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 1t8p_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVED 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 K N -0.587 119.716 120.400 -0.162 0.000 2.155 3 K HA 0.171 4.487 4.320 -0.006 0.000 0.203 3 K C -0.443 175.983 176.600 -0.289 0.000 1.052 3 K CA 0.793 56.885 56.287 -0.325 0.000 0.948 3 K CB -0.081 32.060 32.500 -0.598 0.000 0.728 3 K HN 0.560 nan 8.250 nan 0.000 0.448 4 Y N 0.390 120.718 120.300 0.046 0.000 2.562 4 Y HA 0.305 4.852 4.550 -0.006 0.000 0.343 4 Y C -0.659 175.289 175.900 0.079 0.000 1.025 4 Y CA -1.497 56.640 58.100 0.063 0.000 1.082 4 Y CB 1.882 40.391 38.460 0.081 0.000 1.264 4 Y HN -0.188 nan 8.280 nan 0.000 0.478 5 K N 1.359 121.928 120.400 0.281 0.000 2.477 5 K HA 0.849 5.165 4.320 -0.006 0.000 0.255 5 K C -2.171 174.569 176.600 0.234 0.000 0.952 5 K CA -1.100 55.317 56.287 0.217 0.000 0.826 5 K CB 3.014 35.616 32.500 0.171 0.000 1.331 5 K HN 0.520 nan 8.250 nan 0.000 0.437 6 L N 1.739 123.107 121.223 0.242 0.000 2.565 6 L HA 0.473 4.809 4.340 -0.006 0.000 0.261 6 L C -1.939 175.082 176.870 0.252 0.000 0.932 6 L CA -0.678 54.319 54.840 0.262 0.000 0.878 6 L CB 1.981 44.189 42.059 0.248 0.000 1.333 6 L HN 0.728 nan 8.230 nan 0.000 0.409 7 I N 5.247 126.001 120.570 0.307 0.000 2.354 7 I HA 0.475 4.641 4.170 -0.006 0.000 0.292 7 I C -0.146 176.044 176.117 0.120 0.000 0.989 7 I CA -0.246 61.189 61.300 0.225 0.000 1.188 7 I CB 1.592 39.781 38.000 0.315 0.000 1.342 7 I HN 0.785 nan 8.210 nan 0.000 0.457 8 M N 7.455 127.094 119.600 0.064 0.000 2.716 8 M HA 0.713 5.189 4.480 -0.006 0.000 0.307 8 M C -1.649 174.652 176.300 0.001 0.000 1.223 8 M CA -0.646 54.666 55.300 0.020 0.000 0.871 8 M CB 2.811 35.416 32.600 0.008 0.000 1.739 8 M HN 0.436 nan 8.290 nan 0.000 0.475 9 L N 0.360 121.570 121.223 -0.023 0.000 3.020 9 L HA 0.610 4.946 4.340 -0.006 0.000 0.273 9 L C -2.137 174.708 176.870 -0.041 0.000 1.018 9 L CA -0.901 53.925 54.840 -0.023 0.000 0.950 9 L CB 1.510 43.546 42.059 -0.038 0.000 1.510 9 L HN 0.929 nan 8.230 nan 0.000 0.404 10 R N -0.283 120.192 120.500 -0.043 0.000 2.807 10 R HA 0.698 5.034 4.340 -0.006 0.000 0.276 10 R C -0.648 175.617 176.300 -0.058 0.000 0.979 10 R CA -0.741 55.322 56.100 -0.063 0.000 0.928 10 R CB 1.565 31.810 30.300 -0.091 0.000 1.191 10 R HN 0.867 nan 8.270 nan 0.000 0.471 11 H N -0.254 118.796 119.070 -0.034 0.000 2.679 11 H HA 0.387 4.939 4.556 -0.006 0.000 0.369 11 H C 0.437 175.768 175.328 0.006 0.000 1.178 11 H CA -0.214 55.823 56.048 -0.018 0.000 1.419 11 H CB 0.509 30.266 29.762 -0.008 0.000 1.458 11 H HN 0.865 nan 8.280 nan 0.000 0.605 12 G N 1.683 110.522 108.800 0.065 0.000 2.398 12 G HA2 0.082 4.038 3.960 -0.006 0.000 0.246 12 G HA3 0.082 4.038 3.960 -0.006 0.000 0.246 12 G C -0.266 174.666 174.900 0.055 0.000 1.289 12 G CA -0.706 44.402 45.100 0.013 0.000 0.869 12 G HN 0.672 nan 8.290 nan 0.000 0.543 13 E N 0.512 120.704 120.200 -0.014 0.000 2.392 13 E HA 0.303 4.650 4.350 -0.006 0.000 0.256 13 E C 0.982 177.626 176.600 0.073 0.000 1.145 13 E CA 0.077 56.498 56.400 0.035 0.000 0.929 13 E CB 1.300 31.007 29.700 0.011 0.000 0.998 13 E HN 0.487 nan 8.360 nan 0.000 0.442 14 G N -0.257 108.597 108.800 0.091 0.000 2.641 14 G HA2 0.386 4.342 3.960 -0.006 0.000 0.239 14 G HA3 0.386 4.342 3.960 -0.006 0.000 0.239 14 G C 0.698 175.647 174.900 0.082 0.000 1.402 14 G CA 0.232 45.372 45.100 0.066 0.000 1.046 14 G HN 0.464 nan 8.290 nan 0.000 0.565 15 A N -1.366 121.511 122.820 0.095 0.000 1.873 15 A HA 0.038 4.355 4.320 -0.006 0.000 0.215 15 A C 2.081 179.798 177.584 0.222 0.000 1.186 15 A CA 1.523 53.642 52.037 0.136 0.000 0.616 15 A CB -0.836 18.253 19.000 0.148 0.000 0.823 15 A HN 0.608 nan 8.150 nan 0.000 0.442 16 W N 1.048 122.333 121.300 -0.026 0.000 2.305 16 W HA -0.210 4.446 4.660 -0.006 0.000 0.308 16 W C 2.309 178.768 176.519 -0.100 0.000 1.226 16 W CA 1.324 58.633 57.345 -0.060 0.000 1.253 16 W CB -0.728 28.698 29.460 -0.057 0.000 1.146 16 W HN 0.577 nan 8.180 nan 0.000 0.507 17 N N 0.643 119.443 118.700 0.167 0.000 2.289 17 N HA -0.164 4.573 4.740 -0.006 0.000 0.184 17 N C 1.437 176.942 175.510 -0.009 0.000 1.016 17 N CA 1.319 54.394 53.050 0.042 0.000 0.872 17 N CB -0.156 38.372 38.487 0.069 0.000 0.973 17 N HN 0.254 nan 8.380 nan 0.000 0.433 18 K N 0.350 120.760 120.400 0.017 0.000 2.167 18 K HA 0.016 4.332 4.320 -0.006 0.000 0.203 18 K C 1.228 177.806 176.600 -0.036 0.000 1.052 18 K CA 0.645 56.929 56.287 -0.005 0.000 0.956 18 K CB 0.100 32.608 32.500 0.013 0.000 0.735 18 K HN 0.260 nan 8.250 nan 0.000 0.451 19 E N 1.045 121.218 120.200 -0.045 0.000 2.512 19 E HA -0.010 4.336 4.350 -0.006 0.000 0.195 19 E C -0.517 175.982 176.600 -0.169 0.000 1.083 19 E CA -0.152 56.190 56.400 -0.098 0.000 0.873 19 E CB 0.000 29.627 29.700 -0.123 0.000 0.897 19 E HN 0.211 nan 8.360 nan 0.000 0.514 20 N N 1.404 119.996 118.700 -0.180 0.000 2.740 20 N HA -0.191 4.545 4.740 -0.006 0.000 0.248 20 N C -0.762 174.444 175.510 -0.506 0.000 1.062 20 N CA 0.961 53.838 53.050 -0.288 0.000 0.704 20 N CB -1.016 37.346 38.487 -0.208 0.000 0.968 20 N HN 0.251 nan 8.380 nan 0.000 0.547 21 R N -0.481 119.727 120.500 -0.487 0.000 2.732 21 R HA 0.552 4.889 4.340 -0.006 0.000 0.278 21 R C -0.367 175.616 176.300 -0.528 0.000 0.976 21 R CA -0.576 55.173 56.100 -0.585 0.000 0.963 21 R CB 0.787 30.722 30.300 -0.608 0.000 1.150 21 R HN -0.082 nan 8.270 nan 0.000 0.478 22 F N 0.710 120.594 119.950 -0.111 0.000 2.361 22 F HA 0.229 4.752 4.527 -0.007 0.000 0.364 22 F C 1.332 177.247 175.800 0.192 0.000 1.120 22 F CA -1.156 56.775 58.000 -0.116 0.000 1.102 22 F CB 1.001 39.595 39.000 -0.676 0.000 1.183 22 F HN 0.638 nan 8.300 nan 0.000 0.476 23 C N 1.703 121.261 119.300 0.430 0.000 2.429 23 C HA -0.103 4.353 4.460 -0.006 0.000 0.277 23 C C 2.391 177.497 174.990 0.194 0.000 1.262 23 C CA 1.590 60.757 59.018 0.248 0.000 1.733 23 C CB -0.840 26.921 27.740 0.035 0.000 2.010 23 C HN 1.090 nan 8.230 nan 0.000 0.483 24 S N -1.293 114.569 115.700 0.270 0.000 4.054 24 S HA -0.336 4.130 4.470 -0.006 0.000 0.618 24 S C 0.456 175.193 174.600 0.229 0.000 2.026 24 S CA 1.813 60.206 58.200 0.320 0.000 4.205 24 S CB -1.799 61.607 63.200 0.344 0.000 0.233 24 S HN 0.747 nan 8.310 nan 0.000 0.612 25 W N 2.618 123.805 121.300 -0.189 0.000 3.180 25 W HA 0.382 5.039 4.660 -0.006 0.000 0.254 25 W C 0.667 177.099 176.519 -0.146 0.000 1.318 25 W CA 0.133 57.344 57.345 -0.222 0.000 1.608 25 W CB -0.927 28.291 29.460 -0.402 0.000 1.124 25 W HN 0.352 nan 8.180 nan 0.000 0.694 26 V N 1.719 121.672 119.914 0.065 0.000 2.529 26 V HA -0.121 3.995 4.120 -0.006 0.000 0.292 26 V C 0.379 176.435 176.094 -0.063 0.000 1.028 26 V CA 0.011 62.318 62.300 0.011 0.000 1.074 26 V CB 0.664 32.425 31.823 -0.103 0.000 0.958 26 V HN -0.173 nan 8.190 nan 0.000 0.481 27 D N 4.419 124.795 120.400 -0.040 0.000 2.688 27 D HA 0.113 4.749 4.640 -0.006 0.000 0.228 27 D C 0.476 176.705 176.300 -0.118 0.000 1.116 27 D CA 0.087 54.035 54.000 -0.087 0.000 1.023 27 D CB -0.030 40.728 40.800 -0.069 0.000 1.100 27 D HN 0.611 nan 8.370 nan 0.000 0.487 28 Q N 1.451 121.147 119.800 -0.173 0.000 2.327 28 Q HA 0.204 4.540 4.340 -0.006 0.000 0.254 28 Q C 0.233 176.138 176.000 -0.159 0.000 0.952 28 Q CA -0.186 55.499 55.803 -0.197 0.000 0.884 28 Q CB 1.431 29.986 28.738 -0.305 0.000 1.224 28 Q HN 0.238 nan 8.270 nan 0.000 0.422 29 K N 1.715 122.035 120.400 -0.134 0.000 2.126 29 K HA 0.293 4.609 4.320 -0.006 0.000 0.257 29 K C -0.217 176.312 176.600 -0.117 0.000 1.007 29 K CA -0.477 55.736 56.287 -0.124 0.000 0.928 29 K CB 0.643 33.070 32.500 -0.121 0.000 1.013 29 K HN 0.410 nan 8.250 nan 0.000 0.473 30 L N 2.720 123.873 121.223 -0.116 0.000 2.461 30 L HA -0.027 4.309 4.340 -0.006 0.000 0.272 30 L C 0.777 177.608 176.870 -0.064 0.000 1.197 30 L CA -0.357 54.443 54.840 -0.067 0.000 0.836 30 L CB -0.097 41.928 42.059 -0.057 0.000 1.105 30 L HN 0.764 nan 8.230 nan 0.000 0.477 31 N N 0.065 118.747 118.700 -0.030 0.000 2.476 31 N HA 0.090 4.826 4.740 -0.006 0.000 0.287 31 N C 0.685 176.182 175.510 -0.021 0.000 1.262 31 N CA -0.450 52.584 53.050 -0.027 0.000 0.980 31 N CB 0.428 38.910 38.487 -0.009 0.000 1.163 31 N HN 0.488 nan 8.380 nan 0.000 0.592 32 S N -1.103 114.588 115.700 -0.015 0.000 2.374 32 S HA -0.229 4.237 4.470 -0.006 0.000 0.227 32 S C 1.399 175.996 174.600 -0.004 0.000 1.037 32 S CA 1.411 59.604 58.200 -0.011 0.000 1.024 32 S CB -0.463 62.733 63.200 -0.006 0.000 0.861 32 S HN 0.602 nan 8.310 nan 0.000 0.456 33 E N -0.230 119.971 120.200 0.002 0.000 2.051 33 E HA -0.110 4.236 4.350 -0.006 0.000 0.192 33 E C 2.139 178.745 176.600 0.010 0.000 0.991 33 E CA 1.073 57.477 56.400 0.006 0.000 0.799 33 E CB -0.631 29.074 29.700 0.009 0.000 0.748 33 E HN 0.643 nan 8.360 nan 0.000 0.449 34 G N 0.363 109.173 108.800 0.016 0.000 2.470 34 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.220 34 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.220 34 G C 1.474 176.387 174.900 0.022 0.000 1.121 34 G CA 0.562 45.682 45.100 0.033 0.000 0.766 34 G HN 0.176 nan 8.290 nan 0.000 0.553 35 M N -0.109 119.493 119.600 0.003 0.000 2.394 35 M HA 0.125 4.601 4.480 -0.006 0.000 0.266 35 M C 2.259 178.565 176.300 0.010 0.000 1.098 35 M CA 0.592 55.892 55.300 0.001 0.000 1.149 35 M CB 0.052 32.641 32.600 -0.018 0.000 1.369 35 M HN -0.004 nan 8.290 nan 0.000 0.450 36 E N 0.997 121.201 120.200 0.007 0.000 2.150 36 E HA -0.159 4.187 4.350 -0.006 0.000 0.193 36 E C 1.707 178.313 176.600 0.010 0.000 0.985 36 E CA 1.146 57.552 56.400 0.009 0.000 0.814 36 E CB -0.292 29.412 29.700 0.006 0.000 0.752 36 E HN 0.583 nan 8.360 nan 0.000 0.466 37 E N 0.710 120.915 120.200 0.009 0.000 2.077 37 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 37 E C 2.055 178.659 176.600 0.007 0.000 0.989 37 E CA 0.959 57.361 56.400 0.004 0.000 0.800 37 E CB -0.086 29.615 29.700 0.002 0.000 0.746 37 E HN 0.195 nan 8.360 nan 0.000 0.452 38 A N 1.590 124.418 122.820 0.014 0.000 1.908 38 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 38 A C 2.075 179.670 177.584 0.017 0.000 1.181 38 A CA 1.499 53.544 52.037 0.014 0.000 0.627 38 A CB -0.411 18.604 19.000 0.025 0.000 0.818 38 A HN 0.091 nan 8.150 nan 0.000 0.445 39 R N -0.378 120.135 120.500 0.023 0.000 2.070 39 R HA -0.092 4.244 4.340 -0.006 0.000 0.232 39 R C 1.979 178.293 176.300 0.023 0.000 1.138 39 R CA 1.419 57.535 56.100 0.027 0.000 0.936 39 R CB -0.486 29.830 30.300 0.027 0.000 0.839 39 R HN 0.490 nan 8.270 nan 0.000 0.429 40 N N 0.663 119.374 118.700 0.018 0.000 2.192 40 N HA -0.207 4.530 4.740 -0.006 0.000 0.188 40 N C 1.872 177.392 175.510 0.016 0.000 1.013 40 N CA 1.207 54.267 53.050 0.017 0.000 0.863 40 N CB -0.580 37.913 38.487 0.011 0.000 0.990 40 N HN 0.277 nan 8.380 nan 0.000 0.430 41 C N 0.595 119.900 119.300 0.008 0.000 2.440 41 C HA 0.054 4.510 4.460 -0.006 0.000 0.278 41 C C 2.756 177.752 174.990 0.010 0.000 1.295 41 C CA 1.074 60.092 59.018 0.001 0.000 1.738 41 C CB -1.288 26.444 27.740 -0.013 0.000 1.987 41 C HN 0.505 nan 8.230 nan 0.000 0.492 42 G N 0.144 108.956 108.800 0.020 0.000 2.402 42 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.216 42 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.216 42 G C 1.788 176.723 174.900 0.058 0.000 1.162 42 G CA 0.644 45.768 45.100 0.040 0.000 0.777 42 G HN 0.668 nan 8.290 nan 0.000 0.539 43 K N -0.241 120.188 120.400 0.048 0.000 2.097 43 K HA -0.108 4.208 4.320 -0.006 0.000 0.206 43 K C 2.515 179.151 176.600 0.060 0.000 1.049 43 K CA 1.293 57.611 56.287 0.053 0.000 0.933 43 K CB -0.076 32.449 32.500 0.041 0.000 0.717 43 K HN 0.232 nan 8.250 nan 0.000 0.442 44 Q N 1.299 121.128 119.800 0.049 0.000 2.119 44 Q HA -0.034 4.302 4.340 -0.006 0.000 0.201 44 Q C 1.817 177.862 176.000 0.074 0.000 0.972 44 Q CA 1.311 57.145 55.803 0.052 0.000 0.847 44 Q CB -0.077 28.679 28.738 0.030 0.000 0.903 44 Q HN 0.284 nan 8.270 nan 0.000 0.433 45 L N -0.014 121.251 121.223 0.070 0.000 2.072 45 L HA -0.098 4.238 4.340 -0.006 0.000 0.205 45 L C 2.486 179.493 176.870 0.228 0.000 1.079 45 L CA 1.385 56.294 54.840 0.115 0.000 0.752 45 L CB -0.489 41.644 42.059 0.124 0.000 0.906 45 L HN 0.210 nan 8.230 nan 0.000 0.436 46 K N 0.790 121.288 120.400 0.163 0.000 2.057 46 K HA -0.192 4.125 4.320 -0.006 0.000 0.207 46 K C 2.108 178.787 176.600 0.132 0.000 1.049 46 K CA 1.413 57.787 56.287 0.145 0.000 0.931 46 K CB -0.111 32.452 32.500 0.105 0.000 0.714 46 K HN 0.249 nan 8.250 nan 0.000 0.440 47 A N 0.906 123.796 122.820 0.117 0.000 2.019 47 A HA -0.077 4.239 4.320 -0.006 0.000 0.219 47 A C 1.760 179.418 177.584 0.124 0.000 1.164 47 A CA 1.130 53.227 52.037 0.100 0.000 0.644 47 A CB -0.325 18.725 19.000 0.083 0.000 0.805 47 A HN 0.360 nan 8.150 nan 0.000 0.449 48 L N -0.975 120.366 121.223 0.197 0.000 2.700 48 L HA 0.130 4.467 4.340 -0.006 0.000 0.234 48 L C 0.001 176.990 176.870 0.198 0.000 1.156 48 L CA -0.268 54.729 54.840 0.262 0.000 0.946 48 L CB -0.316 42.029 42.059 0.477 0.000 1.216 48 L HN 0.337 nan 8.230 nan 0.000 0.493 49 N N 0.307 119.095 118.700 0.146 0.000 2.721 49 N HA -0.218 4.518 4.740 -0.006 0.000 0.249 49 N C -0.367 175.120 175.510 -0.039 0.000 1.072 49 N CA 0.799 53.876 53.050 0.046 0.000 0.710 49 N CB -1.196 37.277 38.487 -0.023 0.000 0.993 49 N HN 0.153 nan 8.380 nan 0.000 0.547 50 F N 1.381 121.295 119.950 -0.060 0.000 2.495 50 F HA 0.129 4.652 4.527 -0.007 0.000 0.365 50 F C 1.268 176.912 175.800 -0.260 0.000 1.090 50 F CA 0.167 58.034 58.000 -0.222 0.000 1.235 50 F CB 0.637 39.477 39.000 -0.266 0.000 1.119 50 F HN -0.077 nan 8.300 nan 0.000 0.562 51 E N 4.583 124.607 120.200 -0.293 0.000 2.186 51 E HA 0.258 4.604 4.350 -0.006 0.000 0.255 51 E C -1.171 175.255 176.600 -0.291 0.000 0.881 51 E CA -0.499 55.802 56.400 -0.166 0.000 0.752 51 E CB 1.105 30.767 29.700 -0.064 0.000 1.176 51 E HN 0.317 nan 8.360 nan 0.000 0.421 52 F N 1.405 121.375 119.950 0.033 0.000 2.377 52 F HA 0.190 4.713 4.527 -0.007 0.000 0.328 52 F C 1.411 177.165 175.800 -0.076 0.000 1.094 52 F CA -0.252 57.749 58.000 0.002 0.000 1.093 52 F CB 1.013 39.999 39.000 -0.025 0.000 1.214 52 F HN 0.394 nan 8.300 nan 0.000 0.518 53 D N 0.911 121.398 120.400 0.145 0.000 2.423 53 D HA 0.170 4.806 4.640 -0.006 0.000 0.212 53 D C -0.343 175.970 176.300 0.022 0.000 1.060 53 D CA 0.607 54.653 54.000 0.076 0.000 0.872 53 D CB 1.049 41.906 40.800 0.095 0.000 1.012 53 D HN 0.147 nan 8.370 nan 0.000 0.503 54 L N 0.340 121.582 121.223 0.032 0.000 2.582 54 L HA 0.428 4.764 4.340 -0.006 0.000 0.257 54 L C -1.884 174.903 176.870 -0.138 0.000 0.974 54 L CA -0.897 53.881 54.840 -0.103 0.000 0.851 54 L CB 2.343 44.333 42.059 -0.114 0.000 1.424 54 L HN -0.320 nan 8.230 nan 0.000 0.412 55 V N 3.289 123.011 119.914 -0.320 0.000 2.638 55 V HA 0.577 4.693 4.120 -0.006 0.000 0.306 55 V C -1.106 174.747 176.094 -0.403 0.000 1.052 55 V CA -0.436 61.703 62.300 -0.269 0.000 0.885 55 V CB 1.880 33.574 31.823 -0.215 0.000 0.999 55 V HN 0.555 nan 8.190 nan 0.000 0.424 56 F N 2.591 122.525 119.950 -0.026 0.000 2.507 56 F HA 0.772 5.296 4.527 -0.005 0.000 0.325 56 F C 0.580 176.356 175.800 -0.041 0.000 1.116 56 F CA -0.332 57.678 58.000 0.018 0.000 0.930 56 F CB 2.451 41.511 39.000 0.100 0.000 1.146 56 F HN 0.619 nan 8.300 nan 0.000 0.447 57 T N -1.668 112.950 114.554 0.108 0.000 2.716 57 T HA 0.713 5.059 4.350 -0.006 0.000 0.286 57 T C -0.137 174.518 174.700 -0.075 0.000 1.052 57 T CA -0.637 61.436 62.100 -0.046 0.000 1.024 57 T CB 1.367 70.151 68.868 -0.141 0.000 1.349 57 T HN 0.583 nan 8.240 nan 0.000 0.525 58 S N -0.672 114.944 115.700 -0.139 0.000 2.647 58 S HA 0.530 4.997 4.470 -0.006 0.000 0.284 58 S C 0.850 175.370 174.600 -0.134 0.000 1.134 58 S CA -0.419 57.709 58.200 -0.120 0.000 1.027 58 S CB 0.676 63.881 63.200 0.008 0.000 1.180 58 S HN 0.592 nan 8.310 nan 0.000 0.521 59 V N 0.234 120.065 119.914 -0.139 0.000 3.650 59 V HA 0.290 4.406 4.120 -0.006 0.000 0.271 59 V C 0.264 176.232 176.094 -0.210 0.000 1.281 59 V CA 0.202 62.390 62.300 -0.187 0.000 1.120 59 V CB -0.730 30.965 31.823 -0.213 0.000 0.856 59 V HN 0.542 nan 8.190 nan 0.000 0.443 60 L N 2.424 123.554 121.223 -0.155 0.000 2.360 60 L HA 0.206 4.542 4.340 -0.006 0.000 0.276 60 L C 1.822 178.586 176.870 -0.176 0.000 1.121 60 L CA 0.005 54.752 54.840 -0.155 0.000 0.845 60 L CB 0.525 42.497 42.059 -0.145 0.000 1.143 60 L HN 0.370 nan 8.230 nan 0.000 0.452 61 N N 5.029 123.613 118.700 -0.194 0.000 2.348 61 N HA -0.235 4.502 4.740 -0.006 0.000 0.185 61 N C 1.485 176.879 175.510 -0.192 0.000 1.019 61 N CA 1.164 54.078 53.050 -0.227 0.000 0.880 61 N CB -0.036 38.370 38.487 -0.135 0.000 0.965 61 N HN 0.717 nan 8.380 nan 0.000 0.437 62 R N 0.117 120.497 120.500 -0.199 0.000 2.115 62 R HA 0.037 4.373 4.340 -0.006 0.000 0.230 62 R C 2.283 178.403 176.300 -0.300 0.000 1.111 62 R CA 1.335 57.278 56.100 -0.262 0.000 0.976 62 R CB -0.475 29.555 30.300 -0.450 0.000 0.870 62 R HN 0.135 nan 8.270 nan 0.000 0.445 63 S N 1.072 116.607 115.700 -0.275 0.000 2.355 63 S HA -0.030 4.436 4.470 -0.006 0.000 0.222 63 S C 1.984 176.400 174.600 -0.307 0.000 1.031 63 S CA 0.844 58.874 58.200 -0.284 0.000 0.993 63 S CB -0.155 62.863 63.200 -0.304 0.000 0.859 63 S HN 0.365 nan 8.310 nan 0.000 0.453 64 I N 1.037 121.358 120.570 -0.414 0.000 2.142 64 I HA -0.171 3.995 4.170 -0.006 0.000 0.240 64 I C 2.535 178.113 176.117 -0.899 0.000 1.078 64 I CA 1.488 62.376 61.300 -0.687 0.000 1.343 64 I CB -0.662 36.818 38.000 -0.868 0.000 1.046 64 I HN 0.389 nan 8.210 nan 0.000 0.405 65 H N 0.498 119.154 119.070 -0.690 0.000 2.422 65 H HA -0.132 4.421 4.556 -0.006 0.000 0.298 65 H C 2.387 177.593 175.328 -0.203 0.000 1.098 65 H CA 1.879 57.655 56.048 -0.453 0.000 1.315 65 H CB -0.333 29.267 29.762 -0.269 0.000 1.382 65 H HN 0.338 nan 8.280 nan 0.000 0.523 66 T N 0.538 115.038 114.554 -0.089 0.000 2.746 66 T HA -0.096 4.250 4.350 -0.006 0.000 0.267 66 T C 2.313 176.985 174.700 -0.047 0.000 1.039 66 T CA 1.207 63.283 62.100 -0.040 0.000 1.142 66 T CB -0.323 68.519 68.868 -0.044 0.000 0.866 66 T HN 0.450 nan 8.240 nan 0.000 0.444 67 A N 0.812 123.561 122.820 -0.118 0.000 1.902 67 A HA -0.080 4.236 4.320 -0.006 0.000 0.217 67 A C 2.084 179.725 177.584 0.096 0.000 1.181 67 A CA 1.215 53.207 52.037 -0.074 0.000 0.623 67 A CB -0.936 17.989 19.000 -0.125 0.000 0.818 67 A HN 0.562 nan 8.150 nan 0.000 0.443 68 W N 0.077 121.323 121.300 -0.090 0.000 2.358 68 W HA -0.064 4.593 4.660 -0.005 0.000 0.303 68 W C 2.056 178.555 176.519 -0.034 0.000 1.208 68 W CA 0.721 58.025 57.345 -0.069 0.000 1.274 68 W CB -1.312 28.114 29.460 -0.056 0.000 1.138 68 W HN 0.260 nan 8.180 nan 0.000 0.515 69 L N -0.555 120.807 121.223 0.231 0.000 2.141 69 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 69 L C 2.233 179.148 176.870 0.075 0.000 1.094 69 L CA 1.010 55.931 54.840 0.134 0.000 0.763 69 L CB -0.688 41.432 42.059 0.103 0.000 0.908 69 L HN -0.103 nan 8.230 nan 0.000 0.437 70 I N -0.617 119.982 120.570 0.048 0.000 2.286 70 I HA -0.265 3.901 4.170 -0.006 0.000 0.245 70 I C 2.344 178.472 176.117 0.017 0.000 1.104 70 I CA 1.090 62.398 61.300 0.013 0.000 1.397 70 I CB -0.166 37.805 38.000 -0.049 0.000 1.072 70 I HN 0.205 nan 8.210 nan 0.000 0.417 71 L N 0.498 121.726 121.223 0.008 0.000 2.046 71 L HA -0.220 4.116 4.340 -0.006 0.000 0.208 71 L C 2.612 179.481 176.870 -0.002 0.000 1.077 71 L CA 1.450 56.276 54.840 -0.022 0.000 0.747 71 L CB -0.545 41.482 42.059 -0.054 0.000 0.896 71 L HN 0.309 nan 8.230 nan 0.000 0.432 72 E N 0.069 120.282 120.200 0.021 0.000 2.077 72 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 72 E C 2.004 178.627 176.600 0.039 0.000 0.989 72 E CA 1.031 57.446 56.400 0.025 0.000 0.800 72 E CB 0.195 29.916 29.700 0.036 0.000 0.746 72 E HN 0.357 nan 8.360 nan 0.000 0.452 73 E N 0.225 120.453 120.200 0.046 0.000 2.204 73 E HA -0.128 4.218 4.350 -0.006 0.000 0.194 73 E C 2.054 178.692 176.600 0.065 0.000 0.989 73 E CA 0.648 57.079 56.400 0.052 0.000 0.824 73 E CB 0.028 29.759 29.700 0.052 0.000 0.756 73 E HN 0.397 nan 8.360 nan 0.000 0.477 74 L N -0.595 120.669 121.223 0.070 0.000 2.509 74 L HA 0.133 4.469 4.340 -0.006 0.000 0.222 74 L C 1.222 178.144 176.870 0.086 0.000 1.123 74 L CA 0.387 55.283 54.840 0.094 0.000 0.856 74 L CB -0.000 42.133 42.059 0.123 0.000 0.985 74 L HN 0.169 nan 8.230 nan 0.000 0.456 75 G N 0.679 109.519 108.800 0.068 0.000 2.221 75 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.265 75 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.265 75 G C 0.365 175.333 174.900 0.112 0.000 1.041 75 G CA 0.241 45.397 45.100 0.092 0.000 0.807 75 G HN 0.515 nan 8.290 nan 0.000 0.502 76 Q N -1.050 118.733 119.800 -0.029 0.000 2.182 76 Q HA 0.329 4.665 4.340 -0.006 0.000 0.305 76 Q C 1.275 176.992 176.000 -0.472 0.000 0.880 76 Q CA -0.219 55.375 55.803 -0.349 0.000 1.131 76 Q CB 0.434 28.953 28.738 -0.366 0.000 1.237 76 Q HN 0.527 nan 8.270 nan 0.000 0.447 77 E N 0.434 120.527 120.200 -0.178 0.000 2.331 77 E HA -0.179 4.167 4.350 -0.006 0.000 0.199 77 E C 1.169 177.697 176.600 -0.121 0.000 1.008 77 E CA 1.192 57.507 56.400 -0.142 0.000 0.843 77 E CB -0.060 29.595 29.700 -0.075 0.000 0.761 77 E HN 0.614 nan 8.360 nan 0.000 0.507 78 W N -0.110 121.171 121.300 -0.031 0.000 2.770 78 W HA 0.168 4.825 4.660 -0.005 0.000 0.256 78 W C -0.117 176.390 176.519 -0.021 0.000 1.291 78 W CA -0.219 57.107 57.345 -0.032 0.000 1.396 78 W CB -0.626 28.822 29.460 -0.021 0.000 1.114 78 W HN -0.260 nan 8.180 nan 0.000 0.637 79 V N 5.839 125.350 119.914 -0.672 0.000 2.617 79 V HA -0.046 4.070 4.120 -0.006 0.000 0.304 79 V C -1.190 174.789 176.094 -0.192 0.000 1.040 79 V CA -0.899 61.081 62.300 -0.535 0.000 1.149 79 V CB -0.227 31.241 31.823 -0.592 0.000 0.914 79 V HN -0.161 nan 8.190 nan 0.000 0.487 80 P HA 0.143 nan 4.420 nan 0.000 0.268 80 P C -0.745 176.459 177.300 -0.159 0.000 1.204 80 P CA 0.091 63.139 63.100 -0.087 0.000 0.768 80 P CB 0.940 32.603 31.700 -0.062 0.000 0.842 81 V N 3.416 123.258 119.914 -0.119 0.000 2.513 81 V HA 0.387 4.503 4.120 -0.006 0.000 0.299 81 V C 0.238 176.252 176.094 -0.132 0.000 1.035 81 V CA -0.378 61.846 62.300 -0.127 0.000 0.889 81 V CB 1.529 33.358 31.823 0.009 0.000 0.988 81 V HN 0.602 nan 8.190 nan 0.000 0.440 82 E N 2.366 122.446 120.200 -0.200 0.000 2.246 82 E HA 0.611 4.957 4.350 -0.006 0.000 0.266 82 E C -1.202 175.436 176.600 0.062 0.000 0.880 82 E CA -0.290 56.063 56.400 -0.079 0.000 0.762 82 E CB 1.901 31.508 29.700 -0.156 0.000 1.180 82 E HN 0.673 nan 8.360 nan 0.000 0.416 83 S N 1.975 117.707 115.700 0.054 0.000 2.501 83 S HA 0.666 5.133 4.470 -0.006 0.000 0.301 83 S C -1.182 173.393 174.600 -0.041 0.000 1.096 83 S CA -0.728 57.473 58.200 0.001 0.000 1.063 83 S CB 1.740 64.900 63.200 -0.067 0.000 1.042 83 S HN 0.431 nan 8.310 nan 0.000 0.494 84 S N 2.112 117.703 115.700 -0.182 0.000 2.536 84 S HA 0.426 4.892 4.470 -0.006 0.000 0.271 84 S C 0.318 174.717 174.600 -0.335 0.000 1.134 84 S CA -0.874 57.097 58.200 -0.381 0.000 0.897 84 S CB 0.656 63.188 63.200 -1.112 0.000 1.094 84 S HN 0.935 nan 8.310 nan 0.000 0.473 85 W N 4.735 125.872 121.300 -0.272 0.000 2.519 85 W HA 0.043 4.699 4.660 -0.007 0.000 0.266 85 W C 0.787 177.155 176.519 -0.252 0.000 1.253 85 W CA 0.311 57.494 57.345 -0.269 0.000 1.274 85 W CB -0.605 28.757 29.460 -0.164 0.000 1.114 85 W HN 0.708 nan 8.180 nan 0.000 0.596 86 R N 0.540 120.236 120.500 -1.339 0.000 2.357 86 R HA -0.045 4.291 4.340 -0.006 0.000 0.202 86 R C 1.259 177.212 176.300 -0.579 0.000 1.047 86 R CA 0.411 55.749 56.100 -1.269 0.000 1.034 86 R CB -0.180 29.411 30.300 -1.181 0.000 0.875 86 R HN 0.129 nan 8.270 nan 0.000 0.473 87 L N 0.192 121.159 121.223 -0.426 0.000 2.766 87 L HA 0.209 4.545 4.340 -0.006 0.000 0.242 87 L C -0.247 176.608 176.870 -0.024 0.000 1.136 87 L CA 0.032 54.757 54.840 -0.193 0.000 0.933 87 L CB -0.180 41.770 42.059 -0.181 0.000 1.241 87 L HN -0.058 nan 8.230 nan 0.000 0.522 88 N N 0.641 119.292 118.700 -0.081 0.000 2.381 88 N HA -0.001 4.735 4.740 -0.006 0.000 0.241 88 N C 0.372 175.930 175.510 0.081 0.000 1.279 88 N CA 0.046 53.040 53.050 -0.093 0.000 0.896 88 N CB 0.363 38.474 38.487 -0.628 0.000 1.118 88 N HN 0.080 nan 8.380 nan 0.000 0.438 89 E N 0.604 120.705 120.200 -0.165 0.000 2.428 89 E HA -0.020 4.326 4.350 -0.006 0.000 0.257 89 E C -0.208 176.564 176.600 0.287 0.000 1.197 89 E CA -0.204 56.200 56.400 0.007 0.000 0.974 89 E CB 0.501 30.096 29.700 -0.174 0.000 0.976 89 E HN 0.355 nan 8.360 nan 0.000 0.463 90 R N 1.865 122.478 120.500 0.188 0.000 2.570 90 R HA -0.033 4.303 4.340 -0.006 0.000 0.277 90 R C -0.409 175.889 176.300 -0.003 0.000 1.039 90 R CA -0.263 55.848 56.100 0.018 0.000 1.065 90 R CB 0.205 30.293 30.300 -0.353 0.000 0.964 90 R HN 0.572 nan 8.270 nan 0.000 0.428 91 H N 4.518 123.436 119.070 -0.253 0.000 2.864 91 H HA 0.020 4.573 4.556 -0.006 0.000 0.281 91 H C -0.500 174.527 175.328 -0.502 0.000 1.093 91 H CA 0.122 55.820 56.048 -0.583 0.000 1.453 91 H CB 0.354 29.478 29.762 -1.064 0.000 1.462 91 H HN 0.619 nan 8.280 nan 0.000 0.480 92 Y N 3.829 124.123 120.300 -0.009 0.000 2.470 92 Y HA 0.091 4.637 4.550 -0.007 0.000 0.302 92 Y C 1.932 177.767 175.900 -0.108 0.000 1.194 92 Y CA 0.589 58.631 58.100 -0.097 0.000 1.271 92 Y CB 0.105 38.509 38.460 -0.093 0.000 1.092 92 Y HN 1.030 nan 8.280 nan 0.000 0.513 93 G N 1.298 110.161 108.800 0.104 0.000 2.622 93 G HA2 -0.433 3.524 3.960 -0.006 0.000 0.307 93 G HA3 -0.433 3.524 3.960 -0.006 0.000 0.307 93 G C 1.365 176.180 174.900 -0.142 0.000 1.226 93 G CA 0.469 45.482 45.100 -0.145 0.000 0.997 93 G HN 0.546 nan 8.290 nan 0.000 0.551 94 A N -0.410 122.307 122.820 -0.171 0.000 2.206 94 A HA 0.485 4.801 4.320 -0.006 0.000 0.211 94 A C 2.328 179.980 177.584 0.113 0.000 1.158 94 A CA 1.616 53.612 52.037 -0.068 0.000 0.761 94 A CB -0.288 18.752 19.000 0.068 0.000 0.801 94 A HN 0.799 nan 8.150 nan 0.000 0.473 95 L N -0.183 121.077 121.223 0.062 0.000 2.599 95 L HA 0.181 4.517 4.340 -0.006 0.000 0.230 95 L C 0.165 177.153 176.870 0.197 0.000 1.141 95 L CA -0.132 54.818 54.840 0.184 0.000 0.877 95 L CB -0.333 41.843 42.059 0.194 0.000 1.009 95 L HN 0.285 nan 8.230 nan 0.000 0.447 96 I N 0.837 121.484 120.570 0.127 0.000 2.587 96 I HA 0.039 4.205 4.170 -0.006 0.000 0.284 96 I C 1.362 177.565 176.117 0.144 0.000 1.134 96 I CA 0.852 62.227 61.300 0.125 0.000 1.410 96 I CB 0.410 38.411 38.000 0.002 0.000 1.392 96 I HN 0.347 nan 8.210 nan 0.000 0.545 97 G N 5.631 114.370 108.800 -0.101 0.000 3.211 97 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.206 97 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.206 97 G C 0.298 174.896 174.900 -0.504 0.000 1.418 97 G CA -0.490 44.296 45.100 -0.524 0.000 0.958 97 G HN 0.457 nan 8.290 nan 0.000 0.567 98 L N 2.248 123.368 121.223 -0.172 0.000 2.517 98 L HA 0.301 4.637 4.340 -0.006 0.000 0.294 98 L C 0.989 177.721 176.870 -0.231 0.000 1.264 98 L CA 0.638 55.394 54.840 -0.140 0.000 0.839 98 L CB -0.126 41.945 42.059 0.019 0.000 1.098 98 L HN 0.845 nan 8.230 nan 0.000 0.525 99 N N -0.107 118.475 118.700 -0.197 0.000 2.563 99 N HA 0.308 5.044 4.740 -0.006 0.000 0.288 99 N C 0.508 175.945 175.510 -0.120 0.000 1.246 99 N CA -0.924 51.998 53.050 -0.214 0.000 0.946 99 N CB 0.680 39.049 38.487 -0.197 0.000 1.213 99 N HN 0.393 nan 8.380 nan 0.000 0.578 100 R N -0.773 119.656 120.500 -0.117 0.000 2.115 100 R HA -0.201 4.135 4.340 -0.006 0.000 0.239 100 R C 2.299 178.589 176.300 -0.016 0.000 1.133 100 R CA 2.787 58.858 56.100 -0.048 0.000 0.935 100 R CB -1.354 28.916 30.300 -0.051 0.000 0.853 100 R HN 0.827 nan 8.270 nan 0.000 0.433 101 E N 0.531 120.711 120.200 -0.034 0.000 2.130 101 E HA -0.269 4.077 4.350 -0.006 0.000 0.196 101 E C 1.953 178.543 176.600 -0.015 0.000 0.998 101 E CA 1.850 58.236 56.400 -0.024 0.000 0.806 101 E CB -0.666 29.013 29.700 -0.035 0.000 0.738 101 E HN 0.777 nan 8.360 nan 0.000 0.459 102 Q N -1.095 118.692 119.800 -0.020 0.000 2.123 102 Q HA 0.060 4.396 4.340 -0.006 0.000 0.199 102 Q C 2.569 178.589 176.000 0.033 0.000 0.966 102 Q CA 1.437 57.234 55.803 -0.010 0.000 0.845 102 Q CB -0.103 28.619 28.738 -0.026 0.000 0.907 102 Q HN 0.590 nan 8.270 nan 0.000 0.439 103 M N 0.343 119.995 119.600 0.087 0.000 2.086 103 M HA -0.177 4.299 4.480 -0.006 0.000 0.261 103 M C 2.430 178.849 176.300 0.199 0.000 1.067 103 M CA 1.595 57.032 55.300 0.228 0.000 1.116 103 M CB -0.443 32.308 32.600 0.252 0.000 1.348 103 M HN 0.239 nan 8.290 nan 0.000 0.407 104 A N 0.676 123.556 122.820 0.100 0.000 1.858 104 A HA -0.141 4.175 4.320 -0.006 0.000 0.216 104 A C 2.105 179.695 177.584 0.011 0.000 1.190 104 A CA 1.450 53.520 52.037 0.055 0.000 0.617 104 A CB -1.130 17.884 19.000 0.023 0.000 0.827 104 A HN 0.467 nan 8.150 nan 0.000 0.443 105 L N -0.188 121.029 121.223 -0.010 0.000 2.351 105 L HA -0.212 4.124 4.340 -0.006 0.000 0.220 105 L C 1.406 178.225 176.870 -0.085 0.000 1.127 105 L CA 1.133 55.950 54.840 -0.038 0.000 0.786 105 L CB -0.381 41.657 42.059 -0.035 0.000 0.914 105 L HN 0.499 nan 8.230 nan 0.000 0.443 106 N N -2.809 115.797 118.700 -0.157 0.000 2.210 106 N HA 0.041 4.777 4.740 -0.006 0.000 0.203 106 N C 1.178 176.354 175.510 -0.557 0.000 1.175 106 N CA 0.301 53.133 53.050 -0.363 0.000 0.894 106 N CB 0.502 38.701 38.487 -0.480 0.000 1.041 106 N HN 0.406 nan 8.380 nan 0.000 0.506 107 H N -0.473 118.642 119.070 0.076 0.000 2.312 107 H HA 0.371 4.924 4.556 -0.006 0.000 0.215 107 H C 0.711 176.014 175.328 -0.042 0.000 0.870 107 H CA 0.868 56.950 56.048 0.058 0.000 0.982 107 H CB 1.706 31.558 29.762 0.150 0.000 1.330 107 H HN 0.146 nan 8.280 nan 0.000 0.399 108 G N 1.517 110.349 108.800 0.053 0.000 2.760 108 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.540 108 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.540 108 G C 0.135 175.005 174.900 -0.050 0.000 1.476 108 G CA 0.056 45.143 45.100 -0.021 0.000 0.949 108 G HN 0.105 nan 8.290 nan 0.000 0.633 109 E N 0.909 121.088 120.200 -0.035 0.000 2.187 109 E HA -0.114 4.232 4.350 -0.006 0.000 0.199 109 E C 2.377 178.939 176.600 -0.064 0.000 1.004 109 E CA 3.350 59.729 56.400 -0.034 0.000 0.813 109 E CB 0.146 29.833 29.700 -0.022 0.000 0.736 109 E HN 1.006 nan 8.360 nan 0.000 0.468 110 E N 0.307 120.455 120.200 -0.086 0.000 2.122 110 E HA -0.085 4.261 4.350 -0.006 0.000 0.190 110 E C 1.870 178.354 176.600 -0.193 0.000 0.977 110 E CA 1.035 57.371 56.400 -0.106 0.000 0.820 110 E CB -0.748 28.901 29.700 -0.085 0.000 0.770 110 E HN 0.514 nan 8.360 nan 0.000 0.462 111 Q N -0.117 119.516 119.800 -0.279 0.000 2.172 111 Q HA -0.054 4.283 4.340 -0.006 0.000 0.200 111 Q C 2.175 177.658 176.000 -0.861 0.000 0.964 111 Q CA 1.425 56.891 55.803 -0.562 0.000 0.855 111 Q CB 0.049 28.442 28.738 -0.574 0.000 0.918 111 Q HN 0.423 nan 8.270 nan 0.000 0.444 112 V N 0.641 120.274 119.914 -0.469 0.000 2.788 112 V HA -0.143 3.973 4.120 -0.006 0.000 0.251 112 V C 2.801 178.864 176.094 -0.053 0.000 1.068 112 V CA 1.724 63.902 62.300 -0.203 0.000 1.090 112 V CB -0.878 30.971 31.823 0.044 0.000 0.710 112 V HN 0.458 nan 8.190 nan 0.000 0.467 113 R N 0.159 120.608 120.500 -0.084 0.000 2.120 113 R HA -0.059 4.277 4.340 -0.006 0.000 0.234 113 R C 2.083 178.380 176.300 -0.004 0.000 1.123 113 R CA 1.861 57.952 56.100 -0.015 0.000 0.975 113 R CB -1.081 29.201 30.300 -0.030 0.000 0.866 113 R HN 0.542 nan 8.270 nan 0.000 0.446 114 L N -1.595 119.571 121.223 -0.095 0.000 2.007 114 L HA -0.106 4.230 4.340 -0.006 0.000 0.205 114 L C 2.629 179.567 176.870 0.112 0.000 1.073 114 L CA 1.093 55.905 54.840 -0.047 0.000 0.744 114 L CB -0.414 41.545 42.059 -0.167 0.000 0.898 114 L HN 0.466 nan 8.230 nan 0.000 0.435 115 W N 0.409 121.720 121.300 0.018 0.000 2.389 115 W HA -0.206 4.451 4.660 -0.006 0.000 0.267 115 W C 2.748 179.295 176.519 0.048 0.000 1.219 115 W CA 1.635 58.986 57.345 0.010 0.000 1.189 115 W CB -1.107 28.356 29.460 0.005 0.000 1.129 115 W HN 0.233 nan 8.180 nan 0.000 0.581 116 R N -0.146 120.527 120.500 0.287 0.000 2.221 116 R HA 0.267 4.603 4.340 -0.006 0.000 0.195 116 R C 2.116 178.522 176.300 0.176 0.000 0.956 116 R CA 1.311 57.556 56.100 0.242 0.000 1.064 116 R CB -0.950 29.520 30.300 0.283 0.000 1.049 116 R HN 0.164 nan 8.270 nan 0.000 0.534 117 R N 1.119 121.704 120.500 0.142 0.000 2.365 117 R HA 0.302 4.638 4.340 -0.006 0.000 0.223 117 R C 1.464 177.831 176.300 0.111 0.000 0.899 117 R CA 0.707 56.876 56.100 0.115 0.000 1.059 117 R CB -0.570 29.783 30.300 0.089 0.000 1.086 117 R HN 0.725 nan 8.270 nan 0.000 0.522 118 S N -1.863 113.906 115.700 0.116 0.000 2.672 118 S HA 0.356 4.822 4.470 -0.006 0.000 0.276 118 S C 0.663 175.348 174.600 0.142 0.000 1.207 118 S CA -0.223 58.049 58.200 0.120 0.000 1.002 118 S CB 0.951 64.213 63.200 0.103 0.000 0.998 118 S HN 0.406 nan 8.310 nan 0.000 0.542 119 Y N 1.842 122.163 120.300 0.035 0.000 2.503 119 Y HA 0.215 4.761 4.550 -0.007 0.000 0.277 119 Y C 0.898 176.806 175.900 0.014 0.000 1.102 119 Y CA 1.025 59.138 58.100 0.021 0.000 1.261 119 Y CB -0.012 38.459 38.460 0.018 0.000 1.096 119 Y HN 0.835 nan 8.280 nan 0.000 0.546 120 N N -1.228 117.406 118.700 -0.110 0.000 2.194 120 N HA 0.176 4.912 4.740 -0.006 0.000 0.231 120 N C -1.324 174.142 175.510 -0.073 0.000 1.247 120 N CA 0.031 52.972 53.050 -0.183 0.000 0.884 120 N CB 0.265 38.709 38.487 -0.071 0.000 1.146 120 N HN -0.041 nan 8.380 nan 0.000 0.516 121 V N 1.325 121.240 119.914 0.002 0.000 2.385 121 V HA 0.314 4.430 4.120 -0.006 0.000 0.269 121 V C 0.198 176.320 176.094 0.048 0.000 1.043 121 V CA -0.443 61.911 62.300 0.090 0.000 0.906 121 V CB 0.730 32.680 31.823 0.212 0.000 0.995 121 V HN 0.170 nan 8.190 nan 0.000 0.467 122 T N 8.501 123.022 114.554 -0.055 0.000 2.794 122 T HA 0.302 4.648 4.350 -0.006 0.000 0.296 122 T C -2.189 172.228 174.700 -0.471 0.000 0.949 122 T CA -0.710 61.253 62.100 -0.229 0.000 1.101 122 T CB 1.235 69.975 68.868 -0.214 0.000 0.905 122 T HN 0.455 nan 8.240 nan 0.000 0.516 123 P HA 0.187 nan 4.420 nan 0.000 0.273 123 P C -2.350 174.390 177.300 -0.935 0.000 1.250 123 P CA -1.321 60.907 63.100 -1.453 0.000 0.793 123 P CB -0.242 30.884 31.700 -0.956 0.000 1.011 124 P HA 0.108 nan 4.420 nan 0.000 0.269 124 P C -2.464 174.604 177.300 -0.385 0.000 1.209 124 P CA -1.275 61.534 63.100 -0.486 0.000 0.776 124 P CB -0.652 30.833 31.700 -0.359 0.000 0.876 125 P HA 0.134 nan 4.420 nan 0.000 0.271 125 P C 0.219 177.384 177.300 -0.226 0.000 1.233 125 P CA -0.091 62.833 63.100 -0.294 0.000 0.789 125 P CB 0.725 32.278 31.700 -0.246 0.000 0.951 126 I N 0.747 121.184 120.570 -0.223 0.000 2.474 126 I HA 0.103 4.269 4.170 -0.006 0.000 0.287 126 I C 0.334 176.396 176.117 -0.093 0.000 1.048 126 I CA -0.251 60.986 61.300 -0.105 0.000 1.383 126 I CB 0.601 38.604 38.000 0.004 0.000 1.412 126 I HN 0.259 nan 8.210 nan 0.000 0.531 127 E N 4.190 124.351 120.200 -0.065 0.000 2.250 127 E HA 0.293 4.639 4.350 -0.006 0.000 0.269 127 E C 0.777 177.130 176.600 -0.412 0.000 1.018 127 E CA 0.213 56.494 56.400 -0.198 0.000 0.873 127 E CB 1.336 30.977 29.700 -0.099 0.000 1.134 127 E HN 0.620 nan 8.360 nan 0.000 0.403 128 E N 0.488 120.268 120.200 -0.699 0.000 2.501 128 E HA -0.136 4.211 4.350 -0.006 0.000 0.203 128 E C 1.241 177.632 176.600 -0.349 0.000 1.072 128 E CA 1.319 57.144 56.400 -0.959 0.000 0.885 128 E CB -0.716 28.589 29.700 -0.657 0.000 0.813 128 E HN 0.379 nan 8.360 nan 0.000 0.556 129 S N -1.737 113.863 115.700 -0.166 0.000 2.539 129 S HA 0.158 4.624 4.470 -0.006 0.000 0.221 129 S C 0.635 175.268 174.600 0.054 0.000 0.987 129 S CA -0.044 58.132 58.200 -0.039 0.000 0.929 129 S CB -0.367 62.808 63.200 -0.041 0.000 0.832 129 S HN 0.651 nan 8.310 nan 0.000 0.492 130 H N 3.042 122.139 119.070 0.045 0.000 2.790 130 H HA 0.265 4.817 4.556 -0.006 0.000 0.358 130 H C -1.800 173.642 175.328 0.189 0.000 1.103 130 H CA -0.758 55.381 56.048 0.152 0.000 1.426 130 H CB 0.832 30.730 29.762 0.227 0.000 1.424 130 H HN -0.033 nan 8.280 nan 0.000 0.599 131 P HA -0.169 nan 4.420 nan 0.000 0.218 131 P C -0.030 177.274 177.300 0.006 0.000 1.148 131 P CA 1.516 64.587 63.100 -0.049 0.000 0.822 131 P CB 0.131 31.741 31.700 -0.150 0.000 0.784 132 Y N -4.119 116.423 120.300 0.402 0.000 2.524 132 Y HA 0.156 4.702 4.550 -0.007 0.000 0.266 132 Y C 1.935 178.051 175.900 0.359 0.000 1.180 132 Y CA -0.676 57.650 58.100 0.377 0.000 1.244 132 Y CB -0.959 37.745 38.460 0.407 0.000 1.125 132 Y HN -0.056 nan 8.280 nan 0.000 0.524 133 Y N 2.226 122.755 120.300 0.383 0.000 2.036 133 Y HA -0.344 4.202 4.550 -0.006 0.000 0.273 133 Y C 2.530 178.616 175.900 0.310 0.000 1.135 133 Y CA 2.301 60.576 58.100 0.293 0.000 1.106 133 Y CB -0.286 38.263 38.460 0.148 0.000 0.976 133 Y HN 0.193 nan 8.280 nan 0.000 0.483 134 Q N 0.707 120.706 119.800 0.332 0.000 2.077 134 Q HA -0.325 4.011 4.340 -0.006 0.000 0.206 134 Q C 2.048 178.131 176.000 0.137 0.000 0.989 134 Q CA 2.118 58.044 55.803 0.205 0.000 0.853 134 Q CB -1.271 27.584 28.738 0.195 0.000 0.907 134 Q HN 0.774 nan 8.270 nan 0.000 0.418 135 E N 0.630 120.919 120.200 0.148 0.000 2.233 135 E HA -0.193 4.153 4.350 -0.006 0.000 0.199 135 E C 1.896 178.575 176.600 0.131 0.000 1.004 135 E CA 1.292 57.769 56.400 0.128 0.000 0.819 135 E CB -0.022 29.769 29.700 0.151 0.000 0.738 135 E HN 0.536 nan 8.360 nan 0.000 0.478 136 I N -1.129 119.521 120.570 0.134 0.000 2.729 136 I HA -0.116 4.050 4.170 -0.006 0.000 0.256 136 I C 1.153 177.199 176.117 -0.119 0.000 1.115 136 I CA 0.256 61.585 61.300 0.048 0.000 1.446 136 I CB 0.096 38.101 38.000 0.008 0.000 1.176 136 I HN 0.085 nan 8.210 nan 0.000 0.446 137 Y N 0.464 120.648 120.300 -0.193 0.000 2.490 137 Y HA 0.101 4.647 4.550 -0.006 0.000 0.281 137 Y C 1.805 177.686 175.900 -0.031 0.000 1.174 137 Y CA 0.361 58.350 58.100 -0.185 0.000 1.295 137 Y CB -0.694 37.469 38.460 -0.494 0.000 1.062 137 Y HN 0.182 nan 8.280 nan 0.000 0.522 138 N N -0.586 118.178 118.700 0.106 0.000 2.424 138 N HA -0.090 4.646 4.740 -0.006 0.000 0.178 138 N C 0.150 175.702 175.510 0.070 0.000 1.060 138 N CA -0.064 53.042 53.050 0.094 0.000 0.901 138 N CB 0.259 38.798 38.487 0.086 0.000 0.979 138 N HN 0.159 nan 8.380 nan 0.000 0.451 139 D N 1.540 121.986 120.400 0.078 0.000 2.425 139 D HA -0.025 4.611 4.640 -0.006 0.000 0.247 139 D C 1.089 177.384 176.300 -0.009 0.000 1.147 139 D CA -0.017 53.998 54.000 0.025 0.000 0.879 139 D CB 0.920 41.725 40.800 0.008 0.000 1.179 139 D HN 0.284 nan 8.370 nan 0.000 0.456 140 R N 4.020 124.489 120.500 -0.052 0.000 2.235 140 R HA -0.074 4.262 4.340 -0.006 0.000 0.213 140 R C 1.824 178.047 176.300 -0.130 0.000 1.059 140 R CA 0.392 56.457 56.100 -0.058 0.000 0.997 140 R CB -0.233 30.041 30.300 -0.043 0.000 0.884 140 R HN 0.378 nan 8.270 nan 0.000 0.462 141 R N 0.539 120.876 120.500 -0.271 0.000 2.193 141 R HA -0.132 4.204 4.340 -0.006 0.000 0.229 141 R C 0.283 176.324 176.300 -0.431 0.000 1.110 141 R CA 1.192 57.054 56.100 -0.397 0.000 0.988 141 R CB -0.365 29.578 30.300 -0.594 0.000 0.871 141 R HN 0.329 nan 8.270 nan 0.000 0.458 142 Y N 0.904 121.139 120.300 -0.109 0.000 2.468 142 Y HA 0.312 4.858 4.550 -0.006 0.000 0.268 142 Y C 1.101 176.939 175.900 -0.103 0.000 1.177 142 Y CA -0.133 57.880 58.100 -0.144 0.000 1.265 142 Y CB 0.506 38.838 38.460 -0.212 0.000 1.103 142 Y HN -0.025 nan 8.280 nan 0.000 0.522 143 K N 0.424 120.841 120.400 0.030 0.000 2.397 143 K HA 0.205 4.522 4.320 -0.006 0.000 0.202 143 K C 0.337 176.946 176.600 0.015 0.000 1.022 143 K CA 0.307 56.609 56.287 0.026 0.000 1.141 143 K CB 0.570 33.083 32.500 0.021 0.000 0.857 143 K HN 0.166 nan 8.250 nan 0.000 0.514 144 V N -2.860 117.060 119.914 0.009 0.000 3.047 144 V HA 0.289 4.405 4.120 -0.006 0.000 0.374 144 V C 0.111 176.232 176.094 0.046 0.000 1.399 144 V CA -0.925 61.386 62.300 0.019 0.000 1.251 144 V CB -0.945 30.878 31.823 0.000 0.000 1.228 144 V HN -0.004 nan 8.190 nan 0.000 0.589 145 C N 1.786 121.122 119.300 0.061 0.000 2.365 145 C HA 0.479 4.935 4.460 -0.006 0.000 0.374 145 C C 1.800 176.878 174.990 0.147 0.000 1.318 145 C CA 0.725 59.820 59.018 0.130 0.000 2.239 145 C CB 1.557 29.322 27.740 0.043 0.000 2.144 145 C HN 0.833 nan 8.230 nan 0.000 0.581 146 D N 0.050 120.600 120.400 0.249 0.000 2.378 146 D HA 0.094 4.730 4.640 -0.006 0.000 0.227 146 D C 0.084 176.488 176.300 0.172 0.000 1.012 146 D CA 0.428 54.553 54.000 0.209 0.000 0.905 146 D CB -0.495 40.453 40.800 0.247 0.000 0.895 146 D HN 0.381 nan 8.370 nan 0.000 0.532 147 V N -4.473 115.518 119.914 0.128 0.000 2.851 147 V HA 0.521 4.638 4.120 -0.006 0.000 0.307 147 V C -2.938 173.153 176.094 -0.006 0.000 1.129 147 V CA -2.302 60.035 62.300 0.062 0.000 0.932 147 V CB 2.051 33.915 31.823 0.069 0.000 1.024 147 V HN -0.217 nan 8.190 nan 0.000 0.426 148 P HA 0.010 nan 4.420 nan 0.000 0.267 148 P C 0.871 178.157 177.300 -0.023 0.000 1.201 148 P CA -0.086 63.014 63.100 0.000 0.000 0.775 148 P CB 1.033 32.740 31.700 0.012 0.000 0.854 149 L N 3.071 124.295 121.223 0.002 0.000 2.021 149 L HA -0.255 4.081 4.340 -0.006 0.000 0.215 149 L C 1.821 178.719 176.870 0.047 0.000 1.074 149 L CA 2.807 57.660 54.840 0.023 0.000 0.760 149 L CB -1.685 40.418 42.059 0.074 0.000 0.889 149 L HN 0.489 nan 8.230 nan 0.000 0.433 150 D N -1.873 118.551 120.400 0.040 0.000 2.310 150 D HA -0.251 4.385 4.640 -0.006 0.000 0.212 150 D C 1.930 178.225 176.300 -0.008 0.000 0.965 150 D CA 1.079 55.095 54.000 0.028 0.000 0.879 150 D CB -0.477 40.333 40.800 0.017 0.000 0.921 150 D HN 0.614 nan 8.370 nan 0.000 0.510 151 Q N -0.402 119.383 119.800 -0.025 0.000 2.280 151 Q HA 0.219 4.555 4.340 -0.006 0.000 0.201 151 Q C 0.020 175.966 176.000 -0.091 0.000 0.890 151 Q CA -0.282 55.496 55.803 -0.042 0.000 0.947 151 Q CB 0.217 28.942 28.738 -0.021 0.000 1.081 151 Q HN 0.363 nan 8.270 nan 0.000 0.502 152 L N 2.688 123.831 121.223 -0.132 0.000 2.436 152 L HA 0.286 4.622 4.340 -0.006 0.000 0.265 152 L C -1.844 174.914 176.870 -0.187 0.000 1.168 152 L CA -1.943 52.744 54.840 -0.254 0.000 0.815 152 L CB 0.258 42.125 42.059 -0.320 0.000 1.109 152 L HN 0.108 nan 8.230 nan 0.000 0.462 153 P HA 0.009 nan 4.420 nan 0.000 0.266 153 P C -0.488 176.505 177.300 -0.511 0.000 1.195 153 P CA -0.198 62.724 63.100 -0.297 0.000 0.768 153 P CB 0.766 32.336 31.700 -0.216 0.000 0.838 154 R N 0.815 120.988 120.500 -0.545 0.000 2.362 154 R HA 0.227 4.563 4.340 -0.006 0.000 0.227 154 R C 0.517 176.183 176.300 -1.056 0.000 0.905 154 R CA 0.119 55.812 56.100 -0.677 0.000 1.067 154 R CB -0.295 29.778 30.300 -0.378 0.000 1.078 154 R HN 0.794 nan 8.270 nan 0.000 0.516 155 S N -1.040 114.045 115.700 -1.025 0.000 2.710 155 S HA 0.370 4.836 4.470 -0.006 0.000 0.274 155 S C -1.395 172.899 174.600 -0.511 0.000 1.029 155 S CA -1.024 56.711 58.200 -0.776 0.000 0.864 155 S CB 1.758 64.639 63.200 -0.531 0.000 1.103 155 S HN 0.055 nan 8.310 nan 0.000 0.460 156 E N 0.103 120.055 120.200 -0.413 0.000 2.423 156 E HA 0.656 5.002 4.350 -0.006 0.000 0.280 156 E C -1.198 175.197 176.600 -0.342 0.000 1.030 156 E CA -0.945 55.265 56.400 -0.317 0.000 0.812 156 E CB 2.225 31.792 29.700 -0.221 0.000 1.313 156 E HN 0.900 nan 8.360 nan 0.000 0.456 157 S N 0.202 115.735 115.700 -0.279 0.000 2.718 157 S HA 0.333 4.800 4.470 -0.006 0.000 0.300 157 S C 0.630 175.053 174.600 -0.295 0.000 1.117 157 S CA -0.754 57.278 58.200 -0.281 0.000 1.002 157 S CB 1.297 64.344 63.200 -0.255 0.000 1.092 157 S HN 0.532 nan 8.310 nan 0.000 0.542 158 L N 1.010 122.047 121.223 -0.311 0.000 2.131 158 L HA 0.062 4.398 4.340 -0.006 0.000 0.210 158 L C 2.328 178.973 176.870 -0.375 0.000 1.092 158 L CA 1.873 56.561 54.840 -0.254 0.000 0.759 158 L CB -0.968 41.032 42.059 -0.099 0.000 0.903 158 L HN 0.949 nan 8.230 nan 0.000 0.435 159 K N -0.790 119.174 120.400 -0.727 0.000 2.025 159 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 159 K C 1.732 178.196 176.600 -0.227 0.000 1.049 159 K CA 1.591 57.508 56.287 -0.617 0.000 0.933 159 K CB -0.143 31.960 32.500 -0.661 0.000 0.714 159 K HN 0.340 nan 8.250 nan 0.000 0.438 160 D N 0.579 120.856 120.400 -0.205 0.000 2.116 160 D HA -0.170 4.466 4.640 -0.006 0.000 0.193 160 D C 2.020 178.289 176.300 -0.052 0.000 0.998 160 D CA 1.312 55.247 54.000 -0.107 0.000 0.836 160 D CB -0.355 40.371 40.800 -0.123 0.000 0.951 160 D HN 0.053 nan 8.370 nan 0.000 0.449 161 V N 1.251 121.125 119.914 -0.067 0.000 2.252 161 V HA -0.251 3.865 4.120 -0.006 0.000 0.249 161 V C 2.571 178.654 176.094 -0.017 0.000 1.056 161 V CA 1.368 63.659 62.300 -0.014 0.000 1.022 161 V CB -0.597 31.213 31.823 -0.022 0.000 0.641 161 V HN 0.141 nan 8.190 nan 0.000 0.445 162 L N 0.270 121.485 121.223 -0.013 0.000 2.127 162 L HA -0.181 4.156 4.340 -0.006 0.000 0.211 162 L C 2.342 179.207 176.870 -0.009 0.000 1.089 162 L CA 1.897 56.741 54.840 0.007 0.000 0.757 162 L CB -0.707 41.403 42.059 0.086 0.000 0.899 162 L HN 0.424 nan 8.230 nan 0.000 0.434 163 E N -0.673 119.526 120.200 -0.001 0.000 2.216 163 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 163 E C 1.741 178.345 176.600 0.008 0.000 0.988 163 E CA 0.925 57.331 56.400 0.009 0.000 0.834 163 E CB 0.040 29.750 29.700 0.016 0.000 0.772 163 E HN 0.562 nan 8.360 nan 0.000 0.479 164 R N 0.039 120.537 120.500 -0.004 0.000 2.312 164 R HA 0.090 4.426 4.340 -0.006 0.000 0.205 164 R C 1.703 177.893 176.300 -0.183 0.000 0.904 164 R CA 0.188 56.264 56.100 -0.040 0.000 1.052 164 R CB -0.338 29.998 30.300 0.061 0.000 1.014 164 R HN 0.055 nan 8.270 nan 0.000 0.503 165 L N -0.018 121.131 121.223 -0.124 0.000 2.221 165 L HA 0.310 4.647 4.340 -0.006 0.000 0.202 165 L C 1.692 178.540 176.870 -0.038 0.000 1.074 165 L CA 1.186 55.955 54.840 -0.118 0.000 0.795 165 L CB -0.398 41.608 42.059 -0.088 0.000 0.960 165 L HN 0.221 nan 8.230 nan 0.000 0.458 166 L N 0.264 121.452 121.223 -0.058 0.000 1.997 166 L HA -0.238 4.098 4.340 -0.006 0.000 0.216 166 L C -0.191 176.693 176.870 0.024 0.000 1.074 166 L CA 2.044 56.850 54.840 -0.056 0.000 0.763 166 L CB -1.736 40.266 42.059 -0.095 0.000 0.890 166 L HN 0.245 nan 8.230 nan 0.000 0.434 167 P HA -0.247 nan 4.420 nan 0.000 0.216 167 P C 1.206 178.526 177.300 0.033 0.000 1.150 167 P CA 1.554 64.670 63.100 0.027 0.000 0.843 167 P CB -0.086 31.637 31.700 0.039 0.000 0.787 168 Y N -1.283 118.950 120.300 -0.112 0.000 2.314 168 Y HA -0.113 4.432 4.550 -0.007 0.000 0.293 168 Y C 2.326 178.129 175.900 -0.161 0.000 1.129 168 Y CA 0.928 58.937 58.100 -0.153 0.000 1.201 168 Y CB -0.748 37.587 38.460 -0.207 0.000 0.999 168 Y HN 0.052 nan 8.280 nan 0.000 0.541 169 W N 1.166 122.346 121.300 -0.199 0.000 2.380 169 W HA -0.249 4.407 4.660 -0.006 0.000 0.317 169 W C 1.505 177.868 176.519 -0.261 0.000 1.196 169 W CA 1.859 59.040 57.345 -0.274 0.000 1.307 169 W CB -0.729 28.598 29.460 -0.221 0.000 1.157 169 W HN 0.069 nan 8.180 nan 0.000 0.483 170 N N 0.846 119.387 118.700 -0.264 0.000 2.036 170 N HA -0.229 4.507 4.740 -0.006 0.000 0.195 170 N C 1.609 176.919 175.510 -0.333 0.000 1.037 170 N CA 2.384 55.252 53.050 -0.303 0.000 0.855 170 N CB -0.879 37.568 38.487 -0.067 0.000 1.033 170 N HN 0.443 nan 8.380 nan 0.000 0.423 171 E N -0.378 119.665 120.200 -0.261 0.000 2.112 171 E HA -0.048 4.298 4.350 -0.006 0.000 0.190 171 E C 1.936 178.345 176.600 -0.319 0.000 0.979 171 E CA 0.630 56.892 56.400 -0.230 0.000 0.814 171 E CB 0.245 29.866 29.700 -0.130 0.000 0.762 171 E HN 0.099 nan 8.360 nan 0.000 0.460 172 R N 0.095 120.287 120.500 -0.514 0.000 2.140 172 R HA 0.186 4.523 4.340 -0.006 0.000 0.200 172 R C 1.883 177.800 176.300 -0.638 0.000 1.069 172 R CA 0.545 56.295 56.100 -0.583 0.000 1.088 172 R CB 0.031 29.773 30.300 -0.930 0.000 1.012 172 R HN 0.023 nan 8.270 nan 0.000 0.500 173 I N 0.427 120.440 120.570 -0.929 0.000 2.339 173 I HA 0.038 4.204 4.170 -0.006 0.000 0.245 173 I C 2.265 177.887 176.117 -0.825 0.000 1.096 173 I CA 0.938 61.692 61.300 -0.911 0.000 1.408 173 I CB -0.412 37.024 38.000 -0.940 0.000 1.092 173 I HN 0.204 nan 8.210 nan 0.000 0.423 174 A N 1.852 123.935 122.820 -1.228 0.000 1.873 174 A HA -0.165 4.151 4.320 -0.006 0.000 0.218 174 A C 0.112 177.345 177.584 -0.586 0.000 1.193 174 A CA 2.091 53.427 52.037 -1.169 0.000 0.629 174 A CB -2.082 16.208 19.000 -1.183 0.000 0.826 174 A HN 0.257 nan 8.150 nan 0.000 0.447 175 P HA -0.174 nan 4.420 nan 0.000 0.216 175 P C 1.177 178.343 177.300 -0.224 0.000 1.150 175 P CA 1.438 64.375 63.100 -0.272 0.000 0.843 175 P CB -0.054 31.515 31.700 -0.219 0.000 0.787 176 E N -0.814 119.258 120.200 -0.213 0.000 2.152 176 E HA -0.068 4.278 4.350 -0.006 0.000 0.192 176 E C 2.086 178.592 176.600 -0.157 0.000 0.983 176 E CA 0.827 57.156 56.400 -0.117 0.000 0.818 176 E CB -0.841 28.860 29.700 0.003 0.000 0.758 176 E HN 0.149 nan 8.360 nan 0.000 0.467 177 V N 1.508 121.272 119.914 -0.249 0.000 2.307 177 V HA -0.186 3.930 4.120 -0.006 0.000 0.245 177 V C 2.438 178.163 176.094 -0.615 0.000 1.045 177 V CA 1.160 63.271 62.300 -0.316 0.000 1.024 177 V CB -0.436 31.230 31.823 -0.261 0.000 0.651 177 V HN 0.192 nan 8.190 nan 0.000 0.449 178 L N -0.429 120.462 121.223 -0.554 0.000 2.456 178 L HA -0.074 4.262 4.340 -0.006 0.000 0.224 178 L C 2.363 179.072 176.870 -0.268 0.000 1.148 178 L CA 1.043 55.568 54.840 -0.526 0.000 0.825 178 L CB -0.355 41.564 42.059 -0.233 0.000 0.937 178 L HN 0.211 nan 8.230 nan 0.000 0.450 179 R N -0.361 120.011 120.500 -0.214 0.000 2.359 179 R HA 0.087 4.423 4.340 -0.006 0.000 0.231 179 R C 1.188 177.458 176.300 -0.049 0.000 0.913 179 R CA 0.587 56.633 56.100 -0.091 0.000 1.075 179 R CB 0.290 30.546 30.300 -0.072 0.000 1.087 179 R HN 0.344 nan 8.270 nan 0.000 0.515 180 G N 1.202 109.952 108.800 -0.082 0.000 2.176 180 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.253 180 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.253 180 G C -0.214 174.699 174.900 0.021 0.000 0.979 180 G CA -0.037 45.076 45.100 0.022 0.000 0.641 180 G HN 0.274 nan 8.290 nan 0.000 0.530 181 K N 0.951 121.346 120.400 -0.009 0.000 2.270 181 K HA 0.456 4.773 4.320 -0.006 0.000 0.276 181 K C -0.051 176.589 176.600 0.066 0.000 1.023 181 K CA 0.063 56.370 56.287 0.034 0.000 0.955 181 K CB 0.775 33.298 32.500 0.038 0.000 0.975 181 K HN 0.086 nan 8.250 nan 0.000 0.471 182 T N 4.098 118.705 114.554 0.090 0.000 2.747 182 T HA 0.255 4.601 4.350 -0.006 0.000 0.301 182 T C 0.223 175.092 174.700 0.282 0.000 0.952 182 T CA -0.559 61.617 62.100 0.126 0.000 0.983 182 T CB 0.027 68.889 68.868 -0.009 0.000 0.930 182 T HN 0.237 nan 8.240 nan 0.000 0.494 183 I N 3.580 124.351 120.570 0.335 0.000 2.566 183 I HA 0.528 4.695 4.170 -0.006 0.000 0.303 183 I C -0.102 176.293 176.117 0.462 0.000 0.983 183 I CA -1.353 60.177 61.300 0.384 0.000 1.235 183 I CB 1.403 39.601 38.000 0.329 0.000 1.386 183 I HN 0.414 nan 8.210 nan 0.000 0.494 184 L N 6.267 127.607 121.223 0.195 0.000 2.409 184 L HA 0.592 4.928 4.340 -0.006 0.000 0.272 184 L C -1.091 175.764 176.870 -0.025 0.000 0.980 184 L CA -0.109 54.642 54.840 -0.148 0.000 0.826 184 L CB 1.443 42.905 42.059 -0.995 0.000 1.268 184 L HN 0.392 nan 8.230 nan 0.000 0.407 185 I N 3.868 124.441 120.570 0.004 0.000 2.390 185 I HA 0.289 4.455 4.170 -0.006 0.000 0.283 185 I C -0.105 175.985 176.117 -0.045 0.000 1.016 185 I CA -0.399 60.927 61.300 0.044 0.000 1.151 185 I CB 1.775 39.828 38.000 0.089 0.000 1.293 185 I HN 0.648 nan 8.210 nan 0.000 0.458 186 S N 5.720 121.372 115.700 -0.081 0.000 2.409 186 S HA 0.699 5.165 4.470 -0.006 0.000 0.308 186 S C 0.062 174.552 174.600 -0.185 0.000 1.080 186 S CA -0.317 57.805 58.200 -0.129 0.000 1.081 186 S CB 0.137 63.245 63.200 -0.154 0.000 1.009 186 S HN 0.698 nan 8.310 nan 0.000 0.502 187 A N 4.920 127.629 122.820 -0.185 0.000 2.858 187 A HA 0.841 5.157 4.320 -0.006 0.000 0.232 187 A C -0.437 176.935 177.584 -0.355 0.000 1.258 187 A CA -0.632 51.227 52.037 -0.296 0.000 0.909 187 A CB 0.604 19.530 19.000 -0.123 0.000 1.491 187 A HN 0.864 nan 8.150 nan 0.000 0.472 188 H N -2.259 116.860 119.070 0.081 0.000 2.896 188 H HA 0.447 4.999 4.556 -0.006 0.000 0.318 188 H C 1.520 176.870 175.328 0.038 0.000 1.409 188 H CA -0.065 56.048 56.048 0.109 0.000 1.328 188 H CB 0.701 30.557 29.762 0.157 0.000 1.940 188 H HN 0.761 nan 8.280 nan 0.000 0.665 189 G N 0.365 109.279 108.800 0.191 0.000 2.587 189 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.217 189 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.217 189 G C 1.194 176.160 174.900 0.111 0.000 1.240 189 G CA 0.780 45.950 45.100 0.117 0.000 0.794 189 G HN 0.540 nan 8.290 nan 0.000 0.580 190 N N 0.639 119.418 118.700 0.131 0.000 2.188 190 N HA -0.068 4.668 4.740 -0.006 0.000 0.184 190 N C 2.595 178.148 175.510 0.071 0.000 1.018 190 N CA 1.217 54.318 53.050 0.086 0.000 0.858 190 N CB -0.257 38.259 38.487 0.048 0.000 0.989 190 N HN 0.252 nan 8.380 nan 0.000 0.426 191 S N 1.046 116.806 115.700 0.101 0.000 2.353 191 S HA -0.147 4.319 4.470 -0.006 0.000 0.222 191 S C 2.325 176.934 174.600 0.014 0.000 1.035 191 S CA 1.773 60.009 58.200 0.060 0.000 1.025 191 S CB -0.411 62.841 63.200 0.086 0.000 0.902 191 S HN 0.585 nan 8.310 nan 0.000 0.440 192 S N 1.833 117.541 115.700 0.013 0.000 2.402 192 S HA -0.079 4.388 4.470 -0.006 0.000 0.229 192 S C 1.816 176.395 174.600 -0.035 0.000 1.021 192 S CA 0.973 59.159 58.200 -0.024 0.000 0.974 192 S CB -0.372 62.815 63.200 -0.023 0.000 0.800 192 S HN 0.458 nan 8.310 nan 0.000 0.484 193 R N 1.587 122.087 120.500 0.000 0.000 2.062 193 R HA 0.036 4.372 4.340 -0.006 0.000 0.231 193 R C 2.556 178.862 176.300 0.010 0.000 1.136 193 R CA 1.308 57.413 56.100 0.007 0.000 0.948 193 R CB -0.879 29.450 30.300 0.049 0.000 0.845 193 R HN 0.484 nan 8.270 nan 0.000 0.430 194 A N 1.171 124.007 122.820 0.028 0.000 1.908 194 A HA -0.178 4.139 4.320 -0.006 0.000 0.218 194 A C 2.198 179.777 177.584 -0.009 0.000 1.181 194 A CA 1.288 53.348 52.037 0.040 0.000 0.627 194 A CB -0.645 18.373 19.000 0.030 0.000 0.818 194 A HN 0.438 nan 8.150 nan 0.000 0.445 195 L N -0.870 120.315 121.223 -0.063 0.000 2.056 195 L HA -0.129 4.207 4.340 -0.006 0.000 0.207 195 L C 2.493 179.272 176.870 -0.151 0.000 1.078 195 L CA 1.161 55.914 54.840 -0.145 0.000 0.749 195 L CB -0.259 41.700 42.059 -0.166 0.000 0.901 195 L HN 0.422 nan 8.230 nan 0.000 0.433 196 L N -0.367 120.782 121.223 -0.124 0.000 2.056 196 L HA -0.254 4.082 4.340 -0.006 0.000 0.207 196 L C 2.605 179.425 176.870 -0.082 0.000 1.078 196 L CA 1.218 55.980 54.840 -0.130 0.000 0.749 196 L CB -0.522 41.424 42.059 -0.188 0.000 0.901 196 L HN 0.229 nan 8.230 nan 0.000 0.433 197 K N -0.269 120.101 120.400 -0.050 0.000 2.020 197 K HA -0.311 4.005 4.320 -0.006 0.000 0.212 197 K C 2.241 178.807 176.600 -0.057 0.000 1.050 197 K CA 2.141 58.402 56.287 -0.044 0.000 0.929 197 K CB -0.216 32.273 32.500 -0.018 0.000 0.714 197 K HN 0.302 nan 8.250 nan 0.000 0.443 198 H N 0.358 119.355 119.070 -0.122 0.000 2.319 198 H HA -0.072 4.480 4.556 -0.006 0.000 0.299 198 H C 1.914 177.141 175.328 -0.168 0.000 1.092 198 H CA 2.223 58.187 56.048 -0.141 0.000 1.302 198 H CB -0.115 29.535 29.762 -0.188 0.000 1.373 198 H HN 0.173 nan 8.280 nan 0.000 0.497 199 L N -0.066 121.035 121.223 -0.202 0.000 2.217 199 L HA -0.047 4.289 4.340 -0.006 0.000 0.211 199 L C 1.581 178.359 176.870 -0.154 0.000 1.107 199 L CA 1.305 56.012 54.840 -0.221 0.000 0.783 199 L CB -0.197 41.718 42.059 -0.240 0.000 0.919 199 L HN 0.455 nan 8.230 nan 0.000 0.442 200 E N -0.109 120.020 120.200 -0.118 0.000 2.481 200 E HA 0.133 4.479 4.350 -0.006 0.000 0.198 200 E C 0.908 177.456 176.600 -0.087 0.000 1.027 200 E CA 0.386 56.743 56.400 -0.072 0.000 0.900 200 E CB 0.518 30.209 29.700 -0.016 0.000 0.993 200 E HN 0.413 nan 8.360 nan 0.000 0.482 201 G N 2.661 111.383 108.800 -0.130 0.000 2.338 201 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.296 201 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.296 201 G C 0.054 174.897 174.900 -0.095 0.000 1.040 201 G CA 0.089 45.115 45.100 -0.124 0.000 1.004 201 G HN 0.227 nan 8.290 nan 0.000 0.509 202 I N 1.149 121.663 120.570 -0.093 0.000 2.472 202 I HA 0.330 4.496 4.170 -0.006 0.000 0.290 202 I C 1.435 177.474 176.117 -0.130 0.000 1.016 202 I CA -0.112 61.136 61.300 -0.087 0.000 1.348 202 I CB 1.347 39.308 38.000 -0.065 0.000 1.417 202 I HN 0.463 nan 8.210 nan 0.000 0.521 203 S N 2.729 118.357 115.700 -0.120 0.000 2.589 203 S HA 0.067 4.533 4.470 -0.006 0.000 0.265 203 S C 0.526 174.980 174.600 -0.244 0.000 1.342 203 S CA -0.515 57.594 58.200 -0.151 0.000 1.005 203 S CB 0.898 64.040 63.200 -0.096 0.000 0.909 203 S HN 0.600 nan 8.310 nan 0.000 0.555 204 D N 0.772 120.989 120.400 -0.305 0.000 2.219 204 D HA -0.069 4.567 4.640 -0.006 0.000 0.205 204 D C 1.987 178.181 176.300 -0.177 0.000 0.970 204 D CA 1.392 55.121 54.000 -0.451 0.000 0.851 204 D CB -0.030 40.596 40.800 -0.290 0.000 0.943 204 D HN 0.771 nan 8.370 nan 0.000 0.488 205 E N 0.507 120.651 120.200 -0.094 0.000 2.102 205 E HA -0.081 4.265 4.350 -0.006 0.000 0.190 205 E C 1.057 177.643 176.600 -0.024 0.000 0.971 205 E CA 0.695 57.078 56.400 -0.029 0.000 0.821 205 E CB -0.399 29.291 29.700 -0.016 0.000 0.777 205 E HN 0.159 nan 8.360 nan 0.000 0.460 206 D N 0.973 121.348 120.400 -0.043 0.000 2.224 206 D HA -0.042 4.594 4.640 -0.006 0.000 0.205 206 D C 1.895 178.185 176.300 -0.017 0.000 0.965 206 D CA 0.252 54.237 54.000 -0.024 0.000 0.852 206 D CB -0.163 40.619 40.800 -0.030 0.000 0.947 206 D HN 0.115 nan 8.370 nan 0.000 0.494 207 I N 1.066 121.605 120.570 -0.052 0.000 2.226 207 I HA -0.229 3.937 4.170 -0.006 0.000 0.245 207 I C 1.693 177.829 176.117 0.031 0.000 1.100 207 I CA 0.974 62.256 61.300 -0.029 0.000 1.374 207 I CB -0.140 37.801 38.000 -0.098 0.000 1.057 207 I HN -0.092 nan 8.210 nan 0.000 0.413 208 I N 1.072 121.669 120.570 0.044 0.000 2.315 208 I HA -0.281 3.886 4.170 -0.006 0.000 0.251 208 I C 1.657 177.818 176.117 0.072 0.000 1.125 208 I CA 1.365 62.711 61.300 0.078 0.000 1.392 208 I CB -1.874 36.175 38.000 0.081 0.000 1.065 208 I HN 0.387 nan 8.210 nan 0.000 0.424 209 N N 1.043 119.778 118.700 0.058 0.000 2.373 209 N HA 0.109 4.845 4.740 -0.006 0.000 0.181 209 N C 1.094 176.650 175.510 0.078 0.000 1.082 209 N CA 0.308 53.395 53.050 0.062 0.000 0.885 209 N CB -0.021 38.495 38.487 0.049 0.000 0.977 209 N HN 0.334 nan 8.380 nan 0.000 0.462 210 I N 1.125 121.746 120.570 0.085 0.000 2.845 210 I HA 0.029 4.195 4.170 -0.006 0.000 0.296 210 I C 0.963 177.164 176.117 0.140 0.000 1.216 210 I CA 0.285 61.659 61.300 0.124 0.000 1.438 210 I CB -0.549 37.525 38.000 0.122 0.000 1.342 210 I HN 0.050 nan 8.210 nan 0.000 0.577 211 T N 7.201 121.872 114.554 0.195 0.000 2.738 211 T HA 0.604 4.950 4.350 -0.006 0.000 0.298 211 T C -0.310 174.528 174.700 0.231 0.000 0.962 211 T CA -0.215 61.991 62.100 0.176 0.000 0.972 211 T CB -0.401 68.562 68.868 0.159 0.000 0.928 211 T HN 0.575 nan 8.240 nan 0.000 0.474 212 L N 8.555 129.851 121.223 0.122 0.000 2.371 212 L HA 0.376 4.712 4.340 -0.006 0.000 0.262 212 L C -2.126 174.729 176.870 -0.025 0.000 1.054 212 L CA -2.129 52.768 54.840 0.096 0.000 0.924 212 L CB 1.177 43.276 42.059 0.066 0.000 1.295 212 L HN 0.463 nan 8.230 nan 0.000 0.441 213 P HA 0.107 nan 4.420 nan 0.000 0.271 213 P C 0.023 177.236 177.300 -0.146 0.000 1.218 213 P CA -0.185 62.781 63.100 -0.223 0.000 0.780 213 P CB 0.713 32.138 31.700 -0.459 0.000 0.901 214 T N -2.161 112.324 114.554 -0.115 0.000 2.881 214 T HA 0.480 4.826 4.350 -0.006 0.000 0.278 214 T C 1.133 175.786 174.700 -0.078 0.000 0.982 214 T CA -0.001 62.043 62.100 -0.094 0.000 0.989 214 T CB 0.571 69.379 68.868 -0.099 0.000 1.058 214 T HN 0.748 nan 8.240 nan 0.000 0.529 215 G N -0.181 108.586 108.800 -0.054 0.000 2.200 215 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.267 215 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.267 215 G C 0.035 174.912 174.900 -0.040 0.000 0.993 215 G CA 0.323 45.401 45.100 -0.037 0.000 0.701 215 G HN 1.100 nan 8.290 nan 0.000 0.524 216 V N 0.850 120.736 119.914 -0.047 0.000 2.495 216 V HA 0.496 4.612 4.120 -0.006 0.000 0.298 216 V C -2.045 174.067 176.094 0.029 0.000 1.031 216 V CA -1.904 60.380 62.300 -0.026 0.000 0.871 216 V CB 2.245 34.011 31.823 -0.095 0.000 0.988 216 V HN 0.035 nan 8.190 nan 0.000 0.432 217 P HA 0.305 nan 4.420 nan 0.000 0.271 217 P C -0.645 176.725 177.300 0.117 0.000 1.233 217 P CA 0.178 63.287 63.100 0.015 0.000 0.764 217 P CB 0.244 31.898 31.700 -0.076 0.000 0.825 218 I N 4.497 125.138 120.570 0.117 0.000 2.347 218 I HA 0.196 4.362 4.170 -0.006 0.000 0.283 218 I C 0.176 176.354 176.117 0.102 0.000 1.058 218 I CA -1.009 60.387 61.300 0.160 0.000 1.202 218 I CB 0.775 38.858 38.000 0.138 0.000 1.386 218 I HN 0.178 nan 8.210 nan 0.000 0.475 219 L N 7.765 129.051 121.223 0.105 0.000 2.367 219 L HA 0.463 4.799 4.340 -0.006 0.000 0.275 219 L C -1.022 175.913 176.870 0.110 0.000 1.129 219 L CA 0.111 55.026 54.840 0.125 0.000 0.839 219 L CB 1.002 43.150 42.059 0.148 0.000 1.133 219 L HN 0.475 nan 8.230 nan 0.000 0.453 220 L N 4.974 126.271 121.223 0.124 0.000 2.406 220 L HA 0.501 4.837 4.340 -0.006 0.000 0.272 220 L C -0.831 176.112 176.870 0.121 0.000 0.980 220 L CA -0.126 54.776 54.840 0.103 0.000 0.831 220 L CB 1.799 43.906 42.059 0.080 0.000 1.253 220 L HN 0.710 nan 8.230 nan 0.000 0.406 221 E N 5.911 126.168 120.200 0.095 0.000 2.109 221 E HA 0.490 4.836 4.350 -0.006 0.000 0.278 221 E C -1.154 175.506 176.600 0.100 0.000 0.954 221 E CA -0.438 56.022 56.400 0.100 0.000 0.779 221 E CB 1.501 31.239 29.700 0.063 0.000 1.093 221 E HN 0.487 nan 8.360 nan 0.000 0.401 222 L N 2.896 124.212 121.223 0.155 0.000 2.331 222 L HA 0.353 4.689 4.340 -0.006 0.000 0.275 222 L C 0.287 177.244 176.870 0.144 0.000 1.022 222 L CA -1.018 53.928 54.840 0.176 0.000 0.812 222 L CB 1.043 43.269 42.059 0.279 0.000 1.257 222 L HN 0.558 nan 8.230 nan 0.000 0.435 223 D N 0.091 120.552 120.400 0.101 0.000 2.469 223 D HA 0.100 4.736 4.640 -0.006 0.000 0.278 223 D C 0.577 176.926 176.300 0.082 0.000 1.231 223 D CA -0.463 53.554 54.000 0.029 0.000 1.075 223 D CB 0.496 41.304 40.800 0.013 0.000 1.121 223 D HN 0.423 nan 8.370 nan 0.000 0.571 224 E N -1.105 119.110 120.200 0.025 0.000 2.265 224 E HA -0.069 4.277 4.350 -0.006 0.000 0.196 224 E C 0.740 177.437 176.600 0.161 0.000 0.996 224 E CA 0.814 57.269 56.400 0.091 0.000 0.832 224 E CB -0.324 29.392 29.700 0.027 0.000 0.756 224 E HN 0.315 nan 8.360 nan 0.000 0.491 225 N N 0.309 119.088 118.700 0.132 0.000 2.270 225 N HA 0.128 4.864 4.740 -0.006 0.000 0.198 225 N C -0.115 175.508 175.510 0.188 0.000 1.117 225 N CA 0.099 53.229 53.050 0.133 0.000 0.845 225 N CB 0.584 39.124 38.487 0.087 0.000 0.980 225 N HN 0.087 nan 8.380 nan 0.000 0.486 226 L N 0.353 121.722 121.223 0.243 0.000 3.717 226 L HA -0.247 4.089 4.340 -0.006 0.000 0.411 226 L C -0.489 176.521 176.870 0.234 0.000 1.233 226 L CA 0.660 55.693 54.840 0.321 0.000 0.917 226 L CB -1.189 41.139 42.059 0.448 0.000 1.902 226 L HN 0.155 nan 8.230 nan 0.000 0.894 227 R N 0.521 121.102 120.500 0.136 0.000 2.604 227 R HA 0.764 5.100 4.340 -0.006 0.000 0.287 227 R C 0.445 176.769 176.300 0.040 0.000 0.970 227 R CA -0.025 56.104 56.100 0.049 0.000 0.946 227 R CB 1.179 31.491 30.300 0.020 0.000 1.127 227 R HN 0.182 nan 8.270 nan 0.000 0.473 228 A N 1.690 124.510 122.820 0.000 0.000 2.524 228 A HA 0.152 4.469 4.320 -0.006 0.000 0.250 228 A C 0.346 177.932 177.584 0.004 0.000 1.078 228 A CA -0.234 51.806 52.037 0.006 0.000 0.761 228 A CB 0.182 19.174 19.000 -0.014 0.000 1.012 228 A HN 0.421 nan 8.150 nan 0.000 0.500 229 V N 3.836 123.758 119.914 0.013 0.000 2.169 229 V HA 0.568 4.684 4.120 -0.006 0.000 0.271 229 V C 0.945 177.034 176.094 -0.010 0.000 1.372 229 V CA 1.096 63.397 62.300 0.001 0.000 1.348 229 V CB -1.237 30.590 31.823 0.006 0.000 1.379 229 V HN 1.787 nan 8.190 nan 0.000 0.491 230 G N 4.107 112.894 108.800 -0.021 0.000 2.362 230 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.517 230 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.517 230 G C -3.210 171.658 174.900 -0.053 0.000 1.256 230 G CA -0.534 44.542 45.100 -0.039 0.000 1.027 230 G HN 0.397 nan 8.290 nan 0.000 0.491 231 P HA 0.358 nan 4.420 nan 0.000 0.287 231 P C -0.169 177.008 177.300 -0.205 0.000 1.270 231 P CA -0.502 62.494 63.100 -0.173 0.000 0.844 231 P CB 0.775 32.322 31.700 -0.255 0.000 1.068 232 H N 0.571 119.551 119.070 -0.150 0.000 2.836 232 H HA 0.210 4.762 4.556 -0.006 0.000 0.368 232 H C -0.709 174.446 175.328 -0.289 0.000 1.164 232 H CA -0.044 55.897 56.048 -0.179 0.000 1.425 232 H CB 0.369 30.018 29.762 -0.187 0.000 1.414 232 H HN 0.431 nan 8.280 nan 0.000 0.614 233 Q N 1.536 121.232 119.800 -0.173 0.000 2.375 233 Q HA 0.389 4.725 4.340 -0.006 0.000 0.271 233 Q C -1.059 174.862 176.000 -0.131 0.000 1.074 233 Q CA -0.645 55.011 55.803 -0.245 0.000 0.808 233 Q CB 2.298 30.987 28.738 -0.081 0.000 1.327 233 Q HN 0.493 nan 8.270 nan 0.000 0.441 234 F N 1.788 121.782 119.950 0.074 0.000 2.396 234 F HA 0.396 4.919 4.527 -0.007 0.000 0.343 234 F C 0.119 175.946 175.800 0.044 0.000 1.104 234 F CA -0.751 57.288 58.000 0.066 0.000 1.161 234 F CB 0.684 39.718 39.000 0.058 0.000 1.146 234 F HN 0.201 nan 8.300 nan 0.000 0.522 235 L N 1.822 123.179 121.223 0.223 0.000 2.304 235 L HA 0.923 5.259 4.340 -0.006 0.000 0.268 235 L C 0.441 177.371 176.870 0.099 0.000 1.010 235 L CA -0.738 54.181 54.840 0.132 0.000 0.813 235 L CB 1.695 43.804 42.059 0.084 0.000 1.315 235 L HN 0.871 nan 8.230 nan 0.000 0.445 236 G N -0.698 108.152 108.800 0.084 0.000 2.498 236 G HA2 0.046 4.002 3.960 -0.006 0.000 0.651 236 G HA3 0.046 4.002 3.960 -0.006 0.000 0.651 236 G C -0.627 174.308 174.900 0.058 0.000 1.284 236 G CA -0.477 44.661 45.100 0.063 0.000 0.950 236 G HN 0.896 nan 8.290 nan 0.000 0.511 237 D N -0.558 119.869 120.400 0.044 0.000 2.479 237 D HA 0.439 5.075 4.640 -0.006 0.000 0.257 237 D C 1.468 177.789 176.300 0.036 0.000 1.230 237 D CA 1.158 55.181 54.000 0.037 0.000 0.912 237 D CB 0.589 41.405 40.800 0.028 0.000 1.130 237 D HN 1.047 nan 8.370 nan 0.000 0.515 238 Q N 1.323 121.148 119.800 0.041 0.000 2.443 238 Q HA -0.065 4.271 4.340 -0.006 0.000 0.213 238 Q C 2.174 178.190 176.000 0.028 0.000 0.982 238 Q CA 2.595 58.423 55.803 0.042 0.000 0.894 238 Q CB -0.207 28.557 28.738 0.043 0.000 0.947 238 Q HN 0.834 nan 8.270 nan 0.000 0.480 239 E N -0.238 119.975 120.200 0.022 0.000 2.021 239 E HA 0.054 4.400 4.350 -0.006 0.000 0.189 239 E C 1.987 178.590 176.600 0.005 0.000 0.980 239 E CA 1.179 57.587 56.400 0.014 0.000 0.803 239 E CB -1.256 28.452 29.700 0.013 0.000 0.766 239 E HN 0.578 nan 8.360 nan 0.000 0.449 240 A N 0.441 123.263 122.820 0.004 0.000 2.070 240 A HA 0.062 4.378 4.320 -0.006 0.000 0.220 240 A C 2.380 179.948 177.584 -0.025 0.000 1.159 240 A CA 1.310 53.343 52.037 -0.008 0.000 0.656 240 A CB -0.575 18.422 19.000 -0.004 0.000 0.800 240 A HN 0.522 nan 8.150 nan 0.000 0.453 241 I N -0.704 119.854 120.570 -0.020 0.000 2.394 241 I HA -0.232 3.934 4.170 -0.006 0.000 0.251 241 I C 2.346 178.418 176.117 -0.074 0.000 1.136 241 I CA 0.939 62.207 61.300 -0.053 0.000 1.425 241 I CB -0.284 37.715 38.000 -0.002 0.000 1.079 241 I HN 0.292 nan 8.210 nan 0.000 0.425 242 Q N 0.643 120.424 119.800 -0.033 0.000 2.245 242 Q HA 0.030 4.366 4.340 -0.006 0.000 0.201 242 Q C 2.405 178.382 176.000 -0.037 0.000 0.955 242 Q CA 1.350 57.136 55.803 -0.029 0.000 0.870 242 Q CB -0.401 28.334 28.738 -0.005 0.000 0.945 242 Q HN 0.512 nan 8.270 nan 0.000 0.461 243 A N 0.731 123.531 122.820 -0.035 0.000 2.019 243 A HA -0.007 4.309 4.320 -0.006 0.000 0.219 243 A C 2.184 179.738 177.584 -0.049 0.000 1.164 243 A CA 1.635 53.653 52.037 -0.032 0.000 0.644 243 A CB -0.359 18.627 19.000 -0.024 0.000 0.805 243 A HN 0.323 nan 8.150 nan 0.000 0.449 244 A N -0.102 122.671 122.820 -0.078 0.000 1.878 244 A HA 0.118 4.434 4.320 -0.006 0.000 0.213 244 A C 2.073 179.583 177.584 -0.123 0.000 1.192 244 A CA 1.157 53.128 52.037 -0.110 0.000 0.619 244 A CB -0.442 18.461 19.000 -0.163 0.000 0.837 244 A HN 0.438 nan 8.150 nan 0.000 0.446 245 I N 0.218 120.706 120.570 -0.137 0.000 2.163 245 I HA -0.196 3.970 4.170 -0.006 0.000 0.240 245 I C 3.077 179.165 176.117 -0.047 0.000 1.081 245 I CA 1.638 62.873 61.300 -0.108 0.000 1.353 245 I CB -0.458 37.491 38.000 -0.086 0.000 1.054 245 I HN 0.374 nan 8.210 nan 0.000 0.407 246 K N 1.392 121.773 120.400 -0.033 0.000 2.152 246 K HA -0.233 4.083 4.320 -0.006 0.000 0.206 246 K C 2.075 178.666 176.600 -0.014 0.000 1.048 246 K CA 2.038 58.316 56.287 -0.015 0.000 0.933 246 K CB -0.841 31.653 32.500 -0.011 0.000 0.721 246 K HN 0.439 nan 8.250 nan 0.000 0.447 247 K N -0.146 120.240 120.400 -0.024 0.000 2.155 247 K HA 0.060 4.376 4.320 -0.006 0.000 0.203 247 K C 2.216 178.806 176.600 -0.016 0.000 1.052 247 K CA 1.090 57.365 56.287 -0.020 0.000 0.948 247 K CB -0.367 32.117 32.500 -0.026 0.000 0.728 247 K HN 0.199 nan 8.250 nan 0.000 0.448 248 V N 0.843 120.743 119.914 -0.024 0.000 3.041 248 V HA -0.013 4.103 4.120 -0.006 0.000 0.260 248 V C 1.422 177.521 176.094 0.007 0.000 1.105 248 V CA 2.245 64.538 62.300 -0.012 0.000 1.125 248 V CB -0.859 30.947 31.823 -0.027 0.000 0.730 248 V HN 0.426 nan 8.190 nan 0.000 0.479 249 E N 0.428 120.631 120.200 0.005 0.000 2.464 249 E HA 0.521 4.868 4.350 -0.006 0.000 0.260 249 E C -0.094 176.514 176.600 0.012 0.000 1.318 249 E CA 1.026 57.436 56.400 0.015 0.000 1.571 249 E CB -1.019 28.691 29.700 0.016 0.000 1.525 249 E HN 1.351 nan 8.360 nan 0.000 0.449 250 D N 0.000 120.407 120.400 0.012 0.000 6.856 250 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 250 D CA 0.000 54.005 54.000 0.008 0.000 0.868 250 D CB 0.000 40.802 40.800 0.003 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683