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 2c2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 5.495 126.112 120.570 0.079 0.000 2.448 2 I HA 0.428 4.576 4.170 -0.037 0.000 0.281 2 I C -0.922 175.266 176.117 0.119 0.000 1.027 2 I CA -0.885 60.476 61.300 0.102 0.000 1.111 2 I CB 1.963 40.022 38.000 0.097 0.000 1.236 2 I HN 0.398 nan 8.210 nan 0.000 0.452 3 V N 7.233 127.233 119.914 0.144 0.000 2.370 3 V HA 0.349 4.447 4.120 -0.037 0.000 0.279 3 V C -0.032 176.182 176.094 0.200 0.000 1.029 3 V CA -0.509 61.899 62.300 0.179 0.000 0.870 3 V CB 2.062 34.012 31.823 0.211 0.000 0.984 3 V HN 0.502 nan 8.190 nan 0.000 0.451 4 L N 6.078 127.412 121.223 0.185 0.000 2.272 4 L HA 0.603 4.921 4.340 -0.037 0.000 0.289 4 L C -1.003 175.977 176.870 0.182 0.000 1.032 4 L CA -0.410 54.522 54.840 0.152 0.000 0.810 4 L CB 1.026 43.136 42.059 0.085 0.000 1.205 4 L HN 0.643 nan 8.230 nan 0.000 0.422 5 F N 5.650 125.582 119.950 -0.030 0.000 2.492 5 F HA 0.714 5.219 4.527 -0.037 0.000 0.327 5 F C -1.135 174.549 175.800 -0.193 0.000 1.079 5 F CA -0.560 57.337 58.000 -0.172 0.000 0.967 5 F CB 1.760 40.649 39.000 -0.186 0.000 1.169 5 F HN 0.092 nan 8.300 nan 0.000 0.472 6 V N 4.770 124.000 119.914 -1.140 0.000 2.686 6 V HA 0.362 4.460 4.120 -0.037 0.000 0.306 6 V C -1.463 173.921 176.094 -1.184 0.000 1.065 6 V CA -0.809 60.970 62.300 -0.868 0.000 0.894 6 V CB 1.757 33.329 31.823 -0.418 0.000 1.004 6 V HN 0.746 nan 8.190 nan 0.000 0.424 7 D N 3.798 123.732 120.400 -0.775 0.000 2.620 7 D HA 0.343 4.961 4.640 -0.037 0.000 0.252 7 D C -0.924 175.263 176.300 -0.189 0.000 1.207 7 D CA -0.425 53.211 54.000 -0.607 0.000 0.884 7 D CB 1.439 42.001 40.800 -0.397 0.000 1.262 7 D HN 0.177 nan 8.370 nan 0.000 0.552 8 F N 2.186 121.919 119.950 -0.362 0.000 2.571 8 F HA 0.116 4.620 4.527 -0.038 0.000 0.384 8 F C 1.387 177.115 175.800 -0.119 0.000 1.058 8 F CA -0.487 57.322 58.000 -0.317 0.000 1.200 8 F CB -0.068 38.529 39.000 -0.671 0.000 1.077 8 F HN 0.142 nan 8.300 nan 0.000 0.558 9 D N 3.207 123.703 120.400 0.160 0.000 2.443 9 D HA -0.066 4.552 4.640 -0.037 0.000 0.239 9 D C 0.669 177.137 176.300 0.279 0.000 1.136 9 D CA 0.029 54.194 54.000 0.274 0.000 0.879 9 D CB 0.257 41.241 40.800 0.307 0.000 1.195 9 D HN 0.687 nan 8.370 nan 0.000 0.443 10 Y N 0.278 120.718 120.300 0.233 0.000 2.913 10 Y HA -0.351 4.175 4.550 -0.039 0.000 0.225 10 Y C 0.907 176.912 175.900 0.174 0.000 1.026 10 Y CA -0.516 57.674 58.100 0.149 0.000 0.925 10 Y CB -1.837 36.721 38.460 0.164 0.000 1.057 10 Y HN 0.263 nan 8.280 nan 0.000 0.519 11 F N 1.569 121.463 119.950 -0.094 0.000 2.054 11 F HA -0.395 4.112 4.527 -0.033 0.000 0.294 11 F C 2.131 177.873 175.800 -0.098 0.000 1.126 11 F CA 2.116 60.073 58.000 -0.073 0.000 1.226 11 F CB -1.097 37.974 39.000 0.117 0.000 0.947 11 F HN 0.396 nan 8.300 nan 0.000 0.509 12 Y N 0.216 120.231 120.300 -0.475 0.000 2.053 12 Y HA -0.187 4.340 4.550 -0.039 0.000 0.277 12 Y C 2.741 178.265 175.900 -0.627 0.000 1.159 12 Y CA 1.008 58.539 58.100 -0.949 0.000 1.125 12 Y CB -1.875 36.158 38.460 -0.712 0.000 0.969 12 Y HN 0.183 nan 8.280 nan 0.000 0.492 13 A N -0.046 122.713 122.820 -0.102 0.000 1.873 13 A HA -0.339 3.959 4.320 -0.037 0.000 0.218 13 A C 2.339 179.887 177.584 -0.059 0.000 1.193 13 A CA 2.340 54.380 52.037 0.006 0.000 0.629 13 A CB -1.139 17.995 19.000 0.224 0.000 0.826 13 A HN 0.584 nan 8.150 nan 0.000 0.447 14 Q N -0.407 119.189 119.800 -0.340 0.000 2.030 14 Q HA -0.157 4.161 4.340 -0.037 0.000 0.204 14 Q C 1.994 177.851 176.000 -0.238 0.000 0.986 14 Q CA 2.329 57.827 55.803 -0.508 0.000 0.843 14 Q CB -0.347 27.770 28.738 -1.035 0.000 0.904 14 Q HN 0.371 nan 8.270 nan 0.000 0.420 15 V N 1.774 121.524 119.914 -0.273 0.000 2.313 15 V HA -0.304 3.794 4.120 -0.037 0.000 0.253 15 V C 2.285 178.329 176.094 -0.085 0.000 1.070 15 V CA 2.234 64.420 62.300 -0.190 0.000 1.057 15 V CB -0.650 30.989 31.823 -0.306 0.000 0.653 15 V HN 0.443 nan 8.190 nan 0.000 0.450 16 E N -0.204 119.947 120.200 -0.083 0.000 2.265 16 E HA -0.200 4.128 4.350 -0.037 0.000 0.196 16 E C 2.090 178.697 176.600 0.013 0.000 0.996 16 E CA 0.959 57.361 56.400 0.003 0.000 0.832 16 E CB -0.170 29.542 29.700 0.019 0.000 0.756 16 E HN 0.736 nan 8.360 nan 0.000 0.491 17 E N 0.053 120.256 120.200 0.005 0.000 2.435 17 E HA -0.027 4.301 4.350 -0.037 0.000 0.195 17 E C 1.845 178.454 176.600 0.016 0.000 1.029 17 E CA 0.095 56.515 56.400 0.033 0.000 0.865 17 E CB 0.422 30.166 29.700 0.074 0.000 0.833 17 E HN 0.019 nan 8.360 nan 0.000 0.510 18 V N 0.532 120.442 119.914 -0.006 0.000 2.599 18 V HA -0.124 3.974 4.120 -0.037 0.000 0.245 18 V C 1.615 177.711 176.094 0.003 0.000 1.046 18 V CA 0.901 63.197 62.300 -0.006 0.000 1.065 18 V CB 0.032 31.842 31.823 -0.021 0.000 0.703 18 V HN 0.201 nan 8.190 nan 0.000 0.464 19 L N 0.383 121.611 121.223 0.007 0.000 2.554 19 L HA 0.186 4.504 4.340 -0.037 0.000 0.226 19 L C 0.992 177.871 176.870 0.016 0.000 1.137 19 L CA 1.194 56.041 54.840 0.011 0.000 0.863 19 L CB -0.861 41.207 42.059 0.016 0.000 0.985 19 L HN 0.471 nan 8.230 nan 0.000 0.451 20 N N -0.453 118.258 118.700 0.019 0.000 2.884 20 N HA 0.096 4.814 4.740 -0.037 0.000 0.211 20 N C -2.174 173.352 175.510 0.027 0.000 1.442 20 N CA -0.566 52.498 53.050 0.024 0.000 0.757 20 N CB 1.106 39.611 38.487 0.029 0.000 1.461 20 N HN -0.209 nan 8.380 nan 0.000 0.557 21 P HA -0.189 nan 4.420 nan 0.000 0.222 21 P C 1.316 178.636 177.300 0.033 0.000 1.142 21 P CA 1.120 64.237 63.100 0.028 0.000 0.788 21 P CB 0.117 31.830 31.700 0.021 0.000 0.767 22 S N -0.720 114.998 115.700 0.030 0.000 2.500 22 S HA -0.089 4.359 4.470 -0.037 0.000 0.239 22 S C 1.842 176.465 174.600 0.038 0.000 0.989 22 S CA 0.683 58.901 58.200 0.031 0.000 0.951 22 S CB -1.367 61.850 63.200 0.028 0.000 0.759 22 S HN 0.171 nan 8.310 nan 0.000 0.523 23 L N -0.510 120.740 121.223 0.045 0.000 2.375 23 L HA 0.289 4.607 4.340 -0.037 0.000 0.215 23 L C 1.170 178.077 176.870 0.061 0.000 1.108 23 L CA -0.033 54.839 54.840 0.053 0.000 0.830 23 L CB -0.409 41.684 42.059 0.057 0.000 0.959 23 L HN 0.110 nan 8.230 nan 0.000 0.457 24 K N 1.342 121.781 120.400 0.064 0.000 2.489 24 K HA 0.194 4.492 4.320 -0.037 0.000 0.278 24 K C 1.000 177.631 176.600 0.053 0.000 1.000 24 K CA 0.999 57.329 56.287 0.071 0.000 1.012 24 K CB 0.287 32.828 32.500 0.070 0.000 0.903 24 K HN 0.259 nan 8.250 nan 0.000 0.485 25 G N 2.386 111.215 108.800 0.048 0.000 2.175 25 G HA2 -0.214 3.724 3.960 -0.037 0.000 0.244 25 G HA3 -0.214 3.724 3.960 -0.037 0.000 0.244 25 G C -0.050 174.879 174.900 0.049 0.000 0.982 25 G CA 0.302 45.425 45.100 0.039 0.000 0.641 25 G HN 0.552 nan 8.290 nan 0.000 0.527 26 K N 0.586 121.018 120.400 0.053 0.000 2.328 26 K HA 0.557 4.855 4.320 -0.037 0.000 0.246 26 K C -2.917 173.717 176.600 0.058 0.000 0.955 26 K CA -2.194 54.129 56.287 0.059 0.000 0.817 26 K CB 2.391 34.924 32.500 0.054 0.000 1.208 26 K HN -0.094 nan 8.250 nan 0.000 0.432 27 P HA 0.114 nan 4.420 nan 0.000 0.271 27 P C -0.941 176.355 177.300 -0.007 0.000 1.233 27 P CA -0.259 62.867 63.100 0.043 0.000 0.764 27 P CB 0.662 32.410 31.700 0.081 0.000 0.825 28 V N 5.348 125.248 119.914 -0.023 0.000 2.555 28 V HA 0.440 4.538 4.120 -0.037 0.000 0.302 28 V C -0.051 175.967 176.094 -0.127 0.000 1.038 28 V CA -0.599 61.674 62.300 -0.045 0.000 0.887 28 V CB 2.425 34.271 31.823 0.039 0.000 0.991 28 V HN 0.160 nan 8.190 nan 0.000 0.434 29 V N 4.875 124.649 119.914 -0.233 0.000 2.462 29 V HA 0.340 4.438 4.120 -0.037 0.000 0.288 29 V C -0.213 175.799 176.094 -0.136 0.000 1.020 29 V CA -0.635 61.494 62.300 -0.286 0.000 0.857 29 V CB 1.732 33.140 31.823 -0.691 0.000 1.013 29 V HN 0.599 nan 8.190 nan 0.000 0.431 30 V N 3.648 123.536 119.914 -0.043 0.000 2.614 30 V HA 0.342 4.440 4.120 -0.037 0.000 0.291 30 V C 0.313 176.412 176.094 0.008 0.000 1.049 30 V CA 0.120 62.441 62.300 0.035 0.000 1.038 30 V CB 1.075 32.949 31.823 0.086 0.000 0.980 30 V HN 1.007 nan 8.190 nan 0.000 0.481 31 C N 3.458 122.758 119.300 0.000 0.000 2.971 31 C HA 0.756 5.194 4.460 -0.037 0.000 0.310 31 C C -0.094 174.754 174.990 -0.238 0.000 1.285 31 C CA -0.769 58.127 59.018 -0.203 0.000 1.593 31 C CB 1.932 29.372 27.740 -0.501 0.000 2.076 31 C HN 0.818 nan 8.230 nan 0.000 0.472 32 V N 0.151 119.864 119.914 -0.335 0.000 2.349 32 V HA 0.664 4.762 4.120 -0.037 0.000 0.284 32 V C -1.129 174.792 176.094 -0.289 0.000 1.014 32 V CA -0.234 61.962 62.300 -0.172 0.000 0.826 32 V CB 0.420 32.217 31.823 -0.043 0.000 1.009 32 V HN 0.639 nan 8.190 nan 0.000 0.431 33 F N 3.906 123.881 119.950 0.042 0.000 2.411 33 F HA 0.510 5.023 4.527 -0.023 0.000 0.350 33 F C 1.746 177.556 175.800 0.016 0.000 1.114 33 F CA 0.191 58.205 58.000 0.023 0.000 1.135 33 F CB 2.166 41.170 39.000 0.006 0.000 1.120 33 F HN 0.730 nan 8.300 nan 0.000 0.495 34 S N 1.414 117.206 115.700 0.153 0.000 2.425 34 S HA 0.207 4.655 4.470 -0.037 0.000 0.225 34 S C 1.786 176.446 174.600 0.100 0.000 1.024 34 S CA 0.549 58.809 58.200 0.099 0.000 0.951 34 S CB -0.187 63.049 63.200 0.060 0.000 0.796 34 S HN 1.248 nan 8.310 nan 0.000 0.498 35 G N 1.839 110.699 108.800 0.099 0.000 2.217 35 G HA2 -0.320 3.618 3.960 -0.037 0.000 0.246 35 G HA3 -0.320 3.618 3.960 -0.037 0.000 0.246 35 G C 0.538 175.491 174.900 0.088 0.000 0.990 35 G CA 0.148 45.272 45.100 0.041 0.000 0.627 35 G HN 0.667 nan 8.290 nan 0.000 0.522 36 R N 0.114 120.690 120.500 0.126 0.000 4.806 36 R HA 0.397 4.716 4.340 -0.037 0.000 0.194 36 R C -0.034 176.426 176.300 0.268 0.000 2.211 36 R CA -0.234 55.976 56.100 0.183 0.000 1.801 36 R CB -1.313 29.051 30.300 0.106 0.000 1.251 36 R HN 0.569 nan 8.270 nan 0.000 0.747 37 F N -0.119 119.858 119.950 0.045 0.000 2.057 37 F HA -0.232 4.279 4.527 -0.027 0.000 0.415 37 F C 0.312 176.139 175.800 0.045 0.000 1.176 37 F CA 1.099 59.122 58.000 0.037 0.000 1.347 37 F CB -0.404 38.611 39.000 0.025 0.000 2.135 37 F HN 0.426 nan 8.300 nan 0.000 0.730 38 E N 2.999 123.153 120.200 -0.078 0.000 1.767 38 E HA -0.194 4.134 4.350 -0.037 0.000 0.366 38 E C 0.767 177.406 176.600 0.066 0.000 0.645 38 E CA 1.749 58.135 56.400 -0.024 0.000 1.357 38 E CB -0.013 29.665 29.700 -0.038 0.000 0.449 38 E HN 0.606 nan 8.360 nan 0.000 0.392 39 D N -0.622 119.845 120.400 0.112 0.000 2.229 39 D HA -0.207 4.411 4.640 -0.037 0.000 0.162 39 D C -0.235 176.165 176.300 0.166 0.000 1.436 39 D CA 1.598 55.696 54.000 0.162 0.000 1.324 39 D CB -1.614 39.229 40.800 0.072 0.000 1.258 39 D HN 0.599 nan 8.370 nan 0.000 0.477 40 S N 0.365 116.146 115.700 0.135 0.000 2.558 40 S HA 0.433 4.881 4.470 -0.037 0.000 0.291 40 S C 0.931 175.579 174.600 0.079 0.000 1.306 40 S CA 0.837 59.094 58.200 0.095 0.000 1.056 40 S CB 1.920 65.175 63.200 0.092 0.000 0.836 40 S HN 1.043 nan 8.310 nan 0.000 0.504 41 G N 1.231 110.036 108.800 0.008 0.000 2.288 41 G HA2 0.578 4.516 3.960 -0.037 0.000 0.227 41 G HA3 0.578 4.516 3.960 -0.037 0.000 0.227 41 G C -0.772 174.081 174.900 -0.078 0.000 1.339 41 G CA -0.043 45.022 45.100 -0.058 0.000 1.057 41 G HN 1.780 nan 8.290 nan 0.000 0.470 42 A N -2.094 120.648 122.820 -0.130 0.000 2.593 42 A HA 0.928 5.226 4.320 -0.037 0.000 0.304 42 A C -1.334 176.182 177.584 -0.114 0.000 1.233 42 A CA 0.169 52.153 52.037 -0.088 0.000 0.661 42 A CB 1.087 20.055 19.000 -0.052 0.000 1.338 42 A HN 1.872 nan 8.150 nan 0.000 0.495 43 V N -0.082 119.792 119.914 -0.067 0.000 2.628 43 V HA 0.627 4.725 4.120 -0.037 0.000 0.306 43 V C 1.026 177.095 176.094 -0.041 0.000 1.045 43 V CA 0.200 62.464 62.300 -0.060 0.000 0.905 43 V CB 1.185 32.981 31.823 -0.044 0.000 0.997 43 V HN 1.398 nan 8.190 nan 0.000 0.436 44 A N 3.025 125.835 122.820 -0.017 0.000 1.901 44 A HA 0.437 4.735 4.320 -0.037 0.000 0.210 44 A C 1.006 178.542 177.584 -0.080 0.000 1.208 44 A CA 1.284 53.326 52.037 0.009 0.000 0.644 44 A CB 0.321 19.429 19.000 0.180 0.000 0.863 44 A HN 0.881 nan 8.150 nan 0.000 0.454 45 T N -2.964 111.548 114.554 -0.069 0.000 2.749 45 T HA 0.577 4.905 4.350 -0.037 0.000 0.310 45 T C -1.889 172.769 174.700 -0.070 0.000 1.496 45 T CA 0.184 62.222 62.100 -0.103 0.000 1.006 45 T CB 1.258 70.033 68.868 -0.155 0.000 1.457 45 T HN 1.364 nan 8.240 nan 0.000 0.497 46 A N 2.487 125.260 122.820 -0.078 0.000 2.520 46 A HA 0.728 5.026 4.320 -0.037 0.000 0.298 46 A C -0.390 177.147 177.584 -0.078 0.000 1.051 46 A CA -0.892 51.096 52.037 -0.081 0.000 0.690 46 A CB 1.223 20.151 19.000 -0.120 0.000 1.281 46 A HN 1.106 nan 8.150 nan 0.000 0.402 47 N N 0.509 119.198 118.700 -0.019 0.000 2.326 47 N HA 0.137 4.855 4.740 -0.037 0.000 0.239 47 N C 0.353 175.702 175.510 -0.268 0.000 1.301 47 N CA 0.103 53.061 53.050 -0.154 0.000 0.909 47 N CB -0.103 38.326 38.487 -0.096 0.000 1.156 47 N HN 0.556 nan 8.380 nan 0.000 0.462 48 Y N -0.958 119.049 120.300 -0.488 0.000 2.256 48 Y HA -0.133 4.394 4.550 -0.037 0.000 0.288 48 Y C 2.007 177.759 175.900 -0.246 0.000 1.155 48 Y CA 1.423 59.329 58.100 -0.324 0.000 1.203 48 Y CB -0.421 37.835 38.460 -0.339 0.000 0.980 48 Y HN 0.581 nan 8.280 nan 0.000 0.530 49 E N 0.060 120.228 120.200 -0.053 0.000 2.070 49 E HA -0.236 4.092 4.350 -0.037 0.000 0.197 49 E C 2.423 179.012 176.600 -0.018 0.000 1.004 49 E CA 1.560 57.943 56.400 -0.028 0.000 0.805 49 E CB -0.606 29.113 29.700 0.032 0.000 0.744 49 E HN 0.422 nan 8.360 nan 0.000 0.451 50 A N 0.676 123.489 122.820 -0.012 0.000 1.898 50 A HA -0.159 4.139 4.320 -0.037 0.000 0.216 50 A C 2.058 179.620 177.584 -0.036 0.000 1.181 50 A CA 1.464 53.519 52.037 0.031 0.000 0.620 50 A CB -0.364 18.611 19.000 -0.042 0.000 0.819 50 A HN 0.080 nan 8.150 nan 0.000 0.442 51 R N 0.378 120.786 120.500 -0.153 0.000 2.091 51 R HA -0.169 4.149 4.340 -0.037 0.000 0.238 51 R C 1.886 178.062 176.300 -0.207 0.000 1.136 51 R CA 1.685 57.669 56.100 -0.192 0.000 0.959 51 R CB -0.420 29.692 30.300 -0.314 0.000 0.856 51 R HN 0.752 nan 8.270 nan 0.000 0.437 52 K N -0.230 119.969 120.400 -0.336 0.000 2.574 52 K HA -0.085 4.213 4.320 -0.037 0.000 0.193 52 K C 0.514 176.763 176.600 -0.584 0.000 1.035 52 K CA 1.096 57.100 56.287 -0.472 0.000 0.982 52 K CB 0.053 32.215 32.500 -0.564 0.000 0.795 52 K HN 0.214 nan 8.250 nan 0.000 0.491 53 F N -0.208 119.728 119.950 -0.024 0.000 2.688 53 F HA 0.316 4.822 4.527 -0.035 0.000 0.310 53 F C 1.241 177.034 175.800 -0.012 0.000 1.098 53 F CA -0.200 57.793 58.000 -0.012 0.000 1.228 53 F CB 1.734 40.732 39.000 -0.002 0.000 1.042 53 F HN 0.256 nan 8.300 nan 0.000 0.557 54 G N 0.267 109.110 108.800 0.072 0.000 2.211 54 G HA2 -0.221 3.717 3.960 -0.037 0.000 0.201 54 G HA3 -0.221 3.717 3.960 -0.037 0.000 0.201 54 G C -0.135 174.780 174.900 0.024 0.000 0.997 54 G CA -0.263 44.862 45.100 0.042 0.000 0.652 54 G HN 0.027 nan 8.290 nan 0.000 0.500 55 V N 2.937 122.868 119.914 0.029 0.000 2.389 55 V HA 0.523 4.621 4.120 -0.037 0.000 0.264 55 V C 0.668 176.730 176.094 -0.054 0.000 1.049 55 V CA 0.626 62.929 62.300 0.004 0.000 0.932 55 V CB 0.592 32.427 31.823 0.020 0.000 1.011 55 V HN 0.672 nan 8.190 nan 0.000 0.475 56 K N 4.065 124.433 120.400 -0.054 0.000 2.279 56 K HA 0.947 5.245 4.320 -0.037 0.000 0.238 56 K C -0.398 176.159 176.600 -0.072 0.000 1.084 56 K CA -0.989 55.249 56.287 -0.082 0.000 0.885 56 K CB 1.629 34.084 32.500 -0.075 0.000 1.319 56 K HN 0.460 nan 8.250 nan 0.000 0.494 57 A N -0.236 122.535 122.820 -0.082 0.000 2.366 57 A HA 0.532 4.830 4.320 -0.037 0.000 0.272 57 A C 0.953 178.504 177.584 -0.054 0.000 1.135 57 A CA 0.427 52.420 52.037 -0.073 0.000 0.804 57 A CB -0.642 18.304 19.000 -0.090 0.000 1.064 57 A HN 1.152 nan 8.150 nan 0.000 0.499 58 G N 1.215 109.989 108.800 -0.044 0.000 2.218 58 G HA2 -0.172 3.766 3.960 -0.037 0.000 0.216 58 G HA3 -0.172 3.766 3.960 -0.037 0.000 0.216 58 G C 0.345 175.230 174.900 -0.026 0.000 0.994 58 G CA 0.054 45.134 45.100 -0.033 0.000 0.637 58 G HN 1.749 nan 8.290 nan 0.000 0.505 59 I N -0.501 120.056 120.570 -0.022 0.000 2.713 59 I HA 0.715 4.863 4.170 -0.037 0.000 0.300 59 I C -2.411 173.702 176.117 -0.007 0.000 1.009 59 I CA -2.631 58.663 61.300 -0.010 0.000 1.305 59 I CB 1.336 39.337 38.000 0.001 0.000 1.430 59 I HN -0.137 nan 8.210 nan 0.000 0.546 60 P HA 0.218 nan 4.420 nan 0.000 0.267 60 P C 0.781 178.089 177.300 0.014 0.000 1.205 60 P CA 0.032 63.133 63.100 0.000 0.000 0.765 60 P CB 0.624 32.328 31.700 0.006 0.000 0.828 61 I N 2.493 123.064 120.570 0.001 0.000 2.381 61 I HA -0.283 3.865 4.170 -0.037 0.000 0.255 61 I C 1.900 178.043 176.117 0.044 0.000 1.140 61 I CA 1.410 62.730 61.300 0.033 0.000 1.404 61 I CB -0.348 37.643 38.000 -0.015 0.000 1.075 61 I HN 0.223 nan 8.210 nan 0.000 0.433 62 V N 0.304 120.233 119.914 0.026 0.000 2.283 62 V HA -0.185 3.913 4.120 -0.037 0.000 0.243 62 V C 2.402 178.507 176.094 0.019 0.000 1.039 62 V CA 1.626 63.934 62.300 0.013 0.000 1.016 62 V CB -0.555 31.278 31.823 0.016 0.000 0.650 62 V HN 0.364 nan 8.190 nan 0.000 0.449 63 E N 0.507 120.723 120.200 0.026 0.000 2.265 63 E HA -0.138 4.190 4.350 -0.037 0.000 0.196 63 E C 2.203 178.834 176.600 0.051 0.000 0.996 63 E CA 1.338 57.756 56.400 0.030 0.000 0.832 63 E CB -0.393 29.321 29.700 0.023 0.000 0.756 63 E HN 0.592 nan 8.360 nan 0.000 0.491 64 A N 1.336 124.204 122.820 0.080 0.000 1.930 64 A HA -0.092 4.206 4.320 -0.037 0.000 0.215 64 A C 2.001 179.693 177.584 0.179 0.000 1.176 64 A CA 0.891 53.012 52.037 0.140 0.000 0.632 64 A CB -0.153 18.968 19.000 0.202 0.000 0.819 64 A HN 0.056 nan 8.150 nan 0.000 0.445 65 K N -0.234 120.227 120.400 0.102 0.000 2.442 65 K HA -0.020 4.278 4.320 -0.037 0.000 0.198 65 K C 1.313 177.916 176.600 0.005 0.000 1.042 65 K CA 0.573 56.853 56.287 -0.012 0.000 0.958 65 K CB 0.056 32.425 32.500 -0.218 0.000 0.766 65 K HN 0.183 nan 8.250 nan 0.000 0.474 66 K N 0.539 120.953 120.400 0.024 0.000 2.365 66 K HA 0.053 4.351 4.320 -0.037 0.000 0.197 66 K C 1.775 178.389 176.600 0.023 0.000 1.042 66 K CA 0.713 57.008 56.287 0.014 0.000 0.987 66 K CB 0.234 32.742 32.500 0.014 0.000 0.779 66 K HN 0.213 nan 8.250 nan 0.000 0.484 67 I N -0.065 120.537 120.570 0.052 0.000 2.628 67 I HA -0.050 4.098 4.170 -0.037 0.000 0.255 67 I C 0.679 176.817 176.117 0.036 0.000 1.119 67 I CA 0.639 61.969 61.300 0.051 0.000 1.448 67 I CB 0.325 38.380 38.000 0.091 0.000 1.133 67 I HN -0.116 nan 8.210 nan 0.000 0.438 68 L N 2.617 123.904 121.223 0.106 0.000 2.529 68 L HA 0.280 4.598 4.340 -0.037 0.000 0.246 68 L C -1.795 175.179 176.870 0.174 0.000 1.394 68 L CA -1.018 53.891 54.840 0.116 0.000 0.906 68 L CB 0.935 43.090 42.059 0.160 0.000 1.170 68 L HN -0.103 nan 8.230 nan 0.000 0.501 69 P HA -0.104 nan 4.420 nan 0.000 0.225 69 P C 0.376 177.698 177.300 0.037 0.000 1.148 69 P CA 1.060 64.161 63.100 0.002 0.000 0.779 69 P CB 0.364 32.051 31.700 -0.022 0.000 0.780 70 N N -0.331 118.413 118.700 0.073 0.000 2.251 70 N HA 0.207 4.925 4.740 -0.037 0.000 0.217 70 N C 0.465 176.058 175.510 0.139 0.000 1.124 70 N CA -0.068 53.028 53.050 0.077 0.000 0.843 70 N CB 0.529 39.035 38.487 0.031 0.000 1.024 70 N HN 0.131 nan 8.380 nan 0.000 0.501 71 A N 0.215 123.199 122.820 0.273 0.000 2.279 71 A HA 0.518 4.816 4.320 -0.037 0.000 0.303 71 A C 0.269 178.058 177.584 0.341 0.000 1.108 71 A CA -0.435 51.759 52.037 0.262 0.000 0.830 71 A CB 0.877 20.001 19.000 0.207 0.000 1.106 71 A HN -0.011 nan 8.150 nan 0.000 0.493 72 V N 1.840 121.833 119.914 0.132 0.000 2.427 72 V HA 0.159 4.257 4.120 -0.037 0.000 0.268 72 V C -1.112 175.017 176.094 0.058 0.000 1.046 72 V CA 0.165 62.556 62.300 0.152 0.000 0.970 72 V CB -0.599 31.271 31.823 0.078 0.000 1.001 72 V HN 0.620 nan 8.190 nan 0.000 0.476 73 Y N 5.677 126.037 120.300 0.101 0.000 2.491 73 Y HA 0.585 5.127 4.550 -0.014 0.000 0.334 73 Y C 0.057 176.071 175.900 0.191 0.000 0.969 73 Y CA -0.802 57.386 58.100 0.146 0.000 1.241 73 Y CB 0.880 39.452 38.460 0.186 0.000 1.105 73 Y HN 0.473 nan 8.280 nan 0.000 0.503 74 L N 6.334 127.697 121.223 0.233 0.000 2.309 74 L HA 0.558 4.876 4.340 -0.037 0.000 0.282 74 L C -2.249 174.797 176.870 0.293 0.000 1.036 74 L CA -2.269 52.707 54.840 0.226 0.000 0.806 74 L CB 1.415 43.559 42.059 0.142 0.000 1.220 74 L HN 0.322 nan 8.230 nan 0.000 0.429 75 P HA 0.020 nan 4.420 nan 0.000 0.271 75 P C -0.679 176.763 177.300 0.237 0.000 1.218 75 P CA -0.544 62.804 63.100 0.413 0.000 0.780 75 P CB 0.990 32.907 31.700 0.362 0.000 0.901 76 M N 3.987 123.707 119.600 0.200 0.000 2.268 76 M HA 0.079 4.537 4.480 -0.037 0.000 0.349 76 M C 0.190 176.523 176.300 0.054 0.000 1.485 76 M CA 0.515 55.932 55.300 0.196 0.000 1.094 76 M CB 0.016 32.723 32.600 0.179 0.000 1.843 76 M HN 0.204 nan 8.290 nan 0.000 0.460 77 R N 3.995 124.437 120.500 -0.097 0.000 3.301 77 R HA 0.103 4.421 4.340 -0.037 0.000 0.286 77 R C 0.697 176.193 176.300 -1.340 0.000 1.386 77 R CA -0.403 55.375 56.100 -0.536 0.000 1.607 77 R CB 0.281 30.331 30.300 -0.417 0.000 1.305 77 R HN 0.697 nan 8.270 nan 0.000 0.637 78 K N 1.516 121.463 120.400 -0.754 0.000 2.127 78 K HA -0.224 4.074 4.320 -0.037 0.000 0.208 78 K C 0.961 177.262 176.600 -0.498 0.000 1.047 78 K CA 1.877 57.815 56.287 -0.582 0.000 0.927 78 K CB 0.304 32.695 32.500 -0.182 0.000 0.716 78 K HN 0.224 nan 8.250 nan 0.000 0.450 79 E N -0.328 119.643 120.200 -0.381 0.000 2.153 79 E HA -0.113 4.215 4.350 -0.037 0.000 0.194 79 E C 1.896 178.334 176.600 -0.270 0.000 0.988 79 E CA 1.172 57.433 56.400 -0.231 0.000 0.811 79 E CB -0.176 29.437 29.700 -0.145 0.000 0.746 79 E HN 0.131 nan 8.360 nan 0.000 0.466 80 V N 0.315 119.940 119.914 -0.482 0.000 2.239 80 V HA -0.248 3.850 4.120 -0.037 0.000 0.242 80 V C 1.799 177.747 176.094 -0.244 0.000 1.038 80 V CA 1.784 63.864 62.300 -0.368 0.000 1.002 80 V CB -0.814 30.750 31.823 -0.431 0.000 0.641 80 V HN 0.218 nan 8.190 nan 0.000 0.449 81 Y N 0.778 120.932 120.300 -0.243 0.000 2.241 81 Y HA -0.288 4.238 4.550 -0.041 0.000 0.286 81 Y C 2.561 178.446 175.900 -0.025 0.000 1.166 81 Y CA 1.369 59.275 58.100 -0.323 0.000 1.203 81 Y CB -1.425 36.634 38.460 -0.669 0.000 0.977 81 Y HN 0.287 nan 8.280 nan 0.000 0.529 82 Q N 0.747 120.592 119.800 0.074 0.000 2.030 82 Q HA -0.213 4.105 4.340 -0.037 0.000 0.204 82 Q C 2.109 178.189 176.000 0.134 0.000 0.986 82 Q CA 2.195 58.078 55.803 0.134 0.000 0.843 82 Q CB -0.355 28.405 28.738 0.036 0.000 0.904 82 Q HN 0.620 nan 8.270 nan 0.000 0.420 83 Q N -0.834 119.001 119.800 0.059 0.000 2.020 83 Q HA -0.123 4.195 4.340 -0.037 0.000 0.202 83 Q C 2.173 178.231 176.000 0.097 0.000 0.982 83 Q CA 1.806 57.644 55.803 0.057 0.000 0.838 83 Q CB -0.179 28.567 28.738 0.013 0.000 0.899 83 Q HN 0.310 nan 8.270 nan 0.000 0.423 84 V N 0.977 120.959 119.914 0.112 0.000 2.324 84 V HA -0.306 3.792 4.120 -0.037 0.000 0.250 84 V C 2.472 178.696 176.094 0.216 0.000 1.060 84 V CA 2.012 64.394 62.300 0.138 0.000 1.042 84 V CB -0.875 31.032 31.823 0.141 0.000 0.650 84 V HN 0.388 nan 8.190 nan 0.000 0.450 85 S N -0.134 115.802 115.700 0.393 0.000 2.344 85 S HA -0.244 4.204 4.470 -0.037 0.000 0.217 85 S C 2.249 176.997 174.600 0.247 0.000 1.033 85 S CA 2.159 60.629 58.200 0.449 0.000 1.017 85 S CB -0.498 63.040 63.200 0.563 0.000 0.941 85 S HN 0.594 nan 8.310 nan 0.000 0.430 86 S N 1.455 117.265 115.700 0.184 0.000 2.392 86 S HA -0.157 4.291 4.470 -0.037 0.000 0.232 86 S C 1.995 176.651 174.600 0.093 0.000 1.041 86 S CA 1.438 59.709 58.200 0.118 0.000 1.026 86 S CB -0.476 62.775 63.200 0.084 0.000 0.845 86 S HN 0.495 nan 8.310 nan 0.000 0.465 87 R N 0.455 121.003 120.500 0.080 0.000 2.070 87 R HA -0.000 4.318 4.340 -0.037 0.000 0.233 87 R C 2.242 178.565 176.300 0.037 0.000 1.137 87 R CA 1.527 57.656 56.100 0.048 0.000 0.945 87 R CB -0.549 29.769 30.300 0.031 0.000 0.845 87 R HN 0.419 nan 8.270 nan 0.000 0.430 88 I N 0.608 121.187 120.570 0.015 0.000 2.567 88 I HA -0.254 3.894 4.170 -0.037 0.000 0.257 88 I C 2.237 178.398 176.117 0.075 0.000 1.184 88 I CA 0.861 62.143 61.300 -0.029 0.000 1.451 88 I CB -0.136 37.705 38.000 -0.265 0.000 1.089 88 I HN 0.208 nan 8.210 nan 0.000 0.441 89 M N -0.233 119.439 119.600 0.121 0.000 2.287 89 M HA -0.062 4.396 4.480 -0.037 0.000 0.266 89 M C 1.805 178.154 176.300 0.083 0.000 1.079 89 M CA 1.261 56.627 55.300 0.111 0.000 1.146 89 M CB -1.041 31.623 32.600 0.107 0.000 1.374 89 M HN 0.235 nan 8.290 nan 0.000 0.435 90 N N 0.784 119.528 118.700 0.074 0.000 2.331 90 N HA -0.024 4.694 4.740 -0.037 0.000 0.180 90 N C 1.827 177.383 175.510 0.077 0.000 1.019 90 N CA 0.657 53.746 53.050 0.066 0.000 0.881 90 N CB 0.026 38.544 38.487 0.052 0.000 0.972 90 N HN 0.345 nan 8.380 nan 0.000 0.435 91 L N 0.490 121.762 121.223 0.081 0.000 2.044 91 L HA -0.032 4.286 4.340 -0.037 0.000 0.205 91 L C 2.083 179.068 176.870 0.192 0.000 1.075 91 L CA 0.777 55.683 54.840 0.110 0.000 0.747 91 L CB -0.106 41.999 42.059 0.077 0.000 0.903 91 L HN 0.110 nan 8.230 nan 0.000 0.435 92 L N -0.268 121.040 121.223 0.141 0.000 2.056 92 L HA -0.231 4.087 4.340 -0.037 0.000 0.207 92 L C 2.710 179.700 176.870 0.200 0.000 1.078 92 L CA 1.405 56.339 54.840 0.156 0.000 0.749 92 L CB -0.557 41.526 42.059 0.040 0.000 0.901 92 L HN 0.371 nan 8.230 nan 0.000 0.433 93 R N 0.667 121.244 120.500 0.128 0.000 2.265 93 R HA -0.227 4.091 4.340 -0.037 0.000 0.268 93 R C 0.205 176.571 176.300 0.110 0.000 1.178 93 R CA 1.672 57.834 56.100 0.102 0.000 1.005 93 R CB -0.227 30.118 30.300 0.075 0.000 0.891 93 R HN 0.200 nan 8.270 nan 0.000 0.472 94 E N -0.698 119.580 120.200 0.131 0.000 2.489 94 E HA 0.148 4.476 4.350 -0.037 0.000 0.232 94 E C -1.221 175.389 176.600 0.016 0.000 0.990 94 E CA -0.396 56.042 56.400 0.064 0.000 0.768 94 E CB 1.018 30.715 29.700 -0.005 0.000 1.270 94 E HN 0.396 nan 8.360 nan 0.000 0.423 95 Y N -0.287 120.027 120.300 0.022 0.000 2.831 95 Y HA 0.058 4.586 4.550 -0.036 0.000 0.296 95 Y C 0.232 176.149 175.900 0.029 0.000 0.958 95 Y CA -0.066 58.047 58.100 0.023 0.000 1.179 95 Y CB 1.215 39.688 38.460 0.020 0.000 1.436 95 Y HN 0.267 nan 8.280 nan 0.000 0.588 96 S N 0.883 116.674 115.700 0.152 0.000 3.643 96 S HA -0.042 4.406 4.470 -0.037 0.000 0.118 96 S C -1.067 173.589 174.600 0.093 0.000 0.816 96 S CA -0.457 57.807 58.200 0.106 0.000 0.789 96 S CB -0.719 62.551 63.200 0.117 0.000 1.279 96 S HN 0.337 nan 8.310 nan 0.000 0.643 97 E N 2.999 123.242 120.200 0.071 0.000 2.053 97 E HA 0.274 4.602 4.350 -0.037 0.000 0.297 97 E C -0.092 176.543 176.600 0.059 0.000 1.173 97 E CA 0.263 56.702 56.400 0.065 0.000 1.219 97 E CB -0.154 29.577 29.700 0.051 0.000 1.103 97 E HN 0.447 nan 8.360 nan 0.000 0.476 98 K N 3.630 124.072 120.400 0.070 0.000 3.429 98 K HA 0.282 4.580 4.320 -0.037 0.000 0.166 98 K C -1.026 175.626 176.600 0.086 0.000 1.079 98 K CA -0.196 56.131 56.287 0.066 0.000 0.750 98 K CB 0.673 33.209 32.500 0.061 0.000 0.883 98 K HN 0.377 nan 8.250 nan 0.000 0.549 99 I N 0.011 120.635 120.570 0.090 0.000 2.740 99 I HA 0.377 4.525 4.170 -0.037 0.000 0.303 99 I C -1.278 174.908 176.117 0.115 0.000 1.044 99 I CA -0.612 60.755 61.300 0.111 0.000 1.064 99 I CB 1.893 39.953 38.000 0.099 0.000 1.249 99 I HN 0.244 nan 8.210 nan 0.000 0.433 100 E N 7.330 127.628 120.200 0.163 0.000 2.191 100 E HA 0.375 4.703 4.350 -0.037 0.000 0.263 100 E C -1.340 175.369 176.600 0.182 0.000 0.881 100 E CA -0.698 55.802 56.400 0.167 0.000 0.757 100 E CB 1.436 31.244 29.700 0.181 0.000 1.147 100 E HN 0.586 nan 8.360 nan 0.000 0.414 101 I N 5.192 125.830 120.570 0.114 0.000 2.260 101 I HA 0.120 4.268 4.170 -0.037 0.000 0.297 101 I C 1.249 177.422 176.117 0.094 0.000 1.143 101 I CA -0.127 61.216 61.300 0.072 0.000 1.271 101 I CB 0.851 38.880 38.000 0.048 0.000 1.461 101 I HN 0.686 nan 8.210 nan 0.000 0.530 102 A N 4.693 127.598 122.820 0.141 0.000 1.877 102 A HA -0.081 4.217 4.320 -0.037 0.000 0.216 102 A C 1.241 178.871 177.584 0.078 0.000 1.186 102 A CA 1.811 53.952 52.037 0.172 0.000 0.620 102 A CB -0.114 19.082 19.000 0.326 0.000 0.822 102 A HN 0.683 nan 8.150 nan 0.000 0.443 103 S N -3.309 112.395 115.700 0.007 0.000 2.752 103 S HA 0.439 4.887 4.470 -0.037 0.000 0.284 103 S C 0.617 175.196 174.600 -0.035 0.000 1.189 103 S CA 0.079 58.280 58.200 0.002 0.000 0.835 103 S CB 0.062 63.264 63.200 0.003 0.000 1.192 103 S HN 0.537 nan 8.310 nan 0.000 0.506 104 I N 1.034 121.635 120.570 0.053 0.000 2.623 104 I HA -0.119 4.029 4.170 -0.037 0.000 0.261 104 I C 0.378 176.497 176.117 0.003 0.000 1.204 104 I CA 2.257 63.645 61.300 0.146 0.000 1.444 104 I CB -0.238 37.966 38.000 0.340 0.000 1.094 104 I HN 0.804 nan 8.210 nan 0.000 0.451 105 D N -0.478 119.739 120.400 -0.305 0.000 2.785 105 D HA 0.184 4.802 4.640 -0.037 0.000 0.324 105 D C -0.419 175.210 176.300 -1.118 0.000 1.523 105 D CA -0.284 53.119 54.000 -0.994 0.000 0.789 105 D CB -0.084 40.372 40.800 -0.573 0.000 1.171 105 D HN 0.351 nan 8.370 nan 0.000 0.447 106 E N -0.249 119.486 120.200 -0.775 0.000 2.366 106 E HA 0.764 5.092 4.350 -0.037 0.000 0.278 106 E C -1.474 174.846 176.600 -0.468 0.000 0.923 106 E CA -1.220 54.806 56.400 -0.623 0.000 0.761 106 E CB 2.482 32.041 29.700 -0.235 0.000 1.231 106 E HN 0.238 nan 8.360 nan 0.000 0.443 107 A N 1.621 124.109 122.820 -0.552 0.000 2.605 107 A HA 0.668 4.966 4.320 -0.037 0.000 0.294 107 A C -2.179 175.235 177.584 -0.283 0.000 1.062 107 A CA -0.628 51.247 52.037 -0.270 0.000 0.682 107 A CB 0.981 19.851 19.000 -0.216 0.000 1.278 107 A HN 0.524 nan 8.150 nan 0.000 0.410 108 Y N 0.221 120.579 120.300 0.096 0.000 2.361 108 Y HA 0.638 5.166 4.550 -0.036 0.000 0.337 108 Y C -0.594 175.366 175.900 0.100 0.000 0.965 108 Y CA -0.530 57.672 58.100 0.170 0.000 1.091 108 Y CB 2.087 40.660 38.460 0.188 0.000 1.182 108 Y HN 0.521 nan 8.280 nan 0.000 0.450 109 L N 3.760 125.122 121.223 0.232 0.000 2.349 109 L HA 0.334 4.652 4.340 -0.037 0.000 0.278 109 L C -0.354 176.613 176.870 0.163 0.000 0.996 109 L CA -0.504 54.434 54.840 0.162 0.000 0.825 109 L CB 1.488 43.611 42.059 0.107 0.000 1.243 109 L HN 0.580 nan 8.230 nan 0.000 0.412 110 D N 4.901 125.383 120.400 0.138 0.000 2.422 110 D HA 0.113 4.731 4.640 -0.037 0.000 0.227 110 D C 0.535 176.895 176.300 0.100 0.000 1.190 110 D CA -0.254 53.815 54.000 0.116 0.000 0.905 110 D CB 0.873 41.728 40.800 0.092 0.000 1.034 110 D HN 0.626 nan 8.370 nan 0.000 0.507 111 I N 1.182 121.814 120.570 0.104 0.000 3.832 111 I HA 0.124 4.272 4.170 -0.037 0.000 0.324 111 I C 0.744 176.905 176.117 0.074 0.000 1.447 111 I CA -0.567 60.789 61.300 0.094 0.000 1.242 111 I CB 0.192 38.254 38.000 0.104 0.000 1.212 111 I HN -0.022 nan 8.210 nan 0.000 0.415 112 S N 1.540 117.279 115.700 0.064 0.000 2.357 112 S HA -0.107 4.341 4.470 -0.037 0.000 0.221 112 S C 1.442 176.063 174.600 0.036 0.000 1.031 112 S CA 1.548 59.776 58.200 0.047 0.000 0.982 112 S CB -0.083 63.143 63.200 0.043 0.000 0.853 112 S HN 0.658 nan 8.310 nan 0.000 0.458 113 D N 1.316 121.738 120.400 0.036 0.000 2.162 113 D HA -0.016 4.602 4.640 -0.037 0.000 0.203 113 D C 1.472 177.788 176.300 0.027 0.000 0.967 113 D CA 0.696 54.712 54.000 0.027 0.000 0.840 113 D CB -0.170 40.645 40.800 0.025 0.000 0.972 113 D HN 0.272 nan 8.370 nan 0.000 0.482 114 K N 0.701 121.125 120.400 0.039 0.000 2.515 114 K HA 0.099 4.397 4.320 -0.037 0.000 0.196 114 K C 0.664 177.289 176.600 0.042 0.000 1.038 114 K CA 0.127 56.438 56.287 0.041 0.000 0.967 114 K CB 0.515 33.052 32.500 0.062 0.000 0.780 114 K HN 0.057 nan 8.250 nan 0.000 0.483 115 V N -0.304 119.633 119.914 0.038 0.000 3.143 115 V HA 0.177 4.275 4.120 -0.037 0.000 0.264 115 V C -1.550 174.555 176.094 0.018 0.000 1.874 115 V CA -1.048 61.271 62.300 0.031 0.000 0.968 115 V CB 2.079 33.931 31.823 0.049 0.000 1.351 115 V HN 0.183 nan 8.190 nan 0.000 0.459 116 R N 0.741 121.239 120.500 -0.004 0.000 2.855 116 R HA 0.693 5.011 4.340 -0.037 0.000 0.266 116 R C -1.441 174.810 176.300 -0.081 0.000 1.034 116 R CA -0.527 55.552 56.100 -0.034 0.000 0.944 116 R CB 1.691 31.966 30.300 -0.042 0.000 1.219 116 R HN 0.938 nan 8.270 nan 0.000 0.474 117 D N -0.311 119.984 120.400 -0.175 0.000 10.695 117 D HA -0.196 4.422 4.640 -0.037 0.000 0.330 117 D C 0.277 176.413 176.300 -0.273 0.000 3.085 117 D CA 0.824 54.592 54.000 -0.386 0.000 2.708 117 D CB 0.132 40.755 40.800 -0.296 0.000 1.181 117 D HN 0.577 nan 8.370 nan 0.000 0.923 118 Y N 3.451 123.785 120.300 0.057 0.000 2.163 118 Y HA -0.061 4.467 4.550 -0.037 0.000 0.288 118 Y C 2.744 178.708 175.900 0.106 0.000 1.136 118 Y CA 1.361 59.511 58.100 0.084 0.000 1.147 118 Y CB -0.915 37.593 38.460 0.080 0.000 0.987 118 Y HN 0.535 nan 8.280 nan 0.000 0.509 119 R N 1.050 121.706 120.500 0.261 0.000 2.179 119 R HA -0.363 3.955 4.340 -0.037 0.000 0.238 119 R C 2.192 178.579 176.300 0.144 0.000 1.119 119 R CA 2.621 58.819 56.100 0.164 0.000 0.915 119 R CB -0.596 29.746 30.300 0.069 0.000 0.870 119 R HN 0.414 nan 8.270 nan 0.000 0.432 120 E N 0.220 120.468 120.200 0.081 0.000 2.070 120 E HA -0.175 4.153 4.350 -0.037 0.000 0.197 120 E C 1.844 178.525 176.600 0.136 0.000 1.004 120 E CA 2.084 58.536 56.400 0.087 0.000 0.805 120 E CB -0.548 29.177 29.700 0.040 0.000 0.744 120 E HN 0.513 nan 8.360 nan 0.000 0.451 121 A N -0.128 122.774 122.820 0.137 0.000 1.903 121 A HA -0.264 4.034 4.320 -0.037 0.000 0.219 121 A C 2.370 180.064 177.584 0.183 0.000 1.191 121 A CA 1.971 54.099 52.037 0.150 0.000 0.638 121 A CB -1.300 17.798 19.000 0.163 0.000 0.823 121 A HN 0.605 nan 8.150 nan 0.000 0.451 122 Y N 0.919 121.274 120.300 0.093 0.000 2.089 122 Y HA -0.258 4.270 4.550 -0.036 0.000 0.282 122 Y C 2.157 178.089 175.900 0.054 0.000 1.139 122 Y CA 2.118 60.263 58.100 0.074 0.000 1.123 122 Y CB -0.484 38.025 38.460 0.082 0.000 0.980 122 Y HN 0.448 nan 8.280 nan 0.000 0.493 123 N N 0.343 119.323 118.700 0.467 0.000 2.503 123 N HA -0.193 4.525 4.740 -0.037 0.000 0.189 123 N C 1.201 176.817 175.510 0.176 0.000 1.048 123 N CA 0.835 54.069 53.050 0.307 0.000 0.905 123 N CB -0.158 38.436 38.487 0.180 0.000 0.951 123 N HN 0.331 nan 8.380 nan 0.000 0.446 124 L N -0.564 120.744 121.223 0.141 0.000 2.640 124 L HA 0.318 4.636 4.340 -0.037 0.000 0.230 124 L C 1.693 178.573 176.870 0.017 0.000 1.123 124 L CA 0.277 55.182 54.840 0.109 0.000 0.900 124 L CB 0.215 42.352 42.059 0.131 0.000 1.146 124 L HN -0.039 nan 8.230 nan 0.000 0.484 125 G N -0.404 108.375 108.800 -0.035 0.000 2.437 125 G HA2 -0.040 3.898 3.960 -0.037 0.000 0.212 125 G HA3 -0.040 3.898 3.960 -0.037 0.000 0.212 125 G C 1.330 176.147 174.900 -0.139 0.000 1.174 125 G CA 0.508 45.523 45.100 -0.141 0.000 0.811 125 G HN 0.320 nan 8.290 nan 0.000 0.537 126 L N 0.313 121.477 121.223 -0.098 0.000 2.046 126 L HA -0.030 4.288 4.340 -0.037 0.000 0.208 126 L C 2.707 179.567 176.870 -0.016 0.000 1.077 126 L CA 1.161 55.975 54.840 -0.044 0.000 0.747 126 L CB -0.692 41.397 42.059 0.050 0.000 0.896 126 L HN 0.262 nan 8.230 nan 0.000 0.432 127 E N 0.875 121.088 120.200 0.022 0.000 2.013 127 E HA -0.263 4.065 4.350 -0.037 0.000 0.202 127 E C 2.274 178.873 176.600 -0.001 0.000 1.018 127 E CA 1.833 58.269 56.400 0.060 0.000 0.834 127 E CB -0.229 29.553 29.700 0.136 0.000 0.770 127 E HN 0.417 nan 8.360 nan 0.000 0.459 128 I N 0.870 121.357 120.570 -0.138 0.000 2.151 128 I HA -0.342 3.806 4.170 -0.037 0.000 0.243 128 I C 2.678 178.671 176.117 -0.208 0.000 1.080 128 I CA 1.399 62.474 61.300 -0.375 0.000 1.339 128 I CB -0.334 37.319 38.000 -0.578 0.000 1.039 128 I HN 0.111 nan 8.210 nan 0.000 0.409 129 K N 1.295 121.601 120.400 -0.157 0.000 2.009 129 K HA -0.277 4.021 4.320 -0.037 0.000 0.210 129 K C 1.949 178.500 176.600 -0.081 0.000 1.049 129 K CA 2.312 58.526 56.287 -0.121 0.000 0.929 129 K CB -0.235 32.198 32.500 -0.111 0.000 0.714 129 K HN 0.167 nan 8.250 nan 0.000 0.440 130 N N 0.429 119.099 118.700 -0.049 0.000 2.094 130 N HA -0.246 4.472 4.740 -0.037 0.000 0.191 130 N C 1.623 177.123 175.510 -0.017 0.000 1.023 130 N CA 1.855 54.892 53.050 -0.021 0.000 0.857 130 N CB -0.072 38.418 38.487 0.005 0.000 1.013 130 N HN 0.090 nan 8.380 nan 0.000 0.426 131 K N 0.465 120.860 120.400 -0.008 0.000 2.002 131 K HA 0.013 4.311 4.320 -0.037 0.000 0.209 131 K C 1.849 178.436 176.600 -0.021 0.000 1.048 131 K CA 1.355 57.649 56.287 0.012 0.000 0.930 131 K CB -0.399 32.141 32.500 0.066 0.000 0.714 131 K HN 0.291 nan 8.250 nan 0.000 0.438 132 I N 0.442 120.975 120.570 -0.061 0.000 2.163 132 I HA -0.265 3.883 4.170 -0.037 0.000 0.243 132 I C 2.127 178.189 176.117 -0.092 0.000 1.085 132 I CA 0.737 61.978 61.300 -0.098 0.000 1.347 132 I CB -0.382 37.523 38.000 -0.160 0.000 1.044 132 I HN 0.194 nan 8.210 nan 0.000 0.408 133 L N 0.979 122.156 121.223 -0.077 0.000 2.046 133 L HA -0.210 4.108 4.340 -0.037 0.000 0.208 133 L C 2.332 179.178 176.870 -0.040 0.000 1.077 133 L CA 1.898 56.701 54.840 -0.061 0.000 0.747 133 L CB -0.873 41.158 42.059 -0.047 0.000 0.896 133 L HN 0.270 nan 8.230 nan 0.000 0.432 134 E N -0.456 119.727 120.200 -0.028 0.000 2.006 134 E HA -0.212 4.116 4.350 -0.037 0.000 0.192 134 E C 1.999 178.589 176.600 -0.017 0.000 0.993 134 E CA 1.145 57.536 56.400 -0.015 0.000 0.808 134 E CB -0.086 29.611 29.700 -0.004 0.000 0.764 134 E HN 0.420 nan 8.360 nan 0.000 0.449 135 K N -0.321 120.069 120.400 -0.017 0.000 2.442 135 K HA -0.118 4.180 4.320 -0.037 0.000 0.198 135 K C 0.767 177.352 176.600 -0.026 0.000 1.044 135 K CA 0.889 57.167 56.287 -0.015 0.000 0.948 135 K CB 0.181 32.677 32.500 -0.006 0.000 0.762 135 K HN 0.205 nan 8.250 nan 0.000 0.472 136 E N -0.599 119.576 120.200 -0.043 0.000 2.671 136 E HA 0.058 4.386 4.350 -0.037 0.000 0.204 136 E C -0.568 175.999 176.600 -0.055 0.000 0.940 136 E CA -0.024 56.345 56.400 -0.050 0.000 1.328 136 E CB 0.794 30.448 29.700 -0.077 0.000 1.214 136 E HN 0.092 nan 8.360 nan 0.000 0.624 137 K N 1.130 121.500 120.400 -0.050 0.000 3.016 137 K HA -0.172 4.127 4.320 -0.037 0.000 0.262 137 K C -0.043 176.521 176.600 -0.061 0.000 1.043 137 K CA 0.678 56.939 56.287 -0.044 0.000 0.761 137 K CB -0.973 31.511 32.500 -0.026 0.000 1.230 137 K HN 0.132 nan 8.250 nan 0.000 0.485 138 I N 1.537 122.048 120.570 -0.098 0.000 2.377 138 I HA 0.096 4.244 4.170 -0.037 0.000 0.293 138 I C 1.148 177.190 176.117 -0.126 0.000 0.987 138 I CA -0.209 61.012 61.300 -0.132 0.000 1.185 138 I CB 1.556 39.427 38.000 -0.215 0.000 1.341 138 I HN 0.090 nan 8.210 nan 0.000 0.455 139 T N 4.746 119.249 114.554 -0.085 0.000 2.806 139 T HA 0.676 5.004 4.350 -0.037 0.000 0.290 139 T C -0.186 174.486 174.700 -0.046 0.000 0.966 139 T CA -0.535 61.535 62.100 -0.051 0.000 1.060 139 T CB 1.310 70.180 68.868 0.005 0.000 0.927 139 T HN 0.470 nan 8.240 nan 0.000 0.485 140 V N 0.437 120.319 119.914 -0.053 0.000 3.102 140 V HA 0.904 5.002 4.120 -0.037 0.000 0.312 140 V C -0.402 175.666 176.094 -0.043 0.000 1.135 140 V CA -0.921 61.366 62.300 -0.022 0.000 1.022 140 V CB 1.833 33.647 31.823 -0.016 0.000 1.056 140 V HN 0.995 nan 8.190 nan 0.000 0.436 141 T N 1.447 115.972 114.554 -0.050 0.000 2.856 141 T HA 0.735 5.063 4.350 -0.037 0.000 0.283 141 T C -0.606 174.030 174.700 -0.107 0.000 1.008 141 T CA -0.409 61.655 62.100 -0.060 0.000 0.997 141 T CB 1.684 70.546 68.868 -0.010 0.000 0.992 141 T HN 0.748 nan 8.240 nan 0.000 0.454 142 V N 1.614 121.473 119.914 -0.091 0.000 2.667 142 V HA 0.856 4.954 4.120 -0.037 0.000 0.308 142 V C 0.480 176.586 176.094 0.020 0.000 1.048 142 V CA -0.606 61.642 62.300 -0.086 0.000 0.928 142 V CB 2.055 33.800 31.823 -0.131 0.000 1.004 142 V HN 1.064 nan 8.190 nan 0.000 0.444 143 G N 3.631 112.513 108.800 0.137 0.000 2.495 143 G HA2 0.807 4.745 3.960 -0.037 0.000 0.318 143 G HA3 0.807 4.745 3.960 -0.037 0.000 0.318 143 G C -1.361 173.638 174.900 0.166 0.000 1.257 143 G CA -0.463 44.749 45.100 0.187 0.000 0.962 143 G HN 0.569 nan 8.290 nan 0.000 0.483 144 I N 1.440 122.088 120.570 0.130 0.000 2.607 144 I HA 0.621 4.769 4.170 -0.037 0.000 0.290 144 I C -0.109 176.091 176.117 0.137 0.000 1.129 144 I CA -0.542 60.842 61.300 0.139 0.000 1.042 144 I CB 2.468 40.544 38.000 0.126 0.000 1.242 144 I HN 0.803 nan 8.210 nan 0.000 0.421 145 S N 3.650 119.439 115.700 0.148 0.000 2.654 145 S HA 0.223 4.671 4.470 -0.037 0.000 0.267 145 S C 0.280 174.955 174.600 0.124 0.000 1.151 145 S CA -0.793 57.481 58.200 0.124 0.000 0.873 145 S CB 1.135 64.404 63.200 0.116 0.000 1.181 145 S HN 0.724 nan 8.310 nan 0.000 0.489 146 K N 0.751 121.199 120.400 0.079 0.000 2.103 146 K HA -0.113 4.185 4.320 -0.037 0.000 0.207 146 K C 0.367 177.042 176.600 0.125 0.000 1.048 146 K CA 1.867 58.201 56.287 0.079 0.000 0.930 146 K CB -0.892 31.621 32.500 0.021 0.000 0.716 146 K HN 0.739 nan 8.250 nan 0.000 0.444 147 N N -0.709 118.097 118.700 0.177 0.000 2.321 147 N HA 0.190 4.908 4.740 -0.037 0.000 0.290 147 N C -0.325 175.324 175.510 0.232 0.000 1.212 147 N CA -1.035 52.163 53.050 0.246 0.000 0.767 147 N CB 1.684 40.413 38.487 0.404 0.000 1.494 147 N HN -0.212 nan 8.380 nan 0.000 0.479 148 K N -0.217 120.299 120.400 0.194 0.000 2.001 148 K HA -0.227 4.071 4.320 -0.037 0.000 0.223 148 K C 1.428 178.039 176.600 0.019 0.000 1.055 148 K CA 2.505 58.821 56.287 0.049 0.000 0.965 148 K CB -0.773 31.552 32.500 -0.292 0.000 0.730 148 K HN 0.379 nan 8.250 nan 0.000 0.449 149 V N 0.869 120.711 119.914 -0.121 0.000 2.233 149 V HA -0.295 3.803 4.120 -0.037 0.000 0.252 149 V C 2.173 178.115 176.094 -0.253 0.000 1.063 149 V CA 2.183 64.320 62.300 -0.272 0.000 1.032 149 V CB -0.663 30.826 31.823 -0.556 0.000 0.645 149 V HN 0.229 nan 8.190 nan 0.000 0.446 150 F N 0.414 120.272 119.950 -0.153 0.000 2.216 150 F HA -0.097 4.408 4.527 -0.036 0.000 0.300 150 F C 2.378 178.137 175.800 -0.069 0.000 1.085 150 F CA 1.241 59.181 58.000 -0.100 0.000 1.326 150 F CB -0.713 38.251 39.000 -0.061 0.000 1.027 150 F HN 0.085 nan 8.300 nan 0.000 0.497 151 A N -0.016 122.879 122.820 0.125 0.000 1.902 151 A HA -0.270 4.028 4.320 -0.037 0.000 0.217 151 A C 2.194 179.729 177.584 -0.082 0.000 1.181 151 A CA 2.028 54.124 52.037 0.099 0.000 0.623 151 A CB -0.734 18.384 19.000 0.198 0.000 0.818 151 A HN 0.362 nan 8.150 nan 0.000 0.443 152 K N -0.064 120.070 120.400 -0.443 0.000 2.002 152 K HA -0.100 4.198 4.320 -0.037 0.000 0.209 152 K C 1.757 178.200 176.600 -0.263 0.000 1.048 152 K CA 1.819 57.604 56.287 -0.836 0.000 0.930 152 K CB -0.413 31.575 32.500 -0.854 0.000 0.714 152 K HN 0.475 nan 8.250 nan 0.000 0.438 153 I N 1.066 121.514 120.570 -0.204 0.000 2.315 153 I HA -0.294 3.854 4.170 -0.037 0.000 0.251 153 I C 2.450 178.553 176.117 -0.024 0.000 1.125 153 I CA 1.206 62.430 61.300 -0.126 0.000 1.392 153 I CB -0.499 37.380 38.000 -0.201 0.000 1.065 153 I HN 0.332 nan 8.210 nan 0.000 0.424 154 A N 0.761 123.595 122.820 0.023 0.000 1.930 154 A HA -0.098 4.200 4.320 -0.037 0.000 0.217 154 A C 2.557 180.182 177.584 0.068 0.000 1.175 154 A CA 1.774 53.848 52.037 0.062 0.000 0.627 154 A CB -0.644 18.410 19.000 0.089 0.000 0.815 154 A HN 0.433 nan 8.150 nan 0.000 0.443 155 A N -0.023 122.864 122.820 0.112 0.000 1.872 155 A HA -0.113 4.185 4.320 -0.037 0.000 0.214 155 A C 1.721 179.367 177.584 0.103 0.000 1.187 155 A CA 1.772 53.897 52.037 0.148 0.000 0.614 155 A CB -0.707 18.503 19.000 0.350 0.000 0.826 155 A HN 0.467 nan 8.150 nan 0.000 0.442 156 D N -0.626 119.823 120.400 0.082 0.000 2.182 156 D HA -0.145 4.473 4.640 -0.037 0.000 0.201 156 D C 2.024 178.346 176.300 0.035 0.000 0.986 156 D CA 1.439 55.468 54.000 0.049 0.000 0.847 156 D CB -0.145 40.657 40.800 0.003 0.000 0.942 156 D HN 0.475 nan 8.370 nan 0.000 0.467 157 M N 0.000 119.617 119.600 0.028 0.000 2.073 157 M HA -0.002 4.456 4.480 -0.037 0.000 0.259 157 M C 1.163 177.479 176.300 0.028 0.000 1.079 157 M CA 0.813 56.126 55.300 0.022 0.000 1.131 157 M CB -0.028 32.584 32.600 0.019 0.000 1.316 157 M HN -0.087 nan 8.290 nan 0.000 0.415 158 A N 2.740 125.577 122.820 0.029 0.000 3.056 158 A HA 0.226 4.524 4.320 -0.037 0.000 0.274 158 A C -0.063 177.532 177.584 0.018 0.000 1.661 158 A CA -0.335 51.713 52.037 0.019 0.000 1.363 158 A CB -0.951 18.057 19.000 0.014 0.000 1.139 158 A HN 0.445 nan 8.150 nan 0.000 0.598 159 K N 1.444 121.863 120.400 0.032 0.000 2.375 159 K HA 0.790 5.088 4.320 -0.037 0.000 0.249 159 K C -3.020 173.576 176.600 -0.006 0.000 0.942 159 K CA -1.589 54.724 56.287 0.043 0.000 0.806 159 K CB 2.461 35.032 32.500 0.119 0.000 1.227 159 K HN 0.223 nan 8.250 nan 0.000 0.430 160 P HA 0.132 nan 4.420 nan 0.000 0.332 160 P C -0.700 176.548 177.300 -0.088 0.000 1.298 160 P CA -0.546 62.491 63.100 -0.104 0.000 0.755 160 P CB 0.117 31.651 31.700 -0.276 0.000 1.465 161 N N -0.884 117.781 118.700 -0.057 0.000 2.718 161 N HA -0.144 4.574 4.740 -0.037 0.000 0.268 161 N C -0.048 175.430 175.510 -0.053 0.000 0.965 161 N CA 1.168 54.186 53.050 -0.053 0.000 0.817 161 N CB -1.323 37.129 38.487 -0.059 0.000 0.914 161 N HN 0.697 nan 8.380 nan 0.000 0.558 162 G N -0.127 108.645 108.800 -0.047 0.000 2.714 162 G HA2 0.763 4.701 3.960 -0.037 0.000 0.292 162 G HA3 0.763 4.701 3.960 -0.037 0.000 0.292 162 G C -1.083 173.775 174.900 -0.071 0.000 1.308 162 G CA -0.495 44.579 45.100 -0.044 0.000 0.964 162 G HN 0.297 nan 8.290 nan 0.000 0.484 163 I N 0.538 121.056 120.570 -0.086 0.000 2.637 163 I HA 0.475 4.623 4.170 -0.037 0.000 0.285 163 I C -1.577 174.474 176.117 -0.110 0.000 1.222 163 I CA -0.544 60.657 61.300 -0.165 0.000 1.067 163 I CB 1.481 39.265 38.000 -0.360 0.000 1.279 163 I HN 0.605 nan 8.210 nan 0.000 0.441 164 K N 6.391 126.765 120.400 -0.044 0.000 2.375 164 K HA 0.752 5.050 4.320 -0.037 0.000 0.249 164 K C -2.066 174.560 176.600 0.044 0.000 0.942 164 K CA -0.583 55.718 56.287 0.022 0.000 0.806 164 K CB 2.722 35.245 32.500 0.037 0.000 1.227 164 K HN 0.364 nan 8.250 nan 0.000 0.430 165 V N 5.390 125.352 119.914 0.079 0.000 2.487 165 V HA 0.429 4.527 4.120 -0.037 0.000 0.298 165 V C -0.542 175.576 176.094 0.039 0.000 1.028 165 V CA -0.740 61.610 62.300 0.083 0.000 0.860 165 V CB 1.509 33.412 31.823 0.133 0.000 0.991 165 V HN 0.760 nan 8.190 nan 0.000 0.427 166 I N 4.336 124.932 120.570 0.042 0.000 2.668 166 I HA 0.436 4.584 4.170 -0.037 0.000 0.276 166 I C -0.454 175.654 176.117 -0.016 0.000 1.139 166 I CA -0.170 61.141 61.300 0.018 0.000 1.133 166 I CB 0.302 38.347 38.000 0.075 0.000 1.327 166 I HN 0.535 nan 8.210 nan 0.000 0.520 167 D N 3.487 123.840 120.400 -0.077 0.000 2.506 167 D HA 0.134 4.752 4.640 -0.037 0.000 0.272 167 D C 0.857 177.091 176.300 -0.109 0.000 1.214 167 D CA -0.102 53.853 54.000 -0.074 0.000 1.067 167 D CB 1.214 41.992 40.800 -0.036 0.000 1.117 167 D HN 0.476 nan 8.370 nan 0.000 0.578 168 D N 0.266 120.616 120.400 -0.084 0.000 4.769 168 D HA -0.329 4.289 4.640 -0.037 0.000 0.434 168 D C 1.506 177.745 176.300 -0.102 0.000 1.471 168 D CA 2.551 56.496 54.000 -0.092 0.000 1.222 168 D CB -0.092 40.690 40.800 -0.029 0.000 0.703 168 D HN 0.412 nan 8.370 nan 0.000 0.751 169 E N 0.515 120.666 120.200 -0.081 0.000 2.031 169 E HA -0.195 4.133 4.350 -0.037 0.000 0.193 169 E C 1.905 178.461 176.600 -0.073 0.000 0.994 169 E CA 1.846 58.205 56.400 -0.069 0.000 0.800 169 E CB -0.292 29.375 29.700 -0.055 0.000 0.752 169 E HN 0.467 nan 8.360 nan 0.000 0.447 170 E N -0.573 119.582 120.200 -0.075 0.000 2.160 170 E HA -0.176 4.152 4.350 -0.037 0.000 0.195 170 E C 1.986 178.551 176.600 -0.058 0.000 0.991 170 E CA 1.328 57.697 56.400 -0.050 0.000 0.810 170 E CB 0.033 29.710 29.700 -0.037 0.000 0.742 170 E HN 0.189 nan 8.360 nan 0.000 0.466 171 V N 1.302 121.126 119.914 -0.149 0.000 2.252 171 V HA -0.342 3.756 4.120 -0.037 0.000 0.249 171 V C 2.235 178.230 176.094 -0.164 0.000 1.056 171 V CA 2.332 64.445 62.300 -0.311 0.000 1.022 171 V CB -0.513 30.969 31.823 -0.567 0.000 0.641 171 V HN 0.287 nan 8.190 nan 0.000 0.445 172 K N -0.319 120.006 120.400 -0.124 0.000 2.034 172 K HA -0.273 4.025 4.320 -0.037 0.000 0.214 172 K C 2.416 179.005 176.600 -0.018 0.000 1.051 172 K CA 2.026 58.276 56.287 -0.062 0.000 0.931 172 K CB -0.363 32.106 32.500 -0.051 0.000 0.715 172 K HN 0.294 nan 8.250 nan 0.000 0.446 173 R N 1.118 121.610 120.500 -0.014 0.000 2.105 173 R HA -0.107 4.211 4.340 -0.037 0.000 0.239 173 R C 2.311 178.629 176.300 0.030 0.000 1.135 173 R CA 1.166 57.269 56.100 0.004 0.000 0.967 173 R CB -0.181 30.118 30.300 -0.001 0.000 0.861 173 R HN 0.197 nan 8.270 nan 0.000 0.442 174 L N 0.302 121.565 121.223 0.066 0.000 2.056 174 L HA -0.155 4.163 4.340 -0.037 0.000 0.207 174 L C 2.381 179.317 176.870 0.109 0.000 1.078 174 L CA 1.096 56.003 54.840 0.112 0.000 0.749 174 L CB -0.294 41.913 42.059 0.246 0.000 0.901 174 L HN 0.269 nan 8.230 nan 0.000 0.433 175 I N 0.033 120.685 120.570 0.137 0.000 2.502 175 I HA -0.324 3.824 4.170 -0.037 0.000 0.258 175 I C 2.707 178.851 176.117 0.045 0.000 1.172 175 I CA 1.319 62.684 61.300 0.108 0.000 1.430 175 I CB -0.252 37.798 38.000 0.083 0.000 1.086 175 I HN 0.361 nan 8.210 nan 0.000 0.440 176 R N 0.813 121.332 120.500 0.033 0.000 2.105 176 R HA 0.013 4.331 4.340 -0.037 0.000 0.214 176 R C 1.844 178.151 176.300 0.011 0.000 1.091 176 R CA 1.024 57.134 56.100 0.016 0.000 1.007 176 R CB -0.085 30.221 30.300 0.009 0.000 0.912 176 R HN 0.208 nan 8.270 nan 0.000 0.450 177 E N 0.065 120.274 120.200 0.015 0.000 2.490 177 E HA 0.099 4.427 4.350 -0.037 0.000 0.209 177 E C -0.375 176.227 176.600 0.003 0.000 0.971 177 E CA -0.411 55.993 56.400 0.007 0.000 0.988 177 E CB 0.506 30.210 29.700 0.006 0.000 1.029 177 E HN 0.129 nan 8.360 nan 0.000 0.496 178 L N 2.025 123.252 121.223 0.008 0.000 2.483 178 L HA 0.028 4.346 4.340 -0.037 0.000 0.276 178 L C 0.047 176.901 176.870 -0.026 0.000 1.213 178 L CA 0.590 55.423 54.840 -0.012 0.000 0.843 178 L CB 0.600 42.643 42.059 -0.027 0.000 1.107 178 L HN -0.169 nan 8.230 nan 0.000 0.487 179 D N 3.122 123.501 120.400 -0.034 0.000 2.277 179 D HA 0.004 4.622 4.640 -0.037 0.000 0.249 179 D C 1.231 177.502 176.300 -0.048 0.000 1.134 179 D CA -0.248 53.731 54.000 -0.034 0.000 0.863 179 D CB 1.149 41.931 40.800 -0.029 0.000 1.143 179 D HN 0.676 nan 8.370 nan 0.000 0.458 180 I N 5.117 125.661 120.570 -0.043 0.000 2.185 180 I HA -0.324 3.824 4.170 -0.037 0.000 0.246 180 I C 2.153 178.242 176.117 -0.047 0.000 1.088 180 I CA 1.914 63.185 61.300 -0.050 0.000 1.347 180 I CB -0.397 37.582 38.000 -0.036 0.000 1.041 180 I HN 0.583 nan 8.210 nan 0.000 0.415 181 A N 0.056 122.853 122.820 -0.038 0.000 1.870 181 A HA -0.311 3.987 4.320 -0.037 0.000 0.219 181 A C 1.878 179.435 177.584 -0.045 0.000 1.224 181 A CA 2.378 54.394 52.037 -0.035 0.000 0.650 181 A CB -1.280 17.701 19.000 -0.031 0.000 0.836 181 A HN 0.557 nan 8.150 nan 0.000 0.454 182 D N -0.225 120.143 120.400 -0.053 0.000 2.389 182 D HA 0.067 4.685 4.640 -0.037 0.000 0.250 182 D C -0.002 176.240 176.300 -0.096 0.000 1.136 182 D CA 0.266 54.226 54.000 -0.066 0.000 0.945 182 D CB -0.458 40.304 40.800 -0.064 0.000 0.890 182 D HN 0.155 nan 8.370 nan 0.000 0.525 183 V N 1.881 121.739 119.914 -0.093 0.000 2.498 183 V HA 0.130 4.228 4.120 -0.037 0.000 0.279 183 V C -1.933 174.125 176.094 -0.059 0.000 1.048 183 V CA -1.717 60.512 62.300 -0.119 0.000 0.967 183 V CB 1.383 33.135 31.823 -0.118 0.000 0.988 183 V HN -0.120 nan 8.190 nan 0.000 0.473 184 P HA 0.076 nan 4.420 nan 0.000 0.263 184 P C 0.901 178.200 177.300 -0.002 0.000 1.175 184 P CA 1.598 64.669 63.100 -0.048 0.000 0.761 184 P CB 0.367 32.020 31.700 -0.079 0.000 0.794 185 G N 2.739 111.514 108.800 -0.042 0.000 2.148 185 G HA2 -0.214 3.724 3.960 -0.037 0.000 0.254 185 G HA3 -0.214 3.724 3.960 -0.037 0.000 0.254 185 G C 0.087 174.969 174.900 -0.031 0.000 0.981 185 G CA -0.438 44.620 45.100 -0.069 0.000 0.670 185 G HN 0.489 nan 8.290 nan 0.000 0.528 186 I N 2.104 122.669 120.570 -0.009 0.000 2.503 186 I HA 0.429 4.577 4.170 -0.037 0.000 0.277 186 I C 1.310 177.415 176.117 -0.020 0.000 1.078 186 I CA -0.595 60.702 61.300 -0.004 0.000 1.184 186 I CB 0.031 38.034 38.000 0.006 0.000 1.353 186 I HN 0.141 nan 8.210 nan 0.000 0.490 187 G N 3.848 112.633 108.800 -0.024 0.000 2.588 187 G HA2 0.101 4.039 3.960 -0.037 0.000 0.278 187 G HA3 0.101 4.039 3.960 -0.037 0.000 0.278 187 G C 0.961 175.847 174.900 -0.024 0.000 1.307 187 G CA -0.330 44.754 45.100 -0.027 0.000 1.016 187 G HN 0.496 nan 8.290 nan 0.000 0.503 188 N N -0.350 118.335 118.700 -0.025 0.000 2.043 188 N HA -0.146 4.572 4.740 -0.037 0.000 0.193 188 N C 2.154 177.651 175.510 -0.021 0.000 1.037 188 N CA 0.966 54.002 53.050 -0.023 0.000 0.851 188 N CB -0.198 38.275 38.487 -0.023 0.000 1.027 188 N HN 0.321 nan 8.380 nan 0.000 0.422 189 I N 1.069 121.626 120.570 -0.021 0.000 2.800 189 I HA -0.138 4.010 4.170 -0.037 0.000 0.266 189 I C 1.392 177.497 176.117 -0.020 0.000 1.249 189 I CA 1.175 62.463 61.300 -0.021 0.000 1.458 189 I CB -1.168 36.819 38.000 -0.022 0.000 1.093 189 I HN 0.107 nan 8.210 nan 0.000 0.466 190 T N 0.086 114.629 114.554 -0.019 0.000 3.000 190 T HA 0.262 4.590 4.350 -0.037 0.000 0.248 190 T C 2.014 176.705 174.700 -0.014 0.000 1.034 190 T CA 0.673 62.764 62.100 -0.016 0.000 1.060 190 T CB 0.449 69.309 68.868 -0.013 0.000 0.983 190 T HN 0.344 nan 8.240 nan 0.000 0.482 191 A N 1.945 124.755 122.820 -0.016 0.000 1.873 191 A HA -0.087 4.211 4.320 -0.037 0.000 0.215 191 A C 2.244 179.818 177.584 -0.016 0.000 1.186 191 A CA 1.221 53.248 52.037 -0.017 0.000 0.616 191 A CB -0.325 18.663 19.000 -0.020 0.000 0.823 191 A HN 0.326 nan 8.150 nan 0.000 0.442 192 E N 0.182 120.372 120.200 -0.016 0.000 2.047 192 E HA -0.163 4.165 4.350 -0.037 0.000 0.191 192 E C 2.006 178.597 176.600 -0.015 0.000 0.987 192 E CA 1.155 57.546 56.400 -0.015 0.000 0.799 192 E CB -0.300 29.391 29.700 -0.015 0.000 0.752 192 E HN 0.607 nan 8.360 nan 0.000 0.449 193 K N 0.808 121.199 120.400 -0.015 0.000 2.077 193 K HA -0.207 4.091 4.320 -0.037 0.000 0.213 193 K C 2.352 178.943 176.600 -0.015 0.000 1.051 193 K CA 1.259 57.536 56.287 -0.016 0.000 0.929 193 K CB -0.446 32.043 32.500 -0.018 0.000 0.715 193 K HN 0.068 nan 8.250 nan 0.000 0.451 194 L N 1.135 122.350 121.223 -0.015 0.000 2.127 194 L HA -0.236 4.082 4.340 -0.037 0.000 0.211 194 L C 2.191 179.053 176.870 -0.013 0.000 1.089 194 L CA 1.476 56.308 54.840 -0.014 0.000 0.757 194 L CB -0.039 42.012 42.059 -0.013 0.000 0.899 194 L HN 0.032 nan 8.230 nan 0.000 0.434 195 K N -0.121 120.271 120.400 -0.013 0.000 2.031 195 K HA -0.184 4.114 4.320 -0.037 0.000 0.205 195 K C 2.001 178.595 176.600 -0.010 0.000 1.049 195 K CA 1.259 57.540 56.287 -0.011 0.000 0.939 195 K CB -0.232 32.261 32.500 -0.012 0.000 0.717 195 K HN 0.133 nan 8.250 nan 0.000 0.438 196 K N 0.664 121.058 120.400 -0.011 0.000 2.059 196 K HA -0.175 4.123 4.320 -0.037 0.000 0.212 196 K C 1.485 178.079 176.600 -0.009 0.000 1.050 196 K CA 1.600 57.881 56.287 -0.010 0.000 0.927 196 K CB -0.268 32.225 32.500 -0.011 0.000 0.714 196 K HN 0.117 nan 8.250 nan 0.000 0.447 197 L N 0.408 121.625 121.223 -0.010 0.000 2.675 197 L HA 0.026 4.344 4.340 -0.037 0.000 0.238 197 L C 0.774 177.640 176.870 -0.006 0.000 1.155 197 L CA 0.578 55.413 54.840 -0.009 0.000 0.881 197 L CB -0.282 41.771 42.059 -0.011 0.000 1.008 197 L HN 0.729 nan 8.230 nan 0.000 0.443 198 G N 0.879 109.676 108.800 -0.006 0.000 2.182 198 G HA2 -0.274 3.664 3.960 -0.037 0.000 0.248 198 G HA3 -0.274 3.664 3.960 -0.037 0.000 0.248 198 G C -0.008 174.889 174.900 -0.005 0.000 1.042 198 G CA -0.092 45.005 45.100 -0.005 0.000 0.775 198 G HN 0.336 nan 8.290 nan 0.000 0.501 199 I N -0.221 120.345 120.570 -0.007 0.000 2.465 199 I HA 0.406 4.554 4.170 -0.037 0.000 0.291 199 I C 0.402 176.512 176.117 -0.011 0.000 1.014 199 I CA -0.978 60.317 61.300 -0.008 0.000 1.093 199 I CB 1.788 39.783 38.000 -0.008 0.000 1.267 199 I HN 0.015 nan 8.210 nan 0.000 0.431 200 N N 4.214 122.907 118.700 -0.012 0.000 2.067 200 N HA 0.210 4.928 4.740 -0.037 0.000 0.227 200 N C -0.446 175.053 175.510 -0.018 0.000 1.348 200 N CA 0.046 53.087 53.050 -0.015 0.000 0.879 200 N CB 1.427 39.906 38.487 -0.012 0.000 1.109 200 N HN 0.566 nan 8.380 nan 0.000 0.501 201 K N 0.069 120.459 120.400 -0.017 0.000 2.509 201 K HA 0.405 4.703 4.320 -0.037 0.000 0.266 201 K C 0.763 177.350 176.600 -0.022 0.000 0.987 201 K CA -0.660 55.615 56.287 -0.020 0.000 0.868 201 K CB 2.367 34.860 32.500 -0.011 0.000 1.421 201 K HN -0.233 nan 8.250 nan 0.000 0.444 202 L N 0.763 121.969 121.223 -0.028 0.000 1.989 202 L HA -0.227 4.091 4.340 -0.037 0.000 0.211 202 L C 2.302 179.165 176.870 -0.012 0.000 1.071 202 L CA 1.425 56.245 54.840 -0.033 0.000 0.749 202 L CB -0.350 41.689 42.059 -0.033 0.000 0.890 202 L HN 0.516 nan 8.230 nan 0.000 0.431 203 V N 0.397 120.312 119.914 0.001 0.000 2.317 203 V HA -0.364 3.734 4.120 -0.037 0.000 0.251 203 V C 2.030 178.127 176.094 0.005 0.000 1.065 203 V CA 2.355 64.658 62.300 0.006 0.000 1.049 203 V CB -0.491 31.337 31.823 0.007 0.000 0.651 203 V HN 0.538 nan 8.190 nan 0.000 0.450 204 D N -0.108 120.293 120.400 0.002 0.000 2.271 204 D HA -0.163 4.455 4.640 -0.037 0.000 0.207 204 D C 2.057 178.362 176.300 0.010 0.000 0.983 204 D CA 1.825 55.827 54.000 0.004 0.000 0.878 204 D CB -0.373 40.426 40.800 -0.001 0.000 0.920 204 D HN 0.732 nan 8.370 nan 0.000 0.479 205 T N -1.570 112.990 114.554 0.010 0.000 3.163 205 T HA 0.003 4.331 4.350 -0.037 0.000 0.260 205 T C 1.860 176.584 174.700 0.041 0.000 1.156 205 T CA 0.253 62.366 62.100 0.022 0.000 1.072 205 T CB -0.256 68.622 68.868 0.016 0.000 0.937 205 T HN 0.163 nan 8.240 nan 0.000 0.528 206 L N 0.069 121.311 121.223 0.031 0.000 2.616 206 L HA 0.299 4.617 4.340 -0.037 0.000 0.229 206 L C 2.334 179.222 176.870 0.030 0.000 1.110 206 L CA 0.002 54.862 54.840 0.034 0.000 0.884 206 L CB 0.088 42.160 42.059 0.021 0.000 1.115 206 L HN 0.225 nan 8.230 nan 0.000 0.481 207 S N -0.338 115.377 115.700 0.026 0.000 2.470 207 S HA 0.211 4.659 4.470 -0.037 0.000 0.222 207 S C 0.944 175.561 174.600 0.028 0.000 1.024 207 S CA 0.009 58.222 58.200 0.022 0.000 0.931 207 S CB 0.407 63.615 63.200 0.014 0.000 0.791 207 S HN 0.019 nan 8.310 nan 0.000 0.513 208 I N 2.958 123.548 120.570 0.034 0.000 2.720 208 I HA 0.190 4.338 4.170 -0.037 0.000 0.287 208 I C 0.344 176.499 176.117 0.063 0.000 1.090 208 I CA -0.703 60.620 61.300 0.037 0.000 1.384 208 I CB 0.160 38.176 38.000 0.027 0.000 1.420 208 I HN 0.102 nan 8.210 nan 0.000 0.575 209 E N 4.433 124.669 120.200 0.059 0.000 2.299 209 E HA -0.039 4.289 4.350 -0.037 0.000 0.272 209 E C 0.748 177.426 176.600 0.130 0.000 1.043 209 E CA -0.279 56.175 56.400 0.090 0.000 0.895 209 E CB 0.266 30.003 29.700 0.063 0.000 1.011 209 E HN 0.438 nan 8.360 nan 0.000 0.432 210 F N 3.420 123.372 119.950 0.004 0.000 2.158 210 F HA -0.319 4.186 4.527 -0.036 0.000 0.299 210 F C 1.054 176.857 175.800 0.006 0.000 1.060 210 F CA 2.201 60.204 58.000 0.006 0.000 1.284 210 F CB 0.123 39.127 39.000 0.006 0.000 1.035 210 F HN 0.407 nan 8.300 nan 0.000 0.496 211 D N -0.767 119.659 120.400 0.043 0.000 2.162 211 D HA -0.104 4.514 4.640 -0.037 0.000 0.203 211 D C 2.160 178.415 176.300 -0.074 0.000 0.967 211 D CA 1.047 55.017 54.000 -0.050 0.000 0.840 211 D CB -0.207 40.607 40.800 0.024 0.000 0.972 211 D HN 0.170 nan 8.370 nan 0.000 0.482 212 K N 0.080 120.459 120.400 -0.036 0.000 2.103 212 K HA -0.052 4.246 4.320 -0.037 0.000 0.207 212 K C 1.874 178.435 176.600 -0.065 0.000 1.048 212 K CA 0.713 56.978 56.287 -0.035 0.000 0.930 212 K CB -0.054 32.439 32.500 -0.012 0.000 0.716 212 K HN 0.100 nan 8.250 nan 0.000 0.444 213 L N 0.406 121.572 121.223 -0.096 0.000 2.007 213 L HA -0.175 4.143 4.340 -0.037 0.000 0.205 213 L C 2.520 179.289 176.870 -0.169 0.000 1.073 213 L CA 1.429 56.196 54.840 -0.121 0.000 0.744 213 L CB -0.486 41.496 42.059 -0.127 0.000 0.898 213 L HN 0.195 nan 8.230 nan 0.000 0.435 214 K N 0.303 120.531 120.400 -0.287 0.000 2.074 214 K HA -0.215 4.083 4.320 -0.037 0.000 0.209 214 K C 1.965 178.480 176.600 -0.142 0.000 1.048 214 K CA 1.734 57.868 56.287 -0.254 0.000 0.926 214 K CB -0.485 31.827 32.500 -0.313 0.000 0.713 214 K HN 0.372 nan 8.250 nan 0.000 0.444 215 G N 1.018 109.746 108.800 -0.121 0.000 2.503 215 G HA2 -0.312 3.626 3.960 -0.037 0.000 0.221 215 G HA3 -0.312 3.626 3.960 -0.037 0.000 0.221 215 G C 1.369 176.233 174.900 -0.059 0.000 1.131 215 G CA 1.372 46.428 45.100 -0.074 0.000 0.756 215 G HN 0.455 nan 8.290 nan 0.000 0.572 216 M N -0.410 119.152 119.600 -0.063 0.000 2.999 216 M HA 0.347 4.805 4.480 -0.037 0.000 0.246 216 M C 1.885 178.157 176.300 -0.046 0.000 1.478 216 M CA 0.309 55.581 55.300 -0.047 0.000 1.243 216 M CB 0.483 33.060 32.600 -0.037 0.000 1.213 216 M HN 0.198 nan 8.290 nan 0.000 0.564 217 I N -0.654 119.886 120.570 -0.051 0.000 3.806 217 I HA 0.457 4.605 4.170 -0.037 0.000 0.321 217 I C 0.412 176.502 176.117 -0.045 0.000 1.315 217 I CA -0.014 61.262 61.300 -0.039 0.000 1.148 217 I CB -1.022 36.962 38.000 -0.025 0.000 1.028 217 I HN 0.367 nan 8.210 nan 0.000 0.415 218 G N 2.393 111.156 108.800 -0.062 0.000 2.977 218 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.686 218 G HA3 -0.280 3.658 3.960 -0.037 0.000 0.686 218 G C 0.351 175.203 174.900 -0.080 0.000 1.088 218 G CA 0.266 45.328 45.100 -0.064 0.000 0.845 218 G HN 0.704 nan 8.290 nan 0.000 0.565 219 E N 1.518 121.661 120.200 -0.096 0.000 2.169 219 E HA -0.223 4.105 4.350 -0.037 0.000 0.202 219 E C 2.646 179.224 176.600 -0.036 0.000 1.016 219 E CA 2.547 58.882 56.400 -0.108 0.000 0.817 219 E CB -0.189 29.471 29.700 -0.066 0.000 0.736 219 E HN 1.260 nan 8.360 nan 0.000 0.462 220 A N 1.085 123.894 122.820 -0.018 0.000 1.828 220 A HA -0.224 4.074 4.320 -0.037 0.000 0.215 220 A C 2.119 179.726 177.584 0.038 0.000 1.203 220 A CA 1.978 54.018 52.037 0.006 0.000 0.614 220 A CB -0.555 18.434 19.000 -0.018 0.000 0.844 220 A HN 0.205 nan 8.150 nan 0.000 0.445 221 K N -0.379 120.036 120.400 0.024 0.000 2.147 221 K HA -0.023 4.275 4.320 -0.037 0.000 0.205 221 K C 2.226 178.902 176.600 0.128 0.000 1.049 221 K CA 0.943 57.281 56.287 0.085 0.000 0.936 221 K CB -0.323 32.204 32.500 0.045 0.000 0.722 221 K HN 0.482 nan 8.250 nan 0.000 0.446 222 A N 1.854 124.696 122.820 0.037 0.000 1.841 222 A HA -0.253 4.045 4.320 -0.037 0.000 0.216 222 A C 1.901 179.550 177.584 0.107 0.000 1.199 222 A CA 1.769 53.805 52.037 -0.002 0.000 0.621 222 A CB -0.451 18.441 19.000 -0.180 0.000 0.835 222 A HN 0.181 nan 8.150 nan 0.000 0.445 223 K N -1.899 118.593 120.400 0.154 0.000 2.152 223 K HA -0.203 4.095 4.320 -0.037 0.000 0.206 223 K C 1.938 178.684 176.600 0.244 0.000 1.048 223 K CA 1.744 58.184 56.287 0.255 0.000 0.933 223 K CB -0.381 32.260 32.500 0.235 0.000 0.721 223 K HN 0.645 nan 8.250 nan 0.000 0.447 224 Y N 1.725 122.085 120.300 0.100 0.000 2.114 224 Y HA -0.225 4.303 4.550 -0.037 0.000 0.284 224 Y C 1.760 177.720 175.900 0.099 0.000 1.143 224 Y CA 1.456 59.624 58.100 0.112 0.000 1.135 224 Y CB -0.461 38.040 38.460 0.068 0.000 0.980 224 Y HN -0.078 nan 8.280 nan 0.000 0.499 225 L N -0.401 120.773 121.223 -0.082 0.000 2.046 225 L HA -0.244 4.074 4.340 -0.037 0.000 0.208 225 L C 2.564 179.381 176.870 -0.089 0.000 1.077 225 L CA 1.578 56.296 54.840 -0.204 0.000 0.747 225 L CB -0.653 41.366 42.059 -0.066 0.000 0.896 225 L HN 0.273 nan 8.230 nan 0.000 0.432 226 I N -0.745 119.842 120.570 0.028 0.000 2.127 226 I HA -0.351 3.797 4.170 -0.037 0.000 0.241 226 I C 2.881 179.027 176.117 0.048 0.000 1.075 226 I CA 1.585 62.923 61.300 0.065 0.000 1.334 226 I CB -0.328 37.760 38.000 0.148 0.000 1.040 226 I HN 0.250 nan 8.210 nan 0.000 0.405 227 S N 0.814 116.559 115.700 0.074 0.000 2.387 227 S HA -0.198 4.250 4.470 -0.037 0.000 0.230 227 S C 2.017 176.682 174.600 0.108 0.000 1.035 227 S CA 1.498 59.759 58.200 0.103 0.000 1.014 227 S CB -0.288 63.019 63.200 0.179 0.000 0.836 227 S HN 0.329 nan 8.310 nan 0.000 0.466 228 L N 0.639 121.876 121.223 0.023 0.000 2.095 228 L HA 0.070 4.388 4.340 -0.037 0.000 0.204 228 L C 2.918 179.828 176.870 0.066 0.000 1.080 228 L CA 1.047 55.903 54.840 0.027 0.000 0.759 228 L CB -0.634 41.303 42.059 -0.204 0.000 0.914 228 L HN 0.407 nan 8.230 nan 0.000 0.439 229 A N 0.209 123.040 122.820 0.018 0.000 2.024 229 A HA -0.182 4.116 4.320 -0.037 0.000 0.220 229 A C 2.132 179.734 177.584 0.029 0.000 1.164 229 A CA 1.396 53.449 52.037 0.026 0.000 0.643 229 A CB -0.435 18.572 19.000 0.012 0.000 0.806 229 A HN 0.411 nan 8.150 nan 0.000 0.451 230 R N -1.119 119.401 120.500 0.032 0.000 2.334 230 R HA 0.109 4.427 4.340 -0.037 0.000 0.216 230 R C 0.052 176.366 176.300 0.024 0.000 0.905 230 R CA 0.415 56.528 56.100 0.021 0.000 1.064 230 R CB -0.037 30.274 30.300 0.019 0.000 1.046 230 R HN 0.376 nan 8.270 nan 0.000 0.508 231 D N 2.063 122.488 120.400 0.042 0.000 2.702 231 D HA -0.218 4.400 4.640 -0.037 0.000 0.233 231 D C 0.059 176.389 176.300 0.050 0.000 1.164 231 D CA 0.979 55.000 54.000 0.034 0.000 0.638 231 D CB -0.666 40.105 40.800 -0.048 0.000 1.041 231 D HN 0.524 nan 8.370 nan 0.000 0.422 232 E N -0.262 119.985 120.200 0.078 0.000 2.585 232 E HA 0.061 4.389 4.350 -0.037 0.000 0.206 232 E C -0.454 176.196 176.600 0.083 0.000 1.007 232 E CA -0.599 55.834 56.400 0.055 0.000 1.028 232 E CB 0.198 29.917 29.700 0.031 0.000 1.087 232 E HN 0.476 nan 8.360 nan 0.000 0.455 233 Y N 0.860 121.177 120.300 0.029 0.000 2.313 233 Y HA 0.427 4.955 4.550 -0.036 0.000 0.332 233 Y C -0.919 175.010 175.900 0.049 0.000 1.071 233 Y CA -0.257 57.874 58.100 0.051 0.000 1.169 233 Y CB 0.835 39.341 38.460 0.077 0.000 1.192 233 Y HN -0.007 nan 8.280 nan 0.000 0.487 234 N N 4.062 122.333 118.700 -0.715 0.000 2.999 234 N HA 0.189 4.907 4.740 -0.037 0.000 0.244 234 N C -2.262 172.958 175.510 -0.483 0.000 1.106 234 N CA -0.524 52.267 53.050 -0.433 0.000 1.018 234 N CB 1.045 39.446 38.487 -0.144 0.000 1.600 234 N HN 0.685 nan 8.380 nan 0.000 0.621 235 E N 3.234 123.196 120.200 -0.397 0.000 2.260 235 E HA 0.358 4.686 4.350 -0.037 0.000 0.266 235 E C -2.360 174.181 176.600 -0.098 0.000 0.887 235 E CA -1.622 54.640 56.400 -0.230 0.000 0.777 235 E CB 2.284 31.855 29.700 -0.216 0.000 1.205 235 E HN 0.430 nan 8.360 nan 0.000 0.414 236 P HA 0.020 nan 4.420 nan 0.000 0.270 236 P C -0.295 176.994 177.300 -0.018 0.000 1.216 236 P CA -0.167 62.917 63.100 -0.026 0.000 0.788 236 P CB 0.776 32.465 31.700 -0.018 0.000 0.883 237 I N 1.754 122.332 120.570 0.014 0.000 2.291 237 I HA 0.262 4.410 4.170 -0.037 0.000 0.290 237 I C 0.906 177.048 176.117 0.041 0.000 1.050 237 I CA 0.060 61.382 61.300 0.035 0.000 1.245 237 I CB -0.075 37.977 38.000 0.087 0.000 1.405 237 I HN 0.318 nan 8.210 nan 0.000 0.478 238 R N 2.475 122.994 120.500 0.032 0.000 2.538 238 R HA 0.619 4.937 4.340 -0.037 0.000 0.292 238 R C -0.942 175.387 176.300 0.048 0.000 1.008 238 R CA -0.753 55.369 56.100 0.036 0.000 0.896 238 R CB 0.549 30.861 30.300 0.020 0.000 1.187 238 R HN 0.348 nan 8.270 nan 0.000 0.440 239 T N 2.873 117.462 114.554 0.058 0.000 2.754 239 T HA 0.036 4.364 4.350 -0.037 0.000 0.282 239 T C 0.044 174.777 174.700 0.055 0.000 0.923 239 T CA -0.223 61.917 62.100 0.066 0.000 1.164 239 T CB 0.078 68.984 68.868 0.064 0.000 0.873 239 T HN 0.370 nan 8.240 nan 0.000 0.537 240 R N 3.395 123.928 120.500 0.055 0.000 2.207 240 R HA 0.487 4.805 4.340 -0.037 0.000 0.334 240 R C -1.337 174.998 176.300 0.058 0.000 1.013 240 R CA -0.356 55.772 56.100 0.047 0.000 0.858 240 R CB 0.546 30.866 30.300 0.034 0.000 1.094 240 R HN 0.440 nan 8.270 nan 0.000 0.457 241 V N 4.694 124.645 119.914 0.063 0.000 2.769 241 V HA 0.387 4.485 4.120 -0.037 0.000 0.312 241 V C 0.182 176.332 176.094 0.093 0.000 1.061 241 V CA -1.179 61.165 62.300 0.072 0.000 0.931 241 V CB 1.633 33.495 31.823 0.066 0.000 1.010 241 V HN 0.854 nan 8.190 nan 0.000 0.433 242 R N 2.439 122.999 120.500 0.100 0.000 3.236 242 R HA -0.205 4.113 4.340 -0.037 0.000 0.175 242 R C 0.171 176.601 176.300 0.216 0.000 0.807 242 R CA 1.199 57.382 56.100 0.138 0.000 0.893 242 R CB 0.087 30.467 30.300 0.134 0.000 1.031 242 R HN 0.805 nan 8.270 nan 0.000 0.337 243 K N 1.399 121.910 120.400 0.185 0.000 2.619 243 K HA 0.159 4.457 4.320 -0.037 0.000 0.201 243 K C -0.877 175.712 176.600 -0.019 0.000 1.090 243 K CA 0.034 56.388 56.287 0.110 0.000 1.063 243 K CB 1.235 33.737 32.500 0.003 0.000 0.810 243 K HN 0.533 nan 8.250 nan 0.000 0.506 244 S N 0.673 116.513 115.700 0.232 0.000 2.578 244 S HA 0.456 4.904 4.470 -0.037 0.000 0.285 244 S C -2.108 172.679 174.600 0.312 0.000 1.126 244 S CA -0.802 57.519 58.200 0.201 0.000 0.878 244 S CB 1.047 64.265 63.200 0.029 0.000 1.091 244 S HN 0.045 nan 8.310 nan 0.000 0.450 245 I N 3.194 123.977 120.570 0.356 0.000 2.569 245 I HA 0.762 4.910 4.170 -0.037 0.000 0.290 245 I C 0.633 176.835 176.117 0.142 0.000 1.088 245 I CA -0.025 61.405 61.300 0.216 0.000 1.047 245 I CB 1.390 39.499 38.000 0.181 0.000 1.237 245 I HN 0.975 nan 8.210 nan 0.000 0.421 246 G N 5.737 114.576 108.800 0.064 0.000 2.827 246 G HA2 0.751 4.689 3.960 -0.037 0.000 0.296 246 G HA3 0.751 4.689 3.960 -0.037 0.000 0.296 246 G C -1.440 173.466 174.900 0.009 0.000 1.362 246 G CA -0.461 44.634 45.100 -0.009 0.000 0.809 246 G HN 0.336 nan 8.290 nan 0.000 0.522 247 R N -0.228 120.263 120.500 -0.016 0.000 2.522 247 R HA 0.440 4.758 4.340 -0.037 0.000 0.273 247 R C -1.629 174.675 176.300 0.006 0.000 1.133 247 R CA -0.510 55.601 56.100 0.018 0.000 0.969 247 R CB 1.202 31.531 30.300 0.049 0.000 1.235 247 R HN 0.558 nan 8.270 nan 0.000 0.433 248 I N 3.966 124.545 120.570 0.015 0.000 2.545 248 I HA 0.554 4.702 4.170 -0.037 0.000 0.292 248 I C 0.305 176.434 176.117 0.019 0.000 1.040 248 I CA -1.281 60.023 61.300 0.006 0.000 1.068 248 I CB 2.214 40.208 38.000 -0.010 0.000 1.251 248 I HN 0.335 nan 8.210 nan 0.000 0.424 249 V N 1.176 121.097 119.914 0.012 0.000 3.102 249 V HA 0.652 4.750 4.120 -0.037 0.000 0.312 249 V C -0.327 175.729 176.094 -0.064 0.000 1.135 249 V CA -0.484 61.825 62.300 0.014 0.000 1.022 249 V CB 1.970 33.845 31.823 0.088 0.000 1.056 249 V HN 0.723 nan 8.190 nan 0.000 0.436 250 T N 4.757 119.274 114.554 -0.063 0.000 2.733 250 T HA 0.517 4.845 4.350 -0.037 0.000 0.294 250 T C 0.093 174.646 174.700 -0.244 0.000 0.956 250 T CA -0.289 61.739 62.100 -0.119 0.000 0.987 250 T CB 0.561 69.408 68.868 -0.036 0.000 0.920 250 T HN 0.699 nan 8.240 nan 0.000 0.470 251 M N 2.975 122.302 119.600 -0.455 0.000 2.238 251 M HA 0.207 4.665 4.480 -0.037 0.000 0.347 251 M C 1.581 177.764 176.300 -0.195 0.000 1.173 251 M CA -0.187 54.686 55.300 -0.711 0.000 1.147 251 M CB 0.660 32.855 32.600 -0.675 0.000 1.547 251 M HN 0.571 nan 8.290 nan 0.000 0.455 252 K N 1.388 121.794 120.400 0.010 0.000 2.228 252 K HA -0.170 4.128 4.320 -0.037 0.000 0.205 252 K C 0.628 177.257 176.600 0.048 0.000 1.045 252 K CA 1.391 57.739 56.287 0.101 0.000 0.931 252 K CB -0.093 32.513 32.500 0.177 0.000 0.727 252 K HN 0.641 nan 8.250 nan 0.000 0.458 253 R N -0.088 120.417 120.500 0.008 0.000 2.781 253 R HA 0.282 4.600 4.340 -0.037 0.000 0.269 253 R C -1.018 175.261 176.300 -0.037 0.000 1.025 253 R CA -0.811 55.287 56.100 -0.003 0.000 0.914 253 R CB 0.279 30.588 30.300 0.015 0.000 1.236 253 R HN -0.212 nan 8.270 nan 0.000 0.465 254 N N -0.079 118.605 118.700 -0.028 0.000 2.493 254 N HA 0.399 5.117 4.740 -0.037 0.000 0.275 254 N C -0.580 174.917 175.510 -0.022 0.000 1.186 254 N CA -0.123 52.905 53.050 -0.036 0.000 0.978 254 N CB 1.511 39.982 38.487 -0.027 0.000 1.184 254 N HN 0.625 nan 8.380 nan 0.000 0.487 255 S N -0.350 115.335 115.700 -0.024 0.000 2.656 255 S HA 0.323 4.771 4.470 -0.037 0.000 0.265 255 S C -1.005 173.589 174.600 -0.009 0.000 1.110 255 S CA -0.639 57.555 58.200 -0.009 0.000 0.821 255 S CB 0.882 64.085 63.200 0.006 0.000 1.099 255 S HN 0.608 nan 8.310 nan 0.000 0.471 256 R N 1.041 121.541 120.500 -0.001 0.000 2.629 256 R HA 0.287 4.605 4.340 -0.037 0.000 0.408 256 R C -0.448 175.856 176.300 0.006 0.000 1.057 256 R CA -0.221 55.879 56.100 0.000 0.000 1.119 256 R CB 0.309 30.609 30.300 -0.000 0.000 1.403 256 R HN 0.467 nan 8.270 nan 0.000 0.576 257 N N 1.942 120.650 118.700 0.012 0.000 2.558 257 N HA -0.011 4.707 4.740 -0.037 0.000 0.233 257 N C 1.038 176.558 175.510 0.017 0.000 1.038 257 N CA -0.062 52.999 53.050 0.017 0.000 0.934 257 N CB 1.156 39.657 38.487 0.023 0.000 1.175 257 N HN 0.100 nan 8.380 nan 0.000 0.512 258 L N 3.681 124.911 121.223 0.011 0.000 2.034 258 L HA -0.175 4.143 4.340 -0.037 0.000 0.217 258 L C 1.615 178.484 176.870 -0.003 0.000 1.077 258 L CA 1.985 56.827 54.840 0.003 0.000 0.769 258 L CB -0.251 41.813 42.059 0.009 0.000 0.890 258 L HN 0.520 nan 8.230 nan 0.000 0.435 259 E N -0.709 119.498 120.200 0.011 0.000 2.482 259 E HA -0.164 4.164 4.350 -0.037 0.000 0.196 259 E C 1.944 178.553 176.600 0.016 0.000 1.047 259 E CA 0.695 57.103 56.400 0.013 0.000 0.869 259 E CB 0.145 29.860 29.700 0.025 0.000 0.836 259 E HN 0.728 nan 8.360 nan 0.000 0.520 260 E N 0.087 120.307 120.200 0.033 0.000 2.216 260 E HA 0.015 4.343 4.350 -0.037 0.000 0.192 260 E C 1.957 178.639 176.600 0.137 0.000 0.973 260 E CA 0.101 56.543 56.400 0.070 0.000 0.851 260 E CB 0.267 30.014 29.700 0.078 0.000 0.804 260 E HN 0.139 nan 8.360 nan 0.000 0.477 261 I N 0.746 121.381 120.570 0.108 0.000 2.235 261 I HA -0.179 3.969 4.170 -0.037 0.000 0.241 261 I C 2.397 178.563 176.117 0.081 0.000 1.085 261 I CA 0.658 62.059 61.300 0.169 0.000 1.378 261 I CB -0.257 37.769 38.000 0.043 0.000 1.076 261 I HN 0.017 nan 8.210 nan 0.000 0.415 262 K N 1.422 121.760 120.400 -0.102 0.000 2.162 262 K HA -0.246 4.052 4.320 -0.037 0.000 0.219 262 K C -0.697 175.652 176.600 -0.418 0.000 1.038 262 K CA 2.671 58.734 56.287 -0.372 0.000 0.946 262 K CB -1.500 30.827 32.500 -0.288 0.000 0.783 262 K HN 0.247 nan 8.250 nan 0.000 0.470 263 P HA -0.200 nan 4.420 nan 0.000 0.215 263 P C 1.052 178.274 177.300 -0.130 0.000 1.157 263 P CA 1.779 64.793 63.100 -0.144 0.000 0.868 263 P CB -0.232 31.321 31.700 -0.246 0.000 0.788 264 Y N -0.358 119.924 120.300 -0.029 0.000 2.181 264 Y HA -0.127 4.400 4.550 -0.038 0.000 0.288 264 Y C 2.709 178.597 175.900 -0.020 0.000 1.146 264 Y CA 0.556 58.652 58.100 -0.006 0.000 1.164 264 Y CB -1.474 36.977 38.460 -0.015 0.000 0.982 264 Y HN -0.133 nan 8.280 nan 0.000 0.515 265 L N -1.080 120.178 121.223 0.058 0.000 2.083 265 L HA -0.185 4.133 4.340 -0.037 0.000 0.209 265 L C 1.677 178.577 176.870 0.050 0.000 1.083 265 L CA 1.713 56.532 54.840 -0.036 0.000 0.752 265 L CB -0.714 41.219 42.059 -0.210 0.000 0.899 265 L HN 0.084 nan 8.230 nan 0.000 0.433 266 F N -0.544 119.417 119.950 0.019 0.000 2.661 266 F HA 0.070 4.574 4.527 -0.037 0.000 0.298 266 F C 2.566 178.376 175.800 0.016 0.000 1.137 266 F CA 0.674 58.656 58.000 -0.030 0.000 1.454 266 F CB -0.761 38.316 39.000 0.128 0.000 1.103 266 F HN 0.183 nan 8.300 nan 0.000 0.577 267 R N 0.143 120.773 120.500 0.217 0.000 2.156 267 R HA 0.113 4.431 4.340 -0.037 0.000 0.207 267 R C 2.230 178.617 176.300 0.146 0.000 1.040 267 R CA 0.964 57.161 56.100 0.162 0.000 1.013 267 R CB -0.145 30.227 30.300 0.120 0.000 0.931 267 R HN 0.097 nan 8.270 nan 0.000 0.465 268 A N 1.520 124.418 122.820 0.130 0.000 1.873 268 A HA -0.078 4.220 4.320 -0.037 0.000 0.215 268 A C 2.077 179.729 177.584 0.114 0.000 1.186 268 A CA 1.131 53.228 52.037 0.101 0.000 0.616 268 A CB -0.446 18.590 19.000 0.060 0.000 0.823 268 A HN 0.301 nan 8.150 nan 0.000 0.442 269 I N -0.608 120.035 120.570 0.122 0.000 2.076 269 I HA -0.255 3.893 4.170 -0.037 0.000 0.237 269 I C 2.590 178.900 176.117 0.323 0.000 1.059 269 I CA 1.507 62.932 61.300 0.209 0.000 1.317 269 I CB -0.543 37.503 38.000 0.076 0.000 1.037 269 I HN 0.289 nan 8.210 nan 0.000 0.398 270 E N 0.917 121.261 120.200 0.241 0.000 2.108 270 E HA -0.293 4.035 4.350 -0.037 0.000 0.203 270 E C 2.062 178.838 176.600 0.292 0.000 1.022 270 E CA 1.828 58.400 56.400 0.285 0.000 0.823 270 E CB -0.276 29.555 29.700 0.218 0.000 0.744 270 E HN 0.562 nan 8.360 nan 0.000 0.456 271 E N -0.207 120.132 120.200 0.232 0.000 2.152 271 E HA -0.055 4.273 4.350 -0.037 0.000 0.192 271 E C 2.164 178.915 176.600 0.252 0.000 0.983 271 E CA 0.731 57.274 56.400 0.238 0.000 0.818 271 E CB 0.072 29.875 29.700 0.172 0.000 0.758 271 E HN 0.058 nan 8.360 nan 0.000 0.467 272 S N 0.191 116.029 115.700 0.231 0.000 2.383 272 S HA -0.134 4.314 4.470 -0.037 0.000 0.227 272 S C 1.596 176.288 174.600 0.154 0.000 1.026 272 S CA 0.811 59.133 58.200 0.204 0.000 0.981 272 S CB -0.234 63.114 63.200 0.247 0.000 0.818 272 S HN 0.294 nan 8.310 nan 0.000 0.472 273 Y N 0.355 120.800 120.300 0.243 0.000 2.163 273 Y HA -0.144 4.384 4.550 -0.037 0.000 0.288 273 Y C 2.339 178.304 175.900 0.107 0.000 1.136 273 Y CA 1.162 59.325 58.100 0.104 0.000 1.147 273 Y CB -0.795 37.716 38.460 0.085 0.000 0.987 273 Y HN 0.309 nan 8.280 nan 0.000 0.509 274 Y N 1.288 121.706 120.300 0.197 0.000 2.128 274 Y HA -0.266 4.262 4.550 -0.037 0.000 0.284 274 Y C 1.957 177.892 175.900 0.059 0.000 1.154 274 Y CA 1.841 60.007 58.100 0.109 0.000 1.149 274 Y CB -0.424 38.091 38.460 0.091 0.000 0.976 274 Y HN 0.018 nan 8.280 nan 0.000 0.505 275 K N -0.181 120.173 120.400 -0.076 0.000 2.365 275 K HA -0.067 4.231 4.320 -0.037 0.000 0.199 275 K C 2.129 178.634 176.600 -0.159 0.000 1.045 275 K CA 0.779 56.958 56.287 -0.180 0.000 0.962 275 K CB -0.118 32.359 32.500 -0.039 0.000 0.759 275 K HN 0.382 nan 8.250 nan 0.000 0.469 276 L N 0.769 121.923 121.223 -0.115 0.000 2.072 276 L HA -0.183 4.135 4.340 -0.037 0.000 0.205 276 L C 0.828 177.582 176.870 -0.193 0.000 1.079 276 L CA 1.153 55.881 54.840 -0.188 0.000 0.752 276 L CB -0.140 41.800 42.059 -0.198 0.000 0.906 276 L HN 0.291 nan 8.230 nan 0.000 0.436 277 D N -1.019 119.305 120.400 -0.127 0.000 4.089 277 D HA -0.337 4.281 4.640 -0.037 0.000 0.141 277 D C 1.134 177.394 176.300 -0.067 0.000 0.858 277 D CA 2.278 56.212 54.000 -0.109 0.000 1.094 277 D CB -0.709 39.998 40.800 -0.156 0.000 0.550 277 D HN 0.072 nan 8.370 nan 0.000 0.562 278 K N -0.059 120.293 120.400 -0.080 0.000 2.418 278 K HA 0.111 4.409 4.320 -0.037 0.000 0.195 278 K C 0.483 177.042 176.600 -0.070 0.000 1.035 278 K CA 0.142 56.396 56.287 -0.055 0.000 1.003 278 K CB 0.073 32.546 32.500 -0.045 0.000 0.793 278 K HN 0.165 nan 8.250 nan 0.000 0.494 279 R N 1.914 122.331 120.500 -0.139 0.000 2.449 279 R HA 0.088 4.406 4.340 -0.037 0.000 0.296 279 R C -0.168 176.066 176.300 -0.110 0.000 1.047 279 R CA 0.155 56.144 56.100 -0.184 0.000 1.018 279 R CB 0.408 30.431 30.300 -0.462 0.000 0.962 279 R HN 0.011 nan 8.270 nan 0.000 0.428 280 I N 6.136 126.713 120.570 0.012 0.000 2.312 280 I HA 0.263 4.411 4.170 -0.037 0.000 0.290 280 I C -1.962 174.280 176.117 0.209 0.000 1.008 280 I CA -3.288 58.058 61.300 0.077 0.000 1.226 280 I CB 1.040 39.080 38.000 0.068 0.000 1.371 280 I HN 0.261 nan 8.210 nan 0.000 0.468 281 P HA 0.337 nan 4.420 nan 0.000 0.296 281 P C -0.213 177.178 177.300 0.153 0.000 1.306 281 P CA -0.561 62.724 63.100 0.309 0.000 0.818 281 P CB 1.940 33.818 31.700 0.297 0.000 0.969 282 K N 1.378 121.857 120.400 0.132 0.000 2.361 282 K HA 0.334 4.632 4.320 -0.037 0.000 0.194 282 K C 0.687 177.390 176.600 0.171 0.000 1.032 282 K CA 0.147 56.509 56.287 0.124 0.000 1.048 282 K CB 0.730 33.288 32.500 0.097 0.000 0.842 282 K HN 0.524 nan 8.250 nan 0.000 0.526 283 A N 1.492 124.409 122.820 0.163 0.000 2.435 283 A HA 0.688 4.986 4.320 -0.037 0.000 0.304 283 A C -1.396 176.339 177.584 0.251 0.000 1.064 283 A CA -0.719 51.426 52.037 0.181 0.000 0.727 283 A CB 1.371 20.429 19.000 0.096 0.000 1.284 283 A HN 0.221 nan 8.150 nan 0.000 0.415 284 I N 0.913 121.598 120.570 0.192 0.000 2.569 284 I HA 0.632 4.780 4.170 -0.037 0.000 0.290 284 I C -1.628 174.442 176.117 -0.078 0.000 1.088 284 I CA -0.453 60.951 61.300 0.173 0.000 1.047 284 I CB 1.706 39.904 38.000 0.329 0.000 1.237 284 I HN 0.826 nan 8.210 nan 0.000 0.421 285 H N 5.115 124.142 119.070 -0.071 0.000 2.547 285 H HA 0.512 5.046 4.556 -0.037 0.000 0.342 285 H C -0.939 174.326 175.328 -0.105 0.000 1.048 285 H CA -0.407 55.602 56.048 -0.065 0.000 1.204 285 H CB 2.277 31.999 29.762 -0.067 0.000 1.493 285 H HN 0.306 nan 8.280 nan 0.000 0.511 286 V N 5.248 125.189 119.914 0.044 0.000 2.406 286 V HA 0.255 4.353 4.120 -0.037 0.000 0.272 286 V C -0.253 175.852 176.094 0.018 0.000 1.043 286 V CA -0.407 61.896 62.300 0.004 0.000 0.915 286 V CB 1.113 32.941 31.823 0.008 0.000 0.988 286 V HN 0.482 nan 8.190 nan 0.000 0.466 287 V N 3.800 123.707 119.914 -0.011 0.000 2.815 287 V HA 0.959 5.057 4.120 -0.037 0.000 0.314 287 V C 0.018 176.096 176.094 -0.026 0.000 1.064 287 V CA -0.525 61.765 62.300 -0.016 0.000 0.952 287 V CB 1.957 33.761 31.823 -0.032 0.000 1.020 287 V HN 1.002 nan 8.190 nan 0.000 0.439 288 A N 2.817 125.622 122.820 -0.026 0.000 2.500 288 A HA 0.663 4.961 4.320 -0.037 0.000 0.288 288 A C -1.145 176.419 177.584 -0.034 0.000 1.045 288 A CA -0.420 51.596 52.037 -0.035 0.000 0.830 288 A CB 1.225 20.205 19.000 -0.033 0.000 1.337 288 A HN 0.621 nan 8.150 nan 0.000 0.400 289 V N 3.093 122.984 119.914 -0.039 0.000 2.555 289 V HA 0.400 4.499 4.120 -0.037 0.000 0.286 289 V C 1.317 177.390 176.094 -0.035 0.000 1.044 289 V CA 0.550 62.829 62.300 -0.035 0.000 1.026 289 V CB 1.104 32.906 31.823 -0.035 0.000 0.981 289 V HN 1.084 nan 8.190 nan 0.000 0.480 290 T N 1.069 115.607 114.554 -0.028 0.000 2.754 290 T HA 0.165 4.493 4.350 -0.037 0.000 0.286 290 T C 1.026 175.711 174.700 -0.025 0.000 0.997 290 T CA -0.055 62.030 62.100 -0.025 0.000 0.982 290 T CB 0.918 69.774 68.868 -0.020 0.000 1.027 290 T HN 0.769 nan 8.240 nan 0.000 0.529 291 E N 0.203 120.390 120.200 -0.022 0.000 2.208 291 E HA -0.138 4.190 4.350 -0.037 0.000 0.193 291 E C 0.998 177.588 176.600 -0.016 0.000 0.988 291 E CA 0.943 57.331 56.400 -0.020 0.000 0.828 291 E CB -0.137 29.553 29.700 -0.017 0.000 0.763 291 E HN 0.780 nan 8.360 nan 0.000 0.478 292 D N 0.768 121.159 120.400 -0.015 0.000 2.346 292 D HA -0.084 4.534 4.640 -0.037 0.000 0.248 292 D C 0.283 176.574 176.300 -0.015 0.000 1.173 292 D CA 0.007 53.999 54.000 -0.013 0.000 0.878 292 D CB -0.131 40.662 40.800 -0.012 0.000 0.919 292 D HN 0.155 nan 8.370 nan 0.000 0.513 293 L N 0.384 121.596 121.223 -0.017 0.000 3.660 293 L HA -0.219 4.099 4.340 -0.037 0.000 0.440 293 L C 0.223 177.081 176.870 -0.019 0.000 1.262 293 L CA 0.715 55.544 54.840 -0.019 0.000 0.837 293 L CB -1.757 40.292 42.059 -0.017 0.000 1.689 293 L HN 0.161 nan 8.230 nan 0.000 0.890 294 D N -0.011 120.377 120.400 -0.020 0.000 2.506 294 D HA 0.700 5.318 4.640 -0.037 0.000 0.272 294 D C 0.194 176.481 176.300 -0.022 0.000 1.214 294 D CA -0.358 53.630 54.000 -0.020 0.000 1.067 294 D CB 0.981 41.771 40.800 -0.017 0.000 1.117 294 D HN 0.159 nan 8.370 nan 0.000 0.578 295 I N 1.320 121.876 120.570 -0.023 0.000 2.503 295 I HA 0.199 4.347 4.170 -0.037 0.000 0.282 295 I C -0.714 175.391 176.117 -0.021 0.000 1.059 295 I CA -0.855 60.430 61.300 -0.025 0.000 1.081 295 I CB 2.135 40.117 38.000 -0.031 0.000 1.210 295 I HN -0.049 nan 8.210 nan 0.000 0.450 296 V N 6.277 126.181 119.914 -0.017 0.000 2.409 296 V HA 0.742 4.840 4.120 -0.037 0.000 0.291 296 V C -0.300 175.794 176.094 -0.000 0.000 1.020 296 V CA 0.020 62.316 62.300 -0.008 0.000 0.848 296 V CB 1.896 33.715 31.823 -0.007 0.000 0.990 296 V HN 0.793 nan 8.190 nan 0.000 0.430 297 S N 7.566 123.275 115.700 0.016 0.000 2.672 297 S HA 0.706 5.154 4.470 -0.037 0.000 0.291 297 S C -0.936 173.728 174.600 0.107 0.000 1.145 297 S CA -0.990 57.241 58.200 0.051 0.000 1.013 297 S CB 1.862 65.080 63.200 0.030 0.000 1.017 297 S HN 0.701 nan 8.310 nan 0.000 0.487 298 R N 2.219 122.774 120.500 0.091 0.000 2.310 298 R HA 0.676 4.994 4.340 -0.037 0.000 0.324 298 R C 0.514 176.819 176.300 0.009 0.000 0.955 298 R CA -0.231 55.905 56.100 0.060 0.000 0.830 298 R CB 1.434 31.746 30.300 0.020 0.000 1.154 298 R HN 0.933 nan 8.270 nan 0.000 0.458 299 G N 1.214 109.936 108.800 -0.129 0.000 3.107 299 G HA2 0.696 4.634 3.960 -0.037 0.000 0.232 299 G HA3 0.696 4.634 3.960 -0.037 0.000 0.232 299 G C -1.034 173.661 174.900 -0.341 0.000 1.339 299 G CA -0.294 44.459 45.100 -0.578 0.000 1.033 299 G HN 0.370 nan 8.290 nan 0.000 0.567 300 R N -1.802 118.490 120.500 -0.346 0.000 2.664 300 R HA 0.505 4.823 4.340 -0.037 0.000 0.260 300 R C -1.828 174.423 176.300 -0.082 0.000 1.062 300 R CA -0.377 55.612 56.100 -0.186 0.000 0.902 300 R CB 0.939 31.153 30.300 -0.144 0.000 1.258 300 R HN 0.575 nan 8.270 nan 0.000 0.465 301 T N 4.496 118.981 114.554 -0.115 0.000 2.892 301 T HA 0.516 4.844 4.350 -0.037 0.000 0.311 301 T C -0.749 173.906 174.700 -0.075 0.000 1.033 301 T CA -0.269 61.828 62.100 -0.004 0.000 0.991 301 T CB -0.045 68.811 68.868 -0.020 0.000 0.981 301 T HN 0.276 nan 8.240 nan 0.000 0.457 302 F N 4.009 123.879 119.950 -0.134 0.000 2.378 302 F HA 0.354 4.859 4.527 -0.037 0.000 0.319 302 F C -0.964 174.674 175.800 -0.270 0.000 1.155 302 F CA -2.161 55.670 58.000 -0.282 0.000 1.157 302 F CB 0.533 39.229 39.000 -0.506 0.000 1.252 302 F HN 0.317 nan 8.300 nan 0.000 0.550 303 P HA 0.033 nan 4.420 nan 0.000 0.255 303 P C -1.029 176.293 177.300 0.037 0.000 1.301 303 P CA 0.742 63.818 63.100 -0.039 0.000 0.817 303 P CB -0.308 31.390 31.700 -0.002 0.000 1.259 304 H N -3.788 115.384 119.070 0.170 0.000 2.918 304 H HA 0.635 5.168 4.556 -0.037 0.000 0.303 304 H C -0.056 175.321 175.328 0.081 0.000 1.380 304 H CA -1.030 55.083 56.048 0.108 0.000 1.134 304 H CB -0.014 29.800 29.762 0.087 0.000 1.842 304 H HN -0.111 nan 8.280 nan 0.000 0.533 305 G N -0.142 108.839 108.800 0.301 0.000 2.569 305 G HA2 0.441 4.380 3.960 -0.037 0.000 0.249 305 G HA3 0.441 4.380 3.960 -0.037 0.000 0.249 305 G C -0.408 174.576 174.900 0.140 0.000 1.216 305 G CA -0.742 44.462 45.100 0.173 0.000 0.845 305 G HN 0.623 nan 8.290 nan 0.000 0.568 306 I N 1.273 121.855 120.570 0.019 0.000 2.321 306 I HA 0.219 4.367 4.170 -0.037 0.000 0.291 306 I C 0.635 176.747 176.117 -0.008 0.000 0.998 306 I CA -0.542 60.715 61.300 -0.072 0.000 1.227 306 I CB 1.585 39.526 38.000 -0.099 0.000 1.368 306 I HN 0.495 nan 8.210 nan 0.000 0.466 307 S N 5.109 120.773 115.700 -0.060 0.000 2.562 307 S HA 0.218 4.666 4.470 -0.037 0.000 0.275 307 S C 1.047 175.551 174.600 -0.160 0.000 1.281 307 S CA -0.747 57.388 58.200 -0.108 0.000 1.045 307 S CB 1.866 64.995 63.200 -0.118 0.000 0.962 307 S HN 0.794 nan 8.310 nan 0.000 0.503 308 K N 1.094 121.183 120.400 -0.520 0.000 2.127 308 K HA -0.293 4.005 4.320 -0.037 0.000 0.212 308 K C 1.844 178.425 176.600 -0.031 0.000 1.050 308 K CA 2.229 58.058 56.287 -0.763 0.000 0.929 308 K CB -0.358 31.592 32.500 -0.916 0.000 0.715 308 K HN 0.771 nan 8.250 nan 0.000 0.457 309 E N 0.063 120.211 120.200 -0.087 0.000 2.070 309 E HA -0.159 4.169 4.350 -0.037 0.000 0.197 309 E C 1.717 178.363 176.600 0.077 0.000 1.004 309 E CA 2.285 58.662 56.400 -0.039 0.000 0.805 309 E CB -0.435 29.201 29.700 -0.106 0.000 0.744 309 E HN 0.380 nan 8.360 nan 0.000 0.451 310 T N 0.239 114.817 114.554 0.039 0.000 2.777 310 T HA -0.095 4.233 4.350 -0.037 0.000 0.266 310 T C 1.790 176.584 174.700 0.158 0.000 1.040 310 T CA 1.427 63.560 62.100 0.054 0.000 1.141 310 T CB -0.596 68.222 68.868 -0.082 0.000 0.868 310 T HN 0.362 nan 8.240 nan 0.000 0.444 311 A N 0.842 123.798 122.820 0.227 0.000 1.869 311 A HA -0.208 4.090 4.320 -0.037 0.000 0.218 311 A C 2.017 179.809 177.584 0.347 0.000 1.203 311 A CA 1.960 54.233 52.037 0.395 0.000 0.638 311 A CB -1.365 18.043 19.000 0.679 0.000 0.831 311 A HN 0.579 nan 8.150 nan 0.000 0.450 312 Y N -0.054 120.375 120.300 0.216 0.000 2.081 312 Y HA -0.242 4.286 4.550 -0.037 0.000 0.280 312 Y C 3.237 179.274 175.900 0.229 0.000 1.163 312 Y CA 1.951 60.154 58.100 0.172 0.000 1.135 312 Y CB -0.635 37.740 38.460 -0.142 0.000 0.970 312 Y HN 0.382 nan 8.280 nan 0.000 0.498 313 S N -0.244 115.648 115.700 0.320 0.000 2.377 313 S HA -0.333 4.115 4.470 -0.037 0.000 0.224 313 S C 2.065 176.815 174.600 0.251 0.000 1.042 313 S CA 2.043 60.389 58.200 0.243 0.000 1.086 313 S CB -0.419 62.889 63.200 0.179 0.000 0.995 313 S HN 0.531 nan 8.310 nan 0.000 0.428 314 E N 0.484 120.846 120.200 0.269 0.000 2.152 314 E HA -0.014 4.314 4.350 -0.037 0.000 0.192 314 E C 2.150 178.881 176.600 0.217 0.000 0.983 314 E CA 1.139 57.702 56.400 0.272 0.000 0.818 314 E CB -0.549 29.387 29.700 0.393 0.000 0.758 314 E HN 0.455 nan 8.360 nan 0.000 0.467 315 S N -0.798 115.042 115.700 0.234 0.000 2.392 315 S HA -0.183 4.265 4.470 -0.037 0.000 0.232 315 S C 1.869 176.554 174.600 0.142 0.000 1.041 315 S CA 1.612 59.920 58.200 0.179 0.000 1.026 315 S CB -0.379 62.951 63.200 0.217 0.000 0.845 315 S HN 0.213 nan 8.310 nan 0.000 0.465 316 V N 1.685 121.713 119.914 0.191 0.000 2.270 316 V HA -0.084 4.014 4.120 -0.037 0.000 0.245 316 V C 2.800 178.950 176.094 0.092 0.000 1.043 316 V CA 1.680 64.061 62.300 0.135 0.000 1.014 316 V CB -0.712 31.229 31.823 0.196 0.000 0.645 316 V HN 0.317 nan 8.190 nan 0.000 0.447 317 K N 0.142 120.606 120.400 0.106 0.000 2.097 317 K HA 0.003 4.301 4.320 -0.037 0.000 0.205 317 K C 2.122 178.754 176.600 0.054 0.000 1.050 317 K CA 1.194 57.526 56.287 0.076 0.000 0.938 317 K CB -0.578 31.971 32.500 0.082 0.000 0.718 317 K HN 0.419 nan 8.250 nan 0.000 0.442 318 L N 0.548 121.807 121.223 0.060 0.000 2.083 318 L HA -0.207 4.111 4.340 -0.037 0.000 0.209 318 L C 2.419 179.305 176.870 0.026 0.000 1.083 318 L CA 0.711 55.572 54.840 0.035 0.000 0.752 318 L CB -0.544 41.537 42.059 0.036 0.000 0.899 318 L HN 0.132 nan 8.230 nan 0.000 0.433 319 L N -0.226 121.013 121.223 0.028 0.000 2.056 319 L HA -0.202 4.116 4.340 -0.037 0.000 0.207 319 L C 2.505 179.382 176.870 0.011 0.000 1.078 319 L CA 1.697 56.544 54.840 0.011 0.000 0.749 319 L CB -0.680 41.376 42.059 -0.004 0.000 0.901 319 L HN 0.209 nan 8.230 nan 0.000 0.433 320 Q N -0.422 119.390 119.800 0.021 0.000 2.124 320 Q HA -0.271 4.047 4.340 -0.037 0.000 0.202 320 Q C 2.286 178.295 176.000 0.015 0.000 0.977 320 Q CA 1.896 57.711 55.803 0.019 0.000 0.850 320 Q CB -0.143 28.613 28.738 0.029 0.000 0.901 320 Q HN 0.535 nan 8.270 nan 0.000 0.429 321 K N 0.788 121.197 120.400 0.016 0.000 2.009 321 K HA -0.185 4.113 4.320 -0.037 0.000 0.210 321 K C 2.012 178.616 176.600 0.007 0.000 1.049 321 K CA 1.316 57.609 56.287 0.010 0.000 0.929 321 K CB -0.148 32.357 32.500 0.008 0.000 0.714 321 K HN 0.118 nan 8.250 nan 0.000 0.440 322 I N 1.226 121.800 120.570 0.007 0.000 2.053 322 I HA -0.390 3.758 4.170 -0.037 0.000 0.236 322 I C 2.318 178.436 176.117 0.001 0.000 1.038 322 I CA 1.564 62.866 61.300 0.004 0.000 1.304 322 I CB -0.555 37.446 38.000 0.002 0.000 1.023 322 I HN 0.210 nan 8.210 nan 0.000 0.395 323 L N 0.382 121.605 121.223 0.001 0.000 2.103 323 L HA -0.285 4.033 4.340 -0.037 0.000 0.215 323 L C 2.589 179.460 176.870 0.002 0.000 1.080 323 L CA 1.815 56.655 54.840 0.000 0.000 0.764 323 L CB -0.703 41.357 42.059 0.002 0.000 0.890 323 L HN 0.424 nan 8.230 nan 0.000 0.435 324 E N 0.261 120.463 120.200 0.004 0.000 2.478 324 E HA -0.175 4.153 4.350 -0.037 0.000 0.198 324 E C 1.139 177.740 176.600 0.002 0.000 1.046 324 E CA 0.837 57.239 56.400 0.004 0.000 0.870 324 E CB 0.265 29.969 29.700 0.006 0.000 0.818 324 E HN 0.612 nan 8.360 nan 0.000 0.527 325 E N -0.368 119.832 120.200 0.001 0.000 2.676 325 E HA 0.127 4.455 4.350 -0.037 0.000 0.225 325 E C -0.440 176.159 176.600 -0.002 0.000 0.944 325 E CA -0.135 56.265 56.400 -0.000 0.000 1.156 325 E CB 0.789 30.488 29.700 -0.000 0.000 1.117 325 E HN 0.100 nan 8.360 nan 0.000 0.523 326 D N -0.340 120.059 120.400 -0.002 0.000 2.712 326 D HA 0.250 4.868 4.640 -0.037 0.000 0.252 326 D C 0.408 176.705 176.300 -0.004 0.000 1.123 326 D CA -0.325 53.673 54.000 -0.004 0.000 1.109 326 D CB 1.475 42.272 40.800 -0.005 0.000 1.313 326 D HN -0.121 nan 8.370 nan 0.000 0.629 327 E N -1.226 118.970 120.200 -0.006 0.000 2.783 327 E HA 0.169 4.497 4.350 -0.037 0.000 0.205 327 E C -0.048 176.548 176.600 -0.007 0.000 0.955 327 E CA -0.367 56.030 56.400 -0.005 0.000 1.594 327 E CB 0.502 30.200 29.700 -0.005 0.000 1.686 327 E HN 0.096 nan 8.360 nan 0.000 0.902 328 R N 2.575 123.070 120.500 -0.009 0.000 2.890 328 R HA -0.035 4.283 4.340 -0.037 0.000 0.271 328 R C -0.258 176.034 176.300 -0.013 0.000 0.983 328 R CA 0.675 56.768 56.100 -0.011 0.000 1.145 328 R CB -0.022 30.270 30.300 -0.013 0.000 1.050 328 R HN -0.036 nan 8.270 nan 0.000 0.465 329 K N 1.215 121.606 120.400 -0.015 0.000 2.258 329 K HA 0.279 4.577 4.320 -0.037 0.000 0.284 329 K C -0.230 176.354 176.600 -0.026 0.000 1.051 329 K CA -0.078 56.198 56.287 -0.018 0.000 0.923 329 K CB 0.705 33.195 32.500 -0.017 0.000 1.046 329 K HN 0.362 nan 8.250 nan 0.000 0.474 330 I N 4.100 124.651 120.570 -0.032 0.000 2.421 330 I HA 0.033 4.181 4.170 -0.037 0.000 0.291 330 I C 1.560 177.637 176.117 -0.066 0.000 1.089 330 I CA -0.220 61.052 61.300 -0.046 0.000 1.354 330 I CB 0.600 38.572 38.000 -0.047 0.000 1.413 330 I HN 0.633 nan 8.210 nan 0.000 0.513 331 R N 6.280 126.741 120.500 -0.065 0.000 2.052 331 R HA 0.147 4.465 4.340 -0.037 0.000 0.226 331 R C 0.496 176.724 176.300 -0.119 0.000 1.145 331 R CA 1.226 57.280 56.100 -0.077 0.000 0.952 331 R CB 0.298 30.567 30.300 -0.052 0.000 0.847 331 R HN 0.567 nan 8.270 nan 0.000 0.431 332 R N -0.348 120.091 120.500 -0.102 0.000 2.803 332 R HA 0.478 4.796 4.340 -0.037 0.000 0.276 332 R C -0.902 175.337 176.300 -0.102 0.000 0.978 332 R CA -0.853 55.176 56.100 -0.119 0.000 0.939 332 R CB 1.872 32.128 30.300 -0.073 0.000 1.179 332 R HN 0.019 nan 8.270 nan 0.000 0.472 333 I N -0.077 120.429 120.570 -0.106 0.000 2.769 333 I HA 0.733 4.881 4.170 -0.037 0.000 0.298 333 I C -0.697 175.402 176.117 -0.030 0.000 1.128 333 I CA -0.163 61.098 61.300 -0.064 0.000 1.031 333 I CB 2.408 40.369 38.000 -0.064 0.000 1.235 333 I HN 0.785 nan 8.210 nan 0.000 0.423 334 G N 4.768 113.550 108.800 -0.030 0.000 2.554 334 G HA2 0.652 4.590 3.960 -0.037 0.000 0.306 334 G HA3 0.652 4.590 3.960 -0.037 0.000 0.306 334 G C -1.732 173.129 174.900 -0.065 0.000 1.320 334 G CA 0.014 45.095 45.100 -0.031 0.000 0.800 334 G HN 1.316 nan 8.290 nan 0.000 0.481 335 V N -2.593 117.250 119.914 -0.117 0.000 3.130 335 V HA 0.984 5.082 4.120 -0.037 0.000 0.310 335 V C -0.850 175.054 176.094 -0.317 0.000 1.158 335 V CA -1.254 60.906 62.300 -0.235 0.000 1.029 335 V CB 2.100 33.702 31.823 -0.367 0.000 1.057 335 V HN 1.112 nan 8.190 nan 0.000 0.436 336 R N 1.709 121.975 120.500 -0.389 0.000 2.510 336 R HA 0.646 4.964 4.340 -0.037 0.000 0.287 336 R C -2.191 173.938 176.300 -0.285 0.000 1.084 336 R CA -0.448 55.480 56.100 -0.286 0.000 0.934 336 R CB 1.594 31.831 30.300 -0.106 0.000 1.201 336 R HN 0.721 nan 8.270 nan 0.000 0.431 337 F N 2.522 122.520 119.950 0.081 0.000 2.408 337 F HA 0.530 5.035 4.527 -0.037 0.000 0.344 337 F C 0.693 176.543 175.800 0.085 0.000 1.112 337 F CA -0.123 57.938 58.000 0.102 0.000 1.096 337 F CB 1.983 41.032 39.000 0.083 0.000 1.129 337 F HN 0.623 nan 8.300 nan 0.000 0.486 338 S N 1.096 116.851 115.700 0.091 0.000 2.840 338 S HA 0.594 5.042 4.470 -0.037 0.000 0.307 338 S C -0.915 173.386 174.600 -0.499 0.000 1.180 338 S CA -1.145 56.783 58.200 -0.453 0.000 0.846 338 S CB 1.696 64.762 63.200 -0.224 0.000 1.233 338 S HN 0.486 nan 8.310 nan 0.000 0.548 339 K N 0.447 120.501 120.400 -0.576 0.000 3.393 339 K HA -0.115 4.183 4.320 -0.037 0.000 0.272 339 K C -1.025 175.474 176.600 -0.170 0.000 1.004 339 K CA 0.426 56.549 56.287 -0.274 0.000 0.764 339 K CB -2.389 30.064 32.500 -0.078 0.000 1.373 339 K HN 0.509 nan 8.250 nan 0.000 0.458 340 F N 0.498 120.481 119.950 0.056 0.000 2.480 340 F HA 0.327 4.832 4.527 -0.037 0.000 0.319 340 F C 1.752 177.575 175.800 0.038 0.000 1.230 340 F CA -0.722 57.302 58.000 0.040 0.000 1.285 340 F CB 0.328 39.346 39.000 0.031 0.000 1.208 340 F HN 0.025 nan 8.300 nan 0.000 0.579 341 I N 0.460 121.175 120.570 0.241 0.000 2.441 341 I HA 0.670 4.818 4.170 -0.037 0.000 0.295 341 I C 0.020 176.203 176.117 0.111 0.000 0.994 341 I CA -0.000 61.383 61.300 0.139 0.000 1.144 341 I CB 1.356 39.421 38.000 0.108 0.000 1.314 341 I HN 0.787 nan 8.210 nan 0.000 0.445 342 E N 0.000 120.252 120.200 0.087 0.000 2.725 342 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440