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 1twr_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.292 177.300 -0.013 0.000 1.155 10 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 10 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 11 Q N 0.654 120.447 119.800 -0.013 0.000 2.163 11 Q HA 0.000 4.488 4.340 0.246 0.000 0.198 11 Q C -0.236 175.753 176.000 -0.018 0.000 0.954 11 Q CA 0.946 56.741 55.803 -0.014 0.000 0.851 11 Q CB 0.376 29.107 28.738 -0.012 0.000 0.928 11 Q HN 0.505 nan 8.270 nan 0.000 0.459 12 D N 1.542 121.930 120.400 -0.020 0.000 2.350 12 D HA -0.022 4.765 4.640 0.246 0.000 0.249 12 D C 1.209 177.487 176.300 -0.037 0.000 1.119 12 D CA -0.090 53.894 54.000 -0.026 0.000 0.886 12 D CB 1.583 42.370 40.800 -0.022 0.000 1.195 12 D HN 0.121 nan 8.370 nan 0.000 0.437 13 L N 3.692 124.887 121.223 -0.047 0.000 2.081 13 L HA -0.257 4.231 4.340 0.246 0.000 0.212 13 L C 2.223 179.030 176.870 -0.106 0.000 1.080 13 L CA 2.036 56.835 54.840 -0.068 0.000 0.754 13 L CB -0.829 41.188 42.059 -0.069 0.000 0.893 13 L HN 0.483 nan 8.230 nan 0.000 0.433 14 S N -1.541 114.103 115.700 -0.092 0.000 2.383 14 S HA -0.173 4.445 4.470 0.246 0.000 0.227 14 S C 1.771 176.339 174.600 -0.053 0.000 1.026 14 S CA 1.144 59.282 58.200 -0.102 0.000 0.981 14 S CB -0.658 62.527 63.200 -0.025 0.000 0.818 14 S HN 0.664 nan 8.310 nan 0.000 0.472 15 E N 1.630 121.813 120.200 -0.029 0.000 2.152 15 E HA 0.103 4.600 4.350 0.246 0.000 0.192 15 E C 2.401 178.992 176.600 -0.015 0.000 0.983 15 E CA 0.776 57.171 56.400 -0.009 0.000 0.818 15 E CB -0.348 29.347 29.700 -0.008 0.000 0.758 15 E HN 0.705 nan 8.360 nan 0.000 0.467 16 A N 1.308 124.109 122.820 -0.032 0.000 1.898 16 A HA -0.130 4.337 4.320 0.246 0.000 0.216 16 A C 2.174 179.740 177.584 -0.030 0.000 1.181 16 A CA 0.901 52.920 52.037 -0.030 0.000 0.620 16 A CB -0.531 18.449 19.000 -0.035 0.000 0.819 16 A HN 0.104 nan 8.150 nan 0.000 0.442 17 L N -0.677 120.506 121.223 -0.066 0.000 1.994 17 L HA -0.209 4.279 4.340 0.246 0.000 0.208 17 L C 2.645 179.556 176.870 0.069 0.000 1.071 17 L CA 1.993 56.801 54.840 -0.054 0.000 0.745 17 L CB -0.509 41.349 42.059 -0.334 0.000 0.892 17 L HN 0.434 nan 8.230 nan 0.000 0.431 18 K N 0.009 120.464 120.400 0.091 0.000 2.034 18 K HA -0.283 4.185 4.320 0.246 0.000 0.214 18 K C 2.207 178.833 176.600 0.044 0.000 1.051 18 K CA 1.977 58.338 56.287 0.124 0.000 0.931 18 K CB -0.128 32.431 32.500 0.098 0.000 0.715 18 K HN 0.212 nan 8.250 nan 0.000 0.446 19 E N 0.252 120.461 120.200 0.015 0.000 2.107 19 E HA -0.129 4.369 4.350 0.246 0.000 0.191 19 E C 1.651 178.240 176.600 -0.017 0.000 0.982 19 E CA 1.112 57.508 56.400 -0.007 0.000 0.809 19 E CB -0.017 29.678 29.700 -0.008 0.000 0.756 19 E HN 0.394 nan 8.360 nan 0.000 0.459 20 A N 0.593 123.407 122.820 -0.011 0.000 2.014 20 A HA -0.086 4.382 4.320 0.246 0.000 0.218 20 A C 2.145 179.700 177.584 -0.048 0.000 1.163 20 A CA 1.820 53.845 52.037 -0.020 0.000 0.652 20 A CB -0.556 18.440 19.000 -0.007 0.000 0.808 20 A HN 0.382 nan 8.150 nan 0.000 0.449 21 T N -3.392 111.125 114.554 -0.061 0.000 3.145 21 T HA 0.217 4.715 4.350 0.246 0.000 0.255 21 T C 1.329 175.878 174.700 -0.252 0.000 1.039 21 T CA 0.456 62.428 62.100 -0.212 0.000 0.928 21 T CB 0.182 68.914 68.868 -0.227 0.000 1.029 21 T HN 0.441 nan 8.240 nan 0.000 0.554 22 K N 1.554 121.880 120.400 -0.122 0.000 2.057 22 K HA -0.156 4.312 4.320 0.246 0.000 0.207 22 K C 2.202 178.754 176.600 -0.079 0.000 1.049 22 K CA 1.401 57.630 56.287 -0.095 0.000 0.931 22 K CB -0.080 32.382 32.500 -0.063 0.000 0.714 22 K HN 0.522 nan 8.250 nan 0.000 0.440 23 E N 0.400 120.550 120.200 -0.085 0.000 2.028 23 E HA -0.155 4.343 4.350 0.246 0.000 0.191 23 E C 1.979 178.540 176.600 -0.066 0.000 0.988 23 E CA 1.656 58.022 56.400 -0.056 0.000 0.799 23 E CB 0.023 29.696 29.700 -0.045 0.000 0.755 23 E HN 0.273 nan 8.360 nan 0.000 0.447 24 V N -0.482 119.341 119.914 -0.152 0.000 2.594 24 V HA -0.204 4.064 4.120 0.246 0.000 0.253 24 V C 2.516 178.516 176.094 -0.157 0.000 1.069 24 V CA 2.141 64.347 62.300 -0.155 0.000 1.082 24 V CB -0.914 30.777 31.823 -0.221 0.000 0.680 24 V HN 0.355 nan 8.190 nan 0.000 0.469 25 H N 1.551 120.374 119.070 -0.412 0.000 2.353 25 H HA -0.104 4.598 4.556 0.243 0.000 0.300 25 H C 2.216 177.567 175.328 0.039 0.000 1.090 25 H CA 2.357 58.309 56.048 -0.162 0.000 1.327 25 H CB -0.361 29.296 29.762 -0.175 0.000 1.383 25 H HN 0.528 nan 8.280 nan 0.000 0.508 26 T N 0.594 115.268 114.554 0.199 0.000 2.904 26 T HA -0.117 4.380 4.350 0.246 0.000 0.267 26 T C 2.020 176.789 174.700 0.116 0.000 1.059 26 T CA 1.093 63.289 62.100 0.161 0.000 1.137 26 T CB -0.051 68.866 68.868 0.081 0.000 0.879 26 T HN 0.401 nan 8.240 nan 0.000 0.467 27 Q N 0.426 120.279 119.800 0.089 0.000 2.084 27 Q HA -0.051 4.436 4.340 0.246 0.000 0.202 27 Q C 2.536 178.620 176.000 0.140 0.000 0.978 27 Q CA 1.338 57.197 55.803 0.092 0.000 0.844 27 Q CB -0.220 28.560 28.738 0.070 0.000 0.898 27 Q HN 0.565 nan 8.270 nan 0.000 0.426 28 A N 0.433 123.359 122.820 0.177 0.000 1.969 28 A HA -0.203 4.265 4.320 0.246 0.000 0.218 28 A C 1.780 179.473 177.584 0.181 0.000 1.169 28 A CA 1.491 53.692 52.037 0.274 0.000 0.635 28 A CB -0.433 18.767 19.000 0.333 0.000 0.810 28 A HN 0.499 nan 8.150 nan 0.000 0.445 29 E N -0.012 120.261 120.200 0.122 0.000 2.107 29 E HA -0.157 4.341 4.350 0.246 0.000 0.191 29 E C 1.310 177.946 176.600 0.061 0.000 0.982 29 E CA 1.117 57.570 56.400 0.087 0.000 0.809 29 E CB -0.038 29.753 29.700 0.152 0.000 0.756 29 E HN 0.546 nan 8.360 nan 0.000 0.459 30 N N 0.602 119.349 118.700 0.078 0.000 2.457 30 N HA 0.020 4.908 4.740 0.246 0.000 0.180 30 N C -0.047 175.502 175.510 0.064 0.000 1.050 30 N CA 0.663 53.750 53.050 0.062 0.000 0.906 30 N CB -0.103 38.421 38.487 0.062 0.000 0.968 30 N HN 0.113 nan 8.380 nan 0.000 0.445 31 A N 1.194 124.069 122.820 0.092 0.000 2.561 31 A HA -0.090 4.378 4.320 0.246 0.000 0.234 31 A C 1.490 179.119 177.584 0.075 0.000 1.055 31 A CA -0.022 52.086 52.037 0.120 0.000 0.756 31 A CB 0.207 19.341 19.000 0.223 0.000 0.986 31 A HN 0.359 nan 8.150 nan 0.000 0.505 32 E N 1.594 121.852 120.200 0.097 0.000 2.038 32 E HA -0.234 4.264 4.350 0.246 0.000 0.195 32 E C 1.448 178.088 176.600 0.067 0.000 1.000 32 E CA 1.808 58.252 56.400 0.073 0.000 0.803 32 E CB -0.203 29.547 29.700 0.083 0.000 0.750 32 E HN 0.811 nan 8.360 nan 0.000 0.448 33 F N 0.699 120.641 119.950 -0.014 0.000 2.091 33 F HA -0.267 4.408 4.527 0.246 0.000 0.299 33 F C 2.246 177.996 175.800 -0.084 0.000 1.103 33 F CA 1.631 59.613 58.000 -0.030 0.000 1.228 33 F CB -0.108 38.897 39.000 0.009 0.000 0.984 33 F HN 0.110 nan 8.300 nan 0.000 0.477 34 M N -0.079 119.435 119.600 -0.143 0.000 2.175 34 M HA -0.128 4.500 4.480 0.246 0.000 0.264 34 M C 2.236 178.478 176.300 -0.096 0.000 1.063 34 M CA 1.424 56.580 55.300 -0.240 0.000 1.119 34 M CB -1.071 31.282 32.600 -0.412 0.000 1.377 34 M HN 0.174 nan 8.290 nan 0.000 0.415 35 R N 0.160 120.624 120.500 -0.060 0.000 2.073 35 R HA -0.148 4.340 4.340 0.246 0.000 0.234 35 R C 1.869 178.146 176.300 -0.039 0.000 1.134 35 R CA 1.655 57.739 56.100 -0.027 0.000 0.952 35 R CB -0.638 29.657 30.300 -0.008 0.000 0.850 35 R HN 0.414 nan 8.270 nan 0.000 0.433 36 N N 0.446 119.095 118.700 -0.085 0.000 2.104 36 N HA -0.189 4.699 4.740 0.246 0.000 0.190 36 N C 1.435 176.867 175.510 -0.130 0.000 1.024 36 N CA 1.188 54.162 53.050 -0.127 0.000 0.853 36 N CB -0.377 37.992 38.487 -0.197 0.000 1.008 36 N HN 0.066 nan 8.380 nan 0.000 0.424 37 F N 1.800 121.560 119.950 -0.315 0.000 2.026 37 F HA -0.204 4.472 4.527 0.249 0.000 0.296 37 F C 2.238 177.947 175.800 -0.152 0.000 1.133 37 F CA 1.591 59.430 58.000 -0.268 0.000 1.188 37 F CB -0.787 38.035 39.000 -0.297 0.000 0.968 37 F HN 0.098 nan 8.300 nan 0.000 0.476 38 Q N -0.174 119.741 119.800 0.190 0.000 2.173 38 Q HA -0.234 4.254 4.340 0.246 0.000 0.208 38 Q C 1.343 177.376 176.000 0.055 0.000 0.989 38 Q CA 1.817 57.677 55.803 0.095 0.000 0.872 38 Q CB -0.376 28.381 28.738 0.032 0.000 0.909 38 Q HN 0.411 nan 8.270 nan 0.000 0.420 39 K N -0.244 120.167 120.400 0.019 0.000 2.627 39 K HA 0.123 4.591 4.320 0.246 0.000 0.212 39 K C 0.686 177.268 176.600 -0.031 0.000 1.041 39 K CA 0.404 56.686 56.287 -0.009 0.000 1.205 39 K CB 0.276 32.763 32.500 -0.022 0.000 0.936 39 K HN 0.368 nan 8.250 nan 0.000 0.489 40 G N 1.763 110.550 108.800 -0.023 0.000 2.186 40 G HA2 -0.342 3.766 3.960 0.246 0.000 0.266 40 G HA3 -0.342 3.766 3.960 0.246 0.000 0.266 40 G C -0.014 174.803 174.900 -0.138 0.000 0.982 40 G CA 0.253 45.311 45.100 -0.070 0.000 0.670 40 G HN 0.505 nan 8.290 nan 0.000 0.533 41 Q N -0.064 119.646 119.800 -0.149 0.000 2.553 41 Q HA 0.539 5.027 4.340 0.246 0.000 0.221 41 Q C -0.468 175.351 176.000 -0.301 0.000 1.219 41 Q CA -0.051 55.645 55.803 -0.178 0.000 0.955 41 Q CB 1.675 30.333 28.738 -0.133 0.000 1.399 41 Q HN 0.409 nan 8.270 nan 0.000 0.551 42 V N 1.697 121.406 119.914 -0.342 0.000 2.777 42 V HA 0.533 4.801 4.120 0.246 0.000 0.306 42 V C -0.460 175.461 176.094 -0.288 0.000 1.112 42 V CA -0.367 61.656 62.300 -0.462 0.000 0.917 42 V CB 2.423 33.718 31.823 -0.880 0.000 1.018 42 V HN 0.754 nan 8.190 nan 0.000 0.426 43 T N 3.695 118.133 114.554 -0.194 0.000 2.937 43 T HA 0.550 5.048 4.350 0.246 0.000 0.283 43 T C 1.020 175.685 174.700 -0.058 0.000 1.012 43 T CA -0.713 61.326 62.100 -0.101 0.000 0.997 43 T CB 1.606 70.444 68.868 -0.051 0.000 1.136 43 T HN 0.624 nan 8.240 nan 0.000 0.551 44 R N 0.702 121.189 120.500 -0.022 0.000 2.073 44 R HA -0.071 4.416 4.340 0.246 0.000 0.234 44 R C 1.770 178.062 176.300 -0.013 0.000 1.134 44 R CA 1.663 57.767 56.100 0.006 0.000 0.952 44 R CB -0.968 29.371 30.300 0.065 0.000 0.850 44 R HN 0.722 nan 8.270 nan 0.000 0.433 45 D N -0.296 120.107 120.400 0.004 0.000 2.144 45 D HA -0.099 4.689 4.640 0.246 0.000 0.199 45 D C 1.870 178.205 176.300 0.058 0.000 0.984 45 D CA 1.563 55.573 54.000 0.016 0.000 0.834 45 D CB -0.416 40.406 40.800 0.036 0.000 0.955 45 D HN 0.393 nan 8.370 nan 0.000 0.465 46 G N -0.065 108.794 108.800 0.097 0.000 2.394 46 G HA2 -0.242 3.866 3.960 0.246 0.000 0.215 46 G HA3 -0.242 3.866 3.960 0.246 0.000 0.215 46 G C 1.452 176.501 174.900 0.248 0.000 1.165 46 G CA 0.012 45.255 45.100 0.238 0.000 0.784 46 G HN 0.186 nan 8.290 nan 0.000 0.535 47 F N 1.545 121.454 119.950 -0.069 0.000 2.186 47 F HA 0.094 4.770 4.527 0.248 0.000 0.299 47 F C 2.655 178.296 175.800 -0.265 0.000 1.090 47 F CA 1.385 59.288 58.000 -0.162 0.000 1.307 47 F CB -0.020 38.748 39.000 -0.386 0.000 1.019 47 F HN 0.027 nan 8.300 nan 0.000 0.489 48 K N 0.100 120.337 120.400 -0.272 0.000 2.032 48 K HA -0.185 4.283 4.320 0.246 0.000 0.209 48 K C 2.140 178.728 176.600 -0.021 0.000 1.048 48 K CA 1.769 57.896 56.287 -0.267 0.000 0.927 48 K CB -0.529 31.807 32.500 -0.273 0.000 0.712 48 K HN 0.314 nan 8.250 nan 0.000 0.441 49 L N 0.727 121.969 121.223 0.033 0.000 2.079 49 L HA -0.206 4.282 4.340 0.246 0.000 0.210 49 L C 2.325 179.180 176.870 -0.025 0.000 1.081 49 L CA 0.954 55.827 54.840 0.056 0.000 0.752 49 L CB -0.377 41.707 42.059 0.041 0.000 0.896 49 L HN 0.046 nan 8.230 nan 0.000 0.433 50 V N -0.708 119.164 119.914 -0.070 0.000 2.358 50 V HA -0.282 3.986 4.120 0.246 0.000 0.246 50 V C 2.532 178.495 176.094 -0.219 0.000 1.047 50 V CA 1.401 63.654 62.300 -0.079 0.000 1.035 50 V CB -0.333 31.522 31.823 0.052 0.000 0.658 50 V HN 0.358 nan 8.190 nan 0.000 0.452 51 M N -0.128 119.248 119.600 -0.374 0.000 2.132 51 M HA -0.073 4.555 4.480 0.246 0.000 0.263 51 M C 2.427 178.611 176.300 -0.193 0.000 1.065 51 M CA 2.088 57.164 55.300 -0.374 0.000 1.122 51 M CB -1.519 30.829 32.600 -0.421 0.000 1.365 51 M HN 0.394 nan 8.290 nan 0.000 0.411 52 A N -0.079 122.693 122.820 -0.081 0.000 1.902 52 A HA -0.129 4.339 4.320 0.246 0.000 0.217 52 A C 2.521 180.113 177.584 0.013 0.000 1.181 52 A CA 2.179 54.186 52.037 -0.049 0.000 0.623 52 A CB -0.860 18.152 19.000 0.020 0.000 0.818 52 A HN 0.479 nan 8.150 nan 0.000 0.443 53 S N 0.012 115.724 115.700 0.021 0.000 2.359 53 S HA -0.153 4.464 4.470 0.246 0.000 0.224 53 S C 1.844 176.388 174.600 -0.094 0.000 1.035 53 S CA 1.619 59.834 58.200 0.025 0.000 1.018 53 S CB -0.555 62.617 63.200 -0.047 0.000 0.876 53 S HN 0.510 nan 8.310 nan 0.000 0.448 54 L N -0.053 121.062 121.223 -0.182 0.000 2.042 54 L HA -0.185 4.302 4.340 0.246 0.000 0.210 54 L C 2.382 179.186 176.870 -0.110 0.000 1.076 54 L CA 1.840 56.540 54.840 -0.234 0.000 0.749 54 L CB -0.722 41.046 42.059 -0.484 0.000 0.893 54 L HN 0.357 nan 8.230 nan 0.000 0.432 55 Y N 0.520 120.682 120.300 -0.230 0.000 2.128 55 Y HA -0.330 4.371 4.550 0.251 0.000 0.284 55 Y C 2.604 178.391 175.900 -0.188 0.000 1.154 55 Y CA 2.006 59.981 58.100 -0.208 0.000 1.149 55 Y CB -0.551 37.719 38.460 -0.316 0.000 0.976 55 Y HN 0.200 nan 8.280 nan 0.000 0.505 56 H N -0.552 118.374 119.070 -0.240 0.000 2.353 56 H HA -0.128 4.574 4.556 0.244 0.000 0.300 56 H C 2.271 177.372 175.328 -0.378 0.000 1.090 56 H CA 2.030 57.864 56.048 -0.357 0.000 1.327 56 H CB -0.198 29.471 29.762 -0.155 0.000 1.383 56 H HN 0.346 nan 8.280 nan 0.000 0.508 57 I N -0.363 120.028 120.570 -0.298 0.000 2.252 57 I HA -0.289 4.028 4.170 0.246 0.000 0.245 57 I C 1.573 177.387 176.117 -0.504 0.000 1.102 57 I CA 1.217 62.177 61.300 -0.568 0.000 1.385 57 I CB -0.206 37.250 38.000 -0.908 0.000 1.064 57 I HN 0.252 nan 8.210 nan 0.000 0.414 58 Y N 0.070 120.185 120.300 -0.308 0.000 2.373 58 Y HA -0.122 4.575 4.550 0.246 0.000 0.293 58 Y C 2.431 178.216 175.900 -0.192 0.000 1.129 58 Y CA 0.824 58.801 58.100 -0.205 0.000 1.226 58 Y CB -0.542 37.858 38.460 -0.099 0.000 1.000 58 Y HN -0.092 nan 8.280 nan 0.000 0.549 59 V N -0.527 119.279 119.914 -0.181 0.000 2.307 59 V HA -0.325 3.943 4.120 0.246 0.000 0.245 59 V C 2.478 178.504 176.094 -0.113 0.000 1.045 59 V CA 1.787 63.969 62.300 -0.197 0.000 1.024 59 V CB -1.269 30.296 31.823 -0.430 0.000 0.651 59 V HN 0.427 nan 8.190 nan 0.000 0.449 60 A N -0.177 122.527 122.820 -0.193 0.000 1.877 60 A HA -0.187 4.280 4.320 0.246 0.000 0.216 60 A C 2.159 179.580 177.584 -0.271 0.000 1.186 60 A CA 2.103 53.961 52.037 -0.297 0.000 0.620 60 A CB -0.613 18.083 19.000 -0.506 0.000 0.822 60 A HN 0.458 nan 8.150 nan 0.000 0.443 61 L N 0.133 121.217 121.223 -0.232 0.000 2.017 61 L HA -0.134 4.354 4.340 0.246 0.000 0.208 61 L C 2.054 178.927 176.870 0.005 0.000 1.073 61 L CA 2.526 57.279 54.840 -0.145 0.000 0.745 61 L CB -0.673 41.273 42.059 -0.188 0.000 0.894 61 L HN 0.514 nan 8.230 nan 0.000 0.432 62 E N -0.821 119.437 120.200 0.097 0.000 2.274 62 E HA -0.216 4.282 4.350 0.246 0.000 0.194 62 E C 1.948 178.614 176.600 0.110 0.000 0.996 62 E CA 0.855 57.366 56.400 0.184 0.000 0.840 62 E CB -0.013 29.837 29.700 0.250 0.000 0.772 62 E HN 0.646 nan 8.360 nan 0.000 0.491 63 E N 0.914 121.151 120.200 0.062 0.000 2.072 63 E HA -0.185 4.313 4.350 0.246 0.000 0.190 63 E C 1.643 178.270 176.600 0.045 0.000 0.982 63 E CA 0.769 57.210 56.400 0.069 0.000 0.803 63 E CB 0.285 30.055 29.700 0.116 0.000 0.755 63 E HN 0.111 nan 8.360 nan 0.000 0.453 64 E N 0.503 120.710 120.200 0.011 0.000 2.152 64 E HA -0.096 4.401 4.350 0.246 0.000 0.192 64 E C 2.191 178.711 176.600 -0.132 0.000 0.983 64 E CA 0.459 56.836 56.400 -0.038 0.000 0.818 64 E CB -0.056 29.605 29.700 -0.066 0.000 0.758 64 E HN 0.439 nan 8.360 nan 0.000 0.467 65 I N 1.337 121.829 120.570 -0.130 0.000 2.226 65 I HA -0.221 4.097 4.170 0.246 0.000 0.245 65 I C 2.235 178.284 176.117 -0.113 0.000 1.100 65 I CA 0.968 62.113 61.300 -0.258 0.000 1.374 65 I CB -0.119 37.909 38.000 0.046 0.000 1.057 65 I HN -0.011 nan 8.210 nan 0.000 0.413 66 E N 0.576 120.785 120.200 0.014 0.000 2.110 66 E HA -0.234 4.264 4.350 0.246 0.000 0.193 66 E C 2.157 178.716 176.600 -0.068 0.000 0.988 66 E CA 0.895 57.299 56.400 0.006 0.000 0.804 66 E CB -0.338 29.396 29.700 0.057 0.000 0.745 66 E HN 0.422 nan 8.360 nan 0.000 0.458 67 R N 0.740 121.204 120.500 -0.061 0.000 2.115 67 R HA -0.079 4.408 4.340 0.246 0.000 0.230 67 R C 0.557 176.806 176.300 -0.085 0.000 1.111 67 R CA 1.337 57.401 56.100 -0.059 0.000 0.976 67 R CB 0.060 30.338 30.300 -0.037 0.000 0.870 67 R HN 0.052 nan 8.270 nan 0.000 0.445 68 N N 0.004 118.623 118.700 -0.134 0.000 2.204 68 N HA 0.003 4.891 4.740 0.246 0.000 0.219 68 N C 0.562 176.016 175.510 -0.093 0.000 1.151 68 N CA -0.109 52.874 53.050 -0.111 0.000 0.867 68 N CB 0.760 39.174 38.487 -0.121 0.000 1.043 68 N HN 0.274 nan 8.380 nan 0.000 0.516 69 K N 0.825 121.096 120.400 -0.215 0.000 2.281 69 K HA -0.113 4.355 4.320 0.246 0.000 0.203 69 K C 0.938 177.382 176.600 -0.259 0.000 1.046 69 K CA 1.314 57.355 56.287 -0.409 0.000 0.938 69 K CB 0.041 31.855 32.500 -1.144 0.000 0.737 69 K HN 0.274 nan 8.250 nan 0.000 0.458 70 E N 1.079 121.189 120.200 -0.151 0.000 2.400 70 E HA 0.029 4.527 4.350 0.246 0.000 0.195 70 E C 0.070 176.655 176.600 -0.026 0.000 1.012 70 E CA -0.228 56.121 56.400 -0.085 0.000 0.875 70 E CB 0.539 30.195 29.700 -0.072 0.000 0.859 70 E HN 0.225 nan 8.360 nan 0.000 0.498 71 S N 1.996 117.698 115.700 0.003 0.000 2.549 71 S HA 0.015 4.633 4.470 0.246 0.000 0.286 71 S C -1.532 173.098 174.600 0.050 0.000 1.314 71 S CA -1.253 56.966 58.200 0.032 0.000 1.062 71 S CB 0.735 63.968 63.200 0.054 0.000 0.865 71 S HN -0.029 nan 8.310 nan 0.000 0.498 72 P HA -0.026 nan 4.420 nan 0.000 0.234 72 P C 1.235 178.555 177.300 0.034 0.000 1.167 72 P CA 0.696 63.807 63.100 0.019 0.000 0.763 72 P CB -0.319 31.386 31.700 0.008 0.000 0.835 73 V N -6.262 113.695 119.914 0.073 0.000 3.406 73 V HA 0.128 4.396 4.120 0.246 0.000 0.263 73 V C 1.642 177.836 176.094 0.167 0.000 1.172 73 V CA 0.826 63.185 62.300 0.097 0.000 1.140 73 V CB -1.248 30.640 31.823 0.108 0.000 0.784 73 V HN -0.039 nan 8.190 nan 0.000 0.467 74 F N 0.290 120.253 119.950 0.021 0.000 2.675 74 F HA 0.612 5.209 4.527 0.117 0.000 0.315 74 F C 2.275 178.096 175.800 0.034 0.000 0.888 74 F CA 0.523 58.553 58.000 0.049 0.000 1.100 74 F CB 0.056 39.100 39.000 0.073 0.000 0.908 74 F HN 0.073 nan 8.300 nan 0.000 0.657 75 A N 1.653 124.527 122.820 0.089 0.000 1.969 75 A HA -0.250 4.217 4.320 0.246 0.000 0.223 75 A C -0.460 177.050 177.584 -0.124 0.000 1.218 75 A CA 2.648 54.688 52.037 0.006 0.000 0.667 75 A CB -2.250 16.745 19.000 -0.010 0.000 0.826 75 A HN 0.401 nan 8.150 nan 0.000 0.472 76 P HA -0.089 nan 4.420 nan 0.000 0.218 76 P C 1.047 178.137 177.300 -0.349 0.000 1.148 76 P CA 1.747 64.712 63.100 -0.225 0.000 0.822 76 P CB -0.154 31.440 31.700 -0.178 0.000 0.784 77 V N -5.871 113.743 119.914 -0.500 0.000 3.177 77 V HA 0.240 4.508 4.120 0.246 0.000 0.342 77 V C 0.024 175.912 176.094 -0.342 0.000 1.379 77 V CA -0.802 61.166 62.300 -0.553 0.000 1.191 77 V CB -1.632 29.725 31.823 -0.776 0.000 1.167 77 V HN -0.067 nan 8.190 nan 0.000 0.471 78 Y N 1.866 121.873 120.300 -0.488 0.000 2.539 78 Y HA 0.621 5.312 4.550 0.236 0.000 0.352 78 Y C -0.663 175.030 175.900 -0.346 0.000 1.004 78 Y CA -1.784 56.241 58.100 -0.125 0.000 1.278 78 Y CB 0.473 38.946 38.460 0.021 0.000 1.136 78 Y HN 0.295 nan 8.280 nan 0.000 0.528 79 F N 8.901 128.744 119.950 -0.178 0.000 2.622 79 F HA 0.316 4.985 4.527 0.237 0.000 0.338 79 F C -1.652 173.989 175.800 -0.265 0.000 1.334 79 F CA -1.994 55.913 58.000 -0.156 0.000 1.179 79 F CB 0.836 39.952 39.000 0.193 0.000 1.471 79 F HN 0.398 nan 8.300 nan 0.000 0.576 80 P HA -0.198 nan 4.420 nan 0.000 0.215 80 P C 1.168 178.496 177.300 0.046 0.000 1.153 80 P CA 1.690 64.666 63.100 -0.206 0.000 0.853 80 P CB 0.578 32.080 31.700 -0.330 0.000 0.788 81 E N 0.320 120.544 120.200 0.040 0.000 2.072 81 E HA -0.140 4.358 4.350 0.246 0.000 0.190 81 E C 1.979 178.645 176.600 0.109 0.000 0.982 81 E CA 1.148 57.629 56.400 0.135 0.000 0.803 81 E CB -0.458 29.286 29.700 0.074 0.000 0.755 81 E HN 0.370 nan 8.360 nan 0.000 0.453 82 E N 0.070 120.279 120.200 0.016 0.000 2.216 82 E HA 0.020 4.518 4.350 0.246 0.000 0.192 82 E C 1.892 178.349 176.600 -0.238 0.000 0.988 82 E CA 0.516 56.804 56.400 -0.187 0.000 0.834 82 E CB 0.107 29.551 29.700 -0.427 0.000 0.772 82 E HN 0.174 nan 8.360 nan 0.000 0.479 83 L N 0.230 121.353 121.223 -0.167 0.000 2.642 83 L HA 0.129 4.617 4.340 0.246 0.000 0.233 83 L C 0.689 177.499 176.870 -0.101 0.000 1.077 83 L CA -0.315 54.386 54.840 -0.232 0.000 0.879 83 L CB -0.177 41.440 42.059 -0.737 0.000 1.151 83 L HN 0.269 nan 8.230 nan 0.000 0.495 84 H N 1.141 120.170 119.070 -0.069 0.000 3.140 84 H HA 0.011 4.713 4.556 0.244 0.000 0.316 84 H C 0.071 175.341 175.328 -0.097 0.000 0.986 84 H CA 0.229 56.287 56.048 0.016 0.000 1.397 84 H CB 0.793 30.572 29.762 0.029 0.000 1.377 84 H HN 0.129 nan 8.280 nan 0.000 0.585 85 R N 3.173 123.585 120.500 -0.147 0.000 2.344 85 R HA 0.009 4.496 4.340 0.246 0.000 0.209 85 R C 2.129 178.339 176.300 -0.151 0.000 0.886 85 R CA 0.213 56.079 56.100 -0.389 0.000 1.040 85 R CB -0.101 29.678 30.300 -0.868 0.000 1.114 85 R HN 0.695 nan 8.270 nan 0.000 0.547 86 K N 1.562 121.977 120.400 0.026 0.000 2.034 86 K HA -0.153 4.315 4.320 0.246 0.000 0.214 86 K C 1.889 178.568 176.600 0.131 0.000 1.051 86 K CA 2.000 58.353 56.287 0.111 0.000 0.931 86 K CB -0.087 32.499 32.500 0.143 0.000 0.715 86 K HN 0.079 nan 8.250 nan 0.000 0.446 87 A N 0.756 123.664 122.820 0.147 0.000 1.902 87 A HA -0.093 4.375 4.320 0.246 0.000 0.217 87 A C 2.347 179.940 177.584 0.016 0.000 1.181 87 A CA 1.923 54.028 52.037 0.113 0.000 0.623 87 A CB -0.891 18.209 19.000 0.166 0.000 0.818 87 A HN 0.542 nan 8.150 nan 0.000 0.443 88 A N -0.352 122.432 122.820 -0.061 0.000 1.933 88 A HA -0.035 4.432 4.320 0.246 0.000 0.218 88 A C 2.154 179.709 177.584 -0.048 0.000 1.175 88 A CA 1.518 53.498 52.037 -0.096 0.000 0.628 88 A CB -0.564 18.311 19.000 -0.208 0.000 0.814 88 A HN 0.472 nan 8.150 nan 0.000 0.444 89 L N -0.818 120.392 121.223 -0.021 0.000 2.093 89 L HA -0.176 4.312 4.340 0.246 0.000 0.208 89 L C 2.557 179.304 176.870 -0.206 0.000 1.085 89 L CA 1.441 56.250 54.840 -0.051 0.000 0.755 89 L CB -0.527 41.547 42.059 0.025 0.000 0.904 89 L HN 0.454 nan 8.230 nan 0.000 0.435 90 E N -0.428 119.673 120.200 -0.164 0.000 2.058 90 E HA -0.255 4.243 4.350 0.246 0.000 0.194 90 E C 2.297 178.635 176.600 -0.437 0.000 0.997 90 E CA 1.114 57.279 56.400 -0.393 0.000 0.801 90 E CB -0.060 29.659 29.700 0.031 0.000 0.746 90 E HN 0.441 nan 8.360 nan 0.000 0.450 91 Q N 0.801 120.492 119.800 -0.180 0.000 2.061 91 Q HA -0.194 4.294 4.340 0.246 0.000 0.204 91 Q C 1.850 177.770 176.000 -0.134 0.000 0.984 91 Q CA 1.340 57.070 55.803 -0.122 0.000 0.846 91 Q CB -0.357 28.344 28.738 -0.062 0.000 0.902 91 Q HN 0.314 nan 8.270 nan 0.000 0.421 92 D N 0.506 120.855 120.400 -0.086 0.000 2.117 92 D HA -0.099 4.689 4.640 0.246 0.000 0.197 92 D C 2.099 178.480 176.300 0.135 0.000 0.987 92 D CA 0.770 54.821 54.000 0.085 0.000 0.829 92 D CB -0.217 40.713 40.800 0.218 0.000 0.961 92 D HN 0.193 nan 8.370 nan 0.000 0.460 93 L N 0.390 121.490 121.223 -0.205 0.000 2.291 93 L HA -0.025 4.463 4.340 0.246 0.000 0.214 93 L C 2.332 178.978 176.870 -0.373 0.000 1.120 93 L CA 0.575 55.255 54.840 -0.267 0.000 0.799 93 L CB -0.255 41.312 42.059 -0.820 0.000 0.925 93 L HN -0.034 nan 8.230 nan 0.000 0.446 94 A N -0.327 122.162 122.820 -0.552 0.000 2.014 94 A HA -0.207 4.261 4.320 0.246 0.000 0.218 94 A C 2.073 179.665 177.584 0.014 0.000 1.163 94 A CA 1.055 52.966 52.037 -0.210 0.000 0.652 94 A CB -0.486 18.464 19.000 -0.082 0.000 0.808 94 A HN 0.417 nan 8.150 nan 0.000 0.449 95 F N -1.095 118.755 119.950 -0.166 0.000 2.149 95 F HA 0.002 4.676 4.527 0.245 0.000 0.294 95 F C 1.878 177.543 175.800 -0.225 0.000 1.095 95 F CA 1.100 58.947 58.000 -0.254 0.000 1.276 95 F CB -0.514 38.206 39.000 -0.466 0.000 1.023 95 F HN 0.340 nan 8.300 nan 0.000 0.480 96 W N -1.209 120.028 121.300 -0.105 0.000 2.381 96 W HA -0.152 4.656 4.660 0.246 0.000 0.301 96 W C 1.619 177.950 176.519 -0.313 0.000 1.205 96 W CA 1.187 58.388 57.345 -0.241 0.000 1.285 96 W CB -0.581 28.882 29.460 0.004 0.000 1.133 96 W HN 0.022 nan 8.180 nan 0.000 0.521 97 Y N -0.374 120.017 120.300 0.151 0.000 2.467 97 Y HA 0.405 5.103 4.550 0.247 0.000 0.250 97 Y C 1.290 177.261 175.900 0.118 0.000 1.155 97 Y CA 0.279 58.464 58.100 0.142 0.000 1.249 97 Y CB 0.270 38.856 38.460 0.210 0.000 1.146 97 Y HN -0.061 nan 8.280 nan 0.000 0.524 98 G N 1.233 110.145 108.800 0.187 0.000 2.757 98 G HA2 -0.213 3.894 3.960 0.246 0.000 0.638 98 G HA3 -0.213 3.894 3.960 0.246 0.000 0.638 98 G C -1.874 173.192 174.900 0.277 0.000 1.344 98 G CA -0.488 44.703 45.100 0.152 0.000 0.855 98 G HN 0.035 nan 8.290 nan 0.000 0.537 99 P HA -0.110 nan 4.420 nan 0.000 0.219 99 P C 1.095 178.486 177.300 0.152 0.000 1.146 99 P CA 1.303 64.529 63.100 0.210 0.000 0.808 99 P CB 0.028 31.793 31.700 0.108 0.000 0.779 100 R N -0.186 120.376 120.500 0.103 0.000 2.586 100 R HA 0.097 4.585 4.340 0.246 0.000 0.306 100 R C 1.983 178.257 176.300 -0.042 0.000 1.079 100 R CA -0.317 55.766 56.100 -0.028 0.000 1.083 100 R CB -0.553 29.744 30.300 -0.005 0.000 1.306 100 R HN 0.391 nan 8.270 nan 0.000 0.567 101 W N 0.733 122.031 121.300 -0.004 0.000 2.321 101 W HA -0.226 4.581 4.660 0.244 0.000 0.306 101 W C 0.771 177.193 176.519 -0.163 0.000 1.217 101 W CA 0.660 57.975 57.345 -0.050 0.000 1.257 101 W CB -0.713 28.723 29.460 -0.041 0.000 1.145 101 W HN 0.108 nan 8.180 nan 0.000 0.509 102 Q N 1.137 120.337 119.800 -1.000 0.000 2.234 102 Q HA -0.162 4.325 4.340 0.246 0.000 0.206 102 Q C 1.970 177.747 176.000 -0.371 0.000 0.980 102 Q CA 1.925 57.200 55.803 -0.881 0.000 0.869 102 Q CB -0.289 27.812 28.738 -1.062 0.000 0.912 102 Q HN 0.623 nan 8.270 nan 0.000 0.436 103 E N -0.531 119.511 120.200 -0.262 0.000 2.170 103 E HA -0.077 4.421 4.350 0.246 0.000 0.191 103 E C 1.931 178.499 176.600 -0.053 0.000 0.981 103 E CA 1.090 57.414 56.400 -0.126 0.000 0.830 103 E CB 0.390 30.034 29.700 -0.093 0.000 0.775 103 E HN 0.275 nan 8.360 nan 0.000 0.470 104 V N -0.215 119.683 119.914 -0.027 0.000 3.523 104 V HA 0.169 4.437 4.120 0.246 0.000 0.255 104 V C 1.164 177.242 176.094 -0.026 0.000 1.226 104 V CA -0.378 61.943 62.300 0.035 0.000 1.092 104 V CB -0.695 31.214 31.823 0.144 0.000 0.817 104 V HN 0.143 nan 8.190 nan 0.000 0.458 105 I N 1.520 121.964 120.570 -0.210 0.000 2.826 105 I HA 0.291 4.608 4.170 0.246 0.000 0.295 105 I C -1.603 174.480 176.117 -0.056 0.000 1.213 105 I CA -1.295 59.744 61.300 -0.434 0.000 1.436 105 I CB -0.377 37.351 38.000 -0.454 0.000 1.348 105 I HN 0.097 nan 8.210 nan 0.000 0.570 106 P HA 0.061 nan 4.420 nan 0.000 0.272 106 P C -1.330 176.137 177.300 0.278 0.000 1.230 106 P CA 0.136 63.322 63.100 0.144 0.000 0.788 106 P CB 0.639 32.425 31.700 0.142 0.000 0.949 107 Y N 1.356 121.656 120.300 -0.000 0.000 2.541 107 Y HA 0.223 4.919 4.550 0.244 0.000 0.350 107 Y C -0.211 175.612 175.900 -0.128 0.000 1.075 107 Y CA -0.916 57.073 58.100 -0.185 0.000 1.302 107 Y CB 0.144 38.420 38.460 -0.306 0.000 1.094 107 Y HN 0.387 nan 8.280 nan 0.000 0.579 108 T N 2.248 116.729 114.554 -0.122 0.000 2.849 108 T HA 0.331 4.829 4.350 0.246 0.000 0.284 108 T C -1.991 172.529 174.700 -0.300 0.000 1.004 108 T CA -1.756 60.242 62.100 -0.170 0.000 1.021 108 T CB 1.786 70.614 68.868 -0.067 0.000 1.013 108 T HN 0.278 nan 8.240 nan 0.000 0.527 109 P HA -0.056 nan 4.420 nan 0.000 0.216 109 P C 1.609 178.812 177.300 -0.162 0.000 1.150 109 P CA 1.571 64.548 63.100 -0.204 0.000 0.843 109 P CB -0.265 31.360 31.700 -0.125 0.000 0.787 110 A N -1.373 121.379 122.820 -0.114 0.000 1.930 110 A HA -0.171 4.297 4.320 0.246 0.000 0.217 110 A C 2.150 179.703 177.584 -0.053 0.000 1.175 110 A CA 1.648 53.639 52.037 -0.076 0.000 0.627 110 A CB -1.327 17.636 19.000 -0.062 0.000 0.815 110 A HN 0.113 nan 8.150 nan 0.000 0.443 111 M N -0.884 118.668 119.600 -0.080 0.000 2.132 111 M HA -0.209 4.419 4.480 0.246 0.000 0.263 111 M C 2.385 178.666 176.300 -0.032 0.000 1.065 111 M CA 1.671 56.960 55.300 -0.019 0.000 1.122 111 M CB -0.410 32.215 32.600 0.041 0.000 1.365 111 M HN 0.479 nan 8.290 nan 0.000 0.411 112 Q N -0.394 119.249 119.800 -0.262 0.000 2.124 112 Q HA -0.176 4.312 4.340 0.246 0.000 0.202 112 Q C 2.086 178.048 176.000 -0.063 0.000 0.977 112 Q CA 1.240 56.894 55.803 -0.248 0.000 0.850 112 Q CB -0.295 28.158 28.738 -0.475 0.000 0.901 112 Q HN 0.447 nan 8.270 nan 0.000 0.429 113 R N -0.349 120.117 120.500 -0.056 0.000 2.092 113 R HA -0.187 4.301 4.340 0.246 0.000 0.231 113 R C 2.020 178.342 176.300 0.037 0.000 1.119 113 R CA 1.127 57.214 56.100 -0.022 0.000 0.970 113 R CB -0.137 30.138 30.300 -0.043 0.000 0.864 113 R HN 0.257 nan 8.270 nan 0.000 0.440 114 Y N 0.624 120.865 120.300 -0.098 0.000 2.163 114 Y HA -0.152 4.540 4.550 0.237 0.000 0.288 114 Y C 2.076 177.891 175.900 -0.141 0.000 1.136 114 Y CA 1.120 59.151 58.100 -0.114 0.000 1.147 114 Y CB -0.521 37.861 38.460 -0.130 0.000 0.987 114 Y HN -0.172 nan 8.280 nan 0.000 0.509 115 V N 0.641 120.611 119.914 0.093 0.000 2.343 115 V HA -0.316 3.952 4.120 0.246 0.000 0.247 115 V C 2.463 178.540 176.094 -0.028 0.000 1.051 115 V CA 2.298 64.576 62.300 -0.036 0.000 1.036 115 V CB -0.660 31.208 31.823 0.075 0.000 0.654 115 V HN 0.297 nan 8.190 nan 0.000 0.451 116 K N 0.101 120.531 120.400 0.050 0.000 2.063 116 K HA -0.266 4.202 4.320 0.246 0.000 0.208 116 K C 2.365 178.979 176.600 0.024 0.000 1.048 116 K CA 1.763 58.090 56.287 0.067 0.000 0.928 116 K CB -0.119 32.403 32.500 0.037 0.000 0.713 116 K HN 0.218 nan 8.250 nan 0.000 0.442 117 R N 1.168 121.661 120.500 -0.013 0.000 2.081 117 R HA -0.034 4.454 4.340 0.246 0.000 0.235 117 R C 2.103 178.321 176.300 -0.138 0.000 1.131 117 R CA 1.341 57.412 56.100 -0.049 0.000 0.960 117 R CB -0.687 29.584 30.300 -0.048 0.000 0.856 117 R HN 0.268 nan 8.270 nan 0.000 0.436 118 L N -0.395 120.690 121.223 -0.229 0.000 2.012 118 L HA -0.241 4.247 4.340 0.246 0.000 0.210 118 L C 2.461 179.188 176.870 -0.238 0.000 1.073 118 L CA 1.598 56.223 54.840 -0.359 0.000 0.748 118 L CB -0.680 41.130 42.059 -0.415 0.000 0.891 118 L HN 0.365 nan 8.230 nan 0.000 0.431 119 H N -0.191 118.830 119.070 -0.081 0.000 2.389 119 H HA -0.126 4.579 4.556 0.248 0.000 0.299 119 H C 2.211 177.512 175.328 -0.044 0.000 1.081 119 H CA 1.264 57.279 56.048 -0.056 0.000 1.345 119 H CB 0.002 29.742 29.762 -0.037 0.000 1.393 119 H HN 0.449 nan 8.280 nan 0.000 0.520 120 E N 0.069 120.313 120.200 0.073 0.000 2.051 120 E HA -0.107 4.390 4.350 0.246 0.000 0.192 120 E C 2.435 179.050 176.600 0.026 0.000 0.991 120 E CA 1.093 57.517 56.400 0.041 0.000 0.799 120 E CB 0.121 29.837 29.700 0.026 0.000 0.748 120 E HN 0.096 nan 8.360 nan 0.000 0.449 121 V N 0.668 120.584 119.914 0.004 0.000 2.261 121 V HA -0.212 4.055 4.120 0.246 0.000 0.246 121 V C 2.357 178.462 176.094 0.019 0.000 1.047 121 V CA 2.062 64.375 62.300 0.022 0.000 1.015 121 V CB -1.002 30.835 31.823 0.023 0.000 0.642 121 V HN 0.445 nan 8.190 nan 0.000 0.446 122 G N -0.644 108.151 108.800 -0.007 0.000 2.462 122 G HA2 -0.235 3.873 3.960 0.246 0.000 0.220 122 G HA3 -0.235 3.873 3.960 0.246 0.000 0.220 122 G C 1.769 176.674 174.900 0.008 0.000 1.121 122 G CA 0.731 45.824 45.100 -0.011 0.000 0.758 122 G HN 0.471 nan 8.290 nan 0.000 0.559 123 R N -0.842 119.673 120.500 0.026 0.000 2.206 123 R HA 0.122 4.610 4.340 0.246 0.000 0.198 123 R C 2.319 178.628 176.300 0.015 0.000 0.986 123 R CA 1.351 57.462 56.100 0.019 0.000 1.029 123 R CB 0.280 30.593 30.300 0.021 0.000 0.966 123 R HN 0.465 nan 8.270 nan 0.000 0.487 124 T N -3.386 111.180 114.554 0.021 0.000 2.986 124 T HA 0.202 4.700 4.350 0.246 0.000 0.264 124 T C 0.345 175.062 174.700 0.028 0.000 0.964 124 T CA -0.326 61.787 62.100 0.021 0.000 0.895 124 T CB 0.567 69.447 68.868 0.019 0.000 1.163 124 T HN 0.013 nan 8.240 nan 0.000 0.517 125 E N 1.592 121.813 120.200 0.036 0.000 3.909 125 E HA 0.250 4.748 4.350 0.246 0.000 0.236 125 E C -2.493 174.144 176.600 0.062 0.000 1.222 125 E CA -1.739 54.690 56.400 0.049 0.000 1.205 125 E CB 1.721 31.455 29.700 0.055 0.000 1.249 125 E HN 0.187 nan 8.360 nan 0.000 0.411 126 P HA -0.280 nan 4.420 nan 0.000 0.216 126 P C 1.434 178.804 177.300 0.117 0.000 1.150 126 P CA 1.219 64.358 63.100 0.064 0.000 0.843 126 P CB 0.182 31.911 31.700 0.048 0.000 0.787 127 E N 0.226 120.488 120.200 0.104 0.000 2.273 127 E HA -0.177 4.321 4.350 0.246 0.000 0.198 127 E C 1.563 178.248 176.600 0.141 0.000 1.002 127 E CA 1.206 57.676 56.400 0.116 0.000 0.828 127 E CB -1.182 28.565 29.700 0.078 0.000 0.747 127 E HN 0.340 nan 8.360 nan 0.000 0.491 128 L N -0.006 121.303 121.223 0.144 0.000 2.554 128 L HA 0.076 4.564 4.340 0.246 0.000 0.225 128 L C 2.284 179.304 176.870 0.250 0.000 1.104 128 L CA -0.212 54.730 54.840 0.171 0.000 0.866 128 L CB -0.201 41.949 42.059 0.150 0.000 1.047 128 L HN 0.057 nan 8.230 nan 0.000 0.468 129 L N 0.238 121.610 121.223 0.249 0.000 2.081 129 L HA -0.204 4.284 4.340 0.246 0.000 0.212 129 L C 2.457 179.604 176.870 0.462 0.000 1.080 129 L CA 1.554 56.562 54.840 0.281 0.000 0.754 129 L CB -0.517 41.600 42.059 0.098 0.000 0.893 129 L HN 0.060 nan 8.230 nan 0.000 0.433 130 V N -0.386 119.842 119.914 0.524 0.000 2.453 130 V HA -0.317 3.951 4.120 0.246 0.000 0.252 130 V C 2.569 178.911 176.094 0.413 0.000 1.068 130 V CA 1.857 64.459 62.300 0.503 0.000 1.070 130 V CB -0.595 31.393 31.823 0.274 0.000 0.664 130 V HN 0.592 nan 8.190 nan 0.000 0.461 131 A N -1.443 121.555 122.820 0.297 0.000 1.933 131 A HA -0.227 4.241 4.320 0.246 0.000 0.218 131 A C 2.091 179.779 177.584 0.174 0.000 1.175 131 A CA 1.831 53.992 52.037 0.208 0.000 0.628 131 A CB -0.778 18.267 19.000 0.075 0.000 0.814 131 A HN 0.770 nan 8.150 nan 0.000 0.444 132 H N -0.994 118.213 119.070 0.228 0.000 2.415 132 H HA 0.117 4.801 4.556 0.212 0.000 0.297 132 H C 2.540 177.950 175.328 0.137 0.000 1.048 132 H CA 1.134 57.265 56.048 0.139 0.000 1.365 132 H CB -0.174 29.641 29.762 0.088 0.000 1.421 132 H HN 0.533 nan 8.280 nan 0.000 0.533 133 A N 0.923 123.990 122.820 0.412 0.000 1.969 133 A HA -0.210 4.258 4.320 0.246 0.000 0.218 133 A C 2.228 180.085 177.584 0.455 0.000 1.169 133 A CA 1.337 53.658 52.037 0.475 0.000 0.635 133 A CB -0.825 18.707 19.000 0.887 0.000 0.810 133 A HN 0.477 nan 8.150 nan 0.000 0.445 134 Y N 1.038 121.535 120.300 0.328 0.000 2.109 134 Y HA -0.149 4.544 4.550 0.239 0.000 0.285 134 Y C 2.575 178.543 175.900 0.113 0.000 1.131 134 Y CA 2.330 60.571 58.100 0.236 0.000 1.121 134 Y CB -0.905 37.707 38.460 0.254 0.000 0.987 134 Y HN 0.258 nan 8.280 nan 0.000 0.495 135 T N 1.751 116.227 114.554 -0.130 0.000 2.635 135 T HA -0.183 4.315 4.350 0.246 0.000 0.267 135 T C 1.994 176.519 174.700 -0.292 0.000 1.040 135 T CA 1.720 63.610 62.100 -0.351 0.000 1.156 135 T CB -0.201 68.473 68.868 -0.323 0.000 0.863 135 T HN 0.242 nan 8.240 nan 0.000 0.430 136 R N -0.133 120.262 120.500 -0.175 0.000 2.070 136 R HA -0.028 4.460 4.340 0.246 0.000 0.227 136 R C 2.389 178.695 176.300 0.010 0.000 1.147 136 R CA 1.501 57.504 56.100 -0.161 0.000 0.924 136 R CB -1.015 29.056 30.300 -0.382 0.000 0.827 136 R HN 0.429 nan 8.270 nan 0.000 0.431 137 Y N 0.942 121.316 120.300 0.124 0.000 2.070 137 Y HA -0.212 4.479 4.550 0.234 0.000 0.280 137 Y C 2.353 178.173 175.900 -0.133 0.000 1.148 137 Y CA 1.085 59.226 58.100 0.068 0.000 1.125 137 Y CB -0.815 37.665 38.460 0.034 0.000 0.975 137 Y HN -0.010 nan 8.280 nan 0.000 0.492 138 L N -0.492 120.679 121.223 -0.086 0.000 2.201 138 L HA -0.048 4.440 4.340 0.246 0.000 0.212 138 L C 2.471 179.274 176.870 -0.111 0.000 1.105 138 L CA 1.732 56.466 54.840 -0.175 0.000 0.775 138 L CB -1.323 40.585 42.059 -0.252 0.000 0.913 138 L HN 0.280 nan 8.230 nan 0.000 0.440 139 G N -1.187 107.554 108.800 -0.099 0.000 2.404 139 G HA2 -0.228 3.880 3.960 0.246 0.000 0.214 139 G HA3 -0.228 3.880 3.960 0.246 0.000 0.214 139 G C 1.212 176.159 174.900 0.078 0.000 1.189 139 G CA 0.616 45.710 45.100 -0.010 0.000 0.789 139 G HN 0.312 nan 8.290 nan 0.000 0.533 140 D N -0.112 120.373 120.400 0.142 0.000 2.263 140 D HA -0.058 4.730 4.640 0.246 0.000 0.208 140 D C 2.228 178.636 176.300 0.180 0.000 0.971 140 D CA 0.259 54.409 54.000 0.251 0.000 0.867 140 D CB -0.036 41.008 40.800 0.406 0.000 0.929 140 D HN 0.224 nan 8.370 nan 0.000 0.492 141 L N 0.109 121.330 121.223 -0.003 0.000 2.049 141 L HA -0.030 4.458 4.340 0.246 0.000 0.203 141 L C 2.082 178.917 176.870 -0.059 0.000 1.074 141 L CA 1.382 56.093 54.840 -0.213 0.000 0.749 141 L CB -0.671 41.135 42.059 -0.422 0.000 0.907 141 L HN -0.144 nan 8.230 nan 0.000 0.439 142 S N -0.133 115.557 115.700 -0.017 0.000 2.404 142 S HA -0.114 4.504 4.470 0.246 0.000 0.216 142 S C 1.576 176.212 174.600 0.060 0.000 1.039 142 S CA 1.257 59.470 58.200 0.021 0.000 1.062 142 S CB -1.234 61.992 63.200 0.042 0.000 1.046 142 S HN 0.579 nan 8.310 nan 0.000 0.415 143 G N 0.639 109.495 108.800 0.094 0.000 3.186 143 G HA2 0.309 4.417 3.960 0.246 0.000 0.214 143 G HA3 0.309 4.417 3.960 0.246 0.000 0.214 143 G C 1.001 175.984 174.900 0.138 0.000 1.222 143 G CA 0.475 45.635 45.100 0.101 0.000 0.921 143 G HN 0.505 nan 8.290 nan 0.000 0.504 144 G N 1.019 109.922 108.800 0.171 0.000 2.484 144 G HA2 -0.230 3.877 3.960 0.246 0.000 0.215 144 G HA3 -0.230 3.877 3.960 0.246 0.000 0.215 144 G C 1.645 176.675 174.900 0.217 0.000 1.219 144 G CA 1.133 46.406 45.100 0.288 0.000 0.791 144 G HN 0.495 nan 8.290 nan 0.000 0.550 145 Q N 0.346 120.223 119.800 0.129 0.000 2.045 145 Q HA -0.125 4.363 4.340 0.246 0.000 0.206 145 Q C 2.867 178.876 176.000 0.015 0.000 0.991 145 Q CA 2.284 58.126 55.803 0.064 0.000 0.851 145 Q CB -1.085 27.682 28.738 0.048 0.000 0.911 145 Q HN 0.526 nan 8.270 nan 0.000 0.418 146 V N -1.068 118.859 119.914 0.022 0.000 2.278 146 V HA -0.288 3.979 4.120 0.246 0.000 0.251 146 V C 1.938 178.019 176.094 -0.022 0.000 1.062 146 V CA 2.019 64.322 62.300 0.004 0.000 1.038 146 V CB -0.823 31.008 31.823 0.014 0.000 0.646 146 V HN 0.363 nan 8.190 nan 0.000 0.447 147 L N -0.215 120.976 121.223 -0.053 0.000 2.156 147 L HA -0.057 4.431 4.340 0.246 0.000 0.208 147 L C 2.844 179.602 176.870 -0.187 0.000 1.095 147 L CA 1.989 56.749 54.840 -0.133 0.000 0.770 147 L CB -0.591 41.347 42.059 -0.203 0.000 0.914 147 L HN 0.401 nan 8.230 nan 0.000 0.439 148 K N 0.863 121.074 120.400 -0.315 0.000 2.001 148 K HA -0.180 4.288 4.320 0.246 0.000 0.208 148 K C 2.098 178.587 176.600 -0.185 0.000 1.048 148 K CA 1.316 57.336 56.287 -0.445 0.000 0.932 148 K CB 0.085 32.412 32.500 -0.288 0.000 0.715 148 K HN 0.155 nan 8.250 nan 0.000 0.437 149 K N 0.696 121.040 120.400 -0.093 0.000 2.044 149 K HA -0.160 4.307 4.320 0.246 0.000 0.210 149 K C 2.195 178.768 176.600 -0.045 0.000 1.049 149 K CA 1.974 58.230 56.287 -0.053 0.000 0.927 149 K CB -0.298 32.186 32.500 -0.026 0.000 0.713 149 K HN 0.204 nan 8.250 nan 0.000 0.443 150 I N 1.089 121.652 120.570 -0.011 0.000 2.127 150 I HA -0.332 3.985 4.170 0.246 0.000 0.241 150 I C 2.618 178.718 176.117 -0.029 0.000 1.075 150 I CA 1.345 62.660 61.300 0.024 0.000 1.334 150 I CB -0.558 37.528 38.000 0.144 0.000 1.040 150 I HN 0.208 nan 8.210 nan 0.000 0.405 151 A N 1.173 123.977 122.820 -0.027 0.000 1.865 151 A HA -0.291 4.177 4.320 0.246 0.000 0.217 151 A C 2.312 179.745 177.584 -0.251 0.000 1.191 151 A CA 2.153 54.054 52.037 -0.227 0.000 0.623 151 A CB -0.988 17.812 19.000 -0.334 0.000 0.826 151 A HN 0.672 nan 8.150 nan 0.000 0.444 152 Q N -1.361 118.337 119.800 -0.170 0.000 2.170 152 Q HA -0.148 4.340 4.340 0.246 0.000 0.203 152 Q C 1.300 177.250 176.000 -0.084 0.000 0.976 152 Q CA 1.411 57.148 55.803 -0.110 0.000 0.858 152 Q CB -0.230 28.463 28.738 -0.075 0.000 0.907 152 Q HN 0.405 nan 8.270 nan 0.000 0.433 153 K N 0.234 120.586 120.400 -0.081 0.000 2.361 153 K HA 0.187 4.655 4.320 0.246 0.000 0.196 153 K C 1.636 178.192 176.600 -0.074 0.000 1.039 153 K CA 0.920 57.169 56.287 -0.063 0.000 1.001 153 K CB 0.347 32.817 32.500 -0.049 0.000 0.795 153 K HN 0.329 nan 8.250 nan 0.000 0.495 154 A N 0.227 122.983 122.820 -0.107 0.000 2.063 154 A HA 0.080 4.548 4.320 0.246 0.000 0.211 154 A C 1.672 179.179 177.584 -0.128 0.000 1.177 154 A CA 0.344 52.305 52.037 -0.126 0.000 0.759 154 A CB 0.058 18.952 19.000 -0.176 0.000 0.857 154 A HN 0.079 nan 8.150 nan 0.000 0.468 155 L N -0.190 120.950 121.223 -0.138 0.000 2.558 155 L HA 0.130 4.618 4.340 0.246 0.000 0.225 155 L C 0.362 177.227 176.870 -0.009 0.000 1.128 155 L CA 0.781 55.570 54.840 -0.085 0.000 0.868 155 L CB -0.811 41.179 42.059 -0.115 0.000 1.006 155 L HN 0.539 nan 8.230 nan 0.000 0.454 156 D N 0.353 120.736 120.400 -0.027 0.000 2.810 156 D HA -0.248 4.540 4.640 0.246 0.000 0.224 156 D C -0.059 176.251 176.300 0.018 0.000 1.222 156 D CA 0.353 54.347 54.000 -0.010 0.000 0.698 156 D CB -0.597 40.197 40.800 -0.010 0.000 0.961 156 D HN 0.175 nan 8.370 nan 0.000 0.403 157 L N 0.985 122.220 121.223 0.020 0.000 2.453 157 L HA 0.409 4.897 4.340 0.246 0.000 0.261 157 L C -0.177 176.697 176.870 0.007 0.000 1.179 157 L CA -1.529 53.334 54.840 0.038 0.000 0.813 157 L CB 0.067 42.130 42.059 0.006 0.000 1.110 157 L HN 0.281 nan 8.230 nan 0.000 0.466 158 P HA 0.051 nan 4.420 nan 0.000 0.262 158 P C -0.289 176.989 177.300 -0.037 0.000 1.339 158 P CA 0.024 63.125 63.100 0.001 0.000 0.706 158 P CB 0.371 32.087 31.700 0.028 0.000 1.424 159 S N -1.567 114.103 115.700 -0.049 0.000 2.630 159 S HA 0.123 4.741 4.470 0.246 0.000 0.173 159 S C 0.501 175.051 174.600 -0.083 0.000 1.048 159 S CA -0.238 57.919 58.200 -0.072 0.000 1.172 159 S CB -0.467 62.706 63.200 -0.047 0.000 1.638 159 S HN 0.441 nan 8.310 nan 0.000 0.429 160 S N 0.549 116.171 115.700 -0.129 0.000 2.575 160 S HA 0.395 5.013 4.470 0.246 0.000 0.215 160 S C 1.479 175.970 174.600 -0.181 0.000 0.966 160 S CA 0.231 58.357 58.200 -0.124 0.000 0.911 160 S CB 0.001 63.154 63.200 -0.078 0.000 0.780 160 S HN 1.296 nan 8.310 nan 0.000 0.514 161 G N 1.706 110.384 108.800 -0.203 0.000 2.249 161 G HA2 -0.245 3.862 3.960 0.246 0.000 0.273 161 G HA3 -0.245 3.862 3.960 0.246 0.000 0.273 161 G C -0.270 174.486 174.900 -0.242 0.000 1.036 161 G CA 0.536 45.527 45.100 -0.181 0.000 0.824 161 G HN 0.869 nan 8.290 nan 0.000 0.504 162 E N -3.458 116.481 120.200 -0.434 0.000 2.437 162 E HA 0.638 5.135 4.350 0.246 0.000 0.280 162 E C 0.716 176.788 176.600 -0.879 0.000 1.044 162 E CA -0.809 55.295 56.400 -0.493 0.000 0.826 162 E CB 1.083 30.559 29.700 -0.374 0.000 1.358 162 E HN 1.537 nan 8.360 nan 0.000 0.459 163 G N -0.058 108.429 108.800 -0.522 0.000 2.253 163 G HA2 -0.217 3.891 3.960 0.246 0.000 0.209 163 G HA3 -0.217 3.891 3.960 0.246 0.000 0.209 163 G C 0.387 175.500 174.900 0.355 0.000 0.997 163 G CA 0.156 45.052 45.100 -0.339 0.000 0.640 163 G HN 0.370 nan 8.290 nan 0.000 0.496 164 L N 0.509 121.868 121.223 0.226 0.000 3.229 164 L HA 0.508 4.996 4.340 0.246 0.000 0.286 164 L C 2.396 179.463 176.870 0.329 0.000 1.239 164 L CA 0.523 55.656 54.840 0.487 0.000 1.035 164 L CB 0.469 42.786 42.059 0.430 0.000 1.408 164 L HN 0.255 nan 8.230 nan 0.000 0.593 165 A N 0.618 123.517 122.820 0.131 0.000 1.986 165 A HA -0.283 4.185 4.320 0.246 0.000 0.220 165 A C 1.977 179.502 177.584 -0.098 0.000 1.171 165 A CA 1.665 53.702 52.037 0.000 0.000 0.640 165 A CB -0.597 18.373 19.000 -0.050 0.000 0.811 165 A HN 0.503 nan 8.150 nan 0.000 0.451 166 F N -0.147 119.654 119.950 -0.248 0.000 2.192 166 F HA -0.188 4.485 4.527 0.242 0.000 0.301 166 F C 1.427 176.820 175.800 -0.680 0.000 1.079 166 F CA 1.514 59.189 58.000 -0.543 0.000 1.303 166 F CB -0.341 38.268 39.000 -0.651 0.000 1.024 166 F HN 0.212 nan 8.300 nan 0.000 0.494 167 F N -0.069 119.785 119.950 -0.159 0.000 2.811 167 F HA 0.117 4.792 4.527 0.248 0.000 0.301 167 F C 0.781 176.477 175.800 -0.173 0.000 1.151 167 F CA 0.449 58.350 58.000 -0.166 0.000 1.412 167 F CB -0.726 38.336 39.000 0.104 0.000 1.113 167 F HN -0.293 nan 8.300 nan 0.000 0.579 168 T N 0.583 115.033 114.554 -0.173 0.000 2.791 168 T HA 0.344 4.841 4.350 0.246 0.000 0.288 168 T C -0.796 173.718 174.700 -0.310 0.000 0.999 168 T CA -0.314 61.719 62.100 -0.111 0.000 0.952 168 T CB 0.499 69.334 68.868 -0.054 0.000 0.938 168 T HN -0.238 nan 8.240 nan 0.000 0.444 169 F N 5.628 125.448 119.950 -0.218 0.000 2.351 169 F HA 0.289 4.963 4.527 0.244 0.000 0.362 169 F C -0.945 174.727 175.800 -0.214 0.000 1.131 169 F CA -2.325 55.510 58.000 -0.275 0.000 1.187 169 F CB 1.127 39.932 39.000 -0.325 0.000 1.434 169 F HN 0.412 nan 8.300 nan 0.000 0.553 170 P HA -0.166 nan 4.420 nan 0.000 0.218 170 P C 0.174 177.443 177.300 -0.053 0.000 1.149 170 P CA 1.447 64.507 63.100 -0.066 0.000 0.817 170 P CB 0.223 31.873 31.700 -0.085 0.000 0.785 171 N N -0.543 118.117 118.700 -0.067 0.000 2.370 171 N HA 0.182 5.070 4.740 0.246 0.000 0.198 171 N C 0.186 175.632 175.510 -0.107 0.000 1.156 171 N CA -0.125 52.888 53.050 -0.062 0.000 0.839 171 N CB -0.038 38.425 38.487 -0.041 0.000 0.989 171 N HN 0.215 nan 8.380 nan 0.000 0.468 172 I N 0.608 121.101 120.570 -0.129 0.000 2.382 172 I HA 0.269 4.587 4.170 0.246 0.000 0.285 172 I C 0.764 176.827 176.117 -0.090 0.000 1.007 172 I CA -0.475 60.712 61.300 -0.188 0.000 1.142 172 I CB 1.681 39.465 38.000 -0.360 0.000 1.289 172 I HN 0.023 nan 8.210 nan 0.000 0.453 173 A N 4.178 126.968 122.820 -0.049 0.000 1.872 173 A HA -0.023 4.445 4.320 0.246 0.000 0.214 173 A C 1.211 178.784 177.584 -0.017 0.000 1.187 173 A CA 1.004 53.028 52.037 -0.022 0.000 0.614 173 A CB 0.046 19.043 19.000 -0.005 0.000 0.826 173 A HN 0.560 nan 8.150 nan 0.000 0.442 174 S N -1.579 114.117 115.700 -0.008 0.000 2.596 174 S HA 0.577 5.195 4.470 0.246 0.000 0.318 174 S C 0.769 175.372 174.600 0.004 0.000 1.097 174 S CA -0.021 58.179 58.200 -0.000 0.000 1.080 174 S CB 1.310 64.516 63.200 0.011 0.000 0.991 174 S HN 0.755 nan 8.310 nan 0.000 0.471 175 A N 4.196 127.003 122.820 -0.021 0.000 1.858 175 A HA -0.066 4.402 4.320 0.246 0.000 0.216 175 A C 2.379 179.971 177.584 0.013 0.000 1.190 175 A CA 2.500 54.516 52.037 -0.034 0.000 0.617 175 A CB -1.930 17.034 19.000 -0.061 0.000 0.827 175 A HN 1.159 nan 8.150 nan 0.000 0.443 176 T N -1.161 113.396 114.554 0.004 0.000 2.665 176 T HA -0.258 4.240 4.350 0.246 0.000 0.268 176 T C 1.802 176.506 174.700 0.006 0.000 1.035 176 T CA 1.931 64.034 62.100 0.005 0.000 1.151 176 T CB -0.473 68.396 68.868 0.002 0.000 0.862 176 T HN 0.548 nan 8.240 nan 0.000 0.438 177 K N 0.118 120.526 120.400 0.014 0.000 2.097 177 K HA 0.089 4.557 4.320 0.246 0.000 0.205 177 K C 1.979 178.576 176.600 -0.005 0.000 1.050 177 K CA 1.356 57.647 56.287 0.006 0.000 0.938 177 K CB -0.387 32.122 32.500 0.015 0.000 0.718 177 K HN 0.420 nan 8.250 nan 0.000 0.442 178 F N 2.105 121.988 119.950 -0.112 0.000 2.259 178 F HA -0.089 4.583 4.527 0.243 0.000 0.298 178 F C 2.083 177.799 175.800 -0.141 0.000 1.088 178 F CA 1.208 59.106 58.000 -0.170 0.000 1.358 178 F CB 0.109 38.968 39.000 -0.236 0.000 1.040 178 F HN -0.221 nan 8.300 nan 0.000 0.505 179 K N 0.480 120.855 120.400 -0.042 0.000 2.063 179 K HA -0.207 4.261 4.320 0.246 0.000 0.208 179 K C 2.081 178.620 176.600 -0.102 0.000 1.048 179 K CA 1.926 58.172 56.287 -0.068 0.000 0.928 179 K CB -0.233 32.264 32.500 -0.006 0.000 0.713 179 K HN 0.422 nan 8.250 nan 0.000 0.442 180 Q N -0.094 119.649 119.800 -0.095 0.000 2.123 180 Q HA -0.093 4.394 4.340 0.246 0.000 0.199 180 Q C 2.136 178.063 176.000 -0.121 0.000 0.966 180 Q CA 1.172 56.931 55.803 -0.074 0.000 0.845 180 Q CB -0.115 28.594 28.738 -0.049 0.000 0.907 180 Q HN 0.347 nan 8.270 nan 0.000 0.439 181 L N -0.289 120.799 121.223 -0.225 0.000 2.017 181 L HA -0.230 4.258 4.340 0.246 0.000 0.208 181 L C 2.284 178.984 176.870 -0.284 0.000 1.073 181 L CA 1.429 56.112 54.840 -0.261 0.000 0.745 181 L CB -0.247 41.582 42.059 -0.384 0.000 0.894 181 L HN 0.243 nan 8.230 nan 0.000 0.432 182 Y N 0.775 120.709 120.300 -0.611 0.000 2.181 182 Y HA -0.291 4.397 4.550 0.229 0.000 0.288 182 Y C 2.734 178.545 175.900 -0.148 0.000 1.146 182 Y CA 1.802 59.648 58.100 -0.424 0.000 1.164 182 Y CB -0.106 38.038 38.460 -0.528 0.000 0.982 182 Y HN 0.097 nan 8.280 nan 0.000 0.515 183 R N -0.962 119.579 120.500 0.069 0.000 2.073 183 R HA -0.188 4.299 4.340 0.246 0.000 0.234 183 R C 2.727 179.014 176.300 -0.021 0.000 1.134 183 R CA 1.489 57.627 56.100 0.062 0.000 0.952 183 R CB -0.729 29.600 30.300 0.048 0.000 0.850 183 R HN 0.252 nan 8.270 nan 0.000 0.433 184 S N 0.359 116.029 115.700 -0.050 0.000 2.353 184 S HA -0.163 4.455 4.470 0.246 0.000 0.222 184 S C 1.984 176.539 174.600 -0.075 0.000 1.035 184 S CA 1.172 59.339 58.200 -0.055 0.000 1.025 184 S CB -0.055 63.113 63.200 -0.053 0.000 0.902 184 S HN 0.190 nan 8.310 nan 0.000 0.440 185 R N 0.447 120.883 120.500 -0.107 0.000 2.127 185 R HA -0.015 4.473 4.340 0.246 0.000 0.238 185 R C 2.368 178.566 176.300 -0.170 0.000 1.134 185 R CA 1.406 57.423 56.100 -0.139 0.000 0.975 185 R CB -0.940 29.262 30.300 -0.162 0.000 0.865 185 R HN 0.544 nan 8.270 nan 0.000 0.447 186 M N 0.634 120.131 119.600 -0.172 0.000 2.132 186 M HA -0.131 4.497 4.480 0.246 0.000 0.263 186 M C 1.410 177.657 176.300 -0.087 0.000 1.065 186 M CA 1.396 56.618 55.300 -0.130 0.000 1.122 186 M CB -0.245 32.315 32.600 -0.067 0.000 1.365 186 M HN 0.065 nan 8.290 nan 0.000 0.411 187 N N 0.109 118.767 118.700 -0.069 0.000 2.453 187 N HA -0.094 4.793 4.740 0.246 0.000 0.183 187 N C 1.692 177.172 175.510 -0.050 0.000 1.041 187 N CA 1.609 54.628 53.050 -0.052 0.000 0.900 187 N CB -0.400 38.063 38.487 -0.041 0.000 0.961 187 N HN 0.402 nan 8.380 nan 0.000 0.443 188 S N 0.176 115.840 115.700 -0.061 0.000 2.489 188 S HA 0.054 4.672 4.470 0.246 0.000 0.228 188 S C 0.877 175.446 174.600 -0.051 0.000 0.995 188 S CA -0.185 57.983 58.200 -0.053 0.000 0.934 188 S CB -0.337 62.827 63.200 -0.061 0.000 0.771 188 S HN 0.147 nan 8.310 nan 0.000 0.522 189 L N 2.241 123.429 121.223 -0.059 0.000 2.513 189 L HA 0.287 4.775 4.340 0.246 0.000 0.272 189 L C 0.341 177.195 176.870 -0.028 0.000 1.187 189 L CA -0.081 54.732 54.840 -0.046 0.000 0.895 189 L CB 0.311 42.341 42.059 -0.048 0.000 1.147 189 L HN 0.261 nan 8.230 nan 0.000 0.483 190 E N 5.815 126.004 120.200 -0.019 0.000 2.146 190 E HA 0.555 5.052 4.350 0.246 0.000 0.282 190 E C -0.705 175.894 176.600 -0.003 0.000 0.989 190 E CA -0.365 56.029 56.400 -0.011 0.000 0.799 190 E CB 0.851 30.545 29.700 -0.010 0.000 1.088 190 E HN 0.440 nan 8.360 nan 0.000 0.397 191 M N 1.335 120.934 119.600 -0.002 0.000 2.534 191 M HA 0.400 5.028 4.480 0.246 0.000 0.280 191 M C -0.667 175.635 176.300 0.004 0.000 1.217 191 M CA -1.064 54.239 55.300 0.005 0.000 0.893 191 M CB 1.516 34.122 32.600 0.010 0.000 1.730 191 M HN 0.350 nan 8.290 nan 0.000 0.483 192 T N -1.139 113.420 114.554 0.007 0.000 2.940 192 T HA 0.284 4.781 4.350 0.246 0.000 0.309 192 T C -2.133 172.570 174.700 0.005 0.000 1.056 192 T CA -0.731 61.373 62.100 0.006 0.000 1.137 192 T CB 0.172 69.045 68.868 0.008 0.000 0.976 192 T HN 0.586 nan 8.240 nan 0.000 0.547 193 P HA -0.139 nan 4.420 nan 0.000 0.217 193 P C 1.580 178.883 177.300 0.005 0.000 1.148 193 P CA 1.577 64.678 63.100 0.002 0.000 0.834 193 P CB -0.195 31.505 31.700 0.000 0.000 0.783 194 A N -0.841 121.983 122.820 0.007 0.000 1.855 194 A HA -0.157 4.311 4.320 0.246 0.000 0.215 194 A C 2.316 179.908 177.584 0.014 0.000 1.191 194 A CA 1.863 53.906 52.037 0.010 0.000 0.613 194 A CB -1.605 17.401 19.000 0.010 0.000 0.829 194 A HN 0.025 nan 8.150 nan 0.000 0.442 195 V N 0.411 120.335 119.914 0.016 0.000 2.343 195 V HA -0.223 4.045 4.120 0.246 0.000 0.247 195 V C 2.714 178.821 176.094 0.021 0.000 1.051 195 V CA 2.045 64.359 62.300 0.022 0.000 1.036 195 V CB -0.870 30.968 31.823 0.025 0.000 0.654 195 V HN 0.549 nan 8.190 nan 0.000 0.451 196 R N -0.070 120.437 120.500 0.012 0.000 2.159 196 R HA -0.198 4.290 4.340 0.246 0.000 0.237 196 R C 2.157 178.460 176.300 0.006 0.000 1.131 196 R CA 1.689 57.792 56.100 0.005 0.000 0.982 196 R CB -0.248 30.051 30.300 -0.002 0.000 0.868 196 R HN 0.483 nan 8.270 nan 0.000 0.453 197 Q N -0.294 119.511 119.800 0.009 0.000 2.250 197 Q HA 0.108 4.596 4.340 0.246 0.000 0.200 197 Q C 1.999 178.008 176.000 0.016 0.000 0.941 197 Q CA 1.035 56.843 55.803 0.009 0.000 0.872 197 Q CB 0.117 28.859 28.738 0.008 0.000 0.965 197 Q HN 0.226 nan 8.270 nan 0.000 0.480 198 R N -0.767 119.747 120.500 0.022 0.000 2.115 198 R HA -0.031 4.457 4.340 0.246 0.000 0.230 198 R C 2.005 178.328 176.300 0.038 0.000 1.111 198 R CA 1.193 57.311 56.100 0.030 0.000 0.976 198 R CB -0.173 30.148 30.300 0.035 0.000 0.870 198 R HN 0.125 nan 8.270 nan 0.000 0.445 199 V N 1.419 121.355 119.914 0.037 0.000 2.358 199 V HA -0.211 4.057 4.120 0.246 0.000 0.246 199 V C 2.319 178.433 176.094 0.033 0.000 1.047 199 V CA 1.324 63.651 62.300 0.045 0.000 1.035 199 V CB -0.343 31.504 31.823 0.040 0.000 0.658 199 V HN 0.214 nan 8.190 nan 0.000 0.452 200 I N -0.031 120.551 120.570 0.019 0.000 2.226 200 I HA -0.152 4.165 4.170 0.246 0.000 0.245 200 I C 2.636 178.772 176.117 0.031 0.000 1.100 200 I CA 1.469 62.779 61.300 0.018 0.000 1.374 200 I CB -1.187 36.816 38.000 0.005 0.000 1.057 200 I HN 0.365 nan 8.210 nan 0.000 0.413 201 E N 0.660 120.875 120.200 0.026 0.000 2.051 201 E HA -0.250 4.248 4.350 0.246 0.000 0.192 201 E C 2.048 178.666 176.600 0.029 0.000 0.991 201 E CA 1.119 57.534 56.400 0.026 0.000 0.799 201 E CB -0.270 29.444 29.700 0.024 0.000 0.748 201 E HN 0.390 nan 8.360 nan 0.000 0.449 202 E N 0.831 121.049 120.200 0.029 0.000 2.209 202 E HA -0.114 4.383 4.350 0.246 0.000 0.196 202 E C 1.766 178.323 176.600 -0.070 0.000 0.993 202 E CA 1.188 57.592 56.400 0.008 0.000 0.819 202 E CB -0.236 29.492 29.700 0.047 0.000 0.745 202 E HN 0.223 nan 8.360 nan 0.000 0.477 203 A N 0.576 123.403 122.820 0.012 0.000 1.930 203 A HA -0.165 4.303 4.320 0.246 0.000 0.217 203 A C 2.000 179.717 177.584 0.221 0.000 1.175 203 A CA 1.549 53.649 52.037 0.106 0.000 0.627 203 A CB -0.304 18.834 19.000 0.229 0.000 0.815 203 A HN 0.169 nan 8.150 nan 0.000 0.443 204 K N -0.873 119.614 120.400 0.145 0.000 2.148 204 K HA -0.067 4.401 4.320 0.246 0.000 0.204 204 K C 1.949 178.617 176.600 0.114 0.000 1.050 204 K CA 1.553 57.923 56.287 0.138 0.000 0.942 204 K CB -0.321 32.203 32.500 0.040 0.000 0.724 204 K HN 0.422 nan 8.250 nan 0.000 0.446 205 T N 1.167 115.744 114.554 0.037 0.000 2.833 205 T HA -0.115 4.382 4.350 0.246 0.000 0.269 205 T C 1.935 176.592 174.700 -0.073 0.000 1.054 205 T CA 1.234 63.329 62.100 -0.008 0.000 1.135 205 T CB -0.145 68.726 68.868 0.005 0.000 0.869 205 T HN 0.312 nan 8.240 nan 0.000 0.466 206 A N 0.828 123.570 122.820 -0.129 0.000 1.877 206 A HA -0.000 4.468 4.320 0.246 0.000 0.216 206 A C 1.929 179.339 177.584 -0.290 0.000 1.186 206 A CA 1.305 53.172 52.037 -0.284 0.000 0.620 206 A CB -0.945 17.813 19.000 -0.403 0.000 0.822 206 A HN 0.473 nan 8.150 nan 0.000 0.443 207 F N 0.142 119.997 119.950 -0.159 0.000 2.146 207 F HA -0.080 4.590 4.527 0.238 0.000 0.298 207 F C 2.114 177.823 175.800 -0.152 0.000 1.096 207 F CA 1.277 59.202 58.000 -0.126 0.000 1.275 207 F CB -0.452 38.517 39.000 -0.052 0.000 1.008 207 F HN 0.084 nan 8.300 nan 0.000 0.480 208 L N -0.548 120.706 121.223 0.051 0.000 2.131 208 L HA -0.229 4.259 4.340 0.246 0.000 0.210 208 L C 2.257 179.046 176.870 -0.135 0.000 1.092 208 L CA 1.059 55.886 54.840 -0.023 0.000 0.759 208 L CB -0.757 41.292 42.059 -0.017 0.000 0.903 208 L HN 0.207 nan 8.230 nan 0.000 0.435 209 L N -0.602 120.460 121.223 -0.269 0.000 2.156 209 L HA -0.129 4.359 4.340 0.246 0.000 0.208 209 L C 2.346 178.952 176.870 -0.439 0.000 1.095 209 L CA 0.765 55.349 54.840 -0.427 0.000 0.770 209 L CB -0.472 41.099 42.059 -0.814 0.000 0.914 209 L HN 0.360 nan 8.230 nan 0.000 0.439 210 N N 0.279 118.711 118.700 -0.447 0.000 2.207 210 N HA -0.057 4.831 4.740 0.246 0.000 0.182 210 N C 1.965 177.070 175.510 -0.674 0.000 1.020 210 N CA 1.162 53.888 53.050 -0.541 0.000 0.858 210 N CB 0.097 38.294 38.487 -0.483 0.000 0.991 210 N HN 0.294 nan 8.380 nan 0.000 0.427 211 I N 2.144 122.551 120.570 -0.271 0.000 2.226 211 I HA -0.300 4.018 4.170 0.246 0.000 0.245 211 I C 2.517 178.616 176.117 -0.029 0.000 1.100 211 I CA 1.153 62.439 61.300 -0.023 0.000 1.374 211 I CB -0.274 37.772 38.000 0.078 0.000 1.057 211 I HN 0.243 nan 8.210 nan 0.000 0.413 212 Q N 0.496 120.242 119.800 -0.090 0.000 2.297 212 Q HA -0.178 4.310 4.340 0.246 0.000 0.204 212 Q C 2.208 178.163 176.000 -0.076 0.000 0.962 212 Q CA 1.066 56.835 55.803 -0.056 0.000 0.879 212 Q CB -0.409 28.291 28.738 -0.063 0.000 0.947 212 Q HN 0.440 nan 8.270 nan 0.000 0.462 213 L N 0.330 121.450 121.223 -0.172 0.000 2.044 213 L HA -0.035 4.452 4.340 0.246 0.000 0.205 213 L C 1.884 178.682 176.870 -0.120 0.000 1.075 213 L CA 1.515 56.250 54.840 -0.174 0.000 0.747 213 L CB -0.462 41.448 42.059 -0.248 0.000 0.903 213 L HN 0.010 nan 8.230 nan 0.000 0.435 214 F N 0.783 120.688 119.950 -0.074 0.000 2.126 214 F HA -0.172 4.504 4.527 0.249 0.000 0.299 214 F C 2.498 178.262 175.800 -0.060 0.000 1.096 214 F CA 1.511 59.449 58.000 -0.104 0.000 1.255 214 F CB -1.140 37.908 39.000 0.079 0.000 0.997 214 F HN 0.237 nan 8.300 nan 0.000 0.479 215 E N -0.135 120.174 120.200 0.182 0.000 2.058 215 E HA -0.254 4.244 4.350 0.246 0.000 0.194 215 E C 2.197 178.831 176.600 0.056 0.000 0.997 215 E CA 1.402 57.871 56.400 0.115 0.000 0.801 215 E CB -0.370 29.378 29.700 0.080 0.000 0.746 215 E HN 0.487 nan 8.360 nan 0.000 0.450 216 E N 0.981 121.190 120.200 0.015 0.000 2.051 216 E HA -0.199 4.299 4.350 0.246 0.000 0.192 216 E C 2.218 178.808 176.600 -0.017 0.000 0.991 216 E CA 0.786 57.184 56.400 -0.003 0.000 0.799 216 E CB -0.011 29.674 29.700 -0.024 0.000 0.748 216 E HN 0.224 nan 8.360 nan 0.000 0.449 217 L N 0.565 121.738 121.223 -0.083 0.000 2.083 217 L HA -0.203 4.284 4.340 0.246 0.000 0.209 217 L C 2.823 179.665 176.870 -0.046 0.000 1.083 217 L CA 1.199 55.951 54.840 -0.147 0.000 0.752 217 L CB -0.482 41.311 42.059 -0.443 0.000 0.899 217 L HN 0.212 nan 8.230 nan 0.000 0.433 218 Q N 0.414 120.231 119.800 0.029 0.000 2.084 218 Q HA -0.238 4.250 4.340 0.246 0.000 0.202 218 Q C 2.136 178.172 176.000 0.060 0.000 0.978 218 Q CA 1.599 57.504 55.803 0.169 0.000 0.844 218 Q CB -0.148 28.718 28.738 0.213 0.000 0.898 218 Q HN 0.288 nan 8.270 nan 0.000 0.426 219 E N 0.069 120.284 120.200 0.025 0.000 2.072 219 E HA -0.141 4.357 4.350 0.246 0.000 0.191 219 E C 1.923 178.487 176.600 -0.060 0.000 0.985 219 E CA 1.139 57.522 56.400 -0.028 0.000 0.801 219 E CB -0.234 29.480 29.700 0.023 0.000 0.750 219 E HN 0.518 nan 8.360 nan 0.000 0.452 220 L N 0.332 121.585 121.223 0.049 0.000 2.191 220 L HA -0.122 4.365 4.340 0.246 0.000 0.212 220 L C 2.382 179.326 176.870 0.123 0.000 1.103 220 L CA 0.596 55.521 54.840 0.140 0.000 0.769 220 L CB -0.226 41.897 42.059 0.106 0.000 0.908 220 L HN 0.104 nan 8.230 nan 0.000 0.438 221 L N -0.669 120.583 121.223 0.048 0.000 2.592 221 L HA 0.036 4.524 4.340 0.246 0.000 0.227 221 L C 0.995 177.855 176.870 -0.016 0.000 1.127 221 L CA 0.237 55.110 54.840 0.055 0.000 0.884 221 L CB -0.195 41.928 42.059 0.107 0.000 1.065 221 L HN 0.275 nan 8.230 nan 0.000 0.457 222 T N -3.691 110.764 114.554 -0.165 0.000 3.278 222 T HA 0.328 4.825 4.350 0.246 0.000 0.246 222 T C 0.117 174.619 174.700 -0.330 0.000 1.281 222 T CA -0.594 61.391 62.100 -0.192 0.000 1.281 222 T CB -0.125 68.652 68.868 -0.152 0.000 1.064 222 T HN 0.022 nan 8.240 nan 0.000 0.628 223 H N 0.000 119.089 119.070 0.031 0.000 2.539 223 H HA 0.000 4.704 4.556 0.246 0.000 0.296 223 H CA 0.000 56.063 56.048 0.025 0.000 1.023 223 H CB 0.000 29.777 29.762 0.025 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496