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 1vsc_1_B DATA FIRST_RESID 1 DATA SEQUENCE FKIETTPESR YLAQIGDSVS LTcSTTGcES PFFSWRTQID SPLNGKVTNE DATA SEQUENCE GTTSTLTMNP VSFGNEHSYL cTATcESRKL EKGIQVEIYS FPKDPEIHLS DATA SEQUENCE GPLEAGKPIT VKcSVADVYP FDRLEIDLLK GDHLMKSQEF LEDADRKSLE DATA SEQUENCE TKSLEVTFTP VIEDIGKVLV cRAKLHIDEM DSVPTVRQAV KELQVD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.796 175.800 -0.007 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 1 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 2 K N 1.533 121.906 120.400 -0.045 0.000 2.426 2 K HA 0.745 5.070 4.320 0.008 0.000 0.251 2 K C -1.720 174.862 176.600 -0.029 0.000 0.941 2 K CA -0.829 55.363 56.287 -0.159 0.000 0.808 2 K CB 3.072 35.544 32.500 -0.047 0.000 1.265 2 K HN 0.791 nan 8.250 nan 0.000 0.432 3 I N 2.049 122.566 120.570 -0.088 0.000 2.441 3 I HA 0.304 4.479 4.170 0.008 0.000 0.295 3 I C -0.993 175.136 176.117 0.020 0.000 0.994 3 I CA -0.141 61.172 61.300 0.022 0.000 1.144 3 I CB 1.119 39.111 38.000 -0.014 0.000 1.314 3 I HN 0.771 nan 8.210 nan 0.000 0.445 4 E N 4.489 124.721 120.200 0.054 0.000 2.429 4 E HA 0.703 5.058 4.350 0.008 0.000 0.276 4 E C -1.616 175.010 176.600 0.044 0.000 0.953 4 E CA -0.810 55.614 56.400 0.040 0.000 0.787 4 E CB 2.249 31.976 29.700 0.044 0.000 1.307 4 E HN 0.529 nan 8.360 nan 0.000 0.458 5 T N -1.420 113.164 114.554 0.051 0.000 2.900 5 T HA 0.629 4.983 4.350 0.008 0.000 0.303 5 T C -0.638 174.112 174.700 0.084 0.000 1.142 5 T CA -0.739 61.408 62.100 0.078 0.000 1.007 5 T CB 1.551 70.480 68.868 0.102 0.000 1.156 5 T HN 0.657 nan 8.240 nan 0.000 0.490 6 T N 0.332 114.948 114.554 0.105 0.000 2.840 6 T HA 0.692 5.046 4.350 0.008 0.000 0.287 6 T C -2.963 171.821 174.700 0.140 0.000 0.991 6 T CA -1.742 60.414 62.100 0.094 0.000 0.964 6 T CB 1.612 70.523 68.868 0.072 0.000 0.954 6 T HN 0.578 nan 8.240 nan 0.000 0.438 7 P HA 0.232 nan 4.420 nan 0.000 0.274 7 P C 0.783 178.136 177.300 0.089 0.000 1.256 7 P CA -0.278 62.875 63.100 0.089 0.000 0.795 7 P CB 1.170 32.902 31.700 0.053 0.000 1.038 8 E N 1.391 121.625 120.200 0.057 0.000 2.070 8 E HA -0.205 4.150 4.350 0.008 0.000 0.197 8 E C 1.196 177.835 176.600 0.066 0.000 1.004 8 E CA 2.822 59.253 56.400 0.053 0.000 0.805 8 E CB -0.447 29.271 29.700 0.031 0.000 0.744 8 E HN 0.471 nan 8.360 nan 0.000 0.451 9 S N -2.068 113.673 115.700 0.069 0.000 2.615 9 S HA 0.238 4.713 4.470 0.008 0.000 0.277 9 S C 0.141 174.802 174.600 0.101 0.000 1.068 9 S CA -0.315 57.934 58.200 0.082 0.000 1.315 9 S CB 0.316 63.550 63.200 0.057 0.000 1.193 9 S HN 0.305 nan 8.310 nan 0.000 0.656 10 R N -0.616 119.943 120.500 0.098 0.000 2.594 10 R HA 0.581 4.925 4.340 0.008 0.000 0.265 10 R C -2.405 173.966 176.300 0.118 0.000 1.070 10 R CA -0.774 55.398 56.100 0.119 0.000 0.909 10 R CB 0.734 31.085 30.300 0.085 0.000 1.243 10 R HN 0.105 nan 8.270 nan 0.000 0.455 11 Y N 2.790 123.129 120.300 0.064 0.000 2.332 11 Y HA 0.430 4.983 4.550 0.006 0.000 0.326 11 Y C -1.422 174.516 175.900 0.062 0.000 0.978 11 Y CA -1.438 56.691 58.100 0.049 0.000 1.205 11 Y CB 1.762 40.236 38.460 0.023 0.000 1.131 11 Y HN 0.646 nan 8.280 nan 0.000 0.462 12 L N 6.049 127.376 121.223 0.174 0.000 2.264 12 L HA 0.847 5.191 4.340 0.008 0.000 0.287 12 L C -0.686 176.396 176.870 0.353 0.000 1.039 12 L CA -0.397 54.594 54.840 0.252 0.000 0.829 12 L CB 0.106 42.274 42.059 0.180 0.000 1.211 12 L HN 0.673 nan 8.230 nan 0.000 0.427 13 A N 4.407 127.401 122.820 0.289 0.000 2.350 13 A HA 0.694 5.018 4.320 0.008 0.000 0.318 13 A C -0.768 176.545 177.584 -0.452 0.000 1.132 13 A CA -0.631 51.461 52.037 0.092 0.000 0.811 13 A CB 1.039 20.090 19.000 0.086 0.000 1.313 13 A HN 0.682 nan 8.150 nan 0.000 0.454 14 Q N 0.951 120.359 119.800 -0.654 0.000 2.243 14 Q HA 0.495 4.840 4.340 0.008 0.000 0.252 14 Q C -0.557 175.181 176.000 -0.438 0.000 0.909 14 Q CA -0.527 54.740 55.803 -0.894 0.000 0.922 14 Q CB 0.579 28.934 28.738 -0.637 0.000 1.215 14 Q HN 0.653 nan 8.270 nan 0.000 0.427 15 I N 3.143 123.480 120.570 -0.389 0.000 2.948 15 I HA -0.163 4.012 4.170 0.008 0.000 0.303 15 I C 1.344 177.322 176.117 -0.232 0.000 1.224 15 I CA 1.799 62.899 61.300 -0.332 0.000 1.442 15 I CB -0.053 37.738 38.000 -0.349 0.000 1.328 15 I HN 1.136 nan 8.210 nan 0.000 0.578 16 G N 4.052 112.727 108.800 -0.208 0.000 2.199 16 G HA2 -0.214 3.751 3.960 0.008 0.000 0.254 16 G HA3 -0.214 3.751 3.960 0.008 0.000 0.254 16 G C 0.065 174.886 174.900 -0.131 0.000 0.982 16 G CA -0.118 44.895 45.100 -0.145 0.000 0.632 16 G HN 0.625 nan 8.290 nan 0.000 0.529 17 D N 0.137 120.446 120.400 -0.151 0.000 2.358 17 D HA 0.500 5.144 4.640 0.008 0.000 0.244 17 D C 0.534 176.754 176.300 -0.134 0.000 1.163 17 D CA 0.573 54.503 54.000 -0.117 0.000 0.945 17 D CB 1.329 42.069 40.800 -0.099 0.000 1.152 17 D HN 0.147 nan 8.370 nan 0.000 0.451 18 S N 0.544 116.178 115.700 -0.110 0.000 2.415 18 S HA 0.357 4.832 4.470 0.008 0.000 0.313 18 S C -0.773 173.720 174.600 -0.179 0.000 1.067 18 S CA -0.747 57.373 58.200 -0.133 0.000 1.099 18 S CB -0.164 62.981 63.200 -0.091 0.000 0.991 18 S HN 0.159 nan 8.310 nan 0.000 0.491 19 V N 5.131 124.867 119.914 -0.297 0.000 2.394 19 V HA 0.483 4.608 4.120 0.008 0.000 0.282 19 V C 0.165 175.986 176.094 -0.455 0.000 1.031 19 V CA -0.458 61.530 62.300 -0.521 0.000 0.881 19 V CB 1.611 32.985 31.823 -0.748 0.000 0.982 19 V HN 0.836 nan 8.190 nan 0.000 0.451 20 S N 5.998 121.470 115.700 -0.380 0.000 2.552 20 S HA 0.685 5.160 4.470 0.008 0.000 0.314 20 S C -0.575 173.901 174.600 -0.206 0.000 1.099 20 S CA -0.499 57.543 58.200 -0.264 0.000 1.070 20 S CB 0.787 63.907 63.200 -0.133 0.000 0.998 20 S HN 0.502 nan 8.310 nan 0.000 0.474 21 L N 3.317 124.377 121.223 -0.273 0.000 2.325 21 L HA 0.700 5.045 4.340 0.008 0.000 0.278 21 L C 0.395 177.251 176.870 -0.023 0.000 1.023 21 L CA -0.756 54.009 54.840 -0.125 0.000 0.811 21 L CB 1.878 43.791 42.059 -0.242 0.000 1.249 21 L HN 0.629 nan 8.230 nan 0.000 0.431 22 T N -1.531 113.106 114.554 0.140 0.000 2.907 22 T HA 0.518 4.873 4.350 0.008 0.000 0.292 22 T C -0.868 173.961 174.700 0.216 0.000 1.043 22 T CA -0.713 61.484 62.100 0.162 0.000 1.003 22 T CB 1.907 70.805 68.868 0.049 0.000 1.084 22 T HN 0.642 nan 8.240 nan 0.000 0.483 23 c N 2.328 120.979 118.600 0.085 0.000 2.397 23 c HA 0.833 5.408 4.570 0.008 0.000 0.325 23 c C -0.316 173.638 174.090 -0.226 0.000 1.201 23 c CA -0.061 56.203 56.329 -0.108 0.000 1.377 23 c CB 0.287 42.561 42.510 -0.393 0.000 2.038 23 c HN 1.062 nan 8.230 nan 0.000 0.457 24 S N 2.286 117.981 115.700 -0.009 0.000 2.599 24 S HA 0.879 5.354 4.470 0.008 0.000 0.287 24 S C -0.393 174.365 174.600 0.264 0.000 1.105 24 S CA -0.494 57.765 58.200 0.099 0.000 0.899 24 S CB 2.214 65.448 63.200 0.057 0.000 1.100 24 S HN 0.934 nan 8.310 nan 0.000 0.482 25 T N -0.803 113.949 114.554 0.330 0.000 2.916 25 T HA 0.864 5.219 4.350 0.008 0.000 0.292 25 T C -0.665 174.157 174.700 0.202 0.000 1.055 25 T CA -0.812 61.465 62.100 0.294 0.000 1.009 25 T CB 1.539 70.582 68.868 0.292 0.000 1.118 25 T HN 0.694 nan 8.240 nan 0.000 0.497 26 T N -2.634 112.036 114.554 0.192 0.000 2.909 26 T HA 0.669 5.023 4.350 0.008 0.000 0.299 26 T C 0.891 175.690 174.700 0.165 0.000 1.073 26 T CA -0.161 62.020 62.100 0.134 0.000 0.999 26 T CB 1.132 70.055 68.868 0.092 0.000 1.098 26 T HN 2.123 nan 8.240 nan 0.000 0.477 27 G N -0.211 108.660 108.800 0.120 0.000 2.143 27 G HA2 -0.197 3.767 3.960 0.008 0.000 0.249 27 G HA3 -0.197 3.767 3.960 0.008 0.000 0.249 27 G C 0.178 175.145 174.900 0.112 0.000 0.981 27 G CA -0.066 45.108 45.100 0.124 0.000 0.665 27 G HN 1.315 nan 8.290 nan 0.000 0.528 28 c N -0.205 118.428 118.600 0.055 0.000 2.441 28 c HA 0.734 5.308 4.570 0.008 0.000 0.318 28 c C 1.474 175.526 174.090 -0.065 0.000 1.222 28 c CA 0.090 56.370 56.329 -0.081 0.000 1.474 28 c CB 1.487 43.834 42.510 -0.271 0.000 2.125 28 c HN 0.529 nan 8.230 nan 0.000 0.479 29 E N 1.619 121.771 120.200 -0.079 0.000 2.060 29 E HA 0.025 4.380 4.350 0.008 0.000 0.189 29 E C 0.258 176.825 176.600 -0.054 0.000 0.974 29 E CA 0.823 57.195 56.400 -0.047 0.000 0.808 29 E CB 0.311 29.988 29.700 -0.038 0.000 0.768 29 E HN 0.703 nan 8.360 nan 0.000 0.453 30 S N 2.650 118.293 115.700 -0.094 0.000 2.130 30 S HA 0.313 4.788 4.470 0.008 0.000 0.165 30 S C -2.487 172.027 174.600 -0.144 0.000 1.677 30 S CA -1.067 57.085 58.200 -0.080 0.000 1.227 30 S CB 1.507 64.673 63.200 -0.057 0.000 1.115 30 S HN 0.225 nan 8.310 nan 0.000 0.452 31 P HA 0.450 nan 4.420 nan 0.000 0.279 31 P C -0.957 176.141 177.300 -0.337 0.000 1.252 31 P CA -0.519 62.335 63.100 -0.410 0.000 0.811 31 P CB 0.683 32.005 31.700 -0.631 0.000 1.035 32 F N 2.273 121.904 119.950 -0.530 0.000 2.493 32 F HA 0.574 5.105 4.527 0.008 0.000 0.329 32 F C -1.599 173.937 175.800 -0.440 0.000 1.126 32 F CA -1.240 56.571 58.000 -0.316 0.000 0.937 32 F CB 0.834 39.734 39.000 -0.166 0.000 1.146 32 F HN 0.069 nan 8.300 nan 0.000 0.442 33 F N 3.493 123.034 119.950 -0.683 0.000 2.480 33 F HA 0.669 5.200 4.527 0.007 0.000 0.329 33 F C 0.036 175.328 175.800 -0.847 0.000 1.091 33 F CA -0.747 56.869 58.000 -0.641 0.000 0.972 33 F CB 2.118 40.884 39.000 -0.390 0.000 1.150 33 F HN 0.524 nan 8.300 nan 0.000 0.467 34 S N 0.970 116.403 115.700 -0.445 0.000 2.549 34 S HA 0.711 5.185 4.470 0.008 0.000 0.280 34 S C -1.711 172.813 174.600 -0.127 0.000 1.109 34 S CA -0.843 57.206 58.200 -0.252 0.000 0.905 34 S CB 1.096 64.181 63.200 -0.191 0.000 1.081 34 S HN 0.584 nan 8.310 nan 0.000 0.477 35 W N 1.750 123.047 121.300 -0.006 0.000 2.639 35 W HA 0.801 5.464 4.660 0.005 0.000 0.347 35 W C 0.508 177.067 176.519 0.067 0.000 1.067 35 W CA -0.563 56.812 57.345 0.050 0.000 1.218 35 W CB 1.785 31.278 29.460 0.055 0.000 1.393 35 W HN 1.053 nan 8.180 nan 0.000 0.557 36 R N -0.312 120.412 120.500 0.373 0.000 2.716 36 R HA 0.714 5.058 4.340 0.008 0.000 0.271 36 R C -0.885 175.460 176.300 0.076 0.000 1.028 36 R CA -0.855 55.352 56.100 0.178 0.000 0.883 36 R CB 1.383 31.737 30.300 0.089 0.000 1.250 36 R HN 0.409 nan 8.270 nan 0.000 0.465 37 T N -1.389 113.082 114.554 -0.139 0.000 2.944 37 T HA 0.078 4.432 4.350 0.008 0.000 0.284 37 T C 1.244 175.817 174.700 -0.211 0.000 1.010 37 T CA -0.517 61.340 62.100 -0.405 0.000 1.025 37 T CB 1.630 69.996 68.868 -0.838 0.000 1.079 37 T HN 0.755 nan 8.240 nan 0.000 0.516 38 Q N 1.272 120.968 119.800 -0.173 0.000 2.376 38 Q HA -0.146 4.198 4.340 0.008 0.000 0.211 38 Q C 1.304 177.268 176.000 -0.061 0.000 0.986 38 Q CA 1.798 57.559 55.803 -0.072 0.000 0.886 38 Q CB -0.901 27.820 28.738 -0.028 0.000 0.927 38 Q HN 0.955 nan 8.270 nan 0.000 0.457 39 I N -3.035 117.476 120.570 -0.100 0.000 3.707 39 I HA 0.308 4.483 4.170 0.008 0.000 0.330 39 I C -0.940 175.137 176.117 -0.068 0.000 1.572 39 I CA -0.582 60.681 61.300 -0.061 0.000 1.104 39 I CB 0.330 38.307 38.000 -0.038 0.000 1.240 39 I HN -0.247 nan 8.210 nan 0.000 0.475 40 D N 2.369 122.723 120.400 -0.077 0.000 2.701 40 D HA -0.175 4.470 4.640 0.008 0.000 0.235 40 D C 0.413 176.681 176.300 -0.054 0.000 1.155 40 D CA 1.403 55.374 54.000 -0.049 0.000 0.649 40 D CB -0.717 40.076 40.800 -0.012 0.000 1.050 40 D HN 0.758 nan 8.370 nan 0.000 0.425 41 S N -1.131 114.502 115.700 -0.111 0.000 2.693 41 S HA 0.674 5.148 4.470 0.008 0.000 0.276 41 S C -2.355 172.203 174.600 -0.071 0.000 1.192 41 S CA -1.324 56.825 58.200 -0.086 0.000 0.994 41 S CB 1.915 65.049 63.200 -0.111 0.000 1.012 41 S HN -0.205 nan 8.310 nan 0.000 0.550 42 P HA 0.116 nan 4.420 nan 0.000 0.266 42 P C 0.413 177.742 177.300 0.047 0.000 1.193 42 P CA -0.090 63.025 63.100 0.025 0.000 0.770 42 P CB 0.292 32.017 31.700 0.042 0.000 0.836 43 L N 1.561 122.834 121.223 0.083 0.000 2.240 43 L HA -0.050 4.295 4.340 0.008 0.000 0.211 43 L C 0.358 177.331 176.870 0.173 0.000 1.106 43 L CA 0.582 55.528 54.840 0.178 0.000 0.793 43 L CB -0.497 41.637 42.059 0.124 0.000 0.927 43 L HN 0.501 nan 8.230 nan 0.000 0.446 44 N N 0.727 119.477 118.700 0.084 0.000 2.735 44 N HA -0.138 4.606 4.740 0.008 0.000 0.248 44 N C -0.011 175.485 175.510 -0.023 0.000 1.083 44 N CA 1.010 54.088 53.050 0.048 0.000 0.703 44 N CB -1.379 37.167 38.487 0.099 0.000 1.005 44 N HN 0.557 nan 8.380 nan 0.000 0.550 45 G N -0.712 108.047 108.800 -0.068 0.000 2.682 45 G HA2 0.640 4.605 3.960 0.008 0.000 0.290 45 G HA3 0.640 4.605 3.960 0.008 0.000 0.290 45 G C -1.190 173.623 174.900 -0.146 0.000 1.425 45 G CA -0.749 44.251 45.100 -0.167 0.000 0.807 45 G HN 0.270 nan 8.290 nan 0.000 0.482 46 K N -0.643 119.650 120.400 -0.178 0.000 2.292 46 K HA 0.740 5.065 4.320 0.008 0.000 0.257 46 K C -1.141 175.354 176.600 -0.175 0.000 0.940 46 K CA -0.777 55.431 56.287 -0.131 0.000 0.811 46 K CB 2.556 34.997 32.500 -0.099 0.000 1.120 46 K HN 0.255 nan 8.250 nan 0.000 0.428 47 V N 2.894 122.735 119.914 -0.122 0.000 2.439 47 V HA 0.405 4.530 4.120 0.008 0.000 0.282 47 V C -0.306 175.768 176.094 -0.033 0.000 1.039 47 V CA -0.460 61.776 62.300 -0.107 0.000 0.913 47 V CB 1.358 33.192 31.823 0.019 0.000 0.983 47 V HN 1.021 nan 8.190 nan 0.000 0.460 48 T N 1.136 115.670 114.554 -0.034 0.000 2.840 48 T HA 0.483 4.837 4.350 0.008 0.000 0.287 48 T C -0.612 174.092 174.700 0.008 0.000 0.991 48 T CA -0.886 61.209 62.100 -0.007 0.000 0.964 48 T CB 1.045 69.897 68.868 -0.027 0.000 0.954 48 T HN 0.414 nan 8.240 nan 0.000 0.438 49 N N 3.057 121.781 118.700 0.041 0.000 2.426 49 N HA 0.355 5.100 4.740 0.008 0.000 0.257 49 N C -0.680 174.863 175.510 0.055 0.000 1.002 49 N CA -0.373 52.710 53.050 0.054 0.000 0.942 49 N CB 1.402 39.974 38.487 0.140 0.000 1.112 49 N HN 0.727 nan 8.380 nan 0.000 0.499 50 E N 0.997 121.213 120.200 0.027 0.000 2.325 50 E HA 0.445 4.800 4.350 0.008 0.000 0.248 50 E C 0.509 177.142 176.600 0.055 0.000 0.912 50 E CA -0.677 55.746 56.400 0.039 0.000 0.782 50 E CB 1.141 30.849 29.700 0.015 0.000 1.264 50 E HN 0.720 nan 8.360 nan 0.000 0.417 51 G N 2.329 111.182 108.800 0.089 0.000 2.543 51 G HA2 -0.386 3.579 3.960 0.008 0.000 0.286 51 G HA3 -0.386 3.579 3.960 0.008 0.000 0.286 51 G C 0.819 175.823 174.900 0.173 0.000 1.153 51 G CA 0.380 45.539 45.100 0.100 0.000 0.968 51 G HN 0.575 nan 8.290 nan 0.000 0.544 52 T N -0.926 113.723 114.554 0.158 0.000 3.235 52 T HA 0.536 4.891 4.350 0.008 0.000 0.251 52 T C 0.442 175.263 174.700 0.203 0.000 1.060 52 T CA 1.228 63.488 62.100 0.266 0.000 0.949 52 T CB 0.080 69.058 68.868 0.184 0.000 1.020 52 T HN 0.884 nan 8.240 nan 0.000 0.564 53 T N 1.301 115.832 114.554 -0.037 0.000 2.893 53 T HA 0.638 4.993 4.350 0.008 0.000 0.293 53 T C -0.898 173.498 174.700 -0.506 0.000 1.027 53 T CA -0.730 61.185 62.100 -0.308 0.000 0.988 53 T CB 2.047 70.845 68.868 -0.117 0.000 1.043 53 T HN 0.158 nan 8.240 nan 0.000 0.461 54 S N 1.275 116.559 115.700 -0.693 0.000 2.500 54 S HA 0.734 5.208 4.470 0.008 0.000 0.301 54 S C -0.923 173.681 174.600 0.006 0.000 1.092 54 S CA -0.467 57.522 58.200 -0.352 0.000 1.030 54 S CB 1.184 64.091 63.200 -0.488 0.000 1.031 54 S HN 0.652 nan 8.310 nan 0.000 0.483 55 T N 4.439 119.009 114.554 0.027 0.000 2.812 55 T HA 0.478 4.833 4.350 0.008 0.000 0.282 55 T C -1.259 173.282 174.700 -0.265 0.000 0.990 55 T CA -0.398 61.666 62.100 -0.060 0.000 0.960 55 T CB 1.158 69.974 68.868 -0.086 0.000 0.948 55 T HN 0.533 nan 8.240 nan 0.000 0.438 56 L N 4.204 125.072 121.223 -0.591 0.000 2.276 56 L HA 0.539 4.884 4.340 0.008 0.000 0.286 56 L C -0.262 176.260 176.870 -0.580 0.000 1.024 56 L CA 0.077 54.403 54.840 -0.856 0.000 0.826 56 L CB 0.767 41.860 42.059 -1.609 0.000 1.211 56 L HN 0.580 nan 8.230 nan 0.000 0.422 57 T N 6.623 120.933 114.554 -0.406 0.000 2.749 57 T HA 0.508 4.862 4.350 0.008 0.000 0.287 57 T C -0.001 174.515 174.700 -0.306 0.000 0.970 57 T CA -0.103 61.807 62.100 -0.316 0.000 0.980 57 T CB 0.599 69.340 68.868 -0.212 0.000 0.924 57 T HN 0.524 nan 8.240 nan 0.000 0.456 58 M N 4.309 123.712 119.600 -0.328 0.000 2.023 58 M HA 0.400 4.885 4.480 0.008 0.000 0.325 58 M C -0.282 175.880 176.300 -0.231 0.000 0.963 58 M CA -0.574 54.559 55.300 -0.278 0.000 0.928 58 M CB 0.632 33.031 32.600 -0.334 0.000 1.429 58 M HN 0.367 nan 8.290 nan 0.000 0.404 59 N N 4.308 122.904 118.700 -0.173 0.000 2.500 59 N HA 0.523 5.267 4.740 0.008 0.000 0.291 59 N C -2.734 172.711 175.510 -0.109 0.000 1.092 59 N CA -1.165 51.800 53.050 -0.142 0.000 0.890 59 N CB 2.102 40.513 38.487 -0.127 0.000 1.466 59 N HN 0.317 nan 8.380 nan 0.000 0.507 60 P HA 0.192 nan 4.420 nan 0.000 0.284 60 P C -0.362 176.845 177.300 -0.154 0.000 1.253 60 P CA -0.466 62.560 63.100 -0.124 0.000 0.800 60 P CB 1.347 32.985 31.700 -0.104 0.000 0.961 61 V N 1.963 121.764 119.914 -0.189 0.000 2.843 61 V HA 0.286 4.411 4.120 0.008 0.000 0.305 61 V C 0.489 176.431 176.094 -0.252 0.000 1.065 61 V CA 0.867 63.036 62.300 -0.218 0.000 1.116 61 V CB 0.975 32.649 31.823 -0.248 0.000 0.968 61 V HN 1.007 nan 8.190 nan 0.000 0.487 62 S N 3.730 119.270 115.700 -0.266 0.000 2.843 62 S HA 0.445 4.920 4.470 0.008 0.000 0.301 62 S C 0.314 174.656 174.600 -0.431 0.000 1.206 62 S CA -0.339 57.628 58.200 -0.388 0.000 0.875 62 S CB 0.816 63.898 63.200 -0.197 0.000 1.248 62 S HN 0.481 nan 8.310 nan 0.000 0.555 63 F N 1.307 121.154 119.950 -0.172 0.000 2.333 63 F HA 0.163 4.694 4.527 0.006 0.000 0.300 63 F C 2.389 178.092 175.800 -0.161 0.000 1.083 63 F CA 1.176 59.054 58.000 -0.204 0.000 1.395 63 F CB -0.450 38.415 39.000 -0.225 0.000 1.056 63 F HN 0.657 nan 8.300 nan 0.000 0.529 64 G N -0.792 108.036 108.800 0.047 0.000 2.920 64 G HA2 -0.106 3.859 3.960 0.008 0.000 0.208 64 G HA3 -0.106 3.859 3.960 0.008 0.000 0.208 64 G C 0.964 175.909 174.900 0.075 0.000 1.159 64 G CA 0.087 45.225 45.100 0.064 0.000 0.784 64 G HN 0.382 nan 8.290 nan 0.000 0.535 65 N N -0.452 118.246 118.700 -0.004 0.000 2.205 65 N HA 0.098 4.843 4.740 0.008 0.000 0.201 65 N C 0.243 175.790 175.510 0.062 0.000 1.128 65 N CA -0.165 52.974 53.050 0.148 0.000 0.867 65 N CB 0.726 39.224 38.487 0.019 0.000 0.996 65 N HN 0.242 nan 8.380 nan 0.000 0.503 66 E N 1.821 121.876 120.200 -0.242 0.000 1.865 66 E HA 0.062 4.417 4.350 0.008 0.000 0.269 66 E C -0.785 175.565 176.600 -0.416 0.000 1.177 66 E CA 0.068 56.350 56.400 -0.196 0.000 0.932 66 E CB -0.058 29.579 29.700 -0.106 0.000 1.066 66 E HN 0.256 nan 8.360 nan 0.000 0.405 67 H N 0.425 119.511 119.070 0.027 0.000 2.905 67 H HA 0.247 4.806 4.556 0.005 0.000 0.280 67 H C -0.913 174.367 175.328 -0.079 0.000 1.445 67 H CA -0.937 55.032 56.048 -0.130 0.000 1.165 67 H CB 1.408 30.878 29.762 -0.487 0.000 1.857 67 H HN 0.150 nan 8.280 nan 0.000 0.567 68 S N 0.893 116.621 115.700 0.047 0.000 2.422 68 S HA 0.341 4.815 4.470 0.008 0.000 0.308 68 S C -0.867 173.721 174.600 -0.020 0.000 1.097 68 S CA -0.503 57.741 58.200 0.074 0.000 1.099 68 S CB -0.171 63.065 63.200 0.060 0.000 0.976 68 S HN 0.229 nan 8.310 nan 0.000 0.471 69 Y N 2.756 123.166 120.300 0.182 0.000 2.326 69 Y HA 0.455 5.011 4.550 0.011 0.000 0.337 69 Y C -0.025 176.043 175.900 0.279 0.000 1.023 69 Y CA -0.628 57.612 58.100 0.233 0.000 1.143 69 Y CB 0.760 39.360 38.460 0.233 0.000 1.183 69 Y HN 0.455 nan 8.280 nan 0.000 0.485 70 L N 4.561 125.988 121.223 0.340 0.000 2.298 70 L HA 0.404 4.749 4.340 0.008 0.000 0.284 70 L C -0.542 176.371 176.870 0.071 0.000 1.013 70 L CA -0.626 54.320 54.840 0.177 0.000 0.824 70 L CB 1.168 43.277 42.059 0.084 0.000 1.221 70 L HN 0.666 nan 8.230 nan 0.000 0.418 71 c N 2.788 121.262 118.600 -0.210 0.000 2.369 71 c HA 0.600 5.175 4.570 0.008 0.000 0.358 71 c C 0.590 174.497 174.090 -0.304 0.000 1.274 71 c CA -0.091 55.837 56.329 -0.668 0.000 1.935 71 c CB 0.398 42.208 42.510 -1.167 0.000 2.431 71 c HN 0.818 nan 8.230 nan 0.000 0.545 72 T N 5.664 120.070 114.554 -0.248 0.000 2.772 72 T HA 0.615 4.970 4.350 0.008 0.000 0.288 72 T C -0.079 174.549 174.700 -0.120 0.000 0.994 72 T CA -0.087 61.945 62.100 -0.113 0.000 0.951 72 T CB 1.021 69.853 68.868 -0.060 0.000 0.933 72 T HN 0.999 nan 8.240 nan 0.000 0.447 73 A N 3.392 126.191 122.820 -0.036 0.000 2.276 73 A HA 0.693 5.018 4.320 0.008 0.000 0.316 73 A C 0.279 177.852 177.584 -0.018 0.000 1.229 73 A CA -0.606 51.373 52.037 -0.097 0.000 0.851 73 A CB 0.494 19.539 19.000 0.076 0.000 1.165 73 A HN 0.668 nan 8.150 nan 0.000 0.513 74 T N 1.689 116.126 114.554 -0.196 0.000 2.792 74 T HA 0.428 4.783 4.350 0.008 0.000 0.280 74 T C -0.906 173.561 174.700 -0.388 0.000 0.990 74 T CA -0.249 61.773 62.100 -0.130 0.000 0.960 74 T CB 0.885 69.778 68.868 0.042 0.000 0.939 74 T HN 0.744 nan 8.240 nan 0.000 0.439 75 c N 4.987 123.239 118.600 -0.580 0.000 2.344 75 c HA 0.553 5.127 4.570 0.008 0.000 0.326 75 c C 0.828 174.724 174.090 -0.323 0.000 1.201 75 c CA -0.074 55.837 56.329 -0.697 0.000 1.410 75 c CB -1.645 39.964 42.510 -1.501 0.000 2.070 75 c HN 1.147 nan 8.230 nan 0.000 0.445 76 E N 2.421 122.496 120.200 -0.208 0.000 3.148 76 E HA -0.251 4.104 4.350 0.008 0.000 0.342 76 E C 0.683 177.236 176.600 -0.079 0.000 1.461 76 E CA 1.456 57.788 56.400 -0.114 0.000 1.588 76 E CB -1.466 28.182 29.700 -0.087 0.000 1.798 76 E HN 0.684 nan 8.360 nan 0.000 0.512 77 S N 0.970 116.648 115.700 -0.037 0.000 2.554 77 S HA 0.146 4.621 4.470 0.008 0.000 0.226 77 S C -0.142 174.472 174.600 0.023 0.000 0.980 77 S CA -0.091 58.101 58.200 -0.014 0.000 0.939 77 S CB 0.065 63.259 63.200 -0.010 0.000 0.832 77 S HN 0.129 nan 8.310 nan 0.000 0.486 78 R N 2.695 123.228 120.500 0.054 0.000 2.312 78 R HA 0.400 4.745 4.340 0.008 0.000 0.311 78 R C -0.098 176.337 176.300 0.225 0.000 1.004 78 R CA -0.402 55.789 56.100 0.151 0.000 0.902 78 R CB 0.844 31.295 30.300 0.251 0.000 1.073 78 R HN 0.217 nan 8.270 nan 0.000 0.457 79 K N 3.256 123.766 120.400 0.183 0.000 2.259 79 K HA 0.510 4.835 4.320 0.008 0.000 0.252 79 K C -1.061 175.627 176.600 0.147 0.000 0.936 79 K CA -0.726 55.675 56.287 0.190 0.000 0.810 79 K CB 1.624 34.182 32.500 0.096 0.000 1.143 79 K HN 0.369 nan 8.250 nan 0.000 0.427 80 L N 1.668 122.979 121.223 0.148 0.000 2.341 80 L HA 0.480 4.825 4.340 0.008 0.000 0.267 80 L C -0.519 176.347 176.870 -0.006 0.000 1.009 80 L CA -0.847 53.983 54.840 -0.016 0.000 0.819 80 L CB 2.406 44.346 42.059 -0.198 0.000 1.323 80 L HN 0.786 nan 8.230 nan 0.000 0.425 81 E N 1.947 122.128 120.200 -0.033 0.000 2.312 81 E HA 0.560 4.914 4.350 0.008 0.000 0.267 81 E C -1.369 175.211 176.600 -0.033 0.000 0.894 81 E CA -0.944 55.437 56.400 -0.032 0.000 0.773 81 E CB 3.268 32.958 29.700 -0.017 0.000 1.241 81 E HN 0.280 nan 8.360 nan 0.000 0.432 82 K N 0.590 120.970 120.400 -0.034 0.000 2.561 82 K HA 0.465 4.790 4.320 0.008 0.000 0.254 82 K C -1.331 175.283 176.600 0.022 0.000 0.942 82 K CA -0.450 55.832 56.287 -0.008 0.000 0.818 82 K CB 1.867 34.359 32.500 -0.012 0.000 1.306 82 K HN 0.639 nan 8.250 nan 0.000 0.435 83 G N 3.073 111.912 108.800 0.065 0.000 2.473 83 G HA2 0.751 4.716 3.960 0.008 0.000 0.321 83 G HA3 0.751 4.716 3.960 0.008 0.000 0.321 83 G C -1.033 173.964 174.900 0.161 0.000 1.200 83 G CA -0.735 44.443 45.100 0.129 0.000 0.963 83 G HN 0.471 nan 8.290 nan 0.000 0.483 84 I N 0.593 121.305 120.570 0.238 0.000 2.478 84 I HA 0.239 4.414 4.170 0.008 0.000 0.287 84 I C -0.398 175.871 176.117 0.254 0.000 1.042 84 I CA -0.627 60.813 61.300 0.233 0.000 1.067 84 I CB 2.402 40.565 38.000 0.271 0.000 1.233 84 I HN 0.216 nan 8.210 nan 0.000 0.431 85 Q N 4.847 124.765 119.800 0.196 0.000 2.294 85 Q HA 0.364 4.709 4.340 0.008 0.000 0.257 85 Q C -0.854 175.274 176.000 0.214 0.000 0.955 85 Q CA -0.421 55.495 55.803 0.188 0.000 0.936 85 Q CB 2.289 31.105 28.738 0.130 0.000 1.188 85 Q HN 0.419 nan 8.270 nan 0.000 0.420 86 V N 4.194 124.260 119.914 0.252 0.000 2.406 86 V HA 0.224 4.349 4.120 0.008 0.000 0.272 86 V C 0.014 176.204 176.094 0.160 0.000 1.043 86 V CA -0.079 62.355 62.300 0.223 0.000 0.915 86 V CB 1.329 33.298 31.823 0.244 0.000 0.988 86 V HN 0.711 nan 8.190 nan 0.000 0.466 87 E N 4.159 124.454 120.200 0.159 0.000 2.288 87 E HA 0.711 5.066 4.350 0.008 0.000 0.268 87 E C -1.054 175.623 176.600 0.128 0.000 0.885 87 E CA -0.734 55.747 56.400 0.135 0.000 0.767 87 E CB 2.634 32.415 29.700 0.135 0.000 1.220 87 E HN 0.709 nan 8.360 nan 0.000 0.427 88 I N -0.582 120.058 120.570 0.117 0.000 2.689 88 I HA 0.621 4.796 4.170 0.008 0.000 0.299 88 I C -1.126 175.094 176.117 0.172 0.000 1.059 88 I CA -1.147 60.173 61.300 0.034 0.000 1.055 88 I CB 1.302 39.203 38.000 -0.164 0.000 1.243 88 I HN 0.482 nan 8.210 nan 0.000 0.425 89 Y N 1.631 121.976 120.300 0.076 0.000 2.545 89 Y HA 0.840 5.394 4.550 0.006 0.000 0.348 89 Y C -0.672 175.284 175.900 0.095 0.000 1.002 89 Y CA -1.367 56.781 58.100 0.080 0.000 1.039 89 Y CB 1.771 40.248 38.460 0.030 0.000 1.271 89 Y HN 0.654 nan 8.280 nan 0.000 0.467 90 S N 2.786 118.646 115.700 0.266 0.000 2.720 90 S HA 0.620 5.095 4.470 0.008 0.000 0.278 90 S C -2.222 172.610 174.600 0.387 0.000 1.172 90 S CA -0.419 57.917 58.200 0.227 0.000 1.019 90 S CB 0.382 63.694 63.200 0.187 0.000 1.049 90 S HN 0.657 nan 8.310 nan 0.000 0.483 91 F N 7.732 127.777 119.950 0.157 0.000 2.706 91 F HA 0.441 4.974 4.527 0.010 0.000 0.365 91 F C -2.242 173.612 175.800 0.091 0.000 1.469 91 F CA -1.725 56.348 58.000 0.121 0.000 1.110 91 F CB 1.538 40.608 39.000 0.117 0.000 1.893 91 F HN 0.440 nan 8.300 nan 0.000 0.573 92 P HA 0.107 nan 4.420 nan 0.000 0.245 92 P C -0.450 176.785 177.300 -0.109 0.000 1.203 92 P CA 0.492 63.572 63.100 -0.032 0.000 0.792 92 P CB 0.863 32.574 31.700 0.019 0.000 0.997 93 K N 0.343 120.657 120.400 -0.144 0.000 2.371 93 K HA 0.321 4.646 4.320 0.008 0.000 0.251 93 K C -0.515 175.970 176.600 -0.191 0.000 0.934 93 K CA -0.824 55.387 56.287 -0.126 0.000 0.798 93 K CB 1.688 34.162 32.500 -0.043 0.000 1.204 93 K HN -0.183 nan 8.250 nan 0.000 0.427 94 D N 3.320 123.632 120.400 -0.147 0.000 2.368 94 D HA 0.092 4.736 4.640 0.008 0.000 0.240 94 D C -1.960 174.311 176.300 -0.049 0.000 1.169 94 D CA -1.053 52.873 54.000 -0.124 0.000 0.906 94 D CB 0.442 41.196 40.800 -0.078 0.000 1.187 94 D HN 0.256 nan 8.370 nan 0.000 0.435 95 P HA 0.164 nan 4.420 nan 0.000 0.274 95 P C -0.829 176.489 177.300 0.030 0.000 1.260 95 P CA -0.224 62.899 63.100 0.037 0.000 0.793 95 P CB 0.928 32.670 31.700 0.071 0.000 1.048 96 E N -0.308 119.918 120.200 0.045 0.000 2.256 96 E HA 0.490 4.844 4.350 0.008 0.000 0.268 96 E C -0.744 175.900 176.600 0.073 0.000 0.877 96 E CA -0.627 55.802 56.400 0.048 0.000 0.757 96 E CB 1.572 31.295 29.700 0.037 0.000 1.183 96 E HN 0.318 nan 8.360 nan 0.000 0.418 97 I N 2.462 123.081 120.570 0.080 0.000 2.437 97 I HA 0.283 4.457 4.170 0.008 0.000 0.298 97 I C -0.247 175.965 176.117 0.159 0.000 0.984 97 I CA -0.419 60.943 61.300 0.103 0.000 1.214 97 I CB 1.054 39.099 38.000 0.076 0.000 1.365 97 I HN 0.451 nan 8.210 nan 0.000 0.469 98 H N 6.813 125.908 119.070 0.042 0.000 2.877 98 H HA 0.510 5.071 4.556 0.008 0.000 0.347 98 H C -1.861 173.493 175.328 0.043 0.000 1.042 98 H CA -0.751 55.318 56.048 0.036 0.000 1.276 98 H CB 1.535 31.314 29.762 0.029 0.000 1.681 98 H HN 0.444 nan 8.280 nan 0.000 0.521 99 L N 3.346 124.339 121.223 -0.383 0.000 2.331 99 L HA 0.212 4.556 4.340 0.008 0.000 0.275 99 L C 1.420 177.979 176.870 -0.518 0.000 1.022 99 L CA -0.543 54.090 54.840 -0.346 0.000 0.812 99 L CB 1.900 43.887 42.059 -0.120 0.000 1.257 99 L HN 0.601 nan 8.230 nan 0.000 0.435 100 S N 0.518 116.017 115.700 -0.334 0.000 2.368 100 S HA 0.083 4.558 4.470 0.008 0.000 0.224 100 S C 0.524 175.053 174.600 -0.118 0.000 1.029 100 S CA 1.286 59.356 58.200 -0.215 0.000 0.988 100 S CB 0.147 63.263 63.200 -0.139 0.000 0.838 100 S HN 0.906 nan 8.310 nan 0.000 0.462 101 G N 0.244 108.978 108.800 -0.109 0.000 2.731 101 G HA2 0.528 4.492 3.960 0.008 0.000 0.309 101 G HA3 0.528 4.492 3.960 0.008 0.000 0.309 101 G C -3.152 171.712 174.900 -0.059 0.000 1.273 101 G CA -0.715 44.346 45.100 -0.065 0.000 0.798 101 G HN 0.178 nan 8.290 nan 0.000 0.509 102 P HA 0.551 nan 4.420 nan 0.000 0.281 102 P C -0.850 176.422 177.300 -0.046 0.000 1.264 102 P CA -0.574 62.507 63.100 -0.031 0.000 0.824 102 P CB 1.498 33.187 31.700 -0.018 0.000 1.092 103 L N 1.410 122.614 121.223 -0.032 0.000 2.499 103 L HA 0.126 4.471 4.340 0.008 0.000 0.273 103 L C 0.942 177.789 176.870 -0.039 0.000 1.195 103 L CA 1.279 56.094 54.840 -0.041 0.000 0.882 103 L CB -0.784 41.274 42.059 -0.002 0.000 1.133 103 L HN 0.383 nan 8.230 nan 0.000 0.483 104 E N 1.835 122.001 120.200 -0.057 0.000 2.278 104 E HA 0.518 4.872 4.350 0.008 0.000 0.272 104 E C -0.840 175.734 176.600 -0.043 0.000 0.890 104 E CA -0.951 55.423 56.400 -0.043 0.000 0.770 104 E CB 1.656 31.328 29.700 -0.046 0.000 1.212 104 E HN 0.675 nan 8.360 nan 0.000 0.415 105 A N 2.133 124.938 122.820 -0.025 0.000 2.563 105 A HA 0.315 4.640 4.320 0.008 0.000 0.256 105 A C 1.342 178.911 177.584 -0.023 0.000 1.056 105 A CA 1.332 53.359 52.037 -0.017 0.000 0.775 105 A CB -0.838 18.157 19.000 -0.009 0.000 0.973 105 A HN 0.995 nan 8.150 nan 0.000 0.516 106 G N 1.365 110.150 108.800 -0.025 0.000 2.184 106 G HA2 -0.249 3.716 3.960 0.008 0.000 0.264 106 G HA3 -0.249 3.716 3.960 0.008 0.000 0.264 106 G C 0.234 175.109 174.900 -0.042 0.000 0.975 106 G CA 0.896 45.980 45.100 -0.026 0.000 0.642 106 G HN 1.170 nan 8.290 nan 0.000 0.536 107 K N 1.804 122.166 120.400 -0.063 0.000 2.367 107 K HA 0.562 4.887 4.320 0.008 0.000 0.263 107 K C -2.115 174.405 176.600 -0.133 0.000 1.000 107 K CA -2.609 53.630 56.287 -0.080 0.000 0.891 107 K CB 1.655 34.112 32.500 -0.072 0.000 1.117 107 K HN 0.086 nan 8.250 nan 0.000 0.443 108 P HA 0.061 nan 4.420 nan 0.000 0.268 108 P C -0.350 176.809 177.300 -0.235 0.000 1.204 108 P CA -0.115 62.871 63.100 -0.190 0.000 0.768 108 P CB 0.437 32.074 31.700 -0.106 0.000 0.842 109 I N -0.568 119.759 120.570 -0.406 0.000 2.648 109 I HA 0.582 4.756 4.170 0.008 0.000 0.304 109 I C -0.469 175.498 176.117 -0.250 0.000 1.009 109 I CA -0.750 60.346 61.300 -0.340 0.000 1.114 109 I CB 2.072 39.834 38.000 -0.397 0.000 1.293 109 I HN 0.056 nan 8.210 nan 0.000 0.449 110 T N 4.412 118.885 114.554 -0.134 0.000 2.770 110 T HA 0.489 4.844 4.350 0.008 0.000 0.283 110 T C -0.231 174.444 174.700 -0.041 0.000 0.988 110 T CA -0.427 61.647 62.100 -0.044 0.000 0.957 110 T CB 1.518 70.365 68.868 -0.034 0.000 0.930 110 T HN 0.409 nan 8.240 nan 0.000 0.443 111 V N 4.113 124.060 119.914 0.055 0.000 2.439 111 V HA 0.465 4.590 4.120 0.008 0.000 0.282 111 V C 0.274 176.404 176.094 0.061 0.000 1.039 111 V CA -0.769 61.565 62.300 0.056 0.000 0.913 111 V CB 1.458 33.362 31.823 0.136 0.000 0.983 111 V HN 0.705 nan 8.190 nan 0.000 0.460 112 K N 3.885 124.326 120.400 0.069 0.000 2.339 112 K HA 0.508 4.832 4.320 0.008 0.000 0.264 112 K C -1.136 175.539 176.600 0.126 0.000 0.986 112 K CA -0.372 55.990 56.287 0.124 0.000 0.866 112 K CB 1.230 33.863 32.500 0.221 0.000 1.103 112 K HN 0.811 nan 8.250 nan 0.000 0.441 113 c N 4.450 123.114 118.600 0.107 0.000 2.281 113 c HA 0.684 5.259 4.570 0.008 0.000 0.323 113 c C -0.370 173.781 174.090 0.102 0.000 1.270 113 c CA -0.172 56.217 56.329 0.100 0.000 1.559 113 c CB -0.478 42.086 42.510 0.090 0.000 2.239 113 c HN 0.872 nan 8.230 nan 0.000 0.488 114 S N 4.774 120.526 115.700 0.087 0.000 2.627 114 S HA 0.910 5.384 4.470 0.008 0.000 0.283 114 S C -1.168 173.470 174.600 0.063 0.000 1.127 114 S CA -0.609 57.632 58.200 0.068 0.000 0.863 114 S CB 1.552 64.780 63.200 0.046 0.000 1.121 114 S HN 1.057 nan 8.310 nan 0.000 0.479 115 V N -0.016 119.929 119.914 0.053 0.000 2.760 115 V HA 0.890 5.015 4.120 0.008 0.000 0.309 115 V C 0.083 176.218 176.094 0.067 0.000 1.077 115 V CA -0.861 61.488 62.300 0.081 0.000 0.910 115 V CB 1.111 33.031 31.823 0.161 0.000 1.008 115 V HN 1.328 nan 8.190 nan 0.000 0.424 116 A N 1.875 124.738 122.820 0.072 0.000 2.306 116 A HA 0.698 5.023 4.320 0.008 0.000 0.314 116 A C 0.252 177.916 177.584 0.133 0.000 1.164 116 A CA -0.238 51.844 52.037 0.075 0.000 0.822 116 A CB 0.157 19.183 19.000 0.044 0.000 1.130 116 A HN 1.080 nan 8.150 nan 0.000 0.496 117 D N -0.155 120.342 120.400 0.162 0.000 2.708 117 D HA -0.144 4.501 4.640 0.008 0.000 0.236 117 D C -0.235 176.238 176.300 0.289 0.000 1.146 117 D CA 1.340 55.470 54.000 0.217 0.000 0.662 117 D CB -1.407 39.481 40.800 0.146 0.000 1.059 117 D HN 0.569 nan 8.370 nan 0.000 0.428 118 V N 0.590 120.726 119.914 0.369 0.000 2.427 118 V HA 0.606 4.731 4.120 0.008 0.000 0.286 118 V C -0.970 175.315 176.094 0.319 0.000 1.034 118 V CA -0.554 61.976 62.300 0.384 0.000 0.893 118 V CB 1.725 33.781 31.823 0.389 0.000 0.982 118 V HN 0.189 nan 8.190 nan 0.000 0.452 119 Y N 8.076 128.381 120.300 0.008 0.000 2.479 119 Y HA 0.713 5.267 4.550 0.007 0.000 0.338 119 Y C -2.730 173.098 175.900 -0.121 0.000 1.055 119 Y CA -2.027 55.920 58.100 -0.254 0.000 1.023 119 Y CB 3.125 41.500 38.460 -0.141 0.000 1.287 119 Y HN 0.535 nan 8.280 nan 0.000 0.447 120 P HA 0.189 nan 4.420 nan 0.000 0.286 120 P C 0.040 176.922 177.300 -0.697 0.000 1.261 120 P CA -0.193 62.074 63.100 -1.389 0.000 0.821 120 P CB 1.272 32.347 31.700 -1.042 0.000 1.013 121 F N 1.452 121.243 119.950 -0.265 0.000 2.171 121 F HA -0.146 4.385 4.527 0.007 0.000 0.300 121 F C 1.917 177.730 175.800 0.022 0.000 1.090 121 F CA 1.538 59.498 58.000 -0.068 0.000 1.293 121 F CB -1.798 37.193 39.000 -0.015 0.000 1.013 121 F HN 0.275 nan 8.300 nan 0.000 0.486 122 D N -0.012 120.449 120.400 0.102 0.000 2.392 122 D HA -0.128 4.517 4.640 0.008 0.000 0.228 122 D C 1.348 177.672 176.300 0.040 0.000 1.003 122 D CA 0.586 54.639 54.000 0.089 0.000 0.917 122 D CB -0.559 40.265 40.800 0.041 0.000 0.890 122 D HN 0.268 nan 8.370 nan 0.000 0.532 123 R N -0.855 119.647 120.500 0.003 0.000 2.596 123 R HA 0.324 4.669 4.340 0.008 0.000 0.369 123 R C -0.666 175.649 176.300 0.025 0.000 1.042 123 R CA -0.495 55.609 56.100 0.008 0.000 1.120 123 R CB 0.547 30.823 30.300 -0.040 0.000 1.353 123 R HN 0.093 nan 8.270 nan 0.000 0.564 124 L N 0.733 122.008 121.223 0.088 0.000 2.322 124 L HA 0.429 4.774 4.340 0.008 0.000 0.281 124 L C -0.948 176.061 176.870 0.232 0.000 1.014 124 L CA -0.200 54.705 54.840 0.108 0.000 0.815 124 L CB 1.546 43.695 42.059 0.150 0.000 1.247 124 L HN -0.009 nan 8.230 nan 0.000 0.421 125 E N 5.269 125.564 120.200 0.158 0.000 2.224 125 E HA 0.447 4.802 4.350 0.008 0.000 0.265 125 E C -1.538 175.158 176.600 0.161 0.000 0.878 125 E CA -0.625 55.869 56.400 0.156 0.000 0.759 125 E CB 1.465 31.219 29.700 0.090 0.000 1.164 125 E HN 0.707 nan 8.360 nan 0.000 0.414 126 I N 3.745 124.440 120.570 0.209 0.000 2.336 126 I HA 0.260 4.435 4.170 0.008 0.000 0.292 126 I C -0.618 175.556 176.117 0.095 0.000 0.991 126 I CA -0.689 60.718 61.300 0.178 0.000 1.227 126 I CB 1.345 39.496 38.000 0.252 0.000 1.366 126 I HN 0.419 nan 8.210 nan 0.000 0.466 127 D N 6.342 126.782 120.400 0.067 0.000 2.217 127 D HA 0.456 5.101 4.640 0.008 0.000 0.243 127 D C -0.904 175.407 176.300 0.018 0.000 1.054 127 D CA -0.283 53.732 54.000 0.025 0.000 0.838 127 D CB 2.509 43.316 40.800 0.011 0.000 1.162 127 D HN 0.158 nan 8.370 nan 0.000 0.472 128 L N 3.525 124.742 121.223 -0.008 0.000 2.316 128 L HA 0.428 4.772 4.340 0.008 0.000 0.280 128 L C -1.660 175.171 176.870 -0.066 0.000 1.006 128 L CA -0.428 54.403 54.840 -0.016 0.000 0.836 128 L CB 0.731 42.790 42.059 0.000 0.000 1.221 128 L HN 0.222 nan 8.230 nan 0.000 0.418 129 L N 4.261 125.449 121.223 -0.059 0.000 2.330 129 L HA 0.625 4.970 4.340 0.008 0.000 0.271 129 L C -0.188 176.642 176.870 -0.067 0.000 1.013 129 L CA -0.551 54.238 54.840 -0.085 0.000 0.816 129 L CB 1.407 43.433 42.059 -0.055 0.000 1.287 129 L HN 0.465 nan 8.230 nan 0.000 0.435 130 K N 1.459 121.822 120.400 -0.061 0.000 2.483 130 K HA 0.607 4.932 4.320 0.008 0.000 0.256 130 K C 0.219 176.822 176.600 0.004 0.000 0.961 130 K CA 0.309 56.563 56.287 -0.055 0.000 0.873 130 K CB 1.068 33.490 32.500 -0.130 0.000 1.107 130 K HN 0.791 nan 8.250 nan 0.000 0.432 131 G N 4.001 112.802 108.800 0.001 0.000 2.528 131 G HA2 -0.277 3.688 3.960 0.008 0.000 0.262 131 G HA3 -0.277 3.688 3.960 0.008 0.000 0.262 131 G C -0.116 174.799 174.900 0.024 0.000 1.200 131 G CA 0.244 45.352 45.100 0.014 0.000 0.951 131 G HN 0.709 nan 8.290 nan 0.000 0.566 132 D N 0.875 121.298 120.400 0.038 0.000 2.358 132 D HA 0.182 4.827 4.640 0.008 0.000 0.224 132 D C 0.772 177.115 176.300 0.072 0.000 1.123 132 D CA 0.402 54.424 54.000 0.037 0.000 0.833 132 D CB -0.143 40.675 40.800 0.029 0.000 0.946 132 D HN 0.536 nan 8.370 nan 0.000 0.505 133 H N 0.967 120.016 119.070 -0.036 0.000 2.488 133 H HA 0.266 4.827 4.556 0.008 0.000 0.322 133 H C -0.655 174.645 175.328 -0.048 0.000 1.078 133 H CA -0.996 55.027 56.048 -0.041 0.000 1.260 133 H CB 1.383 31.114 29.762 -0.052 0.000 1.425 133 H HN -0.070 nan 8.280 nan 0.000 0.471 134 L N 6.192 127.095 121.223 -0.533 0.000 2.385 134 L HA 0.072 4.416 4.340 0.008 0.000 0.281 134 L C 0.964 177.441 176.870 -0.655 0.000 1.106 134 L CA 0.239 54.808 54.840 -0.452 0.000 0.856 134 L CB 0.365 42.278 42.059 -0.243 0.000 1.186 134 L HN 0.810 nan 8.230 nan 0.000 0.453 135 M N 3.077 122.437 119.600 -0.400 0.000 2.248 135 M HA 0.077 4.562 4.480 0.008 0.000 0.265 135 M C 0.573 176.784 176.300 -0.148 0.000 1.079 135 M CA 1.053 56.195 55.300 -0.264 0.000 1.150 135 M CB 0.044 32.543 32.600 -0.169 0.000 1.366 135 M HN 0.529 nan 8.290 nan 0.000 0.433 136 K N 0.386 120.717 120.400 -0.115 0.000 2.598 136 K HA 0.265 4.590 4.320 0.008 0.000 0.271 136 K C -1.563 175.005 176.600 -0.052 0.000 0.947 136 K CA -0.410 55.837 56.287 -0.067 0.000 0.854 136 K CB 1.851 34.331 32.500 -0.033 0.000 1.401 136 K HN 0.118 nan 8.250 nan 0.000 0.415 137 S N 1.852 117.522 115.700 -0.049 0.000 2.568 137 S HA 0.597 5.072 4.470 0.008 0.000 0.293 137 S C -1.246 173.316 174.600 -0.063 0.000 1.089 137 S CA -0.757 57.422 58.200 -0.036 0.000 0.945 137 S CB 2.113 65.292 63.200 -0.035 0.000 1.077 137 S HN 0.535 nan 8.310 nan 0.000 0.485 138 Q N 0.478 120.233 119.800 -0.076 0.000 2.347 138 Q HA 0.621 4.966 4.340 0.008 0.000 0.271 138 Q C -1.458 174.322 176.000 -0.366 0.000 1.064 138 Q CA -0.200 55.465 55.803 -0.230 0.000 0.800 138 Q CB 2.112 30.739 28.738 -0.184 0.000 1.304 138 Q HN 0.851 nan 8.270 nan 0.000 0.438 139 E N 1.845 121.710 120.200 -0.558 0.000 2.320 139 E HA 0.610 4.965 4.350 0.008 0.000 0.264 139 E C -1.330 174.778 176.600 -0.820 0.000 0.923 139 E CA -0.727 55.399 56.400 -0.457 0.000 0.796 139 E CB 1.244 30.841 29.700 -0.171 0.000 1.262 139 E HN 0.543 nan 8.360 nan 0.000 0.428 140 F N 2.765 122.739 119.950 0.040 0.000 2.691 140 F HA 0.296 4.827 4.527 0.006 0.000 0.371 140 F C 0.162 176.000 175.800 0.063 0.000 1.159 140 F CA -0.288 57.740 58.000 0.046 0.000 1.174 140 F CB 0.486 39.522 39.000 0.060 0.000 1.419 140 F HN 0.277 nan 8.300 nan 0.000 0.514 141 L N -0.096 121.192 121.223 0.110 0.000 2.781 141 L HA 0.309 4.654 4.340 0.008 0.000 0.245 141 L C 1.501 178.418 176.870 0.079 0.000 1.118 141 L CA 0.329 55.223 54.840 0.089 0.000 0.918 141 L CB 0.144 42.225 42.059 0.037 0.000 1.246 141 L HN 0.355 nan 8.230 nan 0.000 0.526 142 E N 0.818 121.061 120.200 0.072 0.000 2.127 142 E HA -0.055 4.300 4.350 0.008 0.000 0.191 142 E C -0.175 176.470 176.600 0.075 0.000 0.964 142 E CA 0.374 56.808 56.400 0.056 0.000 0.832 142 E CB 0.015 29.732 29.700 0.027 0.000 0.790 142 E HN 0.478 nan 8.360 nan 0.000 0.465 143 D N 1.896 122.356 120.400 0.101 0.000 2.380 143 D HA 0.100 4.745 4.640 0.008 0.000 0.270 143 D C 0.531 176.901 176.300 0.118 0.000 1.363 143 D CA 0.172 54.221 54.000 0.082 0.000 1.057 143 D CB 0.666 41.494 40.800 0.046 0.000 1.096 143 D HN 0.116 nan 8.370 nan 0.000 0.524 144 A N 2.813 125.689 122.820 0.093 0.000 1.904 144 A HA -0.172 4.153 4.320 0.008 0.000 0.207 144 A C 1.479 179.138 177.584 0.124 0.000 1.231 144 A CA 0.928 53.025 52.037 0.100 0.000 0.655 144 A CB -0.317 18.723 19.000 0.068 0.000 0.875 144 A HN 0.438 nan 8.150 nan 0.000 0.478 145 D N 0.201 120.662 120.400 0.101 0.000 2.561 145 D HA 0.137 4.782 4.640 0.008 0.000 0.232 145 D C 0.073 176.443 176.300 0.116 0.000 1.198 145 D CA -0.109 53.956 54.000 0.108 0.000 0.826 145 D CB -0.256 40.590 40.800 0.076 0.000 0.992 145 D HN 0.511 nan 8.370 nan 0.000 0.490 146 R N -0.213 120.381 120.500 0.157 0.000 2.389 146 R HA 0.309 4.654 4.340 0.008 0.000 0.295 146 R C 0.466 176.919 176.300 0.254 0.000 1.075 146 R CA -0.137 56.052 56.100 0.147 0.000 1.005 146 R CB 1.202 31.581 30.300 0.131 0.000 0.987 146 R HN -0.195 nan 8.270 nan 0.000 0.452 147 K N 1.350 121.759 120.400 0.015 0.000 2.399 147 K HA 0.037 4.362 4.320 0.008 0.000 0.196 147 K C 0.703 176.762 176.600 -0.903 0.000 1.117 147 K CA 0.101 56.243 56.287 -0.242 0.000 0.965 147 K CB 0.782 33.093 32.500 -0.316 0.000 0.983 147 K HN 0.672 nan 8.250 nan 0.000 0.531 148 S N 1.072 116.399 115.700 -0.621 0.000 2.563 148 S HA -0.001 4.473 4.470 0.008 0.000 0.269 148 S C 0.690 175.213 174.600 -0.129 0.000 1.364 148 S CA -0.215 57.626 58.200 -0.598 0.000 1.010 148 S CB 0.294 63.330 63.200 -0.272 0.000 0.877 148 S HN 0.220 nan 8.310 nan 0.000 0.549 149 L N 2.576 123.783 121.223 -0.027 0.000 2.955 149 L HA 0.232 4.577 4.340 0.008 0.000 0.238 149 L C 1.137 178.088 176.870 0.135 0.000 1.359 149 L CA -0.026 54.941 54.840 0.212 0.000 1.214 149 L CB -0.771 41.412 42.059 0.207 0.000 1.600 149 L HN 0.736 nan 8.230 nan 0.000 0.442 150 E N 0.392 120.624 120.200 0.053 0.000 2.409 150 E HA 0.070 4.424 4.350 0.008 0.000 0.257 150 E C -0.056 176.490 176.600 -0.090 0.000 1.150 150 E CA 0.108 56.462 56.400 -0.077 0.000 0.942 150 E CB 1.001 30.581 29.700 -0.199 0.000 0.979 150 E HN 0.128 nan 8.360 nan 0.000 0.447 151 T N 3.526 118.022 114.554 -0.097 0.000 2.780 151 T HA 0.168 4.523 4.350 0.008 0.000 0.294 151 T C -0.069 174.517 174.700 -0.190 0.000 0.949 151 T CA -0.582 61.467 62.100 -0.086 0.000 1.074 151 T CB 0.607 69.450 68.868 -0.042 0.000 0.910 151 T HN 0.074 nan 8.240 nan 0.000 0.501 152 K N 2.461 122.708 120.400 -0.255 0.000 2.130 152 K HA 0.669 4.994 4.320 0.008 0.000 0.268 152 K C -0.284 176.203 176.600 -0.189 0.000 0.983 152 K CA -0.505 55.494 56.287 -0.480 0.000 0.893 152 K CB 1.791 33.716 32.500 -0.958 0.000 1.066 152 K HN 0.516 nan 8.250 nan 0.000 0.450 153 S N 1.285 116.974 115.700 -0.018 0.000 2.569 153 S HA 0.531 5.006 4.470 0.008 0.000 0.280 153 S C -1.443 173.321 174.600 0.274 0.000 1.111 153 S CA -0.775 57.508 58.200 0.139 0.000 0.887 153 S CB 1.755 65.008 63.200 0.087 0.000 1.095 153 S HN 0.411 nan 8.310 nan 0.000 0.476 154 L N 1.933 123.274 121.223 0.196 0.000 2.346 154 L HA 0.700 5.045 4.340 0.008 0.000 0.276 154 L C -0.780 176.152 176.870 0.103 0.000 1.006 154 L CA -0.094 54.835 54.840 0.148 0.000 0.817 154 L CB 1.478 43.614 42.059 0.127 0.000 1.272 154 L HN 0.753 nan 8.230 nan 0.000 0.421 155 E N 2.830 123.078 120.200 0.080 0.000 2.256 155 E HA 0.641 4.996 4.350 0.008 0.000 0.268 155 E C -1.902 174.735 176.600 0.062 0.000 0.877 155 E CA -0.569 55.874 56.400 0.072 0.000 0.757 155 E CB 2.704 32.444 29.700 0.068 0.000 1.183 155 E HN 0.498 nan 8.360 nan 0.000 0.418 156 V N 3.047 123.007 119.914 0.077 0.000 2.686 156 V HA 0.508 4.632 4.120 0.008 0.000 0.306 156 V C -1.167 175.009 176.094 0.138 0.000 1.065 156 V CA -0.190 62.164 62.300 0.091 0.000 0.894 156 V CB 2.299 34.170 31.823 0.079 0.000 1.004 156 V HN 0.695 nan 8.190 nan 0.000 0.424 157 T N 7.840 122.468 114.554 0.124 0.000 2.824 157 T HA 0.791 5.146 4.350 0.008 0.000 0.280 157 T C -0.856 173.967 174.700 0.205 0.000 0.995 157 T CA -0.087 62.080 62.100 0.113 0.000 1.009 157 T CB 0.965 69.858 68.868 0.041 0.000 0.955 157 T HN 0.809 nan 8.240 nan 0.000 0.452 158 F N -0.582 119.369 119.950 0.002 0.000 2.668 158 F HA 0.728 5.260 4.527 0.008 0.000 0.309 158 F C -0.909 174.892 175.800 0.003 0.000 1.117 158 F CA -1.033 56.971 58.000 0.008 0.000 0.951 158 F CB 0.954 39.965 39.000 0.017 0.000 1.323 158 F HN 0.316 nan 8.300 nan 0.000 0.451 159 T N 3.109 117.681 114.554 0.029 0.000 2.758 159 T HA 0.473 4.827 4.350 0.008 0.000 0.285 159 T C -2.792 171.939 174.700 0.052 0.000 0.981 159 T CA -1.248 60.798 62.100 -0.091 0.000 0.965 159 T CB 1.127 69.989 68.868 -0.011 0.000 0.927 159 T HN 0.342 nan 8.240 nan 0.000 0.448 160 P HA 0.209 nan 4.420 nan 0.000 0.271 160 P C -0.234 177.125 177.300 0.098 0.000 1.226 160 P CA -0.478 62.698 63.100 0.127 0.000 0.765 160 P CB 0.337 32.038 31.700 0.001 0.000 0.835 161 V N 1.762 121.753 119.914 0.128 0.000 2.837 161 V HA 0.284 4.409 4.120 0.008 0.000 0.310 161 V C 1.491 177.620 176.094 0.059 0.000 1.059 161 V CA -0.537 61.806 62.300 0.071 0.000 1.004 161 V CB 0.935 32.794 31.823 0.061 0.000 1.045 161 V HN 0.274 nan 8.190 nan 0.000 0.465 162 I N 1.361 121.953 120.570 0.036 0.000 2.185 162 I HA -0.215 3.960 4.170 0.008 0.000 0.246 162 I C 2.552 178.687 176.117 0.030 0.000 1.088 162 I CA 2.164 63.480 61.300 0.028 0.000 1.347 162 I CB -0.503 37.508 38.000 0.018 0.000 1.041 162 I HN 1.077 nan 8.210 nan 0.000 0.415 163 E N -0.104 120.112 120.200 0.027 0.000 2.333 163 E HA -0.239 4.116 4.350 0.008 0.000 0.198 163 E C 1.158 177.774 176.600 0.026 0.000 1.007 163 E CA 1.166 57.577 56.400 0.020 0.000 0.845 163 E CB -0.140 29.566 29.700 0.009 0.000 0.766 163 E HN 0.517 nan 8.360 nan 0.000 0.507 164 D N 0.661 121.089 120.400 0.048 0.000 2.277 164 D HA 0.006 4.650 4.640 0.008 0.000 0.208 164 D C 0.698 177.033 176.300 0.058 0.000 0.962 164 D CA 0.284 54.320 54.000 0.060 0.000 0.865 164 D CB -0.046 40.832 40.800 0.129 0.000 0.939 164 D HN 0.290 nan 8.370 nan 0.000 0.510 165 I N 0.644 121.245 120.570 0.052 0.000 2.828 165 I HA 0.020 4.195 4.170 0.008 0.000 0.292 165 I C 1.674 177.810 176.117 0.031 0.000 1.206 165 I CA 0.745 62.070 61.300 0.042 0.000 1.420 165 I CB 0.123 38.142 38.000 0.031 0.000 1.368 165 I HN 0.137 nan 8.210 nan 0.000 0.556 166 G N 4.252 113.071 108.800 0.032 0.000 2.176 166 G HA2 -0.240 3.725 3.960 0.008 0.000 0.253 166 G HA3 -0.240 3.725 3.960 0.008 0.000 0.253 166 G C 0.321 175.234 174.900 0.022 0.000 0.979 166 G CA -0.353 44.762 45.100 0.024 0.000 0.641 166 G HN 0.590 nan 8.290 nan 0.000 0.530 167 K N -0.042 120.374 120.400 0.026 0.000 2.118 167 K HA 0.573 4.898 4.320 0.008 0.000 0.264 167 K C 0.005 176.617 176.600 0.020 0.000 1.000 167 K CA -0.548 55.749 56.287 0.017 0.000 0.929 167 K CB 2.125 34.631 32.500 0.010 0.000 1.021 167 K HN 0.021 nan 8.250 nan 0.000 0.463 168 V N 3.996 123.918 119.914 0.013 0.000 2.370 168 V HA 0.213 4.338 4.120 0.008 0.000 0.283 168 V C 0.069 176.168 176.094 0.008 0.000 1.023 168 V CA -0.769 61.540 62.300 0.015 0.000 0.857 168 V CB 1.032 32.862 31.823 0.013 0.000 0.985 168 V HN 0.564 nan 8.190 nan 0.000 0.443 169 L N 5.653 126.885 121.223 0.015 0.000 2.360 169 L HA 0.399 4.744 4.340 0.008 0.000 0.276 169 L C -0.378 176.499 176.870 0.012 0.000 1.121 169 L CA -0.127 54.717 54.840 0.007 0.000 0.845 169 L CB 1.209 43.285 42.059 0.029 0.000 1.143 169 L HN 0.368 nan 8.230 nan 0.000 0.452 170 V N 3.164 123.080 119.914 0.003 0.000 2.409 170 V HA 0.235 4.360 4.120 0.008 0.000 0.291 170 V C -0.276 175.827 176.094 0.015 0.000 1.020 170 V CA -0.662 61.644 62.300 0.011 0.000 0.848 170 V CB 1.823 33.650 31.823 0.007 0.000 0.990 170 V HN 0.911 nan 8.190 nan 0.000 0.430 171 c N 7.411 126.028 118.600 0.029 0.000 2.281 171 c HA 0.747 5.321 4.570 0.008 0.000 0.323 171 c C -0.015 174.106 174.090 0.052 0.000 1.270 171 c CA -0.602 55.752 56.329 0.042 0.000 1.559 171 c CB -0.017 42.525 42.510 0.054 0.000 2.239 171 c HN 0.981 nan 8.230 nan 0.000 0.488 172 R N 4.093 124.629 120.500 0.060 0.000 2.437 172 R HA 0.705 5.049 4.340 0.008 0.000 0.310 172 R C -0.591 175.777 176.300 0.114 0.000 0.955 172 R CA -0.160 55.986 56.100 0.077 0.000 0.851 172 R CB 1.926 32.259 30.300 0.054 0.000 1.161 172 R HN 0.877 nan 8.270 nan 0.000 0.446 173 A N 3.516 126.441 122.820 0.175 0.000 2.271 173 A HA 0.473 4.797 4.320 0.008 0.000 0.317 173 A C -0.856 176.885 177.584 0.261 0.000 1.245 173 A CA -0.713 51.476 52.037 0.254 0.000 0.857 173 A CB 0.594 19.831 19.000 0.396 0.000 1.175 173 A HN 0.638 nan 8.150 nan 0.000 0.512 174 K N 1.823 122.266 120.400 0.072 0.000 2.413 174 K HA 0.567 4.891 4.320 0.008 0.000 0.257 174 K C -1.341 175.097 176.600 -0.270 0.000 0.946 174 K CA -0.448 55.788 56.287 -0.087 0.000 0.823 174 K CB 2.288 34.737 32.500 -0.085 0.000 1.109 174 K HN 0.462 nan 8.250 nan 0.000 0.427 175 L N 3.375 124.276 121.223 -0.536 0.000 2.305 175 L HA 0.287 4.631 4.340 0.008 0.000 0.284 175 L C -0.827 175.820 176.870 -0.372 0.000 1.013 175 L CA -0.287 54.221 54.840 -0.553 0.000 0.819 175 L CB 0.671 42.114 42.059 -1.026 0.000 1.227 175 L HN 0.673 nan 8.230 nan 0.000 0.417 176 H N 7.031 125.988 119.070 -0.188 0.000 2.820 176 H HA 0.270 4.832 4.556 0.009 0.000 0.248 176 H C 1.101 176.341 175.328 -0.147 0.000 1.714 176 H CA 0.229 56.196 56.048 -0.135 0.000 1.334 176 H CB 0.623 30.330 29.762 -0.091 0.000 1.693 176 H HN 0.705 nan 8.280 nan 0.000 0.548 177 I N -0.012 120.498 120.570 -0.100 0.000 2.286 177 I HA -0.134 4.041 4.170 0.008 0.000 0.245 177 I C 0.920 176.971 176.117 -0.110 0.000 1.104 177 I CA 1.037 62.244 61.300 -0.155 0.000 1.397 177 I CB 0.291 38.109 38.000 -0.302 0.000 1.072 177 I HN 0.272 nan 8.210 nan 0.000 0.417 178 D N 0.804 121.162 120.400 -0.069 0.000 2.373 178 D HA 0.045 4.689 4.640 0.008 0.000 0.227 178 D C 0.657 176.964 176.300 0.012 0.000 1.091 178 D CA -0.046 53.929 54.000 -0.042 0.000 0.840 178 D CB 1.600 42.370 40.800 -0.050 0.000 1.060 178 D HN -0.045 nan 8.370 nan 0.000 0.502 179 E N 3.027 123.220 120.200 -0.012 0.000 2.418 179 E HA -0.054 4.301 4.350 0.008 0.000 0.197 179 E C 1.033 177.618 176.600 -0.024 0.000 1.026 179 E CA 0.926 57.310 56.400 -0.026 0.000 0.862 179 E CB 0.101 29.777 29.700 -0.041 0.000 0.799 179 E HN 0.433 nan 8.360 nan 0.000 0.518 180 M N 0.562 120.154 119.600 -0.014 0.000 2.494 180 M HA 0.194 4.679 4.480 0.008 0.000 0.232 180 M C -0.110 176.189 176.300 -0.001 0.000 1.137 180 M CA 0.117 55.410 55.300 -0.012 0.000 1.012 180 M CB -0.289 32.301 32.600 -0.016 0.000 1.567 180 M HN -0.120 nan 8.290 nan 0.000 0.486 181 D N -0.049 120.362 120.400 0.019 0.000 2.391 181 D HA 0.257 4.902 4.640 0.008 0.000 0.245 181 D C 0.751 177.097 176.300 0.077 0.000 1.069 181 D CA 0.107 54.127 54.000 0.034 0.000 0.831 181 D CB 1.719 42.535 40.800 0.026 0.000 1.204 181 D HN 0.161 nan 8.370 nan 0.000 0.503 182 S N 1.688 117.423 115.700 0.059 0.000 2.428 182 S HA -0.024 4.450 4.470 0.008 0.000 0.230 182 S C 0.965 175.653 174.600 0.148 0.000 1.014 182 S CA 0.170 58.420 58.200 0.084 0.000 0.957 182 S CB 0.054 63.279 63.200 0.042 0.000 0.784 182 S HN 0.255 nan 8.310 nan 0.000 0.499 183 V N 5.284 125.246 119.914 0.079 0.000 2.364 183 V HA 0.399 4.524 4.120 0.008 0.000 0.272 183 V C -1.845 174.207 176.094 -0.071 0.000 1.036 183 V CA -2.038 60.271 62.300 0.015 0.000 0.880 183 V CB 0.967 32.789 31.823 -0.000 0.000 0.991 183 V HN 0.337 nan 8.190 nan 0.000 0.460 184 P HA 0.231 nan 4.420 nan 0.000 0.279 184 P C -0.195 176.972 177.300 -0.221 0.000 1.282 184 P CA -0.315 62.492 63.100 -0.488 0.000 0.788 184 P CB 0.601 31.691 31.700 -1.016 0.000 1.139 185 T N 0.130 114.565 114.554 -0.197 0.000 2.869 185 T HA 0.402 4.757 4.350 0.008 0.000 0.295 185 T C 0.121 174.890 174.700 0.116 0.000 0.987 185 T CA -0.252 61.843 62.100 -0.007 0.000 1.109 185 T CB 0.199 69.100 68.868 0.055 0.000 0.932 185 T HN 0.352 nan 8.240 nan 0.000 0.518 186 V N 1.571 121.613 119.914 0.214 0.000 2.709 186 V HA 0.745 4.870 4.120 0.008 0.000 0.308 186 V C -0.654 175.558 176.094 0.197 0.000 1.062 186 V CA -1.246 61.200 62.300 0.243 0.000 0.901 186 V CB 1.957 33.835 31.823 0.092 0.000 1.003 186 V HN 0.779 nan 8.190 nan 0.000 0.425 187 R N 3.008 123.615 120.500 0.179 0.000 2.621 187 R HA 0.703 5.048 4.340 0.008 0.000 0.292 187 R C -0.975 175.344 176.300 0.031 0.000 0.969 187 R CA -0.597 55.482 56.100 -0.035 0.000 0.887 187 R CB 2.636 32.729 30.300 -0.345 0.000 1.180 187 R HN 1.039 nan 8.270 nan 0.000 0.450 188 Q N 1.121 120.925 119.800 0.007 0.000 2.544 188 Q HA 0.859 5.204 4.340 0.008 0.000 0.291 188 Q C -1.731 174.276 176.000 0.012 0.000 1.068 188 Q CA -1.149 54.669 55.803 0.025 0.000 0.785 188 Q CB 2.382 31.138 28.738 0.030 0.000 1.481 188 Q HN 0.568 nan 8.270 nan 0.000 0.430 189 A N 0.727 123.561 122.820 0.022 0.000 2.454 189 A HA 0.809 5.133 4.320 0.008 0.000 0.302 189 A C -1.399 176.200 177.584 0.024 0.000 1.079 189 A CA -0.703 51.346 52.037 0.020 0.000 0.731 189 A CB 2.310 21.326 19.000 0.027 0.000 1.299 189 A HN 0.464 nan 8.150 nan 0.000 0.413 190 V N 1.133 121.061 119.914 0.022 0.000 2.686 190 V HA 0.602 4.727 4.120 0.008 0.000 0.306 190 V C -0.499 175.611 176.094 0.027 0.000 1.065 190 V CA -0.548 61.765 62.300 0.023 0.000 0.894 190 V CB 2.061 33.894 31.823 0.017 0.000 1.004 190 V HN 0.947 nan 8.190 nan 0.000 0.424 191 K N 3.264 123.683 120.400 0.032 0.000 2.471 191 K HA 0.489 4.814 4.320 0.008 0.000 0.252 191 K C -0.640 175.981 176.600 0.036 0.000 0.938 191 K CA -0.567 55.742 56.287 0.036 0.000 0.796 191 K CB 2.024 34.551 32.500 0.046 0.000 1.161 191 K HN 0.811 nan 8.250 nan 0.000 0.425 192 E N 4.879 125.099 120.200 0.033 0.000 2.289 192 E HA 0.124 4.479 4.350 0.008 0.000 0.278 192 E C -0.877 175.748 176.600 0.042 0.000 1.032 192 E CA -0.483 55.937 56.400 0.033 0.000 0.854 192 E CB 0.695 30.410 29.700 0.026 0.000 1.046 192 E HN 0.518 nan 8.360 nan 0.000 0.409 193 L N 5.019 126.273 121.223 0.051 0.000 2.325 193 L HA 0.175 4.520 4.340 0.008 0.000 0.284 193 L C 0.117 177.017 176.870 0.049 0.000 1.089 193 L CA 0.143 55.023 54.840 0.067 0.000 0.836 193 L CB 0.598 42.718 42.059 0.102 0.000 1.184 193 L HN 0.555 nan 8.230 nan 0.000 0.444 194 Q N 1.992 121.815 119.800 0.039 0.000 2.342 194 Q HA 0.461 4.805 4.340 0.008 0.000 0.267 194 Q C -0.870 175.144 176.000 0.024 0.000 1.038 194 Q CA -0.773 55.047 55.803 0.028 0.000 0.832 194 Q CB 3.280 32.032 28.738 0.022 0.000 1.323 194 Q HN 0.334 nan 8.270 nan 0.000 0.448 195 V N 2.388 122.314 119.914 0.020 0.000 2.686 195 V HA 0.167 4.292 4.120 0.008 0.000 0.295 195 V C -0.345 175.754 176.094 0.008 0.000 1.055 195 V CA 0.462 62.770 62.300 0.014 0.000 1.050 195 V CB 1.418 33.249 31.823 0.013 0.000 0.984 195 V HN 0.801 nan 8.190 nan 0.000 0.482 196 D N 0.000 120.402 120.400 0.003 0.000 6.856 196 D HA 0.000 4.645 4.640 0.008 0.000 0.175 196 D CA 0.000 54.000 54.000 0.000 0.000 0.868 196 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683