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 3kbp_1_D DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.354 176.300 0.089 0.000 0.893 9 R CA 0.000 56.191 56.100 0.152 0.000 0.921 9 R CB 0.000 30.381 30.300 0.135 0.000 0.687 10 D N 2.585 122.995 120.400 0.017 0.000 2.348 10 D HA 0.157 4.796 4.640 -0.000 0.000 0.253 10 D C 0.381 176.546 176.300 -0.226 0.000 1.161 10 D CA 0.223 54.181 54.000 -0.069 0.000 0.876 10 D CB 0.786 41.644 40.800 0.096 0.000 1.160 10 D HN 0.231 nan 8.370 nan 0.000 0.459 11 M N 4.263 123.495 119.600 -0.613 0.000 2.286 11 M HA -0.000 4.480 4.480 -0.000 0.000 0.365 11 M C -1.812 174.420 176.300 -0.113 0.000 1.443 11 M CA -0.559 54.264 55.300 -0.796 0.000 0.951 11 M CB -0.233 31.808 32.600 -0.932 0.000 1.961 11 M HN 0.088 nan 8.290 nan 0.000 0.468 12 P HA 0.016 nan 4.420 nan 0.000 0.271 12 P C 0.458 177.913 177.300 0.259 0.000 1.244 12 P CA -0.147 63.032 63.100 0.132 0.000 0.793 12 P CB 0.732 32.503 31.700 0.119 0.000 0.984 13 L N 0.426 121.773 121.223 0.206 0.000 2.131 13 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 13 L C 2.132 179.163 176.870 0.269 0.000 1.092 13 L CA 1.819 56.792 54.840 0.222 0.000 0.759 13 L CB -0.975 41.124 42.059 0.067 0.000 0.903 13 L HN 0.481 nan 8.230 nan 0.000 0.435 14 D N -0.896 119.606 120.400 0.170 0.000 2.269 14 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 14 D C 0.761 177.122 176.300 0.102 0.000 0.963 14 D CA 0.217 54.293 54.000 0.126 0.000 0.864 14 D CB -0.278 40.574 40.800 0.086 0.000 0.936 14 D HN 0.156 nan 8.370 nan 0.000 0.505 15 S N 2.820 118.556 115.700 0.061 0.000 2.953 15 S HA -0.110 4.360 4.470 -0.000 0.000 0.348 15 S C 1.258 175.794 174.600 -0.107 0.000 1.215 15 S CA 0.459 58.590 58.200 -0.115 0.000 1.019 15 S CB 0.581 63.508 63.200 -0.455 0.000 0.726 15 S HN 0.406 nan 8.310 nan 0.000 0.503 16 D N 3.028 123.386 120.400 -0.071 0.000 2.239 16 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 16 D C 1.597 177.876 176.300 -0.035 0.000 0.993 16 D CA 0.958 54.944 54.000 -0.023 0.000 0.874 16 D CB -0.403 40.393 40.800 -0.008 0.000 0.922 16 D HN 0.392 nan 8.370 nan 0.000 0.464 17 V N -0.398 119.411 119.914 -0.175 0.000 2.427 17 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 17 V C 1.504 177.594 176.094 -0.006 0.000 1.051 17 V CA 1.114 63.313 62.300 -0.168 0.000 1.048 17 V CB -0.606 30.969 31.823 -0.413 0.000 0.666 17 V HN 0.001 nan 8.190 nan 0.000 0.456 18 F N 0.886 120.848 119.950 0.020 0.000 2.804 18 F HA 0.319 4.846 4.527 -0.000 0.000 0.303 18 F C 1.337 177.168 175.800 0.052 0.000 1.154 18 F CA -0.597 57.425 58.000 0.037 0.000 1.401 18 F CB -0.996 38.005 39.000 0.001 0.000 1.106 18 F HN 0.060 nan 8.300 nan 0.000 0.568 19 R N 0.331 120.958 120.500 0.212 0.000 2.623 19 R HA 0.212 4.552 4.340 -0.000 0.000 0.271 19 R C -0.130 176.255 176.300 0.142 0.000 1.043 19 R CA -0.250 55.940 56.100 0.151 0.000 1.083 19 R CB 1.086 31.450 30.300 0.107 0.000 0.974 19 R HN -0.012 nan 8.270 nan 0.000 0.436 20 V N 5.915 125.899 119.914 0.116 0.000 2.432 20 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 20 V C -1.829 174.320 176.094 0.091 0.000 1.046 20 V CA -2.098 60.264 62.300 0.103 0.000 0.945 20 V CB 1.039 32.913 31.823 0.084 0.000 0.992 20 V HN 0.698 nan 8.190 nan 0.000 0.471 21 P HA 0.172 nan 4.420 nan 0.000 0.262 21 P C -2.623 174.718 177.300 0.068 0.000 1.182 21 P CA -0.681 62.469 63.100 0.083 0.000 0.761 21 P CB -0.024 31.732 31.700 0.094 0.000 0.795 22 P HA 0.289 nan 4.420 nan 0.000 0.271 22 P C 0.130 177.465 177.300 0.057 0.000 1.216 22 P CA 0.513 63.647 63.100 0.057 0.000 0.776 22 P CB 0.731 32.461 31.700 0.049 0.000 0.881 23 G N 1.343 110.186 108.800 0.072 0.000 2.453 23 G HA2 0.007 3.967 3.960 -0.000 0.000 0.665 23 G HA3 0.007 3.967 3.960 -0.000 0.000 0.665 23 G C -1.900 173.070 174.900 0.116 0.000 1.411 23 G CA -1.020 44.134 45.100 0.089 0.000 0.889 23 G HN 0.528 nan 8.290 nan 0.000 0.651 24 Y N 3.028 123.353 120.300 0.041 0.000 2.436 24 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 24 Y C 1.260 177.197 175.900 0.062 0.000 1.049 24 Y CA 0.810 58.939 58.100 0.049 0.000 1.294 24 Y CB 0.282 38.766 38.460 0.040 0.000 1.179 24 Y HN 0.984 nan 8.280 nan 0.000 0.520 25 N N 3.772 122.133 118.700 -0.565 0.000 2.726 25 N HA -0.214 4.526 4.740 -0.000 0.000 0.253 25 N C -1.298 174.136 175.510 -0.126 0.000 1.059 25 N CA 0.236 53.020 53.050 -0.443 0.000 0.701 25 N CB -0.756 37.337 38.487 -0.657 0.000 0.899 25 N HN 0.793 nan 8.380 nan 0.000 0.548 26 A N 1.994 124.786 122.820 -0.047 0.000 2.309 26 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 26 A C -1.911 175.710 177.584 0.061 0.000 1.206 26 A CA -1.071 50.978 52.037 0.019 0.000 0.850 26 A CB 0.504 19.526 19.000 0.038 0.000 1.118 26 A HN 0.256 nan 8.150 nan 0.000 0.523 27 P HA 0.016 nan 4.420 nan 0.000 0.258 27 P C -0.613 176.792 177.300 0.175 0.000 1.187 27 P CA 0.596 63.780 63.100 0.139 0.000 0.767 27 P CB 0.354 31.988 31.700 -0.110 0.000 0.770 28 Q N 1.832 121.763 119.800 0.218 0.000 2.572 28 Q HA 0.372 4.712 4.340 -0.000 0.000 0.284 28 Q C -0.214 175.911 176.000 0.209 0.000 1.091 28 Q CA -0.975 54.940 55.803 0.187 0.000 0.840 28 Q CB 0.997 29.821 28.738 0.143 0.000 1.433 28 Q HN 0.281 nan 8.270 nan 0.000 0.471 29 Q N -1.278 118.626 119.800 0.172 0.000 2.461 29 Q HA -0.142 4.198 4.340 -0.000 0.000 0.273 29 Q C -0.649 175.494 176.000 0.238 0.000 1.163 29 Q CA 0.489 56.392 55.803 0.167 0.000 0.929 29 Q CB -2.046 26.780 28.738 0.147 0.000 1.334 29 Q HN 0.480 nan 8.270 nan 0.000 0.499 30 V N 1.358 121.360 119.914 0.147 0.000 2.788 30 V HA 0.129 4.249 4.120 -0.000 0.000 0.307 30 V C 0.357 176.493 176.094 0.070 0.000 1.069 30 V CA 1.168 63.488 62.300 0.033 0.000 1.173 30 V CB 0.195 31.794 31.823 -0.373 0.000 0.925 30 V HN 0.491 nan 8.190 nan 0.000 0.492 31 H N 2.626 121.651 119.070 -0.075 0.000 3.151 31 H HA 0.692 5.248 4.556 0.000 0.000 0.333 31 H C -0.967 174.381 175.328 0.034 0.000 1.093 31 H CA -1.038 54.998 56.048 -0.020 0.000 1.342 31 H CB 0.824 30.646 29.762 0.101 0.000 1.983 31 H HN 0.646 nan 8.280 nan 0.000 0.503 32 I N 0.356 120.972 120.570 0.077 0.000 3.023 32 I HA 0.948 5.118 4.170 -0.000 0.000 0.312 32 I C -1.153 175.030 176.117 0.110 0.000 1.056 32 I CA -0.785 60.506 61.300 -0.016 0.000 1.033 32 I CB 2.634 40.547 38.000 -0.146 0.000 1.233 32 I HN 0.746 nan 8.210 nan 0.000 0.462 33 T N 0.885 115.454 114.554 0.025 0.000 2.769 33 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 33 T C -1.084 173.590 174.700 -0.045 0.000 1.400 33 T CA -0.626 61.513 62.100 0.066 0.000 1.007 33 T CB 1.481 70.456 68.868 0.178 0.000 1.392 33 T HN 0.773 nan 8.240 nan 0.000 0.500 34 Q N 0.136 119.930 119.800 -0.010 0.000 2.311 34 Q HA 0.413 4.753 4.340 -0.000 0.000 0.272 34 Q C 1.030 176.982 176.000 -0.080 0.000 1.012 34 Q CA 0.244 56.014 55.803 -0.054 0.000 0.891 34 Q CB 0.376 29.120 28.738 0.010 0.000 1.201 34 Q HN 0.946 nan 8.270 nan 0.000 0.391 35 G N 3.246 111.964 108.800 -0.137 0.000 2.887 35 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.211 35 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.211 35 G C -0.238 174.586 174.900 -0.127 0.000 1.152 35 G CA 0.460 45.472 45.100 -0.147 0.000 0.769 35 G HN 0.799 nan 8.290 nan 0.000 0.541 36 D N -1.175 119.166 120.400 -0.098 0.000 2.801 36 D HA 0.265 4.905 4.640 -0.000 0.000 0.277 36 D C 0.985 177.268 176.300 -0.028 0.000 1.125 36 D CA -0.913 53.043 54.000 -0.073 0.000 1.102 36 D CB 0.485 41.238 40.800 -0.077 0.000 1.400 36 D HN -0.167 nan 8.370 nan 0.000 0.601 37 L N -0.176 121.042 121.223 -0.008 0.000 2.209 37 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 37 L C 1.487 178.369 176.870 0.019 0.000 1.094 37 L CA 1.460 56.311 54.840 0.018 0.000 0.790 37 L CB 0.075 42.152 42.059 0.031 0.000 0.932 37 L HN 0.526 nan 8.230 nan 0.000 0.447 38 V N -4.222 115.713 119.914 0.034 0.000 3.477 38 V HA 0.653 4.773 4.120 -0.000 0.000 0.297 38 V C 1.064 177.238 176.094 0.133 0.000 1.433 38 V CA 0.402 62.755 62.300 0.089 0.000 1.052 38 V CB 0.087 31.997 31.823 0.144 0.000 0.895 38 V HN 0.401 nan 8.190 nan 0.000 0.438 39 G N 2.277 111.095 108.800 0.029 0.000 2.229 39 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.189 39 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.189 39 G C 0.681 175.477 174.900 -0.174 0.000 1.000 39 G CA -0.022 45.076 45.100 -0.004 0.000 0.663 39 G HN 0.796 nan 8.290 nan 0.000 0.493 40 R N 0.003 120.340 120.500 -0.271 0.000 3.179 40 R HA 0.750 5.090 4.340 -0.000 0.000 0.317 40 R C 0.106 176.263 176.300 -0.237 0.000 1.331 40 R CA 0.448 56.345 56.100 -0.337 0.000 1.184 40 R CB 0.429 30.439 30.300 -0.483 0.000 1.408 40 R HN 1.195 nan 8.270 nan 0.000 0.598 41 A N 1.340 124.023 122.820 -0.229 0.000 2.577 41 A HA 0.666 4.985 4.320 -0.000 0.000 0.297 41 A C -1.222 176.182 177.584 -0.300 0.000 1.060 41 A CA -0.858 51.031 52.037 -0.247 0.000 0.697 41 A CB 1.871 20.761 19.000 -0.185 0.000 1.281 41 A HN 0.205 nan 8.150 nan 0.000 0.402 42 M N 1.602 120.972 119.600 -0.384 0.000 2.572 42 M HA 0.562 5.042 4.480 -0.000 0.000 0.299 42 M C -1.183 174.911 176.300 -0.343 0.000 1.205 42 M CA -0.435 54.590 55.300 -0.458 0.000 0.876 42 M CB 1.709 33.794 32.600 -0.857 0.000 1.728 42 M HN 0.635 nan 8.290 nan 0.000 0.458 43 I N 3.865 124.273 120.570 -0.270 0.000 2.382 43 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 43 I C -0.581 175.415 176.117 -0.201 0.000 1.002 43 I CA -0.680 60.508 61.300 -0.188 0.000 1.135 43 I CB 1.269 39.201 38.000 -0.113 0.000 1.288 43 I HN 0.384 nan 8.210 nan 0.000 0.448 44 I N 5.145 125.601 120.570 -0.191 0.000 2.331 44 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 44 I C 0.104 176.218 176.117 -0.005 0.000 0.998 44 I CA -0.178 61.016 61.300 -0.178 0.000 1.267 44 I CB 1.034 38.886 38.000 -0.248 0.000 1.386 44 I HN 0.435 nan 8.210 nan 0.000 0.476 45 S N 6.542 122.147 115.700 -0.158 0.000 2.538 45 S HA 0.750 5.220 4.470 -0.000 0.000 0.288 45 S C -0.919 173.595 174.600 -0.143 0.000 1.108 45 S CA -0.715 57.259 58.200 -0.377 0.000 0.971 45 S CB 1.967 64.657 63.200 -0.849 0.000 1.041 45 S HN 0.722 nan 8.310 nan 0.000 0.483 46 W N 0.586 121.699 121.300 -0.311 0.000 3.003 46 W HA 0.863 5.523 4.660 -0.000 0.000 0.362 46 W C -2.286 174.219 176.519 -0.023 0.000 1.213 46 W CA -1.100 56.172 57.345 -0.122 0.000 1.157 46 W CB 0.494 29.898 29.460 -0.093 0.000 1.493 46 W HN 0.420 nan 8.180 nan 0.000 0.589 47 V N 1.867 121.901 119.914 0.200 0.000 2.709 47 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 47 V C -0.360 175.883 176.094 0.248 0.000 1.062 47 V CA -0.682 61.687 62.300 0.114 0.000 0.901 47 V CB 1.832 33.685 31.823 0.050 0.000 1.003 47 V HN 0.668 nan 8.190 nan 0.000 0.425 48 T N 2.057 116.779 114.554 0.280 0.000 2.829 48 T HA 0.585 4.935 4.350 -0.000 0.000 0.280 48 T C 0.390 175.194 174.700 0.174 0.000 0.999 48 T CA -0.769 61.493 62.100 0.271 0.000 0.983 48 T CB 1.856 70.949 68.868 0.376 0.000 0.968 48 T HN 0.378 nan 8.240 nan 0.000 0.446 49 M N 0.932 120.574 119.600 0.069 0.000 2.491 49 M HA 0.138 4.618 4.480 -0.000 0.000 0.259 49 M C 0.808 177.127 176.300 0.032 0.000 1.163 49 M CA 0.345 55.625 55.300 -0.034 0.000 1.109 49 M CB -0.386 32.186 32.600 -0.047 0.000 1.353 49 M HN 0.647 nan 8.290 nan 0.000 0.500 50 D N 1.850 122.261 120.400 0.019 0.000 2.120 50 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 50 D C 0.356 176.768 176.300 0.187 0.000 0.972 50 D CA 1.054 55.050 54.000 -0.008 0.000 0.837 50 D CB 0.421 40.939 40.800 -0.469 0.000 0.989 50 D HN 0.535 nan 8.370 nan 0.000 0.469 51 E N -1.802 118.508 120.200 0.184 0.000 2.407 51 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 51 E C -2.594 173.900 176.600 -0.176 0.000 1.012 51 E CA -1.484 54.951 56.400 0.058 0.000 0.800 51 E CB 1.881 31.611 29.700 0.050 0.000 1.276 51 E HN -0.354 nan 8.360 nan 0.000 0.452 52 P HA -0.261 nan 4.420 nan 0.000 0.219 52 P C 0.671 177.964 177.300 -0.011 0.000 1.159 52 P CA 3.117 65.757 63.100 -0.767 0.000 0.944 52 P CB -0.246 31.054 31.700 -0.668 0.000 0.792 53 G N -2.201 106.606 108.800 0.011 0.000 2.828 53 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.463 53 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.463 53 G C -0.278 174.726 174.900 0.173 0.000 1.394 53 G CA -0.255 44.919 45.100 0.123 0.000 0.862 53 G HN 0.420 nan 8.290 nan 0.000 0.540 54 S N -0.969 114.828 115.700 0.162 0.000 2.480 54 S HA 0.619 5.089 4.470 -0.000 0.000 0.286 54 S C 1.114 175.886 174.600 0.286 0.000 1.180 54 S CA 0.489 58.797 58.200 0.179 0.000 1.075 54 S CB 1.159 64.437 63.200 0.131 0.000 0.996 54 S HN 1.329 nan 8.310 nan 0.000 0.487 55 S N 3.499 119.389 115.700 0.317 0.000 2.679 55 S HA 0.351 4.821 4.470 -0.000 0.000 0.233 55 S C 0.547 175.382 174.600 0.392 0.000 0.951 55 S CA -0.244 58.205 58.200 0.416 0.000 0.973 55 S CB -0.336 63.019 63.200 0.259 0.000 0.778 55 S HN 0.836 nan 8.310 nan 0.000 0.477 56 A N 1.145 124.140 122.820 0.291 0.000 2.286 56 A HA 0.700 5.020 4.320 -0.000 0.000 0.286 56 A C -0.212 177.492 177.584 0.201 0.000 1.097 56 A CA -0.376 51.793 52.037 0.220 0.000 0.821 56 A CB 0.640 19.732 19.000 0.155 0.000 1.076 56 A HN 0.236 nan 8.150 nan 0.000 0.490 57 V N 2.050 122.079 119.914 0.191 0.000 2.638 57 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 57 V C 0.029 176.296 176.094 0.289 0.000 1.052 57 V CA -0.669 61.727 62.300 0.161 0.000 0.885 57 V CB 1.664 33.562 31.823 0.124 0.000 0.999 57 V HN 0.938 nan 8.190 nan 0.000 0.424 58 R N 3.471 124.155 120.500 0.307 0.000 2.294 58 R HA 0.624 4.964 4.340 -0.000 0.000 0.319 58 R C -1.579 175.066 176.300 0.575 0.000 0.984 58 R CA -0.382 55.954 56.100 0.392 0.000 0.861 58 R CB 1.477 31.977 30.300 0.333 0.000 1.104 58 R HN 0.818 nan 8.270 nan 0.000 0.451 59 Y N 1.439 121.989 120.300 0.417 0.000 2.597 59 Y HA 0.724 5.274 4.550 0.000 0.000 0.340 59 Y C -1.688 174.559 175.900 0.579 0.000 1.097 59 Y CA -1.642 56.674 58.100 0.360 0.000 1.037 59 Y CB 1.005 39.596 38.460 0.219 0.000 1.305 59 Y HN 0.704 nan 8.280 nan 0.000 0.463 60 W N 0.782 122.282 121.300 0.333 0.000 3.153 60 W HA 0.727 5.387 4.660 0.000 0.000 0.316 60 W C -1.727 174.944 176.519 0.252 0.000 1.255 60 W CA -1.040 56.428 57.345 0.204 0.000 1.192 60 W CB 0.596 30.099 29.460 0.072 0.000 1.400 60 W HN 0.846 nan 8.180 nan 0.000 0.568 61 S N -0.057 115.760 115.700 0.195 0.000 2.632 61 S HA 0.231 4.701 4.470 -0.000 0.000 0.271 61 S C 0.653 175.269 174.600 0.026 0.000 1.260 61 S CA 0.215 58.233 58.200 -0.302 0.000 1.010 61 S CB 1.976 64.937 63.200 -0.398 0.000 0.965 61 S HN 0.800 nan 8.310 nan 0.000 0.534 62 E N 1.813 121.962 120.200 -0.084 0.000 2.058 62 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 62 E C 1.799 178.472 176.600 0.121 0.000 0.997 62 E CA 1.906 58.381 56.400 0.125 0.000 0.801 62 E CB -0.194 29.527 29.700 0.035 0.000 0.746 62 E HN 0.852 nan 8.360 nan 0.000 0.450 63 K N 0.693 121.114 120.400 0.035 0.000 1.963 63 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 63 K C 1.254 177.891 176.600 0.061 0.000 1.045 63 K CA 1.508 57.818 56.287 0.039 0.000 0.954 63 K CB -0.601 31.906 32.500 0.012 0.000 0.732 63 K HN -0.013 nan 8.250 nan 0.000 0.442 64 N N 1.311 120.048 118.700 0.062 0.000 2.555 64 N HA 0.033 4.773 4.740 -0.000 0.000 0.244 64 N C 0.037 175.623 175.510 0.125 0.000 1.114 64 N CA -0.179 52.915 53.050 0.074 0.000 0.963 64 N CB 0.935 39.463 38.487 0.069 0.000 1.276 64 N HN 0.490 nan 8.380 nan 0.000 0.510 65 G N 2.724 111.590 108.800 0.109 0.000 3.229 65 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 65 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 65 G C 0.685 175.573 174.900 -0.019 0.000 1.256 65 G CA -0.320 44.840 45.100 0.100 0.000 1.042 65 G HN 0.610 nan 8.290 nan 0.000 0.497 66 R N 1.057 121.586 120.500 0.048 0.000 2.343 66 R HA 0.151 4.490 4.340 -0.000 0.000 0.326 66 R C -0.057 176.254 176.300 0.019 0.000 1.055 66 R CA -0.174 55.925 56.100 -0.000 0.000 0.961 66 R CB 0.155 30.467 30.300 0.021 0.000 0.978 66 R HN 0.111 nan 8.270 nan 0.000 0.443 67 K N 4.589 124.943 120.400 -0.077 0.000 2.339 67 K HA 0.159 4.479 4.320 -0.000 0.000 0.286 67 K C -0.157 176.399 176.600 -0.074 0.000 1.050 67 K CA 0.001 56.264 56.287 -0.040 0.000 0.956 67 K CB 1.169 33.543 32.500 -0.210 0.000 0.990 67 K HN 0.446 nan 8.250 nan 0.000 0.475 68 R N 2.003 122.392 120.500 -0.185 0.000 2.892 68 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 68 R C -0.502 175.718 176.300 -0.133 0.000 1.025 68 R CA -0.758 55.194 56.100 -0.248 0.000 0.982 68 R CB 1.535 31.564 30.300 -0.453 0.000 1.185 68 R HN 0.458 nan 8.270 nan 0.000 0.484 69 I N 0.871 121.470 120.570 0.047 0.000 2.545 69 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 69 I C -0.756 175.517 176.117 0.260 0.000 1.040 69 I CA -0.804 60.607 61.300 0.185 0.000 1.068 69 I CB 2.164 40.239 38.000 0.125 0.000 1.251 69 I HN 0.642 nan 8.210 nan 0.000 0.424 70 A N 6.300 129.303 122.820 0.305 0.000 2.342 70 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 70 A C -0.845 176.838 177.584 0.164 0.000 1.125 70 A CA -0.649 51.519 52.037 0.218 0.000 0.785 70 A CB 1.501 20.601 19.000 0.167 0.000 1.221 70 A HN 0.508 nan 8.150 nan 0.000 0.463 71 K N 1.387 121.860 120.400 0.122 0.000 2.206 71 K HA 0.614 4.934 4.320 -0.000 0.000 0.264 71 K C 0.379 177.036 176.600 0.095 0.000 0.967 71 K CA 0.038 56.395 56.287 0.117 0.000 0.844 71 K CB 1.689 34.244 32.500 0.091 0.000 1.099 71 K HN 0.922 nan 8.250 nan 0.000 0.441 72 G N 1.883 110.752 108.800 0.116 0.000 2.890 72 G HA2 0.389 4.349 3.960 -0.000 0.000 0.189 72 G HA3 0.389 4.349 3.960 -0.000 0.000 0.189 72 G C -0.806 174.115 174.900 0.035 0.000 1.342 72 G CA -0.040 45.101 45.100 0.068 0.000 1.026 72 G HN 0.374 nan 8.290 nan 0.000 0.579 73 K N -0.329 120.066 120.400 -0.008 0.000 2.477 73 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 73 K C -1.407 175.121 176.600 -0.119 0.000 0.952 73 K CA -0.689 55.578 56.287 -0.033 0.000 0.826 73 K CB 2.130 34.620 32.500 -0.017 0.000 1.331 73 K HN 0.479 nan 8.250 nan 0.000 0.437 74 M N 2.128 121.638 119.600 -0.151 0.000 2.465 74 M HA 0.411 4.891 4.480 -0.000 0.000 0.316 74 M C -1.147 175.047 176.300 -0.178 0.000 1.121 74 M CA -0.193 54.914 55.300 -0.321 0.000 0.934 74 M CB 1.674 34.022 32.600 -0.419 0.000 1.692 74 M HN 0.681 nan 8.290 nan 0.000 0.444 75 S N 2.230 117.827 115.700 -0.172 0.000 2.651 75 S HA 0.950 5.420 4.470 -0.000 0.000 0.279 75 S C -0.723 173.875 174.600 -0.003 0.000 1.148 75 S CA -0.588 57.608 58.200 -0.006 0.000 0.837 75 S CB 2.024 65.299 63.200 0.124 0.000 1.138 75 S HN 0.845 nan 8.310 nan 0.000 0.478 76 T N -1.221 113.354 114.554 0.035 0.000 2.868 76 T HA 0.770 5.120 4.350 -0.000 0.000 0.306 76 T C -1.368 173.254 174.700 -0.129 0.000 1.224 76 T CA -0.822 61.230 62.100 -0.080 0.000 1.012 76 T CB 1.199 70.005 68.868 -0.103 0.000 1.221 76 T HN 1.403 nan 8.240 nan 0.000 0.499 77 Y N -1.008 119.043 120.300 -0.415 0.000 2.615 77 Y HA 0.851 5.401 4.550 -0.000 0.000 0.341 77 Y C -1.018 174.721 175.900 -0.268 0.000 1.089 77 Y CA -1.502 56.292 58.100 -0.511 0.000 1.049 77 Y CB 1.588 39.376 38.460 -1.120 0.000 1.296 77 Y HN 0.796 nan 8.280 nan 0.000 0.470 78 R N 1.521 121.975 120.500 -0.077 0.000 2.637 78 R HA 0.400 4.740 4.340 -0.000 0.000 0.291 78 R C -0.876 175.567 176.300 0.238 0.000 0.963 78 R CA -0.685 55.362 56.100 -0.089 0.000 0.901 78 R CB 1.872 32.117 30.300 -0.092 0.000 1.160 78 R HN 0.822 nan 8.270 nan 0.000 0.457 79 F N 1.534 121.620 119.950 0.227 0.000 2.304 79 F HA 0.181 4.708 4.527 -0.000 0.000 0.267 79 F C 0.923 176.881 175.800 0.263 0.000 1.062 79 F CA 0.671 58.865 58.000 0.324 0.000 1.112 79 F CB -0.072 39.153 39.000 0.375 0.000 1.118 79 F HN 0.484 nan 8.300 nan 0.000 0.575 80 F N 1.058 120.980 119.950 -0.046 0.000 2.083 80 F HA 0.205 4.732 4.527 0.000 0.000 0.225 80 F C 1.204 176.982 175.800 -0.036 0.000 1.146 80 F CA 0.330 58.216 58.000 -0.189 0.000 1.267 80 F CB -0.836 38.070 39.000 -0.156 0.000 1.684 80 F HN 0.037 nan 8.300 nan 0.000 0.436 81 N N 0.038 118.606 118.700 -0.220 0.000 2.276 81 N HA 0.031 4.771 4.740 -0.000 0.000 0.212 81 N C -0.699 174.814 175.510 0.006 0.000 1.127 81 N CA -0.169 52.711 53.050 -0.283 0.000 0.834 81 N CB -0.864 37.428 38.487 -0.324 0.000 1.014 81 N HN 0.440 nan 8.380 nan 0.000 0.491 82 Y N 0.854 121.160 120.300 0.010 0.000 2.403 82 Y HA 0.616 5.166 4.550 0.000 0.000 0.323 82 Y C -0.637 175.180 175.900 -0.138 0.000 1.226 82 Y CA -0.886 57.209 58.100 -0.008 0.000 1.235 82 Y CB 1.595 40.125 38.460 0.116 0.000 1.248 82 Y HN -0.006 nan 8.280 nan 0.000 0.489 83 S N 2.706 117.687 115.700 -1.198 0.000 2.720 83 S HA 0.305 4.775 4.470 -0.000 0.000 0.278 83 S C -0.954 172.822 174.600 -1.373 0.000 1.172 83 S CA -0.921 56.679 58.200 -1.000 0.000 1.019 83 S CB 0.877 63.733 63.200 -0.573 0.000 1.049 83 S HN 0.855 nan 8.310 nan 0.000 0.483 84 S N 2.548 117.537 115.700 -1.185 0.000 2.606 84 S HA 0.656 5.126 4.470 -0.000 0.000 0.257 84 S C 0.877 175.041 174.600 -0.726 0.000 1.327 84 S CA -0.172 57.506 58.200 -0.871 0.000 0.984 84 S CB 0.231 62.978 63.200 -0.755 0.000 0.941 84 S HN 0.875 nan 8.310 nan 0.000 0.576 85 G N -0.668 107.794 108.800 -0.565 0.000 2.543 85 G HA2 0.546 4.506 3.960 -0.000 0.000 0.267 85 G HA3 0.546 4.506 3.960 -0.000 0.000 0.267 85 G C -1.022 173.386 174.900 -0.820 0.000 1.406 85 G CA -1.057 43.592 45.100 -0.751 0.000 1.048 85 G HN 0.562 nan 8.290 nan 0.000 0.548 86 F N 0.354 120.219 119.950 -0.141 0.000 2.390 86 F HA 0.430 4.957 4.527 0.000 0.000 0.361 86 F C 0.677 176.258 175.800 -0.365 0.000 1.124 86 F CA -0.616 57.236 58.000 -0.248 0.000 1.149 86 F CB 0.739 39.622 39.000 -0.196 0.000 1.160 86 F HN -0.009 nan 8.300 nan 0.000 0.501 87 I N 4.044 124.412 120.570 -0.336 0.000 2.428 87 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 87 I C -0.442 175.188 176.117 -0.811 0.000 1.019 87 I CA -0.408 60.619 61.300 -0.454 0.000 1.351 87 I CB 0.813 38.622 38.000 -0.319 0.000 1.412 87 I HN 0.536 nan 8.210 nan 0.000 0.513 88 H N 3.856 122.330 119.070 -0.994 0.000 2.637 88 H HA 0.570 5.126 4.556 -0.000 0.000 0.363 88 H C -0.970 173.611 175.328 -1.245 0.000 1.131 88 H CA -0.638 54.713 56.048 -1.161 0.000 1.183 88 H CB 1.414 30.029 29.762 -1.911 0.000 1.637 88 H HN 0.420 nan 8.280 nan 0.000 0.531 89 H N 1.653 120.421 119.070 -0.503 0.000 3.108 89 H HA 0.341 4.897 4.556 -0.000 0.000 0.329 89 H C -0.865 174.349 175.328 -0.190 0.000 0.978 89 H CA -0.491 55.325 56.048 -0.386 0.000 1.413 89 H CB 1.692 31.189 29.762 -0.441 0.000 1.670 89 H HN 0.591 nan 8.280 nan 0.000 0.512 90 T N 2.489 117.064 114.554 0.034 0.000 2.863 90 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 90 T C 0.107 174.794 174.700 -0.021 0.000 1.009 90 T CA -0.618 61.517 62.100 0.058 0.000 0.989 90 T CB 1.696 70.676 68.868 0.186 0.000 1.004 90 T HN 0.396 nan 8.240 nan 0.000 0.455 91 T N 3.261 117.781 114.554 -0.057 0.000 2.809 91 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 91 T C 0.258 174.861 174.700 -0.161 0.000 1.015 91 T CA -0.503 61.522 62.100 -0.126 0.000 0.954 91 T CB 0.141 68.938 68.868 -0.118 0.000 0.950 91 T HN 0.415 nan 8.240 nan 0.000 0.450 92 I N 4.501 124.910 120.570 -0.268 0.000 2.474 92 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 92 I C 0.834 176.766 176.117 -0.309 0.000 1.048 92 I CA -0.612 60.461 61.300 -0.379 0.000 1.383 92 I CB 0.696 38.294 38.000 -0.671 0.000 1.412 92 I HN 0.583 nan 8.210 nan 0.000 0.531 93 R N 4.094 124.463 120.500 -0.219 0.000 2.885 93 R HA 0.547 4.887 4.340 -0.000 0.000 0.260 93 R C -0.746 175.494 176.300 -0.101 0.000 1.107 93 R CA -1.065 54.939 56.100 -0.160 0.000 0.978 93 R CB 0.780 31.016 30.300 -0.107 0.000 1.227 93 R HN 0.325 nan 8.270 nan 0.000 0.473 94 K N 0.671 121.019 120.400 -0.086 0.000 3.096 94 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 94 K C -0.411 176.176 176.600 -0.021 0.000 1.043 94 K CA 0.647 56.911 56.287 -0.038 0.000 0.758 94 K CB -1.734 30.778 32.500 0.020 0.000 1.260 94 K HN 0.508 nan 8.250 nan 0.000 0.481 95 L N 0.485 121.646 121.223 -0.105 0.000 2.466 95 L HA 0.192 4.532 4.340 -0.000 0.000 0.257 95 L C 0.997 177.880 176.870 0.022 0.000 1.189 95 L CA -0.288 54.510 54.840 -0.069 0.000 0.813 95 L CB 0.363 42.277 42.059 -0.242 0.000 1.118 95 L HN 0.014 nan 8.230 nan 0.000 0.471 96 K N 0.247 120.796 120.400 0.248 0.000 2.118 96 K HA 0.328 4.648 4.320 -0.000 0.000 0.267 96 K C -1.066 175.663 176.600 0.215 0.000 0.991 96 K CA -0.409 56.005 56.287 0.213 0.000 0.916 96 K CB 0.822 33.478 32.500 0.259 0.000 1.041 96 K HN 0.171 nan 8.250 nan 0.000 0.455 97 Y N 1.434 121.837 120.300 0.173 0.000 2.379 97 Y HA -0.050 4.500 4.550 -0.000 0.000 0.337 97 Y C 0.776 176.771 175.900 0.157 0.000 1.238 97 Y CA 0.256 58.450 58.100 0.157 0.000 1.405 97 Y CB 0.414 38.942 38.460 0.113 0.000 1.310 97 Y HN 0.760 nan 8.280 nan 0.000 0.569 98 N N 0.814 119.729 118.700 0.359 0.000 2.614 98 N HA -0.201 4.539 4.740 -0.000 0.000 0.276 98 N C -1.734 173.880 175.510 0.173 0.000 1.119 98 N CA 1.100 54.294 53.050 0.241 0.000 0.742 98 N CB -0.531 38.069 38.487 0.189 0.000 0.900 98 N HN 0.665 nan 8.380 nan 0.000 0.549 99 T N 1.441 116.101 114.554 0.178 0.000 3.041 99 T HA 0.234 4.584 4.350 -0.000 0.000 0.321 99 T C -0.606 174.056 174.700 -0.063 0.000 1.184 99 T CA -0.812 61.296 62.100 0.013 0.000 1.050 99 T CB 1.665 70.499 68.868 -0.057 0.000 1.159 99 T HN 0.315 nan 8.240 nan 0.000 0.469 100 K N 1.907 122.169 120.400 -0.229 0.000 2.249 100 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 100 K C -1.402 174.812 176.600 -0.644 0.000 1.033 100 K CA -0.281 55.807 56.287 -0.331 0.000 0.946 100 K CB 0.489 32.787 32.500 -0.337 0.000 1.005 100 K HN 0.553 nan 8.250 nan 0.000 0.469 101 Y N 2.273 122.162 120.300 -0.686 0.000 2.499 101 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 101 Y C -1.084 174.206 175.900 -1.016 0.000 0.987 101 Y CA -0.609 57.004 58.100 -0.811 0.000 1.044 101 Y CB 1.526 39.337 38.460 -1.081 0.000 1.245 101 Y HN 0.452 nan 8.280 nan 0.000 0.461 102 Y N 2.898 122.800 120.300 -0.664 0.000 2.364 102 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 102 Y C -0.935 174.497 175.900 -0.781 0.000 0.975 102 Y CA -1.306 56.244 58.100 -0.917 0.000 1.089 102 Y CB 1.250 38.775 38.460 -1.559 0.000 1.192 102 Y HN 0.479 nan 8.280 nan 0.000 0.454 103 Y N -0.315 119.838 120.300 -0.246 0.000 2.477 103 Y HA 0.785 5.335 4.550 -0.000 0.000 0.347 103 Y C -1.124 174.822 175.900 0.077 0.000 0.981 103 Y CA -1.450 56.637 58.100 -0.022 0.000 1.033 103 Y CB 1.455 39.985 38.460 0.117 0.000 1.245 103 Y HN 0.537 nan 8.280 nan 0.000 0.455 104 E N 2.587 122.961 120.200 0.289 0.000 2.227 104 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 104 E C -1.615 175.062 176.600 0.129 0.000 0.907 104 E CA -1.344 55.160 56.400 0.173 0.000 0.786 104 E CB 3.146 32.972 29.700 0.210 0.000 1.191 104 E HN 0.556 nan 8.360 nan 0.000 0.411 105 V N 1.032 120.929 119.914 -0.028 0.000 2.686 105 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 105 V C 0.023 175.919 176.094 -0.330 0.000 1.065 105 V CA 0.373 62.452 62.300 -0.368 0.000 0.894 105 V CB 1.812 33.230 31.823 -0.676 0.000 1.004 105 V HN 0.926 nan 8.190 nan 0.000 0.424 106 G N 4.716 113.337 108.800 -0.298 0.000 2.427 106 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 106 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 106 G C 0.299 175.179 174.900 -0.034 0.000 1.086 106 G CA 0.138 45.162 45.100 -0.127 0.000 0.818 106 G HN 0.738 nan 8.290 nan 0.000 0.490 107 L N -1.014 120.204 121.223 -0.009 0.000 2.131 107 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 107 L C 3.075 179.968 176.870 0.038 0.000 1.092 107 L CA 1.743 56.597 54.840 0.025 0.000 0.759 107 L CB -0.439 41.647 42.059 0.045 0.000 0.903 107 L HN 0.367 nan 8.230 nan 0.000 0.435 108 R N -0.001 120.530 120.500 0.052 0.000 2.062 108 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 108 R C 1.536 177.883 176.300 0.078 0.000 1.128 108 R CA 1.772 57.911 56.100 0.065 0.000 0.960 108 R CB 0.012 30.359 30.300 0.077 0.000 0.855 108 R HN 0.472 nan 8.270 nan 0.000 0.432 109 N N -1.488 117.263 118.700 0.086 0.000 3.048 109 N HA -0.021 4.719 4.740 -0.000 0.000 0.225 109 N C -0.355 175.204 175.510 0.083 0.000 1.103 109 N CA 0.513 53.635 53.050 0.119 0.000 1.182 109 N CB 0.497 39.124 38.487 0.234 0.000 1.553 109 N HN 0.006 nan 8.380 nan 0.000 0.584 110 T N -0.045 114.547 114.554 0.064 0.000 2.801 110 T HA 0.457 4.807 4.350 -0.000 0.000 0.306 110 T C -0.542 174.160 174.700 0.003 0.000 1.020 110 T CA -0.699 61.423 62.100 0.038 0.000 0.948 110 T CB 0.753 69.650 68.868 0.049 0.000 0.962 110 T HN -0.074 nan 8.240 nan 0.000 0.465 111 T N 4.923 119.472 114.554 -0.008 0.000 2.869 111 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 111 T C 0.282 174.946 174.700 -0.061 0.000 0.987 111 T CA -0.575 61.506 62.100 -0.031 0.000 1.109 111 T CB 0.437 69.297 68.868 -0.012 0.000 0.932 111 T HN 0.569 nan 8.240 nan 0.000 0.518 112 R N 1.686 122.131 120.500 -0.092 0.000 2.599 112 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 112 R C -0.262 175.844 176.300 -0.324 0.000 0.963 112 R CA -0.892 55.083 56.100 -0.210 0.000 0.883 112 R CB 2.287 32.487 30.300 -0.167 0.000 1.171 112 R HN 0.477 nan 8.270 nan 0.000 0.450 113 R N 2.726 122.927 120.500 -0.499 0.000 2.474 113 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 113 R C -1.162 174.623 176.300 -0.859 0.000 0.980 113 R CA -0.126 55.702 56.100 -0.453 0.000 0.934 113 R CB 0.728 30.903 30.300 -0.209 0.000 1.101 113 R HN 0.425 nan 8.270 nan 0.000 0.469 114 F N -0.022 119.631 119.950 -0.496 0.000 2.754 114 F HA 0.501 5.028 4.527 -0.000 0.000 0.320 114 F C -0.429 175.086 175.800 -0.475 0.000 1.156 114 F CA -0.668 56.986 58.000 -0.578 0.000 0.950 114 F CB 2.237 40.529 39.000 -1.180 0.000 1.388 114 F HN 0.617 nan 8.300 nan 0.000 0.485 115 S N 0.478 116.170 115.700 -0.013 0.000 2.537 115 S HA 0.870 5.340 4.470 -0.000 0.000 0.270 115 S C -1.533 173.140 174.600 0.122 0.000 1.142 115 S CA -0.767 57.328 58.200 -0.174 0.000 0.870 115 S CB 2.226 65.175 63.200 -0.418 0.000 1.112 115 S HN 0.853 nan 8.310 nan 0.000 0.466 116 F N -0.763 119.266 119.950 0.131 0.000 2.662 116 F HA 0.855 5.382 4.527 -0.000 0.000 0.312 116 F C -1.745 174.140 175.800 0.141 0.000 1.113 116 F CA -1.663 56.447 58.000 0.183 0.000 0.951 116 F CB 0.828 39.957 39.000 0.215 0.000 1.344 116 F HN 0.589 nan 8.300 nan 0.000 0.462 117 I N 2.051 122.892 120.570 0.452 0.000 2.436 117 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 117 I C -0.176 176.206 176.117 0.442 0.000 1.010 117 I CA -0.936 60.568 61.300 0.341 0.000 1.098 117 I CB 2.397 40.508 38.000 0.184 0.000 1.266 117 I HN 0.848 nan 8.210 nan 0.000 0.434 118 T N 4.493 119.332 114.554 0.475 0.000 2.932 118 T HA 0.243 4.593 4.350 -0.000 0.000 0.312 118 T C -2.220 172.672 174.700 0.320 0.000 1.071 118 T CA -1.014 61.303 62.100 0.362 0.000 1.128 118 T CB 0.630 69.701 68.868 0.338 0.000 0.984 118 T HN 0.353 nan 8.240 nan 0.000 0.549 119 P HA 0.386 nan 4.420 nan 0.000 0.282 119 P C -2.701 174.820 177.300 0.368 0.000 1.287 119 P CA -1.989 61.311 63.100 0.334 0.000 0.792 119 P CB -0.101 31.710 31.700 0.185 0.000 1.163 120 P HA 0.118 nan 4.420 nan 0.000 0.274 120 P C -0.243 177.047 177.300 -0.016 0.000 1.246 120 P CA -0.111 63.083 63.100 0.156 0.000 0.795 120 P CB 0.401 32.179 31.700 0.129 0.000 1.006 121 Q N 0.430 119.978 119.800 -0.421 0.000 2.337 121 Q HA 0.090 4.430 4.340 -0.000 0.000 0.270 121 Q C -0.375 175.441 176.000 -0.308 0.000 1.002 121 Q CA 0.003 55.265 55.803 -0.901 0.000 0.888 121 Q CB -0.031 28.174 28.738 -0.889 0.000 1.222 121 Q HN 0.368 nan 8.270 nan 0.000 0.400 122 T N 2.721 117.164 114.554 -0.184 0.000 2.867 122 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 122 T C 0.127 174.811 174.700 -0.026 0.000 1.025 122 T CA 0.556 62.637 62.100 -0.031 0.000 1.146 122 T CB 0.205 69.084 68.868 0.020 0.000 1.024 122 T HN 0.745 nan 8.240 nan 0.000 0.519 123 G N 1.222 110.037 108.800 0.025 0.000 2.646 123 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 123 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 123 G C 0.117 175.046 174.900 0.048 0.000 1.445 123 G CA -0.823 44.291 45.100 0.024 0.000 0.814 123 G HN 0.543 nan 8.290 nan 0.000 0.495 124 L N -0.059 121.165 121.223 0.002 0.000 2.017 124 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 124 L C 1.344 178.183 176.870 -0.052 0.000 1.073 124 L CA 1.925 56.727 54.840 -0.064 0.000 0.745 124 L CB -0.074 41.892 42.059 -0.154 0.000 0.894 124 L HN 0.575 nan 8.230 nan 0.000 0.432 125 D N -0.852 119.538 120.400 -0.017 0.000 2.559 125 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 125 D C -0.285 176.077 176.300 0.103 0.000 1.226 125 D CA 0.024 54.047 54.000 0.039 0.000 0.830 125 D CB 0.730 41.525 40.800 -0.009 0.000 1.028 125 D HN 0.022 nan 8.370 nan 0.000 0.492 126 V N 4.123 124.114 119.914 0.129 0.000 2.427 126 V HA 0.167 4.287 4.120 -0.000 0.000 0.268 126 V C -1.798 174.427 176.094 0.220 0.000 1.046 126 V CA -1.089 61.298 62.300 0.146 0.000 0.970 126 V CB 1.016 32.912 31.823 0.121 0.000 1.001 126 V HN 0.041 nan 8.190 nan 0.000 0.476 127 P HA 0.400 nan 4.420 nan 0.000 0.281 127 P C -1.387 176.065 177.300 0.253 0.000 1.249 127 P CA -0.317 62.908 63.100 0.208 0.000 0.810 127 P CB 1.410 33.193 31.700 0.139 0.000 1.008 128 Y N -0.708 119.606 120.300 0.024 0.000 2.620 128 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 128 Y C -1.123 174.673 175.900 -0.174 0.000 1.173 128 Y CA -0.330 57.706 58.100 -0.107 0.000 1.076 128 Y CB 1.843 40.225 38.460 -0.130 0.000 1.336 128 Y HN 0.492 nan 8.280 nan 0.000 0.459 129 T N 3.907 118.129 114.554 -0.553 0.000 2.847 129 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 129 T C -1.557 172.918 174.700 -0.375 0.000 0.998 129 T CA -0.247 61.681 62.100 -0.287 0.000 0.967 129 T CB -0.120 68.635 68.868 -0.188 0.000 0.954 129 T HN 0.316 nan 8.240 nan 0.000 0.441 130 F N 2.551 122.577 119.950 0.127 0.000 2.399 130 F HA 0.666 5.193 4.527 -0.000 0.000 0.334 130 F C 1.242 177.061 175.800 0.030 0.000 1.097 130 F CA -0.525 57.530 58.000 0.092 0.000 1.076 130 F CB 1.629 40.664 39.000 0.059 0.000 1.162 130 F HN 0.800 nan 8.300 nan 0.000 0.495 131 G N 2.530 111.397 108.800 0.111 0.000 2.367 131 G HA2 0.604 4.564 3.960 -0.000 0.000 0.314 131 G HA3 0.604 4.564 3.960 -0.000 0.000 0.314 131 G C -1.483 173.274 174.900 -0.239 0.000 1.130 131 G CA -0.529 44.533 45.100 -0.064 0.000 0.864 131 G HN 0.472 nan 8.290 nan 0.000 0.486 132 L N 1.904 123.019 121.223 -0.180 0.000 2.305 132 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 132 L C -0.156 176.587 176.870 -0.212 0.000 1.013 132 L CA -0.242 54.446 54.840 -0.254 0.000 0.819 132 L CB 1.672 43.593 42.059 -0.230 0.000 1.227 132 L HN 0.346 nan 8.230 nan 0.000 0.417 133 I N 2.168 122.528 120.570 -0.349 0.000 2.619 133 I HA 0.764 4.934 4.170 -0.000 0.000 0.292 133 I C -0.038 175.770 176.117 -0.514 0.000 1.100 133 I CA -0.582 60.520 61.300 -0.331 0.000 1.043 133 I CB 2.341 40.084 38.000 -0.429 0.000 1.239 133 I HN 0.636 nan 8.210 nan 0.000 0.420 134 G N 1.852 110.453 108.800 -0.331 0.000 2.706 134 G HA2 0.511 4.471 3.960 -0.000 0.000 0.297 134 G HA3 0.511 4.471 3.960 -0.000 0.000 0.297 134 G C -0.910 173.956 174.900 -0.056 0.000 1.403 134 G CA -0.348 44.527 45.100 -0.375 0.000 0.954 134 G HN 0.734 nan 8.290 nan 0.000 0.500 135 D N -0.556 119.914 120.400 0.117 0.000 2.800 135 D HA -0.181 4.459 4.640 -0.000 0.000 0.232 135 D C 1.602 178.138 176.300 0.395 0.000 1.137 135 D CA 0.690 54.933 54.000 0.405 0.000 0.718 135 D CB -0.476 40.558 40.800 0.391 0.000 1.084 135 D HN 0.359 nan 8.370 nan 0.000 0.432 136 L N 0.140 121.691 121.223 0.547 0.000 1.970 136 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 136 L C 1.807 179.004 176.870 0.546 0.000 1.071 136 L CA 2.893 58.098 54.840 0.610 0.000 0.751 136 L CB -0.947 41.707 42.059 0.992 0.000 0.889 136 L HN 0.550 nan 8.230 nan 0.000 0.432 137 G N -0.962 108.239 108.800 0.669 0.000 2.645 137 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 137 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 137 G C -0.058 175.213 174.900 0.619 0.000 1.322 137 G CA 0.343 45.722 45.100 0.465 0.000 0.898 137 G HN 0.853 nan 8.290 nan 0.000 0.573 138 Q N -1.166 118.837 119.800 0.339 0.000 2.139 138 Q HA 0.537 4.877 4.340 -0.000 0.000 0.301 138 Q C 0.555 176.516 176.000 -0.065 0.000 0.874 138 Q CA 0.270 56.217 55.803 0.240 0.000 1.116 138 Q CB 0.448 29.432 28.738 0.410 0.000 1.278 138 Q HN 1.212 nan 8.270 nan 0.000 0.426 139 S N -0.856 114.781 115.700 -0.104 0.000 2.661 139 S HA 0.355 4.825 4.470 -0.000 0.000 0.265 139 S C 0.552 174.974 174.600 -0.298 0.000 1.225 139 S CA -0.586 57.491 58.200 -0.206 0.000 0.986 139 S CB 0.206 63.324 63.200 -0.137 0.000 1.008 139 S HN 0.269 nan 8.310 nan 0.000 0.565 140 F N 0.871 120.734 119.950 -0.145 0.000 2.186 140 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 140 F C 2.412 178.111 175.800 -0.167 0.000 1.090 140 F CA 1.414 59.320 58.000 -0.157 0.000 1.307 140 F CB -0.607 38.322 39.000 -0.117 0.000 1.019 140 F HN 0.543 nan 8.300 nan 0.000 0.489 141 D N 0.034 120.402 120.400 -0.053 0.000 2.116 141 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 141 D C 2.330 178.519 176.300 -0.184 0.000 0.998 141 D CA 1.934 55.775 54.000 -0.264 0.000 0.836 141 D CB -0.438 39.920 40.800 -0.737 0.000 0.951 141 D HN 0.215 nan 8.370 nan 0.000 0.449 142 S N 1.092 116.720 115.700 -0.120 0.000 2.365 142 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 142 S C 1.713 176.463 174.600 0.251 0.000 1.039 142 S CA 1.295 59.559 58.200 0.106 0.000 1.033 142 S CB -0.459 62.886 63.200 0.242 0.000 0.887 142 S HN 0.248 nan 8.310 nan 0.000 0.447 143 N N 1.307 120.089 118.700 0.136 0.000 2.069 143 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 143 N C 1.594 177.202 175.510 0.162 0.000 1.031 143 N CA 2.144 55.310 53.050 0.194 0.000 0.852 143 N CB -0.864 37.620 38.487 -0.006 0.000 1.018 143 N HN 0.408 nan 8.380 nan 0.000 0.423 144 T N -0.472 114.117 114.554 0.058 0.000 2.622 144 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 144 T C 1.779 176.453 174.700 -0.044 0.000 1.047 144 T CA 2.165 64.257 62.100 -0.014 0.000 1.159 144 T CB -1.019 67.788 68.868 -0.101 0.000 0.863 144 T HN 0.343 nan 8.240 nan 0.000 0.422 145 T N 2.841 117.373 114.554 -0.036 0.000 2.597 145 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 145 T C 1.892 176.645 174.700 0.088 0.000 1.053 145 T CA 1.339 63.458 62.100 0.033 0.000 1.165 145 T CB -0.765 68.158 68.868 0.092 0.000 0.863 145 T HN 0.102 nan 8.240 nan 0.000 0.427 146 L N 1.745 123.053 121.223 0.142 0.000 2.089 146 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 146 L C 2.453 179.419 176.870 0.160 0.000 1.079 146 L CA 2.127 57.067 54.840 0.166 0.000 0.758 146 L CB -0.994 41.172 42.059 0.178 0.000 0.891 146 L HN 0.351 nan 8.230 nan 0.000 0.433 147 S N -2.479 113.315 115.700 0.156 0.000 2.387 147 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 147 S C 1.913 176.612 174.600 0.165 0.000 1.026 147 S CA 0.894 59.181 58.200 0.144 0.000 0.972 147 S CB -0.882 62.407 63.200 0.149 0.000 0.814 147 S HN 0.622 nan 8.310 nan 0.000 0.477 148 H N -0.439 118.651 119.070 0.033 0.000 2.352 148 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 148 H C 2.158 177.463 175.328 -0.039 0.000 1.097 148 H CA 1.802 57.880 56.048 0.051 0.000 1.311 148 H CB -0.207 29.658 29.762 0.172 0.000 1.377 148 H HN 0.507 nan 8.280 nan 0.000 0.504 149 Y N 1.975 122.091 120.300 -0.306 0.000 2.242 149 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 149 Y C 2.088 177.877 175.900 -0.186 0.000 1.137 149 Y CA 1.282 59.032 58.100 -0.584 0.000 1.181 149 Y CB -0.184 37.841 38.460 -0.724 0.000 0.989 149 Y HN 0.143 nan 8.280 nan 0.000 0.527 150 E N -0.126 119.948 120.200 -0.210 0.000 2.333 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 150 E C 1.549 178.018 176.600 -0.218 0.000 1.007 150 E CA 1.232 57.504 56.400 -0.214 0.000 0.845 150 E CB -0.101 29.583 29.700 -0.027 0.000 0.766 150 E HN 0.546 nan 8.360 nan 0.000 0.507 151 L N -0.599 120.519 121.223 -0.174 0.000 2.781 151 L HA 0.147 4.487 4.340 -0.000 0.000 0.245 151 L C 0.716 177.499 176.870 -0.145 0.000 1.118 151 L CA -0.319 54.438 54.840 -0.138 0.000 0.918 151 L CB 0.575 42.581 42.059 -0.089 0.000 1.246 151 L HN -0.219 nan 8.230 nan 0.000 0.526 152 S N 2.698 118.311 115.700 -0.145 0.000 2.784 152 S HA -0.027 4.443 4.470 -0.000 0.000 0.322 152 S C -1.117 173.410 174.600 -0.122 0.000 1.234 152 S CA -0.712 57.433 58.200 -0.093 0.000 1.064 152 S CB 0.567 63.763 63.200 -0.008 0.000 0.787 152 S HN 0.127 nan 8.310 nan 0.000 0.506 153 P HA -0.176 nan 4.420 nan 0.000 0.215 153 P C 0.010 177.259 177.300 -0.085 0.000 1.157 153 P CA 1.269 64.318 63.100 -0.085 0.000 0.874 153 P CB -0.121 31.539 31.700 -0.066 0.000 0.790 154 K N 1.927 122.281 120.400 -0.076 0.000 2.378 154 K HA 0.151 4.471 4.320 -0.000 0.000 0.288 154 K C -0.160 176.374 176.600 -0.111 0.000 1.057 154 K CA -0.196 56.046 56.287 -0.075 0.000 0.971 154 K CB -0.010 32.457 32.500 -0.056 0.000 0.975 154 K HN 0.067 nan 8.250 nan 0.000 0.475 155 K N 1.419 121.737 120.400 -0.135 0.000 2.227 155 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 155 K C 0.424 176.904 176.600 -0.199 0.000 1.041 155 K CA -0.604 55.566 56.287 -0.194 0.000 0.905 155 K CB 0.936 33.328 32.500 -0.180 0.000 1.068 155 K HN 0.638 nan 8.250 nan 0.000 0.470 156 G N 1.875 110.536 108.800 -0.231 0.000 2.491 156 G HA2 0.037 3.997 3.960 -0.000 0.000 0.238 156 G HA3 0.037 3.997 3.960 -0.000 0.000 0.238 156 G C -0.302 174.549 174.900 -0.080 0.000 1.277 156 G CA -0.543 44.532 45.100 -0.042 0.000 0.851 156 G HN 0.783 nan 8.290 nan 0.000 0.573 157 Q N -0.602 119.092 119.800 -0.177 0.000 2.245 157 Q HA 0.179 4.519 4.340 -0.000 0.000 0.236 157 Q C -0.077 175.937 176.000 0.024 0.000 0.842 157 Q CA 0.424 56.103 55.803 -0.207 0.000 0.945 157 Q CB 1.213 29.533 28.738 -0.695 0.000 1.122 157 Q HN 0.498 nan 8.270 nan 0.000 0.506 158 T N 0.193 114.789 114.554 0.070 0.000 3.047 158 T HA 0.306 4.656 4.350 -0.000 0.000 0.340 158 T C -1.317 173.432 174.700 0.082 0.000 1.421 158 T CA -0.503 61.708 62.100 0.185 0.000 1.090 158 T CB 2.333 71.422 68.868 0.368 0.000 1.292 158 T HN -0.198 nan 8.240 nan 0.000 0.480 159 V N 3.957 123.786 119.914 -0.142 0.000 2.370 159 V HA 0.472 4.592 4.120 -0.000 0.000 0.283 159 V C -0.122 175.803 176.094 -0.282 0.000 1.023 159 V CA -0.839 61.172 62.300 -0.482 0.000 0.857 159 V CB 1.253 32.276 31.823 -1.333 0.000 0.985 159 V HN 0.677 nan 8.190 nan 0.000 0.443 160 L N 5.287 126.380 121.223 -0.215 0.000 2.278 160 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 160 L C -0.545 176.229 176.870 -0.160 0.000 1.072 160 L CA -0.085 54.659 54.840 -0.160 0.000 0.819 160 L CB 0.517 42.427 42.059 -0.248 0.000 1.176 160 L HN 0.530 nan 8.230 nan 0.000 0.435 161 F N 3.512 123.377 119.950 -0.141 0.000 2.371 161 F HA 0.227 4.754 4.527 0.000 0.000 0.363 161 F C 0.702 176.596 175.800 0.156 0.000 1.122 161 F CA -0.225 57.787 58.000 0.020 0.000 1.129 161 F CB 1.462 40.561 39.000 0.164 0.000 1.173 161 F HN 0.122 nan 8.300 nan 0.000 0.489 162 V N 6.148 126.003 119.914 -0.097 0.000 3.602 162 V HA 0.321 4.441 4.120 -0.000 0.000 0.289 162 V C 0.697 177.012 176.094 0.368 0.000 1.265 162 V CA 1.146 63.517 62.300 0.118 0.000 1.202 162 V CB -1.026 30.815 31.823 0.029 0.000 1.012 162 V HN 1.095 nan 8.190 nan 0.000 0.431 163 G N 0.025 109.180 108.800 0.591 0.000 2.587 163 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 163 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 163 G C -0.774 174.458 174.900 0.553 0.000 1.236 163 G CA -0.572 44.858 45.100 0.550 0.000 0.820 163 G HN 0.320 nan 8.290 nan 0.000 0.645 164 D N -1.020 119.465 120.400 0.141 0.000 4.201 164 D HA -0.113 4.527 4.640 -0.000 0.000 0.238 164 D C 1.165 177.571 176.300 0.178 0.000 1.070 164 D CA 1.227 55.236 54.000 0.015 0.000 1.208 164 D CB -0.747 40.140 40.800 0.145 0.000 0.825 164 D HN 0.622 nan 8.370 nan 0.000 0.404 165 L N 1.303 122.372 121.223 -0.257 0.000 2.200 165 L HA 0.073 4.413 4.340 -0.000 0.000 0.200 165 L C 2.343 178.465 176.870 -1.247 0.000 1.072 165 L CA 1.950 56.361 54.840 -0.715 0.000 0.787 165 L CB -0.337 40.969 42.059 -1.255 0.000 0.957 165 L HN 0.544 nan 8.230 nan 0.000 0.459 166 S N -4.529 110.436 115.700 -1.225 0.000 2.684 166 S HA 0.107 4.577 4.470 -0.000 0.000 0.268 166 S C 0.382 174.754 174.600 -0.380 0.000 1.075 166 S CA -0.220 57.337 58.200 -1.072 0.000 1.184 166 S CB -0.051 62.198 63.200 -1.585 0.000 1.129 166 S HN 0.206 nan 8.310 nan 0.000 0.630 167 Y N 0.572 120.526 120.300 -0.577 0.000 4.409 167 Y HA -0.340 4.210 4.550 -0.000 0.000 0.228 167 Y C 1.746 177.504 175.900 -0.237 0.000 1.108 167 Y CA 0.075 57.951 58.100 -0.373 0.000 1.955 167 Y CB -2.111 36.193 38.460 -0.261 0.000 1.615 167 Y HN 0.535 nan 8.280 nan 0.000 0.665 168 A N 0.574 123.165 122.820 -0.382 0.000 2.019 168 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 168 A C 1.984 179.529 177.584 -0.066 0.000 1.164 168 A CA 1.717 53.587 52.037 -0.279 0.000 0.644 168 A CB -0.420 18.180 19.000 -0.667 0.000 0.805 168 A HN 0.614 nan 8.150 nan 0.000 0.449 169 D N -0.326 119.970 120.400 -0.173 0.000 2.378 169 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 169 D C 1.546 177.673 176.300 -0.288 0.000 1.012 169 D CA 0.498 54.251 54.000 -0.412 0.000 0.905 169 D CB -0.453 40.034 40.800 -0.521 0.000 0.895 169 D HN 0.561 nan 8.370 nan 0.000 0.532 170 R N -0.816 119.638 120.500 -0.076 0.000 2.161 170 R HA 0.047 4.387 4.340 -0.000 0.000 0.213 170 R C 0.362 176.540 176.300 -0.203 0.000 1.055 170 R CA 0.158 56.158 56.100 -0.165 0.000 0.996 170 R CB -0.180 29.957 30.300 -0.271 0.000 0.901 170 R HN 0.191 nan 8.270 nan 0.000 0.456 171 Y N 2.223 122.447 120.300 -0.126 0.000 2.330 171 Y HA 0.094 4.644 4.550 0.000 0.000 0.341 171 Y C -1.713 174.168 175.900 -0.033 0.000 1.278 171 Y CA -2.471 55.586 58.100 -0.072 0.000 1.453 171 Y CB -0.157 38.264 38.460 -0.064 0.000 1.342 171 Y HN -0.033 nan 8.280 nan 0.000 0.590 172 P HA 0.007 nan 4.420 nan 0.000 0.276 172 P C -0.929 176.478 177.300 0.179 0.000 1.235 172 P CA 0.075 63.249 63.100 0.123 0.000 0.772 172 P CB 0.400 32.155 31.700 0.092 0.000 0.871 173 N N 1.716 120.530 118.700 0.190 0.000 2.714 173 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 173 N C -0.117 175.644 175.510 0.419 0.000 1.117 173 N CA 0.424 53.598 53.050 0.207 0.000 0.719 173 N CB -1.987 36.576 38.487 0.126 0.000 1.081 173 N HN 0.710 nan 8.380 nan 0.000 0.557 174 H N -2.173 116.963 119.070 0.110 0.000 2.822 174 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 174 H C 0.064 175.372 175.328 -0.034 0.000 1.151 174 H CA 0.597 56.655 56.048 0.016 0.000 1.151 174 H CB -1.070 28.604 29.762 -0.147 0.000 1.343 174 H HN 0.467 nan 8.280 nan 0.000 0.382 175 D N 1.417 121.907 120.400 0.150 0.000 8.055 175 D HA -0.167 4.473 4.640 -0.000 0.000 0.185 175 D C 0.917 177.132 176.300 -0.141 0.000 1.453 175 D CA 0.725 54.747 54.000 0.037 0.000 0.911 175 D CB -0.697 40.109 40.800 0.009 0.000 1.701 175 D HN 0.584 nan 8.370 nan 0.000 0.977 176 N N 1.615 120.149 118.700 -0.276 0.000 2.659 176 N HA -0.152 4.588 4.740 -0.000 0.000 0.194 176 N C 1.644 176.905 175.510 -0.415 0.000 1.140 176 N CA 0.237 52.987 53.050 -0.501 0.000 0.936 176 N CB 0.351 38.101 38.487 -1.229 0.000 0.970 176 N HN 0.278 nan 8.380 nan 0.000 0.449 177 V N 1.083 120.846 119.914 -0.252 0.000 2.407 177 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 177 V C 2.225 178.209 176.094 -0.183 0.000 1.055 177 V CA 1.366 63.601 62.300 -0.108 0.000 1.049 177 V CB -0.336 31.440 31.823 -0.078 0.000 0.662 177 V HN 0.283 nan 8.190 nan 0.000 0.455 178 R N -1.339 118.963 120.500 -0.329 0.000 2.249 178 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 178 R C 1.908 178.054 176.300 -0.256 0.000 1.121 178 R CA 1.132 56.966 56.100 -0.442 0.000 0.997 178 R CB -0.748 29.100 30.300 -0.752 0.000 0.867 178 R HN 0.659 nan 8.270 nan 0.000 0.465 179 W N 0.675 121.868 121.300 -0.178 0.000 2.481 179 W HA -0.056 4.604 4.660 0.000 0.000 0.293 179 W C 1.765 178.302 176.519 0.030 0.000 1.201 179 W CA 0.389 57.702 57.345 -0.053 0.000 1.328 179 W CB 0.110 29.511 29.460 -0.098 0.000 1.112 179 W HN 0.059 nan 8.180 nan 0.000 0.546 180 D N -0.413 120.115 120.400 0.212 0.000 2.117 180 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 180 D C 2.134 178.482 176.300 0.080 0.000 0.982 180 D CA 2.413 56.500 54.000 0.145 0.000 0.828 180 D CB -0.957 39.898 40.800 0.092 0.000 0.967 180 D HN 0.217 nan 8.370 nan 0.000 0.464 181 T N -1.481 113.015 114.554 -0.098 0.000 2.652 181 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 181 T C 1.930 176.641 174.700 0.018 0.000 1.039 181 T CA 1.062 62.954 62.100 -0.346 0.000 1.153 181 T CB -1.033 67.148 68.868 -1.144 0.000 0.863 181 T HN 0.235 nan 8.240 nan 0.000 0.428 182 W N 2.484 123.763 121.300 -0.034 0.000 2.321 182 W HA 0.014 4.674 4.660 -0.000 0.000 0.306 182 W C 2.622 179.288 176.519 0.245 0.000 1.217 182 W CA 1.622 59.104 57.345 0.228 0.000 1.257 182 W CB -0.819 28.697 29.460 0.094 0.000 1.145 182 W HN 0.377 nan 8.180 nan 0.000 0.509 183 G N -0.128 108.925 108.800 0.421 0.000 2.442 183 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 183 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 183 G C 1.617 176.565 174.900 0.080 0.000 1.141 183 G CA 1.039 46.271 45.100 0.221 0.000 0.763 183 G HN 0.273 nan 8.290 nan 0.000 0.554 184 R N -1.082 119.517 120.500 0.165 0.000 2.093 184 R HA 0.056 4.396 4.340 -0.000 0.000 0.224 184 R C 2.256 178.701 176.300 0.242 0.000 1.101 184 R CA 0.824 57.040 56.100 0.193 0.000 0.979 184 R CB -0.435 30.004 30.300 0.231 0.000 0.877 184 R HN 0.396 nan 8.270 nan 0.000 0.441 185 F N 2.005 122.026 119.950 0.118 0.000 2.046 185 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 185 F C 2.210 177.938 175.800 -0.119 0.000 1.123 185 F CA 2.224 60.255 58.000 0.052 0.000 1.199 185 F CB -1.138 37.932 39.000 0.116 0.000 0.972 185 F HN -0.015 nan 8.300 nan 0.000 0.474 186 T N -2.104 112.041 114.554 -0.681 0.000 3.072 186 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 186 T C 1.791 176.231 174.700 -0.432 0.000 1.127 186 T CA 0.937 62.498 62.100 -0.897 0.000 1.107 186 T CB -0.746 67.269 68.868 -1.421 0.000 0.910 186 T HN 0.591 nan 8.240 nan 0.000 0.513 187 E N 2.156 122.236 120.200 -0.200 0.000 2.147 187 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 187 E C 2.422 179.069 176.600 0.079 0.000 1.005 187 E CA 1.590 57.956 56.400 -0.056 0.000 0.810 187 E CB -0.199 29.531 29.700 0.050 0.000 0.736 187 E HN 0.784 nan 8.360 nan 0.000 0.460 188 R N 0.002 120.591 120.500 0.148 0.000 2.159 188 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 188 R C 2.280 178.808 176.300 0.380 0.000 1.131 188 R CA 1.664 57.949 56.100 0.309 0.000 0.982 188 R CB -0.347 30.072 30.300 0.199 0.000 0.868 188 R HN 0.001 nan 8.270 nan 0.000 0.453 189 S N 0.514 116.372 115.700 0.264 0.000 2.431 189 S HA -0.005 4.465 4.470 -0.000 0.000 0.210 189 S C 1.980 176.821 174.600 0.401 0.000 1.013 189 S CA 0.515 58.963 58.200 0.413 0.000 0.920 189 S CB -0.101 63.450 63.200 0.584 0.000 0.882 189 S HN 0.223 nan 8.310 nan 0.000 0.567 190 V N 2.223 122.143 119.914 0.010 0.000 2.660 190 V HA -0.010 4.110 4.120 -0.000 0.000 0.257 190 V C 2.495 178.589 176.094 -0.000 0.000 1.088 190 V CA 1.623 63.840 62.300 -0.138 0.000 1.106 190 V CB -1.772 29.774 31.823 -0.463 0.000 0.686 190 V HN 0.550 nan 8.190 nan 0.000 0.481 191 A N -1.289 121.469 122.820 -0.103 0.000 2.167 191 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 191 A C 1.840 179.194 177.584 -0.383 0.000 1.151 191 A CA 1.080 52.849 52.037 -0.447 0.000 0.735 191 A CB -0.469 17.944 19.000 -0.979 0.000 0.802 191 A HN 0.664 nan 8.150 nan 0.000 0.467 192 Y N -0.718 119.702 120.300 0.200 0.000 2.483 192 Y HA 0.228 4.778 4.550 -0.000 0.000 0.258 192 Y C 0.750 176.819 175.900 0.282 0.000 1.083 192 Y CA 0.116 58.373 58.100 0.262 0.000 1.283 192 Y CB 0.484 39.074 38.460 0.216 0.000 1.178 192 Y HN 0.511 nan 8.280 nan 0.000 0.515 193 Q N 0.598 120.661 119.800 0.438 0.000 2.309 193 Q HA 0.438 4.778 4.340 -0.000 0.000 0.273 193 Q C -3.263 172.977 176.000 0.401 0.000 1.040 193 Q CA -2.472 53.561 55.803 0.383 0.000 0.834 193 Q CB 2.971 31.926 28.738 0.362 0.000 1.345 193 Q HN -0.194 nan 8.270 nan 0.000 0.414 194 P HA -0.015 nan 4.420 nan 0.000 0.267 194 P C -1.218 176.302 177.300 0.366 0.000 1.200 194 P CA 0.226 63.483 63.100 0.263 0.000 0.772 194 P CB 0.364 32.156 31.700 0.153 0.000 0.855 195 W N 2.209 123.406 121.300 -0.173 0.000 2.656 195 W HA 0.332 4.992 4.660 -0.000 0.000 0.327 195 W C -0.358 175.769 176.519 -0.653 0.000 1.041 195 W CA -0.575 56.501 57.345 -0.449 0.000 1.229 195 W CB 1.055 30.029 29.460 -0.810 0.000 1.397 195 W HN 0.128 nan 8.180 nan 0.000 0.479 196 I N 3.019 123.478 120.570 -0.185 0.000 2.325 196 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 196 I C -0.264 175.853 176.117 -0.002 0.000 1.019 196 I CA -1.448 59.830 61.300 -0.037 0.000 1.302 196 I CB -0.341 37.710 38.000 0.085 0.000 1.401 196 I HN 0.375 nan 8.210 nan 0.000 0.485 197 W N 5.484 127.074 121.300 0.483 0.000 2.315 197 W HA 0.441 5.101 4.660 -0.000 0.000 0.316 197 W C 0.196 177.021 176.519 0.510 0.000 1.211 197 W CA -0.396 57.244 57.345 0.492 0.000 1.201 197 W CB 0.981 30.723 29.460 0.470 0.000 1.184 197 W HN 0.343 nan 8.180 nan 0.000 0.544 198 T N 2.494 117.482 114.554 0.723 0.000 2.841 198 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 198 T C -0.185 174.705 174.700 0.317 0.000 0.991 198 T CA -0.702 61.687 62.100 0.483 0.000 0.966 198 T CB 1.257 70.353 68.868 0.380 0.000 0.962 198 T HN 0.517 nan 8.240 nan 0.000 0.438 199 A N 2.719 125.643 122.820 0.174 0.000 2.492 199 A HA 0.618 4.938 4.320 -0.000 0.000 0.254 199 A C 0.870 178.428 177.584 -0.044 0.000 1.091 199 A CA -0.157 51.792 52.037 -0.147 0.000 0.768 199 A CB -0.173 18.642 19.000 -0.308 0.000 1.028 199 A HN 0.962 nan 8.150 nan 0.000 0.498 200 G N 1.159 109.841 108.800 -0.196 0.000 2.509 200 G HA2 0.403 4.363 3.960 -0.000 0.000 0.328 200 G HA3 0.403 4.363 3.960 -0.000 0.000 0.328 200 G C 0.740 175.459 174.900 -0.302 0.000 1.194 200 G CA -0.102 44.736 45.100 -0.437 0.000 0.967 200 G HN 0.768 nan 8.290 nan 0.000 0.488 201 N N -0.605 117.781 118.700 -0.524 0.000 2.244 201 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 201 N C 1.249 176.456 175.510 -0.504 0.000 1.016 201 N CA 1.179 53.780 53.050 -0.749 0.000 0.866 201 N CB -0.465 37.373 38.487 -1.081 0.000 0.980 201 N HN 0.617 nan 8.380 nan 0.000 0.430 202 H N 0.245 119.094 119.070 -0.368 0.000 2.521 202 H HA 0.039 4.595 4.556 -0.000 0.000 0.286 202 H C 0.903 176.069 175.328 -0.270 0.000 1.034 202 H CA 0.925 56.761 56.048 -0.353 0.000 1.278 202 H CB 0.415 29.826 29.762 -0.585 0.000 1.386 202 H HN 0.341 nan 8.280 nan 0.000 0.567 203 E N 0.331 120.441 120.200 -0.150 0.000 2.216 203 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 203 E C 2.262 178.804 176.600 -0.096 0.000 0.988 203 E CA 0.016 56.398 56.400 -0.030 0.000 0.834 203 E CB -0.027 29.558 29.700 -0.191 0.000 0.772 203 E HN 0.433 nan 8.360 nan 0.000 0.479 204 I N 1.014 121.328 120.570 -0.427 0.000 2.118 204 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 204 I C 0.400 176.290 176.117 -0.379 0.000 1.070 204 I CA 1.231 62.004 61.300 -0.877 0.000 1.327 204 I CB -0.375 37.214 38.000 -0.685 0.000 1.034 204 I HN 0.144 nan 8.210 nan 0.000 0.405 205 E N 0.152 120.285 120.200 -0.111 0.000 2.252 205 E HA -0.278 4.072 4.350 -0.000 0.000 0.218 205 E C -0.309 176.408 176.600 0.195 0.000 1.253 205 E CA 0.001 56.497 56.400 0.161 0.000 0.705 205 E CB -1.664 28.168 29.700 0.221 0.000 1.172 205 E HN 0.351 nan 8.360 nan 0.000 0.369 206 F N 0.993 120.922 119.950 -0.034 0.000 2.464 206 F HA 0.390 4.917 4.527 -0.000 0.000 0.353 206 F C 0.409 176.216 175.800 0.011 0.000 1.191 206 F CA -0.354 57.620 58.000 -0.043 0.000 1.147 206 F CB 0.432 39.370 39.000 -0.103 0.000 1.294 206 F HN 0.088 nan 8.300 nan 0.000 0.583 207 A N 8.366 130.995 122.820 -0.318 0.000 3.150 207 A HA 0.442 4.762 4.320 -0.000 0.000 0.328 207 A C -1.969 175.342 177.584 -0.455 0.000 1.104 207 A CA -1.327 50.510 52.037 -0.334 0.000 0.937 207 A CB -0.277 18.567 19.000 -0.259 0.000 1.073 207 A HN 0.545 nan 8.150 nan 0.000 0.497 208 P HA -0.243 nan 4.420 nan 0.000 0.216 208 P C 1.031 178.165 177.300 -0.278 0.000 1.154 208 P CA 1.836 64.647 63.100 -0.483 0.000 0.865 208 P CB 0.269 31.669 31.700 -0.500 0.000 0.789 209 E N 0.177 120.231 120.200 -0.242 0.000 2.097 209 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 209 E C 1.708 178.180 176.600 -0.212 0.000 1.000 209 E CA 1.273 57.565 56.400 -0.181 0.000 0.804 209 E CB -1.385 28.223 29.700 -0.153 0.000 0.740 209 E HN 0.457 nan 8.360 nan 0.000 0.454 210 I N -2.613 117.771 120.570 -0.311 0.000 3.884 210 I HA 0.285 4.455 4.170 -0.000 0.000 0.330 210 I C -0.350 175.637 176.117 -0.215 0.000 1.451 210 I CA -0.368 60.673 61.300 -0.432 0.000 1.165 210 I CB -0.158 37.307 38.000 -0.891 0.000 1.097 210 I HN -0.105 nan 8.210 nan 0.000 0.404 211 N N 1.859 120.451 118.700 -0.180 0.000 2.714 211 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 211 N C -0.579 174.823 175.510 -0.181 0.000 1.117 211 N CA 1.030 53.999 53.050 -0.135 0.000 0.719 211 N CB -0.705 37.758 38.487 -0.040 0.000 1.081 211 N HN 0.598 nan 8.380 nan 0.000 0.557 212 E N 0.117 120.148 120.200 -0.282 0.000 2.113 212 E HA 0.365 4.715 4.350 -0.000 0.000 0.273 212 E C 1.075 177.559 176.600 -0.193 0.000 0.924 212 E CA -0.125 56.106 56.400 -0.281 0.000 0.764 212 E CB 1.008 30.422 29.700 -0.475 0.000 1.104 212 E HN 0.350 nan 8.360 nan 0.000 0.406 213 T N -0.761 113.757 114.554 -0.060 0.000 3.332 213 T HA 0.174 4.524 4.350 -0.000 0.000 0.304 213 T C 0.248 175.076 174.700 0.214 0.000 0.971 213 T CA -0.469 61.660 62.100 0.048 0.000 0.954 213 T CB 0.248 69.141 68.868 0.042 0.000 1.175 213 T HN 0.226 nan 8.240 nan 0.000 0.519 214 E N 2.800 123.093 120.200 0.156 0.000 2.055 214 E HA 0.356 4.706 4.350 -0.000 0.000 0.274 214 E C -2.704 173.993 176.600 0.162 0.000 0.949 214 E CA -2.484 54.013 56.400 0.163 0.000 0.775 214 E CB 1.113 30.902 29.700 0.148 0.000 1.097 214 E HN 0.163 nan 8.360 nan 0.000 0.404 215 P HA -0.092 nan 4.420 nan 0.000 0.264 215 P C -0.649 176.660 177.300 0.015 0.000 1.179 215 P CA 0.395 63.420 63.100 -0.125 0.000 0.763 215 P CB 0.048 31.633 31.700 -0.193 0.000 0.806 216 F N -0.478 119.519 119.950 0.078 0.000 3.069 216 F HA -0.298 4.229 4.527 -0.000 0.000 0.285 216 F C 1.738 177.646 175.800 0.179 0.000 0.827 216 F CA 1.274 59.355 58.000 0.135 0.000 1.108 216 F CB -2.106 36.958 39.000 0.107 0.000 1.252 216 F HN 0.351 nan 8.300 nan 0.000 0.483 217 K N 1.081 121.629 120.400 0.248 0.000 1.969 217 K HA -0.154 4.166 4.320 -0.000 0.000 0.216 217 K C -0.742 175.869 176.600 0.018 0.000 1.048 217 K CA 2.292 58.699 56.287 0.199 0.000 0.948 217 K CB -0.926 31.722 32.500 0.246 0.000 0.726 217 K HN 0.166 nan 8.250 nan 0.000 0.442 218 P HA -0.159 nan 4.420 nan 0.000 0.216 218 P C 1.102 178.028 177.300 -0.623 0.000 1.150 218 P CA 1.088 63.763 63.100 -0.707 0.000 0.843 218 P CB -0.121 31.144 31.700 -0.725 0.000 0.787 219 F N 1.466 121.137 119.950 -0.465 0.000 2.102 219 F HA -0.214 4.313 4.527 0.000 0.000 0.298 219 F C 2.219 177.937 175.800 -0.138 0.000 1.105 219 F CA 2.100 59.898 58.000 -0.337 0.000 1.239 219 F CB -1.116 37.907 39.000 0.037 0.000 0.991 219 F HN -0.056 nan 8.300 nan 0.000 0.474 220 S N -0.930 114.665 115.700 -0.175 0.000 2.399 220 S HA -0.265 4.205 4.470 -0.000 0.000 0.231 220 S C 1.966 176.349 174.600 -0.362 0.000 1.022 220 S CA 1.370 59.373 58.200 -0.328 0.000 0.983 220 S CB -1.459 61.642 63.200 -0.165 0.000 0.803 220 S HN 0.530 nan 8.310 nan 0.000 0.480 221 Y N 1.822 121.922 120.300 -0.332 0.000 2.314 221 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 221 Y C 2.852 178.625 175.900 -0.212 0.000 1.129 221 Y CA 1.021 58.989 58.100 -0.220 0.000 1.201 221 Y CB -0.092 38.157 38.460 -0.352 0.000 0.999 221 Y HN 0.175 nan 8.280 nan 0.000 0.541 222 R N -1.654 118.657 120.500 -0.315 0.000 2.112 222 R HA 0.007 4.346 4.340 -0.000 0.000 0.216 222 R C -0.611 175.270 176.300 -0.698 0.000 1.080 222 R CA 0.661 56.427 56.100 -0.557 0.000 0.996 222 R CB -0.022 29.746 30.300 -0.886 0.000 0.902 222 R HN 0.100 nan 8.270 nan 0.000 0.449 223 Y N 0.356 120.400 120.300 -0.427 0.000 2.328 223 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 223 Y C -0.079 175.611 175.900 -0.351 0.000 0.966 223 Y CA -0.741 57.077 58.100 -0.470 0.000 1.136 223 Y CB 1.062 38.886 38.460 -1.061 0.000 1.170 223 Y HN -0.029 nan 8.280 nan 0.000 0.470 224 H N 1.657 120.565 119.070 -0.270 0.000 2.573 224 H HA 0.793 5.349 4.556 -0.000 0.000 0.351 224 H C -0.854 174.372 175.328 -0.169 0.000 1.163 224 H CA -1.311 54.516 56.048 -0.368 0.000 1.205 224 H CB 2.378 31.770 29.762 -0.617 0.000 1.605 224 H HN 0.491 nan 8.280 nan 0.000 0.525 225 V N -0.398 119.420 119.914 -0.160 0.000 3.007 225 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 225 V C -2.698 173.187 176.094 -0.349 0.000 1.120 225 V CA -2.433 59.693 62.300 -0.289 0.000 0.980 225 V CB 2.311 33.715 31.823 -0.699 0.000 1.033 225 V HN 0.661 nan 8.190 nan 0.000 0.429 226 P HA 0.124 nan 4.420 nan 0.000 0.226 226 P C 0.238 177.347 177.300 -0.317 0.000 1.783 226 P CA -0.005 62.912 63.100 -0.305 0.000 0.980 226 P CB -0.732 30.864 31.700 -0.173 0.000 1.967 227 Y N 0.949 120.986 120.300 -0.439 0.000 2.314 227 Y HA -0.134 4.417 4.550 0.000 0.000 0.293 227 Y C 1.561 177.327 175.900 -0.223 0.000 1.129 227 Y CA 0.968 58.844 58.100 -0.373 0.000 1.201 227 Y CB -1.285 36.854 38.460 -0.535 0.000 0.999 227 Y HN 0.039 nan 8.280 nan 0.000 0.541 228 E N 1.708 121.443 120.200 -0.774 0.000 2.338 228 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 228 E C 2.105 178.594 176.600 -0.186 0.000 1.007 228 E CA 0.968 57.084 56.400 -0.472 0.000 0.849 228 E CB -0.721 28.633 29.700 -0.577 0.000 0.774 228 E HN 0.587 nan 8.360 nan 0.000 0.506 229 A N 0.997 123.731 122.820 -0.143 0.000 1.902 229 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 229 A C 1.628 179.253 177.584 0.068 0.000 1.181 229 A CA 1.276 53.291 52.037 -0.037 0.000 0.623 229 A CB -0.441 18.543 19.000 -0.027 0.000 0.818 229 A HN 0.270 nan 8.150 nan 0.000 0.443 230 S N -0.825 114.973 115.700 0.163 0.000 2.598 230 S HA 0.385 4.855 4.470 -0.000 0.000 0.267 230 S C 0.075 174.862 174.600 0.311 0.000 1.189 230 S CA -0.387 58.017 58.200 0.341 0.000 1.010 230 S CB 0.197 63.771 63.200 0.623 0.000 1.084 230 S HN 0.334 nan 8.310 nan 0.000 0.541 231 Q N 0.753 120.851 119.800 0.496 0.000 2.302 231 Q HA 0.394 4.734 4.340 -0.000 0.000 0.332 231 Q C -0.162 176.027 176.000 0.315 0.000 0.913 231 Q CA -0.089 55.902 55.803 0.313 0.000 1.098 231 Q CB 0.634 29.518 28.738 0.244 0.000 1.236 231 Q HN 0.501 nan 8.270 nan 0.000 0.436 232 S N -0.110 115.680 115.700 0.149 0.000 2.576 232 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 232 S C 0.958 175.545 174.600 -0.022 0.000 1.339 232 S CA 0.013 58.104 58.200 -0.181 0.000 1.039 232 S CB 0.556 63.425 63.200 -0.552 0.000 0.902 232 S HN 0.530 nan 8.310 nan 0.000 0.516 233 T N 0.281 114.750 114.554 -0.142 0.000 3.176 233 T HA 0.389 4.739 4.350 -0.000 0.000 0.263 233 T C 0.160 174.584 174.700 -0.461 0.000 1.021 233 T CA -0.203 61.837 62.100 -0.099 0.000 0.905 233 T CB -0.168 68.703 68.868 0.005 0.000 1.057 233 T HN 0.465 nan 8.240 nan 0.000 0.558 234 S N 1.534 116.590 115.700 -1.072 0.000 2.548 234 S HA 0.436 4.906 4.470 -0.000 0.000 0.278 234 S C -2.643 170.694 174.600 -2.106 0.000 1.150 234 S CA -1.102 56.087 58.200 -1.685 0.000 0.907 234 S CB 2.208 64.415 63.200 -1.656 0.000 1.108 234 S HN -0.085 nan 8.310 nan 0.000 0.459 235 P HA 0.060 nan 4.420 nan 0.000 0.234 235 P C 0.845 177.645 177.300 -0.834 0.000 1.167 235 P CA 0.540 62.742 63.100 -1.495 0.000 0.763 235 P CB -0.211 30.704 31.700 -1.309 0.000 0.835 236 F N -0.612 118.978 119.950 -0.600 0.000 2.748 236 F HA 0.125 4.652 4.527 0.000 0.000 0.299 236 F C 0.922 176.842 175.800 0.200 0.000 1.154 236 F CA -0.221 57.678 58.000 -0.170 0.000 1.446 236 F CB -0.937 37.962 39.000 -0.167 0.000 1.112 236 F HN 0.090 nan 8.300 nan 0.000 0.584 237 W N -0.362 120.944 121.300 0.010 0.000 3.425 237 W HA 0.543 5.203 4.660 0.000 0.000 0.318 237 W C -1.401 174.905 176.519 -0.356 0.000 1.201 237 W CA -2.113 55.138 57.345 -0.157 0.000 1.212 237 W CB 0.061 29.376 29.460 -0.242 0.000 1.355 237 W HN 0.010 nan 8.180 nan 0.000 0.515 238 Y N 0.095 120.270 120.300 -0.208 0.000 2.952 238 Y HA 0.804 5.354 4.550 0.000 0.000 0.346 238 Y C -0.856 175.251 175.900 0.345 0.000 1.388 238 Y CA -1.303 56.699 58.100 -0.164 0.000 1.097 238 Y CB 0.431 38.854 38.460 -0.062 0.000 1.732 238 Y HN 0.951 nan 8.280 nan 0.000 0.431 239 S N 0.803 116.789 115.700 0.477 0.000 2.596 239 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 239 S C -1.354 173.382 174.600 0.227 0.000 1.155 239 S CA -0.341 58.032 58.200 0.289 0.000 0.827 239 S CB 2.103 65.535 63.200 0.387 0.000 1.130 239 S HN 1.450 nan 8.310 nan 0.000 0.467 240 I N -1.950 118.649 120.570 0.048 0.000 2.827 240 I HA 0.684 4.854 4.170 -0.000 0.000 0.298 240 I C -1.507 174.521 176.117 -0.148 0.000 1.235 240 I CA -1.139 60.168 61.300 0.011 0.000 1.021 240 I CB 2.227 40.285 38.000 0.096 0.000 1.259 240 I HN 0.583 nan 8.210 nan 0.000 0.427 241 K N 3.474 123.792 120.400 -0.138 0.000 2.164 241 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 241 K C -0.930 175.657 176.600 -0.021 0.000 0.951 241 K CA -0.847 55.354 56.287 -0.142 0.000 0.844 241 K CB 2.518 34.951 32.500 -0.111 0.000 1.099 241 K HN 0.659 nan 8.250 nan 0.000 0.435 242 R N 1.703 122.207 120.500 0.008 0.000 2.535 242 R HA 0.486 4.826 4.340 -0.000 0.000 0.274 242 R C -0.349 175.926 176.300 -0.042 0.000 1.090 242 R CA 0.394 56.483 56.100 -0.018 0.000 0.930 242 R CB 1.355 31.647 30.300 -0.013 0.000 1.223 242 R HN 0.775 nan 8.270 nan 0.000 0.441 243 A N 2.223 124.976 122.820 -0.112 0.000 5.236 243 A HA -0.370 3.950 4.320 -0.000 0.000 0.326 243 A C 0.886 178.529 177.584 0.099 0.000 1.825 243 A CA 2.007 54.018 52.037 -0.043 0.000 0.710 243 A CB -2.286 16.627 19.000 -0.146 0.000 1.383 243 A HN 1.433 nan 8.150 nan 0.000 0.386 244 S N 0.019 115.849 115.700 0.217 0.000 2.539 244 S HA 0.647 5.117 4.470 -0.000 0.000 0.221 244 S C 0.581 175.402 174.600 0.368 0.000 0.987 244 S CA 1.084 59.456 58.200 0.287 0.000 0.929 244 S CB -0.104 63.326 63.200 0.383 0.000 0.832 244 S HN 2.225 nan 8.310 nan 0.000 0.492 245 A N 1.404 124.428 122.820 0.340 0.000 2.295 245 A HA 0.696 5.016 4.320 -0.000 0.000 0.318 245 A C -0.730 176.968 177.584 0.190 0.000 1.134 245 A CA -0.595 51.630 52.037 0.313 0.000 0.827 245 A CB 0.455 19.569 19.000 0.190 0.000 1.136 245 A HN 0.632 nan 8.150 nan 0.000 0.493 246 H N 0.868 119.995 119.070 0.096 0.000 2.587 246 H HA 0.631 5.187 4.556 -0.000 0.000 0.325 246 H C -1.097 174.226 175.328 -0.008 0.000 1.012 246 H CA -0.472 55.603 56.048 0.045 0.000 1.213 246 H CB 0.630 30.415 29.762 0.039 0.000 1.431 246 H HN 0.520 nan 8.280 nan 0.000 0.492 247 I N 7.002 127.580 120.570 0.014 0.000 2.378 247 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 247 I C -0.408 175.747 176.117 0.064 0.000 0.992 247 I CA -0.582 60.717 61.300 -0.001 0.000 1.154 247 I CB 1.632 39.566 38.000 -0.110 0.000 1.315 247 I HN 0.499 nan 8.210 nan 0.000 0.448 248 I N 6.507 127.117 120.570 0.068 0.000 2.404 248 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 248 I C -0.581 175.547 176.117 0.019 0.000 0.992 248 I CA -0.884 60.488 61.300 0.120 0.000 1.149 248 I CB 2.114 40.181 38.000 0.112 0.000 1.315 248 I HN 0.193 nan 8.210 nan 0.000 0.446 249 V N 7.307 127.196 119.914 -0.043 0.000 2.384 249 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 249 V C 0.118 176.253 176.094 0.068 0.000 1.020 249 V CA -0.426 61.802 62.300 -0.120 0.000 0.850 249 V CB 1.633 33.132 31.823 -0.540 0.000 0.987 249 V HN 0.510 nan 8.190 nan 0.000 0.436 250 L N 2.753 124.058 121.223 0.137 0.000 2.299 250 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 250 L C 0.179 177.179 176.870 0.215 0.000 1.012 250 L CA -0.567 54.398 54.840 0.207 0.000 0.816 250 L CB 1.943 44.120 42.059 0.198 0.000 1.355 250 L HN 0.597 nan 8.230 nan 0.000 0.457 251 S N -1.212 114.623 115.700 0.224 0.000 2.707 251 S HA 0.264 4.734 4.470 -0.000 0.000 0.312 251 S C 0.430 175.078 174.600 0.080 0.000 1.116 251 S CA -0.620 57.685 58.200 0.175 0.000 1.078 251 S CB 1.370 64.726 63.200 0.261 0.000 0.997 251 S HN 0.570 nan 8.310 nan 0.000 0.477 252 S N 3.702 119.334 115.700 -0.114 0.000 2.447 252 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 252 S C 0.399 174.629 174.600 -0.617 0.000 1.006 252 S CA 0.990 58.951 58.200 -0.399 0.000 0.957 252 S CB -0.284 62.400 63.200 -0.860 0.000 0.773 252 S HN 0.873 nan 8.310 nan 0.000 0.507 253 Y N 0.938 121.292 120.300 0.091 0.000 2.555 253 Y HA 0.467 5.017 4.550 -0.000 0.000 0.259 253 Y C 1.205 177.141 175.900 0.060 0.000 1.179 253 Y CA -0.626 57.502 58.100 0.047 0.000 1.230 253 Y CB -0.088 38.405 38.460 0.055 0.000 1.146 253 Y HN 0.056 nan 8.280 nan 0.000 0.526 254 S N -0.123 115.635 115.700 0.098 0.000 2.690 254 S HA 0.819 5.289 4.470 -0.000 0.000 0.285 254 S C -0.026 174.486 174.600 -0.147 0.000 1.135 254 S CA -0.496 57.769 58.200 0.107 0.000 1.020 254 S CB 0.696 64.061 63.200 0.275 0.000 1.159 254 S HN 0.204 nan 8.310 nan 0.000 0.534 255 A N 0.241 122.964 122.820 -0.162 0.000 2.312 255 A HA 0.651 4.971 4.320 -0.000 0.000 0.328 255 A C -0.896 176.507 177.584 -0.302 0.000 1.158 255 A CA -0.435 51.376 52.037 -0.378 0.000 0.821 255 A CB 0.150 19.023 19.000 -0.211 0.000 1.170 255 A HN 0.900 nan 8.150 nan 0.000 0.490 256 Y N 0.571 120.833 120.300 -0.064 0.000 2.675 256 Y HA 0.470 5.020 4.550 -0.000 0.000 0.248 256 Y C 1.049 176.961 175.900 0.020 0.000 1.161 256 Y CA -1.024 57.083 58.100 0.012 0.000 1.203 256 Y CB -0.939 37.434 38.460 -0.145 0.000 1.262 256 Y HN 0.661 nan 8.280 nan 0.000 0.544 257 G N 1.868 110.681 108.800 0.022 0.000 2.771 257 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.242 257 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.242 257 G C -0.276 174.474 174.900 -0.249 0.000 1.233 257 G CA -0.627 44.435 45.100 -0.064 0.000 0.858 257 G HN 0.435 nan 8.290 nan 0.000 0.591 258 R N 0.468 120.667 120.500 -0.503 0.000 2.316 258 R HA 0.401 4.741 4.340 -0.000 0.000 0.314 258 R C 1.252 177.188 176.300 -0.608 0.000 1.069 258 R CA 0.918 56.329 56.100 -1.149 0.000 0.959 258 R CB -0.108 29.805 30.300 -0.644 0.000 0.987 258 R HN 1.246 nan 8.270 nan 0.000 0.446 259 G N 2.588 111.077 108.800 -0.519 0.000 2.254 259 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.225 259 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.225 259 G C 0.244 175.167 174.900 0.039 0.000 1.003 259 G CA 0.240 45.287 45.100 -0.088 0.000 0.622 259 G HN 0.818 nan 8.290 nan 0.000 0.507 260 T N -0.319 114.255 114.554 0.032 0.000 2.802 260 T HA 0.513 4.863 4.350 -0.000 0.000 0.305 260 T C -0.696 174.116 174.700 0.188 0.000 1.053 260 T CA -0.289 61.867 62.100 0.093 0.000 1.058 260 T CB 1.724 70.623 68.868 0.052 0.000 0.988 260 T HN 0.004 nan 8.240 nan 0.000 0.539 261 P HA -0.119 nan 4.420 nan 0.000 0.215 261 P C 1.803 179.220 177.300 0.196 0.000 1.153 261 P CA 1.053 64.327 63.100 0.290 0.000 0.853 261 P CB 0.041 31.993 31.700 0.421 0.000 0.788 262 Q N -1.646 118.020 119.800 -0.224 0.000 2.084 262 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 262 Q C 2.152 178.138 176.000 -0.024 0.000 0.978 262 Q CA 1.353 56.705 55.803 -0.751 0.000 0.844 262 Q CB -0.629 27.384 28.738 -1.208 0.000 0.898 262 Q HN 0.175 nan 8.270 nan 0.000 0.426 263 Y N 1.112 121.463 120.300 0.085 0.000 2.070 263 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 263 Y C 2.319 178.389 175.900 0.284 0.000 1.148 263 Y CA 2.383 60.663 58.100 0.301 0.000 1.125 263 Y CB -0.732 37.899 38.460 0.284 0.000 0.975 263 Y HN 0.084 nan 8.280 nan 0.000 0.492 264 T N 0.181 115.049 114.554 0.522 0.000 2.624 264 T HA -0.332 4.018 4.350 -0.000 0.000 0.268 264 T C 1.336 176.176 174.700 0.233 0.000 1.041 264 T CA 2.030 64.344 62.100 0.357 0.000 1.159 264 T CB -1.010 68.050 68.868 0.320 0.000 0.863 264 T HN 0.729 nan 8.240 nan 0.000 0.434 265 W N 1.510 122.871 121.300 0.101 0.000 2.354 265 W HA -0.088 4.572 4.660 -0.000 0.000 0.315 265 W C 2.020 178.534 176.519 -0.009 0.000 1.206 265 W CA 0.735 58.139 57.345 0.099 0.000 1.290 265 W CB -0.787 28.829 29.460 0.260 0.000 1.152 265 W HN 0.153 nan 8.180 nan 0.000 0.489 266 L N 1.890 123.135 121.223 0.037 0.000 2.043 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 266 L C 2.520 179.124 176.870 -0.444 0.000 1.075 266 L CA 2.573 57.233 54.840 -0.299 0.000 0.752 266 L CB -1.279 40.629 42.059 -0.252 0.000 0.891 266 L HN 0.097 nan 8.230 nan 0.000 0.432 267 K N -0.481 119.674 120.400 -0.407 0.000 1.969 267 K HA -0.289 4.031 4.320 -0.000 0.000 0.216 267 K C 2.307 178.552 176.600 -0.590 0.000 1.048 267 K CA 2.047 57.874 56.287 -0.767 0.000 0.948 267 K CB -0.212 31.860 32.500 -0.714 0.000 0.726 267 K HN 0.109 nan 8.250 nan 0.000 0.442 268 K N 0.905 121.059 120.400 -0.411 0.000 2.044 268 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 268 K C 2.002 178.340 176.600 -0.437 0.000 1.049 268 K CA 2.083 58.167 56.287 -0.338 0.000 0.927 268 K CB -0.237 32.133 32.500 -0.217 0.000 0.713 268 K HN 0.194 nan 8.250 nan 0.000 0.443 269 E N 0.431 120.241 120.200 -0.650 0.000 2.085 269 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 269 E C 1.764 178.028 176.600 -0.561 0.000 0.994 269 E CA 1.415 57.392 56.400 -0.705 0.000 0.801 269 E CB -0.284 28.638 29.700 -1.297 0.000 0.743 269 E HN 0.339 nan 8.360 nan 0.000 0.453 270 L N -0.007 120.827 121.223 -0.649 0.000 2.079 270 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 270 L C 2.641 179.098 176.870 -0.688 0.000 1.081 270 L CA 1.524 55.890 54.840 -0.790 0.000 0.752 270 L CB -0.310 41.060 42.059 -1.149 0.000 0.896 270 L HN 0.130 nan 8.230 nan 0.000 0.433 271 R N -0.027 120.178 120.500 -0.492 0.000 2.189 271 R HA -0.115 4.225 4.340 -0.000 0.000 0.223 271 R C 1.803 178.007 176.300 -0.161 0.000 1.092 271 R CA 0.784 56.763 56.100 -0.203 0.000 0.989 271 R CB -0.105 30.100 30.300 -0.158 0.000 0.876 271 R HN 0.375 nan 8.270 nan 0.000 0.457 272 K N 0.638 120.910 120.400 -0.213 0.000 2.487 272 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 272 K C 0.136 176.662 176.600 -0.123 0.000 1.027 272 K CA 0.163 56.374 56.287 -0.127 0.000 1.054 272 K CB 0.495 32.939 32.500 -0.093 0.000 0.824 272 K HN -0.047 nan 8.250 nan 0.000 0.510 273 V N 2.433 122.199 119.914 -0.246 0.000 2.572 273 V HA 0.025 4.145 4.120 -0.000 0.000 0.291 273 V C 0.218 176.236 176.094 -0.126 0.000 1.039 273 V CA 0.095 62.200 62.300 -0.325 0.000 1.055 273 V CB 0.628 32.170 31.823 -0.468 0.000 0.969 273 V HN 0.109 nan 8.190 nan 0.000 0.482 274 K N 4.978 125.350 120.400 -0.046 0.000 2.464 274 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 274 K C 0.718 177.305 176.600 -0.021 0.000 1.000 274 K CA -0.713 55.565 56.287 -0.016 0.000 0.951 274 K CB 1.215 33.734 32.500 0.031 0.000 1.183 274 K HN 0.417 nan 8.250 nan 0.000 0.445 275 R N 0.368 120.796 120.500 -0.119 0.000 2.193 275 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 275 R C 1.345 177.662 176.300 0.029 0.000 1.110 275 R CA 1.082 57.075 56.100 -0.180 0.000 0.988 275 R CB -0.245 29.651 30.300 -0.672 0.000 0.871 275 R HN 0.520 nan 8.270 nan 0.000 0.458 276 S N 0.166 115.905 115.700 0.065 0.000 2.481 276 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 276 S C 1.739 176.438 174.600 0.164 0.000 0.996 276 S CA 0.751 59.101 58.200 0.251 0.000 0.942 276 S CB 0.179 63.488 63.200 0.181 0.000 0.768 276 S HN 0.420 nan 8.310 nan 0.000 0.520 277 E N 1.654 121.918 120.200 0.107 0.000 2.175 277 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 277 E C -0.243 176.416 176.600 0.099 0.000 0.934 277 E CA 0.881 57.334 56.400 0.089 0.000 0.870 277 E CB 0.549 30.299 29.700 0.084 0.000 0.838 277 E HN 0.546 nan 8.360 nan 0.000 0.474 278 T N 0.475 115.100 114.554 0.119 0.000 3.060 278 T HA 0.312 4.662 4.350 -0.000 0.000 0.367 278 T C -2.066 172.711 174.700 0.128 0.000 1.229 278 T CA -1.839 60.355 62.100 0.157 0.000 1.104 278 T CB 1.517 70.518 68.868 0.221 0.000 1.083 278 T HN -0.049 nan 8.240 nan 0.000 0.524 279 P HA -0.112 nan 4.420 nan 0.000 0.215 279 P C -0.117 177.088 177.300 -0.158 0.000 1.153 279 P CA 0.851 63.923 63.100 -0.047 0.000 0.853 279 P CB 0.000 31.544 31.700 -0.260 0.000 0.788 280 W N 0.982 122.413 121.300 0.218 0.000 2.387 280 W HA 0.391 5.051 4.660 -0.000 0.000 0.310 280 W C 0.173 176.765 176.519 0.123 0.000 1.181 280 W CA -0.834 56.634 57.345 0.205 0.000 1.333 280 W CB 0.236 29.854 29.460 0.263 0.000 1.286 280 W HN -0.134 nan 8.180 nan 0.000 0.455 281 L N 6.672 128.080 121.223 0.308 0.000 2.276 281 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 281 L C -0.727 176.177 176.870 0.057 0.000 1.024 281 L CA -0.642 54.285 54.840 0.145 0.000 0.826 281 L CB -0.028 42.065 42.059 0.056 0.000 1.211 281 L HN 0.306 nan 8.230 nan 0.000 0.422 282 I N 5.128 125.690 120.570 -0.014 0.000 2.493 282 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 282 I C -0.645 175.383 176.117 -0.148 0.000 0.998 282 I CA -0.984 60.229 61.300 -0.145 0.000 1.137 282 I CB 2.069 39.939 38.000 -0.215 0.000 1.310 282 I HN 0.219 nan 8.210 nan 0.000 0.445 283 V N 6.482 126.263 119.914 -0.222 0.000 2.628 283 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 283 V C -0.222 175.801 176.094 -0.119 0.000 1.045 283 V CA -0.579 61.593 62.300 -0.214 0.000 0.905 283 V CB 2.290 33.842 31.823 -0.451 0.000 0.997 283 V HN 0.457 nan 8.190 nan 0.000 0.436 284 L N 5.852 127.046 121.223 -0.048 0.000 2.354 284 L HA 0.841 5.181 4.340 -0.000 0.000 0.269 284 L C -0.395 176.508 176.870 0.055 0.000 1.005 284 L CA -0.514 54.340 54.840 0.024 0.000 0.819 284 L CB 1.857 43.932 42.059 0.027 0.000 1.311 284 L HN 0.768 nan 8.230 nan 0.000 0.423 285 M N -1.010 118.644 119.600 0.091 0.000 2.895 285 M HA 0.343 4.823 4.480 -0.000 0.000 0.271 285 M C -0.633 175.755 176.300 0.146 0.000 1.174 285 M CA -0.753 54.613 55.300 0.110 0.000 0.816 285 M CB 2.343 34.987 32.600 0.074 0.000 1.647 285 M HN 0.449 nan 8.290 nan 0.000 0.506 286 H N 0.726 119.816 119.070 0.033 0.000 2.316 286 H HA 0.390 4.946 4.556 -0.000 0.000 0.314 286 H C 0.264 175.599 175.328 0.013 0.000 1.057 286 H CA 1.936 58.022 56.048 0.063 0.000 1.402 286 H CB 0.387 30.216 29.762 0.111 0.000 1.443 286 H HN 0.659 nan 8.280 nan 0.000 0.559 287 S N 2.975 118.594 115.700 -0.136 0.000 2.505 287 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 287 S C -2.539 171.995 174.600 -0.110 0.000 1.274 287 S CA -1.522 56.552 58.200 -0.210 0.000 1.053 287 S CB 0.530 63.558 63.200 -0.287 0.000 0.919 287 S HN 0.295 nan 8.310 nan 0.000 0.490 288 P HA 0.150 nan 4.420 nan 0.000 0.280 288 P C 0.607 177.835 177.300 -0.121 0.000 1.244 288 P CA -0.401 62.675 63.100 -0.040 0.000 0.784 288 P CB 0.851 32.551 31.700 0.000 0.000 0.913 289 L N 2.085 123.213 121.223 -0.160 0.000 2.109 289 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 289 L C 0.603 177.054 176.870 -0.698 0.000 1.086 289 L CA 1.509 56.111 54.840 -0.398 0.000 0.760 289 L CB -0.458 41.384 42.059 -0.363 0.000 0.910 289 L HN 0.354 nan 8.230 nan 0.000 0.437 290 Y N 0.528 120.584 120.300 -0.407 0.000 2.356 290 Y HA 0.374 4.924 4.550 -0.000 0.000 0.334 290 Y C -0.092 175.720 175.900 -0.148 0.000 0.958 290 Y CA -0.839 56.993 58.100 -0.446 0.000 1.196 290 Y CB 0.980 39.049 38.460 -0.651 0.000 1.137 290 Y HN -0.008 nan 8.280 nan 0.000 0.485 291 N N 0.978 119.734 118.700 0.093 0.000 2.425 291 N HA 0.141 4.881 4.740 -0.000 0.000 0.289 291 N C -0.541 175.259 175.510 0.483 0.000 1.074 291 N CA -0.112 53.095 53.050 0.263 0.000 0.905 291 N CB 1.499 40.094 38.487 0.180 0.000 1.586 291 N HN 0.531 nan 8.380 nan 0.000 0.490 292 S N 1.679 117.648 115.700 0.448 0.000 2.572 292 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 292 S C -0.155 174.495 174.600 0.083 0.000 0.963 292 S CA -0.351 58.016 58.200 0.278 0.000 0.939 292 S CB -0.330 62.903 63.200 0.056 0.000 0.804 292 S HN 0.447 nan 8.310 nan 0.000 0.480 293 Y N 1.994 122.350 120.300 0.093 0.000 2.374 293 Y HA 0.457 5.007 4.550 0.000 0.000 0.322 293 Y C 1.669 177.595 175.900 0.044 0.000 1.275 293 Y CA -1.039 57.075 58.100 0.024 0.000 1.307 293 Y CB 0.527 39.012 38.460 0.042 0.000 1.282 293 Y HN 0.016 nan 8.280 nan 0.000 0.509 294 N N -0.614 118.194 118.700 0.179 0.000 2.250 294 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 294 N C 0.231 175.865 175.510 0.206 0.000 1.017 294 N CA 0.661 53.776 53.050 0.108 0.000 0.866 294 N CB -0.199 38.305 38.487 0.029 0.000 0.985 294 N HN 0.619 nan 8.380 nan 0.000 0.429 295 H N 1.470 120.562 119.070 0.037 0.000 3.046 295 H HA -0.072 4.484 4.556 -0.000 0.000 0.303 295 H C 0.127 175.396 175.328 -0.099 0.000 1.002 295 H CA 0.373 56.329 56.048 -0.154 0.000 1.460 295 H CB 0.054 29.646 29.762 -0.283 0.000 1.493 295 H HN 0.319 nan 8.280 nan 0.000 0.559 296 H N 2.406 121.377 119.070 -0.164 0.000 3.080 296 H HA -0.259 4.297 4.556 -0.000 0.000 0.254 296 H C -0.108 175.232 175.328 0.019 0.000 1.179 296 H CA 0.866 56.822 56.048 -0.155 0.000 1.144 296 H CB -2.141 27.426 29.762 -0.324 0.000 1.261 296 H HN 0.487 nan 8.280 nan 0.000 0.333 297 F N 2.108 122.096 119.950 0.063 0.000 2.602 297 F HA 0.120 4.647 4.527 -0.000 0.000 0.385 297 F C 1.486 177.305 175.800 0.032 0.000 1.063 297 F CA 1.128 59.163 58.000 0.058 0.000 1.233 297 F CB 0.187 39.220 39.000 0.055 0.000 1.067 297 F HN 0.296 nan 8.300 nan 0.000 0.564 298 M N 3.425 122.600 119.600 -0.707 0.000 2.872 298 M HA -0.307 4.173 4.480 -0.000 0.000 0.200 298 M C 0.946 177.063 176.300 -0.305 0.000 0.582 298 M CA 1.106 56.022 55.300 -0.640 0.000 0.706 298 M CB -1.530 30.591 32.600 -0.798 0.000 2.560 298 M HN 0.750 nan 8.290 nan 0.000 0.476 299 E N 0.104 120.203 120.200 -0.169 0.000 2.076 299 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 299 E C 2.005 178.511 176.600 -0.158 0.000 0.979 299 E CA 1.026 57.370 56.400 -0.094 0.000 0.807 299 E CB -0.035 29.675 29.700 0.017 0.000 0.761 299 E HN 0.756 nan 8.360 nan 0.000 0.454 300 G N 1.412 110.091 108.800 -0.201 0.000 2.615 300 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.213 300 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.213 300 G C 1.201 175.901 174.900 -0.332 0.000 1.135 300 G CA 0.299 45.241 45.100 -0.262 0.000 0.772 300 G HN 0.073 nan 8.290 nan 0.000 0.542 301 E N 1.255 121.263 120.200 -0.321 0.000 2.033 301 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 301 E C 2.926 179.337 176.600 -0.314 0.000 1.011 301 E CA 1.276 57.478 56.400 -0.329 0.000 0.815 301 E CB -0.834 28.695 29.700 -0.284 0.000 0.755 301 E HN 0.344 nan 8.360 nan 0.000 0.451 302 A N 1.448 124.114 122.820 -0.257 0.000 1.849 302 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 302 A C 2.345 179.627 177.584 -0.503 0.000 1.202 302 A CA 2.490 54.374 52.037 -0.256 0.000 0.629 302 A CB -0.853 18.092 19.000 -0.091 0.000 0.834 302 A HN 0.356 nan 8.150 nan 0.000 0.447 303 M N -1.131 118.051 119.600 -0.698 0.000 2.346 303 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 303 M C 2.177 177.997 176.300 -0.801 0.000 1.064 303 M CA 1.774 56.391 55.300 -1.138 0.000 1.083 303 M CB -0.127 31.893 32.600 -0.967 0.000 1.399 303 M HN 0.480 nan 8.290 nan 0.000 0.435 304 R N -0.425 119.751 120.500 -0.539 0.000 2.061 304 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 304 R C 2.182 178.218 176.300 -0.439 0.000 1.140 304 R CA 2.103 57.940 56.100 -0.439 0.000 0.940 304 R CB -0.725 29.307 30.300 -0.447 0.000 0.839 304 R HN 0.590 nan 8.270 nan 0.000 0.429 305 T N -0.921 113.393 114.554 -0.399 0.000 2.969 305 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 305 T C 1.588 176.053 174.700 -0.391 0.000 1.127 305 T CA 1.443 63.353 62.100 -0.316 0.000 1.102 305 T CB -0.015 68.714 68.868 -0.231 0.000 0.855 305 T HN 0.060 nan 8.240 nan 0.000 0.536 306 K N -0.823 119.196 120.400 -0.635 0.000 2.287 306 K HA 0.395 4.715 4.320 -0.000 0.000 0.199 306 K C 1.030 177.023 176.600 -1.011 0.000 1.061 306 K CA 0.332 56.117 56.287 -0.837 0.000 0.976 306 K CB 0.183 31.978 32.500 -1.176 0.000 0.898 306 K HN 0.403 nan 8.250 nan 0.000 0.492 307 F N 0.295 119.695 119.950 -0.917 0.000 2.724 307 F HA 0.330 4.857 4.527 0.000 0.000 0.306 307 F C 1.742 176.798 175.800 -1.240 0.000 1.100 307 F CA -0.548 56.661 58.000 -1.319 0.000 1.255 307 F CB -0.148 38.093 39.000 -1.265 0.000 1.072 307 F HN 0.073 nan 8.300 nan 0.000 0.589 308 E N 1.301 121.199 120.200 -0.505 0.000 2.049 308 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 308 E C 2.435 179.006 176.600 -0.047 0.000 1.007 308 E CA 1.707 58.004 56.400 -0.172 0.000 0.809 308 E CB -0.068 29.617 29.700 -0.024 0.000 0.749 308 E HN 0.214 nan 8.360 nan 0.000 0.450 309 A N 0.738 123.534 122.820 -0.040 0.000 1.903 309 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 309 A C 1.879 179.626 177.584 0.273 0.000 1.191 309 A CA 1.921 54.033 52.037 0.125 0.000 0.638 309 A CB -1.363 17.732 19.000 0.159 0.000 0.823 309 A HN 0.565 nan 8.150 nan 0.000 0.451 310 W N -0.932 120.331 121.300 -0.062 0.000 2.338 310 W HA -0.100 4.560 4.660 -0.000 0.000 0.304 310 W C 2.044 178.688 176.519 0.208 0.000 1.212 310 W CA 0.653 58.018 57.345 0.032 0.000 1.264 310 W CB -1.603 27.738 29.460 -0.199 0.000 1.142 310 W HN 0.366 nan 8.180 nan 0.000 0.512 311 F N -0.039 120.104 119.950 0.322 0.000 2.146 311 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 311 F C 2.299 178.205 175.800 0.177 0.000 1.096 311 F CA 0.681 58.798 58.000 0.195 0.000 1.275 311 F CB -1.681 37.394 39.000 0.125 0.000 1.008 311 F HN -0.296 nan 8.300 nan 0.000 0.480 312 V N 0.370 120.496 119.914 0.354 0.000 2.244 312 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 312 V C 2.442 178.635 176.094 0.166 0.000 1.042 312 V CA 2.095 64.528 62.300 0.222 0.000 1.006 312 V CB -0.915 31.014 31.823 0.177 0.000 0.641 312 V HN 0.249 nan 8.190 nan 0.000 0.446 313 K N -0.410 120.086 120.400 0.160 0.000 2.089 313 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 313 K C 1.863 178.375 176.600 -0.146 0.000 1.048 313 K CA 2.296 58.583 56.287 0.001 0.000 0.926 313 K CB -0.298 32.194 32.500 -0.013 0.000 0.714 313 K HN 0.567 nan 8.250 nan 0.000 0.448 314 Y N 0.469 120.809 120.300 0.067 0.000 2.457 314 Y HA 0.219 4.769 4.550 -0.000 0.000 0.263 314 Y C -0.214 175.708 175.900 0.036 0.000 1.164 314 Y CA 0.029 58.145 58.100 0.026 0.000 1.274 314 Y CB 0.460 38.923 38.460 0.005 0.000 1.097 314 Y HN -0.020 nan 8.280 nan 0.000 0.523 315 K N 0.282 120.784 120.400 0.169 0.000 3.244 315 K HA -0.155 4.165 4.320 -0.000 0.000 0.270 315 K C -0.150 176.520 176.600 0.116 0.000 1.016 315 K CA 0.532 56.891 56.287 0.120 0.000 0.754 315 K CB -1.870 30.680 32.500 0.084 0.000 1.326 315 K HN 0.223 nan 8.250 nan 0.000 0.465 316 V N -1.028 118.952 119.914 0.109 0.000 2.655 316 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 316 V C 1.414 177.510 176.094 0.003 0.000 1.044 316 V CA 0.176 62.487 62.300 0.019 0.000 1.095 316 V CB 1.142 32.898 31.823 -0.111 0.000 0.952 316 V HN 0.285 nan 8.190 nan 0.000 0.485 317 D N 3.360 123.797 120.400 0.063 0.000 2.075 317 D HA 0.007 4.647 4.640 -0.000 0.000 0.196 317 D C 0.680 176.972 176.300 -0.012 0.000 0.985 317 D CA 1.900 55.998 54.000 0.163 0.000 0.834 317 D CB 0.149 41.216 40.800 0.444 0.000 0.987 317 D HN 0.586 nan 8.370 nan 0.000 0.452 318 V N 0.034 119.799 119.914 -0.249 0.000 3.113 318 V HA 0.556 4.676 4.120 -0.000 0.000 0.316 318 V C -0.096 175.570 176.094 -0.712 0.000 1.125 318 V CA -0.887 61.058 62.300 -0.593 0.000 1.026 318 V CB 2.762 33.919 31.823 -1.110 0.000 1.080 318 V HN -0.155 nan 8.190 nan 0.000 0.444 319 V N 1.654 121.051 119.914 -0.863 0.000 2.532 319 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 319 V C -1.292 174.457 176.094 -0.575 0.000 1.036 319 V CA -0.216 61.710 62.300 -0.622 0.000 0.876 319 V CB 1.366 32.872 31.823 -0.528 0.000 1.012 319 V HN 0.668 nan 8.190 nan 0.000 0.432 320 F N 3.160 122.985 119.950 -0.209 0.000 2.421 320 F HA 0.877 5.404 4.527 -0.000 0.000 0.337 320 F C 0.622 176.382 175.800 -0.066 0.000 1.105 320 F CA -0.192 57.725 58.000 -0.138 0.000 1.049 320 F CB 1.859 40.760 39.000 -0.165 0.000 1.139 320 F HN 0.594 nan 8.300 nan 0.000 0.479 321 A N 1.167 124.078 122.820 0.151 0.000 2.524 321 A HA 0.947 5.267 4.320 -0.000 0.000 0.286 321 A C -0.364 177.255 177.584 0.058 0.000 1.203 321 A CA -0.099 51.985 52.037 0.078 0.000 0.736 321 A CB 1.179 20.198 19.000 0.030 0.000 1.322 321 A HN 0.884 nan 8.150 nan 0.000 0.424 322 G N -2.486 106.290 108.800 -0.040 0.000 3.340 322 G HA2 0.481 4.441 3.960 -0.000 0.000 0.176 322 G HA3 0.481 4.441 3.960 -0.000 0.000 0.176 322 G C 0.287 175.101 174.900 -0.144 0.000 1.103 322 G CA 1.130 46.214 45.100 -0.027 0.000 0.779 322 G HN 1.876 nan 8.290 nan 0.000 0.673 323 H N -2.571 116.267 119.070 -0.387 0.000 4.646 323 H HA -0.201 4.355 4.556 -0.000 0.000 0.103 323 H C 0.037 175.347 175.328 -0.029 0.000 0.618 323 H CA 1.492 57.342 56.048 -0.330 0.000 1.198 323 H CB -1.037 28.358 29.762 -0.612 0.000 0.575 323 H HN 0.406 nan 8.280 nan 0.000 0.644 324 V N 2.168 122.062 119.914 -0.034 0.000 2.334 324 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 324 V C 0.172 176.245 176.094 -0.036 0.000 1.016 324 V CA -0.287 61.942 62.300 -0.118 0.000 0.832 324 V CB 1.058 32.761 31.823 -0.201 0.000 0.999 324 V HN 0.429 nan 8.190 nan 0.000 0.439 325 H N 4.498 123.573 119.070 0.008 0.000 3.356 325 H HA 0.547 5.103 4.556 -0.000 0.000 0.260 325 H C 0.530 175.774 175.328 -0.139 0.000 1.570 325 H CA 0.414 56.460 56.048 -0.002 0.000 1.547 325 H CB 0.226 30.000 29.762 0.020 0.000 1.774 325 H HN 0.868 nan 8.280 nan 0.000 0.542 326 A N 1.824 124.616 122.820 -0.048 0.000 2.375 326 A HA 0.355 4.675 4.320 -0.000 0.000 0.299 326 A C -2.294 175.277 177.584 -0.022 0.000 1.044 326 A CA -0.822 51.143 52.037 -0.120 0.000 0.585 326 A CB 0.753 19.459 19.000 -0.490 0.000 1.438 326 A HN 0.365 nan 8.150 nan 0.000 0.574 327 Y N 0.587 120.769 120.300 -0.197 0.000 2.536 327 Y HA 0.776 5.326 4.550 -0.000 0.000 0.347 327 Y C -0.467 175.280 175.900 -0.254 0.000 1.000 327 Y CA -0.269 57.613 58.100 -0.363 0.000 1.051 327 Y CB 1.905 39.776 38.460 -0.983 0.000 1.259 327 Y HN 1.059 nan 8.280 nan 0.000 0.468 328 E N 4.298 123.902 120.200 -0.994 0.000 2.388 328 E HA 0.412 4.762 4.350 -0.000 0.000 0.282 328 E C -2.068 174.075 176.600 -0.762 0.000 1.026 328 E CA -0.860 55.085 56.400 -0.758 0.000 0.820 328 E CB 1.703 31.337 29.700 -0.111 0.000 1.226 328 E HN 0.808 nan 8.360 nan 0.000 0.432 329 R N 1.848 122.060 120.500 -0.480 0.000 2.795 329 R HA 0.672 5.012 4.340 -0.000 0.000 0.275 329 R C -1.309 174.963 176.300 -0.047 0.000 0.981 329 R CA -0.477 55.500 56.100 -0.205 0.000 0.917 329 R CB 2.228 32.500 30.300 -0.048 0.000 1.202 329 R HN 0.538 nan 8.270 nan 0.000 0.469 330 S N 0.586 116.287 115.700 0.001 0.000 2.709 330 S HA 0.414 4.884 4.470 -0.000 0.000 0.302 330 S C -1.295 173.312 174.600 0.012 0.000 1.127 330 S CA -0.894 57.330 58.200 0.040 0.000 0.905 330 S CB 1.692 64.935 63.200 0.073 0.000 1.151 330 S HN 0.485 nan 8.310 nan 0.000 0.510 331 E N 1.446 121.652 120.200 0.010 0.000 2.319 331 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 331 E C -0.357 176.232 176.600 -0.018 0.000 1.050 331 E CA -0.369 56.025 56.400 -0.010 0.000 0.878 331 E CB 0.560 30.260 29.700 -0.000 0.000 1.066 331 E HN 0.360 nan 8.360 nan 0.000 0.406 332 R N 0.898 121.388 120.500 -0.016 0.000 2.399 332 R HA 0.209 4.549 4.340 -0.000 0.000 0.324 332 R C -0.440 175.858 176.300 -0.003 0.000 1.030 332 R CA 0.065 56.166 56.100 0.001 0.000 0.984 332 R CB 0.162 30.467 30.300 0.009 0.000 0.961 332 R HN 0.126 nan 8.270 nan 0.000 0.433 333 V N 1.933 121.839 119.914 -0.014 0.000 2.971 333 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 333 V C -0.268 175.810 176.094 -0.026 0.000 1.130 333 V CA -0.615 61.637 62.300 -0.081 0.000 0.964 333 V CB 2.393 34.054 31.823 -0.270 0.000 1.029 333 V HN 0.921 nan 8.190 nan 0.000 0.427 334 S N 2.555 118.272 115.700 0.028 0.000 2.751 334 S HA 0.731 5.201 4.470 -0.000 0.000 0.310 334 S C -0.580 174.091 174.600 0.118 0.000 1.128 334 S CA -0.453 57.822 58.200 0.124 0.000 0.931 334 S CB 2.210 65.480 63.200 0.117 0.000 1.177 334 S HN 0.863 nan 8.310 nan 0.000 0.530 335 N N 0.281 119.061 118.700 0.133 0.000 2.728 335 N HA 0.121 4.861 4.740 -0.000 0.000 0.221 335 N C -0.467 175.083 175.510 0.067 0.000 1.412 335 N CA -0.123 52.983 53.050 0.093 0.000 1.003 335 N CB -0.338 38.206 38.487 0.095 0.000 1.525 335 N HN 0.796 nan 8.380 nan 0.000 0.552 336 I N -2.116 118.499 120.570 0.074 0.000 3.805 336 I HA 0.568 4.738 4.170 -0.000 0.000 0.337 336 I C 0.750 176.908 176.117 0.070 0.000 1.539 336 I CA -0.319 61.019 61.300 0.064 0.000 1.176 336 I CB 0.555 38.596 38.000 0.069 0.000 1.248 336 I HN 0.114 nan 8.210 nan 0.000 0.437 337 A N 0.274 123.146 122.820 0.087 0.000 2.167 337 A HA 0.157 4.477 4.320 -0.000 0.000 0.208 337 A C 0.724 178.375 177.584 0.113 0.000 1.198 337 A CA -0.142 51.945 52.037 0.083 0.000 0.863 337 A CB -0.187 18.857 19.000 0.073 0.000 0.904 337 A HN 0.506 nan 8.150 nan 0.000 0.484 338 Y N 2.015 122.310 120.300 -0.008 0.000 2.712 338 Y HA 0.186 4.736 4.550 -0.000 0.000 0.333 338 Y C 0.156 176.046 175.900 -0.017 0.000 1.225 338 Y CA 0.432 58.524 58.100 -0.014 0.000 1.499 338 Y CB 0.691 39.136 38.460 -0.025 0.000 1.288 338 Y HN 0.035 nan 8.280 nan 0.000 0.575 339 K N 8.186 128.245 120.400 -0.568 0.000 3.209 339 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 339 K C 0.309 176.485 176.600 -0.706 0.000 1.109 339 K CA -0.019 55.987 56.287 -0.469 0.000 0.968 339 K CB 0.142 32.510 32.500 -0.219 0.000 0.732 339 K HN 0.790 nan 8.250 nan 0.000 0.450 340 I N -0.872 118.761 120.570 -1.560 0.000 4.859 340 I HA -0.434 3.736 4.170 -0.000 0.000 0.039 340 I C 1.817 177.651 176.117 -0.473 0.000 0.634 340 I CA 2.873 63.571 61.300 -1.002 0.000 0.411 340 I CB -2.432 35.363 38.000 -0.342 0.000 0.442 340 I HN 0.357 nan 8.210 nan 0.000 0.151 341 T N -0.292 114.105 114.554 -0.262 0.000 3.088 341 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 341 T C 0.995 175.652 174.700 -0.072 0.000 1.122 341 T CA 1.059 63.097 62.100 -0.102 0.000 1.095 341 T CB -0.474 68.350 68.868 -0.074 0.000 0.930 341 T HN 0.668 nan 8.240 nan 0.000 0.508 342 D N 1.437 121.761 120.400 -0.127 0.000 2.336 342 D HA 0.115 4.755 4.640 -0.000 0.000 0.229 342 D C 1.764 178.089 176.300 0.041 0.000 1.061 342 D CA 0.556 54.529 54.000 -0.045 0.000 0.875 342 D CB -0.948 39.813 40.800 -0.065 0.000 0.904 342 D HN 0.510 nan 8.370 nan 0.000 0.525 343 G N 0.910 109.782 108.800 0.119 0.000 2.216 343 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 343 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 343 G C 0.662 175.666 174.900 0.173 0.000 0.981 343 G CA 0.571 45.770 45.100 0.165 0.000 0.658 343 G HN 0.488 nan 8.290 nan 0.000 0.539 344 L N 1.297 122.636 121.223 0.194 0.000 2.672 344 L HA 0.243 4.583 4.340 -0.000 0.000 0.238 344 L C 1.607 178.588 176.870 0.185 0.000 1.392 344 L CA 0.069 55.000 54.840 0.153 0.000 1.238 344 L CB -0.312 41.812 42.059 0.109 0.000 1.548 344 L HN 0.563 nan 8.230 nan 0.000 0.423 345 C N -2.511 116.862 119.300 0.122 0.000 2.361 345 C HA 0.498 4.958 4.460 -0.000 0.000 0.336 345 C C 0.530 175.503 174.990 -0.028 0.000 1.406 345 C CA -0.476 58.518 59.018 -0.040 0.000 1.763 345 C CB -1.001 26.542 27.740 -0.329 0.000 2.761 345 C HN 0.429 nan 8.230 nan 0.000 0.566 346 T N 2.909 117.480 114.554 0.029 0.000 2.928 346 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 346 T C -2.884 171.856 174.700 0.068 0.000 1.000 346 T CA -0.387 61.743 62.100 0.049 0.000 0.989 346 T CB 1.871 70.771 68.868 0.054 0.000 1.005 346 T HN 0.141 nan 8.240 nan 0.000 0.442 347 P HA 0.185 nan 4.420 nan 0.000 0.262 347 P C -0.683 176.660 177.300 0.072 0.000 1.182 347 P CA -0.256 62.898 63.100 0.090 0.000 0.761 347 P CB 0.290 32.071 31.700 0.134 0.000 0.795 348 V N 0.285 120.226 119.914 0.045 0.000 2.914 348 V HA 0.530 4.650 4.120 -0.000 0.000 0.314 348 V C -0.089 176.017 176.094 0.021 0.000 1.084 348 V CA -1.444 60.878 62.300 0.036 0.000 0.963 348 V CB 2.029 33.874 31.823 0.037 0.000 1.025 348 V HN 0.301 nan 8.190 nan 0.000 0.432 349 K N 1.706 122.117 120.400 0.018 0.000 2.401 349 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 349 K C -0.882 175.728 176.600 0.018 0.000 1.018 349 K CA 0.041 56.335 56.287 0.011 0.000 0.981 349 K CB 0.459 32.965 32.500 0.010 0.000 0.933 349 K HN 0.998 nan 8.250 nan 0.000 0.477 350 D N 3.005 123.418 120.400 0.021 0.000 2.936 350 D HA 0.084 4.724 4.640 -0.000 0.000 0.238 350 D C -0.106 176.213 176.300 0.032 0.000 1.248 350 D CA -0.333 53.686 54.000 0.031 0.000 0.903 350 D CB 1.651 42.480 40.800 0.048 0.000 1.544 350 D HN 0.482 nan 8.370 nan 0.000 0.543 351 Q N 1.392 121.208 119.800 0.026 0.000 2.444 351 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 351 Q C 0.938 176.961 176.000 0.038 0.000 0.948 351 Q CA 0.321 56.142 55.803 0.029 0.000 0.946 351 Q CB 0.546 29.295 28.738 0.019 0.000 1.027 351 Q HN 0.305 nan 8.270 nan 0.000 0.513 352 S N 0.066 115.791 115.700 0.041 0.000 2.517 352 S HA 0.219 4.689 4.470 -0.000 0.000 0.214 352 S C 0.777 175.420 174.600 0.071 0.000 0.991 352 S CA -0.036 58.194 58.200 0.049 0.000 0.906 352 S CB 0.393 63.616 63.200 0.038 0.000 0.789 352 S HN 0.342 nan 8.310 nan 0.000 0.513 353 A N 3.464 126.329 122.820 0.075 0.000 2.340 353 A HA 0.557 4.877 4.320 -0.000 0.000 0.268 353 A C -2.343 175.256 177.584 0.025 0.000 1.100 353 A CA -1.534 50.559 52.037 0.093 0.000 0.803 353 A CB 0.065 19.145 19.000 0.134 0.000 1.043 353 A HN 0.124 nan 8.150 nan 0.000 0.488 354 P HA 0.239 nan 4.420 nan 0.000 0.276 354 P C -0.664 176.450 177.300 -0.311 0.000 1.252 354 P CA -0.231 62.733 63.100 -0.227 0.000 0.802 354 P CB 0.808 32.227 31.700 -0.467 0.000 1.035 355 V N 2.206 122.001 119.914 -0.198 0.000 2.385 355 V HA 0.105 4.225 4.120 -0.000 0.000 0.269 355 V C -0.171 175.748 176.094 -0.292 0.000 1.043 355 V CA -0.180 62.050 62.300 -0.116 0.000 0.906 355 V CB -0.726 31.145 31.823 0.082 0.000 0.995 355 V HN 0.337 nan 8.190 nan 0.000 0.467 356 Y N 5.533 125.758 120.300 -0.125 0.000 2.404 356 Y HA 0.526 5.076 4.550 -0.000 0.000 0.344 356 Y C 0.400 176.197 175.900 -0.172 0.000 0.995 356 Y CA -0.348 57.668 58.100 -0.139 0.000 1.201 356 Y CB 0.528 38.997 38.460 0.016 0.000 1.151 356 Y HN 0.430 nan 8.280 nan 0.000 0.517 357 I N 2.953 123.418 120.570 -0.176 0.000 2.493 357 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 357 I C -0.175 175.941 176.117 -0.002 0.000 0.998 357 I CA -0.801 60.412 61.300 -0.144 0.000 1.137 357 I CB 2.298 40.134 38.000 -0.275 0.000 1.310 357 I HN 0.554 nan 8.210 nan 0.000 0.445 358 T N 5.124 119.692 114.554 0.023 0.000 2.840 358 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 358 T C -0.229 174.568 174.700 0.161 0.000 0.991 358 T CA -0.599 61.546 62.100 0.075 0.000 0.964 358 T CB 1.127 70.006 68.868 0.019 0.000 0.954 358 T HN 0.462 nan 8.240 nan 0.000 0.438 359 I N 1.090 121.781 120.570 0.202 0.000 3.176 359 I HA 0.438 4.608 4.170 -0.000 0.000 0.339 359 I C 0.834 177.062 176.117 0.184 0.000 1.505 359 I CA -0.735 60.712 61.300 0.246 0.000 0.969 359 I CB -0.242 37.929 38.000 0.285 0.000 1.636 359 I HN 0.840 nan 8.210 nan 0.000 0.523 360 G N 2.256 111.153 108.800 0.162 0.000 3.374 360 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.252 360 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.252 360 G C 0.321 175.386 174.900 0.275 0.000 1.326 360 G CA 0.158 45.389 45.100 0.218 0.000 1.133 360 G HN 0.646 nan 8.290 nan 0.000 0.528 361 D N -0.726 119.835 120.400 0.268 0.000 2.643 361 D HA 0.304 4.944 4.640 -0.000 0.000 0.244 361 D C 1.487 178.045 176.300 0.430 0.000 1.257 361 D CA -0.075 54.132 54.000 0.345 0.000 0.831 361 D CB 0.476 41.473 40.800 0.329 0.000 1.043 361 D HN 0.072 nan 8.370 nan 0.000 0.488 362 A N -0.261 122.731 122.820 0.286 0.000 2.169 362 A HA 0.529 4.849 4.320 -0.000 0.000 0.212 362 A C 1.774 179.417 177.584 0.098 0.000 1.153 362 A CA 0.988 53.156 52.037 0.219 0.000 0.756 362 A CB 0.019 19.119 19.000 0.166 0.000 0.813 362 A HN 0.552 nan 8.150 nan 0.000 0.471 363 G N -0.704 108.110 108.800 0.022 0.000 3.768 363 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 363 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 363 G C 0.437 175.116 174.900 -0.369 0.000 1.058 363 G CA 0.508 45.385 45.100 -0.371 0.000 0.890 363 G HN 1.028 nan 8.290 nan 0.000 0.393 364 N N 0.537 119.046 118.700 -0.319 0.000 1.165 364 N HA -0.365 4.375 4.740 -0.000 0.000 0.104 364 N C 0.970 176.135 175.510 -0.576 0.000 0.736 364 N CA 2.175 54.796 53.050 -0.715 0.000 0.825 364 N CB -1.501 36.264 38.487 -1.203 0.000 1.022 364 N HN 1.213 nan 8.380 nan 0.000 0.678 365 Y N -0.450 119.496 120.300 -0.590 0.000 2.775 365 Y HA 0.579 5.128 4.550 -0.000 0.000 0.349 365 Y C 1.688 177.489 175.900 -0.164 0.000 1.094 365 Y CA -0.505 57.396 58.100 -0.332 0.000 1.467 365 Y CB -0.748 37.535 38.460 -0.296 0.000 1.272 365 Y HN 0.914 nan 8.280 nan 0.000 0.515 366 G N 0.023 108.665 108.800 -0.263 0.000 2.198 366 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 366 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 366 G C -0.598 174.374 174.900 0.119 0.000 1.042 366 G CA 0.173 45.203 45.100 -0.116 0.000 0.791 366 G HN 0.419 nan 8.290 nan 0.000 0.502 367 V N 1.538 121.458 119.914 0.010 0.000 2.531 367 V HA 0.568 4.688 4.120 -0.000 0.000 0.301 367 V C 0.274 176.394 176.094 0.042 0.000 1.034 367 V CA -1.145 61.174 62.300 0.032 0.000 0.865 367 V CB 1.879 33.627 31.823 -0.125 0.000 0.995 367 V HN 0.253 nan 8.190 nan 0.000 0.424 368 I N 3.191 123.707 120.570 -0.090 0.000 2.428 368 I HA 0.399 4.569 4.170 -0.000 0.000 0.296 368 I C -0.176 175.876 176.117 -0.107 0.000 0.985 368 I CA -0.336 60.820 61.300 -0.240 0.000 1.260 368 I CB 1.961 39.651 38.000 -0.516 0.000 1.389 368 I HN 0.575 nan 8.210 nan 0.000 0.484 369 D N 4.245 124.598 120.400 -0.077 0.000 2.313 369 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 369 D C 0.839 177.175 176.300 0.061 0.000 1.142 369 D CA 0.091 54.053 54.000 -0.063 0.000 0.847 369 D CB 1.527 42.273 40.800 -0.090 0.000 1.082 369 D HN 0.555 nan 8.370 nan 0.000 0.480 370 S N 1.780 117.522 115.700 0.070 0.000 2.524 370 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 370 S C 0.797 175.444 174.600 0.078 0.000 1.040 370 S CA -0.416 57.845 58.200 0.102 0.000 0.915 370 S CB 0.134 63.346 63.200 0.021 0.000 0.831 370 S HN 0.188 nan 8.310 nan 0.000 0.492 371 N N 3.611 122.350 118.700 0.064 0.000 2.434 371 N HA 0.220 4.960 4.740 -0.000 0.000 0.273 371 N C -0.307 175.212 175.510 0.015 0.000 1.210 371 N CA 0.048 53.105 53.050 0.013 0.000 0.992 371 N CB -0.113 38.375 38.487 0.001 0.000 1.355 371 N HN 0.627 nan 8.380 nan 0.000 0.495 372 M N 1.523 121.042 119.600 -0.134 0.000 2.404 372 M HA 0.488 4.968 4.480 -0.000 0.000 0.338 372 M C -0.042 176.098 176.300 -0.267 0.000 1.150 372 M CA -1.003 54.097 55.300 -0.333 0.000 1.016 372 M CB 1.262 33.422 32.600 -0.733 0.000 1.672 372 M HN -0.010 nan 8.290 nan 0.000 0.448 373 I N 2.689 123.086 120.570 -0.287 0.000 2.872 373 I HA -0.041 4.129 4.170 -0.000 0.000 0.291 373 I C 0.408 176.375 176.117 -0.250 0.000 1.216 373 I CA 0.758 61.884 61.300 -0.291 0.000 1.424 373 I CB 0.188 37.947 38.000 -0.400 0.000 1.351 373 I HN 0.601 nan 8.210 nan 0.000 0.592 374 Q N 5.595 125.274 119.800 -0.202 0.000 2.359 374 Q HA 0.519 4.859 4.340 -0.000 0.000 0.274 374 Q C -2.297 173.618 176.000 -0.141 0.000 1.074 374 Q CA -1.507 54.197 55.803 -0.165 0.000 0.810 374 Q CB 2.044 30.702 28.738 -0.133 0.000 1.342 374 Q HN 0.466 nan 8.270 nan 0.000 0.427 375 P HA 0.194 nan 4.420 nan 0.000 0.282 375 P C -0.743 176.453 177.300 -0.175 0.000 1.259 375 P CA -0.594 62.425 63.100 -0.135 0.000 0.826 375 P CB 0.978 32.616 31.700 -0.103 0.000 1.064 376 Q N 2.550 122.241 119.800 -0.182 0.000 2.362 376 Q HA 0.033 4.373 4.340 -0.000 0.000 0.305 376 Q C -1.651 174.195 176.000 -0.257 0.000 1.120 376 Q CA -0.999 54.669 55.803 -0.225 0.000 1.011 376 Q CB 0.006 28.637 28.738 -0.179 0.000 1.048 376 Q HN 0.261 nan 8.270 nan 0.000 0.386 377 P HA -0.022 nan 4.420 nan 0.000 0.272 377 P C -0.322 176.712 177.300 -0.443 0.000 1.240 377 P CA -0.045 62.776 63.100 -0.465 0.000 0.791 377 P CB 0.828 32.059 31.700 -0.781 0.000 0.978 378 E N 1.396 121.432 120.200 -0.273 0.000 2.065 378 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 378 E C 2.009 178.548 176.600 -0.101 0.000 1.016 378 E CA 2.184 58.504 56.400 -0.134 0.000 0.818 378 E CB -1.917 27.760 29.700 -0.038 0.000 0.749 378 E HN 0.663 nan 8.360 nan 0.000 0.453 379 Y N 0.948 121.220 120.300 -0.047 0.000 2.241 379 Y HA -0.083 4.467 4.550 -0.000 0.000 0.286 379 Y C 1.192 177.043 175.900 -0.082 0.000 1.166 379 Y CA 0.788 58.832 58.100 -0.094 0.000 1.203 379 Y CB -0.955 37.420 38.460 -0.141 0.000 0.977 379 Y HN -0.047 nan 8.280 nan 0.000 0.529 380 S N 0.653 116.300 115.700 -0.089 0.000 2.455 380 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 380 S C 1.129 175.713 174.600 -0.026 0.000 1.216 380 S CA -0.072 58.115 58.200 -0.022 0.000 1.055 380 S CB 0.697 63.787 63.200 -0.183 0.000 0.939 380 S HN 0.629 nan 8.310 nan 0.000 0.494 381 A N 4.866 127.701 122.820 0.025 0.000 1.984 381 A HA 0.420 4.740 4.320 -0.000 0.000 0.214 381 A C 0.250 177.932 177.584 0.162 0.000 1.173 381 A CA 0.262 52.334 52.037 0.059 0.000 0.673 381 A CB 0.031 19.064 19.000 0.055 0.000 0.830 381 A HN 0.942 nan 8.150 nan 0.000 0.453 382 F N -0.385 119.514 119.950 -0.085 0.000 2.652 382 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 382 F C -1.534 174.171 175.800 -0.158 0.000 1.115 382 F CA -1.278 56.678 58.000 -0.073 0.000 1.053 382 F CB 0.773 39.770 39.000 -0.005 0.000 1.297 382 F HN 0.218 nan 8.300 nan 0.000 0.471 383 R N 3.721 123.730 120.500 -0.817 0.000 2.651 383 R HA 0.795 5.135 4.340 -0.000 0.000 0.278 383 R C -1.750 174.157 176.300 -0.655 0.000 1.010 383 R CA -1.038 54.615 56.100 -0.744 0.000 0.896 383 R CB 2.553 32.608 30.300 -0.408 0.000 1.211 383 R HN 0.661 nan 8.270 nan 0.000 0.456 384 E N 1.363 121.335 120.200 -0.381 0.000 2.363 384 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 384 E C -1.458 175.234 176.600 0.152 0.000 0.953 384 E CA -0.971 55.382 56.400 -0.078 0.000 0.778 384 E CB 2.166 31.904 29.700 0.065 0.000 1.220 384 E HN 0.785 nan 8.360 nan 0.000 0.431 385 A N 2.786 125.712 122.820 0.177 0.000 3.078 385 A HA 0.494 4.814 4.320 -0.000 0.000 0.279 385 A C -0.600 177.040 177.584 0.094 0.000 1.594 385 A CA -0.096 52.036 52.037 0.159 0.000 1.301 385 A CB 0.009 19.092 19.000 0.138 0.000 1.162 385 A HN 0.307 nan 8.150 nan 0.000 0.585 386 S N -0.268 115.564 115.700 0.220 0.000 2.667 386 S HA 0.775 5.245 4.470 -0.000 0.000 0.292 386 S C -0.897 173.803 174.600 0.167 0.000 1.126 386 S CA -0.389 57.907 58.200 0.161 0.000 0.881 386 S CB 0.745 64.120 63.200 0.292 0.000 1.132 386 S HN 0.399 nan 8.310 nan 0.000 0.492 387 F N 1.382 121.434 119.950 0.171 0.000 2.385 387 F HA 0.731 5.258 4.527 -0.000 0.000 0.336 387 F C 1.116 176.973 175.800 0.094 0.000 1.100 387 F CA 0.203 58.284 58.000 0.135 0.000 1.116 387 F CB 1.358 40.386 39.000 0.047 0.000 1.166 387 F HN 0.725 nan 8.300 nan 0.000 0.511 388 G N 1.218 110.246 108.800 0.379 0.000 2.342 388 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 388 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 388 G C -2.000 173.089 174.900 0.316 0.000 1.313 388 G CA -0.776 44.432 45.100 0.181 0.000 0.830 388 G HN 0.879 nan 8.290 nan 0.000 0.506 389 H N -2.308 116.837 119.070 0.125 0.000 2.949 389 H HA 0.887 5.443 4.556 -0.000 0.000 0.310 389 H C 0.186 175.612 175.328 0.164 0.000 1.405 389 H CA -0.690 55.436 56.048 0.131 0.000 1.253 389 H CB 1.748 31.545 29.762 0.058 0.000 1.932 389 H HN 1.149 nan 8.280 nan 0.000 0.602 390 G N -0.183 108.703 108.800 0.144 0.000 2.680 390 G HA2 0.575 4.535 3.960 -0.000 0.000 0.290 390 G HA3 0.575 4.535 3.960 -0.000 0.000 0.290 390 G C -1.499 173.414 174.900 0.022 0.000 1.355 390 G CA -1.137 43.958 45.100 -0.009 0.000 0.903 390 G HN 0.463 nan 8.290 nan 0.000 0.474 391 M N 0.502 119.993 119.600 -0.182 0.000 2.378 391 M HA 0.406 4.886 4.480 -0.000 0.000 0.289 391 M C -2.023 174.270 176.300 -0.012 0.000 1.136 391 M CA -0.638 54.645 55.300 -0.028 0.000 0.917 391 M CB 2.222 34.779 32.600 -0.071 0.000 1.669 391 M HN 0.513 nan 8.290 nan 0.000 0.461 392 F N 2.881 122.838 119.950 0.012 0.000 2.552 392 F HA 0.346 4.873 4.527 -0.000 0.000 0.369 392 F C -0.364 175.446 175.800 0.017 0.000 1.112 392 F CA -0.675 57.367 58.000 0.070 0.000 1.129 392 F CB 0.436 39.512 39.000 0.127 0.000 1.360 392 F HN 0.464 nan 8.300 nan 0.000 0.473 393 D N 6.458 126.700 120.400 -0.264 0.000 2.393 393 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 393 D C 0.100 176.252 176.300 -0.247 0.000 1.192 393 D CA 0.051 53.943 54.000 -0.180 0.000 0.882 393 D CB 0.491 41.212 40.800 -0.131 0.000 1.038 393 D HN 0.454 nan 8.370 nan 0.000 0.499 394 I N 4.666 125.162 120.570 -0.123 0.000 2.452 394 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 394 I C 1.603 177.779 176.117 0.098 0.000 1.079 394 I CA -0.191 61.039 61.300 -0.115 0.000 1.387 394 I CB 0.929 38.928 38.000 -0.002 0.000 1.404 394 I HN 0.195 nan 8.210 nan 0.000 0.522 395 K N 4.780 125.314 120.400 0.224 0.000 2.230 395 K HA 0.273 4.593 4.320 -0.000 0.000 0.219 395 K C 0.402 177.190 176.600 0.313 0.000 1.033 395 K CA 0.695 57.159 56.287 0.295 0.000 0.937 395 K CB 0.020 32.772 32.500 0.420 0.000 1.018 395 K HN 0.540 nan 8.250 nan 0.000 0.463 396 N N 0.438 119.391 118.700 0.422 0.000 3.061 396 N HA 0.155 4.895 4.740 -0.000 0.000 0.346 396 N C 0.901 176.672 175.510 0.435 0.000 1.392 396 N CA -0.348 52.891 53.050 0.315 0.000 0.762 396 N CB 0.605 39.233 38.487 0.235 0.000 1.367 396 N HN 0.040 nan 8.380 nan 0.000 0.607 397 R N -0.662 119.935 120.500 0.162 0.000 2.310 397 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 397 R C 0.603 176.902 176.300 -0.001 0.000 0.933 397 R CA 1.013 57.076 56.100 -0.062 0.000 1.054 397 R CB -0.406 29.558 30.300 -0.560 0.000 0.985 397 R HN 0.583 nan 8.270 nan 0.000 0.489 398 T N -3.407 111.334 114.554 0.312 0.000 2.964 398 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 398 T C 0.515 175.656 174.700 0.735 0.000 1.000 398 T CA -0.153 62.223 62.100 0.460 0.000 0.992 398 T CB -0.006 69.065 68.868 0.339 0.000 1.087 398 T HN 0.198 nan 8.240 nan 0.000 0.489 399 H N 0.946 120.487 119.070 0.785 0.000 2.524 399 H HA 0.755 5.311 4.556 -0.000 0.000 0.353 399 H C -1.076 174.710 175.328 0.763 0.000 1.136 399 H CA -0.821 55.755 56.048 0.879 0.000 1.193 399 H CB 2.119 32.272 29.762 0.653 0.000 1.558 399 H HN 0.439 nan 8.280 nan 0.000 0.515 400 A N 2.717 125.891 122.820 0.589 0.000 2.488 400 A HA 0.207 4.527 4.320 -0.000 0.000 0.295 400 A C -1.591 175.871 177.584 -0.202 0.000 1.045 400 A CA -0.656 51.260 52.037 -0.201 0.000 0.703 400 A CB 1.417 19.655 19.000 -1.270 0.000 1.271 400 A HN 0.874 nan 8.150 nan 0.000 0.400 401 H N 3.360 122.050 119.070 -0.634 0.000 2.595 401 H HA 0.510 5.066 4.556 -0.000 0.000 0.313 401 H C -1.560 173.482 175.328 -0.477 0.000 1.023 401 H CA -0.417 55.116 56.048 -0.859 0.000 1.218 401 H CB 0.624 29.401 29.762 -1.642 0.000 1.403 401 H HN 0.585 nan 8.280 nan 0.000 0.477 402 F N 3.872 123.468 119.950 -0.590 0.000 2.382 402 F HA 0.338 4.865 4.527 -0.000 0.000 0.331 402 F C -0.603 174.903 175.800 -0.489 0.000 1.121 402 F CA 0.005 57.835 58.000 -0.283 0.000 1.183 402 F CB 1.016 40.246 39.000 0.383 0.000 1.207 402 F HN 0.464 nan 8.300 nan 0.000 0.555 403 S N 3.279 118.166 115.700 -1.355 0.000 2.579 403 S HA 0.417 4.887 4.470 -0.000 0.000 0.272 403 S C -2.127 171.967 174.600 -0.842 0.000 1.141 403 S CA -0.710 56.988 58.200 -0.836 0.000 0.843 403 S CB 1.610 64.467 63.200 -0.573 0.000 1.122 403 S HN 0.747 nan 8.310 nan 0.000 0.468 404 W N 3.562 124.529 121.300 -0.555 0.000 2.591 404 W HA 0.449 5.109 4.660 -0.000 0.000 0.311 404 W C -1.168 175.145 176.519 -0.344 0.000 1.003 404 W CA -0.631 56.425 57.345 -0.482 0.000 1.332 404 W CB 0.723 29.892 29.460 -0.485 0.000 1.272 404 W HN 0.781 nan 8.180 nan 0.000 0.412 405 N N 5.653 123.899 118.700 -0.757 0.000 2.422 405 N HA 0.306 5.046 4.740 -0.000 0.000 0.264 405 N C -0.217 174.773 175.510 -0.865 0.000 1.063 405 N CA -0.145 52.489 53.050 -0.694 0.000 0.959 405 N CB 0.854 39.057 38.487 -0.473 0.000 1.087 405 N HN 0.511 nan 8.380 nan 0.000 0.483 406 R N 2.538 122.560 120.500 -0.796 0.000 2.531 406 R HA 0.097 4.437 4.340 -0.000 0.000 0.273 406 R C 0.911 177.120 176.300 -0.152 0.000 1.070 406 R CA -0.578 55.134 56.100 -0.647 0.000 1.112 406 R CB 0.543 30.512 30.300 -0.552 0.000 1.049 406 R HN 0.608 nan 8.270 nan 0.000 0.508 407 N N 1.354 120.000 118.700 -0.090 0.000 2.309 407 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 407 N C 1.249 176.801 175.510 0.070 0.000 1.018 407 N CA 1.263 54.253 53.050 -0.099 0.000 0.876 407 N CB 0.157 38.589 38.487 -0.091 0.000 0.972 407 N HN 0.459 nan 8.380 nan 0.000 0.434 408 Q N 0.324 120.149 119.800 0.042 0.000 2.119 408 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 408 Q C 0.043 176.078 176.000 0.059 0.000 0.972 408 Q CA 0.776 56.610 55.803 0.051 0.000 0.847 408 Q CB -0.016 28.739 28.738 0.028 0.000 0.903 408 Q HN 0.374 nan 8.270 nan 0.000 0.433 409 D N -0.033 120.384 120.400 0.029 0.000 2.384 409 D HA 0.234 4.874 4.640 -0.000 0.000 0.244 409 D C 0.417 176.715 176.300 -0.003 0.000 1.251 409 D CA 0.357 54.351 54.000 -0.009 0.000 0.961 409 D CB 0.101 40.853 40.800 -0.080 0.000 1.116 409 D HN 0.196 nan 8.370 nan 0.000 0.484 410 G N -0.982 107.776 108.800 -0.070 0.000 2.504 410 G HA2 0.295 4.255 3.960 -0.000 0.000 0.288 410 G HA3 0.295 4.255 3.960 -0.000 0.000 0.288 410 G C 1.242 175.995 174.900 -0.244 0.000 1.182 410 G CA -0.642 44.383 45.100 -0.124 0.000 0.894 410 G HN 0.258 nan 8.290 nan 0.000 0.521 411 V N 1.303 121.009 119.914 -0.346 0.000 2.311 411 V HA -0.313 3.807 4.120 -0.000 0.000 0.256 411 V C 2.884 178.845 176.094 -0.221 0.000 1.077 411 V CA 2.845 64.914 62.300 -0.384 0.000 1.067 411 V CB -0.586 31.076 31.823 -0.268 0.000 0.659 411 V HN 0.854 nan 8.190 nan 0.000 0.451 412 A N -1.215 121.513 122.820 -0.154 0.000 2.379 412 A HA 0.339 4.659 4.320 -0.000 0.000 0.236 412 A C 0.635 178.160 177.584 -0.099 0.000 1.272 412 A CA -0.024 51.947 52.037 -0.110 0.000 0.886 412 A CB 0.011 18.963 19.000 -0.081 0.000 0.962 412 A HN 0.297 nan 8.150 nan 0.000 0.504 413 V N 1.977 121.820 119.914 -0.118 0.000 2.372 413 V HA 0.085 4.205 4.120 -0.000 0.000 0.261 413 V C -0.045 175.972 176.094 -0.128 0.000 1.055 413 V CA -0.333 61.906 62.300 -0.100 0.000 0.930 413 V CB 0.468 32.236 31.823 -0.091 0.000 1.031 413 V HN 0.507 nan 8.190 nan 0.000 0.479 414 E N 4.095 124.241 120.200 -0.091 0.000 1.802 414 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 414 E C 1.343 177.916 176.600 -0.045 0.000 1.168 414 E CA 0.057 56.401 56.400 -0.094 0.000 1.033 414 E CB 0.769 30.444 29.700 -0.043 0.000 1.095 414 E HN 0.826 nan 8.360 nan 0.000 0.436 415 A N 2.998 125.763 122.820 -0.092 0.000 2.093 415 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 415 A C 0.816 178.551 177.584 0.251 0.000 1.162 415 A CA 1.510 53.569 52.037 0.037 0.000 0.655 415 A CB -0.060 18.861 19.000 -0.131 0.000 0.805 415 A HN 0.540 nan 8.150 nan 0.000 0.461 416 D N -2.902 117.666 120.400 0.279 0.000 2.655 416 D HA 0.554 5.194 4.640 -0.000 0.000 0.229 416 D C -1.124 175.279 176.300 0.170 0.000 1.229 416 D CA 0.385 54.546 54.000 0.269 0.000 0.807 416 D CB 1.625 42.835 40.800 0.682 0.000 1.514 416 D HN 0.083 nan 8.370 nan 0.000 0.444 417 S N 1.300 117.079 115.700 0.131 0.000 2.535 417 S HA 0.740 5.210 4.470 -0.000 0.000 0.272 417 S C -2.121 172.564 174.600 0.142 0.000 1.149 417 S CA -0.488 57.780 58.200 0.113 0.000 0.888 417 S CB 1.080 64.378 63.200 0.163 0.000 1.110 417 S HN 0.404 nan 8.310 nan 0.000 0.463 418 V N 3.050 123.039 119.914 0.125 0.000 3.000 418 V HA 0.525 4.645 4.120 -0.000 0.000 0.300 418 V C -1.553 174.549 176.094 0.013 0.000 1.251 418 V CA -0.686 61.660 62.300 0.077 0.000 0.972 418 V CB 2.023 33.872 31.823 0.043 0.000 1.065 418 V HN 0.954 nan 8.190 nan 0.000 0.431 419 W N 2.861 124.152 121.300 -0.016 0.000 2.390 419 W HA 0.718 5.378 4.660 -0.000 0.000 0.312 419 W C -0.579 175.673 176.519 -0.446 0.000 1.123 419 W CA -0.261 57.037 57.345 -0.078 0.000 1.202 419 W CB 1.373 30.750 29.460 -0.139 0.000 1.251 419 W HN 0.382 nan 8.180 nan 0.000 0.511 420 F N 3.807 123.754 119.950 -0.006 0.000 2.415 420 F HA 0.392 4.919 4.527 0.000 0.000 0.348 420 F C -0.351 175.535 175.800 0.143 0.000 1.119 420 F CA -0.704 57.307 58.000 0.018 0.000 1.069 420 F CB 0.493 39.597 39.000 0.174 0.000 1.124 420 F HN -0.023 nan 8.300 nan 0.000 0.472 421 F N 2.851 123.045 119.950 0.406 0.000 2.404 421 F HA 0.203 4.730 4.527 -0.000 0.000 0.354 421 F C 0.683 176.678 175.800 0.326 0.000 1.122 421 F CA -1.629 56.524 58.000 0.255 0.000 1.080 421 F CB 0.495 39.474 39.000 -0.036 0.000 1.131 421 F HN 0.383 nan 8.300 nan 0.000 0.471 422 N N 3.873 122.877 118.700 0.507 0.000 2.386 422 N HA -0.103 4.637 4.740 -0.000 0.000 0.273 422 N C 1.277 176.905 175.510 0.197 0.000 1.331 422 N CA 0.055 53.177 53.050 0.121 0.000 0.891 422 N CB 0.498 38.899 38.487 -0.143 0.000 1.139 422 N HN 0.458 nan 8.380 nan 0.000 0.487 423 R N 2.133 122.742 120.500 0.180 0.000 2.226 423 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 423 R C 1.312 177.671 176.300 0.097 0.000 1.161 423 R CA 1.302 57.485 56.100 0.139 0.000 0.997 423 R CB -0.757 29.622 30.300 0.131 0.000 0.870 423 R HN 0.762 nan 8.270 nan 0.000 0.465 424 H N -2.486 116.576 119.070 -0.013 0.000 2.460 424 H HA 0.022 4.578 4.556 -0.000 0.000 0.297 424 H C 1.182 176.372 175.328 -0.230 0.000 1.023 424 H CA 0.599 56.561 56.048 -0.144 0.000 1.321 424 H CB -0.011 29.625 29.762 -0.208 0.000 1.455 424 H HN 0.079 nan 8.280 nan 0.000 0.539 425 W N -0.617 120.748 121.300 0.109 0.000 3.197 425 W HA 0.193 4.853 4.660 -0.000 0.000 0.274 425 W C -0.507 176.106 176.519 0.156 0.000 1.297 425 W CA -0.056 57.342 57.345 0.087 0.000 1.662 425 W CB 0.657 30.180 29.460 0.105 0.000 1.106 425 W HN 0.179 nan 8.180 nan 0.000 0.663 426 Y N 0.356 120.748 120.300 0.154 0.000 2.782 426 Y HA 0.239 4.789 4.550 -0.000 0.000 0.264 426 Y C -2.793 173.146 175.900 0.065 0.000 1.020 426 Y CA -3.277 54.875 58.100 0.088 0.000 1.223 426 Y CB -0.062 38.468 38.460 0.116 0.000 1.137 426 Y HN -0.201 nan 8.280 nan 0.000 0.560 427 P HA 0.062 nan 4.420 nan 0.000 0.237 427 P C -0.247 176.977 177.300 -0.127 0.000 1.701 427 P CA 0.694 63.775 63.100 -0.031 0.000 0.955 427 P CB -0.445 31.240 31.700 -0.025 0.000 1.937 428 V N -2.848 116.896 119.914 -0.283 0.000 2.612 428 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 428 V C 0.334 176.413 176.094 -0.026 0.000 1.046 428 V CA -1.127 60.988 62.300 -0.310 0.000 0.946 428 V CB 1.798 33.141 31.823 -0.800 0.000 1.003 428 V HN 0.043 nan 8.190 nan 0.000 0.459 429 D N 2.842 123.245 120.400 0.005 0.000 2.412 429 D HA -0.006 4.634 4.640 -0.000 0.000 0.257 429 D C 0.195 176.600 176.300 0.176 0.000 1.217 429 D CA 0.367 54.411 54.000 0.074 0.000 0.897 429 D CB 1.474 42.293 40.800 0.032 0.000 1.132 429 D HN 0.862 nan 8.370 nan 0.000 0.493 430 D N 0.766 121.257 120.400 0.151 0.000 2.338 430 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 430 D C 0.658 176.950 176.300 -0.012 0.000 0.997 430 D CA -0.223 53.808 54.000 0.052 0.000 0.880 430 D CB -0.456 40.176 40.800 -0.280 0.000 0.980 430 D HN 0.120 nan 8.370 nan 0.000 0.509 431 S N 1.193 116.881 115.700 -0.019 0.000 3.478 431 S HA 0.027 4.497 4.470 -0.000 0.000 0.403 431 S C 0.388 174.984 174.600 -0.007 0.000 0.835 431 S CA 0.720 58.906 58.200 -0.023 0.000 2.026 431 S CB -1.265 61.931 63.200 -0.007 0.000 1.111 431 S HN 0.559 nan 8.310 nan 0.000 0.648 432 T N 0.000 114.544 114.554 -0.017 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 432 T CB 0.000 68.874 68.868 0.010 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658