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 2gsz_1_D DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVXSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKXGLILV TGPTGSGKST TIASXIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEXRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLXQXX XXXXXXQTXN QTLYKLYKQG LITLEDAXEA SPDPKELER 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.328 176.600 -0.454 0.000 1.382 12 E CA 0.000 56.031 56.400 -0.615 0.000 0.976 12 E CB 0.000 29.296 29.700 -0.674 0.000 0.812 13 L N 1.929 122.988 121.223 -0.274 0.000 2.556 13 L HA 0.470 4.810 4.340 0.000 0.000 0.245 13 L C -0.928 175.888 176.870 -0.089 0.000 1.174 13 L CA -0.025 54.709 54.840 -0.177 0.000 1.117 13 L CB 0.022 41.988 42.059 -0.155 0.000 1.409 13 L HN 0.213 nan 8.230 nan 0.000 0.411 14 K N 1.622 121.987 120.400 -0.058 0.000 2.358 14 K HA 0.247 4.567 4.320 0.000 0.000 0.260 14 K C 1.009 177.609 176.600 -0.001 0.000 0.956 14 K CA -0.448 55.831 56.287 -0.014 0.000 0.834 14 K CB 2.677 35.183 32.500 0.010 0.000 1.102 14 K HN 0.227 nan 8.250 nan 0.000 0.431 15 I N 3.058 123.633 120.570 0.007 0.000 2.113 15 I HA -0.338 3.833 4.170 0.000 0.000 0.242 15 I C 1.665 177.808 176.117 0.043 0.000 1.064 15 I CA 1.558 62.867 61.300 0.016 0.000 1.320 15 I CB -0.009 38.009 38.000 0.029 0.000 1.028 15 I HN 0.586 nan 8.210 nan 0.000 0.406 16 L N 0.754 122.018 121.223 0.068 0.000 2.151 16 L HA -0.299 4.041 4.340 0.000 0.000 0.215 16 L C 2.292 179.201 176.870 0.065 0.000 1.084 16 L CA 2.184 57.074 54.840 0.084 0.000 0.764 16 L CB -0.728 41.379 42.059 0.080 0.000 0.891 16 L HN 0.437 nan 8.230 nan 0.000 0.435 17 E N -1.595 118.634 120.200 0.049 0.000 2.452 17 E HA 0.042 4.392 4.350 0.000 0.000 0.197 17 E C 2.036 178.661 176.600 0.041 0.000 1.022 17 E CA 0.105 56.536 56.400 0.052 0.000 0.890 17 E CB 0.176 29.913 29.700 0.062 0.000 0.918 17 E HN 0.582 nan 8.360 nan 0.000 0.496 18 I N 0.128 120.710 120.570 0.019 0.000 2.852 18 I HA -0.072 4.099 4.170 0.000 0.000 0.264 18 I C 1.980 178.086 176.117 -0.018 0.000 1.179 18 I CA 0.367 61.668 61.300 0.001 0.000 1.480 18 I CB 0.146 38.134 38.000 -0.019 0.000 1.111 18 I HN 0.074 nan 8.210 nan 0.000 0.441 19 I N 0.980 121.539 120.570 -0.018 0.000 2.394 19 I HA -0.236 3.934 4.170 0.000 0.000 0.251 19 I C 2.574 178.709 176.117 0.029 0.000 1.136 19 I CA 1.226 62.505 61.300 -0.036 0.000 1.425 19 I CB -0.148 37.849 38.000 -0.005 0.000 1.079 19 I HN 0.155 nan 8.210 nan 0.000 0.425 20 K N 0.918 121.346 120.400 0.046 0.000 1.978 20 K HA -0.233 4.087 4.320 0.000 0.000 0.214 20 K C 1.887 178.515 176.600 0.047 0.000 1.049 20 K CA 1.704 58.024 56.287 0.054 0.000 0.939 20 K CB -0.086 32.448 32.500 0.056 0.000 0.721 20 K HN 0.255 nan 8.250 nan 0.000 0.441 21 E N -0.599 119.627 120.200 0.043 0.000 2.472 21 E HA -0.132 4.218 4.350 0.000 0.000 0.200 21 E C 1.489 178.107 176.600 0.030 0.000 1.046 21 E CA 0.448 56.873 56.400 0.041 0.000 0.871 21 E CB 0.149 29.880 29.700 0.052 0.000 0.806 21 E HN 0.373 nan 8.360 nan 0.000 0.533 22 A N 0.742 123.573 122.820 0.017 0.000 1.878 22 A HA -0.091 4.229 4.320 0.000 0.000 0.213 22 A C 2.008 179.607 177.584 0.026 0.000 1.192 22 A CA 0.745 52.783 52.037 0.002 0.000 0.619 22 A CB -0.195 18.773 19.000 -0.052 0.000 0.837 22 A HN 0.201 nan 8.150 nan 0.000 0.446 23 I N -0.459 120.141 120.570 0.050 0.000 3.030 23 I HA 0.031 4.201 4.170 0.000 0.000 0.270 23 I C 1.989 178.133 176.117 0.045 0.000 1.211 23 I CA 1.258 62.597 61.300 0.064 0.000 1.479 23 I CB -0.557 37.502 38.000 0.099 0.000 1.105 23 I HN 0.505 nan 8.210 nan 0.000 0.447 24 E N 2.444 122.668 120.200 0.041 0.000 2.038 24 E HA -0.224 4.126 4.350 0.000 0.000 0.195 24 E C 1.974 178.592 176.600 0.030 0.000 1.000 24 E CA 1.703 58.123 56.400 0.034 0.000 0.803 24 E CB -0.318 29.403 29.700 0.035 0.000 0.750 24 E HN 0.580 nan 8.360 nan 0.000 0.448 25 L N 0.415 121.657 121.223 0.031 0.000 2.622 25 L HA 0.106 4.447 4.340 0.000 0.000 0.233 25 L C 0.972 177.859 176.870 0.029 0.000 1.156 25 L CA 0.413 55.270 54.840 0.029 0.000 0.866 25 L CB -0.277 41.800 42.059 0.029 0.000 0.980 25 L HN 0.470 nan 8.230 nan 0.000 0.448 26 G N 0.804 109.622 108.800 0.030 0.000 2.422 26 G HA2 -0.118 3.842 3.960 0.000 0.000 0.290 26 G HA3 -0.118 3.842 3.960 0.000 0.000 0.290 26 G C 0.041 174.959 174.900 0.030 0.000 1.059 26 G CA 0.002 45.120 45.100 0.030 0.000 1.242 26 G HN 0.479 nan 8.290 nan 0.000 0.520 27 A N 0.557 123.397 122.820 0.032 0.000 2.303 27 A HA 0.887 5.208 4.320 0.000 0.000 0.317 27 A C 1.439 179.043 177.584 0.033 0.000 1.149 27 A CA 0.713 52.766 52.037 0.026 0.000 0.822 27 A CB 1.011 20.017 19.000 0.010 0.000 1.131 27 A HN 1.819 nan 8.150 nan 0.000 0.493 28 S N 0.879 116.594 115.700 0.025 0.000 2.421 28 S HA 0.132 4.602 4.470 0.000 0.000 0.224 28 S C 0.108 174.722 174.600 0.022 0.000 1.035 28 S CA 1.057 59.273 58.200 0.027 0.000 0.953 28 S CB -0.199 63.011 63.200 0.016 0.000 0.810 28 S HN 0.702 nan 8.310 nan 0.000 0.497 29 D N -0.035 120.370 120.400 0.010 0.000 2.661 29 D HA 0.611 5.251 4.640 0.000 0.000 0.228 29 D C -1.263 175.017 176.300 -0.033 0.000 1.210 29 D CA -0.594 53.397 54.000 -0.016 0.000 0.826 29 D CB 2.200 43.045 40.800 0.074 0.000 1.542 29 D HN 0.405 nan 8.370 nan 0.000 0.447 30 I N -1.534 118.956 120.570 -0.132 0.000 2.603 30 I HA 0.621 4.791 4.170 0.000 0.000 0.300 30 I C -1.182 174.824 176.117 -0.185 0.000 1.017 30 I CA -0.108 61.126 61.300 -0.110 0.000 1.098 30 I CB 1.808 39.710 38.000 -0.164 0.000 1.279 30 I HN 0.275 nan 8.210 nan 0.000 0.437 31 H N 6.087 125.108 119.070 -0.082 0.000 2.782 31 H HA 0.576 5.132 4.556 0.000 0.000 0.347 31 H C -1.296 173.993 175.328 -0.064 0.000 1.038 31 H CA -0.532 55.479 56.048 -0.063 0.000 1.255 31 H CB 2.072 31.800 29.762 -0.056 0.000 1.623 31 H HN 0.529 nan 8.280 nan 0.000 0.525 32 L N 1.567 122.795 121.223 0.008 0.000 2.322 32 L HA 0.654 4.994 4.340 0.000 0.000 0.269 32 L C 0.483 177.332 176.870 -0.035 0.000 1.012 32 L CA -0.636 54.191 54.840 -0.022 0.000 0.815 32 L CB 2.236 44.249 42.059 -0.077 0.000 1.295 32 L HN 0.479 nan 8.230 nan 0.000 0.438 33 T N -0.993 113.547 114.554 -0.023 0.000 2.769 33 T HA 0.519 4.869 4.350 0.000 0.000 0.306 33 T C 0.371 175.055 174.700 -0.026 0.000 1.400 33 T CA 0.392 62.471 62.100 -0.036 0.000 1.007 33 T CB 1.770 70.653 68.868 0.025 0.000 1.392 33 T HN 0.670 nan 8.240 nan 0.000 0.500 34 A N 0.955 123.756 122.820 -0.032 0.000 1.840 34 A HA 0.273 4.593 4.320 0.000 0.000 0.214 34 A C 2.143 179.723 177.584 -0.006 0.000 1.198 34 A CA 1.984 54.006 52.037 -0.025 0.000 0.608 34 A CB -1.323 17.662 19.000 -0.026 0.000 0.839 34 A HN 1.059 nan 8.150 nan 0.000 0.443 35 G N -1.361 107.444 108.800 0.007 0.000 2.776 35 G HA2 0.409 4.369 3.960 0.000 0.000 0.209 35 G HA3 0.409 4.369 3.960 0.000 0.000 0.209 35 G C 0.417 175.317 174.900 0.001 0.000 1.145 35 G CA 1.061 46.164 45.100 0.005 0.000 0.791 35 G HN 0.926 nan 8.290 nan 0.000 0.530 36 A N -0.373 122.461 122.820 0.024 0.000 2.504 36 A HA 0.914 5.234 4.320 0.000 0.000 0.285 36 A C -2.901 174.714 177.584 0.051 0.000 1.261 36 A CA -1.470 50.581 52.037 0.023 0.000 0.741 36 A CB 1.391 20.459 19.000 0.113 0.000 1.327 36 A HN 0.004 nan 8.150 nan 0.000 0.441 37 P HA 0.462 nan 4.420 nan 0.000 0.282 37 P C -2.784 174.636 177.300 0.199 0.000 1.259 37 P CA -1.773 61.391 63.100 0.106 0.000 0.826 37 P CB -0.366 31.385 31.700 0.085 0.000 1.064 38 P HA 0.025 nan 4.420 nan 0.000 0.263 38 P C -0.529 176.826 177.300 0.092 0.000 1.162 38 P CA 1.095 64.241 63.100 0.077 0.000 0.758 38 P CB -0.051 31.667 31.700 0.030 0.000 0.773 39 A N 2.869 125.704 122.820 0.026 0.000 2.380 39 A HA 0.737 5.057 4.320 0.000 0.000 0.315 39 A C -1.035 176.523 177.584 -0.043 0.000 1.101 39 A CA -0.574 51.406 52.037 -0.095 0.000 0.771 39 A CB 1.455 20.298 19.000 -0.261 0.000 1.287 39 A HN 0.343 nan 8.150 nan 0.000 0.436 40 V N 1.397 121.264 119.914 -0.079 0.000 2.760 40 V HA 0.463 4.583 4.120 0.000 0.000 0.309 40 V C -0.066 176.005 176.094 -0.037 0.000 1.077 40 V CA -0.678 61.607 62.300 -0.025 0.000 0.910 40 V CB 1.933 33.747 31.823 -0.015 0.000 1.008 40 V HN 0.974 nan 8.190 nan 0.000 0.424 41 R N 3.729 124.234 120.500 0.008 0.000 2.308 41 R HA 0.663 5.003 4.340 0.000 0.000 0.305 41 R C -1.383 174.921 176.300 0.007 0.000 1.053 41 R CA -0.348 55.747 56.100 -0.007 0.000 0.957 41 R CB 0.687 30.991 30.300 0.007 0.000 1.022 41 R HN 0.637 nan 8.270 nan 0.000 0.461 42 I N 4.567 125.148 120.570 0.019 0.000 2.439 42 I HA 0.241 4.411 4.170 0.000 0.000 0.283 42 I C -0.067 176.080 176.117 0.050 0.000 1.023 42 I CA -0.328 60.994 61.300 0.036 0.000 1.100 42 I CB 1.952 39.980 38.000 0.047 0.000 1.238 42 I HN 0.719 nan 8.210 nan 0.000 0.445 43 D N 4.382 124.789 120.400 0.012 0.000 2.439 43 D HA -0.175 4.465 4.640 0.000 0.000 0.172 43 D C 1.187 177.400 176.300 -0.145 0.000 1.026 43 D CA 2.133 56.124 54.000 -0.016 0.000 1.043 43 D CB -0.936 39.913 40.800 0.082 0.000 1.098 43 D HN 1.136 nan 8.370 nan 0.000 0.467 44 G N -1.217 107.480 108.800 -0.171 0.000 2.205 44 G HA2 -0.175 3.785 3.960 0.000 0.000 0.180 44 G HA3 -0.175 3.785 3.960 0.000 0.000 0.180 44 G C -0.213 174.436 174.900 -0.419 0.000 1.004 44 G CA 0.037 44.955 45.100 -0.304 0.000 0.670 44 G HN 0.327 nan 8.290 nan 0.000 0.496 45 Y N -0.199 120.080 120.300 -0.036 0.000 2.468 45 Y HA 0.781 5.331 4.550 0.001 0.000 0.342 45 Y C 0.519 176.370 175.900 -0.082 0.000 1.021 45 Y CA -1.345 56.725 58.100 -0.050 0.000 1.079 45 Y CB 1.415 39.857 38.460 -0.031 0.000 1.226 45 Y HN 0.053 nan 8.280 nan 0.000 0.460 46 I N 2.831 123.424 120.570 0.038 0.000 2.377 46 I HA 0.403 4.574 4.170 0.000 0.000 0.293 46 I C -0.758 175.246 176.117 -0.188 0.000 0.987 46 I CA -0.631 60.592 61.300 -0.130 0.000 1.185 46 I CB 1.293 39.138 38.000 -0.257 0.000 1.341 46 I HN 0.415 nan 8.210 nan 0.000 0.455 47 K N 5.570 125.853 120.400 -0.194 0.000 2.378 47 K HA 0.557 4.877 4.320 0.000 0.000 0.252 47 K C -1.292 175.200 176.600 -0.181 0.000 0.931 47 K CA -0.370 55.838 56.287 -0.131 0.000 0.794 47 K CB 1.295 33.805 32.500 0.016 0.000 1.181 47 K HN 0.189 nan 8.250 nan 0.000 0.425 48 F N 3.881 123.844 119.950 0.021 0.000 2.421 48 F HA 0.206 4.733 4.527 0.000 0.000 0.358 48 F C 0.691 176.505 175.800 0.023 0.000 1.115 48 F CA -1.167 56.845 58.000 0.019 0.000 1.160 48 F CB -0.030 38.978 39.000 0.014 0.000 1.123 48 F HN 0.303 nan 8.300 nan 0.000 0.508 49 L N 2.568 123.892 121.223 0.168 0.000 2.533 49 L HA 0.264 4.604 4.340 0.000 0.000 0.239 49 L C 1.458 178.407 176.870 0.131 0.000 1.376 49 L CA -0.339 54.576 54.840 0.125 0.000 1.240 49 L CB -0.603 41.507 42.059 0.085 0.000 1.487 49 L HN 0.629 nan 8.230 nan 0.000 0.419 50 K N -1.112 119.372 120.400 0.141 0.000 2.444 50 K HA -0.267 4.053 4.320 0.000 0.000 0.200 50 K C 0.606 177.277 176.600 0.117 0.000 1.045 50 K CA 1.725 58.075 56.287 0.104 0.000 0.934 50 K CB -0.532 32.006 32.500 0.063 0.000 0.756 50 K HN 0.528 nan 8.250 nan 0.000 0.477 51 D N 0.212 120.685 120.400 0.121 0.000 2.370 51 D HA -0.228 4.413 4.640 0.000 0.000 0.190 51 D C 1.350 177.781 176.300 0.218 0.000 1.019 51 D CA 2.384 56.462 54.000 0.130 0.000 0.869 51 D CB -0.117 40.751 40.800 0.114 0.000 0.944 51 D HN 0.482 nan 8.370 nan 0.000 0.456 52 F N -1.391 118.572 119.950 0.022 0.000 2.212 52 F HA 0.223 4.750 4.527 0.000 0.000 0.262 52 F C -1.904 173.906 175.800 0.016 0.000 0.906 52 F CA -1.039 56.971 58.000 0.016 0.000 1.127 52 F CB 0.301 39.309 39.000 0.015 0.000 1.178 52 F HN -0.247 nan 8.300 nan 0.000 0.779 53 P HA -0.040 nan 4.420 nan 0.000 0.260 53 P C -0.670 176.598 177.300 -0.055 0.000 1.172 53 P CA 0.609 63.626 63.100 -0.139 0.000 0.760 53 P CB 0.377 32.043 31.700 -0.057 0.000 0.773 54 R N 2.387 122.831 120.500 -0.092 0.000 2.580 54 R HA 0.248 4.588 4.340 0.000 0.000 0.267 54 R C 0.046 176.330 176.300 -0.027 0.000 1.125 54 R CA -1.026 55.052 56.100 -0.036 0.000 1.188 54 R CB 0.189 30.465 30.300 -0.040 0.000 1.155 54 R HN 0.307 nan 8.270 nan 0.000 0.586 55 L N 2.488 123.698 121.223 -0.021 0.000 2.894 55 L HA -0.091 4.249 4.340 0.000 0.000 0.286 55 L C 0.174 177.029 176.870 -0.025 0.000 1.077 55 L CA 1.106 55.932 54.840 -0.023 0.000 1.070 55 L CB -0.891 41.147 42.059 -0.035 0.000 1.470 55 L HN 0.563 nan 8.230 nan 0.000 0.452 56 T N 5.158 119.700 114.554 -0.019 0.000 2.934 56 T HA 0.129 4.480 4.350 0.000 0.000 0.306 56 T C -1.689 172.990 174.700 -0.036 0.000 1.042 56 T CA -1.049 61.030 62.100 -0.034 0.000 1.145 56 T CB 0.217 69.065 68.868 -0.033 0.000 0.982 56 T HN 0.375 nan 8.240 nan 0.000 0.544 57 P HA 0.056 nan 4.420 nan 0.000 0.306 57 P C 0.965 178.241 177.300 -0.041 0.000 1.301 57 P CA -0.355 62.722 63.100 -0.039 0.000 0.744 57 P CB 0.531 32.205 31.700 -0.043 0.000 1.400 58 E N -0.279 119.898 120.200 -0.038 0.000 2.409 58 E HA -0.167 4.184 4.350 0.000 0.000 0.198 58 E C -0.306 176.259 176.600 -0.058 0.000 1.024 58 E CA 0.849 57.224 56.400 -0.041 0.000 0.861 58 E CB -0.488 29.194 29.700 -0.030 0.000 0.788 58 E HN 0.262 nan 8.360 nan 0.000 0.521 59 D N 0.231 120.595 120.400 -0.060 0.000 2.889 59 D HA -0.006 4.635 4.640 0.000 0.000 0.243 59 D C 0.967 177.226 176.300 -0.067 0.000 1.270 59 D CA 0.191 54.149 54.000 -0.070 0.000 0.838 59 D CB 0.625 41.384 40.800 -0.068 0.000 1.040 59 D HN 0.158 nan 8.370 nan 0.000 0.480 60 T N -2.946 111.565 114.554 -0.072 0.000 2.962 60 T HA -0.202 4.148 4.350 0.000 0.000 0.270 60 T C 1.835 176.496 174.700 -0.064 0.000 1.088 60 T CA 0.468 62.522 62.100 -0.076 0.000 1.127 60 T CB 0.075 68.884 68.868 -0.099 0.000 0.883 60 T HN 0.068 nan 8.240 nan 0.000 0.493 61 Q N 1.758 121.516 119.800 -0.070 0.000 2.028 61 Q HA -0.241 4.099 4.340 0.000 0.000 0.213 61 Q C 2.317 178.324 176.000 0.011 0.000 1.017 61 Q CA 2.115 57.890 55.803 -0.046 0.000 0.875 61 Q CB -0.280 28.380 28.738 -0.131 0.000 0.962 61 Q HN 0.605 nan 8.270 nan 0.000 0.413 62 K N 0.061 120.427 120.400 -0.056 0.000 2.063 62 K HA -0.143 4.177 4.320 0.000 0.000 0.208 62 K C 2.388 179.006 176.600 0.030 0.000 1.048 62 K CA 1.123 57.394 56.287 -0.027 0.000 0.928 62 K CB -0.258 32.209 32.500 -0.055 0.000 0.713 62 K HN 0.199 nan 8.250 nan 0.000 0.442 63 L N 0.561 121.784 121.223 -0.000 0.000 1.989 63 L HA -0.229 4.111 4.340 0.000 0.000 0.211 63 L C 2.639 179.505 176.870 -0.006 0.000 1.071 63 L CA 1.571 56.405 54.840 -0.010 0.000 0.749 63 L CB -0.566 41.469 42.059 -0.039 0.000 0.890 63 L HN 0.196 nan 8.230 nan 0.000 0.431 64 A N -1.310 121.507 122.820 -0.005 0.000 1.872 64 A HA -0.224 4.097 4.320 0.000 0.000 0.214 64 A C 2.125 179.703 177.584 -0.009 0.000 1.187 64 A CA 1.123 53.139 52.037 -0.036 0.000 0.614 64 A CB -1.040 17.925 19.000 -0.058 0.000 0.826 64 A HN 0.374 nan 8.150 nan 0.000 0.442 65 Y N 1.703 121.957 120.300 -0.077 0.000 2.219 65 Y HA -0.317 4.233 4.550 0.001 0.000 0.283 65 Y C 2.988 178.864 175.900 -0.041 0.000 1.191 65 Y CA 1.986 60.051 58.100 -0.058 0.000 1.199 65 Y CB -0.112 38.318 38.460 -0.050 0.000 0.972 65 Y HN 0.512 nan 8.280 nan 0.000 0.527 66 S N -1.737 114.018 115.700 0.091 0.000 2.522 66 S HA 0.030 4.501 4.470 0.000 0.000 0.227 66 S C 0.753 175.368 174.600 0.026 0.000 0.986 66 S CA 0.229 58.464 58.200 0.058 0.000 0.929 66 S CB -0.659 62.571 63.200 0.051 0.000 0.769 66 S HN 0.016 nan 8.310 nan 0.000 0.529 70 E N 1.483 121.598 120.200 -0.142 0.000 2.130 70 E HA -0.096 4.255 4.350 0.000 0.000 0.196 70 E C 1.408 177.890 176.600 -0.197 0.000 0.998 70 E CA 1.185 57.503 56.400 -0.137 0.000 0.806 70 E CB -0.080 29.567 29.700 -0.088 0.000 0.738 70 E HN 0.468 nan 8.360 nan 0.000 0.459 71 K N -0.391 119.830 120.400 -0.298 0.000 2.280 71 K HA -0.139 4.182 4.320 0.000 0.000 0.202 71 K C 1.763 178.109 176.600 -0.423 0.000 1.047 71 K CA 0.991 57.052 56.287 -0.376 0.000 0.942 71 K CB -0.152 32.056 32.500 -0.486 0.000 0.739 71 K HN 0.424 nan 8.250 nan 0.000 0.457 72 H N -0.763 118.152 119.070 -0.258 0.000 2.476 72 H HA 0.149 4.706 4.556 0.000 0.000 0.292 72 H C 1.682 176.822 175.328 -0.313 0.000 1.019 72 H CA 0.183 56.019 56.048 -0.354 0.000 1.330 72 H CB 0.381 29.737 29.762 -0.677 0.000 1.451 72 H HN 0.024 nan 8.280 nan 0.000 0.535 73 R N 0.923 121.280 120.500 -0.238 0.000 2.276 73 R HA -0.043 4.298 4.340 0.000 0.000 0.203 73 R C 1.874 178.104 176.300 -0.118 0.000 1.017 73 R CA 0.421 56.342 56.100 -0.299 0.000 1.010 73 R CB 0.175 30.160 30.300 -0.526 0.000 0.900 73 R HN 0.394 nan 8.270 nan 0.000 0.469 74 Q N 1.624 121.369 119.800 -0.092 0.000 2.008 74 Q HA -0.073 4.267 4.340 0.000 0.000 0.196 74 Q C 1.658 177.645 176.000 -0.022 0.000 0.973 74 Q CA 1.144 56.923 55.803 -0.041 0.000 0.826 74 Q CB 0.177 28.883 28.738 -0.054 0.000 0.894 74 Q HN 0.069 nan 8.270 nan 0.000 0.439 75 K N 0.804 121.184 120.400 -0.034 0.000 2.360 75 K HA -0.126 4.195 4.320 0.000 0.000 0.201 75 K C 1.975 178.593 176.600 0.029 0.000 1.046 75 K CA 0.408 56.694 56.287 -0.001 0.000 0.945 75 K CB -0.093 32.413 32.500 0.010 0.000 0.750 75 K HN 0.186 nan 8.250 nan 0.000 0.464 76 L N 0.995 122.236 121.223 0.030 0.000 2.554 76 L HA -0.042 4.298 4.340 0.000 0.000 0.226 76 L C 1.668 178.643 176.870 0.175 0.000 1.137 76 L CA 1.123 56.028 54.840 0.107 0.000 0.863 76 L CB 0.117 42.219 42.059 0.072 0.000 0.985 76 L HN -0.008 nan 8.230 nan 0.000 0.451 77 E N -0.516 119.743 120.200 0.097 0.000 2.127 77 E HA -0.095 4.256 4.350 0.000 0.000 0.191 77 E C 1.801 178.405 176.600 0.006 0.000 0.964 77 E CA 0.583 57.014 56.400 0.052 0.000 0.832 77 E CB -0.009 29.719 29.700 0.047 0.000 0.790 77 E HN 0.567 nan 8.360 nan 0.000 0.465 78 E N 0.875 121.085 120.200 0.015 0.000 2.017 78 E HA -0.114 4.236 4.350 0.000 0.000 0.193 78 E C 0.432 177.038 176.600 0.009 0.000 0.997 78 E CA 0.979 57.383 56.400 0.006 0.000 0.804 78 E CB 0.153 29.858 29.700 0.008 0.000 0.757 78 E HN 0.104 nan 8.360 nan 0.000 0.448 79 N N -1.824 116.894 118.700 0.030 0.000 2.681 79 N HA 0.203 4.943 4.740 0.000 0.000 0.311 79 N C 0.512 176.062 175.510 0.067 0.000 1.303 79 N CA 0.107 53.181 53.050 0.039 0.000 0.926 79 N CB 0.365 38.881 38.487 0.047 0.000 1.136 79 N HN 0.073 nan 8.380 nan 0.000 0.592 80 G N -1.515 107.343 108.800 0.096 0.000 3.233 80 G HA2 0.109 4.070 3.960 0.000 0.000 0.234 80 G HA3 0.109 4.070 3.960 0.000 0.000 0.234 80 G C -0.269 174.794 174.900 0.271 0.000 1.137 80 G CA 0.079 45.291 45.100 0.186 0.000 0.763 80 G HN 0.457 nan 8.290 nan 0.000 0.549 81 Q N -0.309 119.604 119.800 0.189 0.000 2.633 81 Q HA 0.520 4.860 4.340 0.000 0.000 0.289 81 Q C -1.725 174.350 176.000 0.124 0.000 0.940 81 Q CA -0.822 55.095 55.803 0.190 0.000 0.785 81 Q CB 1.490 30.322 28.738 0.157 0.000 1.467 81 Q HN 0.378 nan 8.270 nan 0.000 0.401 82 V N -1.695 118.295 119.914 0.127 0.000 2.971 82 V HA 0.698 4.818 4.120 0.000 0.000 0.309 82 V C -1.259 174.935 176.094 0.166 0.000 1.130 82 V CA -0.757 61.598 62.300 0.092 0.000 0.964 82 V CB 2.290 34.098 31.823 -0.024 0.000 1.029 82 V HN 0.801 nan 8.190 nan 0.000 0.427 83 D N 2.965 123.462 120.400 0.162 0.000 2.469 83 D HA 0.704 5.344 4.640 0.000 0.000 0.251 83 D C -0.881 175.554 176.300 0.225 0.000 1.173 83 D CA 0.162 54.272 54.000 0.184 0.000 0.882 83 D CB 1.925 42.790 40.800 0.109 0.000 1.129 83 D HN 0.687 nan 8.370 nan 0.000 0.549 84 F N -0.768 119.103 119.950 -0.131 0.000 2.869 84 F HA 0.725 5.253 4.527 0.000 0.000 0.325 84 F C -1.199 174.591 175.800 -0.017 0.000 1.184 84 F CA -1.042 56.865 58.000 -0.155 0.000 0.951 84 F CB 1.344 40.025 39.000 -0.532 0.000 1.421 84 F HN 0.052 nan 8.300 nan 0.000 0.501 85 S N 0.987 116.661 115.700 -0.043 0.000 2.614 85 S HA 0.718 5.188 4.470 0.000 0.000 0.275 85 S C -1.261 173.456 174.600 0.194 0.000 1.161 85 S CA -0.696 57.491 58.200 -0.022 0.000 0.969 85 S CB 1.090 64.282 63.200 -0.014 0.000 1.059 85 S HN 1.074 nan 8.310 nan 0.000 0.482 86 F N -0.258 119.625 119.950 -0.111 0.000 2.593 86 F HA 1.004 5.531 4.527 0.000 0.000 0.320 86 F C 0.032 175.828 175.800 -0.006 0.000 1.060 86 F CA -1.122 56.887 58.000 0.015 0.000 0.940 86 F CB 1.339 40.384 39.000 0.074 0.000 1.268 86 F HN 0.793 nan 8.300 nan 0.000 0.475 87 G N 1.127 109.801 108.800 -0.209 0.000 2.470 87 G HA2 0.543 4.503 3.960 0.000 0.000 0.320 87 G HA3 0.543 4.503 3.960 0.000 0.000 0.320 87 G C -1.736 173.033 174.900 -0.218 0.000 1.245 87 G CA -0.905 43.999 45.100 -0.326 0.000 0.935 87 G HN 0.655 nan 8.290 nan 0.000 0.476 88 V N 4.041 123.792 119.914 -0.272 0.000 2.368 88 V HA 0.217 4.337 4.120 0.000 0.000 0.266 88 V C 1.633 177.666 176.094 -0.101 0.000 1.045 88 V CA -0.544 61.701 62.300 -0.092 0.000 0.899 88 V CB 1.032 32.860 31.823 0.008 0.000 1.006 88 V HN 0.881 nan 8.190 nan 0.000 0.470 89 R N 3.531 124.001 120.500 -0.049 0.000 2.120 89 R HA -0.120 4.220 4.340 0.000 0.000 0.234 89 R C 2.272 178.550 176.300 -0.035 0.000 1.123 89 R CA 1.514 57.587 56.100 -0.043 0.000 0.975 89 R CB -0.387 29.904 30.300 -0.015 0.000 0.866 89 R HN 0.921 nan 8.270 nan 0.000 0.446 90 G N 0.086 108.877 108.800 -0.015 0.000 2.505 90 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 90 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 90 G C 1.197 176.086 174.900 -0.018 0.000 1.145 90 G CA 1.332 46.430 45.100 -0.004 0.000 0.761 90 G HN 0.338 nan 8.290 nan 0.000 0.571 91 V N -1.401 118.486 119.914 -0.044 0.000 4.233 91 V HA 0.747 4.868 4.120 0.000 0.000 0.183 91 V C 1.245 177.241 176.094 -0.164 0.000 1.097 91 V CA 1.379 63.636 62.300 -0.071 0.000 1.385 91 V CB 0.739 32.556 31.823 -0.011 0.000 1.805 91 V HN 0.553 nan 8.190 nan 0.000 0.496 92 G N 0.005 108.614 108.800 -0.320 0.000 3.166 92 G HA2 0.631 4.591 3.960 0.000 0.000 0.267 92 G HA3 0.631 4.591 3.960 0.000 0.000 0.267 92 G C -1.356 173.150 174.900 -0.656 0.000 1.256 92 G CA -0.995 43.833 45.100 -0.453 0.000 0.859 92 G HN 0.496 nan 8.290 nan 0.000 0.590 93 R N -1.053 119.004 120.500 -0.738 0.000 2.778 93 R HA 0.674 5.015 4.340 0.000 0.000 0.277 93 R C -1.411 174.321 176.300 -0.947 0.000 0.977 93 R CA -0.477 55.181 56.100 -0.738 0.000 0.950 93 R CB 2.031 32.086 30.300 -0.408 0.000 1.165 93 R HN 0.360 nan 8.270 nan 0.000 0.474 94 F N -0.135 119.513 119.950 -0.503 0.000 2.618 94 F HA 0.544 5.071 4.527 0.000 0.000 0.332 94 F C 0.431 176.122 175.800 -0.181 0.000 1.061 94 F CA -1.132 56.662 58.000 -0.342 0.000 0.974 94 F CB 1.694 40.489 39.000 -0.343 0.000 1.310 94 F HN -0.007 nan 8.300 nan 0.000 0.491 95 R N 1.506 122.097 120.500 0.151 0.000 2.409 95 R HA 0.721 5.061 4.340 0.000 0.000 0.313 95 R C -1.028 175.241 176.300 -0.051 0.000 0.953 95 R CA -0.384 55.713 56.100 -0.004 0.000 0.849 95 R CB 1.355 31.637 30.300 -0.031 0.000 1.171 95 R HN 0.820 nan 8.270 nan 0.000 0.458 96 A N 2.984 125.647 122.820 -0.262 0.000 2.261 96 A HA 0.570 4.890 4.320 0.000 0.000 0.323 96 A C -0.161 177.329 177.584 -0.157 0.000 1.107 96 A CA -0.494 51.329 52.037 -0.356 0.000 0.883 96 A CB 0.918 19.356 19.000 -0.936 0.000 1.251 96 A HN 0.678 nan 8.150 nan 0.000 0.502 97 N N 0.187 118.886 118.700 -0.002 0.000 3.304 97 N HA 0.106 4.846 4.740 0.000 0.000 0.187 97 N C -1.669 174.002 175.510 0.268 0.000 1.482 97 N CA -0.132 53.012 53.050 0.157 0.000 0.785 97 N CB 0.476 39.036 38.487 0.120 0.000 1.619 97 N HN 0.302 nan 8.380 nan 0.000 0.624 98 V N 3.073 123.120 119.914 0.222 0.000 2.686 98 V HA 0.566 4.687 4.120 0.000 0.000 0.295 98 V C 0.100 176.329 176.094 0.225 0.000 1.055 98 V CA 0.102 62.459 62.300 0.095 0.000 1.050 98 V CB -0.008 31.827 31.823 0.020 0.000 0.984 98 V HN 0.384 nan 8.190 nan 0.000 0.482 99 F N 2.398 122.330 119.950 -0.030 0.000 2.650 99 F HA 0.632 5.159 4.527 0.001 0.000 0.310 99 F C -1.119 174.665 175.800 -0.026 0.000 1.112 99 F CA -1.765 56.241 58.000 0.009 0.000 0.986 99 F CB 0.695 39.724 39.000 0.049 0.000 1.285 99 F HN 0.328 nan 8.300 nan 0.000 0.440 100 Y N 2.620 123.036 120.300 0.193 0.000 2.597 100 Y HA 0.205 4.755 4.550 0.000 0.000 0.336 100 Y C 1.160 177.184 175.900 0.207 0.000 1.216 100 Y CA 0.778 58.950 58.100 0.119 0.000 1.463 100 Y CB 0.642 39.164 38.460 0.104 0.000 1.303 100 Y HN 0.789 nan 8.280 nan 0.000 0.576 101 Q N 1.963 121.911 119.800 0.247 0.000 2.078 101 Q HA 0.308 4.648 4.340 0.000 0.000 0.183 101 Q C -0.351 175.752 176.000 0.171 0.000 0.636 101 Q CA -0.234 55.693 55.803 0.207 0.000 0.587 101 Q CB 0.704 29.477 28.738 0.059 0.000 2.225 101 Q HN 0.679 nan 8.270 nan 0.000 0.274 102 R N 0.267 120.836 120.500 0.114 0.000 3.070 102 R HA 0.313 4.653 4.340 0.000 0.000 0.252 102 R C 0.288 176.647 176.300 0.099 0.000 1.370 102 R CA 0.630 56.788 56.100 0.097 0.000 1.482 102 R CB 0.071 30.412 30.300 0.069 0.000 1.220 102 R HN 0.847 nan 8.270 nan 0.000 0.622 103 G N 0.719 109.604 108.800 0.142 0.000 2.205 103 G HA2 -0.372 3.588 3.960 0.000 0.000 0.269 103 G HA3 -0.372 3.588 3.960 0.000 0.000 0.269 103 G C 0.200 175.222 174.900 0.203 0.000 0.977 103 G CA 1.055 46.254 45.100 0.166 0.000 0.652 103 G HN 0.578 nan 8.290 nan 0.000 0.539 104 S N -1.265 114.513 115.700 0.130 0.000 2.664 104 S HA 0.784 5.254 4.470 0.000 0.000 0.304 104 S C 0.188 174.704 174.600 -0.139 0.000 1.099 104 S CA -0.065 58.141 58.200 0.011 0.000 1.003 104 S CB 2.461 65.653 63.200 -0.013 0.000 1.092 104 S HN 0.877 nan 8.310 nan 0.000 0.525 105 V N 1.549 121.316 119.914 -0.245 0.000 2.904 105 V HA 0.828 4.948 4.120 0.000 0.000 0.305 105 V C 0.602 176.491 176.094 -0.343 0.000 1.067 105 V CA 0.121 62.191 62.300 -0.384 0.000 1.044 105 V CB 0.836 32.463 31.823 -0.326 0.000 1.050 105 V HN 1.266 nan 8.190 nan 0.000 0.475 106 A N 2.214 124.734 122.820 -0.499 0.000 2.605 106 A HA 0.947 5.268 4.320 0.000 0.000 0.294 106 A C -0.725 176.475 177.584 -0.639 0.000 1.062 106 A CA 0.017 51.720 52.037 -0.556 0.000 0.682 106 A CB 1.686 20.278 19.000 -0.680 0.000 1.278 106 A HN 1.595 nan 8.150 nan 0.000 0.410 107 A N -0.131 122.459 122.820 -0.384 0.000 2.530 107 A HA 1.058 5.378 4.320 0.000 0.000 0.288 107 A C -0.436 177.056 177.584 -0.155 0.000 1.172 107 A CA -0.234 51.663 52.037 -0.234 0.000 0.733 107 A CB 1.465 20.365 19.000 -0.166 0.000 1.320 107 A HN 2.631 nan 8.150 nan 0.000 0.419 108 A N 0.680 123.423 122.820 -0.128 0.000 2.611 108 A HA 0.594 4.914 4.320 0.000 0.000 0.282 108 A C -1.254 176.182 177.584 -0.246 0.000 1.114 108 A CA -0.221 51.630 52.037 -0.310 0.000 0.800 108 A CB 0.050 18.921 19.000 -0.214 0.000 1.325 108 A HN 0.748 nan 8.150 nan 0.000 0.411 109 L N 2.253 123.308 121.223 -0.280 0.000 2.309 109 L HA 0.650 4.990 4.340 0.000 0.000 0.282 109 L C 0.686 177.440 176.870 -0.193 0.000 1.036 109 L CA -0.541 54.176 54.840 -0.204 0.000 0.806 109 L CB 1.611 43.524 42.059 -0.244 0.000 1.220 109 L HN 0.735 nan 8.230 nan 0.000 0.429 110 R N 0.571 121.033 120.500 -0.063 0.000 2.893 110 R HA 0.515 4.855 4.340 0.000 0.000 0.245 110 R C -0.483 175.962 176.300 0.241 0.000 1.192 110 R CA -0.719 55.394 56.100 0.022 0.000 1.077 110 R CB 2.021 32.327 30.300 0.010 0.000 1.253 110 R HN 0.605 nan 8.270 nan 0.000 0.505 111 S N 0.456 116.268 115.700 0.188 0.000 2.525 111 S HA 0.362 4.832 4.470 0.000 0.000 0.278 111 S C -0.302 174.299 174.600 0.002 0.000 1.234 111 S CA -0.631 57.670 58.200 0.169 0.000 1.058 111 S CB 0.412 63.668 63.200 0.094 0.000 0.983 111 S HN 0.306 nan 8.310 nan 0.000 0.495 112 L N 4.870 126.024 121.223 -0.115 0.000 2.399 112 L HA 0.448 4.788 4.340 0.000 0.000 0.266 112 L C -2.018 174.742 176.870 -0.183 0.000 1.114 112 L CA -2.275 52.449 54.840 -0.193 0.000 0.804 112 L CB 0.721 42.628 42.059 -0.253 0.000 1.146 112 L HN 0.511 nan 8.230 nan 0.000 0.451 113 P HA 0.026 nan 4.420 nan 0.000 0.265 113 P C -0.324 176.923 177.300 -0.089 0.000 1.222 113 P CA 0.026 63.072 63.100 -0.090 0.000 0.767 113 P CB 0.898 32.633 31.700 0.058 0.000 0.801 114 A N 3.312 126.083 122.820 -0.083 0.000 2.238 114 A HA 0.022 4.342 4.320 0.000 0.000 0.208 114 A C 0.692 178.250 177.584 -0.044 0.000 1.177 114 A CA 0.584 52.566 52.037 -0.092 0.000 0.804 114 A CB -0.358 18.570 19.000 -0.119 0.000 0.823 114 A HN 0.586 nan 8.150 nan 0.000 0.482 115 E N 0.237 120.438 120.200 0.001 0.000 2.499 115 E HA 0.328 4.679 4.350 0.000 0.000 0.327 115 E C -1.210 175.389 176.600 -0.000 0.000 0.929 115 E CA -0.627 55.767 56.400 -0.011 0.000 0.788 115 E CB 0.686 30.373 29.700 -0.023 0.000 1.452 115 E HN 0.301 nan 8.360 nan 0.000 0.387 116 I N 5.032 125.558 120.570 -0.073 0.000 3.153 116 I HA -0.132 4.038 4.170 0.000 0.000 0.330 116 I C -1.740 174.284 176.117 -0.155 0.000 1.198 116 I CA -0.066 61.078 61.300 -0.261 0.000 1.475 116 I CB -0.204 37.601 38.000 -0.326 0.000 1.295 116 I HN 0.374 nan 8.210 nan 0.000 0.540 117 P HA 0.206 nan 4.420 nan 0.000 0.288 117 P C -0.569 176.686 177.300 -0.075 0.000 1.267 117 P CA -0.627 62.414 63.100 -0.098 0.000 0.815 117 P CB 0.807 32.451 31.700 -0.092 0.000 0.989 118 E N 1.175 121.355 120.200 -0.035 0.000 2.442 118 E HA -0.071 4.279 4.350 0.000 0.000 0.262 118 E C 0.487 177.099 176.600 0.020 0.000 1.004 118 E CA -0.069 56.340 56.400 0.016 0.000 0.928 118 E CB 0.158 29.868 29.700 0.016 0.000 0.937 118 E HN 0.429 nan 8.360 nan 0.000 0.446 119 F N 4.960 124.868 119.950 -0.070 0.000 2.202 119 F HA -0.236 4.291 4.527 0.000 0.000 0.301 119 F C 2.061 177.799 175.800 -0.103 0.000 1.082 119 F CA 1.889 59.824 58.000 -0.109 0.000 1.313 119 F CB 0.103 39.006 39.000 -0.162 0.000 1.024 119 F HN 0.486 nan 8.300 nan 0.000 0.495 120 K N 0.421 120.724 120.400 -0.162 0.000 2.026 120 K HA -0.207 4.113 4.320 0.000 0.000 0.208 120 K C 1.901 178.343 176.600 -0.263 0.000 1.048 120 K CA 1.746 57.900 56.287 -0.222 0.000 0.929 120 K CB -0.697 31.769 32.500 -0.057 0.000 0.713 120 K HN 0.174 nan 8.250 nan 0.000 0.439 121 K N 0.312 120.600 120.400 -0.185 0.000 2.520 121 K HA -0.100 4.220 4.320 0.000 0.000 0.197 121 K C 1.727 178.211 176.600 -0.193 0.000 1.044 121 K CA 0.573 56.769 56.287 -0.152 0.000 0.938 121 K CB -0.107 32.333 32.500 -0.100 0.000 0.767 121 K HN 0.081 nan 8.250 nan 0.000 0.481 122 L N -0.596 120.433 121.223 -0.324 0.000 2.023 122 L HA -0.020 4.320 4.340 0.000 0.000 0.205 122 L C 1.346 178.055 176.870 -0.268 0.000 1.073 122 L CA 1.994 56.636 54.840 -0.330 0.000 0.745 122 L CB -0.288 41.464 42.059 -0.512 0.000 0.900 122 L HN 0.405 nan 8.230 nan 0.000 0.435 123 G N -1.308 107.295 108.800 -0.329 0.000 2.181 123 G HA2 -0.124 3.836 3.960 0.000 0.000 0.152 123 G HA3 -0.124 3.836 3.960 0.000 0.000 0.152 123 G C -0.309 174.475 174.900 -0.193 0.000 1.026 123 G CA -0.448 44.547 45.100 -0.176 0.000 0.699 123 G HN 0.036 nan 8.290 nan 0.000 0.497 124 L N 0.437 121.422 121.223 -0.396 0.000 2.334 124 L HA 0.679 5.019 4.340 0.000 0.000 0.272 124 L C -1.276 175.490 176.870 -0.173 0.000 1.020 124 L CA -2.151 52.444 54.840 -0.408 0.000 0.812 124 L CB 0.680 42.513 42.059 -0.377 0.000 1.264 124 L HN -0.017 nan 8.230 nan 0.000 0.439 125 P HA 0.161 nan 4.420 nan 0.000 0.274 125 P C -0.344 177.019 177.300 0.105 0.000 1.264 125 P CA -0.180 62.940 63.100 0.032 0.000 0.795 125 P CB 0.842 32.569 31.700 0.045 0.000 1.064 126 D N -1.178 119.259 120.400 0.062 0.000 2.367 126 D HA 0.000 4.640 4.640 0.000 0.000 0.207 126 D C 1.246 177.511 176.300 -0.058 0.000 1.034 126 D CA 0.601 54.609 54.000 0.013 0.000 0.861 126 D CB -0.216 40.588 40.800 0.007 0.000 0.943 126 D HN 0.397 nan 8.370 nan 0.000 0.515 127 K N 0.485 120.869 120.400 -0.027 0.000 2.362 127 K HA -0.019 4.301 4.320 0.000 0.000 0.200 127 K C 1.806 178.363 176.600 -0.072 0.000 1.046 127 K CA 0.411 56.676 56.287 -0.037 0.000 0.952 127 K CB 0.219 32.713 32.500 -0.011 0.000 0.753 127 K HN 0.005 nan 8.250 nan 0.000 0.466 128 V N 1.448 121.310 119.914 -0.086 0.000 2.256 128 V HA -0.188 3.932 4.120 0.000 0.000 0.240 128 V C 2.113 178.028 176.094 -0.297 0.000 1.036 128 V CA 1.289 63.510 62.300 -0.132 0.000 1.008 128 V CB -0.472 31.324 31.823 -0.045 0.000 0.648 128 V HN 0.290 nan 8.190 nan 0.000 0.453 129 L N 0.145 121.050 121.223 -0.529 0.000 2.197 129 L HA -0.285 4.055 4.340 0.000 0.000 0.215 129 L C 2.621 179.150 176.870 -0.569 0.000 1.095 129 L CA 1.987 56.300 54.840 -0.878 0.000 0.764 129 L CB -0.389 41.018 42.059 -1.087 0.000 0.897 129 L HN 0.558 nan 8.230 nan 0.000 0.436 130 E N 0.037 120.055 120.200 -0.304 0.000 2.150 130 E HA -0.227 4.123 4.350 0.000 0.000 0.193 130 E C 2.339 178.879 176.600 -0.100 0.000 0.985 130 E CA 0.632 56.949 56.400 -0.139 0.000 0.814 130 E CB 0.013 29.694 29.700 -0.031 0.000 0.752 130 E HN 0.506 nan 8.360 nan 0.000 0.466 131 L N 0.212 121.358 121.223 -0.129 0.000 2.129 131 L HA -0.271 4.069 4.340 0.000 0.000 0.212 131 L C 2.452 179.292 176.870 -0.049 0.000 1.087 131 L CA 0.841 55.624 54.840 -0.095 0.000 0.757 131 L CB -0.354 41.623 42.059 -0.136 0.000 0.896 131 L HN 0.356 nan 8.230 nan 0.000 0.434 132 C N -1.233 118.024 119.300 -0.072 0.000 2.421 132 C HA -0.167 4.293 4.460 0.000 0.000 0.296 132 C C 2.008 177.046 174.990 0.080 0.000 1.470 132 C CA 0.627 59.675 59.018 0.050 0.000 1.779 132 C CB -1.869 25.917 27.740 0.076 0.000 1.715 132 C HN 0.497 nan 8.230 nan 0.000 0.564 133 H N -1.074 118.060 119.070 0.106 0.000 2.594 133 H HA 0.148 4.704 4.556 0.000 0.000 0.279 133 H C 0.757 176.123 175.328 0.064 0.000 1.042 133 H CA -0.574 55.526 56.048 0.087 0.000 1.177 133 H CB 0.288 30.084 29.762 0.057 0.000 1.524 133 H HN 0.211 nan 8.280 nan 0.000 0.537 134 R N 2.130 122.723 120.500 0.155 0.000 2.615 134 R HA 0.109 4.450 4.340 0.000 0.000 0.270 134 R C 0.606 176.968 176.300 0.103 0.000 1.081 134 R CA -0.287 55.863 56.100 0.085 0.000 1.154 134 R CB 0.610 30.916 30.300 0.010 0.000 1.063 134 R HN 0.301 nan 8.270 nan 0.000 0.519 138 L N 0.459 121.654 121.223 -0.047 0.000 2.305 138 L HA 0.600 4.940 4.340 0.000 0.000 0.281 138 L C -0.346 176.438 176.870 -0.143 0.000 1.085 138 L CA -0.554 54.249 54.840 -0.062 0.000 0.813 138 L CB 1.085 43.137 42.059 -0.012 0.000 1.157 138 L HN 0.329 nan 8.230 nan 0.000 0.436 139 I N 5.489 125.918 120.570 -0.235 0.000 2.466 139 I HA 0.295 4.465 4.170 0.000 0.000 0.279 139 I C -0.583 175.441 176.117 -0.154 0.000 1.033 139 I CA -0.333 60.786 61.300 -0.301 0.000 1.123 139 I CB 1.173 38.767 38.000 -0.678 0.000 1.237 139 I HN 0.366 nan 8.210 nan 0.000 0.460 140 L N 6.243 127.433 121.223 -0.055 0.000 2.312 140 L HA 0.511 4.852 4.340 0.000 0.000 0.281 140 L C -0.183 176.709 176.870 0.037 0.000 1.070 140 L CA -0.819 54.033 54.840 0.020 0.000 0.805 140 L CB 1.800 43.874 42.059 0.024 0.000 1.174 140 L HN 0.282 nan 8.230 nan 0.000 0.434 141 V N 1.976 121.938 119.914 0.080 0.000 2.320 141 V HA 0.144 4.264 4.120 0.000 0.000 0.268 141 V C 0.544 176.672 176.094 0.058 0.000 1.021 141 V CA -0.477 61.869 62.300 0.077 0.000 0.813 141 V CB 1.335 33.226 31.823 0.112 0.000 1.054 141 V HN 0.957 nan 8.190 nan 0.000 0.444 142 T N 0.874 115.453 114.554 0.042 0.000 2.732 142 T HA 0.777 5.127 4.350 0.000 0.000 0.287 142 T C 0.333 175.041 174.700 0.013 0.000 0.993 142 T CA 0.297 62.408 62.100 0.018 0.000 0.966 142 T CB 1.684 70.575 68.868 0.038 0.000 1.047 142 T HN 1.652 nan 8.240 nan 0.000 0.527 143 G N 0.768 109.566 108.800 -0.003 0.000 2.435 143 G HA2 0.323 4.284 3.960 0.000 0.000 0.603 143 G HA3 0.323 4.284 3.960 0.000 0.000 0.603 143 G C -3.489 171.428 174.900 0.027 0.000 1.496 143 G CA -0.777 44.340 45.100 0.027 0.000 0.896 143 G HN 0.740 nan 8.290 nan 0.000 0.657 144 P HA 0.327 nan 4.420 nan 0.000 0.275 144 P C 0.499 177.889 177.300 0.151 0.000 1.228 144 P CA 0.134 63.342 63.100 0.179 0.000 0.786 144 P CB 0.630 32.404 31.700 0.124 0.000 0.927 145 T N 1.715 116.395 114.554 0.210 0.000 2.800 145 T HA 0.242 4.592 4.350 0.000 0.000 0.283 145 T C 1.264 176.020 174.700 0.093 0.000 0.999 145 T CA 1.707 63.904 62.100 0.161 0.000 1.176 145 T CB -0.954 68.006 68.868 0.154 0.000 0.973 145 T HN 0.861 nan 8.240 nan 0.000 0.519 146 G N 2.615 111.462 108.800 0.077 0.000 2.248 146 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 146 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 146 G C 0.504 175.435 174.900 0.053 0.000 1.085 146 G CA 0.067 45.200 45.100 0.055 0.000 0.845 146 G HN 1.073 nan 8.290 nan 0.000 0.494 147 S N -0.920 114.814 115.700 0.058 0.000 2.650 147 S HA 0.504 4.974 4.470 0.000 0.000 0.240 147 S C 1.567 176.199 174.600 0.054 0.000 1.007 147 S CA 0.660 58.892 58.200 0.054 0.000 0.984 147 S CB 0.894 64.128 63.200 0.058 0.000 0.910 147 S HN 2.238 nan 8.310 nan 0.000 0.509 148 G N 2.708 111.544 108.800 0.059 0.000 2.367 148 G HA2 -0.268 3.692 3.960 0.000 0.000 0.295 148 G HA3 -0.268 3.692 3.960 0.000 0.000 0.295 148 G C 0.422 175.364 174.900 0.071 0.000 1.019 148 G CA 0.350 45.492 45.100 0.071 0.000 1.224 148 G HN 0.496 nan 8.290 nan 0.000 0.510 149 K N 0.284 120.730 120.400 0.076 0.000 2.314 149 K HA 0.109 4.429 4.320 0.000 0.000 0.198 149 K C 2.413 179.065 176.600 0.086 0.000 1.045 149 K CA 1.472 57.802 56.287 0.072 0.000 0.988 149 K CB -0.696 31.840 32.500 0.061 0.000 0.783 149 K HN 0.601 nan 8.250 nan 0.000 0.484 150 S N 0.501 116.279 115.700 0.130 0.000 2.377 150 S HA -0.069 4.401 4.470 0.000 0.000 0.223 150 S C 1.927 176.644 174.600 0.195 0.000 1.030 150 S CA 1.137 59.445 58.200 0.180 0.000 0.970 150 S CB -0.978 62.367 63.200 0.242 0.000 0.830 150 S HN 0.242 nan 8.310 nan 0.000 0.473 151 T N 2.916 117.613 114.554 0.238 0.000 2.635 151 T HA -0.156 4.195 4.350 0.000 0.000 0.267 151 T C 2.010 176.651 174.700 -0.097 0.000 1.040 151 T CA 2.183 64.311 62.100 0.048 0.000 1.156 151 T CB -1.170 67.763 68.868 0.107 0.000 0.863 151 T HN 0.540 nan 8.240 nan 0.000 0.430 152 T N 2.813 117.358 114.554 -0.016 0.000 2.643 152 T HA -0.051 4.299 4.350 0.000 0.000 0.264 152 T C 1.990 176.691 174.700 0.001 0.000 1.045 152 T CA 0.998 63.104 62.100 0.011 0.000 1.155 152 T CB -0.418 68.473 68.868 0.040 0.000 0.863 152 T HN 0.164 nan 8.240 nan 0.000 0.420 153 I N 2.112 122.662 120.570 -0.033 0.000 2.077 153 I HA -0.284 3.887 4.170 0.000 0.000 0.231 153 I C 3.045 179.045 176.117 -0.193 0.000 1.011 153 I CA 1.889 63.099 61.300 -0.149 0.000 1.304 153 I CB -1.846 35.957 38.000 -0.327 0.000 1.019 153 I HN 0.257 nan 8.210 nan 0.000 0.388 154 A N 0.467 123.152 122.820 -0.225 0.000 1.984 154 A HA -0.261 4.060 4.320 0.000 0.000 0.224 154 A C 1.918 179.391 177.584 -0.186 0.000 1.256 154 A CA 2.056 53.908 52.037 -0.308 0.000 0.679 154 A CB -1.133 17.314 19.000 -0.921 0.000 0.829 154 A HN 0.536 nan 8.150 nan 0.000 0.483 158 D N 1.121 121.617 120.400 0.161 0.000 2.123 158 D HA -0.268 4.372 4.640 0.000 0.000 0.196 158 D C 2.192 178.528 176.300 0.061 0.000 0.992 158 D CA 2.096 56.190 54.000 0.155 0.000 0.833 158 D CB -0.022 40.878 40.800 0.167 0.000 0.954 158 D HN 0.388 nan 8.370 nan 0.000 0.455 159 Y N 0.980 121.247 120.300 -0.056 0.000 2.102 159 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 159 Y C 1.919 177.762 175.900 -0.094 0.000 1.178 159 Y CA 1.740 59.788 58.100 -0.087 0.000 1.146 159 Y CB -0.335 38.032 38.460 -0.156 0.000 0.968 159 Y HN 0.114 nan 8.280 nan 0.000 0.504 160 I N 0.144 120.664 120.570 -0.083 0.000 2.315 160 I HA -0.300 3.871 4.170 0.000 0.000 0.248 160 I C 2.262 178.286 176.117 -0.155 0.000 1.117 160 I CA 1.619 62.833 61.300 -0.143 0.000 1.404 160 I CB -0.652 37.359 38.000 0.019 0.000 1.071 160 I HN 0.333 nan 8.210 nan 0.000 0.419 161 N N 1.278 119.903 118.700 -0.125 0.000 2.061 161 N HA -0.268 4.472 4.740 0.000 0.000 0.193 161 N C 1.845 177.293 175.510 -0.103 0.000 1.030 161 N CA 1.963 54.949 53.050 -0.107 0.000 0.856 161 N CB -0.059 38.382 38.487 -0.078 0.000 1.023 161 N HN 0.374 nan 8.380 nan 0.000 0.424 162 Q N -1.134 118.589 119.800 -0.129 0.000 2.033 162 Q HA -0.054 4.286 4.340 0.000 0.000 0.196 162 Q C 2.222 178.099 176.000 -0.205 0.000 0.970 162 Q CA 1.992 57.713 55.803 -0.137 0.000 0.828 162 Q CB -0.345 28.324 28.738 -0.115 0.000 0.895 162 Q HN 0.658 nan 8.270 nan 0.000 0.440 163 T N -0.521 113.825 114.554 -0.348 0.000 2.746 163 T HA -0.068 4.282 4.350 0.000 0.000 0.267 163 T C 0.717 175.238 174.700 -0.298 0.000 1.039 163 T CA 0.864 62.742 62.100 -0.370 0.000 1.142 163 T CB 0.080 68.581 68.868 -0.610 0.000 0.866 163 T HN -0.100 nan 8.240 nan 0.000 0.444 164 K N 1.134 121.327 120.400 -0.345 0.000 2.259 164 K HA 0.523 4.843 4.320 0.000 0.000 0.249 164 K C -0.766 175.599 176.600 -0.392 0.000 0.942 164 K CA -0.570 55.410 56.287 -0.511 0.000 0.816 164 K CB 2.109 34.012 32.500 -0.995 0.000 1.155 164 K HN -0.011 nan 8.250 nan 0.000 0.428 165 S N 2.376 117.858 115.700 -0.365 0.000 4.087 165 S HA 0.232 4.702 4.470 0.000 0.000 0.213 165 S C -0.886 173.788 174.600 0.124 0.000 1.415 165 S CA -0.243 57.900 58.200 -0.095 0.000 0.893 165 S CB -0.590 62.583 63.200 -0.045 0.000 1.529 165 S HN 0.259 nan 8.310 nan 0.000 0.457 166 Y N 0.636 120.947 120.300 0.018 0.000 2.633 166 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 166 Y C 0.292 176.240 175.900 0.080 0.000 1.045 166 Y CA -1.923 56.202 58.100 0.042 0.000 1.098 166 Y CB 0.949 39.415 38.460 0.010 0.000 1.296 166 Y HN 0.349 nan 8.280 nan 0.000 0.494 167 H N 2.916 122.064 119.070 0.130 0.000 2.697 167 H HA 0.465 5.022 4.556 0.000 0.000 0.270 167 H C -1.379 173.949 175.328 0.001 0.000 1.188 167 H CA -0.244 55.835 56.048 0.051 0.000 1.322 167 H CB -0.116 29.668 29.762 0.037 0.000 1.405 167 H HN 0.552 nan 8.280 nan 0.000 0.502 168 I N 5.484 125.872 120.570 -0.304 0.000 2.440 168 I HA 0.277 4.447 4.170 0.000 0.000 0.294 168 I C 0.023 175.881 176.117 -0.432 0.000 0.995 168 I CA -0.635 60.468 61.300 -0.329 0.000 1.306 168 I CB 1.783 39.596 38.000 -0.313 0.000 1.407 168 I HN 0.465 nan 8.210 nan 0.000 0.501 169 I N 4.268 124.666 120.570 -0.287 0.000 2.534 169 I HA 0.369 4.539 4.170 0.000 0.000 0.288 169 I C -0.688 175.418 176.117 -0.019 0.000 1.077 169 I CA -0.013 61.179 61.300 -0.180 0.000 1.051 169 I CB 2.041 39.947 38.000 -0.156 0.000 1.234 169 I HN 0.708 nan 8.210 nan 0.000 0.425 170 T N 4.800 119.384 114.554 0.049 0.000 2.893 170 T HA 0.680 5.030 4.350 0.000 0.000 0.293 170 T C -0.607 174.156 174.700 0.105 0.000 1.027 170 T CA -0.620 61.601 62.100 0.202 0.000 0.988 170 T CB 1.655 70.784 68.868 0.435 0.000 1.043 170 T HN 0.313 nan 8.240 nan 0.000 0.461 171 I N 2.221 122.796 120.570 0.008 0.000 2.502 171 I HA 0.391 4.561 4.170 0.000 0.000 0.276 171 I C 0.087 176.155 176.117 -0.080 0.000 1.057 171 I CA -0.587 60.680 61.300 -0.055 0.000 1.163 171 I CB 0.932 38.910 38.000 -0.038 0.000 1.288 171 I HN 0.649 nan 8.210 nan 0.000 0.479 172 E N 3.593 123.785 120.200 -0.013 0.000 2.243 172 E HA 0.486 4.836 4.350 0.000 0.000 0.260 172 E C -1.045 175.575 176.600 0.033 0.000 0.985 172 E CA -0.850 55.601 56.400 0.084 0.000 0.858 172 E CB 2.093 31.942 29.700 0.249 0.000 1.210 172 E HN 0.283 nan 8.360 nan 0.000 0.411 173 D N 1.853 122.353 120.400 0.167 0.000 2.323 173 D HA 0.248 4.888 4.640 0.000 0.000 0.242 173 D C -2.518 173.880 176.300 0.163 0.000 1.347 173 D CA -1.547 52.541 54.000 0.147 0.000 0.988 173 D CB 1.024 41.946 40.800 0.204 0.000 1.314 173 D HN 0.144 nan 8.370 nan 0.000 0.564 174 P HA 0.496 nan 4.420 nan 0.000 0.301 174 P C 0.032 177.388 177.300 0.093 0.000 1.309 174 P CA -0.717 62.442 63.100 0.098 0.000 0.782 174 P CB 1.063 32.814 31.700 0.085 0.000 1.282 175 I N 0.356 120.973 120.570 0.077 0.000 2.578 175 I HA 0.019 4.189 4.170 0.000 0.000 0.286 175 I C 1.724 177.840 176.117 -0.002 0.000 1.126 175 I CA 0.308 61.655 61.300 0.077 0.000 1.380 175 I CB -0.226 37.813 38.000 0.066 0.000 1.408 175 I HN 0.406 nan 8.210 nan 0.000 0.532 176 E N 5.314 125.505 120.200 -0.016 0.000 2.042 176 E HA 0.007 4.357 4.350 0.000 0.000 0.189 176 E C -0.495 175.830 176.600 -0.458 0.000 0.974 176 E CA 1.160 57.423 56.400 -0.229 0.000 0.806 176 E CB 0.231 29.805 29.700 -0.211 0.000 0.769 176 E HN 0.546 nan 8.360 nan 0.000 0.451 177 Y N -0.440 119.758 120.300 -0.171 0.000 2.377 177 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 177 Y C -0.503 175.182 175.900 -0.360 0.000 1.011 177 Y CA -1.196 56.719 58.100 -0.308 0.000 1.093 177 Y CB 1.793 39.972 38.460 -0.468 0.000 1.201 177 Y HN -0.283 nan 8.280 nan 0.000 0.455 178 V N 4.927 124.758 119.914 -0.139 0.000 2.488 178 V HA 0.108 4.228 4.120 0.000 0.000 0.277 178 V C -0.198 175.784 176.094 -0.186 0.000 1.046 178 V CA -0.451 61.783 62.300 -0.110 0.000 0.986 178 V CB -0.193 31.592 31.823 -0.063 0.000 0.989 178 V HN 0.521 nan 8.190 nan 0.000 0.475 179 F N 4.631 124.552 119.950 -0.049 0.000 2.389 179 F HA 0.409 4.936 4.527 0.000 0.000 0.337 179 F C 0.863 176.558 175.800 -0.176 0.000 1.112 179 F CA -0.065 57.870 58.000 -0.108 0.000 1.192 179 F CB 0.793 39.712 39.000 -0.135 0.000 1.185 179 F HN 0.370 nan 8.300 nan 0.000 0.552 180 K N 0.809 121.222 120.400 0.021 0.000 2.267 180 K HA 0.337 4.657 4.320 0.000 0.000 0.236 180 K C -0.834 175.660 176.600 -0.176 0.000 1.030 180 K CA -0.948 55.294 56.287 -0.074 0.000 0.930 180 K CB 0.721 33.217 32.500 -0.007 0.000 1.182 180 K HN 0.507 nan 8.250 nan 0.000 0.474 181 H N 1.748 120.845 119.070 0.045 0.000 2.623 181 H HA 0.228 4.784 4.556 0.000 0.000 0.299 181 H C -0.282 175.055 175.328 0.015 0.000 1.052 181 H CA -0.059 56.007 56.048 0.031 0.000 1.231 181 H CB 1.256 31.035 29.762 0.027 0.000 1.389 181 H HN 0.386 nan 8.280 nan 0.000 0.469 182 K N 1.520 121.989 120.400 0.115 0.000 2.479 182 K HA 0.224 4.544 4.320 0.000 0.000 0.284 182 K C 1.500 178.129 176.600 0.048 0.000 0.968 182 K CA -0.546 55.773 56.287 0.055 0.000 1.226 182 K CB 0.701 33.204 32.500 0.005 0.000 3.370 182 K HN 0.114 nan 8.250 nan 0.000 1.103 183 K N 0.662 121.061 120.400 -0.001 0.000 2.097 183 K HA 0.033 4.354 4.320 0.000 0.000 0.205 183 K C 0.166 176.773 176.600 0.012 0.000 1.050 183 K CA 0.984 57.260 56.287 -0.018 0.000 0.938 183 K CB -0.104 32.350 32.500 -0.076 0.000 0.718 183 K HN 0.475 nan 8.250 nan 0.000 0.442 184 S N -0.493 115.217 115.700 0.017 0.000 2.654 184 S HA 0.355 4.825 4.470 0.000 0.000 0.283 184 S C -0.173 174.486 174.600 0.099 0.000 1.180 184 S CA -1.050 57.189 58.200 0.065 0.000 1.021 184 S CB 1.308 64.540 63.200 0.053 0.000 1.018 184 S HN 0.230 nan 8.310 nan 0.000 0.532 185 I N 2.298 122.947 120.570 0.130 0.000 2.362 185 I HA 0.564 4.734 4.170 0.000 0.000 0.289 185 I C -1.629 174.536 176.117 0.079 0.000 0.994 185 I CA -0.995 60.425 61.300 0.199 0.000 1.158 185 I CB 1.215 39.347 38.000 0.219 0.000 1.315 185 I HN 0.536 nan 8.210 nan 0.000 0.451 186 V N 6.812 126.763 119.914 0.062 0.000 2.326 186 V HA 0.342 4.462 4.120 0.000 0.000 0.281 186 V C -0.276 175.800 176.094 -0.030 0.000 1.015 186 V CA -0.660 61.568 62.300 -0.120 0.000 0.823 186 V CB 1.131 32.803 31.823 -0.253 0.000 1.009 186 V HN 0.720 nan 8.190 nan 0.000 0.436 187 N N 4.119 122.778 118.700 -0.067 0.000 2.434 187 N HA 0.501 5.242 4.740 0.000 0.000 0.272 187 N C -0.654 174.861 175.510 0.008 0.000 1.040 187 N CA -0.484 52.569 53.050 0.004 0.000 0.956 187 N CB 1.169 39.666 38.487 0.016 0.000 1.108 187 N HN 0.663 nan 8.380 nan 0.000 0.481 188 Q N 1.928 121.768 119.800 0.066 0.000 2.340 188 Q HA 0.417 4.757 4.340 0.000 0.000 0.268 188 Q C -0.791 175.252 176.000 0.072 0.000 1.031 188 Q CA -0.640 55.223 55.803 0.100 0.000 0.804 188 Q CB 2.378 31.218 28.738 0.170 0.000 1.286 188 Q HN 0.352 nan 8.270 nan 0.000 0.448 189 R N 1.874 122.404 120.500 0.050 0.000 2.320 189 R HA 0.206 4.546 4.340 0.000 0.000 0.319 189 R C -0.766 175.523 176.300 -0.018 0.000 0.969 189 R CA -0.507 55.599 56.100 0.011 0.000 0.857 189 R CB 1.568 31.860 30.300 -0.013 0.000 1.160 189 R HN 0.559 nan 8.270 nan 0.000 0.491 190 E N 2.779 122.980 120.200 0.002 0.000 2.316 190 E HA 0.108 4.459 4.350 0.000 0.000 0.275 190 E C -0.508 176.053 176.600 -0.065 0.000 1.029 190 E CA -0.395 56.002 56.400 -0.004 0.000 0.871 190 E CB 1.071 30.805 29.700 0.056 0.000 1.022 190 E HN 0.177 nan 8.360 nan 0.000 0.418 191 V N 4.539 124.365 119.914 -0.146 0.000 2.583 191 V HA 0.366 4.486 4.120 0.000 0.000 0.287 191 V C 1.247 177.303 176.094 -0.063 0.000 1.051 191 V CA 1.257 63.431 62.300 -0.211 0.000 1.010 191 V CB 0.807 32.326 31.823 -0.508 0.000 0.988 191 V HN 1.091 nan 8.190 nan 0.000 0.478 192 G N 4.425 113.184 108.800 -0.069 0.000 3.079 192 G HA2 -0.291 3.669 3.960 0.000 0.000 0.214 192 G HA3 -0.291 3.669 3.960 0.000 0.000 0.214 192 G C 0.952 175.799 174.900 -0.088 0.000 1.335 192 G CA 0.607 45.675 45.100 -0.054 0.000 0.822 192 G HN 0.656 nan 8.290 nan 0.000 0.545 193 E N 0.729 120.918 120.200 -0.019 0.000 2.028 193 E HA 0.067 4.418 4.350 0.000 0.000 0.191 193 E C 1.696 178.281 176.600 -0.025 0.000 0.988 193 E CA 1.968 58.362 56.400 -0.010 0.000 0.799 193 E CB -0.009 29.736 29.700 0.076 0.000 0.755 193 E HN 0.589 nan 8.360 nan 0.000 0.447 194 D N -1.598 118.787 120.400 -0.025 0.000 2.500 194 D HA 0.136 4.776 4.640 0.000 0.000 0.218 194 D C -0.206 176.070 176.300 -0.039 0.000 1.140 194 D CA 0.253 54.240 54.000 -0.022 0.000 0.830 194 D CB 1.242 42.040 40.800 -0.003 0.000 1.055 194 D HN 0.032 nan 8.370 nan 0.000 0.512 195 T N -0.301 114.214 114.554 -0.065 0.000 2.816 195 T HA 0.245 4.596 4.350 0.000 0.000 0.299 195 T C 0.521 175.174 174.700 -0.080 0.000 1.230 195 T CA -0.530 61.528 62.100 -0.070 0.000 1.007 195 T CB 2.981 71.797 68.868 -0.087 0.000 1.289 195 T HN -0.380 nan 8.240 nan 0.000 0.508 196 K N 0.646 121.010 120.400 -0.061 0.000 2.305 196 K HA 0.363 4.683 4.320 0.000 0.000 0.199 196 K C 0.545 177.115 176.600 -0.049 0.000 1.047 196 K CA 0.315 56.572 56.287 -0.051 0.000 0.976 196 K CB 0.319 32.799 32.500 -0.033 0.000 0.765 196 K HN 0.533 nan 8.250 nan 0.000 0.474 197 S N -2.188 113.475 115.700 -0.061 0.000 2.565 197 S HA 0.216 4.687 4.470 0.000 0.000 0.274 197 S C -0.158 174.415 174.600 -0.045 0.000 1.144 197 S CA -0.765 57.418 58.200 -0.028 0.000 0.849 197 S CB -0.276 62.941 63.200 0.027 0.000 1.103 197 S HN 0.004 nan 8.310 nan 0.000 0.455 198 F N 2.269 122.209 119.950 -0.017 0.000 2.225 198 F HA -0.092 4.436 4.527 0.001 0.000 0.302 198 F C 2.435 178.218 175.800 -0.029 0.000 1.068 198 F CA 1.861 59.843 58.000 -0.030 0.000 1.327 198 F CB -0.545 38.433 39.000 -0.036 0.000 1.043 198 F HN 0.743 nan 8.300 nan 0.000 0.506 199 A N 1.235 124.147 122.820 0.153 0.000 1.848 199 A HA -0.275 4.045 4.320 0.000 0.000 0.211 199 A C 1.877 179.489 177.584 0.048 0.000 1.225 199 A CA 2.034 54.119 52.037 0.079 0.000 0.637 199 A CB -1.283 17.748 19.000 0.051 0.000 0.867 199 A HN 0.432 nan 8.150 nan 0.000 0.463 200 D N 0.187 120.603 120.400 0.025 0.000 2.263 200 D HA 0.076 4.716 4.640 0.000 0.000 0.208 200 D C 1.579 177.882 176.300 0.005 0.000 0.971 200 D CA 1.315 55.322 54.000 0.011 0.000 0.867 200 D CB -0.351 40.450 40.800 0.002 0.000 0.929 200 D HN 0.433 nan 8.370 nan 0.000 0.492 201 A N 0.689 123.508 122.820 -0.002 0.000 1.873 201 A HA -0.042 4.278 4.320 0.000 0.000 0.215 201 A C 2.135 179.722 177.584 0.004 0.000 1.186 201 A CA 0.937 52.963 52.037 -0.019 0.000 0.616 201 A CB -0.892 18.066 19.000 -0.071 0.000 0.823 201 A HN 0.329 nan 8.150 nan 0.000 0.442 202 L N -0.807 120.434 121.223 0.030 0.000 1.961 202 L HA -0.196 4.144 4.340 0.000 0.000 0.210 202 L C 2.725 179.602 176.870 0.011 0.000 1.072 202 L CA 2.220 57.078 54.840 0.031 0.000 0.749 202 L CB -0.469 41.622 42.059 0.053 0.000 0.889 202 L HN 0.488 nan 8.230 nan 0.000 0.432 203 R N -0.287 120.222 120.500 0.014 0.000 2.204 203 R HA -0.237 4.103 4.340 0.000 0.000 0.253 203 R C 1.973 178.273 176.300 0.001 0.000 1.172 203 R CA 1.761 57.865 56.100 0.007 0.000 0.994 203 R CB -0.223 30.084 30.300 0.011 0.000 0.874 203 R HN 0.596 nan 8.270 nan 0.000 0.462 204 A N -0.152 122.670 122.820 0.003 0.000 1.911 204 A HA 0.152 4.472 4.320 0.000 0.000 0.212 204 A C 2.309 179.897 177.584 0.006 0.000 1.189 204 A CA 0.857 52.897 52.037 0.004 0.000 0.639 204 A CB -0.664 18.340 19.000 0.006 0.000 0.839 204 A HN 0.448 nan 8.150 nan 0.000 0.449 205 A N 0.010 122.834 122.820 0.007 0.000 1.971 205 A HA -0.196 4.125 4.320 0.000 0.000 0.222 205 A C 2.027 179.602 177.584 -0.015 0.000 1.182 205 A CA 1.668 53.712 52.037 0.012 0.000 0.649 205 A CB -0.730 18.274 19.000 0.006 0.000 0.818 205 A HN 0.487 nan 8.150 nan 0.000 0.458 206 L N -1.606 119.592 121.223 -0.042 0.000 2.549 206 L HA -0.102 4.238 4.340 0.000 0.000 0.229 206 L C 2.288 179.132 176.870 -0.042 0.000 1.158 206 L CA 0.921 55.711 54.840 -0.085 0.000 0.842 206 L CB -0.187 41.832 42.059 -0.065 0.000 0.952 206 L HN 0.470 nan 8.230 nan 0.000 0.452 207 R N -1.290 119.203 120.500 -0.012 0.000 2.369 207 R HA 0.053 4.394 4.340 0.000 0.000 0.210 207 R C 1.083 177.384 176.300 0.002 0.000 0.881 207 R CA -0.053 56.047 56.100 0.001 0.000 1.031 207 R CB 0.239 30.540 30.300 0.003 0.000 1.184 207 R HN 0.218 nan 8.270 nan 0.000 0.581 208 E N 1.826 122.033 120.200 0.011 0.000 2.461 208 E HA -0.090 4.260 4.350 0.000 0.000 0.196 208 E C -0.882 175.700 176.600 -0.030 0.000 1.129 208 E CA 0.167 56.575 56.400 0.013 0.000 0.902 208 E CB -0.299 29.443 29.700 0.069 0.000 0.963 208 E HN 0.126 nan 8.360 nan 0.000 0.503 209 D N 0.275 120.665 120.400 -0.017 0.000 3.508 209 D HA -0.122 4.518 4.640 0.000 0.000 0.232 209 D C -2.637 173.670 176.300 0.012 0.000 1.131 209 D CA 0.037 54.023 54.000 -0.025 0.000 1.040 209 D CB 0.280 41.028 40.800 -0.086 0.000 0.879 209 D HN 0.094 nan 8.370 nan 0.000 0.407 210 P HA 0.427 nan 4.420 nan 0.000 0.288 210 P C -0.259 177.191 177.300 0.250 0.000 1.300 210 P CA -0.499 62.818 63.100 0.361 0.000 0.910 210 P CB 1.513 33.308 31.700 0.159 0.000 1.256 211 D N -0.882 119.591 120.400 0.121 0.000 2.716 211 D HA 0.133 4.773 4.640 0.000 0.000 0.273 211 D C -0.141 176.097 176.300 -0.104 0.000 1.024 211 D CA 0.997 54.916 54.000 -0.135 0.000 0.944 211 D CB 0.800 41.316 40.800 -0.473 0.000 1.186 211 D HN 0.057 nan 8.370 nan 0.000 0.485 212 V N 2.131 122.015 119.914 -0.050 0.000 2.577 212 V HA 0.408 4.528 4.120 0.000 0.000 0.303 212 V C -0.402 175.725 176.094 0.054 0.000 1.042 212 V CA -0.626 61.703 62.300 0.049 0.000 0.872 212 V CB 2.426 34.282 31.823 0.054 0.000 0.998 212 V HN -0.039 nan 8.190 nan 0.000 0.423 213 I N 4.858 125.511 120.570 0.139 0.000 2.404 213 I HA 0.448 4.618 4.170 0.000 0.000 0.293 213 I C -1.017 175.262 176.117 0.269 0.000 0.992 213 I CA -0.485 60.894 61.300 0.131 0.000 1.149 213 I CB 1.868 39.913 38.000 0.074 0.000 1.315 213 I HN 0.613 nan 8.210 nan 0.000 0.446 214 F N 8.093 128.080 119.950 0.063 0.000 2.307 214 F HA 0.464 4.991 4.527 0.000 0.000 0.369 214 F C -0.465 175.419 175.800 0.140 0.000 1.076 214 F CA -1.089 56.977 58.000 0.110 0.000 1.149 214 F CB 0.529 39.549 39.000 0.034 0.000 1.410 214 F HN 0.056 nan 8.300 nan 0.000 0.481 215 V N 6.909 126.765 119.914 -0.097 0.000 2.421 215 V HA 0.152 4.272 4.120 0.000 0.000 0.271 215 V C 1.554 177.348 176.094 -0.500 0.000 1.031 215 V CA 0.689 62.876 62.300 -0.190 0.000 1.032 215 V CB 0.292 32.084 31.823 -0.052 0.000 1.009 215 V HN 0.936 nan 8.190 nan 0.000 0.477 216 G N 4.402 112.912 108.800 -0.483 0.000 2.440 216 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 216 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 216 G C 0.493 175.232 174.900 -0.269 0.000 1.154 216 G CA 0.768 45.551 45.100 -0.528 0.000 0.767 216 G HN 0.694 nan 8.290 nan 0.000 0.552 220 D N 0.281 120.618 120.400 -0.105 0.000 2.502 220 D HA 0.151 4.791 4.640 0.000 0.000 0.249 220 D C 1.058 177.285 176.300 -0.122 0.000 1.092 220 D CA -0.554 53.388 54.000 -0.095 0.000 0.839 220 D CB 1.622 42.377 40.800 -0.077 0.000 1.264 220 D HN -0.026 nan 8.370 nan 0.000 0.511 221 L N 3.486 124.619 121.223 -0.150 0.000 2.064 221 L HA -0.166 4.174 4.340 0.000 0.000 0.216 221 L C 1.629 178.365 176.870 -0.224 0.000 1.077 221 L CA 2.052 56.743 54.840 -0.248 0.000 0.766 221 L CB -0.324 41.590 42.059 -0.242 0.000 0.890 221 L HN 0.660 nan 8.230 nan 0.000 0.435 222 E N -1.145 118.978 120.200 -0.128 0.000 2.076 222 E HA -0.147 4.203 4.350 0.000 0.000 0.190 222 E C 1.974 178.542 176.600 -0.054 0.000 0.979 222 E CA 1.230 57.583 56.400 -0.079 0.000 0.807 222 E CB -0.037 29.637 29.700 -0.043 0.000 0.761 222 E HN 0.640 nan 8.360 nan 0.000 0.454 223 T N 0.922 115.444 114.554 -0.054 0.000 2.570 223 T HA -0.207 4.143 4.350 0.000 0.000 0.266 223 T C 1.937 176.612 174.700 -0.041 0.000 1.071 223 T CA 1.752 63.826 62.100 -0.045 0.000 1.172 223 T CB -0.492 68.323 68.868 -0.089 0.000 0.864 223 T HN 0.009 nan 8.240 nan 0.000 0.421 224 V N 1.101 120.974 119.914 -0.067 0.000 2.278 224 V HA -0.272 3.848 4.120 0.000 0.000 0.251 224 V C 2.494 178.604 176.094 0.026 0.000 1.062 224 V CA 2.248 64.531 62.300 -0.028 0.000 1.038 224 V CB -0.632 31.146 31.823 -0.074 0.000 0.646 224 V HN 0.551 nan 8.190 nan 0.000 0.447 225 E N -0.383 119.809 120.200 -0.012 0.000 2.035 225 E HA -0.270 4.080 4.350 0.000 0.000 0.204 225 E C 2.225 178.873 176.600 0.081 0.000 1.025 225 E CA 2.415 58.856 56.400 0.069 0.000 0.835 225 E CB -0.215 29.494 29.700 0.015 0.000 0.764 225 E HN 0.740 nan 8.360 nan 0.000 0.457 226 T N 0.335 114.915 114.554 0.044 0.000 2.812 226 T HA -0.041 4.310 4.350 0.000 0.000 0.264 226 T C 1.959 176.687 174.700 0.047 0.000 1.042 226 T CA 0.957 63.082 62.100 0.042 0.000 1.140 226 T CB -0.350 68.532 68.868 0.024 0.000 0.870 226 T HN 0.293 nan 8.240 nan 0.000 0.445 227 A N 1.218 124.063 122.820 0.042 0.000 1.997 227 A HA -0.083 4.238 4.320 0.000 0.000 0.221 227 A C 2.274 179.901 177.584 0.072 0.000 1.172 227 A CA 1.376 53.443 52.037 0.049 0.000 0.645 227 A CB -0.928 18.095 19.000 0.038 0.000 0.813 227 A HN 0.474 nan 8.150 nan 0.000 0.454 228 L N -1.394 119.883 121.223 0.089 0.000 2.034 228 L HA -0.074 4.266 4.340 0.000 0.000 0.203 228 L C 2.714 179.643 176.870 0.098 0.000 1.074 228 L CA 0.853 55.754 54.840 0.102 0.000 0.748 228 L CB -0.363 41.774 42.059 0.130 0.000 0.905 228 L HN 0.262 nan 8.230 nan 0.000 0.439 229 R N -0.038 120.517 120.500 0.093 0.000 2.226 229 R HA -0.189 4.151 4.340 0.000 0.000 0.246 229 R C 1.960 178.320 176.300 0.100 0.000 1.161 229 R CA 1.393 57.544 56.100 0.086 0.000 0.997 229 R CB -0.627 29.716 30.300 0.072 0.000 0.870 229 R HN 0.405 nan 8.270 nan 0.000 0.465 230 A N 0.451 123.327 122.820 0.094 0.000 2.030 230 A HA 0.205 4.525 4.320 0.000 0.000 0.215 230 A C 2.242 179.966 177.584 0.232 0.000 1.164 230 A CA 0.886 52.992 52.037 0.115 0.000 0.697 230 A CB -0.058 18.937 19.000 -0.009 0.000 0.827 230 A HN 0.298 nan 8.150 nan 0.000 0.457 231 A N 1.065 123.977 122.820 0.154 0.000 1.930 231 A HA -0.071 4.250 4.320 0.000 0.000 0.215 231 A C 1.782 179.446 177.584 0.133 0.000 1.176 231 A CA 1.305 53.425 52.037 0.139 0.000 0.632 231 A CB -0.483 18.572 19.000 0.093 0.000 0.819 231 A HN 0.693 nan 8.150 nan 0.000 0.445 232 E N -1.263 119.017 120.200 0.133 0.000 2.511 232 E HA -0.012 4.339 4.350 0.000 0.000 0.196 232 E C 0.819 177.484 176.600 0.109 0.000 1.066 232 E CA 1.089 57.567 56.400 0.129 0.000 0.871 232 E CB -0.277 29.488 29.700 0.108 0.000 0.863 232 E HN 0.274 nan 8.360 nan 0.000 0.520 233 T N -0.656 113.972 114.554 0.123 0.000 3.288 233 T HA 0.386 4.736 4.350 0.000 0.000 0.293 233 T C 0.727 175.373 174.700 -0.090 0.000 1.008 233 T CA 0.379 62.532 62.100 0.087 0.000 0.929 233 T CB 0.288 69.248 68.868 0.153 0.000 1.152 233 T HN 0.441 nan 8.240 nan 0.000 0.517 234 G N 1.423 110.125 108.800 -0.165 0.000 2.175 234 G HA2 -0.105 3.855 3.960 0.000 0.000 0.182 234 G HA3 -0.105 3.855 3.960 0.000 0.000 0.182 234 G C -0.400 174.177 174.900 -0.539 0.000 1.003 234 G CA -0.278 44.599 45.100 -0.370 0.000 0.666 234 G HN 0.666 nan 8.290 nan 0.000 0.506 235 H N -0.963 118.114 119.070 0.011 0.000 2.679 235 H HA 0.717 5.273 4.556 0.000 0.000 0.367 235 H C -0.082 175.256 175.328 0.016 0.000 1.162 235 H CA -0.904 55.144 56.048 0.001 0.000 1.181 235 H CB 1.649 31.422 29.762 0.018 0.000 1.693 235 H HN 0.134 nan 8.280 nan 0.000 0.538 236 L N 2.277 123.585 121.223 0.142 0.000 2.281 236 L HA 0.297 4.637 4.340 0.000 0.000 0.285 236 L C -0.750 176.239 176.870 0.198 0.000 1.074 236 L CA -0.710 54.208 54.840 0.130 0.000 0.817 236 L CB 0.611 42.771 42.059 0.169 0.000 1.168 236 L HN 0.375 nan 8.230 nan 0.000 0.434 237 V N 5.395 125.384 119.914 0.125 0.000 2.313 237 V HA 0.265 4.386 4.120 0.000 0.000 0.278 237 V C -0.186 175.994 176.094 0.143 0.000 1.017 237 V CA -0.395 62.006 62.300 0.169 0.000 0.823 237 V CB 0.934 32.826 31.823 0.115 0.000 1.010 237 V HN 0.393 nan 8.190 nan 0.000 0.443 238 F N 3.261 123.304 119.950 0.155 0.000 2.424 238 F HA 0.636 5.164 4.527 0.001 0.000 0.356 238 F C 1.105 177.073 175.800 0.279 0.000 1.110 238 F CA 0.148 58.265 58.000 0.194 0.000 1.161 238 F CB 1.357 40.480 39.000 0.206 0.000 1.115 238 F HN 0.538 nan 8.300 nan 0.000 0.507 239 G N 1.251 110.234 108.800 0.306 0.000 2.568 239 G HA2 0.652 4.613 3.960 0.000 0.000 0.313 239 G HA3 0.652 4.613 3.960 0.000 0.000 0.313 239 G C -1.071 173.976 174.900 0.244 0.000 1.227 239 G CA -0.671 44.569 45.100 0.235 0.000 0.979 239 G HN 0.611 nan 8.290 nan 0.000 0.486 240 T N -1.868 112.790 114.554 0.174 0.000 2.894 240 T HA 0.742 5.092 4.350 0.000 0.000 0.309 240 T C -0.980 173.723 174.700 0.005 0.000 1.208 240 T CA -0.560 61.609 62.100 0.114 0.000 1.016 240 T CB 1.837 70.808 68.868 0.171 0.000 1.192 240 T HN 0.392 nan 8.240 nan 0.000 0.491 241 L N 0.349 121.539 121.223 -0.055 0.000 2.305 241 L HA 0.605 4.945 4.340 0.000 0.000 0.239 241 L C 0.556 177.273 176.870 -0.254 0.000 1.146 241 L CA -0.876 53.920 54.840 -0.074 0.000 1.038 241 L CB 1.174 43.243 42.059 0.018 0.000 1.591 241 L HN 0.857 nan 8.230 nan 0.000 0.438 242 H N -1.454 117.641 119.070 0.041 0.000 3.078 242 H HA 0.213 4.769 4.556 0.000 0.000 0.263 242 H C -0.287 175.068 175.328 0.044 0.000 1.177 242 H CA 0.320 56.393 56.048 0.042 0.000 1.128 242 H CB 0.527 30.307 29.762 0.030 0.000 1.623 242 H HN 0.615 nan 8.280 nan 0.000 0.592 243 T N -1.632 112.993 114.554 0.119 0.000 2.766 243 T HA 0.087 4.438 4.350 0.000 0.000 0.295 243 T C 1.054 175.806 174.700 0.088 0.000 1.024 243 T CA -0.264 61.896 62.100 0.100 0.000 1.018 243 T CB 1.799 70.722 68.868 0.092 0.000 1.002 243 T HN 0.113 nan 8.240 nan 0.000 0.532 244 N N -0.632 118.120 118.700 0.086 0.000 2.510 244 N HA 0.171 4.911 4.740 0.000 0.000 0.186 244 N C 0.523 176.085 175.510 0.086 0.000 1.051 244 N CA 0.465 53.564 53.050 0.082 0.000 0.877 244 N CB 0.618 39.151 38.487 0.076 0.000 1.183 244 N HN 0.937 nan 8.380 nan 0.000 0.443 245 T N -3.148 111.465 114.554 0.098 0.000 2.927 245 T HA 0.704 5.054 4.350 0.000 0.000 0.286 245 T C 1.088 175.846 174.700 0.097 0.000 1.040 245 T CA -0.384 61.780 62.100 0.108 0.000 1.010 245 T CB 1.633 70.599 68.868 0.164 0.000 1.177 245 T HN -0.016 nan 8.240 nan 0.000 0.546 246 A N 1.196 124.063 122.820 0.078 0.000 1.841 246 A HA 0.012 4.332 4.320 0.000 0.000 0.216 246 A C 2.284 179.912 177.584 0.073 0.000 1.199 246 A CA 2.023 54.094 52.037 0.056 0.000 0.621 246 A CB -1.415 17.595 19.000 0.018 0.000 0.835 246 A HN 1.144 nan 8.150 nan 0.000 0.445 247 I N -2.628 118.005 120.570 0.105 0.000 2.700 247 I HA -0.162 4.008 4.170 0.000 0.000 0.261 247 I C 1.237 177.446 176.117 0.154 0.000 1.219 247 I CA 1.910 63.273 61.300 0.106 0.000 1.463 247 I CB -0.488 37.607 38.000 0.159 0.000 1.092 247 I HN 0.071 nan 8.210 nan 0.000 0.452 248 D N 1.690 122.188 120.400 0.165 0.000 2.103 248 D HA -0.118 4.523 4.640 0.000 0.000 0.199 248 D C 2.290 178.681 176.300 0.152 0.000 0.978 248 D CA 2.039 56.142 54.000 0.172 0.000 0.829 248 D CB -0.445 40.432 40.800 0.128 0.000 0.981 248 D HN 0.369 nan 8.370 nan 0.000 0.464 249 T N 2.034 116.654 114.554 0.110 0.000 2.580 249 T HA -0.172 4.178 4.350 0.000 0.000 0.265 249 T C 2.196 176.951 174.700 0.093 0.000 1.063 249 T CA 1.687 63.841 62.100 0.091 0.000 1.170 249 T CB -0.553 68.355 68.868 0.067 0.000 0.863 249 T HN 0.355 nan 8.240 nan 0.000 0.418 250 I N -0.875 119.733 120.570 0.064 0.000 2.916 250 I HA -0.007 4.164 4.170 0.000 0.000 0.267 250 I C 2.170 178.307 176.117 0.033 0.000 1.263 250 I CA 1.348 62.668 61.300 0.034 0.000 1.471 250 I CB -0.621 37.371 38.000 -0.014 0.000 1.089 250 I HN 0.260 nan 8.210 nan 0.000 0.468 251 H N 0.878 119.982 119.070 0.057 0.000 2.294 251 H HA 0.096 4.653 4.556 0.001 0.000 0.306 251 H C 2.321 177.688 175.328 0.066 0.000 1.065 251 H CA 0.850 56.931 56.048 0.055 0.000 1.343 251 H CB 0.114 29.906 29.762 0.049 0.000 1.396 251 H HN 0.078 nan 8.280 nan 0.000 0.506 252 R N 1.441 122.071 120.500 0.216 0.000 2.193 252 R HA -0.098 4.243 4.340 0.000 0.000 0.229 252 R C 2.082 178.458 176.300 0.126 0.000 1.110 252 R CA 1.266 57.450 56.100 0.140 0.000 0.988 252 R CB -0.289 30.078 30.300 0.110 0.000 0.871 252 R HN 0.561 nan 8.270 nan 0.000 0.458 253 I N -2.800 117.852 120.570 0.137 0.000 2.584 253 I HA -0.062 4.108 4.170 0.000 0.000 0.255 253 I C 1.631 177.902 176.117 0.257 0.000 1.145 253 I CA 0.632 62.024 61.300 0.154 0.000 1.462 253 I CB -0.146 37.938 38.000 0.142 0.000 1.102 253 I HN -0.249 nan 8.210 nan 0.000 0.433 254 V N 1.462 121.513 119.914 0.229 0.000 2.667 254 V HA -0.143 3.977 4.120 0.000 0.000 0.252 254 V C 1.890 178.146 176.094 0.271 0.000 1.065 254 V CA 1.686 64.136 62.300 0.251 0.000 1.083 254 V CB -0.929 30.960 31.823 0.109 0.000 0.692 254 V HN 0.439 nan 8.190 nan 0.000 0.468 255 D N 0.525 121.046 120.400 0.202 0.000 2.371 255 D HA 0.005 4.646 4.640 0.000 0.000 0.221 255 D C 1.790 178.162 176.300 0.119 0.000 0.986 255 D CA 0.872 54.960 54.000 0.146 0.000 0.899 255 D CB 0.202 41.063 40.800 0.102 0.000 0.902 255 D HN 0.643 nan 8.370 nan 0.000 0.530 256 I N -3.624 117.018 120.570 0.121 0.000 3.883 256 I HA 0.184 4.354 4.170 0.000 0.000 0.326 256 I C 0.163 176.253 176.117 -0.045 0.000 1.283 256 I CA -0.245 61.062 61.300 0.013 0.000 1.161 256 I CB -0.144 37.824 38.000 -0.053 0.000 1.012 256 I HN -0.343 nan 8.210 nan 0.000 0.421 257 F N 2.839 122.802 119.950 0.021 0.000 2.370 257 F HA 0.500 5.029 4.527 0.002 0.000 0.324 257 F C -1.931 173.879 175.800 0.017 0.000 1.116 257 F CA -2.177 55.834 58.000 0.019 0.000 1.123 257 F CB 0.214 39.227 39.000 0.021 0.000 1.238 257 F HN -0.181 nan 8.300 nan 0.000 0.536 258 P HA 0.078 nan 4.420 nan 0.000 0.271 258 P C 0.479 177.861 177.300 0.136 0.000 1.226 258 P CA -0.072 63.109 63.100 0.136 0.000 0.765 258 P CB 0.397 32.160 31.700 0.105 0.000 0.835 259 L N 0.979 122.256 121.223 0.091 0.000 2.551 259 L HA -0.045 4.296 4.340 0.000 0.000 0.228 259 L C 1.854 178.748 176.870 0.040 0.000 1.153 259 L CA 0.831 55.710 54.840 0.064 0.000 0.851 259 L CB -0.981 41.109 42.059 0.051 0.000 0.959 259 L HN 0.315 nan 8.230 nan 0.000 0.451 260 N N 2.363 121.090 118.700 0.045 0.000 2.069 260 N HA -0.303 4.438 4.740 0.000 0.000 0.196 260 N C 1.468 176.988 175.510 0.017 0.000 1.024 260 N CA 2.686 55.754 53.050 0.031 0.000 0.869 260 N CB 0.042 38.552 38.487 0.038 0.000 1.035 260 N HN 0.822 nan 8.380 nan 0.000 0.434 261 Q N -0.834 118.975 119.800 0.016 0.000 2.164 261 Q HA 0.211 4.552 4.340 0.000 0.000 0.226 261 Q C 1.591 177.548 176.000 -0.072 0.000 0.813 261 Q CA -0.274 55.517 55.803 -0.021 0.000 0.978 261 Q CB 0.008 28.738 28.738 -0.015 0.000 1.149 261 Q HN 0.242 nan 8.270 nan 0.000 0.489 262 Q N 1.819 121.592 119.800 -0.044 0.000 2.142 262 Q HA -0.323 4.017 4.340 0.000 0.000 0.213 262 Q C 1.605 177.527 176.000 -0.129 0.000 1.004 262 Q CA 1.975 57.729 55.803 -0.082 0.000 0.883 262 Q CB 0.029 28.772 28.738 0.009 0.000 0.939 262 Q HN 0.492 nan 8.270 nan 0.000 0.413 263 E N 0.088 120.243 120.200 -0.075 0.000 2.136 263 E HA -0.283 4.067 4.350 0.000 0.000 0.202 263 E C 1.891 178.429 176.600 -0.102 0.000 1.019 263 E CA 1.601 57.960 56.400 -0.069 0.000 0.819 263 E CB -0.137 29.538 29.700 -0.042 0.000 0.739 263 E HN 0.479 nan 8.360 nan 0.000 0.458 264 Q N -0.106 119.617 119.800 -0.128 0.000 2.291 264 Q HA -0.104 4.237 4.340 0.000 0.000 0.205 264 Q C 2.084 177.978 176.000 -0.176 0.000 0.970 264 Q CA 0.654 56.379 55.803 -0.131 0.000 0.876 264 Q CB 0.301 28.967 28.738 -0.120 0.000 0.935 264 Q HN 0.096 nan 8.270 nan 0.000 0.455 265 V N -0.372 119.371 119.914 -0.285 0.000 2.407 265 V HA -0.179 3.941 4.120 0.000 0.000 0.245 265 V C 2.148 178.146 176.094 -0.159 0.000 1.041 265 V CA 1.530 63.635 62.300 -0.325 0.000 1.040 265 V CB -0.357 31.039 31.823 -0.711 0.000 0.671 265 V HN 0.260 nan 8.190 nan 0.000 0.455 266 R N 0.049 120.471 120.500 -0.130 0.000 2.119 266 R HA -0.207 4.133 4.340 0.000 0.000 0.246 266 R C 2.052 178.327 176.300 -0.041 0.000 1.146 266 R CA 2.104 58.162 56.100 -0.069 0.000 0.962 266 R CB -0.454 29.811 30.300 -0.058 0.000 0.863 266 R HN 0.543 nan 8.270 nan 0.000 0.442 267 I N -0.907 119.635 120.570 -0.047 0.000 2.133 267 I HA -0.247 3.923 4.170 0.000 0.000 0.238 267 I C 2.154 178.275 176.117 0.007 0.000 1.074 267 I CA 1.012 62.299 61.300 -0.021 0.000 1.342 267 I CB -0.486 37.492 38.000 -0.037 0.000 1.053 267 I HN -0.036 nan 8.210 nan 0.000 0.404 268 V N 0.911 120.816 119.914 -0.016 0.000 2.380 268 V HA -0.284 3.837 4.120 0.000 0.000 0.251 268 V C 2.459 178.599 176.094 0.076 0.000 1.063 268 V CA 1.732 64.045 62.300 0.021 0.000 1.055 268 V CB -0.581 31.235 31.823 -0.012 0.000 0.657 268 V HN 0.342 nan 8.190 nan 0.000 0.455 269 L N 1.021 122.263 121.223 0.033 0.000 2.141 269 L HA -0.057 4.284 4.340 0.000 0.000 0.209 269 L C 2.185 179.084 176.870 0.048 0.000 1.094 269 L CA 2.041 56.903 54.840 0.037 0.000 0.763 269 L CB -0.487 41.577 42.059 0.009 0.000 0.908 269 L HN 0.512 nan 8.230 nan 0.000 0.437 270 S N -2.168 113.566 115.700 0.056 0.000 2.767 270 S HA 0.065 4.535 4.470 0.000 0.000 0.253 270 S C 0.704 175.389 174.600 0.143 0.000 1.082 270 S CA -0.192 58.044 58.200 0.061 0.000 1.148 270 S CB -0.607 62.617 63.200 0.039 0.000 0.808 270 S HN 0.417 nan 8.310 nan 0.000 0.466 271 F N -0.547 119.391 119.950 -0.020 0.000 2.637 271 F HA 0.465 4.991 4.527 -0.001 0.000 0.342 271 F C 0.780 176.572 175.800 -0.015 0.000 0.822 271 F CA -0.318 57.672 58.000 -0.016 0.000 1.046 271 F CB 0.330 39.321 39.000 -0.015 0.000 0.921 271 F HN 0.304 nan 8.300 nan 0.000 0.649 272 I N 0.873 121.502 120.570 0.100 0.000 4.082 272 I HA 0.283 4.453 4.170 0.000 0.000 0.337 272 I C -0.189 175.919 176.117 -0.015 0.000 1.352 272 I CA 0.104 61.429 61.300 0.041 0.000 1.097 272 I CB 0.246 38.338 38.000 0.153 0.000 1.048 272 I HN -0.122 nan 8.210 nan 0.000 0.393 273 L N 1.878 123.090 121.223 -0.018 0.000 2.477 273 L HA 0.093 4.434 4.340 0.000 0.000 0.272 273 L C 0.809 177.633 176.870 -0.076 0.000 1.157 273 L CA 1.063 55.881 54.840 -0.037 0.000 0.889 273 L CB 0.851 42.897 42.059 -0.022 0.000 1.158 273 L HN 0.370 nan 8.230 nan 0.000 0.473 274 Q N 3.338 123.084 119.800 -0.088 0.000 2.245 274 Q HA 0.285 4.626 4.340 0.000 0.000 0.250 274 Q C 0.305 176.244 176.000 -0.102 0.000 0.830 274 Q CA 0.227 55.965 55.803 -0.108 0.000 0.950 274 Q CB 2.030 30.693 28.738 -0.126 0.000 1.124 274 Q HN 0.844 nan 8.270 nan 0.000 0.502 275 G N 1.011 109.754 108.800 -0.096 0.000 2.657 275 G HA2 0.427 4.388 3.960 0.000 0.000 0.303 275 G HA3 0.427 4.388 3.960 0.000 0.000 0.303 275 G C -1.533 173.332 174.900 -0.059 0.000 1.457 275 G CA -0.633 44.420 45.100 -0.079 0.000 0.982 275 G HN 0.012 nan 8.290 nan 0.000 0.583 276 I N 2.179 122.732 120.570 -0.028 0.000 2.389 276 I HA 0.468 4.639 4.170 0.000 0.000 0.288 276 I C -0.524 175.602 176.117 0.016 0.000 0.999 276 I CA -0.780 60.517 61.300 -0.004 0.000 1.129 276 I CB 1.893 39.897 38.000 0.006 0.000 1.288 276 I HN 0.294 nan 8.210 nan 0.000 0.444 277 I N 5.475 126.061 120.570 0.027 0.000 2.537 277 I HA 0.227 4.398 4.170 0.000 0.000 0.276 277 I C -0.085 176.074 176.117 0.070 0.000 1.063 277 I CA -0.108 61.223 61.300 0.052 0.000 1.144 277 I CB 1.216 39.231 38.000 0.026 0.000 1.252 277 I HN 0.429 nan 8.210 nan 0.000 0.480 278 S N 5.156 120.908 115.700 0.087 0.000 2.565 278 S HA 0.436 4.906 4.470 0.000 0.000 0.276 278 S C -0.211 174.457 174.600 0.113 0.000 1.326 278 S CA -0.564 57.688 58.200 0.087 0.000 1.045 278 S CB 1.092 64.340 63.200 0.080 0.000 0.918 278 S HN 0.525 nan 8.310 nan 0.000 0.505 279 Q N 1.001 120.857 119.800 0.094 0.000 2.451 279 Q HA 0.624 4.964 4.340 0.000 0.000 0.281 279 Q C -0.937 175.113 176.000 0.083 0.000 1.099 279 Q CA -0.799 55.066 55.803 0.104 0.000 0.806 279 Q CB 2.324 31.112 28.738 0.084 0.000 1.419 279 Q HN 0.555 nan 8.270 nan 0.000 0.427 280 R N 1.004 121.553 120.500 0.082 0.000 2.566 280 R HA 0.454 4.794 4.340 0.000 0.000 0.271 280 R C -1.461 174.872 176.300 0.056 0.000 1.071 280 R CA -0.587 55.550 56.100 0.062 0.000 0.915 280 R CB 1.683 32.015 30.300 0.053 0.000 1.228 280 R HN 0.461 nan 8.270 nan 0.000 0.449 281 L N 3.897 125.147 121.223 0.046 0.000 2.307 281 L HA 0.527 4.867 4.340 0.000 0.000 0.282 281 L C -0.905 175.983 176.870 0.029 0.000 1.051 281 L CA -0.721 54.141 54.840 0.037 0.000 0.804 281 L CB 1.088 43.167 42.059 0.033 0.000 1.197 281 L HN 0.356 nan 8.230 nan 0.000 0.431 282 L N 4.680 125.917 121.223 0.024 0.000 2.323 282 L HA 0.586 4.926 4.340 0.000 0.000 0.265 282 L C -2.288 174.589 176.870 0.013 0.000 1.012 282 L CA -1.590 53.261 54.840 0.018 0.000 0.820 282 L CB 1.607 43.677 42.059 0.018 0.000 1.334 282 L HN 0.373 nan 8.230 nan 0.000 0.427 283 P HA 0.096 nan 4.420 nan 0.000 0.276 283 P C -0.992 176.313 177.300 0.009 0.000 1.264 283 P CA -0.280 62.824 63.100 0.006 0.000 0.769 283 P CB 0.720 32.422 31.700 0.003 0.000 0.840 284 K N 3.358 123.763 120.400 0.007 0.000 2.168 284 K HA 0.219 4.539 4.320 0.000 0.000 0.258 284 K C 1.463 178.069 176.600 0.009 0.000 1.010 284 K CA -0.630 55.662 56.287 0.009 0.000 0.929 284 K CB 0.508 33.010 32.500 0.004 0.000 0.998 284 K HN 0.257 nan 8.250 nan 0.000 0.479 285 I N 1.999 122.577 120.570 0.012 0.000 2.423 285 I HA -0.226 3.944 4.170 0.000 0.000 0.254 285 I C 1.567 177.688 176.117 0.006 0.000 1.151 285 I CA 1.491 62.798 61.300 0.012 0.000 1.421 285 I CB -0.197 37.812 38.000 0.016 0.000 1.079 285 I HN 0.887 nan 8.210 nan 0.000 0.431 286 G N -0.479 108.323 108.800 0.002 0.000 2.568 286 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 286 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 286 G C 1.277 176.176 174.900 -0.001 0.000 1.821 286 G CA 0.503 45.602 45.100 -0.000 0.000 0.904 286 G HN 0.345 nan 8.290 nan 0.000 0.566 287 G N -0.732 108.066 108.800 -0.003 0.000 3.284 287 G HA2 0.417 4.377 3.960 0.000 0.000 0.236 287 G HA3 0.417 4.377 3.960 0.000 0.000 0.236 287 G C 1.099 175.996 174.900 -0.005 0.000 1.158 287 G CA 0.670 45.768 45.100 -0.005 0.000 0.774 287 G HN 1.754 nan 8.290 nan 0.000 0.545 288 G N -0.194 108.604 108.800 -0.003 0.000 2.159 288 G HA2 -0.273 3.688 3.960 0.000 0.000 0.256 288 G HA3 -0.273 3.688 3.960 0.000 0.000 0.256 288 G C 0.484 175.384 174.900 -0.000 0.000 0.977 288 G CA 0.201 45.300 45.100 -0.002 0.000 0.652 288 G HN 0.574 nan 8.290 nan 0.000 0.531 289 R N 0.021 120.520 120.500 -0.002 0.000 2.790 289 R HA 0.633 4.973 4.340 0.000 0.000 0.274 289 R C -0.685 175.614 176.300 -0.002 0.000 1.334 289 R CA -0.171 55.928 56.100 -0.002 0.000 1.543 289 R CB 0.924 31.220 30.300 -0.007 0.000 1.154 289 R HN 0.177 nan 8.270 nan 0.000 0.601 290 V N 4.079 123.996 119.914 0.005 0.000 2.760 290 V HA 0.436 4.556 4.120 0.000 0.000 0.309 290 V C -1.169 174.939 176.094 0.023 0.000 1.077 290 V CA -1.032 61.274 62.300 0.009 0.000 0.910 290 V CB 2.228 34.056 31.823 0.008 0.000 1.008 290 V HN 0.488 nan 8.190 nan 0.000 0.424 291 L N 4.242 125.487 121.223 0.036 0.000 2.325 291 L HA 1.069 5.410 4.340 0.000 0.000 0.278 291 L C -0.198 176.742 176.870 0.116 0.000 1.023 291 L CA 0.102 54.983 54.840 0.067 0.000 0.811 291 L CB 1.708 43.802 42.059 0.059 0.000 1.249 291 L HN 0.714 nan 8.230 nan 0.000 0.431 292 A N 3.098 125.985 122.820 0.113 0.000 2.374 292 A HA 0.875 5.195 4.320 0.000 0.000 0.317 292 A C -1.467 176.207 177.584 0.150 0.000 1.094 292 A CA -0.413 51.668 52.037 0.073 0.000 0.765 292 A CB 1.038 20.037 19.000 -0.002 0.000 1.268 292 A HN 1.091 nan 8.150 nan 0.000 0.438 293 Y N -1.190 119.117 120.300 0.012 0.000 2.609 293 Y HA 0.784 5.334 4.550 0.000 0.000 0.336 293 Y C -0.794 175.112 175.900 0.010 0.000 1.129 293 Y CA -0.938 57.169 58.100 0.013 0.000 1.040 293 Y CB 1.185 39.650 38.460 0.009 0.000 1.310 293 Y HN 0.692 nan 8.280 nan 0.000 0.460 294 E N 2.193 122.501 120.200 0.180 0.000 2.199 294 E HA 0.649 4.999 4.350 0.000 0.000 0.269 294 E C -2.113 174.594 176.600 0.178 0.000 0.899 294 E CA -1.047 55.408 56.400 0.091 0.000 0.772 294 E CB 2.085 31.804 29.700 0.032 0.000 1.155 294 E HN 0.836 nan 8.360 nan 0.000 0.408 295 L N 5.503 126.811 121.223 0.142 0.000 2.406 295 L HA 0.448 4.789 4.340 0.000 0.000 0.272 295 L C -1.669 175.226 176.870 0.041 0.000 0.980 295 L CA -0.871 54.047 54.840 0.131 0.000 0.831 295 L CB 1.504 43.697 42.059 0.224 0.000 1.253 295 L HN 0.511 nan 8.230 nan 0.000 0.406 296 L N 6.653 127.885 121.223 0.015 0.000 2.415 296 L HA 0.591 4.932 4.340 0.000 0.000 0.268 296 L C -1.346 175.512 176.870 -0.020 0.000 0.984 296 L CA 0.055 54.888 54.840 -0.012 0.000 0.853 296 L CB 1.380 43.425 42.059 -0.023 0.000 1.215 296 L HN 0.423 nan 8.230 nan 0.000 0.419 297 I N 6.614 127.170 120.570 -0.023 0.000 2.359 297 I HA 0.399 4.569 4.170 0.000 0.000 0.284 297 I C -1.963 174.131 176.117 -0.038 0.000 1.018 297 I CA -1.694 59.584 61.300 -0.037 0.000 1.173 297 I CB 1.164 39.142 38.000 -0.037 0.000 1.326 297 I HN 0.482 nan 8.210 nan 0.000 0.462 298 P HA 0.032 nan 4.420 nan 0.000 0.262 298 P C -0.968 176.302 177.300 -0.049 0.000 1.199 298 P CA -0.021 63.052 63.100 -0.045 0.000 0.763 298 P CB 0.135 31.804 31.700 -0.053 0.000 0.790 299 N N 0.351 119.029 118.700 -0.037 0.000 2.485 299 N HA 0.170 4.910 4.740 0.000 0.000 0.280 299 N C 0.747 176.240 175.510 -0.028 0.000 1.205 299 N CA -0.738 52.292 53.050 -0.033 0.000 0.959 299 N CB -0.554 37.919 38.487 -0.023 0.000 1.206 299 N HN 0.152 nan 8.380 nan 0.000 0.545 300 T N -1.360 113.179 114.554 -0.025 0.000 2.751 300 T HA -0.260 4.091 4.350 0.000 0.000 0.268 300 T C 1.603 176.299 174.700 -0.006 0.000 1.045 300 T CA 1.905 63.996 62.100 -0.015 0.000 1.142 300 T CB -0.684 68.178 68.868 -0.009 0.000 0.851 300 T HN 0.701 nan 8.240 nan 0.000 0.474 301 A N 1.407 124.222 122.820 -0.007 0.000 1.843 301 A HA 0.164 4.484 4.320 0.000 0.000 0.213 301 A C 2.337 179.919 177.584 -0.003 0.000 1.202 301 A CA 0.966 53.001 52.037 -0.003 0.000 0.607 301 A CB -0.704 18.294 19.000 -0.003 0.000 0.847 301 A HN 0.497 nan 8.150 nan 0.000 0.445 302 I N -0.363 120.202 120.570 -0.009 0.000 2.335 302 I HA -0.291 3.879 4.170 0.000 0.000 0.251 302 I C 2.633 178.746 176.117 -0.008 0.000 1.129 302 I CA 0.905 62.199 61.300 -0.010 0.000 1.402 302 I CB -0.367 37.623 38.000 -0.018 0.000 1.069 302 I HN 0.245 nan 8.210 nan 0.000 0.424 303 R N 1.040 121.535 120.500 -0.007 0.000 2.112 303 R HA -0.217 4.123 4.340 0.000 0.000 0.242 303 R C 1.879 178.188 176.300 0.015 0.000 1.137 303 R CA 2.027 58.130 56.100 0.005 0.000 0.944 303 R CB -1.401 28.906 30.300 0.013 0.000 0.857 303 R HN 0.541 nan 8.270 nan 0.000 0.435 304 N N 0.325 119.033 118.700 0.014 0.000 2.223 304 N HA -0.096 4.644 4.740 0.000 0.000 0.185 304 N C 1.724 177.238 175.510 0.007 0.000 1.016 304 N CA 0.448 53.506 53.050 0.014 0.000 0.863 304 N CB 0.010 38.504 38.487 0.012 0.000 0.983 304 N HN 0.041 nan 8.380 nan 0.000 0.429 305 L N 0.962 122.187 121.223 0.003 0.000 1.994 305 L HA -0.109 4.231 4.340 0.000 0.000 0.208 305 L C 2.059 178.925 176.870 -0.005 0.000 1.071 305 L CA 1.542 56.382 54.840 0.001 0.000 0.745 305 L CB -1.027 41.033 42.059 0.002 0.000 0.892 305 L HN 0.263 nan 8.230 nan 0.000 0.431 306 I N -0.702 119.863 120.570 -0.009 0.000 2.394 306 I HA -0.276 3.895 4.170 0.000 0.000 0.251 306 I C 2.756 178.863 176.117 -0.016 0.000 1.136 306 I CA 0.782 62.070 61.300 -0.020 0.000 1.425 306 I CB -0.439 37.550 38.000 -0.020 0.000 1.079 306 I HN 0.254 nan 8.210 nan 0.000 0.425 307 R N 1.783 122.281 120.500 -0.004 0.000 2.083 307 R HA -0.176 4.164 4.340 0.000 0.000 0.237 307 R C 1.297 177.592 176.300 -0.008 0.000 1.137 307 R CA 1.662 57.761 56.100 -0.002 0.000 0.951 307 R CB -0.054 30.251 30.300 0.008 0.000 0.851 307 R HN 0.395 nan 8.270 nan 0.000 0.434 308 E N -0.102 120.095 120.200 -0.005 0.000 2.349 308 E HA 0.012 4.362 4.350 0.000 0.000 0.201 308 E C -0.193 176.404 176.600 -0.005 0.000 1.087 308 E CA 0.043 56.440 56.400 -0.004 0.000 1.128 308 E CB 0.221 29.921 29.700 -0.000 0.000 1.188 308 E HN 0.387 nan 8.360 nan 0.000 0.445 309 N N 1.431 120.123 118.700 -0.013 0.000 2.946 309 N HA -0.272 4.468 4.740 0.000 0.000 0.228 309 N C -0.266 175.234 175.510 -0.017 0.000 0.873 309 N CA 1.332 54.372 53.050 -0.017 0.000 1.029 309 N CB -0.921 37.566 38.487 -0.001 0.000 1.047 309 N HN 0.109 nan 8.380 nan 0.000 0.612 310 K N 1.102 121.498 120.400 -0.007 0.000 2.165 310 K HA 0.117 4.437 4.320 0.000 0.000 0.270 310 K C 1.182 177.782 176.600 -0.000 0.000 1.091 310 K CA -0.045 56.244 56.287 0.003 0.000 1.019 310 K CB -0.023 32.482 32.500 0.008 0.000 1.101 310 K HN 0.299 nan 8.250 nan 0.000 0.397 311 L N 2.169 123.391 121.223 -0.001 0.000 2.187 311 L HA -0.114 4.226 4.340 0.000 0.000 0.197 311 L C 1.937 178.839 176.870 0.054 0.000 1.090 311 L CA 0.151 54.988 54.840 -0.006 0.000 0.781 311 L CB -0.435 41.578 42.059 -0.077 0.000 0.956 311 L HN 0.536 nan 8.230 nan 0.000 0.463 312 Q N -0.100 119.744 119.800 0.074 0.000 2.561 312 Q HA -0.180 4.160 4.340 0.000 0.000 0.217 312 Q C 1.644 177.709 176.000 0.108 0.000 0.980 312 Q CA 1.030 56.898 55.803 0.109 0.000 0.927 312 Q CB -0.815 27.948 28.738 0.041 0.000 0.980 312 Q HN 0.419 nan 8.270 nan 0.000 0.525 313 Q N 0.106 119.947 119.800 0.070 0.000 2.297 313 Q HA 0.011 4.351 4.340 0.000 0.000 0.204 313 Q C 1.670 177.704 176.000 0.057 0.000 0.962 313 Q CA 1.022 56.859 55.803 0.055 0.000 0.879 313 Q CB 0.349 29.107 28.738 0.032 0.000 0.947 313 Q HN 0.442 nan 8.270 nan 0.000 0.462 314 V N -0.562 119.389 119.914 0.062 0.000 2.649 314 V HA -0.189 3.931 4.120 0.000 0.000 0.248 314 V C 1.826 177.952 176.094 0.053 0.000 1.054 314 V CA 1.062 63.386 62.300 0.041 0.000 1.073 314 V CB -0.747 31.088 31.823 0.020 0.000 0.699 314 V HN 0.274 nan 8.190 nan 0.000 0.463 315 Y N 1.390 121.692 120.300 0.003 0.000 2.181 315 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 315 Y C 2.882 178.785 175.900 0.005 0.000 1.146 315 Y CA 1.963 60.067 58.100 0.007 0.000 1.164 315 Y CB -0.069 38.398 38.460 0.012 0.000 0.982 315 Y HN 0.188 nan 8.280 nan 0.000 0.515 316 S N 0.123 115.943 115.700 0.201 0.000 2.365 316 S HA -0.164 4.306 4.470 0.000 0.000 0.225 316 S C 0.899 175.529 174.600 0.051 0.000 1.039 316 S CA 0.709 58.977 58.200 0.114 0.000 1.033 316 S CB -0.431 62.814 63.200 0.076 0.000 0.887 316 S HN 0.122 nan 8.310 nan 0.000 0.447 332 Q N 0.454 120.265 119.800 0.018 0.000 2.152 332 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 332 Q C 0.202 176.212 176.000 0.016 0.000 0.985 332 Q CA 1.842 57.667 55.803 0.037 0.000 0.863 332 Q CB -0.076 28.659 28.738 -0.004 0.000 0.904 332 Q HN 0.338 nan 8.270 nan 0.000 0.422 333 T N 0.149 114.645 114.554 -0.097 0.000 3.272 333 T HA 0.162 4.512 4.350 0.000 0.000 0.250 333 T C 1.075 175.706 174.700 -0.115 0.000 1.082 333 T CA 0.101 62.080 62.100 -0.202 0.000 0.968 333 T CB 0.160 68.698 68.868 -0.549 0.000 1.015 333 T HN 0.170 nan 8.240 nan 0.000 0.563 334 L N -1.330 119.888 121.223 -0.009 0.000 2.467 334 L HA 0.290 4.630 4.340 0.000 0.000 0.213 334 L C 2.034 178.977 176.870 0.121 0.000 1.053 334 L CA 0.161 55.026 54.840 0.041 0.000 0.847 334 L CB -0.371 41.716 42.059 0.046 0.000 1.075 334 L HN 0.198 nan 8.230 nan 0.000 0.479 335 Y N 1.663 121.987 120.300 0.040 0.000 2.114 335 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 335 Y C 2.575 178.498 175.900 0.039 0.000 1.143 335 Y CA 1.834 59.980 58.100 0.078 0.000 1.135 335 Y CB 0.089 38.577 38.460 0.048 0.000 0.980 335 Y HN -0.028 nan 8.280 nan 0.000 0.499 336 K N -0.347 119.969 120.400 -0.141 0.000 2.442 336 K HA -0.129 4.191 4.320 0.000 0.000 0.198 336 K C 1.305 177.797 176.600 -0.180 0.000 1.044 336 K CA 1.032 57.180 56.287 -0.232 0.000 0.948 336 K CB -0.052 32.402 32.500 -0.077 0.000 0.762 336 K HN 0.375 nan 8.250 nan 0.000 0.472 337 L N -0.662 120.498 121.223 -0.105 0.000 2.362 337 L HA 0.024 4.364 4.340 0.000 0.000 0.204 337 L C 1.966 178.824 176.870 -0.020 0.000 1.060 337 L CA 0.860 55.669 54.840 -0.052 0.000 0.827 337 L CB -0.474 41.576 42.059 -0.015 0.000 1.027 337 L HN 0.185 nan 8.230 nan 0.000 0.474 338 Y N 1.218 121.457 120.300 -0.103 0.000 2.243 338 Y HA -0.222 4.328 4.550 0.000 0.000 0.293 338 Y C 2.416 178.251 175.900 -0.110 0.000 1.124 338 Y CA 1.735 59.789 58.100 -0.077 0.000 1.159 338 Y CB -0.056 38.385 38.460 -0.031 0.000 1.008 338 Y HN 0.185 nan 8.280 nan 0.000 0.527 339 K N 0.293 120.333 120.400 -0.601 0.000 2.360 339 K HA -0.229 4.091 4.320 0.000 0.000 0.201 339 K C 1.773 178.124 176.600 -0.416 0.000 1.046 339 K CA 1.955 57.853 56.287 -0.650 0.000 0.940 339 K CB -0.252 31.837 32.500 -0.685 0.000 0.748 339 K HN 0.484 nan 8.250 nan 0.000 0.465 340 Q N 0.187 119.807 119.800 -0.300 0.000 2.319 340 Q HA 0.099 4.439 4.340 0.000 0.000 0.202 340 Q C -0.188 175.725 176.000 -0.146 0.000 0.896 340 Q CA 0.388 56.077 55.803 -0.189 0.000 0.942 340 Q CB 0.543 29.198 28.738 -0.138 0.000 1.083 340 Q HN 0.611 nan 8.270 nan 0.000 0.510 341 G N 1.187 109.887 108.800 -0.168 0.000 2.368 341 G HA2 -0.219 3.741 3.960 0.000 0.000 0.290 341 G HA3 -0.219 3.741 3.960 0.000 0.000 0.290 341 G C -0.018 174.868 174.900 -0.024 0.000 1.098 341 G CA 0.220 45.267 45.100 -0.088 0.000 1.073 341 G HN 0.341 nan 8.290 nan 0.000 0.511 342 L N -0.751 120.475 121.223 0.005 0.000 2.766 342 L HA 0.472 4.813 4.340 0.000 0.000 0.241 342 L C 1.237 178.134 176.870 0.045 0.000 1.080 342 L CA 0.596 55.446 54.840 0.016 0.000 0.909 342 L CB 0.293 42.352 42.059 -0.001 0.000 1.277 342 L HN 0.604 nan 8.230 nan 0.000 0.510 343 I N -3.156 117.467 120.570 0.088 0.000 2.608 343 I HA 0.585 4.755 4.170 0.000 0.000 0.295 343 I C 0.095 176.289 176.117 0.129 0.000 1.049 343 I CA -0.750 60.601 61.300 0.086 0.000 1.063 343 I CB 1.852 39.891 38.000 0.064 0.000 1.248 343 I HN -0.077 nan 8.210 nan 0.000 0.424 344 T N 1.676 116.258 114.554 0.048 0.000 2.918 344 T HA 0.180 4.531 4.350 0.000 0.000 0.302 344 T C 0.822 175.415 174.700 -0.179 0.000 1.045 344 T CA -0.587 61.509 62.100 -0.007 0.000 1.114 344 T CB 1.414 70.274 68.868 -0.014 0.000 0.965 344 T HN 0.751 nan 8.240 nan 0.000 0.540 345 L N 0.182 121.185 121.223 -0.367 0.000 2.551 345 L HA 0.023 4.363 4.340 0.000 0.000 0.230 345 L C 2.052 178.765 176.870 -0.262 0.000 1.163 345 L CA 1.626 56.130 54.840 -0.559 0.000 0.826 345 L CB -0.342 41.418 42.059 -0.498 0.000 0.943 345 L HN 0.818 nan 8.230 nan 0.000 0.452 346 E N -1.647 118.460 120.200 -0.155 0.000 2.453 346 E HA -0.014 4.337 4.350 0.000 0.000 0.211 346 E C 1.465 178.029 176.600 -0.060 0.000 0.897 346 E CA 0.262 56.608 56.400 -0.089 0.000 1.063 346 E CB 0.189 29.853 29.700 -0.061 0.000 1.080 346 E HN 0.362 nan 8.360 nan 0.000 0.512 347 D N 0.307 120.674 120.400 -0.055 0.000 2.194 347 D HA 0.062 4.703 4.640 0.000 0.000 0.204 347 D C 0.655 176.938 176.300 -0.029 0.000 0.964 347 D CA 0.783 54.765 54.000 -0.030 0.000 0.846 347 D CB 0.109 40.899 40.800 -0.016 0.000 0.962 347 D HN 0.207 nan 8.370 nan 0.000 0.490 351 A N 0.872 123.695 122.820 0.005 0.000 2.132 351 A HA 0.199 4.519 4.320 0.000 0.000 0.213 351 A C 1.192 178.788 177.584 0.021 0.000 1.154 351 A CA 0.712 52.758 52.037 0.015 0.000 0.753 351 A CB 0.155 19.165 19.000 0.017 0.000 0.826 351 A HN 0.096 nan 8.150 nan 0.000 0.469 352 S N 0.694 116.404 115.700 0.017 0.000 2.488 352 S HA 0.305 4.776 4.470 0.000 0.000 0.278 352 S C -1.031 173.586 174.600 0.029 0.000 1.259 352 S CA -1.230 56.986 58.200 0.025 0.000 1.061 352 S CB 0.550 63.763 63.200 0.020 0.000 0.910 352 S HN 0.189 nan 8.310 nan 0.000 0.491 353 P HA -0.120 nan 4.420 nan 0.000 0.216 353 P C -0.201 177.116 177.300 0.028 0.000 1.167 353 P CA 1.319 64.446 63.100 0.045 0.000 0.914 353 P CB 0.070 31.817 31.700 0.078 0.000 0.793 354 D N -2.702 117.719 120.400 0.035 0.000 2.414 354 D HA 0.184 4.825 4.640 0.000 0.000 0.232 354 D C -1.849 174.458 176.300 0.012 0.000 1.070 354 D CA -2.371 51.637 54.000 0.013 0.000 0.839 354 D CB 0.846 41.646 40.800 -0.001 0.000 1.079 354 D HN -0.117 nan 8.370 nan 0.000 0.521 355 P HA -0.149 nan 4.420 nan 0.000 0.216 355 P C 1.153 178.451 177.300 -0.004 0.000 1.150 355 P CA 1.031 64.129 63.100 -0.003 0.000 0.837 355 P CB 0.377 32.072 31.700 -0.008 0.000 0.786 356 K N -0.190 120.206 120.400 -0.006 0.000 2.063 356 K HA -0.203 4.117 4.320 0.000 0.000 0.208 356 K C 1.931 178.529 176.600 -0.004 0.000 1.048 356 K CA 1.408 57.690 56.287 -0.008 0.000 0.928 356 K CB -0.303 32.188 32.500 -0.015 0.000 0.713 356 K HN 0.174 nan 8.250 nan 0.000 0.442 357 E N 0.061 120.265 120.200 0.007 0.000 2.512 357 E HA -0.044 4.307 4.350 0.000 0.000 0.195 357 E C -0.138 176.461 176.600 -0.002 0.000 1.083 357 E CA -0.019 56.390 56.400 0.014 0.000 0.873 357 E CB 0.318 30.050 29.700 0.054 0.000 0.897 357 E HN -0.013 nan 8.360 nan 0.000 0.514 358 L N -0.983 120.239 121.223 -0.003 0.000 2.311 358 L HA 0.176 4.516 4.340 0.000 0.000 0.245 358 L C 0.692 177.559 176.870 -0.006 0.000 1.181 358 L CA 0.245 55.081 54.840 -0.006 0.000 1.167 358 L CB 1.175 43.252 42.059 0.029 0.000 1.646 358 L HN 0.104 nan 8.230 nan 0.000 0.491 359 E N -0.061 120.149 120.200 0.016 0.000 5.006 359 E HA -0.363 3.987 4.350 0.000 0.000 0.214 359 E C 0.556 177.163 176.600 0.012 0.000 0.970 359 E CA 1.631 58.043 56.400 0.020 0.000 1.705 359 E CB -0.918 28.783 29.700 0.001 0.000 1.789 359 E HN 0.554 nan 8.360 nan 0.000 0.384 360 R N 0.000 120.491 120.500 -0.014 0.000 2.786 360 R HA 0.000 4.340 4.340 0.000 0.000 0.208 360 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 360 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535