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 2is7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESNGV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH DKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 S N -0.206 115.484 115.700 -0.017 0.000 2.512 2 S HA 0.458 4.928 4.470 -0.000 0.000 0.216 2 S C 0.603 175.198 174.600 -0.008 0.000 1.006 2 S CA 0.167 58.354 58.200 -0.021 0.000 0.915 2 S CB 0.055 63.136 63.200 -0.199 0.000 0.824 2 S HN 0.558 nan 8.310 nan 0.000 0.497 3 R N 0.219 120.702 120.500 -0.029 0.000 2.673 3 R HA 0.635 4.975 4.340 -0.000 0.000 0.281 3 R C -1.580 174.685 176.300 -0.059 0.000 0.991 3 R CA -0.589 55.479 56.100 -0.054 0.000 0.896 3 R CB 1.801 32.067 30.300 -0.057 0.000 1.201 3 R HN 0.167 nan 8.270 nan 0.000 0.457 4 L N 2.507 123.677 121.223 -0.087 0.000 2.331 4 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 4 L C -0.335 176.491 176.870 -0.073 0.000 1.022 4 L CA -1.062 53.733 54.840 -0.074 0.000 0.812 4 L CB 1.475 43.488 42.059 -0.077 0.000 1.257 4 L HN 0.324 nan 8.230 nan 0.000 0.435 5 L N 4.003 125.199 121.223 -0.046 0.000 2.290 5 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 5 L C -0.271 176.588 176.870 -0.019 0.000 1.078 5 L CA -0.091 54.733 54.840 -0.027 0.000 0.815 5 L CB 0.962 43.010 42.059 -0.017 0.000 1.162 5 L HN 0.545 nan 8.230 nan 0.000 0.435 6 L N 4.412 125.635 121.223 -0.000 0.000 2.431 6 L HA 0.280 4.620 4.340 -0.000 0.000 0.260 6 L C 1.738 178.625 176.870 0.028 0.000 1.098 6 L CA -0.484 54.368 54.840 0.020 0.000 0.800 6 L CB 0.797 42.891 42.059 0.058 0.000 1.210 6 L HN 0.649 nan 8.230 nan 0.000 0.465 7 N N 0.301 119.023 118.700 0.037 0.000 2.520 7 N HA -0.179 4.560 4.740 -0.000 0.000 0.185 7 N C 0.671 176.212 175.510 0.053 0.000 1.068 7 N CA 1.058 54.133 53.050 0.042 0.000 0.911 7 N CB -0.374 38.144 38.487 0.050 0.000 0.961 7 N HN 0.789 nan 8.380 nan 0.000 0.446 8 N N -0.831 117.900 118.700 0.051 0.000 2.322 8 N HA 0.151 4.891 4.740 -0.000 0.000 0.194 8 N C 1.039 176.566 175.510 0.028 0.000 1.126 8 N CA 0.215 53.288 53.050 0.039 0.000 0.845 8 N CB 0.452 38.947 38.487 0.013 0.000 0.976 8 N HN 0.190 nan 8.380 nan 0.000 0.475 9 G N -0.504 108.314 108.800 0.030 0.000 2.179 9 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 9 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 9 G C 0.224 175.142 174.900 0.030 0.000 0.977 9 G CA 0.096 45.209 45.100 0.023 0.000 0.641 9 G HN 0.747 nan 8.290 nan 0.000 0.533 10 A N -0.463 122.388 122.820 0.052 0.000 2.304 10 A HA 0.774 5.093 4.320 -0.000 0.000 0.271 10 A C 0.277 177.905 177.584 0.072 0.000 1.091 10 A CA 0.135 52.224 52.037 0.087 0.000 0.812 10 A CB 0.618 19.710 19.000 0.153 0.000 1.056 10 A HN 0.343 nan 8.150 nan 0.000 0.489 11 K N 0.728 121.168 120.400 0.068 0.000 2.235 11 K HA 0.442 4.761 4.320 -0.000 0.000 0.266 11 K C -0.572 175.951 176.600 -0.128 0.000 0.980 11 K CA 0.137 56.415 56.287 -0.015 0.000 0.849 11 K CB 1.568 34.063 32.500 -0.009 0.000 1.098 11 K HN 0.737 nan 8.250 nan 0.000 0.445 12 M N 5.328 124.724 119.600 -0.339 0.000 2.129 12 M HA 0.385 4.865 4.480 -0.000 0.000 0.348 12 M C -2.410 173.611 176.300 -0.464 0.000 1.116 12 M CA -2.038 52.751 55.300 -0.852 0.000 1.022 12 M CB 1.200 33.240 32.600 -0.934 0.000 1.599 12 M HN 0.255 nan 8.290 nan 0.000 0.449 13 P HA 0.052 nan 4.420 nan 0.000 0.265 13 P C 0.090 177.411 177.300 0.036 0.000 1.193 13 P CA 0.316 63.379 63.100 -0.063 0.000 0.765 13 P CB 0.408 32.161 31.700 0.089 0.000 0.823 14 I N 1.846 122.453 120.570 0.062 0.000 2.830 14 I HA -0.100 4.070 4.170 -0.000 0.000 0.263 14 I C 1.008 177.185 176.117 0.099 0.000 1.230 14 I CA 0.942 62.281 61.300 0.065 0.000 1.480 14 I CB -0.155 37.873 38.000 0.046 0.000 1.095 14 I HN 0.272 nan 8.210 nan 0.000 0.455 15 L N 0.834 122.149 121.223 0.153 0.000 2.322 15 L HA 0.775 5.114 4.340 -0.000 0.000 0.281 15 L C -0.076 176.873 176.870 0.130 0.000 1.014 15 L CA -0.114 54.785 54.840 0.098 0.000 0.815 15 L CB 1.429 43.522 42.059 0.057 0.000 1.247 15 L HN -0.049 nan 8.230 nan 0.000 0.421 16 G N 3.691 112.484 108.800 -0.012 0.000 2.680 16 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 16 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 16 G C -2.121 172.834 174.900 0.092 0.000 1.355 16 G CA -0.779 44.203 45.100 -0.197 0.000 0.903 16 G HN 0.658 nan 8.290 nan 0.000 0.474 17 L N 1.241 122.516 121.223 0.087 0.000 2.282 17 L HA 0.738 5.078 4.340 -0.000 0.000 0.288 17 L C 0.763 177.645 176.870 0.020 0.000 1.033 17 L CA -0.263 54.593 54.840 0.027 0.000 0.807 17 L CB 1.063 43.020 42.059 -0.170 0.000 1.209 17 L HN 0.669 nan 8.230 nan 0.000 0.423 18 G N 1.858 110.687 108.800 0.047 0.000 2.476 18 G HA2 0.429 4.389 3.960 -0.000 0.000 0.269 18 G HA3 0.429 4.389 3.960 -0.000 0.000 0.269 18 G C 0.361 175.298 174.900 0.063 0.000 1.195 18 G CA 0.300 45.451 45.100 0.085 0.000 0.843 18 G HN 0.810 nan 8.290 nan 0.000 0.545 19 T N -2.660 111.958 114.554 0.106 0.000 3.144 19 T HA 0.064 4.414 4.350 -0.000 0.000 0.290 19 T C 0.007 174.682 174.700 -0.043 0.000 0.966 19 T CA -0.536 61.609 62.100 0.076 0.000 0.907 19 T CB -0.122 68.849 68.868 0.172 0.000 1.152 19 T HN 0.454 nan 8.240 nan 0.000 0.532 20 W N 3.674 124.646 121.300 -0.547 0.000 2.303 20 W HA 0.480 5.140 4.660 -0.000 0.000 0.318 20 W C 0.523 176.807 176.519 -0.392 0.000 1.362 20 W CA -0.503 56.265 57.345 -0.961 0.000 1.234 20 W CB 0.053 28.864 29.460 -1.082 0.000 1.248 20 W HN 0.410 nan 8.180 nan 0.000 0.546 21 K N 2.206 122.337 120.400 -0.448 0.000 3.548 21 K HA -0.166 4.154 4.320 -0.000 0.000 0.296 21 K C 0.142 176.603 176.600 -0.231 0.000 1.324 21 K CA 0.959 56.967 56.287 -0.465 0.000 0.976 21 K CB -1.784 30.253 32.500 -0.771 0.000 1.294 21 K HN 0.363 nan 8.250 nan 0.000 0.464 22 S N 2.490 118.106 115.700 -0.140 0.000 2.448 22 S HA 0.247 4.717 4.470 -0.000 0.000 0.279 22 S C -2.200 172.380 174.600 -0.033 0.000 1.195 22 S CA -0.951 57.203 58.200 -0.077 0.000 1.051 22 S CB 0.705 63.880 63.200 -0.043 0.000 0.948 22 S HN -0.003 nan 8.310 nan 0.000 0.493 23 P HA 0.165 nan 4.420 nan 0.000 0.269 23 P C -1.979 175.324 177.300 0.004 0.000 1.209 23 P CA -1.373 61.718 63.100 -0.014 0.000 0.776 23 P CB 0.030 31.716 31.700 -0.024 0.000 0.876 24 P HA -0.170 nan 4.420 nan 0.000 0.216 24 P C 1.471 178.779 177.300 0.013 0.000 1.150 24 P CA 1.921 65.035 63.100 0.025 0.000 0.843 24 P CB -0.373 31.345 31.700 0.031 0.000 0.787 25 G N -1.106 107.697 108.800 0.006 0.000 2.598 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 25 G C 1.354 176.251 174.900 -0.005 0.000 1.131 25 G CA 0.389 45.489 45.100 0.001 0.000 0.785 25 G HN 0.338 nan 8.290 nan 0.000 0.539 26 Q N -1.179 118.616 119.800 -0.009 0.000 2.322 26 Q HA 0.232 4.572 4.340 -0.000 0.000 0.250 26 Q C 2.173 178.162 176.000 -0.018 0.000 0.853 26 Q CA -0.148 55.645 55.803 -0.017 0.000 0.951 26 Q CB 0.700 29.423 28.738 -0.025 0.000 1.114 26 Q HN 0.257 nan 8.270 nan 0.000 0.523 27 V N 0.732 120.640 119.914 -0.010 0.000 2.667 27 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 27 V C 1.776 177.865 176.094 -0.008 0.000 1.065 27 V CA 2.087 64.382 62.300 -0.009 0.000 1.083 27 V CB -0.115 31.714 31.823 0.010 0.000 0.692 27 V HN 0.384 nan 8.190 nan 0.000 0.468 28 T N -0.088 114.463 114.554 -0.004 0.000 2.708 28 T HA -0.193 4.156 4.350 -0.000 0.000 0.266 28 T C 1.794 176.486 174.700 -0.015 0.000 1.037 28 T CA 1.844 63.941 62.100 -0.005 0.000 1.146 28 T CB -0.212 68.656 68.868 -0.001 0.000 0.865 28 T HN 0.478 nan 8.240 nan 0.000 0.435 29 E N 1.202 121.392 120.200 -0.017 0.000 2.110 29 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 29 E C 2.235 178.814 176.600 -0.035 0.000 0.988 29 E CA 1.185 57.572 56.400 -0.022 0.000 0.804 29 E CB -0.544 29.144 29.700 -0.020 0.000 0.745 29 E HN 0.449 nan 8.360 nan 0.000 0.458 30 A N -0.190 122.605 122.820 -0.041 0.000 1.902 30 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 30 A C 2.472 180.003 177.584 -0.090 0.000 1.181 30 A CA 1.701 53.699 52.037 -0.065 0.000 0.623 30 A CB -0.721 18.240 19.000 -0.064 0.000 0.818 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 V N -0.046 119.829 119.914 -0.065 0.000 2.358 31 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 31 V C 2.427 178.488 176.094 -0.054 0.000 1.047 31 V CA 2.271 64.532 62.300 -0.065 0.000 1.035 31 V CB -0.682 31.125 31.823 -0.026 0.000 0.658 31 V HN 0.535 nan 8.190 nan 0.000 0.452 32 K N -0.128 120.250 120.400 -0.037 0.000 2.009 32 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 32 K C 2.085 178.664 176.600 -0.035 0.000 1.049 32 K CA 1.688 57.958 56.287 -0.027 0.000 0.929 32 K CB -0.523 31.965 32.500 -0.020 0.000 0.714 32 K HN 0.311 nan 8.250 nan 0.000 0.440 33 V N 1.400 121.286 119.914 -0.046 0.000 2.287 33 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 33 V C 2.369 178.425 176.094 -0.063 0.000 1.053 33 V CA 2.126 64.398 62.300 -0.048 0.000 1.027 33 V CB -0.840 30.954 31.823 -0.048 0.000 0.646 33 V HN 0.417 nan 8.190 nan 0.000 0.447 34 A N -0.117 122.623 122.820 -0.133 0.000 1.892 34 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 34 A C 2.191 179.781 177.584 0.010 0.000 1.188 34 A CA 2.258 54.159 52.037 -0.227 0.000 0.631 34 A CB -0.610 18.064 19.000 -0.544 0.000 0.822 34 A HN 0.527 nan 8.150 nan 0.000 0.447 35 I N -0.317 120.253 120.570 -0.000 0.000 2.226 35 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 35 I C 1.923 178.044 176.117 0.008 0.000 1.100 35 I CA 1.467 62.791 61.300 0.040 0.000 1.374 35 I CB -0.527 37.489 38.000 0.027 0.000 1.057 35 I HN 0.246 nan 8.210 nan 0.000 0.413 36 D N 0.609 120.999 120.400 -0.016 0.000 2.123 36 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 36 D C 2.305 178.558 176.300 -0.078 0.000 0.992 36 D CA 1.179 55.158 54.000 -0.035 0.000 0.833 36 D CB -0.322 40.460 40.800 -0.029 0.000 0.954 36 D HN 0.129 nan 8.370 nan 0.000 0.455 37 V N -0.655 119.202 119.914 -0.094 0.000 2.626 37 V HA 0.017 4.137 4.120 -0.000 0.000 0.252 37 V C 1.874 177.611 176.094 -0.595 0.000 1.067 37 V CA 1.678 63.839 62.300 -0.231 0.000 1.081 37 V CB -0.003 31.766 31.823 -0.089 0.000 0.686 37 V HN 0.495 nan 8.190 nan 0.000 0.468 38 G N -2.536 106.044 108.800 -0.368 0.000 2.370 38 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.174 38 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.174 38 G C -0.068 174.828 174.900 -0.006 0.000 1.002 38 G CA -0.452 44.435 45.100 -0.356 0.000 0.730 38 G HN 0.403 nan 8.290 nan 0.000 0.497 39 Y N 0.858 121.144 120.300 -0.023 0.000 2.597 39 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 39 Y C 1.697 177.682 175.900 0.142 0.000 1.216 39 Y CA 0.043 58.250 58.100 0.178 0.000 1.463 39 Y CB 0.607 39.156 38.460 0.149 0.000 1.303 39 Y HN -0.040 nan 8.280 nan 0.000 0.576 40 R N 1.320 122.027 120.500 0.345 0.000 2.566 40 R HA 0.090 4.429 4.340 -0.000 0.000 0.388 40 R C -0.933 175.581 176.300 0.357 0.000 0.989 40 R CA -0.130 56.134 56.100 0.272 0.000 1.164 40 R CB 0.068 30.488 30.300 0.201 0.000 1.459 40 R HN 0.773 nan 8.270 nan 0.000 0.553 41 H N 0.262 119.495 119.070 0.272 0.000 2.782 41 H HA 0.433 4.989 4.556 -0.000 0.000 0.347 41 H C -1.067 174.417 175.328 0.261 0.000 1.038 41 H CA -0.629 55.590 56.048 0.285 0.000 1.255 41 H CB 1.399 31.298 29.762 0.228 0.000 1.623 41 H HN -0.178 nan 8.280 nan 0.000 0.525 42 I N 4.050 124.893 120.570 0.456 0.000 2.465 42 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 42 I C -0.483 175.810 176.117 0.294 0.000 1.014 42 I CA -0.571 60.874 61.300 0.243 0.000 1.093 42 I CB 1.612 39.705 38.000 0.156 0.000 1.267 42 I HN 0.720 nan 8.210 nan 0.000 0.431 43 D N 4.981 125.493 120.400 0.187 0.000 2.329 43 D HA 0.495 5.134 4.640 -0.000 0.000 0.232 43 D C -0.777 175.659 176.300 0.226 0.000 1.088 43 D CA 0.094 54.227 54.000 0.221 0.000 0.835 43 D CB 0.919 41.833 40.800 0.190 0.000 1.078 43 D HN 0.501 nan 8.370 nan 0.000 0.495 44 C N 2.808 122.211 119.300 0.172 0.000 2.668 44 C HA 1.046 5.506 4.460 -0.000 0.000 0.355 44 C C -0.226 174.705 174.990 -0.099 0.000 1.277 44 C CA -0.576 58.525 59.018 0.138 0.000 1.787 44 C CB 0.965 28.762 27.740 0.095 0.000 2.233 44 C HN 0.790 nan 8.230 nan 0.000 0.495 45 A N -0.878 121.754 122.820 -0.313 0.000 2.594 45 A HA 0.568 4.887 4.320 -0.000 0.000 0.296 45 A C -0.023 177.388 177.584 -0.288 0.000 1.061 45 A CA -0.256 51.477 52.037 -0.508 0.000 0.689 45 A CB 0.170 18.464 19.000 -1.176 0.000 1.280 45 A HN 1.062 nan 8.150 nan 0.000 0.406 46 H N 1.449 120.410 119.070 -0.182 0.000 2.353 46 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 46 H C 1.581 176.771 175.328 -0.230 0.000 1.103 46 H CA 3.147 59.129 56.048 -0.111 0.000 1.293 46 H CB 0.283 30.024 29.762 -0.036 0.000 1.372 46 H HN 0.472 nan 8.280 nan 0.000 0.501 47 V N 0.230 119.811 119.914 -0.556 0.000 3.078 47 V HA -0.194 3.926 4.120 -0.000 0.000 0.265 47 V C 1.158 177.090 176.094 -0.271 0.000 1.122 47 V CA 1.253 62.975 62.300 -0.964 0.000 1.141 47 V CB -0.807 30.130 31.823 -1.475 0.000 0.735 47 V HN 0.512 nan 8.190 nan 0.000 0.498 48 Y N 0.113 120.337 120.300 -0.127 0.000 2.561 48 Y HA 0.149 4.698 4.550 -0.000 0.000 0.291 48 Y C 1.760 177.692 175.900 0.053 0.000 1.141 48 Y CA -0.258 57.881 58.100 0.065 0.000 1.303 48 Y CB -0.838 37.709 38.460 0.146 0.000 1.015 48 Y HN 0.451 nan 8.280 nan 0.000 0.547 49 Q N 0.159 120.028 119.800 0.115 0.000 2.503 49 Q HA -0.285 4.054 4.340 -0.000 0.000 0.267 49 Q C 0.119 176.179 176.000 0.101 0.000 1.030 49 Q CA 1.005 56.861 55.803 0.089 0.000 1.041 49 Q CB -2.226 26.597 28.738 0.141 0.000 1.406 49 Q HN 0.888 nan 8.270 nan 0.000 0.524 50 N N -2.507 116.264 118.700 0.119 0.000 2.217 50 N HA 0.123 4.863 4.740 -0.000 0.000 0.239 50 N C 0.519 176.086 175.510 0.094 0.000 1.330 50 N CA -0.369 52.743 53.050 0.104 0.000 0.838 50 N CB 0.500 39.054 38.487 0.111 0.000 1.287 50 N HN 0.102 nan 8.380 nan 0.000 0.498 51 E N 1.307 121.562 120.200 0.092 0.000 2.110 51 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 51 E C 1.259 177.893 176.600 0.057 0.000 0.988 51 E CA 1.074 57.521 56.400 0.078 0.000 0.804 51 E CB -0.070 29.680 29.700 0.083 0.000 0.745 51 E HN 0.356 nan 8.360 nan 0.000 0.458 52 N N 1.188 119.922 118.700 0.057 0.000 2.061 52 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 52 N C 1.508 177.037 175.510 0.032 0.000 1.030 52 N CA 1.682 54.756 53.050 0.041 0.000 0.856 52 N CB 0.044 38.557 38.487 0.043 0.000 1.023 52 N HN 0.041 nan 8.380 nan 0.000 0.424 53 E N -0.693 119.529 120.200 0.037 0.000 2.152 53 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 53 E C 2.082 178.697 176.600 0.024 0.000 0.983 53 E CA 0.474 56.891 56.400 0.028 0.000 0.818 53 E CB -0.210 29.508 29.700 0.029 0.000 0.758 53 E HN 0.143 nan 8.360 nan 0.000 0.467 54 V N 0.619 120.554 119.914 0.035 0.000 2.295 54 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 54 V C 2.270 178.375 176.094 0.018 0.000 1.049 54 V CA 2.046 64.365 62.300 0.032 0.000 1.024 54 V CB -1.138 30.717 31.823 0.052 0.000 0.648 54 V HN 0.439 nan 8.190 nan 0.000 0.447 55 G N -0.177 108.632 108.800 0.015 0.000 2.442 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 55 G C 1.666 176.564 174.900 -0.002 0.000 1.141 55 G CA 1.258 46.359 45.100 0.001 0.000 0.763 55 G HN 0.390 nan 8.290 nan 0.000 0.554 56 V N 1.509 121.425 119.914 0.004 0.000 2.332 56 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 56 V C 3.318 179.411 176.094 -0.001 0.000 1.055 56 V CA 2.140 64.441 62.300 0.001 0.000 1.038 56 V CB -0.925 30.900 31.823 0.005 0.000 0.651 56 V HN 0.496 nan 8.190 nan 0.000 0.450 57 A N -0.108 122.712 122.820 -0.000 0.000 1.877 57 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 57 A C 2.183 179.765 177.584 -0.003 0.000 1.186 57 A CA 1.906 53.941 52.037 -0.003 0.000 0.620 57 A CB -0.550 18.447 19.000 -0.004 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.564 120.004 120.570 -0.003 0.000 2.163 58 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 58 I C 2.770 178.880 176.117 -0.011 0.000 1.085 58 I CA 1.322 62.618 61.300 -0.007 0.000 1.347 58 I CB -0.380 37.611 38.000 -0.015 0.000 1.044 58 I HN 0.334 nan 8.210 nan 0.000 0.408 59 Q N 0.643 120.435 119.800 -0.013 0.000 2.084 59 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 59 Q C 2.085 178.080 176.000 -0.008 0.000 0.978 59 Q CA 1.574 57.369 55.803 -0.013 0.000 0.844 59 Q CB -0.278 28.452 28.738 -0.013 0.000 0.898 59 Q HN 0.583 nan 8.270 nan 0.000 0.426 60 E N 0.118 120.314 120.200 -0.006 0.000 2.077 60 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 60 E C 1.918 178.516 176.600 -0.003 0.000 0.989 60 E CA 0.732 57.129 56.400 -0.004 0.000 0.800 60 E CB 0.149 29.847 29.700 -0.004 0.000 0.746 60 E HN 0.128 nan 8.360 nan 0.000 0.452 61 K N 0.518 120.916 120.400 -0.002 0.000 2.155 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 61 K C 2.224 178.825 176.600 0.002 0.000 1.052 61 K CA 0.497 56.784 56.287 0.000 0.000 0.948 61 K CB -0.180 32.322 32.500 0.004 0.000 0.728 61 K HN 0.186 nan 8.250 nan 0.000 0.448 62 L N 0.563 121.786 121.223 -0.001 0.000 2.056 62 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 62 L C 2.801 179.671 176.870 -0.001 0.000 1.078 62 L CA 1.130 55.970 54.840 -0.001 0.000 0.749 62 L CB -0.378 41.676 42.059 -0.008 0.000 0.901 62 L HN 0.143 nan 8.230 nan 0.000 0.433 63 R N 0.513 121.012 120.500 -0.003 0.000 2.092 63 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 63 R C 2.050 178.350 176.300 -0.000 0.000 1.119 63 R CA 1.529 57.628 56.100 -0.002 0.000 0.970 63 R CB -0.094 30.204 30.300 -0.003 0.000 0.864 63 R HN 0.401 nan 8.270 nan 0.000 0.440 64 E N 0.264 120.464 120.200 -0.000 0.000 2.347 64 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 64 E C -0.066 176.535 176.600 0.001 0.000 1.008 64 E CA 0.486 56.886 56.400 0.000 0.000 0.852 64 E CB 0.292 29.991 29.700 -0.001 0.000 0.783 64 E HN 0.294 nan 8.360 nan 0.000 0.505 65 Q N -1.764 118.037 119.800 0.003 0.000 2.493 65 Q HA -0.193 4.147 4.340 -0.000 0.000 0.260 65 Q C 1.073 177.077 176.000 0.006 0.000 0.905 65 Q CA 0.538 56.344 55.803 0.005 0.000 1.140 65 Q CB -2.049 26.691 28.738 0.004 0.000 1.435 65 Q HN 0.243 nan 8.270 nan 0.000 0.581 66 V N -0.409 119.508 119.914 0.005 0.000 2.407 66 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 66 V C 1.179 177.280 176.094 0.011 0.000 1.055 66 V CA 1.920 64.223 62.300 0.006 0.000 1.049 66 V CB -0.007 31.818 31.823 0.003 0.000 0.662 66 V HN 0.394 nan 8.190 nan 0.000 0.455 67 V N -3.355 116.568 119.914 0.015 0.000 3.114 67 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 67 V C -0.909 175.198 176.094 0.021 0.000 1.168 67 V CA -1.496 60.818 62.300 0.023 0.000 1.015 67 V CB 2.111 33.954 31.823 0.033 0.000 1.050 67 V HN 0.110 nan 8.190 nan 0.000 0.433 68 K N 0.814 121.230 120.400 0.027 0.000 2.110 68 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 68 K C 0.776 177.396 176.600 0.035 0.000 0.975 68 K CA -0.842 55.462 56.287 0.028 0.000 0.895 68 K CB 1.843 34.361 32.500 0.031 0.000 1.060 68 K HN 0.763 nan 8.250 nan 0.000 0.448 69 R N 2.437 122.955 120.500 0.030 0.000 2.119 69 R HA -0.234 4.105 4.340 -0.000 0.000 0.246 69 R C 1.587 177.927 176.300 0.066 0.000 1.146 69 R CA 2.427 58.541 56.100 0.023 0.000 0.962 69 R CB -0.239 30.070 30.300 0.016 0.000 0.863 69 R HN 0.840 nan 8.270 nan 0.000 0.442 70 E N -0.152 120.104 120.200 0.093 0.000 2.268 70 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 70 E C 1.044 177.705 176.600 0.103 0.000 0.995 70 E CA 1.440 57.908 56.400 0.114 0.000 0.836 70 E CB -0.154 29.595 29.700 0.082 0.000 0.763 70 E HN 0.599 nan 8.360 nan 0.000 0.491 71 E N 0.619 120.870 120.200 0.084 0.000 2.442 71 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 71 E C 0.398 177.070 176.600 0.120 0.000 1.030 71 E CA -0.034 56.421 56.400 0.091 0.000 0.869 71 E CB 0.275 30.016 29.700 0.068 0.000 0.857 71 E HN 0.283 nan 8.360 nan 0.000 0.505 72 L N 0.823 122.111 121.223 0.109 0.000 2.357 72 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 72 L C -0.573 176.392 176.870 0.159 0.000 1.080 72 L CA -0.679 54.237 54.840 0.127 0.000 0.803 72 L CB 0.866 42.960 42.059 0.059 0.000 1.174 72 L HN -0.023 nan 8.230 nan 0.000 0.443 73 F N 4.206 124.187 119.950 0.052 0.000 2.513 73 F HA 0.473 5.000 4.527 -0.000 0.000 0.358 73 F C -0.575 175.245 175.800 0.033 0.000 1.118 73 F CA -0.655 57.347 58.000 0.004 0.000 1.037 73 F CB 0.700 39.652 39.000 -0.080 0.000 1.276 73 F HN 0.104 nan 8.300 nan 0.000 0.446 74 I N 6.814 127.284 120.570 -0.168 0.000 2.354 74 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 74 I C -0.547 175.513 176.117 -0.095 0.000 0.989 74 I CA -0.930 60.345 61.300 -0.042 0.000 1.188 74 I CB 1.377 39.317 38.000 -0.099 0.000 1.342 74 I HN 0.142 nan 8.210 nan 0.000 0.457 75 V N 5.165 125.131 119.914 0.087 0.000 2.495 75 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 75 V C 0.112 176.263 176.094 0.095 0.000 1.031 75 V CA -0.324 62.038 62.300 0.104 0.000 0.871 75 V CB 1.941 33.912 31.823 0.248 0.000 0.988 75 V HN 0.905 nan 8.190 nan 0.000 0.432 76 S N 3.615 119.385 115.700 0.116 0.000 2.806 76 S HA 0.793 5.262 4.470 -0.000 0.000 0.306 76 S C -1.482 173.152 174.600 0.057 0.000 1.167 76 S CA -0.805 57.461 58.200 0.110 0.000 0.847 76 S CB 2.043 65.338 63.200 0.159 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 0.960 121.319 120.400 -0.069 0.000 2.498 77 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 77 K C -1.721 174.736 176.600 -0.237 0.000 0.933 77 K CA -0.774 55.304 56.287 -0.348 0.000 0.806 77 K CB 1.941 34.154 32.500 -0.478 0.000 1.301 77 K HN 0.433 nan 8.250 nan 0.000 0.432 78 L N 3.184 124.124 121.223 -0.472 0.000 2.313 78 L HA 0.259 4.598 4.340 -0.000 0.000 0.282 78 L C -0.263 176.736 176.870 0.215 0.000 1.092 78 L CA -0.049 54.712 54.840 -0.132 0.000 0.831 78 L CB 0.289 42.182 42.059 -0.277 0.000 1.159 78 L HN 0.656 nan 8.230 nan 0.000 0.442 79 W N 5.755 127.167 121.300 0.187 0.000 2.129 79 W HA 0.095 4.755 4.660 -0.001 0.000 0.349 79 W C 0.768 177.356 176.519 0.114 0.000 1.279 79 W CA -0.906 56.535 57.345 0.159 0.000 1.306 79 W CB 1.290 30.839 29.460 0.150 0.000 1.140 79 W HN 0.664 nan 8.180 nan 0.000 0.613 80 C N 1.197 119.514 119.300 -1.637 0.000 2.419 80 C HA -0.189 4.271 4.460 -0.000 0.000 0.281 80 C C 2.517 176.895 174.990 -1.020 0.000 1.336 80 C CA 1.757 59.764 59.018 -1.685 0.000 1.770 80 C CB -1.815 24.182 27.740 -2.905 0.000 1.929 80 C HN 0.745 nan 8.230 nan 0.000 0.509 81 T N -3.196 110.999 114.554 -0.599 0.000 3.160 81 T HA -0.006 4.344 4.350 -0.000 0.000 0.257 81 T C 0.569 175.021 174.700 -0.413 0.000 1.147 81 T CA 0.746 62.649 62.100 -0.328 0.000 1.064 81 T CB -0.557 68.227 68.868 -0.141 0.000 0.949 81 T HN 0.652 nan 8.240 nan 0.000 0.526 82 Y N -0.281 120.062 120.300 0.072 0.000 2.716 82 Y HA 0.421 4.971 4.550 -0.000 0.000 0.260 82 Y C 1.724 177.722 175.900 0.164 0.000 1.141 82 Y CA -1.102 57.073 58.100 0.126 0.000 1.168 82 Y CB -0.250 38.291 38.460 0.135 0.000 1.189 82 Y HN 0.388 nan 8.280 nan 0.000 0.549 83 H N -0.399 118.687 119.070 0.027 0.000 2.502 83 H HA -0.016 4.540 4.556 -0.000 0.000 0.283 83 H C 0.420 175.774 175.328 0.043 0.000 1.015 83 H CA 0.113 56.171 56.048 0.017 0.000 1.298 83 H CB 0.518 30.254 29.762 -0.042 0.000 1.411 83 H HN 0.298 nan 8.280 nan 0.000 0.556 84 E N 1.476 121.775 120.200 0.165 0.000 2.465 84 E HA -0.063 4.286 4.350 -0.000 0.000 0.260 84 E C 1.059 177.715 176.600 0.094 0.000 0.980 84 E CA -0.005 56.461 56.400 0.109 0.000 0.927 84 E CB 0.676 30.428 29.700 0.087 0.000 0.934 84 E HN 0.159 nan 8.360 nan 0.000 0.459 85 K N 2.359 122.800 120.400 0.068 0.000 2.077 85 K HA -0.214 4.105 4.320 -0.000 0.000 0.213 85 K C 1.720 178.349 176.600 0.048 0.000 1.051 85 K CA 1.589 57.905 56.287 0.048 0.000 0.929 85 K CB -0.238 32.284 32.500 0.037 0.000 0.715 85 K HN 0.704 nan 8.250 nan 0.000 0.451 86 G N 0.376 109.209 108.800 0.054 0.000 2.679 86 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 86 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 86 G C 1.271 176.212 174.900 0.069 0.000 1.137 86 G CA 0.160 45.290 45.100 0.051 0.000 0.787 86 G HN 0.140 nan 8.290 nan 0.000 0.534 87 L N -0.253 121.031 121.223 0.103 0.000 2.609 87 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 87 L C 2.522 179.472 176.870 0.134 0.000 1.087 87 L CA -0.149 54.785 54.840 0.157 0.000 0.874 87 L CB 0.235 42.451 42.059 0.262 0.000 1.114 87 L HN -0.007 nan 8.230 nan 0.000 0.488 88 V N 0.801 120.775 119.914 0.100 0.000 2.287 88 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 88 V C 2.599 178.710 176.094 0.027 0.000 1.053 88 V CA 2.154 64.501 62.300 0.078 0.000 1.027 88 V CB -0.461 31.391 31.823 0.049 0.000 0.646 88 V HN 0.441 nan 8.190 nan 0.000 0.447 89 K N 0.217 120.616 120.400 -0.003 0.000 2.026 89 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 89 K C 2.198 178.753 176.600 -0.075 0.000 1.048 89 K CA 1.713 57.971 56.287 -0.048 0.000 0.929 89 K CB -0.722 31.754 32.500 -0.040 0.000 0.713 89 K HN 0.474 nan 8.250 nan 0.000 0.439 90 G N 0.372 109.142 108.800 -0.050 0.000 2.469 90 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.219 90 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.219 90 G C 1.559 176.357 174.900 -0.169 0.000 1.150 90 G CA 1.081 46.137 45.100 -0.074 0.000 0.763 90 G HN 0.471 nan 8.290 nan 0.000 0.561 91 A N -0.259 122.416 122.820 -0.242 0.000 1.898 91 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 91 A C 2.601 180.020 177.584 -0.274 0.000 1.181 91 A CA 1.809 53.570 52.037 -0.460 0.000 0.620 91 A CB -1.188 17.469 19.000 -0.571 0.000 0.819 91 A HN 0.533 nan 8.150 nan 0.000 0.442 92 C N -0.425 118.755 119.300 -0.200 0.000 2.429 92 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 92 C C 2.784 177.590 174.990 -0.307 0.000 1.262 92 C CA 1.613 60.398 59.018 -0.389 0.000 1.733 92 C CB -1.442 25.989 27.740 -0.515 0.000 2.010 92 C HN 0.683 nan 8.230 nan 0.000 0.483 93 Q N 0.203 119.875 119.800 -0.213 0.000 2.124 93 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 93 Q C 2.190 178.111 176.000 -0.132 0.000 0.977 93 Q CA 1.753 57.463 55.803 -0.155 0.000 0.850 93 Q CB -0.215 28.456 28.738 -0.111 0.000 0.901 93 Q HN 0.577 nan 8.270 nan 0.000 0.429 94 K N 0.594 120.905 120.400 -0.149 0.000 2.026 94 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 94 K C 1.979 178.529 176.600 -0.084 0.000 1.048 94 K CA 1.863 58.081 56.287 -0.116 0.000 0.929 94 K CB -0.608 31.786 32.500 -0.177 0.000 0.713 94 K HN 0.015 nan 8.250 nan 0.000 0.439 95 T N 1.227 115.710 114.554 -0.117 0.000 2.720 95 T HA -0.082 4.267 4.350 -0.000 0.000 0.268 95 T C 1.673 176.325 174.700 -0.080 0.000 1.037 95 T CA 1.536 63.600 62.100 -0.059 0.000 1.144 95 T CB -0.206 68.627 68.868 -0.059 0.000 0.864 95 T HN 0.136 nan 8.240 nan 0.000 0.444 96 L N 0.714 121.858 121.223 -0.132 0.000 2.046 96 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 96 L C 2.846 179.667 176.870 -0.082 0.000 1.077 96 L CA 1.071 55.836 54.840 -0.126 0.000 0.747 96 L CB -0.540 41.431 42.059 -0.146 0.000 0.896 96 L HN 0.255 nan 8.230 nan 0.000 0.432 97 S N -0.363 115.298 115.700 -0.064 0.000 2.356 97 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 97 S C 1.530 176.119 174.600 -0.019 0.000 1.032 97 S CA 1.436 59.614 58.200 -0.037 0.000 1.005 97 S CB -0.326 62.857 63.200 -0.027 0.000 0.867 97 S HN 0.435 nan 8.310 nan 0.000 0.449 98 D N 1.608 122.005 120.400 -0.004 0.000 2.097 98 D HA -0.020 4.620 4.640 -0.000 0.000 0.195 98 D C 1.812 178.115 176.300 0.004 0.000 0.989 98 D CA 0.858 54.869 54.000 0.018 0.000 0.827 98 D CB -0.396 40.436 40.800 0.054 0.000 0.966 98 D HN 0.303 nan 8.370 nan 0.000 0.456 99 L N -0.057 121.158 121.223 -0.013 0.000 2.376 99 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 99 L C 0.468 177.312 176.870 -0.043 0.000 1.133 99 L CA 0.407 55.230 54.840 -0.027 0.000 0.816 99 L CB -0.338 41.693 42.059 -0.047 0.000 0.933 99 L HN 0.020 nan 8.230 nan 0.000 0.449 100 K N 0.396 120.769 120.400 -0.045 0.000 3.125 100 K HA -0.160 4.160 4.320 -0.000 0.000 0.268 100 K C -0.685 175.872 176.600 -0.071 0.000 1.078 100 K CA 0.341 56.600 56.287 -0.047 0.000 0.775 100 K CB -1.783 30.699 32.500 -0.031 0.000 1.253 100 K HN 0.253 nan 8.250 nan 0.000 0.486 101 L N -0.271 120.892 121.223 -0.100 0.000 2.323 101 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 101 L C 1.135 177.930 176.870 -0.126 0.000 1.012 101 L CA -0.812 53.938 54.840 -0.151 0.000 0.820 101 L CB 1.395 43.312 42.059 -0.237 0.000 1.334 101 L HN 0.130 nan 8.230 nan 0.000 0.427 102 D N -1.310 119.023 120.400 -0.112 0.000 2.389 102 D HA 0.044 4.684 4.640 -0.000 0.000 0.206 102 D C -0.350 175.978 176.300 0.046 0.000 1.055 102 D CA 0.406 54.394 54.000 -0.021 0.000 0.856 102 D CB 0.136 40.959 40.800 0.038 0.000 0.957 102 D HN 0.388 nan 8.370 nan 0.000 0.509 103 Y N -1.661 118.570 120.300 -0.116 0.000 2.609 103 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 103 Y C -1.669 174.131 175.900 -0.166 0.000 1.129 103 Y CA -1.661 56.350 58.100 -0.148 0.000 1.040 103 Y CB 0.946 39.323 38.460 -0.138 0.000 1.310 103 Y HN -0.243 nan 8.280 nan 0.000 0.460 104 L N 2.759 123.923 121.223 -0.099 0.000 2.334 104 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 104 L C 0.381 177.201 176.870 -0.083 0.000 1.036 104 L CA -0.644 54.087 54.840 -0.182 0.000 0.807 104 L CB 1.479 43.429 42.059 -0.182 0.000 1.231 104 L HN 0.834 nan 8.230 nan 0.000 0.438 105 D N 1.329 121.561 120.400 -0.279 0.000 2.194 105 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 105 D C -0.058 175.991 176.300 -0.418 0.000 0.964 105 D CA 1.346 55.066 54.000 -0.467 0.000 0.846 105 D CB 0.673 40.765 40.800 -1.181 0.000 0.962 105 D HN 0.087 nan 8.370 nan 0.000 0.490 106 L N -0.225 120.825 121.223 -0.290 0.000 2.526 106 L HA 0.336 4.675 4.340 -0.000 0.000 0.263 106 L C -2.120 174.788 176.870 0.063 0.000 0.943 106 L CA -0.886 53.913 54.840 -0.068 0.000 0.859 106 L CB 2.212 44.301 42.059 0.050 0.000 1.313 106 L HN -0.231 nan 8.230 nan 0.000 0.406 107 Y N 4.980 125.225 120.300 -0.091 0.000 2.361 107 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 107 Y C -1.525 174.332 175.900 -0.071 0.000 0.965 107 Y CA -1.081 56.964 58.100 -0.092 0.000 1.091 107 Y CB 1.557 39.945 38.460 -0.118 0.000 1.182 107 Y HN 0.581 nan 8.280 nan 0.000 0.450 108 L N 6.528 127.552 121.223 -0.333 0.000 2.334 108 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 108 L C -0.372 176.272 176.870 -0.377 0.000 1.013 108 L CA -1.100 53.576 54.840 -0.274 0.000 0.816 108 L CB 2.019 43.958 42.059 -0.200 0.000 1.278 108 L HN 0.527 nan 8.230 nan 0.000 0.431 109 I N 1.714 122.158 120.570 -0.211 0.000 2.505 109 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 109 I C 1.287 177.409 176.117 0.008 0.000 1.104 109 I CA 0.157 61.394 61.300 -0.106 0.000 1.387 109 I CB 0.514 38.526 38.000 0.021 0.000 1.404 109 I HN 0.714 nan 8.210 nan 0.000 0.528 110 H N 5.794 124.827 119.070 -0.061 0.000 2.353 110 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 110 H C -0.358 174.817 175.328 -0.254 0.000 1.090 110 H CA 1.173 57.167 56.048 -0.089 0.000 1.327 110 H CB 0.438 30.268 29.762 0.115 0.000 1.383 110 H HN 0.540 nan 8.280 nan 0.000 0.508 111 W N -1.411 119.938 121.300 0.083 0.000 3.127 111 W HA 0.244 4.903 4.660 -0.000 0.000 0.330 111 W C -1.841 174.640 176.519 -0.064 0.000 1.187 111 W CA -1.996 55.309 57.345 -0.066 0.000 1.198 111 W CB 1.406 30.636 29.460 -0.382 0.000 1.408 111 W HN -0.143 nan 8.180 nan 0.000 0.529 112 P HA -0.066 nan 4.420 nan 0.000 0.226 112 P C 0.581 177.761 177.300 -0.200 0.000 1.153 112 P CA 1.099 63.979 63.100 -0.367 0.000 0.777 112 P CB -0.069 31.044 31.700 -0.979 0.000 0.794 113 T N -1.611 112.720 114.554 -0.373 0.000 2.761 113 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 113 T C 0.684 174.852 174.700 -0.888 0.000 0.934 113 T CA -0.712 60.950 62.100 -0.730 0.000 1.091 113 T CB 1.140 69.437 68.868 -0.952 0.000 0.896 113 T HN 0.016 nan 8.240 nan 0.000 0.515 114 G N 2.784 111.274 108.800 -0.518 0.000 2.356 114 G HA2 0.564 4.523 3.960 -0.000 0.000 0.298 114 G HA3 0.564 4.523 3.960 -0.000 0.000 0.298 114 G C -0.895 173.954 174.900 -0.086 0.000 1.145 114 G CA -0.647 44.080 45.100 -0.622 0.000 0.850 114 G HN 0.582 nan 8.290 nan 0.000 0.487 115 F N 0.005 119.749 119.950 -0.343 0.000 2.541 115 F HA 0.510 5.037 4.527 -0.000 0.000 0.331 115 F C 0.741 176.459 175.800 -0.137 0.000 1.057 115 F CA -2.138 55.745 58.000 -0.194 0.000 0.975 115 F CB 1.632 40.485 39.000 -0.244 0.000 1.246 115 F HN 0.356 nan 8.300 nan 0.000 0.484 116 K N 3.934 124.413 120.400 0.131 0.000 2.491 116 K HA 0.064 4.384 4.320 -0.000 0.000 0.279 116 K C -2.398 174.220 176.600 0.030 0.000 1.026 116 K CA -1.036 55.282 56.287 0.052 0.000 1.070 116 K CB 0.086 32.604 32.500 0.029 0.000 0.887 116 K HN 0.217 nan 8.250 nan 0.000 0.481 117 P HA 0.174 nan 4.420 nan 0.000 0.272 117 P C -0.074 177.215 177.300 -0.019 0.000 1.223 117 P CA -0.092 62.977 63.100 -0.051 0.000 0.784 117 P CB 1.159 32.838 31.700 -0.035 0.000 0.923 118 G N 1.210 109.990 108.800 -0.033 0.000 2.352 118 G HA2 0.037 3.997 3.960 -0.000 0.000 0.283 118 G HA3 0.037 3.997 3.960 -0.000 0.000 0.283 118 G C -0.032 174.880 174.900 0.020 0.000 1.308 118 G CA -0.527 44.578 45.100 0.008 0.000 0.892 118 G HN 0.273 nan 8.290 nan 0.000 0.504 119 K N 0.272 120.681 120.400 0.014 0.000 2.243 119 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 119 K C 0.666 177.201 176.600 -0.109 0.000 1.051 119 K CA 0.655 56.932 56.287 -0.017 0.000 0.970 119 K CB 0.175 32.662 32.500 -0.022 0.000 0.755 119 K HN 0.358 nan 8.250 nan 0.000 0.465 120 E N 0.586 120.759 120.200 -0.045 0.000 2.316 120 E HA 0.005 4.355 4.350 -0.000 0.000 0.275 120 E C 0.292 176.976 176.600 0.139 0.000 1.029 120 E CA -0.032 56.350 56.400 -0.029 0.000 0.871 120 E CB 0.485 30.213 29.700 0.046 0.000 1.022 120 E HN 0.029 nan 8.360 nan 0.000 0.418 121 F N 0.930 120.998 119.950 0.196 0.000 2.234 121 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 121 F C 1.029 177.029 175.800 0.333 0.000 1.087 121 F CA 0.602 58.756 58.000 0.256 0.000 1.340 121 F CB -0.113 38.879 39.000 -0.015 0.000 1.031 121 F HN 0.306 nan 8.300 nan 0.000 0.500 122 F N 1.770 121.980 119.950 0.433 0.000 2.451 122 F HA 0.348 4.875 4.527 -0.001 0.000 0.367 122 F C -2.261 173.545 175.800 0.009 0.000 1.100 122 F CA -2.627 55.478 58.000 0.175 0.000 1.171 122 F CB 0.394 39.451 39.000 0.095 0.000 1.405 122 F HN -0.281 nan 8.300 nan 0.000 0.482 123 P HA 0.201 nan 4.420 nan 0.000 0.271 123 P C -0.736 176.548 177.300 -0.027 0.000 1.220 123 P CA 0.118 63.238 63.100 0.033 0.000 0.768 123 P CB 1.475 33.190 31.700 0.026 0.000 0.848 124 L N 2.536 123.754 121.223 -0.009 0.000 2.333 124 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 124 L C 1.042 177.896 176.870 -0.027 0.000 1.010 124 L CA -1.007 53.815 54.840 -0.030 0.000 0.818 124 L CB 1.427 43.475 42.059 -0.019 0.000 1.306 124 L HN 0.355 nan 8.230 nan 0.000 0.430 125 D N -0.431 119.948 120.400 -0.036 0.000 2.376 125 D HA 0.015 4.655 4.640 -0.000 0.000 0.281 125 D C 0.686 176.972 176.300 -0.023 0.000 1.215 125 D CA -0.264 53.718 54.000 -0.029 0.000 1.062 125 D CB 0.410 41.189 40.800 -0.035 0.000 1.124 125 D HN 0.504 nan 8.370 nan 0.000 0.550 126 E N -1.055 119.132 120.200 -0.021 0.000 2.208 126 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 126 E C 0.489 177.077 176.600 -0.020 0.000 0.988 126 E CA 0.589 56.979 56.400 -0.018 0.000 0.828 126 E CB 0.237 29.928 29.700 -0.016 0.000 0.763 126 E HN 0.363 nan 8.360 nan 0.000 0.478 127 S N -0.300 115.385 115.700 -0.025 0.000 3.617 127 S HA 0.210 4.680 4.470 -0.000 0.000 0.220 127 S C -0.006 174.574 174.600 -0.032 0.000 1.040 127 S CA -0.722 57.462 58.200 -0.027 0.000 1.454 127 S CB 0.138 63.322 63.200 -0.028 0.000 1.045 127 S HN 0.056 nan 8.310 nan 0.000 0.658 128 N N 0.174 118.852 118.700 -0.037 0.000 2.530 128 N HA 0.543 5.282 4.740 -0.000 0.000 0.277 128 N C -0.109 175.368 175.510 -0.056 0.000 1.168 128 N CA 0.677 53.700 53.050 -0.045 0.000 0.979 128 N CB 0.758 39.219 38.487 -0.045 0.000 1.141 128 N HN 0.910 nan 8.380 nan 0.000 0.459 129 G N -0.482 108.278 108.800 -0.068 0.000 2.675 129 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.686 129 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.686 129 G C -0.734 174.106 174.900 -0.099 0.000 1.215 129 G CA -1.018 44.031 45.100 -0.084 0.000 0.777 129 G HN 0.441 nan 8.290 nan 0.000 0.638 130 V N 1.052 120.880 119.914 -0.142 0.000 2.715 130 V HA 0.355 4.474 4.120 -0.000 0.000 0.299 130 V C 1.256 177.239 176.094 -0.185 0.000 1.054 130 V CA -0.382 61.779 62.300 -0.232 0.000 1.077 130 V CB 1.539 33.080 31.823 -0.469 0.000 0.972 130 V HN 0.897 nan 8.190 nan 0.000 0.484 131 V N 7.868 127.685 119.914 -0.162 0.000 2.408 131 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 131 V C -1.772 174.292 176.094 -0.050 0.000 1.047 131 V CA -1.275 60.972 62.300 -0.088 0.000 0.937 131 V CB 0.927 32.719 31.823 -0.051 0.000 0.999 131 V HN 0.792 nan 8.190 nan 0.000 0.472 132 P HA 0.226 nan 4.420 nan 0.000 0.279 132 P C -0.333 176.986 177.300 0.032 0.000 1.252 132 P CA -0.305 62.816 63.100 0.035 0.000 0.811 132 P CB 1.307 32.867 31.700 -0.233 0.000 1.035 133 S N 0.156 115.908 115.700 0.086 0.000 2.610 133 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 133 S C 0.823 175.432 174.600 0.016 0.000 1.274 133 S CA -0.503 57.723 58.200 0.043 0.000 1.023 133 S CB -0.016 63.211 63.200 0.046 0.000 0.962 133 S HN 0.493 nan 8.310 nan 0.000 0.523 134 D N 1.386 121.791 120.400 0.008 0.000 2.336 134 D HA 0.021 4.661 4.640 -0.000 0.000 0.229 134 D C 0.907 177.224 176.300 0.028 0.000 1.061 134 D CA 0.013 54.014 54.000 0.002 0.000 0.875 134 D CB -0.900 39.897 40.800 -0.005 0.000 0.904 134 D HN 0.493 nan 8.370 nan 0.000 0.525 135 T N -0.905 113.681 114.554 0.054 0.000 2.856 135 T HA 0.166 4.515 4.350 -0.000 0.000 0.306 135 T C 0.455 175.210 174.700 0.091 0.000 1.062 135 T CA -0.812 61.335 62.100 0.079 0.000 1.083 135 T CB 0.951 69.888 68.868 0.114 0.000 0.984 135 T HN 0.373 nan 8.240 nan 0.000 0.542 136 N N 1.462 120.215 118.700 0.088 0.000 2.531 136 N HA 0.313 5.052 4.740 -0.000 0.000 0.290 136 N C 0.844 176.417 175.510 0.105 0.000 1.257 136 N CA -1.043 52.057 53.050 0.084 0.000 0.863 136 N CB 1.631 40.150 38.487 0.053 0.000 1.320 136 N HN 0.511 nan 8.380 nan 0.000 0.538 137 I N 0.330 120.953 120.570 0.089 0.000 2.286 137 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 137 I C 2.222 178.440 176.117 0.169 0.000 1.115 137 I CA 1.045 62.420 61.300 0.126 0.000 1.392 137 I CB -0.158 37.887 38.000 0.075 0.000 1.065 137 I HN 0.428 nan 8.210 nan 0.000 0.418 138 L N 0.007 121.307 121.223 0.128 0.000 2.056 138 L HA -0.209 4.130 4.340 -0.000 0.000 0.207 138 L C 2.091 179.061 176.870 0.167 0.000 1.078 138 L CA 1.160 56.092 54.840 0.155 0.000 0.749 138 L CB -0.729 41.388 42.059 0.096 0.000 0.901 138 L HN 0.253 nan 8.230 nan 0.000 0.433 139 D N -0.463 120.007 120.400 0.116 0.000 2.117 139 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 139 D C 2.182 178.534 176.300 0.085 0.000 0.982 139 D CA 1.578 55.632 54.000 0.091 0.000 0.828 139 D CB -0.232 40.610 40.800 0.071 0.000 0.967 139 D HN 0.245 nan 8.370 nan 0.000 0.464 140 T N 0.194 114.802 114.554 0.091 0.000 2.746 140 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 140 T C 1.669 176.412 174.700 0.072 0.000 1.039 140 T CA 0.639 62.758 62.100 0.032 0.000 1.142 140 T CB -0.295 68.518 68.868 -0.093 0.000 0.866 140 T HN 0.361 nan 8.240 nan 0.000 0.444 141 W N 1.891 123.182 121.300 -0.014 0.000 2.358 141 W HA -0.151 4.509 4.660 -0.001 0.000 0.303 141 W C 2.567 179.097 176.519 0.017 0.000 1.208 141 W CA 1.183 58.528 57.345 -0.001 0.000 1.274 141 W CB -0.362 29.109 29.460 0.018 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.763 123.620 122.820 0.062 0.000 1.940 142 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 142 A C 2.101 179.634 177.584 -0.085 0.000 1.176 142 A CA 2.548 54.577 52.037 -0.015 0.000 0.631 142 A CB -1.256 17.772 19.000 0.047 0.000 0.814 142 A HN 0.296 nan 8.150 nan 0.000 0.446 143 A N -1.064 121.715 122.820 -0.069 0.000 1.969 143 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 143 A C 2.162 179.668 177.584 -0.131 0.000 1.169 143 A CA 1.762 53.757 52.037 -0.070 0.000 0.635 143 A CB -0.421 18.562 19.000 -0.029 0.000 0.810 143 A HN 0.443 nan 8.150 nan 0.000 0.445 144 M N -0.508 118.944 119.600 -0.246 0.000 2.200 144 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 144 M C 1.862 177.929 176.300 -0.388 0.000 1.066 144 M CA 1.274 56.367 55.300 -0.344 0.000 1.127 144 M CB -1.333 30.912 32.600 -0.593 0.000 1.379 144 M HN 0.524 nan 8.290 nan 0.000 0.420 145 E N 0.371 120.305 120.200 -0.444 0.000 2.118 145 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 145 E C 1.850 178.421 176.600 -0.048 0.000 0.992 145 E CA 1.156 57.450 56.400 -0.177 0.000 0.804 145 E CB -0.124 29.528 29.700 -0.079 0.000 0.741 145 E HN 0.586 nan 8.360 nan 0.000 0.458 146 E N 0.256 120.410 120.200 -0.076 0.000 2.153 146 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 146 E C 1.903 178.460 176.600 -0.071 0.000 0.988 146 E CA 0.536 56.908 56.400 -0.045 0.000 0.811 146 E CB 0.041 29.715 29.700 -0.044 0.000 0.746 146 E HN 0.113 nan 8.360 nan 0.000 0.466 147 L N 0.266 121.423 121.223 -0.111 0.000 2.083 147 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 147 L C 2.265 179.043 176.870 -0.153 0.000 1.083 147 L CA 1.210 55.973 54.840 -0.128 0.000 0.752 147 L CB -0.786 41.193 42.059 -0.132 0.000 0.899 147 L HN 0.031 nan 8.230 nan 0.000 0.433 148 V N -0.515 119.277 119.914 -0.204 0.000 2.307 148 V HA -0.248 3.871 4.120 -0.000 0.000 0.245 148 V C 2.093 178.079 176.094 -0.180 0.000 1.045 148 V CA 1.673 63.798 62.300 -0.292 0.000 1.024 148 V CB -0.570 30.862 31.823 -0.651 0.000 0.651 148 V HN 0.354 nan 8.190 nan 0.000 0.449 149 D N -0.217 120.142 120.400 -0.069 0.000 2.263 149 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 149 D C 2.045 178.323 176.300 -0.037 0.000 0.971 149 D CA 1.026 55.025 54.000 -0.002 0.000 0.867 149 D CB -0.062 40.772 40.800 0.055 0.000 0.929 149 D HN 0.543 nan 8.370 nan 0.000 0.492 150 E N -0.978 119.185 120.200 -0.061 0.000 2.474 150 E HA 0.190 4.540 4.350 -0.000 0.000 0.194 150 E C 1.158 177.713 176.600 -0.075 0.000 1.041 150 E CA 0.316 56.680 56.400 -0.061 0.000 0.874 150 E CB 0.468 30.131 29.700 -0.062 0.000 0.914 150 E HN 0.240 nan 8.360 nan 0.000 0.498 151 G N 0.695 109.437 108.800 -0.098 0.000 2.157 151 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 151 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 151 G C 0.815 175.655 174.900 -0.099 0.000 0.979 151 G CA 0.363 45.396 45.100 -0.111 0.000 0.650 151 G HN 0.278 nan 8.290 nan 0.000 0.529 152 L N -0.347 120.813 121.223 -0.104 0.000 2.240 152 L HA 0.279 4.618 4.340 -0.000 0.000 0.211 152 L C 1.424 178.231 176.870 -0.105 0.000 1.106 152 L CA 1.487 56.264 54.840 -0.105 0.000 0.793 152 L CB -0.105 41.863 42.059 -0.152 0.000 0.927 152 L HN 0.568 nan 8.230 nan 0.000 0.446 153 V N -5.158 114.679 119.914 -0.127 0.000 2.971 153 V HA 0.382 4.501 4.120 -0.000 0.000 0.309 153 V C 0.334 176.345 176.094 -0.139 0.000 1.130 153 V CA -0.952 61.278 62.300 -0.116 0.000 0.964 153 V CB 2.313 34.052 31.823 -0.141 0.000 1.029 153 V HN -0.082 nan 8.190 nan 0.000 0.427 154 K N 1.972 122.304 120.400 -0.113 0.000 2.211 154 K HA 0.554 4.874 4.320 -0.000 0.000 0.201 154 K C 0.597 177.104 176.600 -0.156 0.000 1.052 154 K CA 1.403 57.599 56.287 -0.152 0.000 0.973 154 K CB 0.775 33.200 32.500 -0.126 0.000 0.766 154 K HN 1.123 nan 8.250 nan 0.000 0.466 155 A N 1.274 124.024 122.820 -0.117 0.000 2.572 155 A HA 0.673 4.992 4.320 -0.000 0.000 0.295 155 A C -0.865 176.688 177.584 -0.051 0.000 1.072 155 A CA -0.891 51.098 52.037 -0.079 0.000 0.691 155 A CB 1.236 20.244 19.000 0.013 0.000 1.291 155 A HN 0.185 nan 8.150 nan 0.000 0.404 156 I N -1.006 119.546 120.570 -0.030 0.000 2.740 156 I HA 0.995 5.164 4.170 -0.000 0.000 0.303 156 I C 0.178 176.402 176.117 0.178 0.000 1.044 156 I CA -0.790 60.505 61.300 -0.009 0.000 1.064 156 I CB 2.277 40.120 38.000 -0.260 0.000 1.249 156 I HN 0.904 nan 8.210 nan 0.000 0.433 157 G N 3.835 112.737 108.800 0.171 0.000 2.782 157 G HA2 0.747 4.707 3.960 -0.000 0.000 0.304 157 G HA3 0.747 4.707 3.960 -0.000 0.000 0.304 157 G C -1.241 173.667 174.900 0.014 0.000 1.315 157 G CA -0.831 44.358 45.100 0.147 0.000 0.791 157 G HN 0.980 nan 8.290 nan 0.000 0.519 158 I N -2.871 117.570 120.570 -0.216 0.000 3.074 158 I HA 0.888 5.057 4.170 -0.000 0.000 0.310 158 I C -0.952 174.978 176.117 -0.312 0.000 1.153 158 I CA -1.084 59.898 61.300 -0.529 0.000 0.993 158 I CB 2.251 39.438 38.000 -1.354 0.000 1.237 158 I HN 0.623 nan 8.210 nan 0.000 0.443 159 S N 1.698 117.272 115.700 -0.209 0.000 2.546 159 S HA 0.462 4.932 4.470 -0.000 0.000 0.272 159 S C -0.507 174.133 174.600 0.068 0.000 1.140 159 S CA -0.430 57.737 58.200 -0.055 0.000 0.920 159 S CB 0.790 63.912 63.200 -0.130 0.000 1.083 159 S HN 0.975 nan 8.310 nan 0.000 0.476 160 N N 1.113 119.849 118.700 0.059 0.000 2.747 160 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 160 N C -1.092 174.513 175.510 0.159 0.000 1.107 160 N CA 0.886 53.968 53.050 0.054 0.000 0.707 160 N CB -1.688 36.541 38.487 -0.429 0.000 1.054 160 N HN 0.515 nan 8.380 nan 0.000 0.555 161 F N 1.465 121.370 119.950 -0.074 0.000 2.408 161 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 161 F C 1.419 177.187 175.800 -0.054 0.000 1.112 161 F CA -1.162 56.783 58.000 -0.092 0.000 1.096 161 F CB 0.690 39.634 39.000 -0.093 0.000 1.129 161 F HN 0.093 nan 8.300 nan 0.000 0.486 162 N N 2.781 121.479 118.700 -0.002 0.000 2.347 162 N HA -0.021 4.718 4.740 -0.000 0.000 0.253 162 N C 1.112 176.545 175.510 -0.129 0.000 1.274 162 N CA -0.574 52.454 53.050 -0.036 0.000 0.941 162 N CB 0.462 38.889 38.487 -0.100 0.000 1.200 162 N HN 0.784 nan 8.380 nan 0.000 0.514 163 H N 0.168 118.996 119.070 -0.403 0.000 2.423 163 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 163 H C 1.653 176.670 175.328 -0.518 0.000 1.075 163 H CA 0.990 56.633 56.048 -0.676 0.000 1.342 163 H CB -0.247 28.752 29.762 -1.271 0.000 1.395 163 H HN 0.552 nan 8.280 nan 0.000 0.530 164 L N 0.473 121.054 121.223 -1.071 0.000 2.141 164 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 164 L C 2.845 179.517 176.870 -0.331 0.000 1.094 164 L CA 1.097 55.518 54.840 -0.700 0.000 0.763 164 L CB -0.289 41.409 42.059 -0.602 0.000 0.908 164 L HN 0.282 nan 8.230 nan 0.000 0.437 165 Q N -0.756 118.891 119.800 -0.254 0.000 2.123 165 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 165 Q C 2.341 178.373 176.000 0.052 0.000 0.966 165 Q CA 1.167 56.898 55.803 -0.120 0.000 0.845 165 Q CB -0.043 28.545 28.738 -0.249 0.000 0.907 165 Q HN 0.336 nan 8.270 nan 0.000 0.439 166 V N 1.407 121.360 119.914 0.064 0.000 2.261 166 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 166 V C 2.164 178.277 176.094 0.032 0.000 1.047 166 V CA 1.770 64.116 62.300 0.076 0.000 1.015 166 V CB -0.592 31.355 31.823 0.206 0.000 0.642 166 V HN 0.335 nan 8.190 nan 0.000 0.446 167 E N -0.376 119.844 120.200 0.034 0.000 2.086 167 E HA -0.333 4.016 4.350 -0.000 0.000 0.200 167 E C 2.145 178.728 176.600 -0.028 0.000 1.012 167 E CA 2.098 58.517 56.400 0.032 0.000 0.812 167 E CB -0.371 29.306 29.700 -0.039 0.000 0.743 167 E HN 0.580 nan 8.360 nan 0.000 0.453 168 M N 0.333 119.895 119.600 -0.062 0.000 2.082 168 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 168 M C 2.237 178.497 176.300 -0.067 0.000 1.069 168 M CA 1.591 56.857 55.300 -0.057 0.000 1.102 168 M CB -0.109 32.456 32.600 -0.058 0.000 1.336 168 M HN 0.058 nan 8.290 nan 0.000 0.404 169 I N 0.013 120.511 120.570 -0.119 0.000 2.202 169 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 169 I C 2.133 178.132 176.117 -0.197 0.000 1.091 169 I CA 1.046 62.193 61.300 -0.256 0.000 1.368 169 I CB -0.380 37.280 38.000 -0.567 0.000 1.058 169 I HN 0.343 nan 8.210 nan 0.000 0.410 170 L N 0.615 121.756 121.223 -0.136 0.000 2.187 170 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 170 L C 1.373 178.222 176.870 -0.036 0.000 1.100 170 L CA 1.050 55.846 54.840 -0.074 0.000 0.765 170 L CB -0.611 41.429 42.059 -0.031 0.000 0.904 170 L HN 0.362 nan 8.230 nan 0.000 0.437 171 N N -0.248 118.435 118.700 -0.029 0.000 2.230 171 N HA 0.012 4.752 4.740 -0.000 0.000 0.202 171 N C 0.382 175.887 175.510 -0.009 0.000 1.119 171 N CA 0.148 53.190 53.050 -0.012 0.000 0.851 171 N CB 0.238 38.721 38.487 -0.007 0.000 0.990 171 N HN 0.236 nan 8.380 nan 0.000 0.497 172 K N 2.796 123.188 120.400 -0.013 0.000 2.447 172 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 172 K C -2.323 174.290 176.600 0.021 0.000 1.031 172 K CA -1.079 55.215 56.287 0.012 0.000 1.019 172 K CB 0.485 33.005 32.500 0.034 0.000 0.918 172 K HN -0.079 nan 8.250 nan 0.000 0.476 173 P HA 0.012 nan 4.420 nan 0.000 0.264 173 P C 0.237 177.551 177.300 0.022 0.000 1.193 173 P CA 0.493 63.603 63.100 0.017 0.000 0.763 173 P CB 0.573 32.282 31.700 0.015 0.000 0.810 174 G N 2.731 111.537 108.800 0.011 0.000 2.160 174 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 174 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 174 G C 0.107 175.012 174.900 0.009 0.000 1.008 174 G CA -0.403 44.699 45.100 0.003 0.000 0.724 174 G HN 0.608 nan 8.290 nan 0.000 0.514 175 L N -0.201 121.038 121.223 0.028 0.000 2.667 175 L HA 0.105 4.444 4.340 -0.000 0.000 0.278 175 L C 1.525 178.392 176.870 -0.005 0.000 1.217 175 L CA 1.520 56.398 54.840 0.062 0.000 0.935 175 L CB 0.689 42.778 42.059 0.050 0.000 1.193 175 L HN 0.438 nan 8.230 nan 0.000 0.493 176 K N 4.204 124.576 120.400 -0.046 0.000 2.262 176 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 176 K C -0.527 175.777 176.600 -0.494 0.000 1.058 176 K CA 0.386 56.472 56.287 -0.335 0.000 0.974 176 K CB 0.338 32.543 32.500 -0.492 0.000 0.910 176 K HN 0.534 nan 8.250 nan 0.000 0.484 177 Y N 1.588 121.992 120.300 0.173 0.000 2.338 177 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 177 Y C -0.633 175.474 175.900 0.345 0.000 0.968 177 Y CA -1.169 57.044 58.100 0.188 0.000 1.123 177 Y CB 1.725 40.247 38.460 0.104 0.000 1.165 177 Y HN -0.251 nan 8.280 nan 0.000 0.452 178 K N 4.521 125.126 120.400 0.341 0.000 2.295 178 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 178 K C -2.520 174.258 176.600 0.297 0.000 1.011 178 K CA -1.659 54.760 56.287 0.221 0.000 0.953 178 K CB 0.261 32.818 32.500 0.094 0.000 0.956 178 K HN 0.280 nan 8.250 nan 0.000 0.477 179 P HA -0.072 nan 4.420 nan 0.000 0.264 179 P C -0.455 176.895 177.300 0.084 0.000 1.193 179 P CA 0.283 63.446 63.100 0.104 0.000 0.763 179 P CB 0.947 32.487 31.700 -0.266 0.000 0.810 180 A N 3.571 126.465 122.820 0.123 0.000 1.970 180 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 180 A C 0.706 178.314 177.584 0.041 0.000 1.170 180 A CA 1.322 53.407 52.037 0.080 0.000 0.645 180 A CB 0.016 19.075 19.000 0.099 0.000 0.816 180 A HN 0.430 nan 8.150 nan 0.000 0.447 181 V N -0.196 119.737 119.914 0.031 0.000 2.888 181 V HA 0.295 4.414 4.120 -0.000 0.000 0.309 181 V C -1.032 175.045 176.094 -0.029 0.000 1.114 181 V CA -0.906 61.401 62.300 0.013 0.000 0.940 181 V CB 1.973 33.823 31.823 0.045 0.000 1.021 181 V HN 0.502 nan 8.190 nan 0.000 0.426 182 N N 2.677 121.363 118.700 -0.023 0.000 2.443 182 N HA 0.373 5.113 4.740 -0.000 0.000 0.269 182 N C -0.845 174.670 175.510 0.009 0.000 0.985 182 N CA -0.450 52.578 53.050 -0.037 0.000 0.921 182 N CB 1.535 40.017 38.487 -0.009 0.000 1.195 182 N HN 0.796 nan 8.380 nan 0.000 0.492 183 Q N 5.543 125.357 119.800 0.022 0.000 2.331 183 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 183 Q C -0.799 175.279 176.000 0.131 0.000 0.957 183 Q CA -0.517 55.342 55.803 0.094 0.000 0.923 183 Q CB 0.663 29.474 28.738 0.122 0.000 1.212 183 Q HN 0.665 nan 8.270 nan 0.000 0.443 184 I N -0.322 120.262 120.570 0.023 0.000 2.969 184 I HA 0.542 4.712 4.170 -0.000 0.000 0.307 184 I C -0.641 175.028 176.117 -0.747 0.000 1.149 184 I CA -1.246 59.929 61.300 -0.208 0.000 1.008 184 I CB 2.053 39.993 38.000 -0.100 0.000 1.232 184 I HN 0.510 nan 8.210 nan 0.000 0.435 185 E N 2.515 122.006 120.200 -1.181 0.000 2.376 185 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 185 E C -1.518 174.789 176.600 -0.489 0.000 1.009 185 E CA -0.124 55.649 56.400 -1.045 0.000 0.902 185 E CB 0.942 30.255 29.700 -0.644 0.000 0.972 185 E HN 0.724 nan 8.360 nan 0.000 0.439 186 C N 7.041 126.147 119.300 -0.323 0.000 2.871 186 C HA 0.518 4.978 4.460 -0.000 0.000 0.378 186 C C -1.469 173.462 174.990 -0.099 0.000 1.052 186 C CA -0.335 58.522 59.018 -0.268 0.000 1.250 186 C CB 0.537 28.171 27.740 -0.177 0.000 1.689 186 C HN 0.987 nan 8.230 nan 0.000 0.506 187 H N 2.368 121.491 119.070 0.090 0.000 2.917 187 H HA 0.345 4.901 4.556 -0.000 0.000 0.299 187 H C -2.833 172.650 175.328 0.258 0.000 1.418 187 H CA -1.088 55.062 56.048 0.172 0.000 1.138 187 H CB 0.455 30.277 29.762 0.101 0.000 1.830 187 H HN 0.114 nan 8.280 nan 0.000 0.514 188 P HA -0.135 nan 4.420 nan 0.000 0.220 188 P C 0.660 178.239 177.300 0.466 0.000 1.144 188 P CA 1.489 64.764 63.100 0.292 0.000 0.800 188 P CB -0.086 31.639 31.700 0.042 0.000 0.772 189 Y N -2.003 118.632 120.300 0.559 0.000 2.511 189 Y HA 0.323 4.873 4.550 -0.000 0.000 0.279 189 Y C 1.065 177.172 175.900 0.345 0.000 1.157 189 Y CA -0.502 57.895 58.100 0.496 0.000 1.300 189 Y CB -0.288 38.553 38.460 0.636 0.000 1.052 189 Y HN -0.118 nan 8.280 nan 0.000 0.529 190 L N 0.363 121.705 121.223 0.199 0.000 2.492 190 L HA 0.286 4.626 4.340 -0.000 0.000 0.259 190 L C 0.844 177.641 176.870 -0.121 0.000 1.229 190 L CA 0.062 54.864 54.840 -0.063 0.000 0.903 190 L CB 0.448 42.324 42.059 -0.305 0.000 1.114 190 L HN 0.055 nan 8.230 nan 0.000 0.494 191 T N -1.819 112.749 114.554 0.023 0.000 3.067 191 T HA 0.031 4.380 4.350 -0.000 0.000 0.261 191 T C 0.683 175.365 174.700 -0.031 0.000 1.110 191 T CA 0.559 62.682 62.100 0.038 0.000 1.113 191 T CB -0.115 68.828 68.868 0.124 0.000 0.917 191 T HN 0.572 nan 8.240 nan 0.000 0.499 192 Q N 0.319 120.097 119.800 -0.038 0.000 2.494 192 Q HA -0.225 4.115 4.340 -0.000 0.000 0.272 192 Q C 0.745 176.718 176.000 -0.044 0.000 1.145 192 Q CA 0.987 56.765 55.803 -0.041 0.000 0.943 192 Q CB -1.873 26.825 28.738 -0.066 0.000 1.338 192 Q HN 0.761 nan 8.270 nan 0.000 0.492 193 E N 0.706 120.873 120.200 -0.054 0.000 2.097 193 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 193 E C 1.652 178.181 176.600 -0.118 0.000 1.000 193 E CA 1.386 57.741 56.400 -0.075 0.000 0.804 193 E CB 0.020 29.681 29.700 -0.066 0.000 0.740 193 E HN 0.422 nan 8.360 nan 0.000 0.454 194 K N 0.348 120.625 120.400 -0.205 0.000 2.025 194 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 194 K C 2.219 178.691 176.600 -0.213 0.000 1.049 194 K CA 0.698 56.718 56.287 -0.444 0.000 0.933 194 K CB -0.172 31.735 32.500 -0.988 0.000 0.714 194 K HN 0.007 nan 8.250 nan 0.000 0.438 195 L N 1.574 122.830 121.223 0.055 0.000 2.093 195 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 195 L C 1.879 178.872 176.870 0.205 0.000 1.085 195 L CA 1.437 56.460 54.840 0.304 0.000 0.755 195 L CB -0.215 42.010 42.059 0.276 0.000 0.904 195 L HN 0.147 nan 8.230 nan 0.000 0.435 196 I N -0.704 119.911 120.570 0.074 0.000 2.179 196 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 196 I C 2.607 178.742 176.117 0.030 0.000 1.088 196 I CA 1.674 62.992 61.300 0.030 0.000 1.357 196 I CB -0.433 37.547 38.000 -0.033 0.000 1.051 196 I HN 0.488 nan 8.210 nan 0.000 0.409 197 Q N 0.744 120.550 119.800 0.010 0.000 2.061 197 Q HA -0.306 4.033 4.340 -0.000 0.000 0.204 197 Q C 2.394 178.419 176.000 0.042 0.000 0.984 197 Q CA 2.159 57.959 55.803 -0.004 0.000 0.846 197 Q CB -0.521 28.192 28.738 -0.042 0.000 0.902 197 Q HN 0.580 nan 8.270 nan 0.000 0.421 198 Y N 0.841 121.152 120.300 0.017 0.000 2.097 198 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 198 Y C 2.439 178.380 175.900 0.069 0.000 1.152 198 Y CA 2.041 60.195 58.100 0.090 0.000 1.136 198 Y CB -0.737 37.875 38.460 0.253 0.000 0.975 198 Y HN 0.319 nan 8.280 nan 0.000 0.498 199 C N 0.756 120.129 119.300 0.122 0.000 2.429 199 C HA -0.221 4.239 4.460 -0.000 0.000 0.277 199 C C 2.617 177.552 174.990 -0.092 0.000 1.262 199 C CA 1.542 60.559 59.018 -0.002 0.000 1.733 199 C CB -1.241 26.557 27.740 0.096 0.000 2.010 199 C HN 0.651 nan 8.230 nan 0.000 0.483 200 Q N 0.902 120.666 119.800 -0.059 0.000 2.167 200 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 200 Q C 2.375 178.319 176.000 -0.093 0.000 0.970 200 Q CA 1.860 57.623 55.803 -0.067 0.000 0.855 200 Q CB -0.293 28.414 28.738 -0.052 0.000 0.911 200 Q HN 0.865 nan 8.270 nan 0.000 0.438 201 S N 0.429 116.054 115.700 -0.124 0.000 2.447 201 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 201 S C 1.509 176.008 174.600 -0.168 0.000 1.006 201 S CA 0.687 58.806 58.200 -0.135 0.000 0.957 201 S CB 0.098 63.217 63.200 -0.136 0.000 0.773 201 S HN 0.115 nan 8.310 nan 0.000 0.507 202 K N 0.859 121.120 120.400 -0.231 0.000 2.387 202 K HA 0.285 4.605 4.320 -0.000 0.000 0.198 202 K C 1.245 177.775 176.600 -0.117 0.000 1.022 202 K CA 0.518 56.682 56.287 -0.205 0.000 1.128 202 K CB -0.250 32.064 32.500 -0.310 0.000 0.853 202 K HN 0.569 nan 8.250 nan 0.000 0.523 203 G N 2.069 110.814 108.800 -0.091 0.000 2.160 203 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.251 203 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.251 203 G C 0.066 174.941 174.900 -0.043 0.000 1.008 203 G CA 0.025 45.092 45.100 -0.055 0.000 0.724 203 G HN 0.326 nan 8.290 nan 0.000 0.514 204 I N 0.716 121.253 120.570 -0.054 0.000 2.331 204 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 204 I C 0.853 176.954 176.117 -0.026 0.000 0.998 204 I CA -1.070 60.210 61.300 -0.034 0.000 1.267 204 I CB 1.672 39.651 38.000 -0.036 0.000 1.386 204 I HN -0.125 nan 8.210 nan 0.000 0.476 205 V N 7.474 127.377 119.914 -0.017 0.000 2.614 205 V HA 0.114 4.234 4.120 -0.000 0.000 0.291 205 V C 0.289 176.376 176.094 -0.011 0.000 1.049 205 V CA -0.365 61.922 62.300 -0.021 0.000 1.038 205 V CB 1.452 33.261 31.823 -0.024 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.473 124.378 119.914 -0.016 0.000 2.394 206 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 206 V C 0.348 176.441 176.094 -0.002 0.000 1.031 206 V CA -0.285 62.010 62.300 -0.008 0.000 0.881 206 V CB 1.850 33.662 31.823 -0.019 0.000 0.982 206 V HN 0.980 nan 8.190 nan 0.000 0.451 207 T N 4.439 119.010 114.554 0.027 0.000 2.794 207 T HA 0.606 4.955 4.350 -0.000 0.000 0.280 207 T C 0.130 174.859 174.700 0.050 0.000 0.987 207 T CA -0.253 61.882 62.100 0.059 0.000 0.993 207 T CB 1.461 70.403 68.868 0.123 0.000 0.939 207 T HN 0.859 nan 8.240 nan 0.000 0.449 208 A N 3.837 126.677 122.820 0.033 0.000 2.269 208 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 208 A C -0.355 177.298 177.584 0.115 0.000 1.266 208 A CA -0.650 51.390 52.037 0.006 0.000 0.894 208 A CB -0.331 18.653 19.000 -0.027 0.000 1.147 208 A HN 0.820 nan 8.150 nan 0.000 0.537 209 Y N 0.918 121.269 120.300 0.084 0.000 2.519 209 Y HA 0.584 5.133 4.550 -0.000 0.000 0.324 209 Y C 0.585 176.589 175.900 0.174 0.000 1.214 209 Y CA -1.392 56.784 58.100 0.127 0.000 1.260 209 Y CB 0.428 38.967 38.460 0.132 0.000 1.311 209 Y HN 0.744 nan 8.280 nan 0.000 0.505 210 S N 1.313 117.347 115.700 0.556 0.000 3.559 210 S HA -0.130 4.340 4.470 -0.000 0.000 0.369 210 S C -1.749 173.024 174.600 0.289 0.000 0.987 210 S CA 0.665 59.115 58.200 0.418 0.000 1.187 210 S CB -1.321 62.197 63.200 0.530 0.000 0.914 210 S HN 0.850 nan 8.310 nan 0.000 0.480 211 P HA -0.014 nan 4.420 nan 0.000 0.223 211 P C 0.931 178.314 177.300 0.139 0.000 1.151 211 P CA 0.793 64.007 63.100 0.190 0.000 0.787 211 P CB -0.005 31.779 31.700 0.141 0.000 0.788 212 L N -1.749 119.527 121.223 0.089 0.000 2.628 212 L HA 0.369 4.709 4.340 -0.000 0.000 0.229 212 L C 1.439 178.290 176.870 -0.032 0.000 1.137 212 L CA 0.488 55.343 54.840 0.026 0.000 0.909 212 L CB -0.768 41.308 42.059 0.029 0.000 1.137 212 L HN 0.061 nan 8.230 nan 0.000 0.470 213 G N -0.179 108.578 108.800 -0.072 0.000 2.143 213 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.249 213 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.249 213 G C 0.517 175.411 174.900 -0.009 0.000 0.981 213 G CA 0.321 45.332 45.100 -0.149 0.000 0.665 213 G HN 0.310 nan 8.290 nan 0.000 0.528 214 S N -0.205 115.511 115.700 0.026 0.000 3.524 214 S HA -0.150 4.320 4.470 -0.000 0.000 0.377 214 S C 0.162 174.708 174.600 -0.090 0.000 0.949 214 S CA 1.121 59.313 58.200 -0.013 0.000 1.264 214 S CB -0.319 62.923 63.200 0.070 0.000 0.918 214 S HN 0.674 nan 8.310 nan 0.000 0.517 215 P HA -0.110 nan 4.420 nan 0.000 0.219 215 P C 0.864 178.077 177.300 -0.144 0.000 1.146 215 P CA 1.599 64.657 63.100 -0.069 0.000 0.808 215 P CB -0.164 31.509 31.700 -0.045 0.000 0.779 216 D N -0.170 120.102 120.400 -0.214 0.000 2.328 216 D HA -0.055 4.584 4.640 -0.000 0.000 0.221 216 D C 0.687 176.719 176.300 -0.448 0.000 1.072 216 D CA -0.274 53.554 54.000 -0.287 0.000 0.850 216 D CB -0.752 39.881 40.800 -0.278 0.000 0.922 216 D HN 0.265 nan 8.370 nan 0.000 0.516 217 R N 0.945 121.123 120.500 -0.537 0.000 2.585 217 R HA 0.094 4.434 4.340 -0.000 0.000 0.275 217 R C -1.646 174.230 176.300 -0.707 0.000 1.018 217 R CA -0.779 54.813 56.100 -0.846 0.000 1.072 217 R CB -0.306 29.353 30.300 -1.068 0.000 0.953 217 R HN -0.127 nan 8.270 nan 0.000 0.419 218 P HA -0.124 nan 4.420 nan 0.000 0.225 218 P C 0.176 177.475 177.300 -0.002 0.000 1.148 218 P CA 1.053 64.049 63.100 -0.174 0.000 0.779 218 P CB -0.116 31.615 31.700 0.050 0.000 0.780 219 W N -1.183 120.162 121.300 0.076 0.000 3.239 219 W HA 0.686 5.346 4.660 -0.000 0.000 0.368 219 W C 0.055 176.632 176.519 0.096 0.000 1.154 219 W CA -0.839 56.554 57.345 0.081 0.000 1.860 219 W CB -1.083 28.433 29.460 0.095 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.643 220 A N 1.989 124.759 122.820 -0.083 0.000 2.531 220 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 220 A C -0.038 177.602 177.584 0.094 0.000 1.062 220 A CA 0.101 52.145 52.037 0.012 0.000 0.760 220 A CB 0.239 19.200 19.000 -0.064 0.000 0.995 220 A HN 0.243 nan 8.150 nan 0.000 0.501 221 K N 2.182 122.663 120.400 0.135 0.000 2.203 221 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 221 K C -1.844 174.798 176.600 0.070 0.000 0.944 221 K CA -2.091 54.260 56.287 0.106 0.000 0.829 221 K CB 1.481 34.059 32.500 0.130 0.000 1.125 221 K HN 0.331 nan 8.250 nan 0.000 0.430 222 P HA -0.140 nan 4.420 nan 0.000 0.221 222 P C -0.265 177.042 177.300 0.012 0.000 1.145 222 P CA 1.215 64.329 63.100 0.022 0.000 0.795 222 P CB 0.411 32.119 31.700 0.014 0.000 0.775 223 E N -0.467 119.744 120.200 0.018 0.000 2.358 223 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 223 E C 0.449 177.030 176.600 -0.032 0.000 1.010 223 E CA 0.310 56.706 56.400 -0.006 0.000 0.856 223 E CB -0.655 29.047 29.700 0.002 0.000 0.795 223 E HN 0.304 nan 8.360 nan 0.000 0.504 224 D N 2.374 122.778 120.400 0.006 0.000 2.414 224 D HA 0.046 4.685 4.640 -0.000 0.000 0.242 224 D C -1.948 174.274 176.300 -0.130 0.000 1.129 224 D CA -1.294 52.691 54.000 -0.025 0.000 0.885 224 D CB 0.290 41.203 40.800 0.189 0.000 1.198 224 D HN 0.011 nan 8.370 nan 0.000 0.437 225 P HA 0.054 nan 4.420 nan 0.000 0.270 225 P C -0.643 176.621 177.300 -0.060 0.000 1.223 225 P CA -0.390 62.542 63.100 -0.280 0.000 0.785 225 P CB 0.735 32.114 31.700 -0.535 0.000 0.923 226 S N 1.284 117.006 115.700 0.037 0.000 2.552 226 S HA 0.279 4.749 4.470 -0.000 0.000 0.314 226 S C 1.121 175.763 174.600 0.070 0.000 1.099 226 S CA -0.795 57.447 58.200 0.070 0.000 1.070 226 S CB 0.237 63.453 63.200 0.026 0.000 0.998 226 S HN 0.326 nan 8.310 nan 0.000 0.474 227 L N 4.467 125.688 121.223 -0.004 0.000 2.083 227 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 227 L C 2.062 178.885 176.870 -0.078 0.000 1.083 227 L CA 1.275 56.014 54.840 -0.169 0.000 0.752 227 L CB -0.319 41.573 42.059 -0.279 0.000 0.899 227 L HN 0.705 nan 8.230 nan 0.000 0.433 228 L N -0.800 120.400 121.223 -0.039 0.000 2.275 228 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 228 L C 1.865 178.725 176.870 -0.017 0.000 1.119 228 L CA 0.836 55.662 54.840 -0.023 0.000 0.790 228 L CB -0.144 41.906 42.059 -0.014 0.000 0.919 228 L HN 0.199 nan 8.230 nan 0.000 0.443 229 E N -1.033 119.159 120.200 -0.013 0.000 2.498 229 E HA -0.006 4.343 4.350 -0.000 0.000 0.203 229 E C 0.108 176.699 176.600 -0.015 0.000 1.013 229 E CA -0.176 56.217 56.400 -0.013 0.000 0.927 229 E CB 0.261 29.955 29.700 -0.011 0.000 1.012 229 E HN 0.108 nan 8.360 nan 0.000 0.482 230 D N 0.908 121.300 120.400 -0.013 0.000 2.382 230 D HA -0.033 4.606 4.640 -0.000 0.000 0.259 230 D C -1.536 174.738 176.300 -0.043 0.000 1.224 230 D CA -1.573 52.413 54.000 -0.023 0.000 0.894 230 D CB 1.341 42.135 40.800 -0.010 0.000 1.127 230 D HN 0.028 nan 8.370 nan 0.000 0.487 231 P HA -0.101 nan 4.420 nan 0.000 0.220 231 P C 1.092 178.369 177.300 -0.037 0.000 1.148 231 P CA 0.792 63.868 63.100 -0.040 0.000 0.803 231 P CB 0.381 32.056 31.700 -0.042 0.000 0.782 232 R N -0.435 120.019 120.500 -0.076 0.000 2.092 232 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 232 R C 2.473 178.802 176.300 0.049 0.000 1.119 232 R CA 1.060 57.133 56.100 -0.045 0.000 0.970 232 R CB -0.638 29.514 30.300 -0.247 0.000 0.864 232 R HN 0.259 nan 8.270 nan 0.000 0.440 233 I N 0.666 121.247 120.570 0.019 0.000 2.480 233 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 233 I C 1.941 178.080 176.117 0.036 0.000 1.124 233 I CA 0.985 62.319 61.300 0.057 0.000 1.444 233 I CB -0.146 37.866 38.000 0.021 0.000 1.098 233 I HN 0.046 nan 8.210 nan 0.000 0.428 234 K N 1.293 121.700 120.400 0.012 0.000 2.113 234 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 234 K C 2.267 178.878 176.600 0.018 0.000 1.047 234 K CA 1.672 57.963 56.287 0.008 0.000 0.928 234 K CB -0.275 32.222 32.500 -0.005 0.000 0.716 234 K HN 0.332 nan 8.250 nan 0.000 0.446 235 A N 1.265 124.099 122.820 0.024 0.000 1.898 235 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 235 A C 2.106 179.715 177.584 0.041 0.000 1.181 235 A CA 1.185 53.237 52.037 0.025 0.000 0.620 235 A CB -0.492 18.525 19.000 0.028 0.000 0.819 235 A HN 0.167 nan 8.150 nan 0.000 0.442 236 I N -0.144 120.472 120.570 0.076 0.000 2.226 236 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 236 I C 2.975 179.195 176.117 0.172 0.000 1.100 236 I CA 1.045 62.422 61.300 0.128 0.000 1.374 236 I CB -0.347 37.738 38.000 0.142 0.000 1.057 236 I HN 0.349 nan 8.210 nan 0.000 0.413 237 A N 0.828 123.710 122.820 0.104 0.000 1.883 237 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 237 A C 2.563 180.166 177.584 0.032 0.000 1.186 237 A CA 2.029 54.105 52.037 0.066 0.000 0.624 237 A CB -1.001 18.009 19.000 0.017 0.000 0.822 237 A HN 0.430 nan 8.150 nan 0.000 0.444 238 A N -0.352 122.475 122.820 0.011 0.000 1.940 238 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 238 A C 2.123 179.686 177.584 -0.035 0.000 1.176 238 A CA 2.120 54.149 52.037 -0.014 0.000 0.631 238 A CB -0.495 18.496 19.000 -0.014 0.000 0.814 238 A HN 0.575 nan 8.150 nan 0.000 0.446 239 K N -1.323 119.047 120.400 -0.050 0.000 2.152 239 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 239 K C 1.289 177.741 176.600 -0.247 0.000 1.048 239 K CA 1.526 57.722 56.287 -0.151 0.000 0.933 239 K CB -0.187 32.195 32.500 -0.196 0.000 0.721 239 K HN 0.673 nan 8.250 nan 0.000 0.447 240 H N 0.156 119.203 119.070 -0.038 0.000 2.586 240 H HA 0.049 4.605 4.556 -0.000 0.000 0.273 240 H C -0.382 174.854 175.328 -0.153 0.000 0.997 240 H CA 0.349 56.352 56.048 -0.075 0.000 1.177 240 H CB 0.523 30.230 29.762 -0.093 0.000 1.471 240 H HN 0.274 nan 8.280 nan 0.000 0.538 241 D N 1.440 121.817 120.400 -0.039 0.000 2.708 241 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 241 D C 0.035 176.258 176.300 -0.129 0.000 1.146 241 D CA 0.895 54.854 54.000 -0.068 0.000 0.662 241 D CB -0.390 40.380 40.800 -0.051 0.000 1.059 241 D HN 0.326 nan 8.370 nan 0.000 0.428 242 K N -0.395 119.905 120.400 -0.167 0.000 2.352 242 K HA 0.537 4.856 4.320 -0.000 0.000 0.240 242 K C 0.766 177.291 176.600 -0.125 0.000 1.017 242 K CA -0.519 55.623 56.287 -0.242 0.000 0.851 242 K CB 1.099 33.270 32.500 -0.548 0.000 1.261 242 K HN 0.128 nan 8.250 nan 0.000 0.451 243 T N -2.646 111.849 114.554 -0.098 0.000 2.849 243 T HA 0.079 4.429 4.350 -0.000 0.000 0.284 243 T C 1.479 176.163 174.700 -0.026 0.000 1.004 243 T CA 0.091 62.165 62.100 -0.045 0.000 1.021 243 T CB 0.608 69.462 68.868 -0.023 0.000 1.013 243 T HN 0.643 nan 8.240 nan 0.000 0.527 244 T N -0.882 113.667 114.554 -0.008 0.000 2.833 244 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 244 T C 2.296 177.005 174.700 0.016 0.000 1.054 244 T CA 0.963 63.066 62.100 0.005 0.000 1.135 244 T CB -0.965 67.902 68.868 -0.002 0.000 0.869 244 T HN 0.836 nan 8.240 nan 0.000 0.466 245 A N 1.706 124.535 122.820 0.015 0.000 1.877 245 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 245 A C 2.486 180.099 177.584 0.047 0.000 1.186 245 A CA 1.781 53.836 52.037 0.030 0.000 0.620 245 A CB -0.942 18.076 19.000 0.030 0.000 0.822 245 A HN 0.643 nan 8.150 nan 0.000 0.443 246 Q N -0.616 119.206 119.800 0.037 0.000 2.084 246 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 246 Q C 2.130 178.230 176.000 0.167 0.000 0.978 246 Q CA 1.655 57.498 55.803 0.066 0.000 0.844 246 Q CB -0.348 28.380 28.738 -0.016 0.000 0.898 246 Q HN 0.495 nan 8.270 nan 0.000 0.426 247 V N 0.935 120.930 119.914 0.134 0.000 2.343 247 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 247 V C 2.089 178.270 176.094 0.146 0.000 1.051 247 V CA 1.514 63.926 62.300 0.186 0.000 1.036 247 V CB -0.414 31.476 31.823 0.112 0.000 0.654 247 V HN 0.371 nan 8.190 nan 0.000 0.451 248 L N -0.977 120.309 121.223 0.106 0.000 2.201 248 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 248 L C 2.182 179.140 176.870 0.148 0.000 1.105 248 L CA 1.326 56.243 54.840 0.129 0.000 0.775 248 L CB -0.323 41.783 42.059 0.079 0.000 0.913 248 L HN 0.303 nan 8.230 nan 0.000 0.440 249 I N -0.955 119.670 120.570 0.092 0.000 2.400 249 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 249 I C 2.665 178.766 176.117 -0.027 0.000 1.109 249 I CA 0.436 61.755 61.300 0.032 0.000 1.425 249 I CB -0.076 37.925 38.000 0.001 0.000 1.094 249 I HN 0.104 nan 8.210 nan 0.000 0.425 250 R N 1.232 121.719 120.500 -0.021 0.000 2.096 250 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 250 R C 2.174 178.430 176.300 -0.074 0.000 1.127 250 R CA 1.525 57.532 56.100 -0.155 0.000 0.968 250 R CB -0.892 29.231 30.300 -0.295 0.000 0.861 250 R HN 0.331 nan 8.270 nan 0.000 0.440 251 F N 2.015 121.898 119.950 -0.112 0.000 2.027 251 F HA -0.185 4.341 4.527 -0.000 0.000 0.297 251 F C -0.761 174.988 175.800 -0.085 0.000 1.129 251 F CA 1.640 59.588 58.000 -0.086 0.000 1.195 251 F CB -0.654 38.326 39.000 -0.034 0.000 0.960 251 F HN 0.128 nan 8.300 nan 0.000 0.485 252 P HA -0.211 nan 4.420 nan 0.000 0.218 252 P C 1.750 178.900 177.300 -0.250 0.000 1.148 252 P CA 1.982 64.859 63.100 -0.371 0.000 0.822 252 P CB -0.365 31.217 31.700 -0.197 0.000 0.784 253 M N -0.531 118.954 119.600 -0.192 0.000 2.108 253 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 253 M C 2.224 178.421 176.300 -0.171 0.000 1.066 253 M CA 1.892 57.087 55.300 -0.175 0.000 1.107 253 M CB -0.953 31.516 32.600 -0.217 0.000 1.356 253 M HN 0.004 nan 8.290 nan 0.000 0.406 254 Q N -0.279 119.409 119.800 -0.186 0.000 2.482 254 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 254 Q C 1.155 177.063 176.000 -0.152 0.000 0.961 254 Q CA 0.482 56.192 55.803 -0.155 0.000 0.945 254 Q CB 0.120 28.777 28.738 -0.134 0.000 1.012 254 Q HN 0.494 nan 8.270 nan 0.000 0.515 255 R N 0.492 120.869 120.500 -0.205 0.000 2.427 255 R HA 0.112 4.452 4.340 -0.000 0.000 0.262 255 R C -0.200 176.012 176.300 -0.146 0.000 0.943 255 R CA -0.134 55.849 56.100 -0.196 0.000 1.081 255 R CB 0.371 30.491 30.300 -0.300 0.000 1.166 255 R HN 0.167 nan 8.270 nan 0.000 0.534 256 N N 0.941 119.565 118.700 -0.126 0.000 2.754 256 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 256 N C -0.805 174.650 175.510 -0.092 0.000 1.093 256 N CA 0.976 53.969 53.050 -0.096 0.000 0.699 256 N CB -1.319 37.121 38.487 -0.078 0.000 1.016 256 N HN 0.278 nan 8.380 nan 0.000 0.552 257 L N -0.127 121.030 121.223 -0.110 0.000 2.334 257 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 257 L C 0.935 177.768 176.870 -0.062 0.000 1.036 257 L CA -1.070 53.717 54.840 -0.089 0.000 0.807 257 L CB 1.455 43.444 42.059 -0.117 0.000 1.231 257 L HN -0.256 nan 8.230 nan 0.000 0.438 258 V N 2.380 122.279 119.914 -0.025 0.000 2.649 258 V HA 0.308 4.427 4.120 -0.000 0.000 0.292 258 V C 0.039 176.152 176.094 0.032 0.000 1.055 258 V CA -0.325 61.987 62.300 0.019 0.000 1.023 258 V CB 1.919 33.779 31.823 0.061 0.000 0.992 258 V HN 0.489 nan 8.190 nan 0.000 0.480 259 V N 6.410 126.345 119.914 0.035 0.000 2.789 259 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 259 V C -0.446 175.676 176.094 0.047 0.000 1.073 259 V CA -0.597 61.726 62.300 0.038 0.000 0.921 259 V CB 2.017 33.843 31.823 0.004 0.000 1.009 259 V HN 0.796 nan 8.190 nan 0.000 0.426 260 I N 4.261 124.878 120.570 0.077 0.000 2.925 260 I HA 0.549 4.718 4.170 -0.000 0.000 0.296 260 I C -2.639 173.545 176.117 0.112 0.000 1.413 260 I CA -1.769 59.568 61.300 0.063 0.000 0.932 260 I CB 1.287 39.314 38.000 0.045 0.000 1.873 260 I HN 0.372 nan 8.210 nan 0.000 0.619 261 P HA 0.052 nan 4.420 nan 0.000 0.271 261 P C -0.650 176.709 177.300 0.098 0.000 1.216 261 P CA 0.011 63.182 63.100 0.118 0.000 0.776 261 P CB 1.249 33.021 31.700 0.120 0.000 0.881 262 K N 2.051 122.492 120.400 0.068 0.000 2.183 262 K HA 0.453 4.772 4.320 -0.000 0.000 0.274 262 K C -0.922 175.674 176.600 -0.006 0.000 1.009 262 K CA -0.319 55.980 56.287 0.021 0.000 0.888 262 K CB 0.800 33.299 32.500 -0.002 0.000 1.078 262 K HN 0.471 nan 8.250 nan 0.000 0.459 263 S N 2.345 118.028 115.700 -0.029 0.000 2.533 263 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 263 S C -0.247 174.318 174.600 -0.059 0.000 1.143 263 S CA -0.577 57.600 58.200 -0.038 0.000 0.891 263 S CB 1.185 64.379 63.200 -0.010 0.000 1.105 263 S HN 0.427 nan 8.310 nan 0.000 0.468 264 V N 1.090 120.970 119.914 -0.057 0.000 3.376 264 V HA 0.482 4.601 4.120 -0.000 0.000 0.313 264 V C 0.132 176.201 176.094 -0.043 0.000 1.393 264 V CA -0.010 62.257 62.300 -0.055 0.000 1.125 264 V CB 0.032 31.822 31.823 -0.055 0.000 1.037 264 V HN 0.684 nan 8.190 nan 0.000 0.440 265 T N 3.112 117.646 114.554 -0.034 0.000 2.772 265 T HA 0.435 4.784 4.350 -0.000 0.000 0.288 265 T C -1.903 172.789 174.700 -0.012 0.000 0.994 265 T CA -0.873 61.214 62.100 -0.022 0.000 0.951 265 T CB 1.807 70.666 68.868 -0.016 0.000 0.933 265 T HN 0.136 nan 8.240 nan 0.000 0.447 266 P HA -0.193 nan 4.420 nan 0.000 0.216 266 P C 1.727 179.038 177.300 0.018 0.000 1.150 266 P CA 0.952 64.049 63.100 -0.004 0.000 0.843 266 P CB 0.248 31.944 31.700 -0.007 0.000 0.787 267 E N 0.256 120.467 120.200 0.018 0.000 2.150 267 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 267 E C 1.894 178.522 176.600 0.048 0.000 0.985 267 E CA 1.133 57.552 56.400 0.031 0.000 0.814 267 E CB -0.693 29.019 29.700 0.020 0.000 0.752 267 E HN 0.292 nan 8.360 nan 0.000 0.466 268 R N 0.397 120.921 120.500 0.040 0.000 2.093 268 R HA 0.155 4.495 4.340 -0.000 0.000 0.224 268 R C 2.696 179.055 176.300 0.098 0.000 1.101 268 R CA 0.901 57.034 56.100 0.056 0.000 0.979 268 R CB -0.284 30.035 30.300 0.032 0.000 0.877 268 R HN 0.153 nan 8.270 nan 0.000 0.441 269 I N 1.000 121.619 120.570 0.081 0.000 2.151 269 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 269 I C 2.619 178.904 176.117 0.280 0.000 1.080 269 I CA 1.553 62.926 61.300 0.122 0.000 1.339 269 I CB -0.462 37.526 38.000 -0.020 0.000 1.039 269 I HN 0.211 nan 8.210 nan 0.000 0.409 270 A N 0.257 123.189 122.820 0.188 0.000 1.877 270 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 270 A C 2.333 180.057 177.584 0.233 0.000 1.186 270 A CA 2.039 54.199 52.037 0.205 0.000 0.620 270 A CB -0.733 18.336 19.000 0.114 0.000 0.822 270 A HN 0.544 nan 8.150 nan 0.000 0.443 271 E N -0.008 120.290 120.200 0.164 0.000 2.085 271 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 271 E C 1.438 178.129 176.600 0.151 0.000 0.994 271 E CA 1.477 57.955 56.400 0.130 0.000 0.801 271 E CB -0.210 29.538 29.700 0.081 0.000 0.743 271 E HN 0.539 nan 8.360 nan 0.000 0.453 272 N N -0.138 118.676 118.700 0.191 0.000 2.443 272 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 272 N C 1.236 176.845 175.510 0.165 0.000 1.037 272 N CA 0.636 53.796 53.050 0.183 0.000 0.896 272 N CB -0.322 38.309 38.487 0.241 0.000 0.959 272 N HN 0.253 nan 8.380 nan 0.000 0.442 273 F N 1.327 121.324 119.950 0.078 0.000 2.416 273 F HA 0.121 4.648 4.527 -0.000 0.000 0.296 273 F C 0.685 176.541 175.800 0.092 0.000 1.099 273 F CA 0.514 58.514 58.000 -0.001 0.000 1.427 273 F CB 0.234 39.248 39.000 0.024 0.000 1.079 273 F HN -0.205 nan 8.300 nan 0.000 0.536 274 K N 1.231 121.711 120.400 0.133 0.000 2.751 274 K HA 0.166 4.486 4.320 -0.000 0.000 0.252 274 K C 0.314 176.932 176.600 0.030 0.000 1.277 274 K CA 0.158 56.507 56.287 0.103 0.000 1.226 274 K CB 0.065 32.650 32.500 0.142 0.000 1.658 274 K HN 0.226 nan 8.250 nan 0.000 0.303 275 V N -2.860 116.956 119.914 -0.164 0.000 3.276 275 V HA 0.205 4.325 4.120 -0.000 0.000 0.319 275 V C 0.502 176.322 176.094 -0.457 0.000 1.476 275 V CA -0.198 61.988 62.300 -0.190 0.000 1.097 275 V CB -0.626 30.988 31.823 -0.347 0.000 0.988 275 V HN 0.279 nan 8.190 nan 0.000 0.473 276 F N 2.215 122.099 119.950 -0.109 0.000 2.695 276 F HA 0.310 4.837 4.527 -0.000 0.000 0.303 276 F C 1.612 177.382 175.800 -0.051 0.000 1.091 276 F CA 0.393 58.309 58.000 -0.142 0.000 1.300 276 F CB 0.402 39.279 39.000 -0.204 0.000 1.071 276 F HN 0.383 nan 8.300 nan 0.000 0.578 277 D N -0.159 120.356 120.400 0.191 0.000 2.402 277 D HA 0.082 4.722 4.640 -0.000 0.000 0.216 277 D C 0.033 176.487 176.300 0.256 0.000 1.128 277 D CA -0.002 54.112 54.000 0.190 0.000 0.833 277 D CB -0.547 40.355 40.800 0.170 0.000 0.971 277 D HN 0.207 nan 8.370 nan 0.000 0.503 278 F N -1.181 118.752 119.950 -0.029 0.000 2.685 278 F HA 0.754 5.281 4.527 -0.000 0.000 0.315 278 F C -1.310 174.443 175.800 -0.079 0.000 1.126 278 F CA -1.406 56.572 58.000 -0.038 0.000 0.950 278 F CB 1.270 40.243 39.000 -0.045 0.000 1.360 278 F HN -0.262 nan 8.300 nan 0.000 0.469 279 E N 1.751 121.810 120.200 -0.235 0.000 2.248 279 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 279 E C -1.429 174.996 176.600 -0.290 0.000 0.877 279 E CA -0.964 55.219 56.400 -0.360 0.000 0.759 279 E CB 2.566 32.185 29.700 -0.134 0.000 1.182 279 E HN 0.680 nan 8.360 nan 0.000 0.418 280 L N 2.529 123.541 121.223 -0.351 0.000 2.380 280 L HA 0.168 4.508 4.340 -0.000 0.000 0.273 280 L C 0.759 177.624 176.870 -0.009 0.000 1.138 280 L CA -0.192 54.554 54.840 -0.157 0.000 0.832 280 L CB 0.758 42.753 42.059 -0.106 0.000 1.124 280 L HN 0.566 nan 8.230 nan 0.000 0.454 281 S N 0.700 116.460 115.700 0.101 0.000 2.600 281 S HA 0.054 4.523 4.470 -0.000 0.000 0.265 281 S C 1.253 175.877 174.600 0.040 0.000 1.325 281 S CA -0.215 58.031 58.200 0.076 0.000 1.002 281 S CB 1.289 64.549 63.200 0.100 0.000 0.921 281 S HN 0.727 nan 8.310 nan 0.000 0.554 282 S N 0.353 116.067 115.700 0.024 0.000 2.399 282 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 282 S C 1.863 176.471 174.600 0.014 0.000 1.022 282 S CA 1.188 59.397 58.200 0.014 0.000 0.983 282 S CB -0.833 62.370 63.200 0.006 0.000 0.803 282 S HN 0.834 nan 8.310 nan 0.000 0.480 283 Q N 1.261 121.072 119.800 0.018 0.000 2.050 283 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 283 Q C 1.403 177.404 176.000 0.001 0.000 0.980 283 Q CA 1.876 57.684 55.803 0.009 0.000 0.840 283 Q CB -0.257 28.490 28.738 0.016 0.000 0.898 283 Q HN 0.511 nan 8.270 nan 0.000 0.424 284 D N -0.116 120.302 120.400 0.030 0.000 2.123 284 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 284 D C 1.919 178.197 176.300 -0.037 0.000 0.992 284 D CA 1.207 55.221 54.000 0.022 0.000 0.833 284 D CB -0.108 40.751 40.800 0.098 0.000 0.954 284 D HN 0.324 nan 8.370 nan 0.000 0.455 285 M N 0.391 119.999 119.600 0.013 0.000 2.086 285 M HA -0.092 4.387 4.480 -0.000 0.000 0.261 285 M C 2.277 178.591 176.300 0.024 0.000 1.067 285 M CA 1.185 56.529 55.300 0.074 0.000 1.116 285 M CB -1.334 31.324 32.600 0.096 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.575 115.120 114.554 -0.014 0.000 2.788 286 T HA -0.111 4.238 4.350 -0.000 0.000 0.268 286 T C 1.824 176.447 174.700 -0.128 0.000 1.044 286 T CA 1.925 64.000 62.100 -0.041 0.000 1.139 286 T CB -0.314 68.537 68.868 -0.028 0.000 0.867 286 T HN 0.416 nan 8.240 nan 0.000 0.454 287 T N 2.409 116.852 114.554 -0.184 0.000 2.737 287 T HA 0.055 4.404 4.350 -0.000 0.000 0.265 287 T C 2.012 176.254 174.700 -0.763 0.000 1.038 287 T CA 0.858 62.746 62.100 -0.353 0.000 1.144 287 T CB -0.483 68.245 68.868 -0.233 0.000 0.866 287 T HN 0.238 nan 8.240 nan 0.000 0.434 288 L N 0.556 121.399 121.223 -0.632 0.000 2.042 288 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 288 L C 2.396 178.966 176.870 -0.500 0.000 1.076 288 L CA 0.697 55.062 54.840 -0.792 0.000 0.749 288 L CB -0.600 40.828 42.059 -1.052 0.000 0.893 288 L HN 0.206 nan 8.230 nan 0.000 0.432 289 L N -0.078 121.036 121.223 -0.182 0.000 2.127 289 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 289 L C 2.840 179.693 176.870 -0.027 0.000 1.089 289 L CA 2.128 56.990 54.840 0.037 0.000 0.757 289 L CB -1.393 40.713 42.059 0.079 0.000 0.899 289 L HN 0.437 nan 8.230 nan 0.000 0.434 290 S N -1.875 113.728 115.700 -0.162 0.000 2.515 290 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 290 S C 1.666 176.333 174.600 0.111 0.000 0.987 290 S CA 0.342 58.506 58.200 -0.060 0.000 0.936 290 S CB -0.518 62.626 63.200 -0.093 0.000 0.766 290 S HN 0.396 nan 8.310 nan 0.000 0.528 291 Y N 2.066 122.416 120.300 0.083 0.000 2.529 291 Y HA 0.365 4.915 4.550 -0.000 0.000 0.290 291 Y C 0.959 176.988 175.900 0.214 0.000 1.177 291 Y CA -1.584 56.603 58.100 0.144 0.000 1.305 291 Y CB -1.571 37.002 38.460 0.189 0.000 1.047 291 Y HN 0.334 nan 8.280 nan 0.000 0.522 292 N N 2.255 121.136 118.700 0.303 0.000 2.357 292 N HA -0.085 4.655 4.740 -0.000 0.000 0.257 292 N C 0.856 176.489 175.510 0.206 0.000 1.250 292 N CA 0.290 53.498 53.050 0.264 0.000 0.862 292 N CB 0.412 39.001 38.487 0.170 0.000 1.066 292 N HN 0.425 nan 8.380 nan 0.000 0.468 293 R N 1.616 122.250 120.500 0.224 0.000 2.549 293 R HA 0.276 4.615 4.340 -0.000 0.000 0.344 293 R C -0.341 176.070 176.300 0.186 0.000 0.979 293 R CA -0.550 55.635 56.100 0.141 0.000 1.140 293 R CB -0.334 29.973 30.300 0.011 0.000 1.377 293 R HN 0.415 nan 8.270 nan 0.000 0.541 294 N N 0.817 119.637 118.700 0.201 0.000 2.727 294 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 294 N C -1.408 174.251 175.510 0.250 0.000 1.048 294 N CA 1.334 54.488 53.050 0.172 0.000 0.714 294 N CB -1.097 37.463 38.487 0.120 0.000 0.959 294 N HN 0.500 nan 8.380 nan 0.000 0.544 295 W N 1.769 123.154 121.300 0.142 0.000 2.308 295 W HA 0.377 5.037 4.660 -0.000 0.000 0.311 295 W C 0.458 177.124 176.519 0.246 0.000 1.088 295 W CA -0.907 56.548 57.345 0.182 0.000 1.309 295 W CB 0.431 30.007 29.460 0.194 0.000 1.229 295 W HN 0.031 nan 8.180 nan 0.000 0.427 296 R N 5.380 125.727 120.500 -0.256 0.000 2.295 296 R HA 0.365 4.705 4.340 -0.000 0.000 0.324 296 R C -0.099 175.942 176.300 -0.431 0.000 0.968 296 R CA -0.326 55.606 56.100 -0.281 0.000 0.837 296 R CB 1.411 31.581 30.300 -0.215 0.000 1.133 296 R HN 0.555 nan 8.270 nan 0.000 0.450 297 V N 3.306 123.030 119.914 -0.316 0.000 2.535 297 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 297 V C 0.169 176.489 176.094 0.377 0.000 1.045 297 V CA 0.933 63.158 62.300 -0.125 0.000 1.058 297 V CB 0.462 32.214 31.823 -0.117 0.000 0.689 297 V HN 0.788 nan 8.190 nan 0.000 0.461 298 C N 1.116 120.640 119.300 0.374 0.000 2.248 298 C HA 0.682 5.142 4.460 -0.000 0.000 0.320 298 C C 1.330 176.565 174.990 0.408 0.000 1.065 298 C CA -0.360 58.983 59.018 0.542 0.000 1.558 298 C CB -0.317 27.885 27.740 0.770 0.000 1.787 298 C HN 0.493 nan 8.230 nan 0.000 0.426 299 A N 2.294 125.251 122.820 0.228 0.000 2.390 299 A HA 0.339 4.659 4.320 -0.000 0.000 0.232 299 A C 1.122 178.955 177.584 0.414 0.000 1.233 299 A CA 0.034 52.258 52.037 0.311 0.000 0.907 299 A CB -0.097 19.003 19.000 0.166 0.000 0.967 299 A HN 0.873 nan 8.150 nan 0.000 0.512 300 L N 0.174 121.473 121.223 0.126 0.000 3.795 300 L HA -0.181 4.158 4.340 -0.000 0.000 0.489 300 L C 0.491 177.375 176.870 0.024 0.000 1.259 300 L CA -0.290 54.511 54.840 -0.065 0.000 0.765 300 L CB -0.981 40.916 42.059 -0.271 0.000 1.519 300 L HN 0.301 nan 8.230 nan 0.000 0.842 301 L N 0.054 121.224 121.223 -0.089 0.000 2.265 301 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 301 L C 2.564 179.347 176.870 -0.144 0.000 1.117 301 L CA 2.296 57.075 54.840 -0.102 0.000 0.782 301 L CB -1.053 40.931 42.059 -0.125 0.000 0.914 301 L HN 0.779 nan 8.230 nan 0.000 0.441 302 S N -2.739 112.868 115.700 -0.154 0.000 2.515 302 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 302 S C 1.534 176.063 174.600 -0.117 0.000 0.987 302 S CA 0.436 58.551 58.200 -0.142 0.000 0.936 302 S CB -0.654 62.447 63.200 -0.166 0.000 0.766 302 S HN 0.433 nan 8.310 nan 0.000 0.528 303 C N 1.479 120.718 119.300 -0.101 0.000 2.881 303 C HA 0.412 4.872 4.460 -0.000 0.000 0.290 303 C C 2.311 177.175 174.990 -0.210 0.000 1.362 303 C CA -0.043 58.945 59.018 -0.050 0.000 1.757 303 C CB -1.503 26.274 27.740 0.061 0.000 2.265 303 C HN 0.701 nan 8.230 nan 0.000 0.600 304 T N 1.092 115.370 114.554 -0.460 0.000 2.929 304 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 304 T C 1.816 176.347 174.700 -0.281 0.000 1.085 304 T CA 2.222 63.836 62.100 -0.810 0.000 1.125 304 T CB -0.110 68.447 68.868 -0.517 0.000 0.874 304 T HN 0.678 nan 8.240 nan 0.000 0.494 305 S N -0.420 115.213 115.700 -0.112 0.000 2.540 305 S HA 0.134 4.604 4.470 -0.000 0.000 0.218 305 S C 0.575 175.200 174.600 0.042 0.000 0.977 305 S CA -0.679 57.514 58.200 -0.012 0.000 0.918 305 S CB -0.436 62.738 63.200 -0.043 0.000 0.806 305 S HN 0.619 nan 8.310 nan 0.000 0.496 306 H N 3.293 122.355 119.070 -0.014 0.000 2.848 306 H HA 0.132 4.688 4.556 -0.000 0.000 0.341 306 H C 1.427 176.789 175.328 0.056 0.000 1.060 306 H CA 0.975 57.036 56.048 0.022 0.000 1.444 306 H CB 1.145 30.937 29.762 0.049 0.000 1.446 306 H HN 0.497 nan 8.280 nan 0.000 0.583 307 K N 3.098 123.490 120.400 -0.014 0.000 2.218 307 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 307 K C 0.075 176.784 176.600 0.181 0.000 1.046 307 K CA 1.857 58.181 56.287 0.061 0.000 0.933 307 K CB 0.297 32.766 32.500 -0.052 0.000 0.728 307 K HN 0.439 nan 8.250 nan 0.000 0.454 308 D N -0.058 120.588 120.400 0.410 0.000 2.402 308 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 308 D C -0.619 175.654 176.300 -0.045 0.000 1.128 308 D CA -0.363 53.703 54.000 0.110 0.000 0.833 308 D CB -0.115 40.697 40.800 0.020 0.000 0.971 308 D HN 0.161 nan 8.370 nan 0.000 0.503 309 Y N 3.727 123.979 120.300 -0.080 0.000 2.802 309 Y HA -0.030 4.520 4.550 -0.000 0.000 0.333 309 Y C -1.217 174.457 175.900 -0.375 0.000 1.244 309 Y CA -1.076 56.863 58.100 -0.269 0.000 1.558 309 Y CB 0.920 39.225 38.460 -0.258 0.000 1.233 309 Y HN -0.038 nan 8.280 nan 0.000 0.547 310 P HA -0.078 nan 4.420 nan 0.000 0.231 310 P C 0.196 177.080 177.300 -0.693 0.000 1.168 310 P CA 1.090 63.656 63.100 -0.890 0.000 0.779 310 P CB 0.168 31.252 31.700 -1.026 0.000 0.844 311 F N -1.470 117.990 119.950 -0.816 0.000 2.639 311 F HA 0.257 4.783 4.527 -0.000 0.000 0.300 311 F C 1.871 177.650 175.800 -0.035 0.000 1.109 311 F CA -0.613 57.171 58.000 -0.361 0.000 1.335 311 F CB -1.276 37.543 39.000 -0.301 0.000 1.014 311 F HN 0.045 nan 8.300 nan 0.000 0.537 312 H N -1.260 117.967 119.070 0.262 0.000 2.436 312 H HA 0.041 4.596 4.556 -0.000 0.000 0.294 312 H C 0.918 176.332 175.328 0.142 0.000 1.048 312 H CA 0.360 56.547 56.048 0.232 0.000 1.353 312 H CB 0.317 30.200 29.762 0.201 0.000 1.414 312 H HN -0.016 nan 8.280 nan 0.000 0.536 313 E N 1.164 121.481 120.200 0.196 0.000 2.390 313 E HA -0.074 4.276 4.350 -0.000 0.000 0.261 313 E C 1.015 177.708 176.600 0.156 0.000 1.076 313 E CA 0.098 56.569 56.400 0.118 0.000 0.905 313 E CB 0.972 30.673 29.700 0.001 0.000 0.984 313 E HN 0.459 nan 8.360 nan 0.000 0.427 314 E N 1.410 121.713 120.200 0.171 0.000 2.085 314 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 314 E C 0.271 177.077 176.600 0.343 0.000 0.994 314 E CA 1.256 57.805 56.400 0.248 0.000 0.801 314 E CB 0.163 30.041 29.700 0.296 0.000 0.743 314 E HN 0.414 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.004 119.950 0.090 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.047 58.000 0.078 0.000 1.383 315 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574