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 1s4d_1_A DATA FIRST_RESID 6 DATA SEQUENCE FAGLPALEKG SVWLVGAGPG DPGLLTLHAA NALRQADVIV HDALVNEDCL DATA SEQUENCE KLARPGAVLE FAGKRGXXPS PKQRDISLRL VELARAGNRV LRLKGGDPFV DATA SEQUENCE FGRGGEEALT LVEHQVPFRI VPGITAGIGG LAYAGIPVTH REVNHAVTFL DATA SEQUENCE TGHXXXXXXX DRINWQGIAS GSPVIVMYMA MKHIGAITAN LIAGGRSPDE DATA SEQUENCE PVAFVCNAAT PQQAVLETTL ARAEADVAAA GLEPPAIVVV GEVVRLRAAL DATA SEQUENCE DWIGALDGRK LAADP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.799 175.800 -0.002 0.000 0.967 6 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 6 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 7 A N 1.276 124.180 122.820 0.140 0.000 2.517 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 7 A C -0.157 177.467 177.584 0.066 0.000 1.225 7 A CA -0.021 52.074 52.037 0.098 0.000 0.883 7 A CB -0.065 18.981 19.000 0.077 0.000 1.459 7 A HN 0.908 nan 8.150 nan 0.000 0.437 8 G N 2.327 111.173 108.800 0.076 0.000 4.190 8 G HA2 0.577 4.537 3.960 -0.000 0.000 0.328 8 G HA3 0.577 4.537 3.960 -0.000 0.000 0.328 8 G C -0.160 174.789 174.900 0.081 0.000 1.364 8 G CA -0.200 44.936 45.100 0.061 0.000 1.259 8 G HN 1.156 nan 8.290 nan 0.000 0.525 9 L N -1.371 119.916 121.223 0.108 0.000 2.283 9 L HA 0.821 5.161 4.340 -0.000 0.000 0.259 9 L C -2.553 174.438 176.870 0.202 0.000 1.027 9 L CA -2.664 52.274 54.840 0.163 0.000 0.828 9 L CB 0.698 42.870 42.059 0.188 0.000 1.380 9 L HN -0.106 nan 8.230 nan 0.000 0.425 10 P HA 0.263 nan 4.420 nan 0.000 0.269 10 P C -0.722 176.784 177.300 0.343 0.000 1.209 10 P CA -0.113 63.133 63.100 0.243 0.000 0.776 10 P CB 0.699 32.501 31.700 0.170 0.000 0.876 11 A N 2.976 125.934 122.820 0.231 0.000 2.354 11 A HA 0.293 4.613 4.320 -0.000 0.000 0.269 11 A C -0.079 177.577 177.584 0.121 0.000 1.109 11 A CA -0.628 51.484 52.037 0.124 0.000 0.800 11 A CB -0.056 18.978 19.000 0.057 0.000 1.045 11 A HN 0.684 nan 8.150 nan 0.000 0.489 12 L N 2.858 123.930 121.223 -0.252 0.000 2.385 12 L HA 0.157 4.497 4.340 -0.000 0.000 0.281 12 L C 0.515 177.265 176.870 -0.199 0.000 1.106 12 L CA -0.223 54.283 54.840 -0.556 0.000 0.856 12 L CB 0.120 41.556 42.059 -1.039 0.000 1.186 12 L HN 0.808 nan 8.230 nan 0.000 0.453 13 E N 4.603 124.793 120.200 -0.017 0.000 4.367 13 E HA 0.364 4.714 4.350 -0.000 0.000 0.345 13 E C -0.559 176.037 176.600 -0.006 0.000 1.312 13 E CA -0.436 55.974 56.400 0.016 0.000 2.005 13 E CB 0.754 30.499 29.700 0.076 0.000 1.642 13 E HN 0.517 nan 8.360 nan 0.000 0.783 14 K N -1.691 118.721 120.400 0.019 0.000 2.433 14 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 14 K C 0.300 176.921 176.600 0.036 0.000 1.015 14 K CA -0.259 56.036 56.287 0.014 0.000 0.860 14 K CB 1.712 34.215 32.500 0.004 0.000 1.359 14 K HN 0.632 nan 8.250 nan 0.000 0.452 15 G N 0.887 109.706 108.800 0.032 0.000 2.256 15 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.279 15 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.279 15 G C -0.001 174.943 174.900 0.073 0.000 0.998 15 G CA 1.369 46.497 45.100 0.046 0.000 0.720 15 G HN 0.593 nan 8.290 nan 0.000 0.521 16 S N -1.717 114.031 115.700 0.080 0.000 2.568 16 S HA 0.829 5.299 4.470 -0.000 0.000 0.302 16 S C -0.586 174.106 174.600 0.153 0.000 1.082 16 S CA -0.403 57.882 58.200 0.142 0.000 1.009 16 S CB 3.250 66.561 63.200 0.185 0.000 1.069 16 S HN 0.897 nan 8.310 nan 0.000 0.500 17 V N 1.855 121.921 119.914 0.253 0.000 2.638 17 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 17 V C -1.371 175.009 176.094 0.477 0.000 1.052 17 V CA -0.659 61.793 62.300 0.253 0.000 0.885 17 V CB 1.551 33.473 31.823 0.166 0.000 0.999 17 V HN 0.952 nan 8.190 nan 0.000 0.424 18 W N 4.435 125.764 121.300 0.048 0.000 2.433 18 W HA 0.653 5.313 4.660 -0.000 0.000 0.315 18 W C -0.698 175.831 176.519 0.017 0.000 1.087 18 W CA -1.447 55.920 57.345 0.037 0.000 1.205 18 W CB 1.176 30.636 29.460 -0.001 0.000 1.288 18 W HN 0.223 nan 8.180 nan 0.000 0.504 19 L N 4.493 125.826 121.223 0.183 0.000 2.261 19 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 19 L C -0.123 176.753 176.870 0.009 0.000 1.059 19 L CA -0.858 54.014 54.840 0.052 0.000 0.816 19 L CB 0.287 42.320 42.059 -0.042 0.000 1.191 19 L HN 0.045 nan 8.230 nan 0.000 0.431 20 V N 2.434 122.377 119.914 0.048 0.000 2.448 20 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 20 V C 0.663 176.769 176.094 0.020 0.000 1.025 20 V CA -0.908 61.426 62.300 0.057 0.000 0.859 20 V CB 1.770 33.680 31.823 0.144 0.000 0.988 20 V HN 0.821 nan 8.190 nan 0.000 0.431 21 G N 2.695 111.492 108.800 -0.005 0.000 2.358 21 G HA2 0.462 4.422 3.960 -0.000 0.000 0.273 21 G HA3 0.462 4.422 3.960 -0.000 0.000 0.273 21 G C 0.730 175.647 174.900 0.029 0.000 1.215 21 G CA 0.300 45.399 45.100 -0.003 0.000 0.910 21 G HN 1.070 nan 8.290 nan 0.000 0.467 22 A N 2.122 124.963 122.820 0.036 0.000 2.251 22 A HA 0.583 4.903 4.320 -0.000 0.000 0.209 22 A C 1.663 179.267 177.584 0.033 0.000 1.187 22 A CA 1.141 53.203 52.037 0.042 0.000 0.823 22 A CB -0.722 18.308 19.000 0.050 0.000 0.846 22 A HN 2.401 nan 8.150 nan 0.000 0.486 23 G N -0.303 108.515 108.800 0.029 0.000 2.782 23 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 23 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 23 G C -1.425 173.484 174.900 0.015 0.000 1.372 23 G CA -0.120 44.992 45.100 0.020 0.000 0.862 23 G HN 0.190 nan 8.290 nan 0.000 0.547 24 P HA 0.189 nan 4.420 nan 0.000 0.236 24 P C 1.289 178.569 177.300 -0.034 0.000 1.177 24 P CA 2.410 65.498 63.100 -0.019 0.000 0.773 24 P CB 0.447 32.110 31.700 -0.062 0.000 0.878 25 G N -0.480 108.293 108.800 -0.044 0.000 4.455 25 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.182 25 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.182 25 G C -0.593 174.291 174.900 -0.027 0.000 1.631 25 G CA -0.134 44.948 45.100 -0.030 0.000 0.878 25 G HN 0.308 nan 8.290 nan 0.000 0.295 26 D N 4.317 124.678 120.400 -0.066 0.000 2.570 26 D HA 0.319 4.959 4.640 -0.000 0.000 0.243 26 D C -1.798 174.514 176.300 0.020 0.000 1.171 26 D CA -0.690 53.303 54.000 -0.010 0.000 0.879 26 D CB 1.043 41.832 40.800 -0.018 0.000 1.143 26 D HN 0.187 nan 8.370 nan 0.000 0.511 27 P HA 0.255 nan 4.420 nan 0.000 0.274 27 P C 0.899 178.232 177.300 0.055 0.000 1.237 27 P CA 0.128 63.251 63.100 0.039 0.000 0.793 27 P CB 0.901 32.622 31.700 0.035 0.000 0.977 28 G N 0.586 109.417 108.800 0.053 0.000 2.253 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 28 G C 0.755 175.701 174.900 0.076 0.000 0.998 28 G CA 0.252 45.390 45.100 0.063 0.000 0.621 28 G HN 0.491 nan 8.290 nan 0.000 0.524 29 L N 0.951 122.219 121.223 0.075 0.000 2.599 29 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 29 L C 1.351 178.250 176.870 0.049 0.000 1.141 29 L CA -0.144 54.737 54.840 0.067 0.000 0.877 29 L CB -0.176 41.908 42.059 0.043 0.000 1.009 29 L HN 0.240 nan 8.230 nan 0.000 0.447 30 L N 0.264 121.515 121.223 0.047 0.000 2.461 30 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 30 L C 1.037 177.937 176.870 0.050 0.000 1.197 30 L CA -0.117 54.753 54.840 0.049 0.000 0.836 30 L CB 0.597 42.687 42.059 0.051 0.000 1.105 30 L HN 0.170 nan 8.230 nan 0.000 0.477 31 T N -0.645 113.944 114.554 0.059 0.000 2.882 31 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 31 T C 1.316 176.052 174.700 0.060 0.000 1.014 31 T CA -0.808 61.324 62.100 0.054 0.000 1.049 31 T CB 0.944 69.857 68.868 0.074 0.000 1.001 31 T HN 0.453 nan 8.240 nan 0.000 0.525 32 L N 0.193 121.424 121.223 0.012 0.000 2.083 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 32 L C 2.765 179.677 176.870 0.070 0.000 1.083 32 L CA 1.590 56.433 54.840 0.006 0.000 0.752 32 L CB -0.800 41.221 42.059 -0.062 0.000 0.899 32 L HN 0.856 nan 8.230 nan 0.000 0.433 33 H N -0.669 118.455 119.070 0.090 0.000 2.352 33 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 33 H C 2.329 177.785 175.328 0.212 0.000 1.097 33 H CA 1.061 57.202 56.048 0.154 0.000 1.311 33 H CB 0.090 29.900 29.762 0.080 0.000 1.377 33 H HN 0.406 nan 8.280 nan 0.000 0.504 34 A N 0.901 123.881 122.820 0.266 0.000 1.877 34 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 34 A C 2.534 180.201 177.584 0.138 0.000 1.186 34 A CA 1.435 53.587 52.037 0.192 0.000 0.620 34 A CB -1.009 18.067 19.000 0.125 0.000 0.822 34 A HN 0.484 nan 8.150 nan 0.000 0.443 35 A N 0.117 123.003 122.820 0.110 0.000 1.877 35 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 35 A C 1.984 179.609 177.584 0.067 0.000 1.186 35 A CA 2.189 54.269 52.037 0.072 0.000 0.620 35 A CB -0.824 18.211 19.000 0.059 0.000 0.822 35 A HN 0.601 nan 8.150 nan 0.000 0.443 36 N N -0.004 118.757 118.700 0.101 0.000 2.069 36 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 36 N C 1.773 177.294 175.510 0.017 0.000 1.031 36 N CA 1.940 55.042 53.050 0.087 0.000 0.852 36 N CB -0.343 38.239 38.487 0.160 0.000 1.018 36 N HN 0.393 nan 8.380 nan 0.000 0.423 37 A N 0.114 122.958 122.820 0.039 0.000 1.877 37 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 37 A C 2.006 179.520 177.584 -0.116 0.000 1.186 37 A CA 1.000 52.943 52.037 -0.157 0.000 0.620 37 A CB -0.830 18.171 19.000 0.001 0.000 0.822 37 A HN 0.300 nan 8.150 nan 0.000 0.443 38 L N -0.295 120.913 121.223 -0.024 0.000 2.079 38 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 38 L C 2.555 179.401 176.870 -0.039 0.000 1.081 38 L CA 1.671 56.497 54.840 -0.023 0.000 0.752 38 L CB -0.991 41.072 42.059 0.006 0.000 0.896 38 L HN 0.365 nan 8.230 nan 0.000 0.433 39 R N 0.077 120.557 120.500 -0.033 0.000 2.115 39 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 39 R C 1.789 178.053 176.300 -0.060 0.000 1.111 39 R CA 1.463 57.542 56.100 -0.034 0.000 0.976 39 R CB 0.092 30.382 30.300 -0.016 0.000 0.870 39 R HN 0.709 nan 8.270 nan 0.000 0.445 40 Q N -1.518 118.221 119.800 -0.102 0.000 2.246 40 Q HA 0.327 4.667 4.340 -0.000 0.000 0.222 40 Q C 0.147 176.056 176.000 -0.150 0.000 0.851 40 Q CA -0.087 55.641 55.803 -0.125 0.000 0.945 40 Q CB 0.460 29.113 28.738 -0.141 0.000 1.122 40 Q HN 0.043 nan 8.270 nan 0.000 0.508 41 A N 1.724 124.450 122.820 -0.157 0.000 2.498 41 A HA 0.014 4.333 4.320 -0.000 0.000 0.239 41 A C 0.218 177.749 177.584 -0.089 0.000 1.068 41 A CA 0.047 51.998 52.037 -0.144 0.000 0.766 41 A CB 0.287 19.216 19.000 -0.118 0.000 1.003 41 A HN 0.196 nan 8.150 nan 0.000 0.497 42 D N 0.240 120.593 120.400 -0.077 0.000 2.162 42 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 42 D C 0.340 176.622 176.300 -0.030 0.000 0.967 42 D CA 1.469 55.441 54.000 -0.047 0.000 0.840 42 D CB 0.257 41.032 40.800 -0.040 0.000 0.972 42 D HN 0.290 nan 8.370 nan 0.000 0.482 43 V N 0.860 120.757 119.914 -0.029 0.000 2.686 43 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 43 V C -1.527 174.569 176.094 0.003 0.000 1.065 43 V CA -0.745 61.552 62.300 -0.005 0.000 0.894 43 V CB 2.046 33.870 31.823 0.002 0.000 1.004 43 V HN -0.132 nan 8.190 nan 0.000 0.424 44 I N 6.809 127.397 120.570 0.030 0.000 2.382 44 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 44 I C -0.558 175.633 176.117 0.123 0.000 1.002 44 I CA -0.779 60.554 61.300 0.056 0.000 1.135 44 I CB 1.973 39.994 38.000 0.036 0.000 1.288 44 I HN 0.320 nan 8.210 nan 0.000 0.448 45 V N 6.549 126.522 119.914 0.097 0.000 2.304 45 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 45 V C 0.103 176.248 176.094 0.085 0.000 1.036 45 V CA -0.535 61.811 62.300 0.077 0.000 0.840 45 V CB 0.135 31.965 31.823 0.012 0.000 1.036 45 V HN 0.672 nan 8.190 nan 0.000 0.466 46 H N 2.182 121.247 119.070 -0.008 0.000 2.676 46 H HA 0.651 5.207 4.556 -0.000 0.000 0.352 46 H C -1.200 174.079 175.328 -0.080 0.000 1.193 46 H CA -1.147 54.897 56.048 -0.006 0.000 1.243 46 H CB 1.930 31.723 29.762 0.051 0.000 1.751 46 H HN 0.421 nan 8.280 nan 0.000 0.567 47 D N -0.021 120.337 120.400 -0.070 0.000 2.478 47 D HA 0.285 4.925 4.640 -0.000 0.000 0.263 47 D C 0.242 176.545 176.300 0.006 0.000 1.153 47 D CA -0.479 53.412 54.000 -0.182 0.000 1.038 47 D CB 0.616 41.383 40.800 -0.056 0.000 1.120 47 D HN 0.747 nan 8.370 nan 0.000 0.564 48 A N 0.864 123.698 122.820 0.024 0.000 2.421 48 A HA -0.067 4.253 4.320 -0.000 0.000 0.301 48 A C 0.201 177.886 177.584 0.169 0.000 1.184 48 A CA 0.655 52.807 52.037 0.190 0.000 1.151 48 A CB -1.359 17.708 19.000 0.112 0.000 0.849 48 A HN 0.354 nan 8.150 nan 0.000 0.489 49 L N 3.204 124.563 121.223 0.227 0.000 2.289 49 L HA 0.199 4.539 4.340 -0.000 0.000 0.285 49 L C 1.417 178.355 176.870 0.113 0.000 1.049 49 L CA -0.830 54.108 54.840 0.163 0.000 0.804 49 L CB 1.597 43.762 42.059 0.177 0.000 1.195 49 L HN 0.488 nan 8.230 nan 0.000 0.428 50 V N 1.690 121.652 119.914 0.080 0.000 2.358 50 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 50 V C 0.619 176.739 176.094 0.044 0.000 1.047 50 V CA 1.288 63.621 62.300 0.055 0.000 1.035 50 V CB -0.617 31.229 31.823 0.038 0.000 0.658 50 V HN 0.741 nan 8.190 nan 0.000 0.452 51 N N -0.019 118.705 118.700 0.040 0.000 2.417 51 N HA 0.264 5.004 4.740 -0.000 0.000 0.274 51 N C 0.086 175.617 175.510 0.035 0.000 0.987 51 N CA -0.198 52.871 53.050 0.032 0.000 0.912 51 N CB 1.272 39.773 38.487 0.022 0.000 1.177 51 N HN 0.226 nan 8.380 nan 0.000 0.490 52 E N 0.926 121.143 120.200 0.030 0.000 2.301 52 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 52 E C -0.245 176.351 176.600 -0.007 0.000 1.171 52 E CA 0.181 56.587 56.400 0.010 0.000 1.142 52 E CB 0.279 29.986 29.700 0.013 0.000 1.218 52 E HN 0.555 nan 8.360 nan 0.000 0.448 53 D N -0.870 119.532 120.400 0.003 0.000 2.323 53 D HA -0.069 4.571 4.640 -0.000 0.000 0.218 53 D C 1.983 178.283 176.300 -0.001 0.000 0.973 53 D CA 0.407 54.409 54.000 0.003 0.000 0.890 53 D CB 0.114 40.922 40.800 0.014 0.000 1.011 53 D HN 0.365 nan 8.370 nan 0.000 0.499 54 C N 0.118 119.419 119.300 0.002 0.000 2.437 54 C HA 0.151 4.611 4.460 -0.000 0.000 0.283 54 C C 2.414 177.397 174.990 -0.013 0.000 1.424 54 C CA -0.172 58.848 59.018 0.004 0.000 1.782 54 C CB -1.566 26.182 27.740 0.014 0.000 1.833 54 C HN 0.218 nan 8.230 nan 0.000 0.532 55 L N 0.365 121.566 121.223 -0.037 0.000 2.376 55 L HA -0.024 4.316 4.340 -0.000 0.000 0.219 55 L C 2.521 179.365 176.870 -0.043 0.000 1.133 55 L CA 0.896 55.698 54.840 -0.063 0.000 0.816 55 L CB -0.555 41.429 42.059 -0.124 0.000 0.933 55 L HN 0.178 nan 8.230 nan 0.000 0.449 56 K N 0.132 120.516 120.400 -0.026 0.000 2.360 56 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 56 K C 1.772 178.366 176.600 -0.011 0.000 1.046 56 K CA 0.830 57.107 56.287 -0.016 0.000 0.945 56 K CB -0.212 32.283 32.500 -0.008 0.000 0.750 56 K HN 0.148 nan 8.250 nan 0.000 0.464 57 L N 0.243 121.460 121.223 -0.010 0.000 2.418 57 L HA 0.137 4.477 4.340 -0.000 0.000 0.218 57 L C 0.528 177.390 176.870 -0.013 0.000 1.125 57 L CA 0.275 55.112 54.840 -0.005 0.000 0.835 57 L CB -1.003 41.057 42.059 0.003 0.000 0.953 57 L HN -0.065 nan 8.230 nan 0.000 0.454 58 A N 0.499 123.306 122.820 -0.021 0.000 2.531 58 A HA 0.201 4.521 4.320 -0.000 0.000 0.236 58 A C 0.653 178.223 177.584 -0.023 0.000 1.062 58 A CA -0.256 51.765 52.037 -0.026 0.000 0.760 58 A CB -0.162 18.819 19.000 -0.032 0.000 0.995 58 A HN 0.480 nan 8.150 nan 0.000 0.501 59 R N 2.616 123.100 120.500 -0.028 0.000 2.694 59 R HA 0.295 4.634 4.340 -0.000 0.000 0.268 59 R C -2.352 173.935 176.300 -0.020 0.000 1.061 59 R CA -0.890 55.196 56.100 -0.025 0.000 1.133 59 R CB -0.443 29.838 30.300 -0.032 0.000 1.020 59 R HN 0.448 nan 8.270 nan 0.000 0.475 60 P HA -0.118 nan 4.420 nan 0.000 0.241 60 P C 0.047 177.339 177.300 -0.013 0.000 1.093 60 P CA 1.401 64.493 63.100 -0.013 0.000 0.843 60 P CB -0.520 31.173 31.700 -0.012 0.000 0.760 61 G N 3.535 112.328 108.800 -0.012 0.000 2.816 61 G HA2 0.108 4.068 3.960 -0.000 0.000 0.341 61 G HA3 0.108 4.068 3.960 -0.000 0.000 0.341 61 G C 0.295 175.190 174.900 -0.009 0.000 0.171 61 G CA 0.306 45.400 45.100 -0.010 0.000 1.218 61 G HN 0.784 nan 8.290 nan 0.000 0.433 62 A N 2.831 125.644 122.820 -0.011 0.000 2.413 62 A HA 0.772 5.092 4.320 -0.000 0.000 0.307 62 A C 0.188 177.770 177.584 -0.002 0.000 1.087 62 A CA -0.609 51.423 52.037 -0.009 0.000 0.750 62 A CB 1.652 20.642 19.000 -0.016 0.000 1.296 62 A HN 1.454 nan 8.150 nan 0.000 0.423 63 V N 2.595 122.512 119.914 0.005 0.000 2.583 63 V HA -0.036 4.084 4.120 -0.000 0.000 0.302 63 V C 0.329 176.444 176.094 0.036 0.000 1.033 63 V CA 0.236 62.549 62.300 0.020 0.000 1.194 63 V CB -0.895 30.942 31.823 0.023 0.000 0.879 63 V HN 0.577 nan 8.190 nan 0.000 0.482 64 L N 5.103 126.357 121.223 0.051 0.000 2.350 64 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 64 L C 0.455 177.422 176.870 0.162 0.000 1.099 64 L CA 0.368 55.267 54.840 0.098 0.000 0.808 64 L CB 1.166 43.267 42.059 0.069 0.000 1.149 64 L HN 0.746 nan 8.230 nan 0.000 0.442 65 E N 3.145 123.491 120.200 0.244 0.000 2.373 65 E HA 0.156 4.506 4.350 -0.000 0.000 0.251 65 E C -1.176 175.519 176.600 0.158 0.000 0.923 65 E CA -0.530 55.980 56.400 0.183 0.000 0.798 65 E CB 1.780 31.536 29.700 0.092 0.000 1.303 65 E HN 0.289 nan 8.360 nan 0.000 0.412 66 F N 1.957 121.879 119.950 -0.047 0.000 2.518 66 F HA 0.211 4.738 4.527 -0.000 0.000 0.359 66 F C 0.694 176.360 175.800 -0.223 0.000 1.118 66 F CA 0.416 58.209 58.000 -0.345 0.000 1.287 66 F CB 0.939 39.844 39.000 -0.158 0.000 1.132 66 F HN 0.491 nan 8.300 nan 0.000 0.587 67 A N 4.178 126.410 122.820 -0.979 0.000 2.628 67 A HA 0.509 4.829 4.320 -0.000 0.000 0.267 67 A C 0.633 177.782 177.584 -0.726 0.000 1.159 67 A CA 0.305 51.970 52.037 -0.619 0.000 0.972 67 A CB -0.732 18.054 19.000 -0.358 0.000 1.211 67 A HN 0.916 nan 8.150 nan 0.000 0.576 68 G N 0.410 108.377 108.800 -1.388 0.000 2.606 68 G HA2 0.431 4.391 3.960 -0.000 0.000 0.262 68 G HA3 0.431 4.391 3.960 -0.000 0.000 0.262 68 G C -0.051 174.715 174.900 -0.223 0.000 1.394 68 G CA -0.679 43.977 45.100 -0.741 0.000 1.044 68 G HN 0.423 nan 8.290 nan 0.000 0.553 69 K N 0.203 120.643 120.400 0.068 0.000 2.416 69 K HA 0.175 4.495 4.320 -0.000 0.000 0.283 69 K C -0.573 176.212 176.600 0.308 0.000 1.037 69 K CA 0.110 56.492 56.287 0.158 0.000 0.995 69 K CB 1.156 33.719 32.500 0.105 0.000 0.938 69 K HN 0.355 nan 8.250 nan 0.000 0.475 70 R N 2.374 123.001 120.500 0.211 0.000 3.301 70 R HA 0.278 4.618 4.340 -0.000 0.000 0.286 70 R C -0.374 175.971 176.300 0.074 0.000 1.386 70 R CA -0.273 55.930 56.100 0.172 0.000 1.607 70 R CB 0.992 31.396 30.300 0.173 0.000 1.305 70 R HN 1.034 nan 8.270 nan 0.000 0.637 75 S N -0.545 115.167 115.700 0.019 0.000 2.661 75 S HA 0.857 5.327 4.470 -0.000 0.000 0.285 75 S C -2.767 171.831 174.600 -0.002 0.000 1.138 75 S CA -0.702 57.504 58.200 0.009 0.000 0.855 75 S CB 1.373 64.575 63.200 0.003 0.000 1.136 75 S HN 0.590 nan 8.310 nan 0.000 0.484 76 P HA 0.528 nan 4.420 nan 0.000 0.304 76 P C -1.442 175.840 177.300 -0.031 0.000 1.360 76 P CA -0.779 62.303 63.100 -0.030 0.000 0.869 76 P CB 0.935 32.603 31.700 -0.052 0.000 0.988 77 K N 2.322 122.711 120.400 -0.019 0.000 2.326 77 K HA 0.024 4.344 4.320 -0.000 0.000 0.275 77 K C 1.313 177.900 176.600 -0.022 0.000 1.018 77 K CA 0.159 56.437 56.287 -0.015 0.000 0.962 77 K CB 0.674 33.170 32.500 -0.006 0.000 0.953 77 K HN 0.299 nan 8.250 nan 0.000 0.475 78 Q N 3.638 123.426 119.800 -0.020 0.000 2.118 78 Q HA -0.298 4.042 4.340 -0.000 0.000 0.211 78 Q C 1.668 177.655 176.000 -0.022 0.000 0.998 78 Q CA 2.389 58.178 55.803 -0.023 0.000 0.872 78 Q CB -0.256 28.475 28.738 -0.012 0.000 0.925 78 Q HN 0.713 nan 8.270 nan 0.000 0.414 79 R N -0.051 120.442 120.500 -0.013 0.000 2.159 79 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 79 R C 1.356 177.644 176.300 -0.020 0.000 1.136 79 R CA 2.323 58.418 56.100 -0.009 0.000 0.951 79 R CB -0.706 29.594 30.300 -0.001 0.000 0.876 79 R HN 0.455 nan 8.270 nan 0.000 0.440 80 D N 0.147 120.534 120.400 -0.023 0.000 2.097 80 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 80 D C 2.148 178.424 176.300 -0.040 0.000 0.984 80 D CA 1.439 55.422 54.000 -0.029 0.000 0.826 80 D CB -0.361 40.425 40.800 -0.023 0.000 0.973 80 D HN 0.363 nan 8.370 nan 0.000 0.460 81 I N 1.226 121.770 120.570 -0.045 0.000 2.118 81 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 81 I C 2.524 178.610 176.117 -0.050 0.000 1.070 81 I CA 1.032 62.300 61.300 -0.054 0.000 1.327 81 I CB -0.286 37.676 38.000 -0.064 0.000 1.034 81 I HN -0.115 nan 8.210 nan 0.000 0.405 82 S N 0.750 116.421 115.700 -0.048 0.000 2.359 82 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 82 S C 1.997 176.548 174.600 -0.081 0.000 1.035 82 S CA 1.457 59.624 58.200 -0.054 0.000 1.018 82 S CB -0.462 62.713 63.200 -0.042 0.000 0.876 82 S HN 0.311 nan 8.310 nan 0.000 0.448 83 L N 0.800 121.971 121.223 -0.087 0.000 2.201 83 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 83 L C 2.746 179.555 176.870 -0.102 0.000 1.105 83 L CA 0.741 55.503 54.840 -0.129 0.000 0.775 83 L CB -0.284 41.715 42.059 -0.100 0.000 0.913 83 L HN 0.114 nan 8.230 nan 0.000 0.440 84 R N 0.328 120.789 120.500 -0.066 0.000 2.083 84 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 84 R C 2.197 178.470 176.300 -0.045 0.000 1.137 84 R CA 1.525 57.597 56.100 -0.047 0.000 0.951 84 R CB -0.871 29.408 30.300 -0.036 0.000 0.851 84 R HN 0.345 nan 8.270 nan 0.000 0.434 85 L N 0.345 121.540 121.223 -0.046 0.000 1.990 85 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 85 L C 2.575 179.424 176.870 -0.036 0.000 1.072 85 L CA 1.852 56.674 54.840 -0.030 0.000 0.755 85 L CB -1.055 40.991 42.059 -0.022 0.000 0.889 85 L HN 0.108 nan 8.230 nan 0.000 0.432 86 V N -1.556 118.311 119.914 -0.078 0.000 2.343 86 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 86 V C 2.261 178.316 176.094 -0.064 0.000 1.051 86 V CA 2.173 64.417 62.300 -0.093 0.000 1.036 86 V CB -0.544 31.134 31.823 -0.242 0.000 0.654 86 V HN 0.602 nan 8.190 nan 0.000 0.451 87 E N -0.244 119.915 120.200 -0.068 0.000 2.038 87 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 87 E C 2.207 178.795 176.600 -0.020 0.000 1.000 87 E CA 1.923 58.300 56.400 -0.040 0.000 0.803 87 E CB -0.169 29.508 29.700 -0.037 0.000 0.750 87 E HN 0.532 nan 8.360 nan 0.000 0.448 88 L N 0.975 122.187 121.223 -0.017 0.000 2.012 88 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 88 L C 2.550 179.419 176.870 -0.002 0.000 1.073 88 L CA 2.104 56.939 54.840 -0.008 0.000 0.748 88 L CB -1.587 40.468 42.059 -0.006 0.000 0.891 88 L HN 0.241 nan 8.230 nan 0.000 0.431 89 A N -0.858 121.964 122.820 0.003 0.000 1.877 89 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 89 A C 2.475 180.070 177.584 0.018 0.000 1.186 89 A CA 1.693 53.740 52.037 0.017 0.000 0.620 89 A CB -0.501 18.520 19.000 0.034 0.000 0.822 89 A HN 0.305 nan 8.150 nan 0.000 0.443 90 R N -0.574 119.934 120.500 0.013 0.000 2.241 90 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 90 R C 1.615 177.923 176.300 0.013 0.000 1.101 90 R CA 0.959 57.070 56.100 0.018 0.000 0.995 90 R CB -0.294 30.017 30.300 0.018 0.000 0.870 90 R HN 0.467 nan 8.270 nan 0.000 0.463 91 A N -0.666 122.158 122.820 0.007 0.000 2.370 91 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 91 A C 1.091 178.677 177.584 0.003 0.000 1.289 91 A CA 0.404 52.443 52.037 0.005 0.000 0.885 91 A CB -0.214 18.787 19.000 0.002 0.000 0.961 91 A HN 0.358 nan 8.150 nan 0.000 0.499 92 G N -0.310 108.493 108.800 0.005 0.000 2.143 92 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 92 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 92 G C -0.051 174.846 174.900 -0.006 0.000 0.981 92 G CA 0.206 45.307 45.100 0.003 0.000 0.665 92 G HN 0.638 nan 8.290 nan 0.000 0.528 93 N N -0.076 118.619 118.700 -0.008 0.000 2.503 93 N HA 0.515 5.255 4.740 -0.000 0.000 0.267 93 N C 0.524 176.015 175.510 -0.031 0.000 1.214 93 N CA -0.382 52.656 53.050 -0.019 0.000 0.959 93 N CB 0.352 38.828 38.487 -0.017 0.000 1.142 93 N HN 0.340 nan 8.380 nan 0.000 0.455 94 R N 1.060 121.526 120.500 -0.058 0.000 2.272 94 R HA 0.212 4.552 4.340 -0.000 0.000 0.334 94 R C -0.818 175.421 176.300 -0.102 0.000 1.117 94 R CA -0.395 55.643 56.100 -0.103 0.000 0.966 94 R CB -0.017 30.192 30.300 -0.152 0.000 1.049 94 R HN 0.214 nan 8.270 nan 0.000 0.477 95 V N 5.040 124.912 119.914 -0.070 0.000 2.465 95 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 95 V C -0.230 175.838 176.094 -0.043 0.000 1.045 95 V CA -0.773 61.506 62.300 -0.035 0.000 0.938 95 V CB 1.262 33.090 31.823 0.009 0.000 0.986 95 V HN 0.468 nan 8.190 nan 0.000 0.467 96 L N 5.675 126.883 121.223 -0.026 0.000 2.372 96 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 96 L C -0.508 176.390 176.870 0.048 0.000 0.989 96 L CA -0.934 53.912 54.840 0.009 0.000 0.841 96 L CB 1.378 43.414 42.059 -0.038 0.000 1.225 96 L HN 0.648 nan 8.230 nan 0.000 0.414 97 R N 5.037 125.581 120.500 0.074 0.000 2.196 97 R HA 0.484 4.824 4.340 -0.000 0.000 0.340 97 R C -1.570 174.768 176.300 0.062 0.000 1.043 97 R CA -0.302 55.832 56.100 0.056 0.000 0.883 97 R CB 0.374 30.698 30.300 0.041 0.000 1.078 97 R HN 0.808 nan 8.270 nan 0.000 0.462 98 L N 6.067 127.331 121.223 0.068 0.000 2.264 98 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 98 L C -0.760 176.150 176.870 0.067 0.000 1.039 98 L CA -0.478 54.409 54.840 0.078 0.000 0.829 98 L CB 0.815 42.936 42.059 0.103 0.000 1.211 98 L HN 0.695 nan 8.230 nan 0.000 0.427 99 K N 3.588 124.014 120.400 0.043 0.000 2.164 99 K HA 0.439 4.759 4.320 -0.000 0.000 0.258 99 K C 0.152 176.777 176.600 0.041 0.000 0.951 99 K CA -0.684 55.621 56.287 0.030 0.000 0.844 99 K CB 2.036 34.539 32.500 0.005 0.000 1.099 99 K HN 0.651 nan 8.250 nan 0.000 0.435 100 G N 0.738 109.568 108.800 0.050 0.000 2.380 100 G HA2 0.339 4.299 3.960 -0.000 0.000 0.242 100 G HA3 0.339 4.299 3.960 -0.000 0.000 0.242 100 G C 0.786 175.721 174.900 0.059 0.000 1.298 100 G CA 0.680 45.816 45.100 0.061 0.000 0.878 100 G HN 0.787 nan 8.290 nan 0.000 0.542 101 G N 2.247 111.081 108.800 0.057 0.000 2.556 101 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.283 101 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.283 101 G C 0.053 174.970 174.900 0.028 0.000 1.177 101 G CA 0.778 45.914 45.100 0.060 0.000 0.978 101 G HN 1.174 nan 8.290 nan 0.000 0.554 102 D N 0.694 121.103 120.400 0.015 0.000 2.185 102 D HA 0.660 5.300 4.640 -0.000 0.000 0.247 102 D C -1.167 175.099 176.300 -0.057 0.000 1.027 102 D CA -1.657 52.321 54.000 -0.036 0.000 0.861 102 D CB 1.894 42.668 40.800 -0.043 0.000 1.202 102 D HN 0.083 nan 8.370 nan 0.000 0.453 103 P HA 0.010 nan 4.420 nan 0.000 0.225 103 P C 0.290 177.572 177.300 -0.030 0.000 1.148 103 P CA 1.001 63.999 63.100 -0.169 0.000 0.779 103 P CB 0.105 31.571 31.700 -0.390 0.000 0.780 104 F N -2.342 117.549 119.950 -0.097 0.000 2.682 104 F HA 0.143 4.669 4.527 -0.000 0.000 0.308 104 F C 0.404 176.053 175.800 -0.251 0.000 1.093 104 F CA -0.362 57.549 58.000 -0.147 0.000 1.244 104 F CB 0.987 39.909 39.000 -0.131 0.000 1.052 104 F HN -0.431 nan 8.300 nan 0.000 0.573 105 V N 1.589 121.453 119.914 -0.083 0.000 2.184 105 V HA 0.140 4.260 4.120 -0.000 0.000 0.262 105 V C -0.376 175.563 176.094 -0.260 0.000 1.209 105 V CA -0.139 61.961 62.300 -0.334 0.000 1.070 105 V CB -1.167 30.491 31.823 -0.275 0.000 1.244 105 V HN 0.466 nan 8.190 nan 0.000 0.477 106 F N 1.601 121.459 119.950 -0.154 0.000 2.796 106 F HA -0.184 4.343 4.527 -0.000 0.000 0.285 106 F C 1.531 177.290 175.800 -0.069 0.000 0.742 106 F CA 0.401 58.308 58.000 -0.156 0.000 1.460 106 F CB -1.270 37.549 39.000 -0.300 0.000 1.656 106 F HN 0.498 nan 8.300 nan 0.000 0.390 107 G N -0.595 108.263 108.800 0.096 0.000 3.651 107 G HA2 0.411 4.371 3.960 -0.000 0.000 0.279 107 G HA3 0.411 4.371 3.960 -0.000 0.000 0.279 107 G C 0.737 175.679 174.900 0.069 0.000 1.024 107 G CA 0.285 45.433 45.100 0.080 0.000 0.813 107 G HN 0.282 nan 8.290 nan 0.000 0.518 108 R N -1.294 119.251 120.500 0.075 0.000 4.016 108 R HA -0.217 4.123 4.340 -0.000 0.000 0.385 108 R C 1.985 178.326 176.300 0.068 0.000 1.158 108 R CA 0.963 57.096 56.100 0.054 0.000 1.117 108 R CB -1.503 28.817 30.300 0.032 0.000 1.635 108 R HN 0.440 nan 8.270 nan 0.000 0.560 109 G N -0.827 108.055 108.800 0.138 0.000 2.440 109 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 109 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 109 G C 1.462 176.543 174.900 0.303 0.000 1.154 109 G CA 0.957 46.179 45.100 0.204 0.000 0.767 109 G HN 0.487 nan 8.290 nan 0.000 0.552 110 G N 0.306 109.244 108.800 0.230 0.000 2.442 110 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 110 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 110 G C 1.541 176.413 174.900 -0.048 0.000 1.141 110 G CA 1.224 46.298 45.100 -0.042 0.000 0.763 110 G HN 0.521 nan 8.290 nan 0.000 0.554 111 E N 0.162 120.349 120.200 -0.022 0.000 2.017 111 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 111 E C 2.413 178.990 176.600 -0.039 0.000 0.997 111 E CA 1.142 57.524 56.400 -0.029 0.000 0.804 111 E CB -0.072 29.621 29.700 -0.011 0.000 0.757 111 E HN 0.552 nan 8.360 nan 0.000 0.448 112 E N -0.127 120.055 120.200 -0.031 0.000 2.086 112 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 112 E C 1.956 178.479 176.600 -0.128 0.000 1.012 112 E CA 1.287 57.653 56.400 -0.057 0.000 0.812 112 E CB -0.184 29.492 29.700 -0.041 0.000 0.743 112 E HN 0.325 nan 8.360 nan 0.000 0.453 113 A N 0.680 123.379 122.820 -0.201 0.000 1.930 113 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 113 A C 2.163 179.522 177.584 -0.375 0.000 1.175 113 A CA 0.926 52.658 52.037 -0.509 0.000 0.627 113 A CB -0.567 18.027 19.000 -0.677 0.000 0.815 113 A HN 0.158 nan 8.150 nan 0.000 0.443 114 L N -0.564 120.547 121.223 -0.186 0.000 1.989 114 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 114 L C 2.879 179.726 176.870 -0.038 0.000 1.071 114 L CA 2.023 56.806 54.840 -0.094 0.000 0.749 114 L CB -0.970 41.052 42.059 -0.063 0.000 0.890 114 L HN 0.396 nan 8.230 nan 0.000 0.431 115 T N 0.100 114.645 114.554 -0.014 0.000 2.665 115 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 115 T C 1.843 176.627 174.700 0.140 0.000 1.035 115 T CA 1.307 63.456 62.100 0.082 0.000 1.151 115 T CB -0.302 68.589 68.868 0.039 0.000 0.862 115 T HN 0.020 nan 8.240 nan 0.000 0.438 116 L N 1.421 122.648 121.223 0.006 0.000 1.978 116 L HA -0.127 4.213 4.340 -0.000 0.000 0.218 116 L C 2.960 179.902 176.870 0.121 0.000 1.075 116 L CA 1.730 56.591 54.840 0.035 0.000 0.767 116 L CB -1.708 40.310 42.059 -0.067 0.000 0.890 116 L HN 0.365 nan 8.230 nan 0.000 0.434 117 V N -2.236 117.728 119.914 0.082 0.000 2.358 117 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 117 V C 2.244 178.386 176.094 0.079 0.000 1.047 117 V CA 1.811 64.188 62.300 0.128 0.000 1.035 117 V CB -0.955 30.954 31.823 0.144 0.000 0.658 117 V HN 0.532 nan 8.190 nan 0.000 0.452 118 E N -0.371 119.855 120.200 0.042 0.000 2.339 118 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 118 E C 1.296 177.760 176.600 -0.227 0.000 1.015 118 E CA 1.662 58.019 56.400 -0.072 0.000 0.841 118 E CB -0.163 29.502 29.700 -0.059 0.000 0.754 118 E HN 0.874 nan 8.360 nan 0.000 0.508 119 H N -1.189 117.894 119.070 0.022 0.000 2.575 119 H HA 0.124 4.680 4.556 -0.000 0.000 0.256 119 H C -0.203 175.147 175.328 0.037 0.000 1.162 119 H CA -0.099 55.964 56.048 0.025 0.000 0.969 119 H CB 0.705 30.479 29.762 0.019 0.000 1.796 119 H HN 0.061 nan 8.280 nan 0.000 0.607 120 Q N 0.324 120.194 119.800 0.118 0.000 2.437 120 Q HA -0.149 4.191 4.340 -0.000 0.000 0.274 120 Q C -0.507 175.565 176.000 0.119 0.000 1.165 120 Q CA 0.368 56.232 55.803 0.101 0.000 0.925 120 Q CB -1.486 27.293 28.738 0.069 0.000 1.327 120 Q HN 0.224 nan 8.270 nan 0.000 0.505 121 V N 1.164 121.170 119.914 0.152 0.000 2.383 121 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 121 V C -1.810 174.414 176.094 0.216 0.000 1.036 121 V CA -1.595 60.798 62.300 0.154 0.000 0.889 121 V CB 1.208 33.113 31.823 0.137 0.000 0.985 121 V HN 0.080 nan 8.190 nan 0.000 0.459 122 P HA 0.398 nan 4.420 nan 0.000 0.275 122 P C -0.877 176.574 177.300 0.251 0.000 1.227 122 P CA -0.030 63.165 63.100 0.158 0.000 0.781 122 P CB 0.429 32.174 31.700 0.075 0.000 0.906 123 F N -0.131 119.849 119.950 0.050 0.000 2.643 123 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 123 F C -0.781 174.976 175.800 -0.072 0.000 1.096 123 F CA -1.485 56.543 58.000 0.048 0.000 0.953 123 F CB 1.866 40.892 39.000 0.043 0.000 1.345 123 F HN 0.216 nan 8.300 nan 0.000 0.468 124 R N 2.142 122.560 120.500 -0.135 0.000 2.795 124 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 124 R C -1.989 174.186 176.300 -0.209 0.000 0.981 124 R CA -0.800 54.994 56.100 -0.510 0.000 0.917 124 R CB 1.898 31.472 30.300 -1.210 0.000 1.202 124 R HN 0.770 nan 8.270 nan 0.000 0.469 125 I N 3.980 124.410 120.570 -0.234 0.000 2.377 125 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 125 I C -0.486 175.445 176.117 -0.310 0.000 0.987 125 I CA -0.832 60.339 61.300 -0.216 0.000 1.185 125 I CB 1.770 39.643 38.000 -0.213 0.000 1.341 125 I HN 0.391 nan 8.210 nan 0.000 0.455 126 V N 8.552 128.320 119.914 -0.243 0.000 2.293 126 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 126 V C -2.139 173.880 176.094 -0.125 0.000 1.021 126 V CA -1.751 60.446 62.300 -0.171 0.000 0.815 126 V CB 1.349 33.139 31.823 -0.055 0.000 1.025 126 V HN 0.574 nan 8.190 nan 0.000 0.448 127 P HA 0.180 nan 4.420 nan 0.000 0.267 127 P C 0.324 177.599 177.300 -0.041 0.000 1.195 127 P CA 0.635 63.678 63.100 -0.095 0.000 0.773 127 P CB 0.626 32.294 31.700 -0.053 0.000 0.837 128 G N 1.446 110.223 108.800 -0.038 0.000 2.730 128 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 128 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 128 G C -1.130 173.773 174.900 0.005 0.000 1.341 128 G CA -0.620 44.478 45.100 -0.005 0.000 0.932 128 G HN 0.324 nan 8.290 nan 0.000 0.481 129 I N 1.176 121.758 120.570 0.021 0.000 2.471 129 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 129 I C 0.949 177.090 176.117 0.040 0.000 1.079 129 I CA 0.113 61.432 61.300 0.032 0.000 1.398 129 I CB 0.822 38.845 38.000 0.040 0.000 1.403 129 I HN 0.312 nan 8.210 nan 0.000 0.530 130 T N 4.598 119.184 114.554 0.053 0.000 2.907 130 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 130 T C 1.222 176.000 174.700 0.129 0.000 1.004 130 T CA -0.085 62.077 62.100 0.105 0.000 1.063 130 T CB 1.371 70.297 68.868 0.097 0.000 0.992 130 T HN 0.702 nan 8.240 nan 0.000 0.483 131 A N 3.527 126.444 122.820 0.161 0.000 1.940 131 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 131 A C 2.302 179.907 177.584 0.034 0.000 1.176 131 A CA 2.051 54.132 52.037 0.073 0.000 0.631 131 A CB -1.229 17.797 19.000 0.043 0.000 0.814 131 A HN 0.988 nan 8.150 nan 0.000 0.446 132 G N -0.988 107.862 108.800 0.083 0.000 2.509 132 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 132 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 132 G C 1.284 176.352 174.900 0.280 0.000 1.124 132 G CA 1.167 46.352 45.100 0.142 0.000 0.776 132 G HN 0.526 nan 8.290 nan 0.000 0.547 133 I N -0.774 119.916 120.570 0.201 0.000 3.518 133 I HA 0.215 4.385 4.170 -0.000 0.000 0.260 133 I C 2.834 179.052 176.117 0.168 0.000 1.148 133 I CA 0.630 62.047 61.300 0.195 0.000 1.440 133 I CB -0.247 37.842 38.000 0.148 0.000 1.485 133 I HN 0.057 nan 8.210 nan 0.000 0.456 134 G N 0.850 109.736 108.800 0.142 0.000 2.394 134 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 134 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 134 G C 1.661 176.677 174.900 0.193 0.000 1.176 134 G CA 0.894 46.099 45.100 0.175 0.000 0.786 134 G HN 0.450 nan 8.290 nan 0.000 0.533 135 G N 1.260 110.111 108.800 0.086 0.000 2.514 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 135 G C 1.804 176.785 174.900 0.135 0.000 1.198 135 G CA 0.902 46.032 45.100 0.050 0.000 0.780 135 G HN 0.387 nan 8.290 nan 0.000 0.565 136 L N 0.781 122.076 121.223 0.120 0.000 2.051 136 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 136 L C 3.450 180.433 176.870 0.188 0.000 1.076 136 L CA 1.435 56.351 54.840 0.126 0.000 0.758 136 L CB -0.640 41.485 42.059 0.110 0.000 0.890 136 L HN 0.363 nan 8.230 nan 0.000 0.433 137 A N -0.803 122.174 122.820 0.261 0.000 1.908 137 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 137 A C 1.961 179.829 177.584 0.473 0.000 1.181 137 A CA 1.539 53.783 52.037 0.345 0.000 0.627 137 A CB -0.871 18.340 19.000 0.352 0.000 0.818 137 A HN 0.401 nan 8.150 nan 0.000 0.445 138 Y N -0.443 119.993 120.300 0.227 0.000 2.569 138 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 138 Y C 2.432 178.262 175.900 -0.117 0.000 1.144 138 Y CA 0.337 58.487 58.100 0.084 0.000 1.321 138 Y CB -0.344 38.140 38.460 0.041 0.000 0.982 138 Y HN 0.338 nan 8.280 nan 0.000 0.558 139 A N -1.043 121.843 122.820 0.110 0.000 2.308 139 A HA 0.464 4.784 4.320 -0.000 0.000 0.217 139 A C 1.944 179.534 177.584 0.010 0.000 1.216 139 A CA 0.558 52.605 52.037 0.017 0.000 0.864 139 A CB -0.794 18.232 19.000 0.044 0.000 0.902 139 A HN 0.476 nan 8.150 nan 0.000 0.499 140 G N -0.366 108.475 108.800 0.069 0.000 2.160 140 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 140 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 140 G C -0.022 174.933 174.900 0.091 0.000 1.008 140 G CA 0.531 45.702 45.100 0.118 0.000 0.724 140 G HN 0.569 nan 8.290 nan 0.000 0.514 141 I N 1.737 122.363 120.570 0.093 0.000 2.359 141 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 141 I C -2.108 174.061 176.117 0.085 0.000 1.018 141 I CA -2.474 58.865 61.300 0.065 0.000 1.173 141 I CB 1.965 39.993 38.000 0.046 0.000 1.326 141 I HN -0.130 nan 8.210 nan 0.000 0.462 142 P HA 0.068 nan 4.420 nan 0.000 0.279 142 P C 0.974 178.333 177.300 0.097 0.000 1.239 142 P CA -0.384 62.774 63.100 0.097 0.000 0.789 142 P CB 1.403 33.159 31.700 0.092 0.000 0.933 143 V N 0.096 120.084 119.914 0.123 0.000 2.809 143 V HA 0.016 4.136 4.120 -0.000 0.000 0.256 143 V C 0.805 176.955 176.094 0.093 0.000 1.080 143 V CA 1.699 64.065 62.300 0.110 0.000 1.102 143 V CB -1.630 30.311 31.823 0.197 0.000 0.705 143 V HN 0.718 nan 8.190 nan 0.000 0.475 144 T N -1.175 113.450 114.554 0.118 0.000 2.900 144 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 144 T C -1.128 173.680 174.700 0.180 0.000 1.044 144 T CA -0.437 61.733 62.100 0.118 0.000 0.995 144 T CB 2.376 71.295 68.868 0.086 0.000 1.072 144 T HN 0.577 nan 8.240 nan 0.000 0.473 145 H N 0.691 119.790 119.070 0.048 0.000 3.099 145 H HA 0.462 5.018 4.556 -0.000 0.000 0.342 145 H C 0.977 176.343 175.328 0.063 0.000 1.054 145 H CA -0.773 55.302 56.048 0.046 0.000 1.328 145 H CB 1.765 31.553 29.762 0.044 0.000 1.876 145 H HN 0.558 nan 8.280 nan 0.000 0.495 146 R N 2.275 122.553 120.500 -0.370 0.000 2.136 146 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 146 R C 0.855 177.143 176.300 -0.019 0.000 1.131 146 R CA 2.351 58.352 56.100 -0.165 0.000 0.937 146 R CB -0.092 30.085 30.300 -0.205 0.000 0.863 146 R HN 0.826 nan 8.270 nan 0.000 0.435 147 E N -0.387 119.757 120.200 -0.094 0.000 2.331 147 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 147 E C 1.825 178.469 176.600 0.074 0.000 1.008 147 E CA 1.174 57.593 56.400 0.031 0.000 0.843 147 E CB 0.161 29.908 29.700 0.078 0.000 0.761 147 E HN 0.223 nan 8.360 nan 0.000 0.507 148 V N 0.852 120.834 119.914 0.114 0.000 2.911 148 V HA 0.017 4.137 4.120 -0.000 0.000 0.237 148 V C 0.312 176.459 176.094 0.088 0.000 1.156 148 V CA 0.598 62.964 62.300 0.110 0.000 1.180 148 V CB 0.194 32.110 31.823 0.155 0.000 0.932 148 V HN 0.303 nan 8.190 nan 0.000 0.483 149 N N -1.198 117.586 118.700 0.140 0.000 2.308 149 N HA 0.258 4.998 4.740 -0.000 0.000 0.283 149 N C -0.447 175.240 175.510 0.294 0.000 1.105 149 N CA -0.538 52.597 53.050 0.141 0.000 0.840 149 N CB 1.158 39.694 38.487 0.082 0.000 1.633 149 N HN 0.298 nan 8.380 nan 0.000 0.476 150 H N -0.318 118.754 119.070 0.003 0.000 2.652 150 H HA 0.463 5.019 4.556 -0.000 0.000 0.274 150 H C -0.074 175.258 175.328 0.007 0.000 1.021 150 H CA -0.277 55.774 56.048 0.004 0.000 1.187 150 H CB 1.152 30.914 29.762 -0.000 0.000 1.505 150 H HN 0.736 nan 8.280 nan 0.000 0.530 151 A N 1.210 124.101 122.820 0.118 0.000 2.454 151 A HA 0.623 4.942 4.320 -0.000 0.000 0.302 151 A C -1.050 176.540 177.584 0.011 0.000 1.079 151 A CA -0.571 51.499 52.037 0.056 0.000 0.731 151 A CB 1.800 20.823 19.000 0.039 0.000 1.299 151 A HN 0.021 nan 8.150 nan 0.000 0.413 152 V N -0.107 119.789 119.914 -0.030 0.000 2.733 152 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 152 V C -0.320 175.634 176.094 -0.233 0.000 1.084 152 V CA -0.556 61.641 62.300 -0.172 0.000 0.905 152 V CB 1.502 33.156 31.823 -0.282 0.000 1.010 152 V HN 0.842 nan 8.190 nan 0.000 0.424 153 T N 4.660 119.043 114.554 -0.285 0.000 2.794 153 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 153 T C -0.782 173.737 174.700 -0.301 0.000 0.987 153 T CA -0.001 61.982 62.100 -0.195 0.000 0.993 153 T CB 0.644 69.454 68.868 -0.097 0.000 0.939 153 T HN 0.393 nan 8.240 nan 0.000 0.449 154 F N 4.765 124.789 119.950 0.124 0.000 2.427 154 F HA 0.640 5.166 4.527 -0.000 0.000 0.346 154 F C 0.291 176.276 175.800 0.308 0.000 1.120 154 F CA -1.122 57.033 58.000 0.259 0.000 1.033 154 F CB 1.095 40.271 39.000 0.293 0.000 1.126 154 F HN 0.259 nan 8.300 nan 0.000 0.462 155 L N 0.587 122.077 121.223 0.445 0.000 2.359 155 L HA 0.774 5.114 4.340 -0.000 0.000 0.256 155 L C -1.164 175.677 176.870 -0.048 0.000 1.026 155 L CA -0.654 54.313 54.840 0.213 0.000 0.828 155 L CB 2.048 44.088 42.059 -0.030 0.000 1.406 155 L HN 0.518 nan 8.230 nan 0.000 0.413 156 T N 0.225 114.519 114.554 -0.434 0.000 2.859 156 T HA 0.702 5.051 4.350 -0.000 0.000 0.281 156 T C 0.155 174.772 174.700 -0.138 0.000 1.005 156 T CA 0.149 61.972 62.100 -0.462 0.000 1.025 156 T CB 1.168 69.502 68.868 -0.890 0.000 0.977 156 T HN 1.036 nan 8.240 nan 0.000 0.458 157 G N 2.860 111.660 108.800 0.000 0.000 2.476 157 G HA2 0.429 4.389 3.960 -0.000 0.000 0.286 157 G HA3 0.429 4.389 3.960 -0.000 0.000 0.286 157 G C 0.125 175.104 174.900 0.132 0.000 1.177 157 G CA -0.635 44.524 45.100 0.099 0.000 0.870 157 G HN 0.946 nan 8.290 nan 0.000 0.528 167 R N 0.650 121.173 120.500 0.040 0.000 2.239 167 R HA 0.809 5.149 4.340 -0.000 0.000 0.332 167 R C -0.682 175.584 176.300 -0.057 0.000 0.988 167 R CA -0.329 55.778 56.100 0.011 0.000 0.859 167 R CB -0.028 30.275 30.300 0.005 0.000 1.148 167 R HN 0.532 nan 8.270 nan 0.000 0.482 168 I N 1.815 122.322 120.570 -0.105 0.000 2.651 168 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 168 I C -0.736 175.167 176.117 -0.358 0.000 1.244 168 I CA -0.917 60.174 61.300 -0.349 0.000 1.061 168 I CB 2.576 40.162 38.000 -0.689 0.000 1.286 168 I HN 0.712 nan 8.210 nan 0.000 0.434 169 N N 4.881 123.421 118.700 -0.266 0.000 2.498 169 N HA 0.077 4.817 4.740 -0.000 0.000 0.277 169 N C 0.541 175.959 175.510 -0.152 0.000 1.208 169 N CA 0.133 53.101 53.050 -0.136 0.000 1.029 169 N CB 0.301 38.737 38.487 -0.084 0.000 1.403 169 N HN 0.491 nan 8.380 nan 0.000 0.500 170 W N 0.998 122.291 121.300 -0.011 0.000 2.363 170 W HA -0.139 4.520 4.660 -0.000 0.000 0.296 170 W C 2.325 178.839 176.519 -0.008 0.000 1.212 170 W CA 0.230 57.568 57.345 -0.013 0.000 1.260 170 W CB 0.001 29.452 29.460 -0.016 0.000 1.131 170 W HN 0.548 nan 8.180 nan 0.000 0.530 171 Q N 0.351 120.266 119.800 0.191 0.000 2.046 171 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 171 Q C 2.371 178.408 176.000 0.063 0.000 0.975 171 Q CA 2.328 58.199 55.803 0.113 0.000 0.836 171 Q CB -1.143 27.643 28.738 0.081 0.000 0.896 171 Q HN 0.178 nan 8.270 nan 0.000 0.428 172 G N 0.209 109.025 108.800 0.027 0.000 2.442 172 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 172 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 172 G C 1.451 176.344 174.900 -0.012 0.000 1.141 172 G CA 0.978 46.077 45.100 -0.002 0.000 0.763 172 G HN 0.409 nan 8.290 nan 0.000 0.554 173 I N 1.246 121.798 120.570 -0.030 0.000 2.202 173 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 173 I C 3.243 179.377 176.117 0.028 0.000 1.091 173 I CA 1.015 62.294 61.300 -0.035 0.000 1.368 173 I CB -0.156 37.769 38.000 -0.125 0.000 1.058 173 I HN 0.224 nan 8.210 nan 0.000 0.410 174 A N -0.144 122.725 122.820 0.082 0.000 1.865 174 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 174 A C 1.733 179.344 177.584 0.044 0.000 1.191 174 A CA 1.597 53.685 52.037 0.085 0.000 0.623 174 A CB -0.848 18.216 19.000 0.106 0.000 0.826 174 A HN 0.399 nan 8.150 nan 0.000 0.444 175 S N -2.422 113.299 115.700 0.034 0.000 2.617 175 S HA 0.444 4.914 4.470 -0.000 0.000 0.259 175 S C 1.575 176.180 174.600 0.009 0.000 1.301 175 S CA 0.265 58.476 58.200 0.018 0.000 0.984 175 S CB 0.743 63.953 63.200 0.016 0.000 0.954 175 S HN 1.628 nan 8.310 nan 0.000 0.572 176 G N 0.570 109.372 108.800 0.002 0.000 2.562 176 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.241 176 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.241 176 G C 0.339 175.237 174.900 -0.004 0.000 1.120 176 G CA 0.580 45.679 45.100 -0.002 0.000 0.673 176 G HN 0.745 nan 8.290 nan 0.000 0.519 177 S N 2.011 117.708 115.700 -0.006 0.000 2.269 177 S HA 0.548 5.018 4.470 -0.000 0.000 0.194 177 S C -1.290 173.302 174.600 -0.013 0.000 1.547 177 S CA -0.447 57.744 58.200 -0.015 0.000 1.186 177 S CB 1.876 65.056 63.200 -0.033 0.000 1.069 177 S HN 0.235 nan 8.310 nan 0.000 0.473 178 P HA -0.035 nan 4.420 nan 0.000 0.221 178 P C -0.145 177.149 177.300 -0.009 0.000 1.145 178 P CA 0.813 63.911 63.100 -0.002 0.000 0.795 178 P CB 0.229 31.933 31.700 0.006 0.000 0.775 179 V N 0.271 120.168 119.914 -0.030 0.000 2.588 179 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 179 V C -0.092 175.938 176.094 -0.107 0.000 1.042 179 V CA -0.673 61.594 62.300 -0.056 0.000 0.877 179 V CB 2.338 34.128 31.823 -0.055 0.000 0.996 179 V HN -0.190 nan 8.190 nan 0.000 0.425 180 I N 4.317 124.829 120.570 -0.097 0.000 2.498 180 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 180 I C -0.951 175.096 176.117 -0.116 0.000 1.032 180 I CA -0.912 60.323 61.300 -0.107 0.000 1.073 180 I CB 2.336 40.324 38.000 -0.019 0.000 1.251 180 I HN 0.252 nan 8.210 nan 0.000 0.426 181 V N 6.715 126.544 119.914 -0.142 0.000 2.483 181 V HA 0.499 4.619 4.120 -0.000 0.000 0.297 181 V C -0.253 175.886 176.094 0.074 0.000 1.027 181 V CA -0.417 61.840 62.300 -0.072 0.000 0.855 181 V CB 1.792 33.547 31.823 -0.113 0.000 0.995 181 V HN 0.641 nan 8.190 nan 0.000 0.424 182 M N 5.199 124.803 119.600 0.006 0.000 2.190 182 M HA 0.559 5.039 4.480 -0.000 0.000 0.312 182 M C -1.522 174.778 176.300 -0.001 0.000 0.990 182 M CA -0.475 54.870 55.300 0.075 0.000 0.927 182 M CB 2.139 34.772 32.600 0.055 0.000 1.571 182 M HN 0.504 nan 8.290 nan 0.000 0.427 183 Y N 2.286 122.600 120.300 0.024 0.000 2.352 183 Y HA 0.414 4.963 4.550 -0.000 0.000 0.326 183 Y C 0.789 176.662 175.900 -0.046 0.000 1.166 183 Y CA -0.413 57.685 58.100 -0.003 0.000 1.182 183 Y CB 1.237 39.671 38.460 -0.043 0.000 1.216 183 Y HN 0.717 nan 8.280 nan 0.000 0.474 184 M N 1.079 120.762 119.600 0.138 0.000 2.169 184 M HA -0.286 4.194 4.480 -0.000 0.000 0.196 184 M C 0.053 176.418 176.300 0.109 0.000 0.355 184 M CA 1.005 56.365 55.300 0.099 0.000 0.396 184 M CB -1.274 31.371 32.600 0.075 0.000 1.125 184 M HN 0.677 nan 8.290 nan 0.000 0.939 185 A N -0.861 122.025 122.820 0.110 0.000 2.637 185 A HA 0.410 4.730 4.320 -0.000 0.000 0.293 185 A C 1.458 179.126 177.584 0.141 0.000 1.216 185 A CA -0.451 51.671 52.037 0.141 0.000 0.956 185 A CB 0.181 19.257 19.000 0.128 0.000 1.174 185 A HN 0.541 nan 8.150 nan 0.000 0.525 186 M N -0.839 118.828 119.600 0.112 0.000 2.160 186 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 186 M C 1.680 177.997 176.300 0.030 0.000 1.073 186 M CA 1.208 56.576 55.300 0.114 0.000 1.142 186 M CB -0.588 32.066 32.600 0.090 0.000 1.358 186 M HN 0.195 nan 8.290 nan 0.000 0.422 187 K N -0.162 120.190 120.400 -0.081 0.000 2.280 187 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 187 K C 1.334 177.739 176.600 -0.325 0.000 1.047 187 K CA 1.163 57.296 56.287 -0.257 0.000 0.942 187 K CB -0.380 31.861 32.500 -0.431 0.000 0.739 187 K HN 0.386 nan 8.250 nan 0.000 0.457 188 H N -1.635 117.485 119.070 0.083 0.000 2.784 188 H HA 0.142 4.698 4.556 -0.000 0.000 0.273 188 H C 1.326 176.679 175.328 0.042 0.000 1.112 188 H CA -0.335 55.755 56.048 0.071 0.000 1.162 188 H CB 0.189 30.033 29.762 0.137 0.000 1.586 188 H HN -0.008 nan 8.280 nan 0.000 0.548 189 I N 1.360 122.018 120.570 0.147 0.000 2.185 189 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 189 I C 2.385 178.551 176.117 0.080 0.000 1.088 189 I CA 1.609 62.992 61.300 0.139 0.000 1.347 189 I CB -0.529 37.622 38.000 0.251 0.000 1.041 189 I HN 0.269 nan 8.210 nan 0.000 0.415 190 G N -0.314 108.526 108.800 0.065 0.000 2.459 190 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 190 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 190 G C 1.754 176.648 174.900 -0.010 0.000 1.183 190 G CA 1.026 46.143 45.100 0.029 0.000 0.776 190 G HN 0.633 nan 8.290 nan 0.000 0.552 191 A N 0.731 123.547 122.820 -0.007 0.000 1.865 191 A HA -0.002 4.317 4.320 -0.000 0.000 0.217 191 A C 2.448 179.905 177.584 -0.212 0.000 1.191 191 A CA 1.520 53.506 52.037 -0.085 0.000 0.623 191 A CB -0.461 18.500 19.000 -0.065 0.000 0.826 191 A HN 0.379 nan 8.150 nan 0.000 0.444 192 I N 0.246 120.667 120.570 -0.248 0.000 2.127 192 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 192 I C 2.934 178.853 176.117 -0.330 0.000 1.075 192 I CA 2.045 63.053 61.300 -0.486 0.000 1.334 192 I CB -0.633 37.166 38.000 -0.334 0.000 1.040 192 I HN 0.577 nan 8.210 nan 0.000 0.405 193 T N -0.783 113.685 114.554 -0.143 0.000 2.833 193 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 193 T C 1.927 176.577 174.700 -0.082 0.000 1.054 193 T CA 1.028 63.084 62.100 -0.074 0.000 1.135 193 T CB -0.530 68.333 68.868 -0.008 0.000 0.869 193 T HN 0.360 nan 8.240 nan 0.000 0.466 194 A N 1.719 124.480 122.820 -0.099 0.000 1.969 194 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 194 A C 2.265 179.782 177.584 -0.113 0.000 1.169 194 A CA 1.642 53.628 52.037 -0.085 0.000 0.635 194 A CB -1.088 17.867 19.000 -0.075 0.000 0.810 194 A HN 0.602 nan 8.150 nan 0.000 0.445 195 N N -0.366 118.211 118.700 -0.205 0.000 2.142 195 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 195 N C 1.602 177.057 175.510 -0.092 0.000 1.023 195 N CA 1.110 54.029 53.050 -0.218 0.000 0.852 195 N CB -0.221 37.961 38.487 -0.508 0.000 0.998 195 N HN 0.470 nan 8.380 nan 0.000 0.424 196 L N 0.340 121.518 121.223 -0.076 0.000 2.027 196 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 196 L C 2.026 178.903 176.870 0.012 0.000 1.074 196 L CA 0.832 55.685 54.840 0.021 0.000 0.745 196 L CB -0.466 41.618 42.059 0.042 0.000 0.898 196 L HN 0.251 nan 8.230 nan 0.000 0.433 197 I N 0.257 120.821 120.570 -0.009 0.000 2.208 197 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 197 I C 2.690 178.807 176.117 -0.001 0.000 1.097 197 I CA 1.440 62.737 61.300 -0.004 0.000 1.363 197 I CB -0.577 37.417 38.000 -0.010 0.000 1.051 197 I HN 0.233 nan 8.210 nan 0.000 0.413 198 A N 0.713 123.528 122.820 -0.008 0.000 2.119 198 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 198 A C 2.265 179.856 177.584 0.012 0.000 1.153 198 A CA 1.328 53.363 52.037 -0.003 0.000 0.692 198 A CB -0.915 18.078 19.000 -0.013 0.000 0.799 198 A HN 0.476 nan 8.150 nan 0.000 0.458 199 G N -1.836 106.978 108.800 0.023 0.000 2.920 199 G HA2 0.353 4.313 3.960 -0.000 0.000 0.208 199 G HA3 0.353 4.313 3.960 -0.000 0.000 0.208 199 G C 1.039 175.958 174.900 0.032 0.000 1.159 199 G CA 0.573 45.697 45.100 0.040 0.000 0.784 199 G HN 1.569 nan 8.290 nan 0.000 0.535 200 G N -0.812 108.002 108.800 0.022 0.000 2.192 200 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 200 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 200 G C 0.476 175.386 174.900 0.017 0.000 0.999 200 G CA -0.547 44.563 45.100 0.017 0.000 0.659 200 G HN 0.364 nan 8.290 nan 0.000 0.503 201 R N 1.158 121.671 120.500 0.020 0.000 2.543 201 R HA 0.438 4.778 4.340 -0.000 0.000 0.277 201 R C 0.703 177.011 176.300 0.013 0.000 1.074 201 R CA 0.175 56.286 56.100 0.019 0.000 1.076 201 R CB 1.132 31.447 30.300 0.025 0.000 0.993 201 R HN 0.307 nan 8.270 nan 0.000 0.459 202 S N 3.154 118.861 115.700 0.012 0.000 2.533 202 S HA 0.080 4.550 4.470 -0.000 0.000 0.282 202 S C -1.350 173.256 174.600 0.010 0.000 1.304 202 S CA -1.273 56.933 58.200 0.010 0.000 1.063 202 S CB 0.600 63.806 63.200 0.010 0.000 0.881 202 S HN 0.295 nan 8.310 nan 0.000 0.493 203 P HA -0.087 nan 4.420 nan 0.000 0.217 203 P C 0.321 177.629 177.300 0.013 0.000 1.148 203 P CA 1.118 64.224 63.100 0.009 0.000 0.828 203 P CB 0.078 31.782 31.700 0.007 0.000 0.783 204 D N -1.184 119.223 120.400 0.012 0.000 2.339 204 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 204 D C 0.547 176.856 176.300 0.015 0.000 1.050 204 D CA 0.189 54.197 54.000 0.014 0.000 0.856 204 D CB -0.387 40.420 40.800 0.011 0.000 0.922 204 D HN 0.325 nan 8.370 nan 0.000 0.518 205 E N 1.913 122.122 120.200 0.014 0.000 2.417 205 E HA 0.056 4.406 4.350 -0.000 0.000 0.261 205 E C -2.365 174.245 176.600 0.016 0.000 1.000 205 E CA -1.637 54.772 56.400 0.013 0.000 0.919 205 E CB 0.813 30.520 29.700 0.012 0.000 0.955 205 E HN -0.115 nan 8.360 nan 0.000 0.455 206 P HA -0.006 nan 4.420 nan 0.000 0.268 206 P C -1.224 176.082 177.300 0.009 0.000 1.205 206 P CA -0.031 63.079 63.100 0.017 0.000 0.771 206 P CB 0.816 32.524 31.700 0.014 0.000 0.858 207 V N 1.938 121.863 119.914 0.018 0.000 2.888 207 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 207 V C -0.426 175.677 176.094 0.015 0.000 1.114 207 V CA -0.754 61.538 62.300 -0.013 0.000 0.940 207 V CB 2.159 33.978 31.823 -0.007 0.000 1.021 207 V HN 0.650 nan 8.190 nan 0.000 0.426 208 A N 3.499 126.281 122.820 -0.064 0.000 2.422 208 A HA 0.922 5.242 4.320 -0.000 0.000 0.302 208 A C -1.385 176.152 177.584 -0.078 0.000 1.041 208 A CA -0.394 51.658 52.037 0.025 0.000 0.708 208 A CB 1.156 20.169 19.000 0.022 0.000 1.257 208 A HN 0.622 nan 8.150 nan 0.000 0.414 209 F N 1.390 121.338 119.950 -0.003 0.000 2.436 209 F HA 0.562 5.089 4.527 -0.000 0.000 0.340 209 F C 0.057 175.853 175.800 -0.008 0.000 1.113 209 F CA -0.679 57.317 58.000 -0.006 0.000 1.022 209 F CB 2.312 41.309 39.000 -0.006 0.000 1.128 209 F HN 0.259 nan 8.300 nan 0.000 0.466 210 V N 2.947 122.940 119.914 0.132 0.000 2.376 210 V HA 0.290 4.409 4.120 -0.000 0.000 0.287 210 V C -0.615 175.521 176.094 0.071 0.000 1.015 210 V CA -0.866 61.482 62.300 0.080 0.000 0.834 210 V CB 1.164 33.011 31.823 0.041 0.000 1.001 210 V HN 0.853 nan 8.190 nan 0.000 0.428 211 C N 3.669 123.010 119.300 0.068 0.000 2.350 211 C HA 0.393 4.853 4.460 -0.000 0.000 0.348 211 C C 1.149 176.156 174.990 0.028 0.000 1.260 211 C CA -0.765 58.283 59.018 0.050 0.000 1.966 211 C CB 0.054 27.820 27.740 0.044 0.000 2.380 211 C HN 1.073 nan 8.230 nan 0.000 0.535 212 N N 0.923 119.637 118.700 0.023 0.000 2.707 212 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 212 N C 0.092 175.599 175.510 -0.004 0.000 0.998 212 N CA 0.608 53.665 53.050 0.011 0.000 0.751 212 N CB -0.719 37.776 38.487 0.013 0.000 0.920 212 N HN 1.030 nan 8.380 nan 0.000 0.539 213 A N 0.587 123.403 122.820 -0.007 0.000 2.608 213 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 213 A C 1.603 179.124 177.584 -0.106 0.000 1.018 213 A CA 0.774 52.794 52.037 -0.028 0.000 0.766 213 A CB -0.376 18.610 19.000 -0.023 0.000 0.928 213 A HN 1.720 nan 8.150 nan 0.000 0.512 214 A N 1.517 124.244 122.820 -0.154 0.000 2.872 214 A HA -0.024 4.296 4.320 -0.000 0.000 0.273 214 A C 0.844 178.329 177.584 -0.166 0.000 1.442 214 A CA 1.851 53.639 52.037 -0.416 0.000 0.801 214 A CB -2.510 15.915 19.000 -0.959 0.000 1.031 214 A HN 2.800 nan 8.150 nan 0.000 0.582 215 T N -4.419 110.107 114.554 -0.046 0.000 2.916 215 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 215 T C -1.322 173.390 174.700 0.020 0.000 1.064 215 T CA -1.168 60.928 62.100 -0.006 0.000 1.011 215 T CB 2.134 70.999 68.868 -0.005 0.000 1.152 215 T HN 0.036 nan 8.240 nan 0.000 0.510 216 P HA -0.071 nan 4.420 nan 0.000 0.223 216 P C 0.853 178.160 177.300 0.010 0.000 1.144 216 P CA 0.981 64.093 63.100 0.020 0.000 0.783 216 P CB 0.090 31.802 31.700 0.020 0.000 0.771 217 Q N -0.456 119.349 119.800 0.009 0.000 2.322 217 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 217 Q C 0.955 176.958 176.000 0.005 0.000 0.923 217 Q CA -0.174 55.633 55.803 0.006 0.000 0.949 217 Q CB -0.067 28.676 28.738 0.008 0.000 1.039 217 Q HN 0.444 nan 8.270 nan 0.000 0.496 218 Q N 0.868 120.671 119.800 0.005 0.000 2.315 218 Q HA 0.233 4.573 4.340 -0.000 0.000 0.289 218 Q C -1.146 174.855 176.000 0.002 0.000 1.044 218 Q CA 0.028 55.834 55.803 0.006 0.000 0.920 218 Q CB 0.548 29.292 28.738 0.009 0.000 1.214 218 Q HN 0.212 nan 8.270 nan 0.000 0.392 219 A N 3.706 126.532 122.820 0.010 0.000 2.488 219 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 219 A C -1.552 176.048 177.584 0.027 0.000 1.044 219 A CA -0.646 51.396 52.037 0.009 0.000 0.693 219 A CB 1.878 20.881 19.000 0.005 0.000 1.272 219 A HN 0.514 nan 8.150 nan 0.000 0.402 220 V N 2.581 122.509 119.914 0.024 0.000 2.604 220 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 220 V C -0.509 175.616 176.094 0.051 0.000 1.043 220 V CA -0.557 61.772 62.300 0.048 0.000 0.888 220 V CB 1.825 33.667 31.823 0.031 0.000 0.995 220 V HN 0.822 nan 8.190 nan 0.000 0.429 221 L N 3.723 125.008 121.223 0.102 0.000 2.325 221 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 221 L C -0.358 176.603 176.870 0.151 0.000 1.004 221 L CA -0.327 54.568 54.840 0.091 0.000 0.823 221 L CB 1.716 43.791 42.059 0.027 0.000 1.236 221 L HN 0.735 nan 8.230 nan 0.000 0.415 222 E N 3.056 123.310 120.200 0.090 0.000 2.134 222 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 222 E C -0.550 176.100 176.600 0.084 0.000 0.959 222 E CA -0.121 56.331 56.400 0.086 0.000 0.783 222 E CB 2.342 32.070 29.700 0.048 0.000 1.095 222 E HN 0.593 nan 8.360 nan 0.000 0.399 223 T N 1.202 115.821 114.554 0.108 0.000 2.618 223 T HA 0.422 4.772 4.350 -0.000 0.000 0.255 223 T C -1.138 173.614 174.700 0.086 0.000 0.988 223 T CA -0.206 61.953 62.100 0.097 0.000 1.221 223 T CB 1.712 70.659 68.868 0.133 0.000 1.674 223 T HN 0.338 nan 8.240 nan 0.000 0.448 224 T N 0.445 115.054 114.554 0.093 0.000 2.886 224 T HA 0.465 4.815 4.350 -0.000 0.000 0.330 224 T C 0.807 175.546 174.700 0.065 0.000 1.488 224 T CA -0.504 61.632 62.100 0.059 0.000 1.054 224 T CB 1.348 70.240 68.868 0.041 0.000 1.348 224 T HN 0.492 nan 8.240 nan 0.000 0.489 225 L N 1.615 122.863 121.223 0.041 0.000 2.042 225 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 225 L C 2.780 179.670 176.870 0.034 0.000 1.076 225 L CA 1.966 56.827 54.840 0.034 0.000 0.749 225 L CB -0.448 41.622 42.059 0.017 0.000 0.893 225 L HN 0.828 nan 8.230 nan 0.000 0.432 226 A N -0.227 122.609 122.820 0.026 0.000 1.929 226 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 226 A C 2.249 179.847 177.584 0.023 0.000 1.176 226 A CA 1.178 53.227 52.037 0.019 0.000 0.628 226 A CB -0.276 18.731 19.000 0.013 0.000 0.816 226 A HN 0.332 nan 8.150 nan 0.000 0.444 227 R N -0.819 119.701 120.500 0.033 0.000 2.312 227 R HA 0.305 4.645 4.340 -0.000 0.000 0.205 227 R C 2.111 178.436 176.300 0.041 0.000 0.904 227 R CA 0.558 56.675 56.100 0.029 0.000 1.052 227 R CB -0.111 30.204 30.300 0.024 0.000 1.014 227 R HN 0.457 nan 8.270 nan 0.000 0.503 228 A N 1.511 124.382 122.820 0.085 0.000 1.883 228 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 228 A C 2.046 179.668 177.584 0.063 0.000 1.186 228 A CA 1.533 53.664 52.037 0.157 0.000 0.624 228 A CB -0.309 18.866 19.000 0.292 0.000 0.822 228 A HN 0.249 nan 8.150 nan 0.000 0.444 229 E N 0.195 120.425 120.200 0.050 0.000 2.051 229 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 229 E C 2.243 178.822 176.600 -0.035 0.000 0.991 229 E CA 1.340 57.745 56.400 0.008 0.000 0.799 229 E CB -0.327 29.384 29.700 0.017 0.000 0.748 229 E HN 0.476 nan 8.360 nan 0.000 0.449 230 A N 1.424 124.229 122.820 -0.026 0.000 1.873 230 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 230 A C 1.911 179.459 177.584 -0.060 0.000 1.186 230 A CA 1.844 53.860 52.037 -0.036 0.000 0.616 230 A CB -0.558 18.430 19.000 -0.021 0.000 0.823 230 A HN 0.210 nan 8.150 nan 0.000 0.442 231 D N -0.201 120.160 120.400 -0.065 0.000 2.092 231 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 231 D C 1.957 178.152 176.300 -0.174 0.000 0.994 231 D CA 1.641 55.585 54.000 -0.095 0.000 0.828 231 D CB -0.520 40.241 40.800 -0.065 0.000 0.963 231 D HN 0.206 nan 8.370 nan 0.000 0.450 232 V N 0.975 120.715 119.914 -0.290 0.000 2.809 232 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 232 V C 2.351 178.315 176.094 -0.217 0.000 1.080 232 V CA 1.287 63.353 62.300 -0.390 0.000 1.102 232 V CB -0.576 30.837 31.823 -0.682 0.000 0.705 232 V HN 0.166 nan 8.190 nan 0.000 0.475 233 A N 0.381 123.115 122.820 -0.143 0.000 1.877 233 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 233 A C 2.421 179.955 177.584 -0.083 0.000 1.186 233 A CA 1.981 53.962 52.037 -0.093 0.000 0.620 233 A CB -0.678 18.283 19.000 -0.065 0.000 0.822 233 A HN 0.539 nan 8.150 nan 0.000 0.443 234 A N -0.434 122.336 122.820 -0.082 0.000 1.929 234 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 234 A C 2.330 179.873 177.584 -0.068 0.000 1.176 234 A CA 1.682 53.680 52.037 -0.064 0.000 0.628 234 A CB -0.759 18.209 19.000 -0.055 0.000 0.816 234 A HN 1.050 nan 8.150 nan 0.000 0.444 235 A N -1.605 121.159 122.820 -0.093 0.000 2.206 235 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 235 A C 1.897 179.433 177.584 -0.080 0.000 1.158 235 A CA 1.252 53.236 52.037 -0.087 0.000 0.761 235 A CB -1.022 17.911 19.000 -0.112 0.000 0.801 235 A HN 1.834 nan 8.150 nan 0.000 0.473 236 G N -1.403 107.347 108.800 -0.083 0.000 2.168 236 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.257 236 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.257 236 G C 0.099 174.958 174.900 -0.069 0.000 0.997 236 G CA 0.362 45.422 45.100 -0.067 0.000 0.708 236 G HN 0.403 nan 8.290 nan 0.000 0.520 237 L N 0.385 121.549 121.223 -0.098 0.000 2.516 237 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 237 L C 0.823 177.658 176.870 -0.058 0.000 1.246 237 L CA 0.802 55.589 54.840 -0.090 0.000 0.844 237 L CB 0.360 42.322 42.059 -0.162 0.000 1.106 237 L HN 0.407 nan 8.230 nan 0.000 0.509 238 E N 2.261 122.447 120.200 -0.022 0.000 2.390 238 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 238 E C -2.467 174.148 176.600 0.024 0.000 0.939 238 E CA -1.826 54.573 56.400 -0.002 0.000 0.769 238 E CB 1.582 31.281 29.700 -0.003 0.000 1.251 238 E HN 0.323 nan 8.360 nan 0.000 0.450 239 P HA 0.063 nan 4.420 nan 0.000 0.267 239 P C -2.416 174.910 177.300 0.042 0.000 1.201 239 P CA -0.673 62.455 63.100 0.046 0.000 0.775 239 P CB -0.260 31.465 31.700 0.043 0.000 0.854 240 P HA 0.463 nan 4.420 nan 0.000 0.285 240 P C -1.467 175.865 177.300 0.053 0.000 1.259 240 P CA -0.345 62.789 63.100 0.056 0.000 0.794 240 P CB 1.086 32.821 31.700 0.059 0.000 0.940 241 A N 3.510 126.364 122.820 0.058 0.000 2.520 241 A HA 0.628 4.947 4.320 -0.000 0.000 0.298 241 A C -0.897 176.687 177.584 0.000 0.000 1.051 241 A CA -0.670 51.404 52.037 0.061 0.000 0.690 241 A CB 1.209 20.296 19.000 0.146 0.000 1.281 241 A HN 0.396 nan 8.150 nan 0.000 0.402 242 I N 2.312 122.852 120.570 -0.051 0.000 2.353 242 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 242 I C -0.341 175.682 176.117 -0.157 0.000 0.992 242 I CA -0.371 60.834 61.300 -0.160 0.000 1.268 242 I CB 1.480 39.365 38.000 -0.192 0.000 1.387 242 I HN 0.339 nan 8.210 nan 0.000 0.478 243 V N 7.223 127.003 119.914 -0.223 0.000 2.398 243 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 243 V C -0.027 175.910 176.094 -0.262 0.000 1.026 243 V CA -0.707 61.356 62.300 -0.395 0.000 0.868 243 V CB 2.260 33.785 31.823 -0.497 0.000 0.982 243 V HN 0.504 nan 8.190 nan 0.000 0.443 244 V N 6.552 126.317 119.914 -0.248 0.000 2.555 244 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 244 V C -0.618 175.396 176.094 -0.133 0.000 1.038 244 V CA -0.241 61.971 62.300 -0.145 0.000 0.887 244 V CB 2.228 34.001 31.823 -0.084 0.000 0.991 244 V HN 0.636 nan 8.190 nan 0.000 0.434 245 V N 6.195 126.056 119.914 -0.089 0.000 2.555 245 V HA 1.040 5.160 4.120 -0.000 0.000 0.302 245 V C 0.484 176.558 176.094 -0.033 0.000 1.038 245 V CA 0.470 62.737 62.300 -0.056 0.000 0.887 245 V CB 0.932 32.736 31.823 -0.032 0.000 0.991 245 V HN 1.542 nan 8.190 nan 0.000 0.434 246 G N 3.259 112.048 108.800 -0.017 0.000 2.357 246 G HA2 0.027 3.987 3.960 -0.000 0.000 0.643 246 G HA3 0.027 3.987 3.960 -0.000 0.000 0.643 246 G C 0.013 174.915 174.900 0.003 0.000 1.358 246 G CA -0.383 44.715 45.100 -0.005 0.000 0.986 246 G HN 0.464 nan 8.290 nan 0.000 0.620 247 E N -0.355 119.853 120.200 0.013 0.000 2.147 247 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 247 E C 2.941 179.550 176.600 0.014 0.000 1.005 247 E CA 1.973 58.384 56.400 0.018 0.000 0.810 247 E CB -0.561 29.157 29.700 0.030 0.000 0.736 247 E HN 1.181 nan 8.360 nan 0.000 0.460 248 V N -0.738 119.187 119.914 0.018 0.000 2.660 248 V HA -0.230 3.890 4.120 -0.000 0.000 0.257 248 V C 2.406 178.497 176.094 -0.006 0.000 1.088 248 V CA 1.487 63.791 62.300 0.006 0.000 1.106 248 V CB -1.278 30.559 31.823 0.023 0.000 0.686 248 V HN -0.001 nan 8.190 nan 0.000 0.481 249 V N 0.441 120.354 119.914 -0.001 0.000 2.392 249 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 249 V C 2.907 179.000 176.094 -0.000 0.000 1.059 249 V CA 2.479 64.779 62.300 0.001 0.000 1.051 249 V CB -0.999 30.826 31.823 0.002 0.000 0.658 249 V HN 0.514 nan 8.190 nan 0.000 0.455 250 R N -0.343 120.155 120.500 -0.003 0.000 2.159 250 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 250 R C 2.147 178.436 176.300 -0.017 0.000 1.131 250 R CA 1.199 57.296 56.100 -0.005 0.000 0.982 250 R CB -0.404 29.896 30.300 -0.001 0.000 0.868 250 R HN 0.453 nan 8.270 nan 0.000 0.453 251 L N 0.177 121.378 121.223 -0.036 0.000 2.376 251 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 251 L C 2.622 179.479 176.870 -0.022 0.000 1.133 251 L CA 0.692 55.498 54.840 -0.057 0.000 0.816 251 L CB -0.353 41.635 42.059 -0.118 0.000 0.933 251 L HN 0.170 nan 8.230 nan 0.000 0.449 252 R N 1.080 121.576 120.500 -0.006 0.000 2.081 252 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 252 R C 2.287 178.589 176.300 0.002 0.000 1.131 252 R CA 1.467 57.570 56.100 0.005 0.000 0.960 252 R CB -0.258 30.047 30.300 0.007 0.000 0.856 252 R HN 0.297 nan 8.270 nan 0.000 0.436 253 A N 0.146 122.965 122.820 -0.000 0.000 2.076 253 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 253 A C 2.085 179.671 177.584 0.004 0.000 1.160 253 A CA 1.779 53.817 52.037 0.001 0.000 0.653 253 A CB -0.432 18.568 19.000 0.001 0.000 0.801 253 A HN 0.588 nan 8.150 nan 0.000 0.455 254 A N -1.778 121.044 122.820 0.004 0.000 2.167 254 A HA 0.518 4.837 4.320 -0.000 0.000 0.208 254 A C 1.382 178.982 177.584 0.027 0.000 1.198 254 A CA 0.314 52.356 52.037 0.009 0.000 0.863 254 A CB 0.207 19.203 19.000 -0.005 0.000 0.904 254 A HN 0.358 nan 8.150 nan 0.000 0.484 255 L N -0.024 121.223 121.223 0.039 0.000 3.069 255 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 255 L C -0.140 176.823 176.870 0.156 0.000 1.201 255 L CA -0.121 54.776 54.840 0.094 0.000 1.015 255 L CB 0.528 42.634 42.059 0.078 0.000 1.371 255 L HN 0.169 nan 8.230 nan 0.000 0.574 256 D N 1.365 121.805 120.400 0.066 0.000 2.498 256 D HA -0.061 4.579 4.640 -0.000 0.000 0.229 256 D C 1.321 177.598 176.300 -0.039 0.000 1.188 256 D CA -0.351 53.632 54.000 -0.028 0.000 1.028 256 D CB 0.263 41.029 40.800 -0.056 0.000 1.087 256 D HN 0.298 nan 8.370 nan 0.000 0.510 257 W N 2.966 124.240 121.300 -0.045 0.000 2.436 257 W HA -0.072 4.588 4.660 -0.000 0.000 0.284 257 W C 1.193 177.677 176.519 -0.058 0.000 1.225 257 W CA 0.041 57.353 57.345 -0.056 0.000 1.271 257 W CB -0.935 28.478 29.460 -0.078 0.000 1.114 257 W HN 0.212 nan 8.180 nan 0.000 0.559 258 I N 2.014 122.037 120.570 -0.911 0.000 2.179 258 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 258 I C 2.958 178.919 176.117 -0.260 0.000 1.088 258 I CA 1.966 62.881 61.300 -0.641 0.000 1.357 258 I CB -1.367 36.161 38.000 -0.787 0.000 1.051 258 I HN 0.033 nan 8.210 nan 0.000 0.409 259 G N 0.813 109.487 108.800 -0.211 0.000 2.476 259 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 259 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 259 G C 1.856 176.724 174.900 -0.053 0.000 1.164 259 G CA 0.988 46.025 45.100 -0.104 0.000 0.768 259 G HN 0.513 nan 8.290 nan 0.000 0.560 260 A N 0.394 123.199 122.820 -0.025 0.000 2.032 260 A HA 0.004 4.323 4.320 -0.000 0.000 0.221 260 A C 2.436 180.033 177.584 0.021 0.000 1.165 260 A CA 1.500 53.548 52.037 0.018 0.000 0.645 260 A CB -0.340 18.699 19.000 0.065 0.000 0.807 260 A HN 0.412 nan 8.150 nan 0.000 0.453 261 L N -0.661 120.569 121.223 0.012 0.000 2.056 261 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 261 L C 1.233 178.107 176.870 0.005 0.000 1.078 261 L CA 0.723 55.575 54.840 0.021 0.000 0.749 261 L CB -0.634 41.436 42.059 0.018 0.000 0.901 261 L HN 0.345 nan 8.230 nan 0.000 0.433 262 D N -0.228 120.165 120.400 -0.012 0.000 2.315 262 D HA 0.018 4.658 4.640 -0.000 0.000 0.275 262 D C 1.279 177.576 176.300 -0.006 0.000 1.218 262 D CA 0.610 54.605 54.000 -0.010 0.000 1.040 262 D CB 0.133 40.922 40.800 -0.019 0.000 1.123 262 D HN 0.063 nan 8.370 nan 0.000 0.541 263 G N -0.506 108.290 108.800 -0.006 0.000 2.776 263 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 263 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 263 G C 0.800 175.700 174.900 -0.001 0.000 1.145 263 G CA -0.060 45.039 45.100 -0.002 0.000 0.791 263 G HN 0.105 nan 8.290 nan 0.000 0.530 264 R N 0.805 121.302 120.500 -0.004 0.000 2.522 264 R HA 0.112 4.452 4.340 -0.000 0.000 0.284 264 R C -0.184 176.119 176.300 0.004 0.000 1.032 264 R CA 0.112 56.210 56.100 -0.004 0.000 1.049 264 R CB 0.300 30.592 30.300 -0.013 0.000 0.956 264 R HN 0.019 nan 8.270 nan 0.000 0.422 265 K N 4.501 124.903 120.400 0.004 0.000 2.250 265 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 265 K C -0.633 175.973 176.600 0.009 0.000 1.098 265 K CA -0.564 55.728 56.287 0.008 0.000 0.916 265 K CB 0.516 33.020 32.500 0.006 0.000 1.209 265 K HN 0.216 nan 8.250 nan 0.000 0.461 266 L N 3.008 124.240 121.223 0.015 0.000 2.380 266 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 266 L C 0.602 177.480 176.870 0.014 0.000 1.138 266 L CA 0.459 55.309 54.840 0.017 0.000 0.832 266 L CB 0.807 42.884 42.059 0.029 0.000 1.124 266 L HN 0.667 nan 8.230 nan 0.000 0.454 267 A N 3.123 125.950 122.820 0.011 0.000 2.378 267 A HA 0.915 5.235 4.320 -0.000 0.000 0.293 267 A C -0.322 177.268 177.584 0.010 0.000 1.250 267 A CA 0.009 52.052 52.037 0.010 0.000 0.915 267 A CB 0.489 19.494 19.000 0.007 0.000 1.402 267 A HN 0.794 nan 8.150 nan 0.000 0.502 268 A N -0.766 122.060 122.820 0.010 0.000 2.320 268 A HA 0.562 4.882 4.320 -0.000 0.000 0.334 268 A C 0.648 178.238 177.584 0.010 0.000 1.147 268 A CA -0.007 52.037 52.037 0.012 0.000 0.820 268 A CB 0.315 19.324 19.000 0.015 0.000 1.218 268 A HN 0.821 nan 8.150 nan 0.000 0.482 269 D N 1.444 121.851 120.400 0.012 0.000 2.251 269 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 269 D C -1.314 174.991 176.300 0.009 0.000 1.047 269 D CA 1.677 55.680 54.000 0.005 0.000 0.920 269 D CB -2.446 38.362 40.800 0.014 0.000 1.186 269 D HN 0.450 nan 8.370 nan 0.000 0.482 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.111 63.100 0.019 0.000 0.800 270 P CB 0.000 31.716 31.700 0.026 0.000 0.726