223 -0.088 0.000 2.667 14 L HA 0.144 4.484 4.340 0.000 0.000 0.232 14 L C -0.052 176.841 176.870 0.040 0.000 1.138 14 L CA -0.409 54.407 54.840 -0.040 0.000 0.921 14 L CB -0.166 41.851 42.059 -0.069 0.000 1.180 14 L HN 0.231 nan 8.230 nan 0.000 0.487 15 E N 2.374 122.570 120.200 -0.007 0.000 2.398 15 E HA 0.040 4.390 4.350 0.000 0.000 0.263 15 E C -1.439 175.040 176.600 -0.202 0.000 1.046 15 E CA -0.974 55.387 56.400 -0.065 0.000 0.908 15 E CB 0.911 30.588 29.700 -0.039 0.000 0.963 15 E HN 0.050 nan 8.360 nan 0.000 0.431 16 P HA 0.017 nan 4.420 nan 0.000 0.261 16 P C 0.662 177.847 177.300 -0.190 0.000 1.268 16 P CA 0.423 63.370 63.100 -0.255 0.000 0.833 16 P CB 0.322 31.889 31.700 -0.223 0.000 1.231 17 H N 1.182 120.314 119.070 0.104 0.000 2.289 17 H HA 0.017 4.573 4.556 0.000 0.000 0.296 17 H C 1.035 176.523 175.328 0.267 0.000 1.091 17 H CA 1.036 57.181 56.048 0.163 0.000 1.274 17 H CB -0.248 29.556 29.762 0.070 0.000 1.364 17 H HN 0.234 nan 8.280 nan 0.000 0.490 18 I N 2.621 123.363 120.570 0.288 0.000 2.468 18 I HA 0.055 4.225 4.170 0.000 0.000 0.284 18 I C -0.267 175.959 176.117 0.180 0.000 1.038 18 I CA -0.980 60.505 61.300 0.307 0.000 1.083 18 I CB 1.682 39.880 38.000 0.331 0.000 1.223 18 I HN 0.132 nan 8.210 nan 0.000 0.443 19 N N 5.121 123.901 118.700 0.133 0.000 2.354 19 N HA 0.197 4.937 4.740 0.000 0.000 0.246 19 N C 0.983 176.549 175.510 0.094 0.000 1.285 19 N CA -0.018 53.076 53.050 0.073 0.000 0.925 19 N CB 0.836 39.334 38.487 0.017 0.000 1.174 19 N HN 0.626 nan 8.380 nan 0.000 0.478 20 A N -0.261 122.603 122.820 0.074 0.000 1.972 20 A HA -0.220 4.101 4.320 0.000 0.000 0.219 20 A C 2.061 179.657 177.584 0.019 0.000 1.169 20 A CA 1.517 53.606 52.037 0.088 0.000 0.635 20 A CB -0.971 18.089 19.000 0.099 0.000 0.810 20 A HN 0.863 nan 8.150 nan 0.000 0.446 21 Q N -0.630 119.177 119.800 0.011 0.000 2.119 21 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 21 Q C 1.845 177.847 176.000 0.004 0.000 0.972 21 Q CA 1.341 57.133 55.803 -0.018 0.000 0.847 21 Q CB -0.128 28.607 28.738 -0.006 0.000 0.903 21 Q HN 0.593 nan 8.270 nan 0.000 0.433 22 I N 0.486 121.095 120.570 0.064 0.000 2.202 22 I HA -0.260 3.911 4.170 0.000 0.000 0.242 22 I C 2.314 178.550 176.117 0.199 0.000 1.091 22 I CA 1.121 62.497 61.300 0.127 0.000 1.368 22 I CB -1.071 37.031 38.000 0.171 0.000 1.058 22 I HN 0.362 nan 8.210 nan 0.000 0.410 23 M N 0.024 119.741 119.600 0.194 0.000 2.080 23 M HA -0.243 4.237 4.480 0.000 0.000 0.260 23 M C 2.253 178.555 176.300 0.003 0.000 1.068 23 M CA 1.620 57.053 55.300 0.221 0.000 1.109 23 M CB -1.418 31.331 32.600 0.250 0.000 1.342 23 M HN 0.356 nan 8.290 nan 0.000 0.405 24 Q N 0.271 119.851 119.800 -0.366 0.000 2.050 24 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 24 Q C 2.157 177.999 176.000 -0.263 0.000 0.980 24 Q CA 1.272 56.550 55.803 -0.875 0.000 0.840 24 Q CB 0.014 28.145 28.738 -1.011 0.000 0.898 24 Q HN 0.483 nan 8.270 nan 0.000 0.424 25 L N -0.810 120.369 121.223 -0.072 0.000 2.027 25 L HA -0.198 4.143 4.340 0.000 0.000 0.206 25 L C 2.504 179.526 176.870 0.254 0.000 1.074 25 L CA 1.488 56.358 54.840 0.050 0.000 0.745 25 L CB -0.652 41.454 42.059 0.079 0.000 0.898 25 L HN 0.430 nan 8.230 nan 0.000 0.433 26 H N -1.410 117.812 119.070 0.253 0.000 2.319 26 H HA -0.274 4.283 4.556 0.001 0.000 0.299 26 H C 2.408 178.015 175.328 0.465 0.000 1.092 26 H CA 1.952 58.251 56.048 0.419 0.000 1.302 26 H CB 0.258 30.390 29.762 0.615 0.000 1.373 26 H HN 0.336 nan 8.280 nan 0.000 0.497 27 H N -0.209 119.030 119.070 0.282 0.000 2.276 27 H HA -0.083 4.474 4.556 0.000 0.000 0.307 27 H C 2.589 177.975 175.328 0.096 0.000 1.061 27 H CA 2.187 58.296 56.048 0.103 0.000 1.336 27 H CB -0.352 29.270 29.762 -0.233 0.000 1.396 27 H HN 0.293 nan 8.280 nan 0.000 0.503 28 S N -0.407 115.317 115.700 0.041 0.000 2.447 28 S HA -0.062 4.408 4.470 0.000 0.000 0.233 28 S C 1.523 176.061 174.600 -0.104 0.000 1.006 28 S CA 0.837 59.008 58.200 -0.049 0.000 0.957 28 S CB 0.066 63.288 63.200 0.035 0.000 0.773 28 S HN 0.281 nan 8.310 nan 0.000 0.507 29 K N 0.511 120.850 120.400 -0.101 0.000 2.313 29 K HA 0.284 4.604 4.320 0.000 0.000 0.215 29 K C 2.130 178.535 176.600 -0.325 0.000 1.109 29 K CA 0.786 56.940 56.287 -0.222 0.000 0.895 29 K CB -1.169 31.156 32.500 -0.292 0.000 1.234 29 K HN 0.390 nan 8.250 nan 0.000 0.463 30 H N 0.719 119.642 119.070 -0.245 0.000 2.270 30 H HA -0.127 4.429 4.556 0.000 0.000 0.299 30 H C 2.248 177.192 175.328 -0.639 0.000 1.077 30 H CA 1.882 57.629 56.048 -0.502 0.000 1.294 30 H CB -0.221 29.265 29.762 -0.461 0.000 1.371 30 H HN 0.269 nan 8.280 nan 0.000 0.491 31 H N 1.041 119.992 119.070 -0.199 0.000 2.353 31 H HA -0.011 4.545 4.556 0.000 0.000 0.300 31 H C 2.192 177.462 175.328 -0.096 0.000 1.090 31 H CA 1.423 57.447 56.048 -0.040 0.000 1.327 31 H CB -0.346 29.573 29.762 0.262 0.000 1.383 31 H HN 0.352 nan 8.280 nan 0.000 0.508 32 A N 0.731 123.501 122.820 -0.082 0.000 1.978 32 A HA -0.090 4.231 4.320 0.000 0.000 0.220 32 A C 2.707 180.225 177.584 -0.110 0.000 1.170 32 A CA 1.911 53.859 52.037 -0.148 0.000 0.636 32 A CB -1.053 17.840 19.000 -0.178 0.000 0.810 32 A HN 0.553 nan 8.150 nan 0.000 0.448 33 A N -1.132 121.568 122.820 -0.199 0.000 1.930 33 A HA 0.044 4.364 4.320 0.000 0.000 0.217 33 A C 2.008 179.550 177.584 -0.070 0.000 1.175 33 A CA 1.197 53.118 52.037 -0.192 0.000 0.627 33 A CB -0.720 18.087 19.000 -0.322 0.000 0.815 33 A HN 0.534 nan 8.150 nan 0.000 0.443 34 F N -0.242 119.718 119.950 0.017 0.000 2.102 34 F HA -0.189 4.338 4.527 0.001 0.000 0.298 34 F C 2.450 178.245 175.800 -0.009 0.000 1.105 34 F CA 1.043 59.051 58.000 0.014 0.000 1.239 34 F CB -0.348 38.643 39.000 -0.014 0.000 0.991 34 F HN 0.034 nan 8.300 nan 0.000 0.474 35 V N 0.374 120.382 119.914 0.156 0.000 2.255 35 V HA -0.363 3.757 4.120 0.000 0.000 0.247 35 V C 2.020 178.112 176.094 -0.003 0.000 1.051 35 V CA 2.386 64.654 62.300 -0.053 0.000 1.018 35 V CB -0.797 30.948 31.823 -0.131 0.000 0.641 35 V HN 0.337 nan 8.190 nan 0.000 0.445 36 N N 0.512 119.217 118.700 0.008 0.000 2.120 36 N HA -0.161 4.579 4.740 0.000 0.000 0.188 36 N C 1.630 177.171 175.510 0.052 0.000 1.024 36 N CA 2.010 55.071 53.050 0.018 0.000 0.852 36 N CB -0.423 38.063 38.487 -0.002 0.000 1.003 36 N HN 0.595 nan 8.380 nan 0.000 0.424 37 N N -0.699 118.049 118.700 0.081 0.000 2.244 37 N HA -0.122 4.619 4.740 0.000 0.000 0.183 37 N C 1.425 177.008 175.510 0.122 0.000 1.016 37 N CA 0.518 53.636 53.050 0.114 0.000 0.866 37 N CB -0.036 38.552 38.487 0.170 0.000 0.980 37 N HN 0.170 nan 8.380 nan 0.000 0.430 38 L N 1.526 122.816 121.223 0.110 0.000 2.027 38 L HA -0.077 4.264 4.340 0.000 0.000 0.206 38 L C 1.584 178.522 176.870 0.113 0.000 1.074 38 L CA 1.695 56.584 54.840 0.082 0.000 0.745 38 L CB -0.695 41.356 42.059 -0.013 0.000 0.898 38 L HN 0.125 nan 8.230 nan 0.000 0.433 39 N N -0.336 118.435 118.700 0.119 0.000 2.084 39 N HA -0.156 4.585 4.740 0.000 0.000 0.190 39 N C 1.899 177.468 175.510 0.098 0.000 1.030 39 N CA 1.807 54.935 53.050 0.131 0.000 0.849 39 N CB -0.503 38.038 38.487 0.089 0.000 1.012 39 N HN 0.304 nan 8.380 nan 0.000 0.423 40 V N 1.223 121.186 119.914 0.081 0.000 2.295 40 V HA -0.203 3.917 4.120 0.000 0.000 0.246 40 V C 2.262 178.409 176.094 0.089 0.000 1.049 40 V CA 1.814 64.157 62.300 0.072 0.000 1.024 40 V CB -0.990 30.869 31.823 0.060 0.000 0.648 40 V HN 0.343 nan 8.190 nan 0.000 0.447 41 T N -0.642 113.975 114.554 0.106 0.000 2.746 41 T HA -0.199 4.152 4.350 0.000 0.000 0.267 41 T C 1.829 176.624 174.700 0.158 0.000 1.039 41 T CA 1.610 63.787 62.100 0.128 0.000 1.142 41 T CB -0.226 68.722 68.868 0.134 0.000 0.866 41 T HN 0.572 nan 8.240 nan 0.000 0.444 42 E N 0.864 121.150 120.200 0.143 0.000 2.058 42 E HA -0.164 4.186 4.350 0.000 0.000 0.194 42 E C 2.378 179.072 176.600 0.156 0.000 0.997 42 E CA 1.129 57.620 56.400 0.152 0.000 0.801 42 E CB -0.086 29.701 29.700 0.145 0.000 0.746 42 E HN 0.594 nan 8.360 nan 0.000 0.450 43 E N 0.622 120.891 120.200 0.115 0.000 2.110 43 E HA -0.191 4.160 4.350 0.000 0.000 0.193 43 E C 1.996 178.650 176.600 0.091 0.000 0.988 43 E CA 0.917 57.370 56.400 0.089 0.000 0.804 43 E CB 0.002 29.739 29.700 0.062 0.000 0.745 43 E HN 0.137 nan 8.360 nan 0.000 0.458 44 K N -0.113 120.345 120.400 0.097 0.000 2.148 44 K HA -0.161 4.159 4.320 0.000 0.000 0.204 44 K C 1.946 178.587 176.600 0.069 0.000 1.050 44 K CA 0.935 57.264 56.287 0.070 0.000 0.942 44 K CB -0.138 32.403 32.500 0.068 0.000 0.724 44 K HN 0.139 nan 8.250 nan 0.000 0.446 45 Y N 1.575 121.896 120.300 0.035 0.000 2.314 45 Y HA -0.210 4.340 4.550 0.000 0.000 0.293 45 Y C 2.468 178.385 175.900 0.028 0.000 1.129 45 Y CA 1.346 59.466 58.100 0.033 0.000 1.201 45 Y CB 0.067 38.551 38.460 0.040 0.000 0.999 45 Y HN 0.029 nan 8.280 nan 0.000 0.541 46 Q N 0.698 120.616 119.800 0.197 0.000 2.124 46 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 46 Q C 1.857 177.886 176.000 0.048 0.000 0.977 46 Q CA 2.193 58.073 55.803 0.128 0.000 0.850 46 Q CB -0.123 28.674 28.738 0.098 0.000 0.901 46 Q HN 0.585 nan 8.270 nan 0.000 0.429 47 E N -0.724 119.488 120.200 0.020 0.000 2.107 47 E HA -0.098 4.252 4.350 0.000 0.000 0.191 47 E C 1.837 178.409 176.600 -0.046 0.000 0.982 47 E CA 0.770 57.165 56.400 -0.007 0.000 0.809 47 E CB -0.137 29.561 29.700 -0.004 0.000 0.756 47 E HN 0.448 nan 8.360 nan 0.000 0.459 48 A N 1.374 124.132 122.820 -0.104 0.000 1.929 48 A HA -0.117 4.204 4.320 0.000 0.000 0.216 48 A C 2.151 179.640 177.584 -0.158 0.000 1.176 48 A CA 0.706 52.642 52.037 -0.168 0.000 0.628 48 A CB -0.393 18.424 19.000 -0.304 0.000 0.816 48 A HN 0.167 nan 8.150 nan 0.000 0.444 49 L N -0.068 121.067 121.223 -0.147 0.000 2.017 49 L HA -0.067 4.274 4.340 0.000 0.000 0.208 49 L C 2.729 179.591 176.870 -0.013 0.000 1.073 49 L CA 2.152 56.963 54.840 -0.049 0.000 0.745 49 L CB -0.881 41.224 42.059 0.076 0.000 0.894 49 L HN 0.351 nan 8.230 nan 0.000 0.432 50 A N -0.840 121.978 122.820 -0.004 0.000 1.940 50 A HA -0.227 4.093 4.320 0.000 0.000 0.219 50 A C 2.175 179.753 177.584 -0.009 0.000 1.176 50 A CA 1.901 53.939 52.037 0.002 0.000 0.631 50 A CB -0.490 18.514 19.000 0.006 0.000 0.814 50 A HN 0.517 nan 8.150 nan 0.000 0.446 51 K N -1.109 119.277 120.400 -0.023 0.000 2.458 51 K HA 0.240 4.560 4.320 0.000 0.000 0.194 51 K C 0.932 177.515 176.600 -0.028 0.000 1.024 51 K CA 0.383 56.656 56.287 -0.023 0.000 1.108 51 K CB -0.092 32.391 32.500 -0.028 0.000 0.846 51 K HN 0.597 nan 8.250 nan 0.000 0.518 52 G N 2.739 111.521 108.800 -0.031 0.000 2.258 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.274 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.274 52 G C -0.452 174.424 174.900 -0.040 0.000 1.021 52 G CA 0.440 45.523 45.100 -0.028 0.000 0.798 52 G HN 0.379 nan 8.290 nan 0.000 0.507 53 D N 0.069 120.431 120.400 -0.063 0.000 2.422 53 D HA 0.411 5.052 4.640 0.000 0.000 0.227 53 D C 1.607 177.857 176.300 -0.084 0.000 1.190 53 D CA -0.202 53.759 54.000 -0.065 0.000 0.905 53 D CB 0.938 41.696 40.800 -0.069 0.000 1.034 53 D HN 0.015 nan 8.370 nan 0.000 0.507 54 V N 3.219 123.101 119.914 -0.052 0.000 2.427 54 V HA -0.179 3.941 4.120 0.000 0.000 0.248 54 V C 2.452 178.524 176.094 -0.037 0.000 1.051 54 V CA 1.503 63.779 62.300 -0.040 0.000 1.048 54 V CB -0.539 31.277 31.823 -0.012 0.000 0.666 54 V HN 0.532 nan 8.190 nan 0.000 0.456 55 T N 0.439 114.974 114.554 -0.031 0.000 2.788 55 T HA -0.142 4.208 4.350 0.000 0.000 0.268 55 T C 2.030 176.710 174.700 -0.032 0.000 1.044 55 T CA 1.679 63.767 62.100 -0.021 0.000 1.139 55 T CB -0.298 68.561 68.868 -0.016 0.000 0.867 55 T HN 0.575 nan 8.240 nan 0.000 0.454 56 A N 0.889 123.673 122.820 -0.059 0.000 1.897 56 A HA -0.073 4.247 4.320 0.000 0.000 0.215 56 A C 2.247 179.760 177.584 -0.118 0.000 1.181 56 A CA 1.259 53.251 52.037 -0.076 0.000 0.620 56 A CB -0.555 18.390 19.000 -0.092 0.000 0.821 56 A HN 0.491 nan 8.150 nan 0.000 0.443 57 Q N -0.392 119.289 119.800 -0.199 0.000 2.030 57 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 57 Q C 2.010 178.016 176.000 0.009 0.000 0.986 57 Q CA 1.858 57.474 55.803 -0.313 0.000 0.843 57 Q CB -0.336 28.213 28.738 -0.315 0.000 0.904 57 Q HN 0.735 nan 8.270 nan 0.000 0.420 58 I N 0.231 120.817 120.570 0.027 0.000 2.226 58 I HA -0.265 3.906 4.170 0.000 0.000 0.245 58 I C 2.286 178.440 176.117 0.061 0.000 1.100 58 I CA 0.887 62.227 61.300 0.066 0.000 1.374 58 I CB -0.338 37.687 38.000 0.042 0.000 1.057 58 I HN 0.181 nan 8.210 nan 0.000 0.413 59 A N 0.483 123.322 122.820 0.032 0.000 2.070 59 A HA -0.095 4.225 4.320 0.000 0.000 0.220 59 A C 2.174 179.791 177.584 0.054 0.000 1.159 59 A CA 1.221 53.277 52.037 0.033 0.000 0.656 59 A CB -0.611 18.397 19.000 0.013 0.000 0.800 59 A HN 0.439 nan 8.150 nan 0.000 0.453 60 L N -0.984 120.285 121.223 0.078 0.000 2.509 60 L HA -0.064 4.276 4.340 0.000 0.000 0.222 60 L C 2.476 179.446 176.870 0.167 0.000 1.123 60 L CA 0.248 55.164 54.840 0.126 0.000 0.856 60 L CB -0.320 41.835 42.059 0.160 0.000 0.985 60 L HN 0.454 nan 8.230 nan 0.000 0.456 61 Q N 0.386 120.282 119.800 0.160 0.000 2.096 61 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 61 Q C -0.405 175.662 176.000 0.111 0.000 0.982 61 Q CA 1.540 57.425 55.803 0.138 0.000 0.850 61 Q CB -0.997 27.811 28.738 0.116 0.000 0.901 61 Q HN 0.451 nan 8.270 nan 0.000 0.422 62 P HA -0.152 nan 4.420 nan 0.000 0.215 62 P C 0.937 178.325 177.300 0.147 0.000 1.157 62 P CA 1.837 65.000 63.100 0.105 0.000 0.863 62 P CB -0.099 31.640 31.700 0.064 0.000 0.787 63 A N -0.182 122.717 122.820 0.131 0.000 1.933 63 A HA -0.154 4.166 4.320 0.000 0.000 0.218 63 A C 2.147 179.847 177.584 0.194 0.000 1.175 63 A CA 1.164 53.304 52.037 0.172 0.000 0.628 63 A CB -1.655 17.424 19.000 0.132 0.000 0.814 63 A HN 0.120 nan 8.150 nan 0.000 0.444 64 L N -0.014 121.294 121.223 0.143 0.000 2.017 64 L HA -0.162 4.178 4.340 0.000 0.000 0.208 64 L C 2.286 179.197 176.870 0.068 0.000 1.073 64 L CA 2.725 57.621 54.840 0.093 0.000 0.745 64 L CB -0.880 41.211 42.059 0.054 0.000 0.894 64 L HN 0.566 nan 8.230 nan 0.000 0.432 65 K N -1.156 119.295 120.400 0.085 0.000 2.057 65 K HA -0.243 4.077 4.320 0.000 0.000 0.206 65 K C 2.226 178.870 176.600 0.073 0.000 1.050 65 K CA 1.503 57.824 56.287 0.057 0.000 0.935 65 K CB -0.351 32.192 32.500 0.072 0.000 0.715 65 K HN 0.217 nan 8.250 nan 0.000 0.439 66 F N 1.712 121.673 119.950 0.019 0.000 2.113 66 F HA -0.129 4.398 4.527 0.000 0.000 0.297 66 F C 1.433 177.193 175.800 -0.067 0.000 1.103 66 F CA 2.013 60.031 58.000 0.030 0.000 1.248 66 F CB -0.095 38.979 39.000 0.124 0.000 0.999 66 F HN 0.145 nan 8.300 nan 0.000 0.475 67 N N -0.494 118.295 118.700 0.148 0.000 2.333 67 N HA 0.030 4.770 4.740 0.000 0.000 0.178 67 N C 2.018 177.463 175.510 -0.108 0.000 1.018 67 N CA 0.786 53.870 53.050 0.056 0.000 0.882 67 N CB -0.520 38.120 38.487 0.256 0.000 0.984 67 N HN 0.365 nan 8.380 nan 0.000 0.434 68 G N 0.338 109.095 108.800 -0.072 0.000 2.404 68 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 68 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 68 G C 1.546 176.339 174.900 -0.179 0.000 1.174 68 G CA 0.865 45.903 45.100 -0.103 0.000 0.780 68 G HN 0.369 nan 8.290 nan 0.000 0.537 69 G N 0.742 109.406 108.800 -0.226 0.000 2.422 69 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 69 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 69 G C 1.769 176.397 174.900 -0.454 0.000 1.146 69 G CA 1.348 46.271 45.100 -0.294 0.000 0.769 69 G HN 0.594 nan 8.290 nan 0.000 0.547 70 G N -0.046 108.310 108.800 -0.739 0.000 2.418 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 70 G C 1.627 176.117 174.900 -0.684 0.000 1.158 70 G CA 1.422 45.751 45.100 -1.285 0.000 0.771 70 G HN 0.544 nan 8.290 nan 0.000 0.545 71 H N 0.738 119.528 119.070 -0.465 0.000 2.326 71 H HA 0.122 4.678 4.556 0.000 0.000 0.301 71 H C 2.491 177.737 175.328 -0.136 0.000 1.081 71 H CA 1.256 57.218 56.048 -0.142 0.000 1.334 71 H CB -0.297 29.448 29.762 -0.029 0.000 1.385 71 H HN 0.326 nan 8.280 nan 0.000 0.504 72 I N 0.320 120.715 120.570 -0.292 0.000 2.142 72 I HA -0.322 3.848 4.170 0.000 0.000 0.240 72 I C 2.074 178.028 176.117 -0.272 0.000 1.078 72 I CA 1.384 62.495 61.300 -0.316 0.000 1.343 72 I CB -0.335 37.502 38.000 -0.272 0.000 1.046 72 I HN 0.322 nan 8.210 nan 0.000 0.405 73 N N 0.378 118.883 118.700 -0.326 0.000 2.043 73 N HA -0.211 4.529 4.740 0.000 0.000 0.193 73 N C 1.851 177.157 175.510 -0.339 0.000 1.037 73 N CA 1.739 54.562 53.050 -0.378 0.000 0.851 73 N CB -0.797 37.157 38.487 -0.888 0.000 1.027 73 N HN 0.464 nan 8.380 nan 0.000 0.422 74 H N 0.155 118.960 119.070 -0.441 0.000 2.428 74 H HA 0.167 4.724 4.556 0.000 0.000 0.296 74 H C 2.135 177.063 175.328 -0.667 0.000 1.062 74 H CA 1.018 56.672 56.048 -0.656 0.000 1.350 74 H CB -0.106 29.193 29.762 -0.772 0.000 1.403 74 H HN 0.113 nan 8.280 nan 0.000 0.533 75 S N -0.040 115.584 115.700 -0.126 0.000 2.368 75 S HA -0.114 4.356 4.470 0.000 0.000 0.225 75 S C 2.140 176.765 174.600 0.042 0.000 1.030 75 S CA 1.187 59.461 58.200 0.125 0.000 0.999 75 S CB -0.157 63.066 63.200 0.038 0.000 0.844 75 S HN 0.320 nan 8.310 nan 0.000 0.459 76 I N 0.155 120.719 120.570 -0.010 0.000 2.233 76 I HA -0.134 4.036 4.170 0.000 0.000 0.243 76 I C 2.107 178.282 176.117 0.097 0.000 1.093 76 I CA 0.980 62.331 61.300 0.085 0.000 1.380 76 I CB -0.373 37.734 38.000 0.179 0.000 1.067 76 I HN 0.194 nan 8.210 nan 0.000 0.413 77 F N 1.283 121.101 119.950 -0.219 0.000 2.120 77 F HA -0.253 4.274 4.527 0.000 0.000 0.300 77 F C 2.101 177.847 175.800 -0.090 0.000 1.095 77 F CA 1.447 59.277 58.000 -0.283 0.000 1.249 77 F CB -0.707 37.944 39.000 -0.582 0.000 0.995 77 F HN 0.061 nan 8.300 nan 0.000 0.480 78 W N 0.009 121.379 121.300 0.117 0.000 2.363 78 W HA -0.218 4.442 4.660 0.000 0.000 0.296 78 W C 2.658 179.198 176.519 0.035 0.000 1.212 78 W CA 1.210 58.583 57.345 0.046 0.000 1.260 78 W CB -1.192 28.327 29.460 0.098 0.000 1.131 78 W HN 0.100 nan 8.180 nan 0.000 0.530 79 T N -2.694 112.000 114.554 0.233 0.000 3.055 79 T HA -0.066 4.284 4.350 0.000 0.000 0.265 79 T C 1.116 175.868 174.700 0.087 0.000 1.111 79 T CA 1.213 63.405 62.100 0.154 0.000 1.118 79 T CB -0.704 68.241 68.868 0.129 0.000 0.909 79 T HN 0.263 nan 8.240 nan 0.000 0.501 80 N N 0.400 119.112 118.700 0.021 0.000 2.494 80 N HA 0.224 4.964 4.740 0.000 0.000 0.182 80 N C -0.081 175.330 175.510 -0.165 0.000 1.076 80 N CA 0.076 53.084 53.050 -0.069 0.000 0.908 80 N CB -0.011 38.432 38.487 -0.074 0.000 0.967 80 N HN 0.430 nan 8.380 nan 0.000 0.449 81 L N -0.548 120.611 121.223 -0.107 0.000 2.322 81 L HA 0.574 4.914 4.340 0.000 0.000 0.269 81 L C -0.103 176.747 176.870 -0.033 0.000 1.012 81 L CA -0.749 54.002 54.840 -0.150 0.000 0.815 81 L CB 1.918 43.849 42.059 -0.214 0.000 1.295 81 L HN -0.193 nan 8.230 nan 0.000 0.438 82 S N 0.186 115.791 115.700 -0.158 0.000 2.556 82 S HA 0.418 4.888 4.470 0.000 0.000 0.280 82 S C -2.495 172.010 174.600 -0.158 0.000 1.141 82 S CA -0.816 57.320 58.200 -0.106 0.000 0.883 82 S CB 2.047 65.247 63.200 -0.000 0.000 1.103 82 S HN 0.432 nan 8.310 nan 0.000 0.453 83 P HA 0.078 nan 4.420 nan 0.000 0.233 83 P C -0.104 177.187 177.300 -0.015 0.000 1.167 83 P CA 0.665 63.715 63.100 -0.084 0.000 0.770 83 P CB -0.507 31.156 31.700 -0.061 0.000 0.837 84 N N -0.290 118.408 118.700 -0.003 0.000 2.541 84 N HA 0.289 5.029 4.740 0.000 0.000 0.297 84 N C 0.657 176.184 175.510 0.028 0.000 1.503 84 N CA -0.421 52.643 53.050 0.023 0.000 0.919 84 N CB 0.900 39.408 38.487 0.035 0.000 1.305 84 N HN 0.054 nan 8.380 nan 0.000 0.501 85 G N -0.664 108.137 108.800 0.002 0.000 3.135 85 G HA2 0.799 4.759 3.960 0.000 0.000 0.159 85 G HA3 0.799 4.759 3.960 0.000 0.000 0.159 85 G C 0.177 175.104 174.900 0.045 0.000 1.244 85 G CA -0.211 44.893 45.100 0.007 0.000 0.965 85 G HN 0.344 nan 8.290 nan 0.000 0.599 86 G N -2.392 106.439 108.800 0.052 0.000 2.760 86 G HA2 0.489 4.449 3.960 0.000 0.000 0.246 86 G HA3 0.489 4.449 3.960 0.000 0.000 0.246 86 G C 0.953 176.063 174.900 0.349 0.000 1.359 86 G CA 0.551 45.754 45.100 0.172 0.000 0.861 86 G HN 2.769 nan 8.290 nan 0.000 0.541 87 G N -0.882 108.106 108.800 0.314 0.000 2.562 87 G HA2 0.113 4.073 3.960 0.000 0.000 0.250 87 G HA3 0.113 4.073 3.960 0.000 0.000 0.250 87 G C -0.060 174.907 174.900 0.111 0.000 1.269 87 G CA 0.919 46.134 45.100 0.193 0.000 0.919 87 G HN 1.533 nan 8.290 nan 0.000 0.574 88 E N 1.854 121.873 120.200 -0.301 0.000 2.202 88 E HA 0.508 4.858 4.350 0.000 0.000 0.272 88 E C -2.128 173.886 176.600 -0.977 0.000 0.951 88 E CA -1.576 54.230 56.400 -0.989 0.000 0.813 88 E CB 2.078 31.205 29.700 -0.955 0.000 1.151 88 E HN 0.453 nan 8.360 nan 0.000 0.398 89 P HA 0.086 nan 4.420 nan 0.000 0.274 89 P C -1.001 175.983 177.300 -0.527 0.000 1.237 89 P CA -0.153 62.329 63.100 -1.031 0.000 0.793 89 P CB 1.057 32.023 31.700 -1.223 0.000 0.977 90 K N 0.297 120.536 120.400 -0.268 0.000 2.185 90 K HA 0.632 4.953 4.320 0.000 0.000 0.240 90 K C 0.567 177.082 176.600 -0.142 0.000 0.983 90 K CA -0.450 55.728 56.287 -0.181 0.000 0.873 90 K CB 0.901 33.343 32.500 -0.097 0.000 1.118 90 K HN 0.809 nan 8.250 nan 0.000 0.441 91 G N 1.014 109.748 108.800 -0.111 0.000 2.598 91 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 91 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 91 G C 0.589 175.429 174.900 -0.100 0.000 1.302 91 G CA 0.239 45.293 45.100 -0.078 0.000 0.903 91 G HN 0.743 nan 8.290 nan 0.000 0.575 92 E N -0.494 119.670 120.200 -0.059 0.000 2.118 92 E HA -0.124 4.227 4.350 0.000 0.000 0.195 92 E C 2.639 179.107 176.600 -0.221 0.000 0.992 92 E CA 1.162 57.527 56.400 -0.058 0.000 0.804 92 E CB -0.064 29.688 29.700 0.087 0.000 0.741 92 E HN 0.432 nan 8.360 nan 0.000 0.458 93 L N 0.851 121.862 121.223 -0.353 0.000 1.990 93 L HA -0.245 4.095 4.340 0.000 0.000 0.213 93 L C 2.503 179.133 176.870 -0.401 0.000 1.072 93 L CA 1.162 55.657 54.840 -0.576 0.000 0.755 93 L CB -0.211 41.605 42.059 -0.405 0.000 0.889 93 L HN 0.228 nan 8.230 nan 0.000 0.432 94 L N -0.018 121.004 121.223 -0.335 0.000 2.079 94 L HA -0.228 4.113 4.340 0.000 0.000 0.210 94 L C 2.490 179.249 176.870 -0.185 0.000 1.081 94 L CA 1.757 56.416 54.840 -0.302 0.000 0.752 94 L CB -0.654 41.212 42.059 -0.322 0.000 0.896 94 L HN 0.276 nan 8.230 nan 0.000 0.433 95 E N -0.083 120.026 120.200 -0.151 0.000 2.106 95 E HA -0.118 4.232 4.350 0.000 0.000 0.192 95 E C 2.236 178.796 176.600 -0.067 0.000 0.984 95 E CA 1.198 57.547 56.400 -0.086 0.000 0.806 95 E CB -0.487 29.179 29.700 -0.056 0.000 0.750 95 E HN 0.630 nan 8.360 nan 0.000 0.458 96 A N 1.713 124.474 122.820 -0.098 0.000 1.877 96 A HA -0.156 4.164 4.320 0.000 0.000 0.216 96 A C 2.201 179.753 177.584 -0.054 0.000 1.186 96 A CA 1.036 53.043 52.037 -0.051 0.000 0.620 96 A CB -0.449 18.505 19.000 -0.077 0.000 0.822 96 A HN 0.112 nan 8.150 nan 0.000 0.443 97 I N 0.253 120.782 120.570 -0.068 0.000 2.127 97 I HA -0.269 3.901 4.170 0.000 0.000 0.241 97 I C 2.277 178.459 176.117 0.108 0.000 1.075 97 I CA 1.876 63.210 61.300 0.057 0.000 1.334 97 I CB -1.350 36.601 38.000 -0.082 0.000 1.040 97 I HN 0.386 nan 8.210 nan 0.000 0.405 98 K N 0.018 120.438 120.400 0.032 0.000 2.063 98 K HA -0.204 4.116 4.320 0.000 0.000 0.208 98 K C 2.277 178.883 176.600 0.010 0.000 1.048 98 K CA 1.297 57.606 56.287 0.037 0.000 0.928 98 K CB -0.222 32.279 32.500 0.001 0.000 0.713 98 K HN 0.248 nan 8.250 nan 0.000 0.442 99 R N 0.951 121.437 120.500 -0.025 0.000 2.073 99 R HA -0.127 4.213 4.340 0.000 0.000 0.229 99 R C 1.018 177.245 176.300 -0.123 0.000 1.120 99 R CA 1.738 57.809 56.100 -0.049 0.000 0.967 99 R CB 0.095 30.376 30.300 -0.031 0.000 0.862 99 R HN 0.147 nan 8.270 nan 0.000 0.436 100 D N -0.920 119.337 120.400 -0.237 0.000 2.271 100 D HA -0.029 4.612 4.640 0.000 0.000 0.206 100 D C 0.776 176.666 176.300 -0.684 0.000 0.967 100 D CA 0.909 54.583 54.000 -0.543 0.000 0.867 100 D CB 0.217 40.529 40.800 -0.815 0.000 0.960 100 D HN 0.272 nan 8.370 nan 0.000 0.509 101 F N -0.960 119.003 119.950 0.022 0.000 2.706 101 F HA 0.344 4.872 4.527 0.001 0.000 0.313 101 F C 1.847 177.666 175.800 0.031 0.000 1.096 101 F CA -0.013 58.017 58.000 0.050 0.000 1.219 101 F CB 1.244 40.331 39.000 0.144 0.000 1.051 101 F HN 0.010 nan 8.300 nan 0.000 0.568 102 G N 0.859 109.731 108.800 0.121 0.000 2.579 102 G HA2 -0.266 3.694 3.960 0.000 0.000 0.222 102 G HA3 -0.266 3.694 3.960 0.000 0.000 0.222 102 G C 0.316 175.265 174.900 0.082 0.000 1.201 102 G CA 0.226 45.373 45.100 0.078 0.000 0.710 102 G HN 0.811 nan 8.290 nan 0.000 0.516 103 S N -1.613 114.162 115.700 0.125 0.000 2.615 103 S HA 0.614 5.085 4.470 0.000 0.000 0.268 103 S C 0.259 174.959 174.600 0.166 0.000 1.146 103 S CA 0.404 58.671 58.200 0.111 0.000 0.818 103 S CB 0.847 64.086 63.200 0.064 0.000 1.111 103 S HN 1.288 nan 8.310 nan 0.000 0.465 104 F N 1.757 121.707 119.950 -0.000 0.000 2.134 104 F HA 0.027 4.554 4.527 0.000 0.000 0.299 104 F C 1.757 177.550 175.800 -0.012 0.000 1.097 104 F CA 2.111 60.111 58.000 0.000 0.000 1.264 104 F CB -0.516 38.427 39.000 -0.096 0.000 1.001 104 F HN 0.688 nan 8.300 nan 0.000 0.479 105 D N 0.346 120.657 120.400 -0.147 0.000 2.117 105 D HA -0.167 4.473 4.640 0.000 0.000 0.197 105 D C 2.188 178.311 176.300 -0.295 0.000 0.987 105 D CA 1.254 55.072 54.000 -0.303 0.000 0.829 105 D CB -0.361 40.353 40.800 -0.144 0.000 0.961 105 D HN 0.348 nan 8.370 nan 0.000 0.460 106 K N -0.047 120.275 120.400 -0.130 0.000 2.147 106 K HA -0.122 4.199 4.320 0.000 0.000 0.205 106 K C 2.032 178.550 176.600 -0.137 0.000 1.049 106 K CA 0.435 56.668 56.287 -0.089 0.000 0.936 106 K CB -0.194 32.319 32.500 0.022 0.000 0.722 106 K HN 0.127 nan 8.250 nan 0.000 0.446 107 F N 2.343 122.123 119.950 -0.284 0.000 2.146 107 F HA -0.137 4.391 4.527 0.001 0.000 0.298 107 F C 1.718 177.208 175.800 -0.516 0.000 1.096 107 F CA 1.438 59.162 58.000 -0.460 0.000 1.275 107 F CB -0.077 38.694 39.000 -0.382 0.000 1.008 107 F HN -0.204 nan 8.300 nan 0.000 0.480 108 K N 0.370 120.090 120.400 -1.132 0.000 2.063 108 K HA -0.189 4.131 4.320 0.000 0.000 0.208 108 K C 2.005 178.196 176.600 -0.682 0.000 1.048 108 K CA 2.008 57.508 56.287 -1.312 0.000 0.928 108 K CB -0.314 31.260 32.500 -1.543 0.000 0.713 108 K HN 0.429 nan 8.250 nan 0.000 0.442 109 E N 0.863 120.769 120.200 -0.491 0.000 2.051 109 E HA -0.185 4.165 4.350 0.000 0.000 0.192 109 E C 1.926 178.383 176.600 -0.238 0.000 0.991 109 E CA 1.243 57.473 56.400 -0.284 0.000 0.799 109 E CB 0.036 29.613 29.700 -0.205 0.000 0.748 109 E HN 0.249 nan 8.360 nan 0.000 0.449 110 K N 0.469 120.702 120.400 -0.277 0.000 2.026 110 K HA -0.163 4.157 4.320 0.000 0.000 0.208 110 K C 2.243 178.713 176.600 -0.216 0.000 1.048 110 K CA 0.926 57.089 56.287 -0.206 0.000 0.929 110 K CB -0.210 32.180 32.500 -0.183 0.000 0.713 110 K HN 0.044 nan 8.250 nan 0.000 0.439 111 L N 1.340 122.347 121.223 -0.360 0.000 2.109 111 L HA -0.095 4.245 4.340 0.000 0.000 0.207 111 L C 2.031 178.828 176.870 -0.121 0.000 1.086 111 L CA 1.838 56.538 54.840 -0.233 0.000 0.760 111 L CB -0.579 41.286 42.059 -0.322 0.000 0.910 111 L HN 0.074 nan 8.230 nan 0.000 0.437 112 T N -0.249 114.256 114.554 -0.081 0.000 2.777 112 T HA -0.112 4.238 4.350 0.000 0.000 0.266 112 T C 1.901 176.554 174.700 -0.078 0.000 1.040 112 T CA 1.266 63.344 62.100 -0.036 0.000 1.141 112 T CB -0.390 68.485 68.868 0.011 0.000 0.868 112 T HN 0.512 nan 8.240 nan 0.000 0.444 113 A N 1.518 124.285 122.820 -0.087 0.000 1.877 113 A HA 0.157 4.478 4.320 0.000 0.000 0.216 113 A C 2.649 180.201 177.584 -0.053 0.000 1.186 113 A CA 1.832 53.829 52.037 -0.067 0.000 0.620 113 A CB -1.170 17.792 19.000 -0.064 0.000 0.822 113 A HN 0.495 nan 8.150 nan 0.000 0.443 114 A N -0.694 122.096 122.820 -0.050 0.000 1.978 114 A HA -0.072 4.248 4.320 0.000 0.000 0.220 114 A C 2.415 179.980 177.584 -0.033 0.000 1.170 114 A CA 2.143 54.168 52.037 -0.021 0.000 0.636 114 A CB -0.705 18.297 19.000 0.004 0.000 0.810 114 A HN 0.454 nan 8.150 nan 0.000 0.448 115 S N -0.747 114.912 115.700 -0.069 0.000 2.377 115 S HA -0.066 4.404 4.470 0.000 0.000 0.223 115 S C 1.817 176.368 174.600 -0.083 0.000 1.030 115 S CA 1.227 59.370 58.200 -0.095 0.000 0.970 115 S CB -0.253 62.855 63.200 -0.153 0.000 0.830 115 S HN 0.335 nan 8.310 nan 0.000 0.473 116 V N 1.650 121.516 119.914 -0.079 0.000 2.667 116 V HA -0.048 4.072 4.120 0.000 0.000 0.252 116 V C 2.422 178.487 176.094 -0.048 0.000 1.065 116 V CA 1.660 63.917 62.300 -0.071 0.000 1.083 116 V CB -1.190 30.590 31.823 -0.070 0.000 0.692 116 V HN 0.580 nan 8.190 nan 0.000 0.468 117 G N -0.183 108.593 108.800 -0.039 0.000 2.679 117 G HA2 -0.035 3.926 3.960 0.000 0.000 0.212 117 G HA3 -0.035 3.926 3.960 0.000 0.000 0.212 117 G C 0.662 175.550 174.900 -0.021 0.000 1.137 117 G CA 0.117 45.202 45.100 -0.025 0.000 0.787 117 G HN 0.389 nan 8.290 nan 0.000 0.534 118 V N 1.145 121.042 119.914 -0.028 0.000 2.479 118 V HA 0.111 4.231 4.120 0.000 0.000 0.281 118 V C 0.057 176.125 176.094 -0.044 0.000 1.031 118 V CA 0.040 62.322 62.300 -0.030 0.000 1.038 118 V CB 1.019 32.819 31.823 -0.040 0.000 0.981 118 V HN 0.345 nan 8.190 nan 0.000 0.478 119 Q N 4.000 123.775 119.800 -0.042 0.000 2.390 119 Q HA 0.579 4.920 4.340 0.000 0.000 0.249 119 Q C 0.743 176.695 176.000 -0.079 0.000 0.996 119 Q CA 0.500 56.275 55.803 -0.048 0.000 0.899 119 Q CB 1.460 30.179 28.738 -0.032 0.000 1.216 119 Q HN 1.100 nan 8.270 nan 0.000 0.465 120 G N 1.695 110.430 108.800 -0.108 0.000 2.445 120 G HA2 -0.190 3.771 3.960 0.000 0.000 0.212 120 G HA3 -0.190 3.771 3.960 0.000 0.000 0.212 120 G C -0.698 174.027 174.900 -0.291 0.000 1.217 120 G CA -0.765 44.228 45.100 -0.177 0.000 1.002 120 G HN 0.490 nan 8.290 nan 0.000 0.574 121 S N 0.317 115.719 115.700 -0.497 0.000 2.585 121 S HA 0.833 5.303 4.470 0.000 0.000 0.277 121 S C 0.667 174.914 174.600 -0.589 0.000 1.241 121 S CA 0.731 58.361 58.200 -0.949 0.000 1.041 121 S CB 1.208 63.167 63.200 -2.068 0.000 0.987 121 S HN 2.227 nan 8.310 nan 0.000 0.512 122 G N 0.738 109.298 108.800 -0.402 0.000 2.321 122 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 122 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 122 G C -2.247 172.766 174.900 0.189 0.000 1.287 122 G CA -0.689 44.467 45.100 0.093 0.000 0.846 122 G HN 0.438 nan 8.290 nan 0.000 0.508 123 F N -0.288 119.673 119.950 0.019 0.000 2.599 123 F HA 0.728 5.255 4.527 0.001 0.000 0.311 123 F C 0.672 176.341 175.800 -0.217 0.000 1.076 123 F CA -0.126 57.758 58.000 -0.194 0.000 0.937 123 F CB 2.725 41.556 39.000 -0.282 0.000 1.282 123 F HN 0.753 nan 8.300 nan 0.000 0.460 124 G N 0.860 109.525 108.800 -0.225 0.000 2.415 124 G HA2 0.534 4.494 3.960 0.000 0.000 0.327 124 G HA3 0.534 4.494 3.960 0.000 0.000 0.327 124 G C -2.174 172.561 174.900 -0.275 0.000 1.182 124 G CA -0.443 44.579 45.100 -0.130 0.000 0.924 124 G HN 0.535 nan 8.290 nan 0.000 0.470 125 W N 0.900 122.266 121.300 0.111 0.000 2.950 125 W HA 0.576 5.236 4.660 0.000 0.000 0.340 125 W C -0.812 175.814 176.519 0.178 0.000 1.139 125 W CA -0.959 56.468 57.345 0.137 0.000 1.188 125 W CB 2.444 31.972 29.460 0.114 0.000 1.426 125 W HN 0.435 nan 8.180 nan 0.000 0.531 126 L N 2.769 124.307 121.223 0.526 0.000 2.298 126 L HA 0.924 5.264 4.340 0.000 0.000 0.284 126 L C -0.207 176.953 176.870 0.484 0.000 1.013 126 L CA -0.197 54.943 54.840 0.501 0.000 0.824 126 L CB 0.590 42.982 42.059 0.556 0.000 1.221 126 L HN 0.476 nan 8.230 nan 0.000 0.418 127 G N 3.178 112.231 108.800 0.422 0.000 0.000 127 G HA2 0.565 4.525 3.960 0.000 0.000 0.000 127 G HA3 0.565 4.525 3.960 0.000 0.000 0.000 127 G C -1.884 173.256 174.900 0.400 0.000 0.000 127 G CA -0.555 44.753 45.100 0.346 0.000 0.000 127 G HN 0.466 nan 8.290 nan 0.000 0.000 128 F N 0.959 121.017 119.950 0.179 0.000 2.507 128 F HA 0.533 5.060 4.527 0.000 0.000 0.325 128 F C -0.397 175.466 175.800 0.106 0.000 1.116 128 F CA -1.419 56.683 58.000 0.170 0.000 0.930 128 F CB 2.122 41.204 39.000 0.137 0.000 1.146 128 F HN 0.329 nan 8.300 nan 0.000 0.447 129 N N 6.065 124.421 118.700 -0.573 0.000 2.500 129 N HA 0.165 4.905 4.740 0.000 0.000 0.236 129 N C 0.536 175.571 175.510 -0.792 0.000 1.022 129 N CA 0.013 52.796 53.050 -0.445 0.000 0.935 129 N CB 1.006 39.347 38.487 -0.244 0.000 1.147 129 N HN 0.788 nan 8.380 nan 0.000 0.512 130 K N 2.059 122.224 120.400 -0.391 0.000 2.057 130 K HA -0.175 4.145 4.320 0.000 0.000 0.207 130 K C 1.367 177.853 176.600 -0.189 0.000 1.049 130 K CA 1.078 57.268 56.287 -0.161 0.000 0.931 130 K CB 0.191 32.735 32.500 0.073 0.000 0.714 130 K HN 0.646 nan 8.250 nan 0.000 0.440 131 E N 0.965 121.056 120.200 -0.182 0.000 2.038 131 E HA -0.225 4.125 4.350 0.000 0.000 0.195 131 E C 1.874 178.335 176.600 -0.232 0.000 1.000 131 E CA 1.210 57.516 56.400 -0.157 0.000 0.803 131 E CB 0.201 29.827 29.700 -0.122 0.000 0.750 131 E HN 0.086 nan 8.360 nan 0.000 0.448 132 R N -0.715 119.556 120.500 -0.382 0.000 2.240 132 R HA 0.058 4.398 4.340 0.000 0.000 0.203 132 R C 1.263 177.151 176.300 -0.686 0.000 1.011 132 R CA 0.823 56.565 56.100 -0.598 0.000 1.007 132 R CB -0.159 29.570 30.300 -0.953 0.000 0.911 132 R HN 0.409 nan 8.270 nan 0.000 0.468 133 G N 2.556 111.002 108.800 -0.590 0.000 2.246 133 G HA2 -0.279 3.682 3.960 0.000 0.000 0.273 133 G HA3 -0.279 3.682 3.960 0.000 0.000 0.273 133 G C -0.078 174.672 174.900 -0.250 0.000 1.055 133 G CA 1.063 45.946 45.100 -0.362 0.000 0.851 133 G HN 0.720 nan 8.290 nan 0.000 0.500 134 H N -3.318 115.492 119.070 -0.432 0.000 2.960 134 H HA 0.655 5.211 4.556 0.000 0.000 0.323 134 H C -0.128 175.105 175.328 -0.159 0.000 1.326 134 H CA -1.565 54.400 56.048 -0.138 0.000 1.124 134 H CB 1.024 30.724 29.762 -0.103 0.000 1.853 134 H HN 0.117 nan 8.280 nan 0.000 0.536 135 L N 0.830 122.190 121.223 0.229 0.000 2.464 135 L HA 0.207 4.547 4.340 0.000 0.000 0.264 135 L C 0.051 177.013 176.870 0.153 0.000 1.199 135 L CA 0.296 55.290 54.840 0.256 0.000 0.818 135 L CB 0.758 42.978 42.059 0.268 0.000 1.102 135 L HN 0.620 nan 8.230 nan 0.000 0.473 136 Q N 1.877 121.890 119.800 0.355 0.000 2.364 136 Q HA 0.427 4.767 4.340 0.000 0.000 0.257 136 Q C -1.610 174.633 176.000 0.406 0.000 0.956 136 Q CA -0.477 55.519 55.803 0.322 0.000 0.924 136 Q CB 2.051 30.903 28.738 0.190 0.000 1.413 136 Q HN 0.517 nan 8.270 nan 0.000 0.418 137 I N 2.410 123.229 120.570 0.416 0.000 2.440 137 I HA 0.791 4.961 4.170 0.000 0.000 0.294 137 I C -0.102 176.156 176.117 0.236 0.000 0.995 137 I CA -0.321 61.167 61.300 0.314 0.000 1.306 137 I CB 1.638 39.767 38.000 0.215 0.000 1.407 137 I HN 0.730 nan 8.210 nan 0.000 0.501 138 A N 4.431 127.399 122.820 0.248 0.000 2.609 138 A HA 0.909 5.230 4.320 0.000 0.000 0.291 138 A C -1.476 176.262 177.584 0.257 0.000 1.096 138 A CA -0.584 51.580 52.037 0.211 0.000 0.684 138 A CB 1.643 20.751 19.000 0.180 0.000 1.282 138 A HN 0.762 nan 8.150 nan 0.000 0.412 139 A N -0.235 122.707 122.820 0.204 0.000 2.365 139 A HA 0.703 5.024 4.320 0.000 0.000 0.318 139 A C -0.652 177.066 177.584 0.223 0.000 1.091 139 A CA -0.426 51.738 52.037 0.213 0.000 0.763 139 A CB 0.884 19.954 19.000 0.116 0.000 1.248 139 A HN 1.377 nan 8.150 nan 0.000 0.442 140 C N 3.114 122.588 119.300 0.290 0.000 2.498 140 C HA 0.750 5.211 4.460 0.000 0.000 0.316 140 C C -2.402 172.717 174.990 0.214 0.000 1.209 140 C CA -0.960 58.201 59.018 0.238 0.000 1.518 140 C CB 1.709 29.617 27.740 0.280 0.000 2.147 140 C HN 0.760 nan 8.230 nan 0.000 0.483 141 P HA 0.203 nan 4.420 nan 0.000 0.277 141 P C 0.093 177.506 177.300 0.188 0.000 1.240 141 P CA 0.453 63.624 63.100 0.118 0.000 0.798 141 P CB 0.694 32.438 31.700 0.074 0.000 0.979 142 N N 1.309 120.101 118.700 0.154 0.000 1.414 142 N HA -0.240 4.500 4.740 0.000 0.000 0.142 142 N C 0.760 176.681 175.510 0.685 0.000 0.587 142 N CA 1.356 54.625 53.050 0.364 0.000 1.068 142 N CB -1.298 37.429 38.487 0.401 0.000 1.317 142 N HN 0.589 nan 8.380 nan 0.000 0.463 143 Q N 1.623 121.675 119.800 0.420 0.000 2.155 143 Q HA 0.231 4.571 4.340 0.000 0.000 0.220 143 Q C -1.019 174.963 176.000 -0.029 0.000 0.819 143 Q CA 0.007 55.855 55.803 0.077 0.000 1.032 143 Q CB -0.017 28.462 28.738 -0.431 0.000 1.151 143 Q HN 0.414 nan 8.270 nan 0.000 0.487 144 D N 3.724 124.168 120.400 0.073 0.000 2.434 144 D HA 0.051 4.691 4.640 0.000 0.000 0.252 144 D C -2.119 174.131 176.300 -0.084 0.000 1.185 144 D CA -0.969 53.034 54.000 0.006 0.000 0.886 144 D CB 0.751 41.580 40.800 0.049 0.000 1.148 144 D HN 0.090 nan 8.370 nan 0.000 0.483 145 P HA -0.010 nan 4.420 nan 0.000 0.275 145 P C 0.841 177.935 177.300 -0.343 0.000 1.227 145 P CA -0.617 62.305 63.100 -0.297 0.000 0.781 145 P CB 1.245 32.781 31.700 -0.275 0.000 0.906 146 L N 3.469 124.320 121.223 -0.620 0.000 1.971 146 L HA -0.224 4.116 4.340 0.000 0.000 0.215 146 L C 2.743 179.402 176.870 -0.350 0.000 1.072 146 L CA 2.132 56.606 54.840 -0.609 0.000 0.758 146 L CB -1.225 40.160 42.059 -1.123 0.000 0.889 146 L HN 0.461 nan 8.230 nan 0.000 0.433 147 Q N -1.209 118.390 119.800 -0.335 0.000 2.079 147 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 147 Q C 2.003 177.916 176.000 -0.145 0.000 0.974 147 Q CA 1.525 57.209 55.803 -0.199 0.000 0.840 147 Q CB -0.451 28.182 28.738 -0.175 0.000 0.898 147 Q HN 0.663 nan 8.270 nan 0.000 0.430 148 G N -0.465 108.242 108.800 -0.155 0.000 2.443 148 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 148 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 148 G C 1.318 176.166 174.900 -0.086 0.000 1.131 148 G CA 1.389 46.423 45.100 -0.110 0.000 0.775 148 G HN 0.542 nan 8.290 nan 0.000 0.547 149 T N -3.469 111.028 114.554 -0.096 0.000 3.044 149 T HA 0.218 4.568 4.350 0.000 0.000 0.260 149 T C 1.602 176.271 174.700 -0.052 0.000 1.019 149 T CA 1.255 63.319 62.100 -0.061 0.000 0.921 149 T CB 0.452 69.293 68.868 -0.046 0.000 1.053 149 T HN 0.326 nan 8.240 nan 0.000 0.533 150 T N -3.841 110.672 114.554 -0.070 0.000 3.073 150 T HA 0.485 4.835 4.350 0.000 0.000 0.264 150 T C 1.919 176.590 174.700 -0.048 0.000 0.893 150 T CA 0.788 62.858 62.100 -0.050 0.000 0.863 150 T CB -0.050 68.789 68.868 -0.048 0.000 1.247 150 T HN 0.938 nan 8.240 nan 0.000 0.546 151 G N 1.936 110.698 108.800 -0.064 0.000 2.253 151 G HA2 -0.217 3.744 3.960 0.000 0.000 0.251 151 G HA3 -0.217 3.744 3.960 0.000 0.000 0.251 151 G C 0.007 174.881 174.900 -0.044 0.000 0.998 151 G CA 0.248 45.318 45.100 -0.051 0.000 0.621 151 G HN 0.715 nan 8.290 nan 0.000 0.524 152 L N 0.967 122.161 121.223 -0.048 0.000 2.439 152 L HA 0.452 4.792 4.340 0.000 0.000 0.269 152 L C 0.685 177.537 176.870 -0.028 0.000 1.179 152 L CA -0.743 54.087 54.840 -0.016 0.000 0.828 152 L CB 0.518 42.580 42.059 0.006 0.000 1.106 152 L HN 0.050 nan 8.230 nan 0.000 0.467 153 I N 4.737 125.343 120.570 0.061 0.000 2.371 153 I HA 0.204 4.374 4.170 0.000 0.000 0.290 153 I C -1.887 174.262 176.117 0.055 0.000 1.028 153 I CA -2.170 59.160 61.300 0.050 0.000 1.345 153 I CB 0.696 38.778 38.000 0.136 0.000 1.407 153 I HN 0.342 nan 8.210 nan 0.000 0.501 154 P HA 0.125 nan 4.420 nan 0.000 0.271 154 P C 0.065 177.478 177.300 0.189 0.000 1.220 154 P CA 0.089 63.173 63.100 -0.027 0.000 0.768 154 P CB 1.253 32.726 31.700 -0.378 0.000 0.848 155 L N 2.336 123.761 121.223 0.336 0.000 2.541 155 L HA 0.297 4.638 4.340 0.000 0.000 0.187 155 L C 0.754 177.836 176.870 0.354 0.000 1.098 155 L CA 0.356 55.394 54.840 0.330 0.000 0.846 155 L CB -0.088 42.191 42.059 0.367 0.000 1.151 155 L HN 0.265 nan 8.230 nan 0.000 0.492 156 L N 0.427 121.904 121.223 0.424 0.000 2.409 156 L HA 0.768 5.108 4.340 0.000 0.000 0.272 156 L C -0.569 176.448 176.870 0.245 0.000 0.980 156 L CA -0.232 54.790 54.840 0.303 0.000 0.826 156 L CB 1.737 43.959 42.059 0.271 0.000 1.268 156 L HN -0.027 nan 8.230 nan 0.000 0.407 157 G N 5.346 114.121 108.800 -0.042 0.000 2.513 157 G HA2 0.665 4.625 3.960 0.000 0.000 0.317 157 G HA3 0.665 4.625 3.960 0.000 0.000 0.317 157 G C -1.269 173.401 174.900 -0.384 0.000 1.277 157 G CA -0.451 44.179 45.100 -0.783 0.000 0.955 157 G HN 0.561 nan 8.290 nan 0.000 0.484 158 I N 2.090 122.345 120.570 -0.525 0.000 2.390 158 I HA 0.152 4.322 4.170 0.000 0.000 0.283 158 I C -0.797 174.879 176.117 -0.735 0.000 1.016 158 I CA -0.771 60.276 61.300 -0.421 0.000 1.151 158 I CB 1.880 39.639 38.000 -0.401 0.000 1.293 158 I HN 0.324 nan 8.210 nan 0.000 0.458 159 D N 6.380 126.064 120.400 -1.193 0.000 2.346 159 D HA 0.071 4.712 4.640 0.000 0.000 0.260 159 D C 0.720 176.638 176.300 -0.636 0.000 1.252 159 D CA 0.073 53.085 54.000 -1.647 0.000 0.895 159 D CB 1.323 41.046 40.800 -1.794 0.000 1.097 159 D HN 0.370 nan 8.370 nan 0.000 0.489 160 V N 1.838 121.467 119.914 -0.475 0.000 3.177 160 V HA 0.355 4.475 4.120 0.000 0.000 0.342 160 V C 0.331 176.405 176.094 -0.033 0.000 1.379 160 V CA -1.047 61.207 62.300 -0.077 0.000 1.191 160 V CB -1.119 30.674 31.823 -0.050 0.000 1.167 160 V HN 0.261 nan 8.190 nan 0.000 0.471 161 W N 1.459 122.470 121.300 -0.481 0.000 2.158 161 W HA 0.330 4.990 4.660 -0.000 0.000 0.339 161 W C 1.582 177.678 176.519 -0.704 0.000 1.294 161 W CA 0.110 57.132 57.345 -0.539 0.000 1.231 161 W CB 0.553 29.514 29.460 -0.832 0.000 1.143 161 W HN 0.245 nan 8.180 nan 0.000 0.571 162 E N 0.435 120.390 120.200 -0.408 0.000 2.267 162 E HA -0.269 4.081 4.350 0.000 0.000 0.197 162 E C 1.830 178.032 176.600 -0.663 0.000 0.998 162 E CA 1.393 57.357 56.400 -0.727 0.000 0.830 162 E CB -0.197 29.245 29.700 -0.429 0.000 0.751 162 E HN 0.605 nan 8.360 nan 0.000 0.491 163 H N -1.129 117.741 119.070 -0.332 0.000 2.546 163 H HA 0.229 4.785 4.556 0.000 0.000 0.277 163 H C 1.713 176.736 175.328 -0.508 0.000 1.004 163 H CA 0.700 56.523 56.048 -0.376 0.000 1.231 163 H CB 0.088 29.557 29.762 -0.489 0.000 1.382 163 H HN 0.097 nan 8.280 nan 0.000 0.580 164 A N 0.968 123.421 122.820 -0.611 0.000 2.119 164 A HA -0.035 4.285 4.320 0.000 0.000 0.216 164 A C 1.469 178.850 177.584 -0.337 0.000 1.152 164 A CA 0.879 52.650 52.037 -0.444 0.000 0.708 164 A CB -0.529 18.252 19.000 -0.365 0.000 0.805 164 A HN 0.735 nan 8.150 nan 0.000 0.460 165 Y N -7.645 112.419 120.300 -0.393 0.000 2.491 165 Y HA 0.324 4.874 4.550 0.000 0.000 0.276 165 Y C 1.574 177.472 175.900 -0.003 0.000 1.041 165 Y CA -0.440 57.491 58.100 -0.282 0.000 1.191 165 Y CB -0.191 37.798 38.460 -0.785 0.000 1.365 165 Y HN -0.019 nan 8.280 nan 0.000 0.566 166 Y N 2.037 122.121 120.300 -0.360 0.000 2.114 166 Y HA -0.250 4.299 4.550 -0.000 0.000 0.282 166 Y C 2.107 178.000 175.900 -0.012 0.000 1.165 166 Y CA 2.449 60.474 58.100 -0.124 0.000 1.148 166 Y CB -0.273 38.055 38.460 -0.220 0.000 0.972 166 Y HN 0.242 nan 8.280 nan 0.000 0.504 167 L N -0.432 120.838 121.223 0.080 0.000 2.187 167 L HA -0.265 4.075 4.340 0.000 0.000 0.213 167 L C 2.444 179.274 176.870 -0.065 0.000 1.100 167 L CA 1.896 56.752 54.840 0.025 0.000 0.765 167 L CB -0.366 41.716 42.059 0.038 0.000 0.904 167 L HN 0.363 nan 8.230 nan 0.000 0.437 168 Q N -1.187 118.560 119.800 -0.089 0.000 2.388 168 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 168 Q C 1.543 177.281 176.000 -0.437 0.000 0.946 168 Q CA 0.577 56.206 55.803 -0.290 0.000 0.880 168 Q CB 0.123 28.631 28.738 -0.383 0.000 0.997 168 Q HN 0.447 nan 8.270 nan 0.000 0.552 169 Y N 0.475 120.779 120.300 0.006 0.000 2.457 169 Y HA 0.237 4.787 4.550 0.000 0.000 0.263 169 Y C 0.438 176.260 175.900 -0.129 0.000 1.164 169 Y CA -0.247 57.845 58.100 -0.013 0.000 1.274 169 Y CB 0.551 39.043 38.460 0.054 0.000 1.097 169 Y HN 0.029 nan 8.280 nan 0.000 0.523 170 K N 0.325 120.563 120.400 -0.269 0.000 1.844 170 K HA -0.321 3.999 4.320 0.000 0.000 0.160 170 K C 1.023 177.313 176.600 -0.517 0.000 1.448 170 K CA 1.825 57.619 56.287 -0.822 0.000 0.446 170 K CB -1.462 30.785 32.500 -0.422 0.000 0.635 170 K HN 0.440 nan 8.250 nan 0.000 0.848 171 N N 0.977 119.567 118.700 -0.184 0.000 2.494 171 N HA -0.039 4.701 4.740 0.000 0.000 0.182 171 N C 0.211 175.785 175.510 0.107 0.000 1.076 171 N CA 1.001 54.141 53.050 0.151 0.000 0.908 171 N CB 0.038 38.612 38.487 0.146 0.000 0.967 171 N HN 0.175 nan 8.380 nan 0.000 0.449 172 V N 2.537 122.478 119.914 0.044 0.000 2.070 172 V HA 0.074 4.195 4.120 0.000 0.000 0.239 172 V C 1.926 177.951 176.094 -0.116 0.000 1.472 172 V CA -0.067 62.234 62.300 0.002 0.000 1.453 172 V CB -0.911 30.938 31.823 0.044 0.000 1.503 172 V HN 0.293 nan 8.190 nan 0.000 0.501 173 R N 3.474 123.838 120.500 -0.227 0.000 2.127 173 R HA -0.124 4.217 4.340 0.000 0.000 0.238 173 R C -0.647 175.456 176.300 -0.328 0.000 1.134 173 R CA 1.493 57.274 56.100 -0.532 0.000 0.975 173 R CB -0.516 29.519 30.300 -0.440 0.000 0.865 173 R HN 0.488 nan 8.270 nan 0.000 0.447 174 P HA -0.044 nan 4.420 nan 0.000 0.223 174 P C 0.138 177.337 177.300 -0.169 0.000 1.151 174 P CA 1.019 64.027 63.100 -0.154 0.000 0.787 174 P CB 0.090 31.735 31.700 -0.091 0.000 0.788 175 D N -2.088 118.208 120.400 -0.173 0.000 2.183 175 D HA -0.146 4.494 4.640 0.000 0.000 0.203 175 D C 1.729 177.728 176.300 -0.501 0.000 0.969 175 D CA 0.925 54.820 54.000 -0.174 0.000 0.842 175 D CB -0.728 40.095 40.800 0.038 0.000 0.957 175 D HN 0.253 nan 8.370 nan 0.000 0.484 176 Y N 0.724 120.483 120.300 -0.901 0.000 2.220 176 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 176 Y C 1.921 177.473 175.900 -0.579 0.000 1.129 176 Y CA 0.994 58.427 58.100 -1.112 0.000 1.161 176 Y CB -0.049 37.873 38.460 -0.897 0.000 0.997 176 Y HN -0.140 nan 8.280 nan 0.000 0.522 177 L N 1.326 122.162 121.223 -0.646 0.000 2.141 177 L HA -0.182 4.158 4.340 0.000 0.000 0.209 177 L C 2.384 179.009 176.870 -0.409 0.000 1.094 177 L CA 1.885 56.343 54.840 -0.636 0.000 0.763 177 L CB -1.106 40.741 42.059 -0.353 0.000 0.908 177 L HN 0.371 nan 8.230 nan 0.000 0.437 178 K N -0.053 120.231 120.400 -0.194 0.000 2.057 178 K HA -0.130 4.190 4.320 0.000 0.000 0.206 178 K C 2.057 178.671 176.600 0.022 0.000 1.050 178 K CA 1.325 57.635 56.287 0.038 0.000 0.935 178 K CB 0.136 32.637 32.500 0.001 0.000 0.715 178 K HN 0.206 nan 8.250 nan 0.000 0.439 179 A N 1.414 124.160 122.820 -0.124 0.000 1.930 179 A HA -0.106 4.214 4.320 0.000 0.000 0.217 179 A C 2.066 179.553 177.584 -0.162 0.000 1.175 179 A CA 1.112 53.133 52.037 -0.026 0.000 0.627 179 A CB -0.510 18.542 19.000 0.087 0.000 0.815 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 I N -1.601 118.726 120.570 -0.404 0.000 2.567 180 I HA -0.240 3.930 4.170 0.000 0.000 0.257 180 I C 1.803 177.644 176.117 -0.459 0.000 1.184 180 I CA 0.912 61.916 61.300 -0.494 0.000 1.451 180 I CB -0.101 37.439 38.000 -0.766 0.000 1.089 180 I HN 0.607 nan 8.210 nan 0.000 0.441 181 W N 0.794 121.968 121.300 -0.210 0.000 2.538 181 W HA -0.129 4.532 4.660 0.000 0.000 0.254 181 W C 2.091 178.548 176.519 -0.103 0.000 1.249 181 W CA 0.192 57.475 57.345 -0.102 0.000 1.253 181 W CB -0.440 29.004 29.460 -0.028 0.000 1.130 181 W HN 0.171 nan 8.180 nan 0.000 0.618 182 N N -0.010 118.633 118.700 -0.094 0.000 2.446 182 N HA -0.067 4.673 4.740 0.000 0.000 0.179 182 N C 1.379 176.718 175.510 -0.285 0.000 1.054 182 N CA 1.501 54.389 53.050 -0.271 0.000 0.905 182 N CB 0.089 38.090 38.487 -0.810 0.000 0.973 182 N HN 0.226 nan 8.380 nan 0.000 0.448 183 V N -1.954 117.793 119.914 -0.278 0.000 3.276 183 V HA 0.333 4.454 4.120 0.000 0.000 0.319 183 V C 0.402 176.340 176.094 -0.260 0.000 1.427 183 V CA -0.476 61.689 62.300 -0.224 0.000 1.102 183 V CB -0.085 31.621 31.823 -0.194 0.000 1.020 183 V HN -0.147 nan 8.190 nan 0.000 0.456 184 I N 3.133 123.508 120.570 -0.325 0.000 2.668 184 I HA 0.139 4.309 4.170 0.000 0.000 0.285 184 I C 0.643 176.424 176.117 -0.559 0.000 1.168 184 I CA 0.693 61.662 61.300 -0.551 0.000 1.424 184 I CB 0.070 37.525 38.000 -0.909 0.000 1.377 184 I HN 0.306 nan 8.210 nan 0.000 0.560 185 N N 6.681 125.146 118.700 -0.393 0.000 2.807 185 N HA 0.020 4.760 4.740 0.000 0.000 0.259 185 N C 0.796 176.218 175.510 -0.147 0.000 1.149 185 N CA -0.176 52.761 53.050 -0.189 0.000 1.042 185 N CB 0.009 38.462 38.487 -0.056 0.000 1.367 185 N HN 0.474 nan 8.380 nan 0.000 0.516 186 W N 1.235 122.575 121.300 0.067 0.000 2.350 186 W HA -0.166 4.494 4.660 0.000 0.000 0.289 186 W C 2.075 178.621 176.519 0.046 0.000 1.215 186 W CA 0.475 57.855 57.345 0.058 0.000 1.236 186 W CB 0.192 29.668 29.460 0.026 0.000 1.130 186 W HN 0.558 nan 8.180 nan 0.000 0.541 187 E N 0.886 121.225 120.200 0.231 0.000 2.058 187 E HA -0.305 4.046 4.350 0.000 0.000 0.194 187 E C 2.158 178.841 176.600 0.139 0.000 0.997 187 E CA 1.531 58.025 56.400 0.157 0.000 0.801 187 E CB -0.601 29.167 29.700 0.112 0.000 0.746 187 E HN 0.229 nan 8.360 nan 0.000 0.450 188 N N 0.372 119.141 118.700 0.116 0.000 2.188 188 N HA -0.138 4.603 4.740 0.000 0.000 0.184 188 N C 1.944 177.537 175.510 0.139 0.000 1.018 188 N CA 1.469 54.584 53.050 0.108 0.000 0.858 188 N CB 0.046 38.584 38.487 0.084 0.000 0.989 188 N HN 0.118 nan 8.380 nan 0.000 0.426 189 V N 0.868 120.885 119.914 0.173 0.000 2.343 189 V HA -0.161 3.960 4.120 0.000 0.000 0.247 189 V C 2.397 178.641 176.094 0.251 0.000 1.051 189 V CA 1.883 64.325 62.300 0.237 0.000 1.036 189 V CB -0.993 31.034 31.823 0.340 0.000 0.654 189 V HN 0.374 nan 8.190 nan 0.000 0.451 190 T N -0.553 114.141 114.554 0.233 0.000 2.821 190 T HA -0.180 4.170 4.350 0.000 0.000 0.267 190 T C 1.820 176.636 174.700 0.193 0.000 1.046 190 T CA 1.569 63.787 62.100 0.196 0.000 1.139 190 T CB -0.177 68.775 68.868 0.141 0.000 0.871 190 T HN 0.593 nan 8.240 nan 0.000 0.454 191 E N 0.836 121.123 120.200 0.145 0.000 2.038 191 E HA -0.135 4.215 4.350 0.000 0.000 0.195 191 E C 2.570 179.223 176.600 0.089 0.000 1.000 191 E CA 1.027 57.487 56.400 0.101 0.000 0.803 191 E CB -0.102 29.648 29.700 0.083 0.000 0.750 191 E HN 0.370 nan 8.360 nan 0.000 0.448 192 R N -0.287 120.280 120.500 0.112 0.000 2.105 192 R HA -0.200 4.140 4.340 0.000 0.000 0.239 192 R C 2.343 178.680 176.300 0.062 0.000 1.135 192 R CA 1.628 57.782 56.100 0.090 0.000 0.967 192 R CB -0.446 29.932 30.300 0.130 0.000 0.861 192 R HN 0.322 nan 8.270 nan 0.000 0.442 193 Y N 0.768 121.058 120.300 -0.017 0.000 2.145 193 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 193 Y C 2.203 177.990 175.900 -0.189 0.000 1.145 193 Y CA 1.457 59.491 58.100 -0.109 0.000 1.148 193 Y CB 0.022 38.462 38.460 -0.034 0.000 0.981 193 Y HN -0.091 nan 8.280 nan 0.000 0.507 194 M N 0.197 119.750 119.600 -0.079 0.000 2.279 194 M HA -0.140 4.340 4.480 0.000 0.000 0.264 194 M C 2.386 178.556 176.300 -0.217 0.000 1.062 194 M CA 1.431 56.627 55.300 -0.173 0.000 1.099 194 M CB -1.648 30.950 32.600 -0.003 0.000 1.394 194 M HN 0.521 nan 8.290 nan 0.000 0.426 195 A N -0.892 121.835 122.820 -0.155 0.000 2.019 195 A HA -0.139 4.181 4.320 0.000 0.000 0.219 195 A C 2.085 179.553 177.584 -0.193 0.000 1.164 195 A CA 1.217 53.178 52.037 -0.127 0.000 0.644 195 A CB -0.933 18.028 19.000 -0.065 0.000 0.805 195 A HN 0.591 nan 8.150 nan 0.000 0.449 196 C N -0.007 119.083 119.300 -0.351 0.000 2.509 196 C HA 0.248 4.708 4.460 0.000 0.000 0.301 196 C C 1.257 175.971 174.990 -0.459 0.000 1.317 196 C CA 0.110 58.868 59.018 -0.435 0.000 1.667 196 C CB -1.168 26.065 27.740 -0.845 0.000 1.717 196 C HN 0.387 nan 8.230 nan 0.000 0.595 197 K N 0.014 120.206 120.400 -0.347 0.000 2.609 197 K HA 0.163 4.483 4.320 0.000 0.000 0.195 197 K C 0.141 176.654 176.600 -0.144 0.000 1.144 197 K CA -0.063 56.071 56.287 -0.255 0.000 1.084 197 K CB 0.640 32.944 32.500 -0.327 0.000 0.877 197 K HN 0.494 nan 8.250 nan 0.000 0.540 198 K N 0.000 120.329 120.400 -0.119 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 198 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543