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 1nto_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFG DATA SEQUENCE NLRIVEDLGV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPWQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNYS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENFKAI GRQVLIP 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.734 32.600 0.224 0.000 1.302 2 R N 1.182 121.711 120.500 0.049 0.000 2.490 2 R HA 0.804 5.144 4.340 0.000 0.000 0.280 2 R C -0.621 175.701 176.300 0.037 0.000 1.077 2 R CA -0.142 55.976 56.100 0.030 0.000 1.065 2 R CB 1.099 31.404 30.300 0.008 0.000 1.003 2 R HN 0.818 nan 8.270 nan 0.000 0.470 3 A N 2.281 125.127 122.820 0.042 0.000 2.485 3 A HA 0.304 4.625 4.320 0.000 0.000 0.285 3 A C -0.856 176.770 177.584 0.071 0.000 1.045 3 A CA -0.738 51.337 52.037 0.063 0.000 0.792 3 A CB 1.399 20.439 19.000 0.067 0.000 1.307 3 A HN 0.407 nan 8.150 nan 0.000 0.406 4 V N 3.655 123.630 119.914 0.101 0.000 2.461 4 V HA 0.499 4.620 4.120 0.000 0.000 0.275 4 V C 0.429 176.628 176.094 0.174 0.000 1.047 4 V CA 0.127 62.497 62.300 0.116 0.000 0.955 4 V CB 0.666 32.537 31.823 0.081 0.000 0.988 4 V HN 0.917 nan 8.190 nan 0.000 0.471 5 R N 3.726 124.297 120.500 0.119 0.000 2.837 5 R HA 0.584 4.924 4.340 0.000 0.000 0.271 5 R C -1.363 174.988 176.300 0.084 0.000 0.993 5 R CA -1.159 55.000 56.100 0.098 0.000 0.931 5 R CB 1.974 32.311 30.300 0.061 0.000 1.206 5 R HN 0.480 nan 8.270 nan 0.000 0.474 6 L N 2.728 123.992 121.223 0.068 0.000 2.328 6 L HA 0.193 4.534 4.340 0.000 0.000 0.280 6 L C 0.178 177.072 176.870 0.040 0.000 1.111 6 L CA 0.224 55.100 54.840 0.060 0.000 0.909 6 L CB 1.055 43.150 42.059 0.060 0.000 1.277 6 L HN 0.622 nan 8.230 nan 0.000 0.433 7 V N 2.539 122.475 119.914 0.037 0.000 2.788 7 V HA 0.150 4.270 4.120 0.000 0.000 0.251 7 V C 0.833 176.941 176.094 0.023 0.000 1.068 7 V CA 0.658 62.973 62.300 0.026 0.000 1.090 7 V CB -0.548 31.289 31.823 0.024 0.000 0.710 7 V HN 0.789 nan 8.190 nan 0.000 0.467 8 E N -0.331 119.886 120.200 0.028 0.000 2.321 8 E HA 0.404 4.754 4.350 0.000 0.000 0.278 8 E C -1.056 175.563 176.600 0.032 0.000 0.902 8 E CA -0.725 55.691 56.400 0.025 0.000 0.758 8 E CB 2.115 31.828 29.700 0.022 0.000 1.213 8 E HN 0.246 nan 8.360 nan 0.000 0.426 9 I N 2.867 123.455 120.570 0.030 0.000 2.993 9 I HA 0.087 4.257 4.170 0.000 0.000 0.286 9 I C 1.620 177.758 176.117 0.034 0.000 1.215 9 I CA 1.491 62.812 61.300 0.035 0.000 1.393 9 I CB 0.268 38.286 38.000 0.032 0.000 1.371 9 I HN 1.035 nan 8.210 nan 0.000 0.602 10 G N 2.309 111.132 108.800 0.039 0.000 4.754 10 G HA2 -0.392 3.568 3.960 0.000 0.000 0.222 10 G HA3 -0.392 3.568 3.960 0.000 0.000 0.222 10 G C 0.708 175.631 174.900 0.038 0.000 1.377 10 G CA 0.481 45.603 45.100 0.036 0.000 0.942 10 G HN 0.937 nan 8.290 nan 0.000 0.671 11 K N 3.848 124.269 120.400 0.034 0.000 2.527 11 K HA 0.517 4.837 4.320 0.000 0.000 0.278 11 K C -0.915 175.710 176.600 0.041 0.000 0.981 11 K CA 0.037 56.344 56.287 0.034 0.000 1.009 11 K CB -0.907 31.610 32.500 0.029 0.000 0.895 11 K HN 0.726 nan 8.250 nan 0.000 0.493 12 P HA 0.136 nan 4.420 nan 0.000 0.271 12 P C -0.200 177.131 177.300 0.051 0.000 1.233 12 P CA -0.506 62.623 63.100 0.047 0.000 0.789 12 P CB 0.293 32.016 31.700 0.038 0.000 0.951 13 L N 0.455 121.717 121.223 0.064 0.000 2.506 13 L HA 0.068 4.408 4.340 0.000 0.000 0.281 13 L C 0.829 177.732 176.870 0.054 0.000 1.228 13 L CA 0.538 55.424 54.840 0.076 0.000 0.850 13 L CB -0.394 41.732 42.059 0.112 0.000 1.110 13 L HN 0.354 nan 8.230 nan 0.000 0.496 14 S N 2.707 118.439 115.700 0.054 0.000 2.478 14 S HA 0.422 4.892 4.470 0.000 0.000 0.312 14 S C -0.498 174.125 174.600 0.039 0.000 1.094 14 S CA -0.636 57.587 58.200 0.039 0.000 1.081 14 S CB 1.685 64.905 63.200 0.034 0.000 1.007 14 S HN 0.371 nan 8.310 nan 0.000 0.475 15 L N 4.157 125.396 121.223 0.027 0.000 2.418 15 L HA 0.312 4.652 4.340 0.000 0.000 0.274 15 L C -0.082 176.803 176.870 0.024 0.000 1.135 15 L CA 0.990 55.844 54.840 0.023 0.000 0.870 15 L CB 0.058 42.123 42.059 0.010 0.000 1.154 15 L HN 0.674 nan 8.230 nan 0.000 0.462 16 Q N 2.651 122.469 119.800 0.030 0.000 2.445 16 Q HA 0.447 4.787 4.340 0.000 0.000 0.281 16 Q C -1.095 174.922 176.000 0.028 0.000 1.101 16 Q CA -0.883 54.936 55.803 0.027 0.000 0.833 16 Q CB 2.071 30.826 28.738 0.029 0.000 1.416 16 Q HN 0.461 nan 8.270 nan 0.000 0.451 17 E N 2.022 122.237 120.200 0.025 0.000 2.376 17 E HA 0.278 4.628 4.350 0.000 0.000 0.236 17 E C -1.244 175.373 176.600 0.028 0.000 0.962 17 E CA -0.274 56.142 56.400 0.028 0.000 0.768 17 E CB 0.006 29.719 29.700 0.023 0.000 1.236 17 E HN 0.495 nan 8.360 nan 0.000 0.431 18 I N -0.486 120.105 120.570 0.035 0.000 2.822 18 I HA 0.844 5.014 4.170 0.000 0.000 0.312 18 I C 0.766 176.905 176.117 0.036 0.000 1.011 18 I CA -1.399 59.919 61.300 0.031 0.000 1.105 18 I CB 1.705 39.723 38.000 0.030 0.000 1.291 18 I HN 0.349 nan 8.210 nan 0.000 0.474 19 G N 2.145 110.960 108.800 0.024 0.000 2.539 19 G HA2 0.439 4.399 3.960 0.000 0.000 0.258 19 G HA3 0.439 4.399 3.960 0.000 0.000 0.258 19 G C -0.367 174.546 174.900 0.020 0.000 1.202 19 G CA -0.548 44.562 45.100 0.017 0.000 0.851 19 G HN 0.514 nan 8.290 nan 0.000 0.556 20 V N 3.404 123.317 119.914 -0.002 0.000 2.405 20 V HA 0.133 4.254 4.120 0.000 0.000 0.264 20 V C -1.492 174.571 176.094 -0.051 0.000 1.048 20 V CA -1.039 61.242 62.300 -0.032 0.000 0.966 20 V CB 0.550 32.269 31.823 -0.175 0.000 1.015 20 V HN 0.568 nan 8.190 nan 0.000 0.477 21 P HA 0.118 nan 4.420 nan 0.000 0.268 21 P C -0.223 177.054 177.300 -0.038 0.000 1.208 21 P CA -0.072 63.017 63.100 -0.018 0.000 0.777 21 P CB 0.476 32.180 31.700 0.006 0.000 0.875 22 K N 3.347 123.729 120.400 -0.031 0.000 2.234 22 K HA 0.269 4.590 4.320 0.000 0.000 0.277 22 K C -2.175 174.414 176.600 -0.019 0.000 1.038 22 K CA -1.583 54.682 56.287 -0.035 0.000 0.888 22 K CB 0.944 33.425 32.500 -0.032 0.000 1.091 22 K HN 0.405 nan 8.250 nan 0.000 0.467 23 P HA 0.058 nan 4.420 nan 0.000 0.276 23 P C -1.026 176.269 177.300 -0.008 0.000 1.264 23 P CA -0.129 62.967 63.100 -0.007 0.000 0.769 23 P CB 0.406 32.100 31.700 -0.011 0.000 0.840 24 K N 1.969 122.370 120.400 0.002 0.000 2.259 24 K HA 0.632 4.952 4.320 0.000 0.000 0.249 24 K C 0.593 177.197 176.600 0.007 0.000 0.942 24 K CA -0.407 55.881 56.287 0.002 0.000 0.816 24 K CB 1.477 33.981 32.500 0.007 0.000 1.155 24 K HN 0.487 nan 8.250 nan 0.000 0.428 25 G N 2.547 111.348 108.800 0.003 0.000 2.596 25 G HA2 -0.302 3.658 3.960 0.000 0.000 0.304 25 G HA3 -0.302 3.658 3.960 0.000 0.000 0.304 25 G C -1.458 173.442 174.900 0.000 0.000 1.189 25 G CA 0.233 45.339 45.100 0.009 0.000 0.986 25 G HN 0.627 nan 8.290 nan 0.000 0.548 26 P HA 0.125 nan 4.420 nan 0.000 0.255 26 P C 0.599 177.890 177.300 -0.015 0.000 1.248 26 P CA 0.496 63.574 63.100 -0.037 0.000 0.807 26 P CB 0.115 31.620 31.700 -0.324 0.000 1.150 27 Q N -0.050 119.751 119.800 0.002 0.000 2.492 27 Q HA 0.368 4.708 4.340 0.000 0.000 0.238 27 Q C -0.371 175.638 176.000 0.016 0.000 1.045 27 Q CA -0.028 55.789 55.803 0.023 0.000 0.934 27 Q CB 0.962 29.719 28.738 0.032 0.000 1.276 27 Q HN -0.101 nan 8.270 nan 0.000 0.521 28 V N 1.772 121.698 119.914 0.020 0.000 2.733 28 V HA 0.273 4.393 4.120 0.000 0.000 0.306 28 V C -1.220 174.888 176.094 0.022 0.000 1.084 28 V CA -0.799 61.505 62.300 0.008 0.000 0.905 28 V CB 1.810 33.626 31.823 -0.012 0.000 1.010 28 V HN 0.535 nan 8.190 nan 0.000 0.424 29 L N 5.906 127.144 121.223 0.025 0.000 2.275 29 L HA 0.655 4.995 4.340 0.000 0.000 0.288 29 L C -0.539 176.385 176.870 0.090 0.000 1.046 29 L CA 0.412 55.283 54.840 0.051 0.000 0.805 29 L CB 0.773 42.840 42.059 0.014 0.000 1.193 29 L HN 0.543 nan 8.230 nan 0.000 0.426 30 I N 4.319 124.962 120.570 0.121 0.000 2.562 30 I HA 0.364 4.535 4.170 0.000 0.000 0.301 30 I C -0.189 176.045 176.117 0.195 0.000 1.003 30 I CA -0.915 60.459 61.300 0.124 0.000 1.127 30 I CB 1.784 39.823 38.000 0.066 0.000 1.304 30 I HN 0.553 nan 8.210 nan 0.000 0.446 31 K N 5.306 125.795 120.400 0.149 0.000 2.268 31 K HA 0.349 4.670 4.320 0.000 0.000 0.276 31 K C -0.974 175.577 176.600 -0.081 0.000 1.080 31 K CA -0.504 55.769 56.287 -0.023 0.000 0.910 31 K CB 0.828 33.346 32.500 0.030 0.000 1.163 31 K HN 0.394 nan 8.250 nan 0.000 0.465 32 V N 4.985 124.824 119.914 -0.125 0.000 2.509 32 V HA -0.056 4.064 4.120 0.000 0.000 0.297 32 V C 0.916 176.966 176.094 -0.073 0.000 1.014 32 V CA 0.763 63.021 62.300 -0.071 0.000 1.127 32 V CB 0.633 32.420 31.823 -0.060 0.000 0.925 32 V HN 0.884 nan 8.190 nan 0.000 0.480 33 E N 3.192 123.370 120.200 -0.036 0.000 2.526 33 E HA 0.487 4.837 4.350 0.000 0.000 0.208 33 E C 0.313 176.900 176.600 -0.022 0.000 0.997 33 E CA 0.366 56.748 56.400 -0.031 0.000 0.961 33 E CB 1.195 30.887 29.700 -0.013 0.000 1.030 33 E HN 0.783 nan 8.360 nan 0.000 0.483 34 A N 1.082 123.892 122.820 -0.016 0.000 2.530 34 A HA 0.620 4.940 4.320 0.000 0.000 0.297 34 A C -1.512 176.069 177.584 -0.005 0.000 1.059 34 A CA -0.387 51.643 52.037 -0.011 0.000 0.782 34 A CB 1.297 20.295 19.000 -0.004 0.000 1.301 34 A HN 0.053 nan 8.150 nan 0.000 0.394 35 A N 1.977 124.799 122.820 0.003 0.000 2.483 35 A HA 0.719 5.040 4.320 0.000 0.000 0.308 35 A C 0.521 178.126 177.584 0.035 0.000 1.291 35 A CA 0.163 52.222 52.037 0.037 0.000 0.774 35 A CB 0.223 19.295 19.000 0.120 0.000 1.134 35 A HN 2.144 nan 8.150 nan 0.000 0.471 36 G N 0.476 109.269 108.800 -0.011 0.000 2.554 36 G HA2 0.472 4.432 3.960 0.000 0.000 0.238 36 G HA3 0.472 4.432 3.960 0.000 0.000 0.238 36 G C -0.371 174.528 174.900 -0.001 0.000 1.259 36 G CA -0.020 45.068 45.100 -0.021 0.000 0.843 36 G HN 0.942 nan 8.290 nan 0.000 0.582 37 V N 1.109 121.037 119.914 0.023 0.000 2.531 37 V HA 0.538 4.658 4.120 0.000 0.000 0.301 37 V C 0.398 176.526 176.094 0.055 0.000 1.034 37 V CA -0.781 61.566 62.300 0.078 0.000 0.865 37 V CB 0.739 32.612 31.823 0.084 0.000 0.995 37 V HN 1.249 nan 8.190 nan 0.000 0.424 38 C N 2.257 121.616 119.300 0.099 0.000 3.259 38 C HA 0.526 4.986 4.460 0.000 0.000 0.328 38 C C 1.777 176.835 174.990 0.113 0.000 1.425 38 C CA -0.489 58.591 59.018 0.103 0.000 1.465 38 C CB 1.342 29.168 27.740 0.142 0.000 1.890 38 C HN 1.009 nan 8.230 nan 0.000 0.450 39 H N 0.695 119.709 119.070 -0.094 0.000 2.353 39 H HA -0.140 4.417 4.556 0.000 0.000 0.298 39 H C 2.031 177.196 175.328 -0.273 0.000 1.103 39 H CA 2.273 58.182 56.048 -0.231 0.000 1.293 39 H CB 0.149 29.707 29.762 -0.339 0.000 1.372 39 H HN 0.786 nan 8.280 nan 0.000 0.501 40 S N 0.260 115.885 115.700 -0.125 0.000 2.392 40 S HA -0.174 4.296 4.470 0.000 0.000 0.232 40 S C 1.515 176.127 174.600 0.020 0.000 1.041 40 S CA 1.585 59.708 58.200 -0.128 0.000 1.026 40 S CB -0.192 63.039 63.200 0.052 0.000 0.845 40 S HN 0.535 nan 8.310 nan 0.000 0.465 41 D N 0.616 121.090 120.400 0.123 0.000 2.264 41 D HA -0.018 4.623 4.640 0.000 0.000 0.208 41 D C 1.936 178.296 176.300 0.099 0.000 0.966 41 D CA 0.527 54.623 54.000 0.160 0.000 0.864 41 D CB -0.195 40.736 40.800 0.218 0.000 0.933 41 D HN 0.258 nan 8.370 nan 0.000 0.499 42 V N 0.867 120.778 119.914 -0.004 0.000 2.270 42 V HA -0.211 3.909 4.120 0.000 0.000 0.245 42 V C 1.997 178.155 176.094 0.105 0.000 1.043 42 V CA 1.505 63.813 62.300 0.014 0.000 1.014 42 V CB -0.679 31.081 31.823 -0.105 0.000 0.645 42 V HN 0.349 nan 8.190 nan 0.000 0.447 43 H N -1.426 117.560 119.070 -0.139 0.000 2.518 43 H HA -0.061 4.495 4.556 0.000 0.000 0.289 43 H C 2.173 177.511 175.328 0.015 0.000 1.051 43 H CA 0.838 56.832 56.048 -0.089 0.000 1.280 43 H CB 0.119 29.782 29.762 -0.164 0.000 1.380 43 H HN 0.292 nan 8.280 nan 0.000 0.566 44 M N 0.037 119.746 119.600 0.183 0.000 2.325 44 M HA -0.057 4.423 4.480 0.000 0.000 0.265 44 M C 2.190 178.571 176.300 0.135 0.000 1.094 44 M CA 0.822 56.234 55.300 0.187 0.000 1.161 44 M CB -0.439 32.285 32.600 0.206 0.000 1.358 44 M HN 0.119 nan 8.290 nan 0.000 0.446 45 R N 0.910 121.483 120.500 0.121 0.000 2.355 45 R HA -0.151 4.189 4.340 0.000 0.000 0.219 45 R C 0.620 176.969 176.300 0.082 0.000 1.107 45 R CA 1.074 57.234 56.100 0.101 0.000 1.021 45 R CB 0.078 30.439 30.300 0.101 0.000 0.852 45 R HN 0.478 nan 8.270 nan 0.000 0.475 46 Q N -1.235 118.615 119.800 0.083 0.000 2.241 46 Q HA 0.201 4.541 4.340 0.000 0.000 0.296 46 Q C 0.584 176.622 176.000 0.063 0.000 0.889 46 Q CA 0.241 56.081 55.803 0.061 0.000 1.089 46 Q CB 1.332 30.097 28.738 0.044 0.000 1.195 46 Q HN 0.461 nan 8.270 nan 0.000 0.451 47 G N 0.792 109.637 108.800 0.074 0.000 2.216 47 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 47 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 47 G C 0.451 175.407 174.900 0.093 0.000 0.981 47 G CA 0.848 45.992 45.100 0.073 0.000 0.658 47 G HN 0.281 nan 8.290 nan 0.000 0.539 48 R N -1.611 118.956 120.500 0.111 0.000 2.797 48 R HA 0.786 5.126 4.340 0.000 0.000 0.251 48 R C -0.626 175.826 176.300 0.254 0.000 1.107 48 R CA -0.137 56.045 56.100 0.137 0.000 1.084 48 R CB 1.059 31.401 30.300 0.071 0.000 1.205 48 R HN 0.715 nan 8.270 nan 0.000 0.515 49 F N -0.300 119.703 119.950 0.088 0.000 2.946 49 F HA 0.477 5.004 4.527 0.000 0.000 0.375 49 F C 0.695 176.568 175.800 0.122 0.000 1.320 49 F CA 0.673 58.751 58.000 0.129 0.000 1.181 49 F CB 0.692 39.788 39.000 0.160 0.000 2.051 49 F HN 0.859 nan 8.300 nan 0.000 0.622 50 G N 3.549 112.306 108.800 -0.072 0.000 2.490 50 G HA2 -0.356 3.604 3.960 0.000 0.000 0.214 50 G HA3 -0.356 3.604 3.960 0.000 0.000 0.214 50 G C 0.482 175.381 174.900 -0.001 0.000 1.151 50 G CA 0.701 45.773 45.100 -0.046 0.000 0.684 50 G HN 1.341 nan 8.290 nan 0.000 0.518 51 N N -1.879 116.846 118.700 0.042 0.000 1.939 51 N HA 0.174 4.915 4.740 0.000 0.000 0.256 51 N C 0.280 175.816 175.510 0.043 0.000 1.436 51 N CA 0.391 53.454 53.050 0.021 0.000 0.819 51 N CB -0.124 38.365 38.487 0.004 0.000 1.258 51 N HN 0.598 nan 8.380 nan 0.000 0.663 52 L N 0.867 122.141 121.223 0.086 0.000 2.600 52 L HA 0.552 4.893 4.340 0.000 0.000 0.221 52 L C 0.406 177.320 176.870 0.073 0.000 1.197 52 L CA -0.192 54.693 54.840 0.075 0.000 0.838 52 L CB 0.246 42.359 42.059 0.091 0.000 1.474 52 L HN 0.087 nan 8.230 nan 0.000 0.514 53 R N 0.171 120.701 120.500 0.050 0.000 2.473 53 R HA 0.354 4.694 4.340 0.000 0.000 0.303 53 R C 1.052 177.371 176.300 0.032 0.000 1.002 53 R CA -0.335 55.791 56.100 0.044 0.000 0.884 53 R CB 1.109 31.423 30.300 0.023 0.000 1.173 53 R HN 0.656 nan 8.270 nan 0.000 0.464 54 I N -0.385 120.213 120.570 0.048 0.000 2.315 54 I HA -0.263 3.907 4.170 0.000 0.000 0.251 54 I C 1.172 177.288 176.117 -0.002 0.000 1.125 54 I CA 1.389 62.703 61.300 0.023 0.000 1.392 54 I CB -0.356 37.671 38.000 0.044 0.000 1.065 54 I HN 0.247 nan 8.210 nan 0.000 0.424 55 V N 1.289 121.205 119.914 0.003 0.000 2.273 55 V HA -0.150 3.970 4.120 0.000 0.000 0.242 55 V C 2.583 178.668 176.094 -0.014 0.000 1.035 55 V CA 2.020 64.315 62.300 -0.009 0.000 1.013 55 V CB -0.729 31.093 31.823 -0.002 0.000 0.652 55 V HN 0.321 nan 8.190 nan 0.000 0.452 56 E N 0.506 120.702 120.200 -0.008 0.000 2.028 56 E HA -0.139 4.212 4.350 0.000 0.000 0.190 56 E C 2.030 178.618 176.600 -0.019 0.000 0.984 56 E CA 1.509 57.902 56.400 -0.011 0.000 0.800 56 E CB -0.346 29.351 29.700 -0.005 0.000 0.758 56 E HN 0.572 nan 8.360 nan 0.000 0.448 57 D N -0.464 119.923 120.400 -0.020 0.000 2.149 57 D HA -0.032 4.608 4.640 0.000 0.000 0.206 57 D C 1.282 177.544 176.300 -0.064 0.000 0.967 57 D CA 0.769 54.746 54.000 -0.037 0.000 0.848 57 D CB 0.166 40.948 40.800 -0.029 0.000 0.998 57 D HN 0.089 nan 8.370 nan 0.000 0.474 58 L N -0.129 121.055 121.223 -0.065 0.000 2.628 58 L HA 0.288 4.628 4.340 0.000 0.000 0.229 58 L C 1.178 178.016 176.870 -0.054 0.000 1.137 58 L CA 0.132 54.916 54.840 -0.092 0.000 0.909 58 L CB -0.095 41.895 42.059 -0.115 0.000 1.137 58 L HN 0.017 nan 8.230 nan 0.000 0.470 59 G N 0.412 109.186 108.800 -0.043 0.000 2.314 59 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 59 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 59 G C 0.084 174.950 174.900 -0.057 0.000 1.059 59 G CA 0.190 45.264 45.100 -0.043 0.000 0.982 59 G HN 0.121 nan 8.290 nan 0.000 0.505 60 V N 0.686 120.573 119.914 -0.046 0.000 2.389 60 V HA 0.359 4.480 4.120 0.000 0.000 0.264 60 V C 0.765 176.828 176.094 -0.051 0.000 1.049 60 V CA -0.214 62.054 62.300 -0.053 0.000 0.932 60 V CB 1.403 33.213 31.823 -0.023 0.000 1.011 60 V HN 0.464 nan 8.190 nan 0.000 0.475 61 K N 6.531 126.886 120.400 -0.075 0.000 2.206 61 K HA 0.354 4.674 4.320 0.000 0.000 0.268 61 K C -0.592 175.978 176.600 -0.051 0.000 1.111 61 K CA -0.272 55.978 56.287 -0.060 0.000 0.955 61 K CB -0.117 32.338 32.500 -0.074 0.000 1.406 61 K HN 0.399 nan 8.250 nan 0.000 0.427 62 L N 5.296 126.501 121.223 -0.030 0.000 2.492 62 L HA 0.192 4.533 4.340 0.000 0.000 0.280 62 L C -1.611 175.249 176.870 -0.018 0.000 1.240 62 L CA -0.684 54.146 54.840 -0.018 0.000 0.831 62 L CB -0.435 41.622 42.059 -0.003 0.000 1.100 62 L HN 0.652 nan 8.230 nan 0.000 0.505 63 P HA 0.175 nan 4.420 nan 0.000 0.278 63 P C -1.168 176.126 177.300 -0.011 0.000 1.238 63 P CA -0.293 62.806 63.100 -0.002 0.000 0.794 63 P CB 1.739 33.444 31.700 0.008 0.000 0.955 64 V N 2.563 122.476 119.914 -0.002 0.000 2.487 64 V HA 0.265 4.385 4.120 0.000 0.000 0.298 64 V C -0.234 175.862 176.094 0.004 0.000 1.028 64 V CA -0.366 61.928 62.300 -0.010 0.000 0.860 64 V CB 1.652 33.467 31.823 -0.013 0.000 0.991 64 V HN 0.604 nan 8.190 nan 0.000 0.427 65 T N 8.371 122.927 114.554 0.002 0.000 2.853 65 T HA 0.353 4.704 4.350 0.000 0.000 0.298 65 T C 0.055 174.711 174.700 -0.074 0.000 0.978 65 T CA 0.145 62.249 62.100 0.006 0.000 1.152 65 T CB 0.522 69.404 68.868 0.024 0.000 0.914 65 T HN 0.441 nan 8.240 nan 0.000 0.539 66 L N 1.921 123.035 121.223 -0.181 0.000 2.490 66 L HA 0.660 5.001 4.340 0.000 0.000 0.245 66 L C 1.176 177.537 176.870 -0.848 0.000 1.185 66 L CA 0.312 54.864 54.840 -0.480 0.000 0.813 66 L CB 0.130 41.832 42.059 -0.595 0.000 1.233 66 L HN 0.956 nan 8.230 nan 0.000 0.489 67 G N -0.378 107.892 108.800 -0.884 0.000 2.662 67 G HA2 -0.085 3.876 3.960 0.000 0.000 0.558 67 G HA3 -0.085 3.876 3.960 0.000 0.000 0.558 67 G C -0.031 174.688 174.900 -0.300 0.000 1.081 67 G CA -0.008 44.714 45.100 -0.630 0.000 1.261 67 G HN 1.014 nan 8.290 nan 0.000 0.559 68 H N -0.253 118.679 119.070 -0.230 0.000 2.586 68 H HA 0.258 4.814 4.556 0.000 0.000 0.273 68 H C 0.041 175.207 175.328 -0.271 0.000 0.997 68 H CA 0.447 56.306 56.048 -0.314 0.000 1.177 68 H CB 0.988 30.518 29.762 -0.387 0.000 1.471 68 H HN 0.557 nan 8.280 nan 0.000 0.538 69 E N 2.145 122.080 120.200 -0.442 0.000 2.121 69 E HA 0.414 4.764 4.350 0.000 0.000 0.255 69 E C -0.610 175.916 176.600 -0.123 0.000 0.906 69 E CA -0.331 55.933 56.400 -0.227 0.000 0.745 69 E CB 1.547 31.121 29.700 -0.211 0.000 1.155 69 E HN 0.336 nan 8.360 nan 0.000 0.424 70 I N 1.929 122.442 120.570 -0.095 0.000 2.433 70 I HA 0.693 4.863 4.170 0.000 0.000 0.292 70 I C -0.220 175.898 176.117 0.002 0.000 1.001 70 I CA -0.841 60.427 61.300 -0.053 0.000 1.119 70 I CB 1.807 39.757 38.000 -0.083 0.000 1.289 70 I HN 0.407 nan 8.210 nan 0.000 0.438 71 A N 4.071 126.898 122.820 0.013 0.000 2.589 71 A HA 0.961 5.281 4.320 0.000 0.000 0.296 71 A C -0.542 177.058 177.584 0.026 0.000 1.062 71 A CA -0.172 51.888 52.037 0.039 0.000 0.686 71 A CB 1.894 20.921 19.000 0.046 0.000 1.282 71 A HN 0.990 nan 8.150 nan 0.000 0.404 72 G N 0.493 109.316 108.800 0.039 0.000 2.325 72 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 72 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 72 G C -1.692 173.236 174.900 0.047 0.000 1.274 72 G CA -0.841 44.277 45.100 0.029 0.000 0.857 72 G HN 0.672 nan 8.290 nan 0.000 0.499 73 K N -0.035 120.392 120.400 0.044 0.000 2.138 73 K HA 0.533 4.853 4.320 0.000 0.000 0.263 73 K C -0.165 176.480 176.600 0.074 0.000 0.965 73 K CA -0.647 55.675 56.287 0.059 0.000 0.868 73 K CB 2.241 34.771 32.500 0.051 0.000 1.083 73 K HN 0.340 nan 8.250 nan 0.000 0.443 74 I N 2.944 123.560 120.570 0.076 0.000 2.517 74 I HA -0.094 4.076 4.170 0.000 0.000 0.285 74 I C 1.443 177.607 176.117 0.079 0.000 1.106 74 I CA 0.305 61.650 61.300 0.075 0.000 1.402 74 I CB 0.732 38.775 38.000 0.071 0.000 1.399 74 I HN 0.729 nan 8.210 nan 0.000 0.535 75 E N 4.614 124.872 120.200 0.097 0.000 2.057 75 E HA -0.015 4.335 4.350 0.000 0.000 0.190 75 E C 0.028 176.646 176.600 0.030 0.000 0.969 75 E CA 1.170 57.625 56.400 0.093 0.000 0.812 75 E CB 0.393 30.181 29.700 0.146 0.000 0.777 75 E HN 0.570 nan 8.360 nan 0.000 0.455 76 E N -0.889 119.319 120.200 0.015 0.000 2.372 76 E HA 0.398 4.748 4.350 0.000 0.000 0.279 76 E C -1.640 174.955 176.600 -0.008 0.000 0.946 76 E CA -0.755 55.641 56.400 -0.008 0.000 0.769 76 E CB 1.964 31.643 29.700 -0.034 0.000 1.230 76 E HN 0.012 nan 8.360 nan 0.000 0.442 77 V N 0.752 120.655 119.914 -0.018 0.000 2.628 77 V HA 0.985 5.105 4.120 0.000 0.000 0.306 77 V C 0.679 176.749 176.094 -0.041 0.000 1.045 77 V CA -0.215 62.065 62.300 -0.033 0.000 0.905 77 V CB 1.441 33.236 31.823 -0.046 0.000 0.997 77 V HN 0.679 nan 8.190 nan 0.000 0.436 78 G N 2.333 111.107 108.800 -0.043 0.000 2.699 78 G HA2 0.171 4.131 3.960 0.000 0.000 0.246 78 G HA3 0.171 4.131 3.960 0.000 0.000 0.246 78 G C 0.584 175.453 174.900 -0.052 0.000 1.219 78 G CA 0.410 45.487 45.100 -0.037 0.000 0.866 78 G HN 1.101 nan 8.290 nan 0.000 0.572 79 D N -1.252 119.127 120.400 -0.036 0.000 2.378 79 D HA -0.069 4.571 4.640 0.000 0.000 0.227 79 D C 1.211 177.484 176.300 -0.044 0.000 1.012 79 D CA 0.761 54.739 54.000 -0.037 0.000 0.905 79 D CB 0.179 40.967 40.800 -0.021 0.000 0.895 79 D HN 0.633 nan 8.370 nan 0.000 0.532 80 E N -0.158 120.013 120.200 -0.049 0.000 2.526 80 E HA 0.134 4.484 4.350 0.000 0.000 0.208 80 E C -0.015 176.498 176.600 -0.144 0.000 0.997 80 E CA -0.217 56.161 56.400 -0.038 0.000 0.961 80 E CB 1.466 31.181 29.700 0.026 0.000 1.030 80 E HN 0.026 nan 8.360 nan 0.000 0.483 81 V N 2.268 122.015 119.914 -0.278 0.000 2.529 81 V HA 0.042 4.162 4.120 0.000 0.000 0.292 81 V C 0.147 175.907 176.094 -0.558 0.000 1.028 81 V CA 0.083 61.964 62.300 -0.698 0.000 1.074 81 V CB 0.965 32.535 31.823 -0.421 0.000 0.958 81 V HN -0.096 nan 8.190 nan 0.000 0.481 82 V N 3.719 123.164 119.914 -0.781 0.000 2.769 82 V HA 0.825 4.945 4.120 0.000 0.000 0.312 82 V C 0.958 176.965 176.094 -0.145 0.000 1.061 82 V CA 0.362 62.487 62.300 -0.291 0.000 0.931 82 V CB 1.308 33.066 31.823 -0.108 0.000 1.010 82 V HN 1.069 nan 8.190 nan 0.000 0.433 83 G N 2.679 111.404 108.800 -0.125 0.000 2.179 83 G HA2 -0.253 3.708 3.960 0.000 0.000 0.260 83 G HA3 -0.253 3.708 3.960 0.000 0.000 0.260 83 G C -0.396 174.182 174.900 -0.537 0.000 0.977 83 G CA 0.475 45.414 45.100 -0.267 0.000 0.641 83 G HN 0.686 nan 8.290 nan 0.000 0.533 84 Y N 0.345 120.583 120.300 -0.105 0.000 2.492 84 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 84 Y C 0.274 176.131 175.900 -0.072 0.000 0.997 84 Y CA -0.693 57.366 58.100 -0.068 0.000 1.025 84 Y CB 2.339 40.774 38.460 -0.041 0.000 1.263 84 Y HN 0.141 nan 8.280 nan 0.000 0.454 85 S N 1.422 117.174 115.700 0.087 0.000 2.600 85 S HA 0.408 4.878 4.470 0.000 0.000 0.300 85 S C -0.853 173.778 174.600 0.051 0.000 1.087 85 S CA -1.266 56.958 58.200 0.039 0.000 0.965 85 S CB 1.709 64.911 63.200 0.004 0.000 1.089 85 S HN 0.516 nan 8.310 nan 0.000 0.496 86 K N 0.433 120.852 120.400 0.032 0.000 2.550 86 K HA 0.229 4.549 4.320 0.000 0.000 0.280 86 K C 1.221 177.843 176.600 0.037 0.000 0.987 86 K CA 1.444 57.751 56.287 0.034 0.000 1.048 86 K CB -0.153 32.359 32.500 0.020 0.000 0.879 86 K HN 0.946 nan 8.250 nan 0.000 0.491 87 G N 3.048 111.876 108.800 0.046 0.000 2.254 87 G HA2 -0.205 3.756 3.960 0.000 0.000 0.225 87 G HA3 -0.205 3.756 3.960 0.000 0.000 0.225 87 G C -0.421 174.509 174.900 0.049 0.000 1.003 87 G CA -0.014 45.111 45.100 0.042 0.000 0.622 87 G HN 0.710 nan 8.290 nan 0.000 0.507 88 D N 1.109 121.548 120.400 0.065 0.000 2.458 88 D HA 0.339 4.979 4.640 0.000 0.000 0.243 88 D C 0.486 176.838 176.300 0.088 0.000 1.146 88 D CA 0.015 54.063 54.000 0.081 0.000 0.877 88 D CB 1.611 42.490 40.800 0.132 0.000 1.176 88 D HN 0.314 nan 8.370 nan 0.000 0.461 89 L N 4.051 125.320 121.223 0.077 0.000 2.319 89 L HA 0.296 4.637 4.340 0.000 0.000 0.280 89 L C -0.449 176.487 176.870 0.110 0.000 1.099 89 L CA -0.241 54.646 54.840 0.078 0.000 0.828 89 L CB 0.990 43.085 42.059 0.061 0.000 1.150 89 L HN 0.227 nan 8.230 nan 0.000 0.442 90 V N 2.365 122.350 119.914 0.119 0.000 3.114 90 V HA 1.009 5.130 4.120 0.000 0.000 0.308 90 V C -0.384 175.806 176.094 0.160 0.000 1.168 90 V CA -0.457 61.940 62.300 0.162 0.000 1.015 90 V CB 1.151 33.072 31.823 0.163 0.000 1.050 90 V HN 1.053 nan 8.190 nan 0.000 0.433 91 A N 1.837 124.797 122.820 0.234 0.000 2.320 91 A HA 0.945 5.265 4.320 0.000 0.000 0.334 91 A C -0.617 177.173 177.584 0.343 0.000 1.147 91 A CA -0.779 51.411 52.037 0.254 0.000 0.820 91 A CB 1.732 20.889 19.000 0.261 0.000 1.218 91 A HN 1.478 nan 8.150 nan 0.000 0.482 92 V N 2.000 122.040 119.914 0.210 0.000 2.604 92 V HA 0.300 4.421 4.120 0.000 0.000 0.305 92 V C -0.326 175.564 176.094 -0.341 0.000 1.043 92 V CA -0.921 61.383 62.300 0.007 0.000 0.888 92 V CB 1.829 33.610 31.823 -0.071 0.000 0.995 92 V HN 0.915 nan 8.190 nan 0.000 0.429 93 N N 6.860 125.073 118.700 -0.811 0.000 2.406 93 N HA 0.298 5.039 4.740 0.000 0.000 0.251 93 N C -1.414 173.648 175.510 -0.746 0.000 1.069 93 N CA -2.018 50.356 53.050 -1.126 0.000 0.947 93 N CB 1.687 39.404 38.487 -1.283 0.000 1.111 93 N HN 0.335 nan 8.380 nan 0.000 0.497 94 P HA 0.041 nan 4.420 nan 0.000 0.235 94 P C -0.387 176.325 177.300 -0.980 0.000 1.177 94 P CA 0.426 62.935 63.100 -0.985 0.000 0.785 94 P CB -0.019 30.961 31.700 -1.201 0.000 0.885 95 W N 2.313 123.326 121.300 -0.479 0.000 1.864 95 W HA 0.343 5.003 4.660 0.000 0.000 0.425 95 W C 0.240 176.617 176.519 -0.236 0.000 0.791 95 W CA -0.804 56.253 57.345 -0.480 0.000 1.650 95 W CB -0.250 28.923 29.460 -0.479 0.000 1.791 95 W HN -0.014 nan 8.180 nan 0.000 0.266 96 Q N 1.182 120.870 119.800 -0.188 0.000 2.235 96 Q HA 0.680 5.020 4.340 0.000 0.000 0.256 96 Q C 0.545 176.486 176.000 -0.099 0.000 0.951 96 Q CA -0.645 54.862 55.803 -0.494 0.000 0.890 96 Q CB 2.082 30.178 28.738 -1.069 0.000 1.279 96 Q HN 0.454 nan 8.270 nan 0.000 0.444 97 G N 0.384 109.201 108.800 0.027 0.000 2.667 97 G HA2 0.327 4.287 3.960 0.000 0.000 0.310 97 G HA3 0.327 4.287 3.960 0.000 0.000 0.310 97 G C -0.119 174.806 174.900 0.043 0.000 1.259 97 G CA -0.601 44.539 45.100 0.066 0.000 1.019 97 G HN 0.699 nan 8.290 nan 0.000 0.496 98 E N -2.069 118.152 120.200 0.036 0.000 2.431 98 E HA 0.345 4.695 4.350 0.000 0.000 0.200 98 E C 1.481 178.104 176.600 0.039 0.000 0.995 98 E CA 0.808 57.227 56.400 0.033 0.000 0.915 98 E CB 0.540 30.256 29.700 0.027 0.000 0.930 98 E HN 1.327 nan 8.360 nan 0.000 0.496 99 G N 0.783 109.608 108.800 0.041 0.000 2.349 99 G HA2 -0.398 3.562 3.960 0.000 0.000 0.213 99 G HA3 -0.398 3.562 3.960 0.000 0.000 0.213 99 G C 1.274 176.183 174.900 0.015 0.000 1.044 99 G CA 0.226 45.338 45.100 0.021 0.000 0.633 99 G HN 0.319 nan 8.290 nan 0.000 0.506 100 N N 0.618 119.334 118.700 0.026 0.000 2.333 100 N HA 0.080 4.820 4.740 0.000 0.000 0.178 100 N C 1.736 177.266 175.510 0.033 0.000 1.018 100 N CA 1.399 54.464 53.050 0.024 0.000 0.882 100 N CB -0.287 38.217 38.487 0.028 0.000 0.984 100 N HN 1.073 nan 8.380 nan 0.000 0.434 101 C N -0.698 118.637 119.300 0.057 0.000 2.649 101 C HA 0.202 4.663 4.460 0.000 0.000 0.377 101 C C 1.947 176.977 174.990 0.066 0.000 1.321 101 C CA -1.103 57.971 59.018 0.094 0.000 2.368 101 C CB -0.674 27.160 27.740 0.157 0.000 2.597 101 C HN 0.560 nan 8.230 nan 0.000 0.678 102 Y N 1.174 121.423 120.300 -0.085 0.000 2.102 102 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 102 Y C 2.114 177.825 175.900 -0.315 0.000 1.178 102 Y CA 2.526 60.478 58.100 -0.248 0.000 1.146 102 Y CB -0.698 37.511 38.460 -0.419 0.000 0.968 102 Y HN 0.790 nan 8.280 nan 0.000 0.504 103 Y N -1.436 118.899 120.300 0.060 0.000 2.242 103 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 103 Y C 2.843 178.701 175.900 -0.070 0.000 1.137 103 Y CA 1.334 59.415 58.100 -0.031 0.000 1.181 103 Y CB -1.085 37.410 38.460 0.059 0.000 0.989 103 Y HN 0.218 nan 8.280 nan 0.000 0.527 104 C N -0.151 119.198 119.300 0.082 0.000 2.446 104 C HA -0.151 4.309 4.460 0.000 0.000 0.277 104 C C 2.695 177.659 174.990 -0.043 0.000 1.275 104 C CA 0.806 59.852 59.018 0.046 0.000 1.727 104 C CB -0.966 26.806 27.740 0.054 0.000 2.010 104 C HN 0.494 nan 8.230 nan 0.000 0.486 105 R N 1.194 121.625 120.500 -0.116 0.000 2.105 105 R HA -0.100 4.241 4.340 0.000 0.000 0.239 105 R C 1.776 177.959 176.300 -0.194 0.000 1.135 105 R CA 1.671 57.681 56.100 -0.150 0.000 0.967 105 R CB -0.432 29.765 30.300 -0.171 0.000 0.861 105 R HN 0.735 nan 8.270 nan 0.000 0.442 106 I N -3.048 117.336 120.570 -0.311 0.000 3.812 106 I HA 0.344 4.514 4.170 0.000 0.000 0.320 106 I C 0.664 176.720 176.117 -0.101 0.000 1.276 106 I CA 0.479 61.621 61.300 -0.264 0.000 1.164 106 I CB 0.455 38.188 38.000 -0.445 0.000 1.009 106 I HN 0.172 nan 8.210 nan 0.000 0.431 107 G N 1.623 110.396 108.800 -0.044 0.000 2.137 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 107 G C -0.038 174.934 174.900 0.121 0.000 1.002 107 G CA -0.020 45.101 45.100 0.034 0.000 0.702 107 G HN 0.534 nan 8.290 nan 0.000 0.515 108 E N -0.150 120.144 120.200 0.157 0.000 3.351 108 E HA 0.454 4.804 4.350 0.000 0.000 0.220 108 E C 1.354 178.134 176.600 0.301 0.000 1.150 108 E CA 0.402 56.979 56.400 0.295 0.000 1.359 108 E CB 0.088 29.953 29.700 0.275 0.000 1.365 108 E HN 0.746 nan 8.360 nan 0.000 0.434 109 E N 1.146 121.545 120.200 0.330 0.000 2.265 109 E HA -0.209 4.141 4.350 0.000 0.000 0.196 109 E C 1.559 178.360 176.600 0.335 0.000 0.996 109 E CA 1.405 57.978 56.400 0.288 0.000 0.832 109 E CB -1.011 28.864 29.700 0.292 0.000 0.756 109 E HN 0.487 nan 8.360 nan 0.000 0.491 110 H N -0.488 118.723 119.070 0.236 0.000 2.491 110 H HA 0.124 4.680 4.556 0.000 0.000 0.290 110 H C 1.670 177.198 175.328 0.334 0.000 1.050 110 H CA 0.987 57.230 56.048 0.324 0.000 1.309 110 H CB -0.389 29.462 29.762 0.149 0.000 1.392 110 H HN 0.409 nan 8.280 nan 0.000 0.554 111 L N 1.153 122.195 121.223 -0.301 0.000 2.685 111 L HA 0.130 4.470 4.340 0.000 0.000 0.233 111 L C 0.811 177.555 176.870 -0.209 0.000 1.173 111 L CA -0.568 54.053 54.840 -0.365 0.000 0.961 111 L CB -0.040 41.642 42.059 -0.628 0.000 1.217 111 L HN 0.185 nan 8.230 nan 0.000 0.478 112 C N 0.957 120.261 119.300 0.007 0.000 2.550 112 C HA -0.106 4.354 4.460 0.000 0.000 0.406 112 C C 1.903 176.871 174.990 -0.036 0.000 1.366 112 C CA -0.121 58.931 59.018 0.056 0.000 1.712 112 C CB 0.279 28.050 27.740 0.052 0.000 2.613 112 C HN 0.495 nan 8.230 nan 0.000 0.608 113 D N 1.607 122.033 120.400 0.044 0.000 2.219 113 D HA -0.007 4.634 4.640 0.000 0.000 0.205 113 D C 0.809 177.074 176.300 -0.057 0.000 0.970 113 D CA 1.278 55.279 54.000 0.002 0.000 0.851 113 D CB 0.045 40.889 40.800 0.073 0.000 0.943 113 D HN 0.619 nan 8.370 nan 0.000 0.488 114 S N 1.705 117.373 115.700 -0.054 0.000 2.112 114 S HA 0.230 4.700 4.470 0.000 0.000 0.151 114 S C -2.513 172.017 174.600 -0.117 0.000 1.723 114 S CA -1.090 57.067 58.200 -0.071 0.000 1.263 114 S CB 1.936 65.127 63.200 -0.014 0.000 1.194 114 S HN 0.085 nan 8.310 nan 0.000 0.419 115 P HA 0.147 nan 4.420 nan 0.000 0.269 115 P C -0.832 176.279 177.300 -0.314 0.000 1.209 115 P CA -0.258 62.615 63.100 -0.379 0.000 0.776 115 P CB 0.635 31.771 31.700 -0.940 0.000 0.876 116 R N 2.294 122.603 120.500 -0.319 0.000 2.477 116 R HA 0.250 4.590 4.340 0.000 0.000 0.285 116 R C -0.900 175.216 176.300 -0.307 0.000 1.415 116 R CA -0.361 55.326 56.100 -0.688 0.000 1.446 116 R CB 0.515 30.140 30.300 -1.126 0.000 1.110 116 R HN 0.489 nan 8.270 nan 0.000 0.590 117 W N 4.433 125.552 121.300 -0.303 0.000 2.317 117 W HA 0.280 4.940 4.660 0.000 0.000 0.327 117 W C 0.171 176.543 176.519 -0.245 0.000 1.036 117 W CA -1.388 55.800 57.345 -0.262 0.000 1.419 117 W CB 0.263 29.654 29.460 -0.116 0.000 1.253 117 W HN 0.325 nan 8.180 nan 0.000 0.392 118 L N 3.821 124.939 121.223 -0.175 0.000 2.559 118 L HA 0.172 4.512 4.340 0.000 0.000 0.274 118 L C 1.484 178.283 176.870 -0.119 0.000 1.205 118 L CA 1.171 55.934 54.840 -0.129 0.000 0.907 118 L CB -0.355 41.564 42.059 -0.234 0.000 1.153 118 L HN 0.862 nan 8.230 nan 0.000 0.490 119 G N 2.887 111.666 108.800 -0.035 0.000 2.199 119 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 119 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 119 G C 0.671 175.581 174.900 0.017 0.000 0.982 119 G CA 0.251 45.319 45.100 -0.053 0.000 0.632 119 G HN 0.524 nan 8.290 nan 0.000 0.529 120 I N 0.449 121.054 120.570 0.059 0.000 3.518 120 I HA 0.174 4.344 4.170 0.000 0.000 0.260 120 I C 1.673 177.839 176.117 0.081 0.000 1.148 120 I CA 1.724 63.072 61.300 0.080 0.000 1.440 120 I CB -0.728 37.327 38.000 0.092 0.000 1.485 120 I HN 0.372 nan 8.210 nan 0.000 0.456 121 N N -0.315 118.469 118.700 0.139 0.000 2.160 121 N HA 0.132 4.873 4.740 0.000 0.000 0.226 121 N C -0.489 175.140 175.510 0.198 0.000 1.256 121 N CA -0.089 53.036 53.050 0.127 0.000 0.890 121 N CB 0.446 38.984 38.487 0.085 0.000 1.116 121 N HN 0.050 nan 8.380 nan 0.000 0.517 122 F N 0.575 120.503 119.950 -0.036 0.000 2.599 122 F HA 0.375 4.903 4.527 0.001 0.000 0.311 122 F C -0.245 175.527 175.800 -0.047 0.000 1.076 122 F CA -1.175 56.800 58.000 -0.041 0.000 0.937 122 F CB 1.464 40.435 39.000 -0.048 0.000 1.282 122 F HN -0.251 nan 8.300 nan 0.000 0.460 123 D N 1.505 121.953 120.400 0.079 0.000 2.487 123 D HA 0.280 4.920 4.640 0.000 0.000 0.243 123 D C 0.471 176.790 176.300 0.032 0.000 1.154 123 D CA 0.607 54.629 54.000 0.036 0.000 0.876 123 D CB 0.943 41.758 40.800 0.024 0.000 1.161 123 D HN 0.686 nan 8.370 nan 0.000 0.478 124 G N 0.744 109.531 108.800 -0.022 0.000 2.641 124 G HA2 0.452 4.412 3.960 0.000 0.000 0.239 124 G HA3 0.452 4.412 3.960 0.000 0.000 0.239 124 G C 0.540 175.413 174.900 -0.044 0.000 1.402 124 G CA 0.051 45.108 45.100 -0.071 0.000 1.046 124 G HN 0.440 nan 8.290 nan 0.000 0.565 125 A N -1.581 121.200 122.820 -0.066 0.000 2.275 125 A HA 0.307 4.627 4.320 0.000 0.000 0.212 125 A C 0.423 178.096 177.584 0.149 0.000 1.201 125 A CA -0.124 51.923 52.037 0.017 0.000 0.843 125 A CB -0.186 18.809 19.000 -0.009 0.000 0.873 125 A HN 0.415 nan 8.150 nan 0.000 0.492 126 Y N 1.012 121.296 120.300 -0.026 0.000 3.096 126 Y HA 0.482 5.032 4.550 0.000 0.000 0.377 126 Y C 0.824 176.713 175.900 -0.019 0.000 1.107 126 Y CA -0.389 57.697 58.100 -0.023 0.000 2.045 126 Y CB -1.468 36.988 38.460 -0.007 0.000 2.203 126 Y HN 0.415 nan 8.280 nan 0.000 0.408 127 A N -0.387 122.499 122.820 0.110 0.000 2.564 127 A HA 0.507 4.827 4.320 0.000 0.000 0.291 127 A C 0.702 178.264 177.584 -0.038 0.000 1.102 127 A CA -0.726 51.338 52.037 0.046 0.000 0.660 127 A CB 0.798 19.839 19.000 0.069 0.000 1.283 127 A HN 0.267 nan 8.150 nan 0.000 0.430 128 E N -0.990 119.152 120.200 -0.097 0.000 2.158 128 E HA 0.024 4.375 4.350 0.000 0.000 0.191 128 E C -0.739 175.512 176.600 -0.582 0.000 0.982 128 E CA 1.284 57.482 56.400 -0.336 0.000 0.823 128 E CB 0.011 29.486 29.700 -0.375 0.000 0.766 128 E HN 0.524 nan 8.360 nan 0.000 0.468 129 Y N -0.914 119.398 120.300 0.020 0.000 2.545 129 Y HA 0.527 5.077 4.550 0.000 0.000 0.348 129 Y C -0.500 175.410 175.900 0.016 0.000 1.002 129 Y CA -1.073 57.037 58.100 0.016 0.000 1.039 129 Y CB 2.114 40.582 38.460 0.013 0.000 1.271 129 Y HN -0.297 nan 8.280 nan 0.000 0.467 130 V N 4.342 124.360 119.914 0.173 0.000 2.851 130 V HA 0.515 4.635 4.120 0.000 0.000 0.307 130 V C -1.458 174.685 176.094 0.082 0.000 1.129 130 V CA -0.768 61.590 62.300 0.096 0.000 0.932 130 V CB 1.768 33.618 31.823 0.045 0.000 1.024 130 V HN 0.611 nan 8.190 nan 0.000 0.426 131 I N 6.410 127.020 120.570 0.067 0.000 2.365 131 I HA 0.359 4.529 4.170 0.000 0.000 0.291 131 I C -0.004 176.138 176.117 0.043 0.000 1.004 131 I CA -0.166 61.169 61.300 0.057 0.000 1.311 131 I CB 1.632 39.669 38.000 0.062 0.000 1.401 131 I HN 0.317 nan 8.210 nan 0.000 0.491 132 V N 9.666 129.599 119.914 0.032 0.000 2.350 132 V HA 0.197 4.317 4.120 0.000 0.000 0.276 132 V C -1.508 174.616 176.094 0.050 0.000 1.028 132 V CA -1.250 61.060 62.300 0.017 0.000 0.860 132 V CB 1.352 33.183 31.823 0.012 0.000 0.990 132 V HN 0.580 nan 8.190 nan 0.000 0.453 133 P HA -0.136 nan 4.420 nan 0.000 0.218 133 P C 0.286 177.682 177.300 0.161 0.000 1.146 133 P CA 1.568 64.723 63.100 0.092 0.000 0.813 133 P CB 0.065 31.780 31.700 0.025 0.000 0.778 134 H N -2.819 116.311 119.070 0.100 0.000 3.086 134 H HA 0.061 4.618 4.556 0.000 0.000 0.353 134 H C 0.189 175.511 175.328 -0.009 0.000 1.134 134 H CA -0.727 55.346 56.048 0.041 0.000 1.248 134 H CB 0.694 30.441 29.762 -0.025 0.000 1.878 134 H HN -0.095 nan 8.280 nan 0.000 0.527 135 Y N 3.579 123.837 120.300 -0.070 0.000 2.483 135 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 135 Y C 1.967 177.837 175.900 -0.050 0.000 1.143 135 Y CA 1.094 59.106 58.100 -0.148 0.000 1.289 135 Y CB -0.235 38.060 38.460 -0.274 0.000 0.983 135 Y HN 0.406 nan 8.280 nan 0.000 0.556 136 K N -0.590 119.708 120.400 -0.169 0.000 2.362 136 K HA -0.169 4.151 4.320 0.000 0.000 0.200 136 K C 0.507 176.961 176.600 -0.243 0.000 1.046 136 K CA 1.314 57.432 56.287 -0.280 0.000 0.952 136 K CB -0.720 31.414 32.500 -0.609 0.000 0.753 136 K HN 0.372 nan 8.250 nan 0.000 0.466 137 Y N 1.568 121.833 120.300 -0.058 0.000 2.477 137 Y HA 0.228 4.779 4.550 0.000 0.000 0.303 137 Y C 0.780 176.649 175.900 -0.051 0.000 1.202 137 Y CA -0.014 58.026 58.100 -0.100 0.000 1.282 137 Y CB -0.278 38.080 38.460 -0.170 0.000 1.071 137 Y HN 0.023 nan 8.280 nan 0.000 0.510 138 M N -1.229 118.452 119.600 0.136 0.000 2.654 138 M HA 0.328 4.809 4.480 0.000 0.000 0.310 138 M C -1.473 175.089 176.300 0.437 0.000 1.211 138 M CA -0.893 54.525 55.300 0.196 0.000 0.947 138 M CB 1.971 34.503 32.600 -0.112 0.000 1.647 138 M HN -0.017 nan 8.290 nan 0.000 0.481 139 Y N 0.731 121.240 120.300 0.348 0.000 2.354 139 Y HA 0.339 4.889 4.550 0.000 0.000 0.330 139 Y C -0.908 175.119 175.900 0.211 0.000 1.011 139 Y CA -0.882 57.374 58.100 0.261 0.000 1.099 139 Y CB 1.473 39.973 38.460 0.066 0.000 1.179 139 Y HN 0.502 nan 8.280 nan 0.000 0.442 140 K N 6.545 126.902 120.400 -0.071 0.000 2.383 140 K HA 0.278 4.598 4.320 0.000 0.000 0.286 140 K C -0.873 175.793 176.600 0.110 0.000 1.051 140 K CA -0.073 56.238 56.287 0.040 0.000 0.974 140 K CB 0.494 32.949 32.500 -0.075 0.000 0.968 140 K HN 0.600 nan 8.250 nan 0.000 0.475 141 L N 3.670 124.981 121.223 0.146 0.000 2.331 141 L HA 0.221 4.561 4.340 0.000 0.000 0.278 141 L C 1.271 178.189 176.870 0.080 0.000 1.106 141 L CA -0.226 54.696 54.840 0.136 0.000 0.824 141 L CB 0.911 43.035 42.059 0.108 0.000 1.142 141 L HN 0.621 nan 8.230 nan 0.000 0.443 142 R N 1.321 121.866 120.500 0.075 0.000 2.215 142 R HA 0.130 4.471 4.340 0.000 0.000 0.190 142 R C 1.929 178.249 176.300 0.034 0.000 0.968 142 R CA 0.543 56.669 56.100 0.044 0.000 1.122 142 R CB 0.174 30.499 30.300 0.041 0.000 1.151 142 R HN 0.563 nan 8.270 nan 0.000 0.582 143 R N -0.456 120.066 120.500 0.037 0.000 2.225 143 R HA 0.279 4.619 4.340 0.000 0.000 0.194 143 R C -0.343 175.968 176.300 0.018 0.000 0.957 143 R CA 0.171 56.284 56.100 0.022 0.000 1.042 143 R CB 0.386 30.696 30.300 0.017 0.000 1.004 143 R HN 0.061 nan 8.270 nan 0.000 0.509 144 L N 2.567 123.805 121.223 0.024 0.000 2.360 144 L HA 0.297 4.637 4.340 0.000 0.000 0.271 144 L C -0.336 176.549 176.870 0.024 0.000 1.057 144 L CA -1.144 53.707 54.840 0.017 0.000 0.803 144 L CB 1.509 43.575 42.059 0.011 0.000 1.207 144 L HN 0.220 nan 8.230 nan 0.000 0.445 145 N N 0.833 119.543 118.700 0.018 0.000 2.491 145 N HA 0.405 5.146 4.740 0.000 0.000 0.279 145 N C 0.549 176.073 175.510 0.022 0.000 1.236 145 N CA -0.204 52.858 53.050 0.020 0.000 0.982 145 N CB 0.785 39.279 38.487 0.012 0.000 1.194 145 N HN 0.581 nan 8.380 nan 0.000 0.582 146 A N -0.155 122.678 122.820 0.022 0.000 1.908 146 A HA -0.112 4.208 4.320 0.000 0.000 0.218 146 A C 1.971 179.563 177.584 0.014 0.000 1.181 146 A CA 1.751 53.802 52.037 0.022 0.000 0.627 146 A CB -1.166 17.844 19.000 0.016 0.000 0.818 146 A HN 0.452 nan 8.150 nan 0.000 0.445 147 V N 0.068 119.985 119.914 0.006 0.000 2.358 147 V HA -0.254 3.866 4.120 0.000 0.000 0.246 147 V C 2.406 178.502 176.094 0.003 0.000 1.047 147 V CA 2.258 64.559 62.300 0.001 0.000 1.035 147 V CB -0.821 30.999 31.823 -0.004 0.000 0.658 147 V HN 0.662 nan 8.190 nan 0.000 0.452 148 E N 0.423 120.626 120.200 0.004 0.000 2.077 148 E HA -0.175 4.175 4.350 0.000 0.000 0.193 148 E C 2.272 178.875 176.600 0.004 0.000 0.989 148 E CA 1.371 57.772 56.400 0.002 0.000 0.800 148 E CB -0.310 29.390 29.700 0.000 0.000 0.746 148 E HN 0.602 nan 8.360 nan 0.000 0.452 149 A N 1.434 124.261 122.820 0.011 0.000 1.930 149 A HA 0.084 4.404 4.320 0.000 0.000 0.215 149 A C 2.404 180.008 177.584 0.034 0.000 1.176 149 A CA 1.153 53.200 52.037 0.016 0.000 0.632 149 A CB -0.501 18.518 19.000 0.031 0.000 0.819 149 A HN 0.260 nan 8.150 nan 0.000 0.445 150 A N 0.644 123.483 122.820 0.032 0.000 1.917 150 A HA -0.111 4.210 4.320 0.000 0.000 0.219 150 A C 0.127 177.731 177.584 0.033 0.000 1.182 150 A CA 2.098 54.153 52.037 0.030 0.000 0.633 150 A CB -1.735 17.269 19.000 0.007 0.000 0.819 150 A HN 0.456 nan 8.150 nan 0.000 0.448 151 P HA -0.080 nan 4.420 nan 0.000 0.220 151 P C 1.067 178.410 177.300 0.071 0.000 1.148 151 P CA 0.542 63.665 63.100 0.039 0.000 0.803 151 P CB -0.056 31.659 31.700 0.024 0.000 0.782 152 L N -0.476 120.785 121.223 0.063 0.000 2.191 152 L HA -0.121 4.220 4.340 0.000 0.000 0.212 152 L C 2.275 179.242 176.870 0.161 0.000 1.103 152 L CA 2.162 57.042 54.840 0.067 0.000 0.769 152 L CB -2.324 39.733 42.059 -0.004 0.000 0.908 152 L HN 0.123 nan 8.230 nan 0.000 0.438 153 T N -5.584 109.099 114.554 0.215 0.000 3.025 153 T HA -0.167 4.183 4.350 0.000 0.000 0.270 153 T C 1.742 176.656 174.700 0.356 0.000 1.126 153 T CA 1.108 63.394 62.100 0.310 0.000 1.105 153 T CB -0.574 68.379 68.868 0.141 0.000 0.884 153 T HN 0.415 nan 8.240 nan 0.000 0.522 154 C N -0.195 119.294 119.300 0.315 0.000 3.002 154 C HA 0.393 4.854 4.460 0.000 0.000 0.274 154 C C 2.864 177.983 174.990 0.215 0.000 2.224 154 C CA 0.611 59.870 59.018 0.401 0.000 1.788 154 C CB 0.101 28.111 27.740 0.450 0.000 1.444 154 C HN 0.489 nan 8.230 nan 0.000 0.740 155 S N 1.061 116.852 115.700 0.151 0.000 2.382 155 S HA 0.005 4.475 4.470 0.000 0.000 0.228 155 S C 1.765 176.410 174.600 0.075 0.000 1.027 155 S CA 1.638 59.889 58.200 0.086 0.000 0.991 155 S CB -0.707 62.529 63.200 0.059 0.000 0.823 155 S HN 0.845 nan 8.310 nan 0.000 0.469 156 G N 1.465 110.318 108.800 0.088 0.000 2.414 156 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 156 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 156 G C 1.357 176.317 174.900 0.099 0.000 1.188 156 G CA 0.492 45.636 45.100 0.073 0.000 0.783 156 G HN 0.477 nan 8.290 nan 0.000 0.537 157 I N 0.707 121.350 120.570 0.122 0.000 2.315 157 I HA -0.150 4.020 4.170 0.000 0.000 0.248 157 I C 2.787 178.953 176.117 0.083 0.000 1.117 157 I CA 1.562 62.932 61.300 0.117 0.000 1.404 157 I CB -0.082 38.043 38.000 0.207 0.000 1.071 157 I HN 0.136 nan 8.210 nan 0.000 0.419 158 T N 0.230 114.806 114.554 0.036 0.000 2.708 158 T HA -0.194 4.156 4.350 0.000 0.000 0.266 158 T C 1.784 176.496 174.700 0.021 0.000 1.037 158 T CA 2.306 64.394 62.100 -0.020 0.000 1.146 158 T CB -0.618 68.225 68.868 -0.042 0.000 0.865 158 T HN 0.589 nan 8.240 nan 0.000 0.435 159 T N -0.386 114.195 114.554 0.044 0.000 2.951 159 T HA -0.071 4.279 4.350 0.000 0.000 0.268 159 T C 1.773 176.504 174.700 0.052 0.000 1.073 159 T CA 0.742 62.860 62.100 0.030 0.000 1.134 159 T CB -0.703 68.177 68.868 0.021 0.000 0.884 159 T HN 0.448 nan 8.240 nan 0.000 0.479 160 Y N 2.256 122.539 120.300 -0.029 0.000 2.145 160 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 160 Y C 2.845 178.726 175.900 -0.031 0.000 1.145 160 Y CA 1.562 59.644 58.100 -0.031 0.000 1.148 160 Y CB -0.231 38.212 38.460 -0.029 0.000 0.981 160 Y HN 0.059 nan 8.280 nan 0.000 0.507 161 R N 0.127 120.735 120.500 0.181 0.000 2.092 161 R HA -0.113 4.228 4.340 0.000 0.000 0.231 161 R C 2.357 178.650 176.300 -0.011 0.000 1.119 161 R CA 1.123 57.272 56.100 0.081 0.000 0.970 161 R CB -0.516 29.818 30.300 0.057 0.000 0.864 161 R HN 0.437 nan 8.270 nan 0.000 0.440 162 A N 0.320 123.131 122.820 -0.016 0.000 1.908 162 A HA -0.130 4.190 4.320 0.000 0.000 0.218 162 A C 2.233 179.774 177.584 -0.073 0.000 1.181 162 A CA 1.697 53.713 52.037 -0.035 0.000 0.627 162 A CB -0.616 18.365 19.000 -0.032 0.000 0.818 162 A HN 0.229 nan 8.150 nan 0.000 0.445 163 V N -0.067 119.782 119.914 -0.109 0.000 2.343 163 V HA -0.263 3.857 4.120 0.000 0.000 0.247 163 V C 2.658 178.655 176.094 -0.161 0.000 1.051 163 V CA 2.181 64.393 62.300 -0.146 0.000 1.036 163 V CB -0.785 30.924 31.823 -0.190 0.000 0.654 163 V HN 0.513 nan 8.190 nan 0.000 0.451 164 R N 0.030 120.409 120.500 -0.202 0.000 2.091 164 R HA -0.185 4.155 4.340 0.000 0.000 0.238 164 R C 2.393 178.648 176.300 -0.074 0.000 1.136 164 R CA 1.559 57.569 56.100 -0.150 0.000 0.959 164 R CB -0.335 29.889 30.300 -0.128 0.000 0.856 164 R HN 0.492 nan 8.270 nan 0.000 0.437 165 K N 0.012 120.382 120.400 -0.050 0.000 2.209 165 K HA -0.064 4.257 4.320 0.000 0.000 0.204 165 K C 1.858 178.434 176.600 -0.039 0.000 1.048 165 K CA 1.071 57.344 56.287 -0.023 0.000 0.940 165 K CB -0.016 32.483 32.500 -0.003 0.000 0.729 165 K HN 0.148 nan 8.250 nan 0.000 0.451 166 A N 0.882 123.665 122.820 -0.063 0.000 2.172 166 A HA -0.044 4.276 4.320 0.000 0.000 0.216 166 A C 0.606 178.155 177.584 -0.059 0.000 1.154 166 A CA 0.555 52.549 52.037 -0.070 0.000 0.701 166 A CB -0.215 18.733 19.000 -0.087 0.000 0.789 166 A HN 0.185 nan 8.150 nan 0.000 0.465 167 S N -1.043 114.626 115.700 -0.053 0.000 3.524 167 S HA -0.140 4.330 4.470 0.000 0.000 0.377 167 S C 0.100 174.674 174.600 -0.043 0.000 0.949 167 S CA 0.696 58.871 58.200 -0.042 0.000 1.264 167 S CB -1.859 61.324 63.200 -0.029 0.000 0.918 167 S HN 0.526 nan 8.310 nan 0.000 0.517 168 L N 1.359 122.550 121.223 -0.052 0.000 2.439 168 L HA 0.727 5.067 4.340 0.000 0.000 0.259 168 L C 0.526 177.374 176.870 -0.037 0.000 1.129 168 L CA -0.630 54.183 54.840 -0.046 0.000 0.803 168 L CB 0.829 42.856 42.059 -0.055 0.000 1.161 168 L HN 0.571 nan 8.230 nan 0.000 0.462 169 D N -1.181 119.202 120.400 -0.029 0.000 2.692 169 D HA 0.282 4.922 4.640 0.000 0.000 0.290 169 D C -2.572 173.719 176.300 -0.016 0.000 1.281 169 D CA -1.349 52.638 54.000 -0.021 0.000 0.804 169 D CB 1.246 42.036 40.800 -0.017 0.000 1.331 169 D HN 0.026 nan 8.370 nan 0.000 0.432 170 P HA -0.063 nan 4.420 nan 0.000 0.221 170 P C 1.023 178.322 177.300 -0.002 0.000 1.145 170 P CA 1.765 64.862 63.100 -0.006 0.000 0.795 170 P CB -0.035 31.662 31.700 -0.005 0.000 0.775 171 T N -4.908 109.644 114.554 -0.004 0.000 3.129 171 T HA 0.141 4.491 4.350 0.000 0.000 0.251 171 T C 0.624 175.322 174.700 -0.004 0.000 1.117 171 T CA 0.107 62.206 62.100 -0.002 0.000 1.034 171 T CB -0.305 68.561 68.868 -0.003 0.000 0.968 171 T HN 0.055 nan 8.240 nan 0.000 0.526 172 K N 0.624 121.019 120.400 -0.007 0.000 2.238 172 K HA 0.618 4.938 4.320 0.000 0.000 0.239 172 K C -0.865 175.731 176.600 -0.008 0.000 0.987 172 K CA -0.812 55.469 56.287 -0.011 0.000 0.857 172 K CB 1.843 34.332 32.500 -0.019 0.000 1.154 172 K HN -0.070 nan 8.250 nan 0.000 0.439 173 T N 1.626 116.172 114.554 -0.013 0.000 2.824 173 T HA 0.369 4.719 4.350 0.000 0.000 0.282 173 T C -1.300 173.385 174.700 -0.025 0.000 0.993 173 T CA -0.674 61.420 62.100 -0.010 0.000 0.967 173 T CB 0.953 69.812 68.868 -0.015 0.000 0.960 173 T HN 0.301 nan 8.240 nan 0.000 0.441 174 L N 4.074 125.281 121.223 -0.025 0.000 2.317 174 L HA 0.819 5.159 4.340 0.000 0.000 0.281 174 L C -1.331 175.509 176.870 -0.050 0.000 1.024 174 L CA -0.905 53.906 54.840 -0.048 0.000 0.810 174 L CB 1.309 43.335 42.059 -0.054 0.000 1.240 174 L HN 0.565 nan 8.230 nan 0.000 0.427 175 L N 5.806 126.981 121.223 -0.080 0.000 2.287 175 L HA 0.638 4.978 4.340 0.000 0.000 0.287 175 L C -1.163 175.617 176.870 -0.150 0.000 1.022 175 L CA -0.215 54.565 54.840 -0.100 0.000 0.814 175 L CB 1.661 43.660 42.059 -0.100 0.000 1.217 175 L HN 0.441 nan 8.230 nan 0.000 0.420 176 V N 6.141 125.974 119.914 -0.134 0.000 2.370 176 V HA 0.402 4.522 4.120 0.000 0.000 0.283 176 V C -0.132 175.846 176.094 -0.193 0.000 1.023 176 V CA -0.698 61.512 62.300 -0.150 0.000 0.857 176 V CB 1.570 33.334 31.823 -0.098 0.000 0.985 176 V HN 0.534 nan 8.190 nan 0.000 0.443 177 V N 4.224 123.988 119.914 -0.250 0.000 2.432 177 V HA 0.645 4.766 4.120 0.000 0.000 0.275 177 V C 1.137 177.139 176.094 -0.153 0.000 1.043 177 V CA 0.686 62.805 62.300 -0.302 0.000 0.925 177 V CB 0.743 32.323 31.823 -0.405 0.000 0.985 177 V HN 1.221 nan 8.190 nan 0.000 0.466 178 G N 4.148 112.881 108.800 -0.113 0.000 2.171 178 G HA2 -0.147 3.814 3.960 0.000 0.000 0.238 178 G HA3 -0.147 3.814 3.960 0.000 0.000 0.238 178 G C 0.842 175.709 174.900 -0.056 0.000 1.039 178 G CA 0.333 45.397 45.100 -0.061 0.000 0.759 178 G HN 1.361 nan 8.290 nan 0.000 0.501 179 A N -0.522 122.261 122.820 -0.062 0.000 2.125 179 A HA 0.370 4.690 4.320 0.000 0.000 0.219 179 A C 2.386 179.950 177.584 -0.032 0.000 1.156 179 A CA 2.214 54.221 52.037 -0.050 0.000 0.671 179 A CB -0.174 18.797 19.000 -0.049 0.000 0.794 179 A HN 1.672 nan 8.150 nan 0.000 0.459 180 G N -1.238 107.547 108.800 -0.026 0.000 3.159 180 G HA2 0.422 4.383 3.960 0.000 0.000 0.232 180 G HA3 0.422 4.383 3.960 0.000 0.000 0.232 180 G C 0.704 175.593 174.900 -0.018 0.000 1.116 180 G CA 0.582 45.672 45.100 -0.018 0.000 0.767 180 G HN 0.690 nan 8.290 nan 0.000 0.547 181 G N -0.446 108.340 108.800 -0.023 0.000 2.563 181 G HA2 0.417 4.377 3.960 0.000 0.000 0.283 181 G HA3 0.417 4.377 3.960 0.000 0.000 0.283 181 G C 1.268 176.153 174.900 -0.026 0.000 1.309 181 G CA 0.167 45.252 45.100 -0.025 0.000 1.022 181 G HN 0.178 nan 8.290 nan 0.000 0.501 182 G N -0.756 108.027 108.800 -0.028 0.000 2.446 182 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 182 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 182 G C 1.684 176.573 174.900 -0.018 0.000 1.168 182 G CA 0.982 46.069 45.100 -0.022 0.000 0.771 182 G HN 0.369 nan 8.290 nan 0.000 0.551 183 L N 1.539 122.748 121.223 -0.023 0.000 2.046 183 L HA 0.127 4.468 4.340 0.000 0.000 0.208 183 L C 2.980 179.837 176.870 -0.023 0.000 1.077 183 L CA 1.953 56.782 54.840 -0.018 0.000 0.747 183 L CB -1.114 40.929 42.059 -0.025 0.000 0.896 183 L HN 0.232 nan 8.230 nan 0.000 0.432 184 G N -1.867 106.915 108.800 -0.031 0.000 2.418 184 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 184 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 184 G C 1.525 176.407 174.900 -0.030 0.000 1.158 184 G CA 1.337 46.415 45.100 -0.036 0.000 0.771 184 G HN 0.483 nan 8.290 nan 0.000 0.545 185 T N -1.369 113.171 114.554 -0.023 0.000 2.867 185 T HA -0.059 4.292 4.350 0.000 0.000 0.268 185 T C 2.278 176.968 174.700 -0.016 0.000 1.057 185 T CA 1.578 63.666 62.100 -0.020 0.000 1.136 185 T CB -0.174 68.685 68.868 -0.016 0.000 0.874 185 T HN 0.130 nan 8.240 nan 0.000 0.466 186 M N 2.494 122.087 119.600 -0.012 0.000 2.099 186 M HA 0.333 4.813 4.480 0.000 0.000 0.262 186 M C 2.497 178.792 176.300 -0.007 0.000 1.067 186 M CA 1.380 56.678 55.300 -0.004 0.000 1.124 186 M CB -1.122 31.482 32.600 0.006 0.000 1.353 186 M HN 0.320 nan 8.290 nan 0.000 0.410 187 A N -0.836 121.974 122.820 -0.017 0.000 1.902 187 A HA -0.104 4.216 4.320 0.000 0.000 0.217 187 A C 2.191 179.753 177.584 -0.036 0.000 1.181 187 A CA 2.046 54.066 52.037 -0.029 0.000 0.623 187 A CB -1.309 17.666 19.000 -0.042 0.000 0.818 187 A HN 0.390 nan 8.150 nan 0.000 0.443 188 V N -0.051 119.843 119.914 -0.033 0.000 2.295 188 V HA -0.316 3.804 4.120 0.000 0.000 0.246 188 V C 2.662 178.739 176.094 -0.028 0.000 1.049 188 V CA 2.236 64.516 62.300 -0.032 0.000 1.024 188 V CB -0.880 30.926 31.823 -0.028 0.000 0.648 188 V HN 0.628 nan 8.190 nan 0.000 0.447 189 Q N -0.671 119.116 119.800 -0.021 0.000 2.084 189 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 189 Q C 2.280 178.270 176.000 -0.017 0.000 0.978 189 Q CA 1.789 57.582 55.803 -0.017 0.000 0.844 189 Q CB -0.208 28.523 28.738 -0.011 0.000 0.898 189 Q HN 0.600 nan 8.270 nan 0.000 0.426 190 I N 0.352 120.912 120.570 -0.017 0.000 2.202 190 I HA -0.232 3.938 4.170 0.000 0.000 0.242 190 I C 2.430 178.515 176.117 -0.053 0.000 1.091 190 I CA 0.863 62.151 61.300 -0.021 0.000 1.368 190 I CB -0.406 37.587 38.000 -0.013 0.000 1.058 190 I HN 0.121 nan 8.210 nan 0.000 0.410 191 A N 0.882 123.666 122.820 -0.060 0.000 1.940 191 A HA -0.281 4.039 4.320 0.000 0.000 0.219 191 A C 2.308 179.864 177.584 -0.047 0.000 1.176 191 A CA 2.168 54.166 52.037 -0.065 0.000 0.631 191 A CB -0.499 18.465 19.000 -0.060 0.000 0.814 191 A HN 0.371 nan 8.150 nan 0.000 0.446 192 K N -0.269 120.109 120.400 -0.035 0.000 2.103 192 K HA 0.097 4.418 4.320 0.000 0.000 0.204 192 K C 1.888 178.473 176.600 -0.025 0.000 1.052 192 K CA 1.293 57.564 56.287 -0.028 0.000 0.945 192 K CB -0.324 32.161 32.500 -0.024 0.000 0.722 192 K HN 0.301 nan 8.250 nan 0.000 0.443 193 A N 0.237 123.042 122.820 -0.024 0.000 2.067 193 A HA 0.011 4.331 4.320 0.000 0.000 0.217 193 A C 1.887 179.459 177.584 -0.020 0.000 1.156 193 A CA 1.287 53.315 52.037 -0.016 0.000 0.683 193 A CB -0.151 18.846 19.000 -0.006 0.000 0.808 193 A HN 0.300 nan 8.150 nan 0.000 0.455 194 V N -3.496 116.395 119.914 -0.038 0.000 3.548 194 V HA 0.185 4.305 4.120 0.000 0.000 0.279 194 V C 1.469 177.529 176.094 -0.057 0.000 1.446 194 V CA 1.288 63.558 62.300 -0.050 0.000 1.023 194 V CB 0.024 31.791 31.823 -0.092 0.000 0.820 194 V HN 0.554 nan 8.190 nan 0.000 0.438 195 S N -0.439 115.230 115.700 -0.053 0.000 2.524 195 S HA 0.440 4.910 4.470 0.000 0.000 0.222 195 S C 1.920 176.501 174.600 -0.032 0.000 1.040 195 S CA 1.157 59.327 58.200 -0.050 0.000 0.915 195 S CB 0.639 63.803 63.200 -0.060 0.000 0.831 195 S HN 1.843 nan 8.310 nan 0.000 0.492 196 G N 1.567 110.352 108.800 -0.025 0.000 2.212 196 G HA2 -0.202 3.758 3.960 0.000 0.000 0.266 196 G HA3 -0.202 3.758 3.960 0.000 0.000 0.266 196 G C 0.419 175.312 174.900 -0.012 0.000 0.978 196 G CA 0.256 45.346 45.100 -0.016 0.000 0.632 196 G HN 1.387 nan 8.290 nan 0.000 0.537 197 A N 0.054 122.865 122.820 -0.016 0.000 2.366 197 A HA 0.663 4.984 4.320 0.000 0.000 0.249 197 A C 0.836 178.424 177.584 0.006 0.000 1.084 197 A CA 1.036 53.068 52.037 -0.009 0.000 0.794 197 A CB 0.305 19.293 19.000 -0.020 0.000 1.034 197 A HN 0.750 nan 8.150 nan 0.000 0.491 198 T N 1.486 116.055 114.554 0.026 0.000 2.919 198 T HA 0.428 4.779 4.350 0.000 0.000 0.302 198 T C -0.043 174.693 174.700 0.060 0.000 1.031 198 T CA 0.680 62.819 62.100 0.064 0.000 1.127 198 T CB -0.062 68.872 68.868 0.111 0.000 0.952 198 T HN 0.369 nan 8.240 nan 0.000 0.540 199 I N 3.481 124.098 120.570 0.079 0.000 2.436 199 I HA 0.440 4.610 4.170 0.000 0.000 0.289 199 I C -0.389 175.794 176.117 0.111 0.000 1.010 199 I CA -0.708 60.624 61.300 0.053 0.000 1.098 199 I CB 1.613 39.621 38.000 0.013 0.000 1.266 199 I HN 0.444 nan 8.210 nan 0.000 0.434 200 I N 5.145 125.759 120.570 0.075 0.000 2.354 200 I HA 0.469 4.639 4.170 0.000 0.000 0.292 200 I C 0.520 176.649 176.117 0.021 0.000 0.989 200 I CA -0.398 60.956 61.300 0.089 0.000 1.188 200 I CB 1.725 39.746 38.000 0.036 0.000 1.342 200 I HN 0.615 nan 8.210 nan 0.000 0.457 201 G N 5.280 114.097 108.800 0.029 0.000 2.372 201 G HA2 0.550 4.510 3.960 0.000 0.000 0.323 201 G HA3 0.550 4.510 3.960 0.000 0.000 0.323 201 G C -1.290 173.602 174.900 -0.013 0.000 1.152 201 G CA -0.432 44.660 45.100 -0.013 0.000 0.906 201 G HN 0.397 nan 8.290 nan 0.000 0.460 202 V N 2.193 122.072 119.914 -0.058 0.000 2.604 202 V HA 0.778 4.899 4.120 0.000 0.000 0.305 202 V C -1.287 174.782 176.094 -0.041 0.000 1.043 202 V CA -0.663 61.614 62.300 -0.038 0.000 0.888 202 V CB 1.973 33.758 31.823 -0.062 0.000 0.995 202 V HN 0.819 nan 8.190 nan 0.000 0.429 203 D N 2.147 122.550 120.400 0.004 0.000 2.825 203 D HA 0.400 5.040 4.640 0.000 0.000 0.327 203 D C -0.278 176.043 176.300 0.034 0.000 1.277 203 D CA 0.424 54.429 54.000 0.008 0.000 0.950 203 D CB 2.479 43.278 40.800 -0.003 0.000 1.438 203 D HN 0.656 nan 8.370 nan 0.000 0.526 204 V N -1.261 118.669 119.914 0.028 0.000 3.252 204 V HA 0.483 4.603 4.120 0.000 0.000 0.320 204 V C -0.079 176.028 176.094 0.021 0.000 1.459 204 V CA -0.212 62.107 62.300 0.033 0.000 1.095 204 V CB -0.032 31.812 31.823 0.034 0.000 0.997 204 V HN 0.536 nan 8.190 nan 0.000 0.469 205 R N -1.619 118.891 120.500 0.017 0.000 2.604 205 R HA 0.567 4.907 4.340 0.000 0.000 0.270 205 R C -0.097 176.210 176.300 0.012 0.000 1.052 205 R CA -0.663 55.444 56.100 0.013 0.000 0.902 205 R CB 1.370 31.675 30.300 0.009 0.000 1.233 205 R HN -0.098 nan 8.270 nan 0.000 0.455 206 E N 1.753 121.960 120.200 0.011 0.000 2.130 206 E HA -0.214 4.136 4.350 0.000 0.000 0.196 206 E C 0.895 177.499 176.600 0.007 0.000 0.998 206 E CA 1.989 58.395 56.400 0.010 0.000 0.806 206 E CB 0.106 29.811 29.700 0.009 0.000 0.738 206 E HN 0.660 nan 8.360 nan 0.000 0.459 207 E N 0.550 120.753 120.200 0.005 0.000 2.153 207 E HA -0.110 4.241 4.350 0.000 0.000 0.194 207 E C 1.880 178.481 176.600 0.001 0.000 0.988 207 E CA 1.220 57.621 56.400 0.003 0.000 0.811 207 E CB -0.198 29.503 29.700 0.003 0.000 0.746 207 E HN 0.274 nan 8.360 nan 0.000 0.466 208 A N 0.456 123.277 122.820 0.002 0.000 1.930 208 A HA -0.065 4.256 4.320 0.000 0.000 0.215 208 A C 2.432 180.015 177.584 -0.001 0.000 1.176 208 A CA 0.775 52.812 52.037 -0.001 0.000 0.632 208 A CB -0.551 18.449 19.000 0.000 0.000 0.819 208 A HN 0.144 nan 8.150 nan 0.000 0.445 209 V N 0.105 120.021 119.914 0.004 0.000 2.332 209 V HA -0.294 3.826 4.120 0.000 0.000 0.248 209 V C 2.467 178.562 176.094 0.002 0.000 1.055 209 V CA 2.488 64.792 62.300 0.007 0.000 1.038 209 V CB -0.673 31.159 31.823 0.014 0.000 0.651 209 V HN 0.662 nan 8.190 nan 0.000 0.450 210 E N -0.306 119.894 120.200 0.001 0.000 2.072 210 E HA -0.155 4.195 4.350 0.000 0.000 0.191 210 E C 2.278 178.873 176.600 -0.007 0.000 0.985 210 E CA 1.246 57.644 56.400 -0.003 0.000 0.801 210 E CB -0.345 29.353 29.700 -0.003 0.000 0.750 210 E HN 0.603 nan 8.360 nan 0.000 0.452 211 A N 0.917 123.733 122.820 -0.007 0.000 1.972 211 A HA -0.106 4.214 4.320 0.000 0.000 0.219 211 A C 2.298 179.875 177.584 -0.013 0.000 1.169 211 A CA 1.587 53.618 52.037 -0.010 0.000 0.635 211 A CB -0.557 18.437 19.000 -0.010 0.000 0.810 211 A HN 0.318 nan 8.150 nan 0.000 0.446 212 A N -0.188 122.625 122.820 -0.012 0.000 1.898 212 A HA -0.125 4.195 4.320 0.000 0.000 0.216 212 A C 2.092 179.667 177.584 -0.016 0.000 1.181 212 A CA 2.021 54.049 52.037 -0.014 0.000 0.620 212 A CB -0.402 18.590 19.000 -0.012 0.000 0.819 212 A HN 0.509 nan 8.150 nan 0.000 0.442 213 K N -0.270 120.121 120.400 -0.014 0.000 2.026 213 K HA -0.095 4.226 4.320 0.000 0.000 0.208 213 K C 2.216 178.801 176.600 -0.025 0.000 1.048 213 K CA 1.429 57.703 56.287 -0.022 0.000 0.929 213 K CB -0.166 32.322 32.500 -0.021 0.000 0.713 213 K HN 0.409 nan 8.250 nan 0.000 0.439 214 R N -0.388 120.100 120.500 -0.020 0.000 2.152 214 R HA -0.053 4.287 4.340 0.000 0.000 0.232 214 R C 2.043 178.332 176.300 -0.020 0.000 1.117 214 R CA 1.023 57.111 56.100 -0.019 0.000 0.981 214 R CB -0.186 30.105 30.300 -0.015 0.000 0.870 214 R HN 0.211 nan 8.270 nan 0.000 0.451 215 A N -0.168 122.640 122.820 -0.019 0.000 2.206 215 A HA 0.154 4.474 4.320 0.000 0.000 0.211 215 A C 1.456 179.027 177.584 -0.022 0.000 1.158 215 A CA 1.141 53.166 52.037 -0.019 0.000 0.761 215 A CB 0.109 19.098 19.000 -0.019 0.000 0.801 215 A HN 0.469 nan 8.150 nan 0.000 0.473 216 G N -2.597 106.187 108.800 -0.026 0.000 2.227 216 G HA2 0.218 4.178 3.960 0.000 0.000 0.168 216 G HA3 0.218 4.178 3.960 0.000 0.000 0.168 216 G C 0.380 175.260 174.900 -0.033 0.000 1.006 216 G CA -0.036 45.046 45.100 -0.030 0.000 0.684 216 G HN 1.401 nan 8.290 nan 0.000 0.489 217 A N 0.759 123.563 122.820 -0.028 0.000 2.511 217 A HA 0.486 4.806 4.320 0.000 0.000 0.242 217 A C 1.250 178.803 177.584 -0.052 0.000 1.069 217 A CA 0.968 52.993 52.037 -0.019 0.000 0.763 217 A CB 0.256 19.255 19.000 -0.002 0.000 1.001 217 A HN 0.220 nan 8.150 nan 0.000 0.498 218 D N 0.308 120.673 120.400 -0.058 0.000 2.149 218 D HA -0.006 4.634 4.640 0.000 0.000 0.201 218 D C -0.362 175.666 176.300 -0.453 0.000 0.972 218 D CA 1.810 55.671 54.000 -0.232 0.000 0.835 218 D CB 0.033 40.726 40.800 -0.178 0.000 0.966 218 D HN 0.668 nan 8.370 nan 0.000 0.476 219 Y N -0.668 119.625 120.300 -0.011 0.000 2.512 219 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 219 Y C -0.044 175.851 175.900 -0.008 0.000 0.990 219 Y CA -1.264 56.832 58.100 -0.006 0.000 1.033 219 Y CB 2.277 40.736 38.460 -0.002 0.000 1.259 219 Y HN -0.322 nan 8.280 nan 0.000 0.461 220 V N 0.486 120.487 119.914 0.145 0.000 3.007 220 V HA 0.786 4.906 4.120 0.000 0.000 0.311 220 V C -1.033 175.111 176.094 0.082 0.000 1.120 220 V CA -1.080 61.269 62.300 0.082 0.000 0.980 220 V CB 2.315 34.160 31.823 0.038 0.000 1.033 220 V HN 0.700 nan 8.190 nan 0.000 0.429 221 I N 2.400 123.007 120.570 0.063 0.000 2.569 221 I HA 0.444 4.614 4.170 0.000 0.000 0.290 221 I C -0.892 175.259 176.117 0.057 0.000 1.088 221 I CA -0.500 60.839 61.300 0.065 0.000 1.047 221 I CB 2.313 40.359 38.000 0.077 0.000 1.237 221 I HN 0.727 nan 8.210 nan 0.000 0.421 222 N N 4.484 123.216 118.700 0.053 0.000 2.558 222 N HA 0.304 5.045 4.740 0.000 0.000 0.233 222 N C 0.651 176.198 175.510 0.061 0.000 1.038 222 N CA -0.097 52.982 53.050 0.049 0.000 0.934 222 N CB 1.722 40.231 38.487 0.036 0.000 1.175 222 N HN 0.803 nan 8.380 nan 0.000 0.512 223 A N 2.547 125.418 122.820 0.084 0.000 2.178 223 A HA -0.072 4.248 4.320 0.000 0.000 0.218 223 A C 2.073 179.697 177.584 0.067 0.000 1.157 223 A CA 0.997 53.096 52.037 0.104 0.000 0.689 223 A CB -0.125 18.983 19.000 0.180 0.000 0.787 223 A HN 0.608 nan 8.150 nan 0.000 0.465 224 S N -1.597 114.134 115.700 0.051 0.000 2.428 224 S HA 0.049 4.519 4.470 0.000 0.000 0.230 224 S C 1.740 176.356 174.600 0.027 0.000 1.014 224 S CA 1.377 59.598 58.200 0.034 0.000 0.957 224 S CB -0.125 63.090 63.200 0.026 0.000 0.784 224 S HN 0.704 nan 8.310 nan 0.000 0.499 225 M N -0.415 119.203 119.600 0.030 0.000 2.393 225 M HA 0.294 4.774 4.480 0.000 0.000 0.270 225 M C 0.074 176.389 176.300 0.025 0.000 1.127 225 M CA 0.175 55.490 55.300 0.024 0.000 1.104 225 M CB 0.761 33.376 32.600 0.024 0.000 1.523 225 M HN 0.086 nan 8.290 nan 0.000 0.546 226 Q N 0.411 120.230 119.800 0.032 0.000 2.416 226 Q HA 0.160 4.500 4.340 0.000 0.000 0.281 226 Q C -1.616 174.405 176.000 0.035 0.000 1.067 226 Q CA -0.733 55.089 55.803 0.032 0.000 0.809 226 Q CB 2.001 30.762 28.738 0.037 0.000 1.418 226 Q HN 0.013 nan 8.270 nan 0.000 0.411 227 D N 3.750 124.166 120.400 0.027 0.000 2.346 227 D HA 0.063 4.704 4.640 0.000 0.000 0.260 227 D C -1.534 174.790 176.300 0.039 0.000 1.252 227 D CA -1.661 52.353 54.000 0.022 0.000 0.895 227 D CB 1.311 42.118 40.800 0.011 0.000 1.097 227 D HN 0.329 nan 8.370 nan 0.000 0.489 228 P HA -0.132 nan 4.420 nan 0.000 0.218 228 P C 1.833 179.188 177.300 0.093 0.000 1.149 228 P CA 0.692 63.860 63.100 0.113 0.000 0.817 228 P CB 0.422 32.265 31.700 0.239 0.000 0.785 229 L N -0.400 120.851 121.223 0.047 0.000 2.046 229 L HA -0.122 4.219 4.340 0.000 0.000 0.208 229 L C 2.842 179.730 176.870 0.031 0.000 1.077 229 L CA 1.606 56.470 54.840 0.041 0.000 0.747 229 L CB -1.332 40.733 42.059 0.010 0.000 0.896 229 L HN -0.053 nan 8.230 nan 0.000 0.432 230 A N -0.455 122.377 122.820 0.020 0.000 1.902 230 A HA -0.203 4.117 4.320 0.000 0.000 0.217 230 A C 2.263 179.852 177.584 0.009 0.000 1.181 230 A CA 1.492 53.537 52.037 0.013 0.000 0.623 230 A CB -0.370 18.636 19.000 0.010 0.000 0.818 230 A HN 0.302 nan 8.150 nan 0.000 0.443 231 E N -0.029 120.182 120.200 0.017 0.000 2.077 231 E HA -0.125 4.225 4.350 0.000 0.000 0.193 231 E C 1.932 178.518 176.600 -0.022 0.000 0.989 231 E CA 0.962 57.366 56.400 0.006 0.000 0.800 231 E CB -0.354 29.362 29.700 0.027 0.000 0.746 231 E HN 0.707 nan 8.360 nan 0.000 0.452 232 I N 0.741 121.311 120.570 -0.000 0.000 2.226 232 I HA -0.271 3.899 4.170 0.000 0.000 0.245 232 I C 2.364 178.456 176.117 -0.042 0.000 1.100 232 I CA 0.925 62.212 61.300 -0.023 0.000 1.374 232 I CB -0.105 37.916 38.000 0.036 0.000 1.057 232 I HN -0.048 nan 8.210 nan 0.000 0.413 233 R N 0.282 120.773 120.500 -0.016 0.000 2.148 233 R HA -0.098 4.242 4.340 0.000 0.000 0.227 233 R C 2.212 178.491 176.300 -0.036 0.000 1.103 233 R CA 0.926 57.015 56.100 -0.018 0.000 0.983 233 R CB -0.730 29.569 30.300 -0.001 0.000 0.874 233 R HN 0.412 nan 8.270 nan 0.000 0.451 234 R N 0.675 121.150 120.500 -0.042 0.000 2.062 234 R HA -0.008 4.332 4.340 0.000 0.000 0.231 234 R C 2.303 178.549 176.300 -0.092 0.000 1.136 234 R CA 1.175 57.247 56.100 -0.048 0.000 0.948 234 R CB -0.218 30.062 30.300 -0.033 0.000 0.845 234 R HN 0.101 nan 8.270 nan 0.000 0.430 235 I N 0.501 120.971 120.570 -0.166 0.000 2.208 235 I HA -0.242 3.929 4.170 0.000 0.000 0.245 235 I C 2.076 178.051 176.117 -0.236 0.000 1.097 235 I CA 1.876 62.979 61.300 -0.329 0.000 1.363 235 I CB -0.335 37.303 38.000 -0.604 0.000 1.051 235 I HN 0.361 nan 8.210 nan 0.000 0.413 236 T N -2.791 111.671 114.554 -0.153 0.000 3.107 236 T HA 0.136 4.486 4.350 0.000 0.000 0.249 236 T C 0.550 175.217 174.700 -0.054 0.000 1.096 236 T CA -0.215 61.828 62.100 -0.094 0.000 1.012 236 T CB -0.249 68.579 68.868 -0.067 0.000 0.977 236 T HN 0.409 nan 8.240 nan 0.000 0.527 237 E N 0.653 120.822 120.200 -0.052 0.000 2.320 237 E HA -0.219 4.131 4.350 0.000 0.000 0.234 237 E C 0.316 176.906 176.600 -0.017 0.000 1.183 237 E CA 0.320 56.703 56.400 -0.028 0.000 0.713 237 E CB -2.083 27.605 29.700 -0.020 0.000 1.226 237 E HN 0.566 nan 8.360 nan 0.000 0.382 238 S N -2.344 113.345 115.700 -0.017 0.000 2.857 238 S HA -0.306 4.164 4.470 0.000 0.000 0.268 238 S C 1.281 175.880 174.600 -0.002 0.000 1.297 238 S CA 1.812 60.009 58.200 -0.006 0.000 1.280 238 S CB -0.669 62.530 63.200 -0.002 0.000 1.562 238 S HN 0.536 nan 8.310 nan 0.000 0.661 239 K N 1.573 121.969 120.400 -0.007 0.000 2.148 239 K HA 0.192 4.512 4.320 0.000 0.000 0.204 239 K C 1.172 177.774 176.600 0.003 0.000 1.050 239 K CA 1.351 57.636 56.287 -0.003 0.000 0.942 239 K CB -0.337 32.158 32.500 -0.008 0.000 0.724 239 K HN 0.827 nan 8.250 nan 0.000 0.446 240 G N 0.199 108.998 108.800 -0.001 0.000 2.710 240 G HA2 -0.212 3.749 3.960 0.000 0.000 0.668 240 G HA3 -0.212 3.749 3.960 0.000 0.000 0.668 240 G C -0.528 174.371 174.900 -0.001 0.000 1.320 240 G CA -0.356 44.750 45.100 0.010 0.000 0.860 240 G HN 0.452 nan 8.290 nan 0.000 0.538 241 V N -2.426 117.491 119.914 0.006 0.000 2.617 241 V HA 0.705 4.825 4.120 0.000 0.000 0.298 241 V C 0.891 176.976 176.094 -0.016 0.000 1.048 241 V CA 0.269 62.563 62.300 -0.010 0.000 0.964 241 V CB 1.912 33.727 31.823 -0.013 0.000 1.004 241 V HN 0.723 nan 8.190 nan 0.000 0.466 242 D N 2.263 122.648 120.400 -0.026 0.000 2.347 242 D HA 0.317 4.957 4.640 0.000 0.000 0.213 242 D C 0.644 176.914 176.300 -0.049 0.000 0.985 242 D CA 1.523 55.504 54.000 -0.032 0.000 0.879 242 D CB 1.006 41.789 40.800 -0.028 0.000 0.919 242 D HN 0.918 nan 8.370 nan 0.000 0.526 243 A N 0.273 123.056 122.820 -0.061 0.000 2.589 243 A HA 0.517 4.838 4.320 0.000 0.000 0.296 243 A C -1.274 176.232 177.584 -0.130 0.000 1.062 243 A CA -0.576 51.404 52.037 -0.094 0.000 0.686 243 A CB 1.812 20.756 19.000 -0.092 0.000 1.282 243 A HN -0.084 nan 8.150 nan 0.000 0.404 244 V N 2.078 121.858 119.914 -0.223 0.000 2.588 244 V HA 0.515 4.635 4.120 0.000 0.000 0.304 244 V C -0.613 175.226 176.094 -0.425 0.000 1.042 244 V CA -0.251 61.840 62.300 -0.349 0.000 0.877 244 V CB 1.709 33.199 31.823 -0.554 0.000 0.996 244 V HN 0.718 nan 8.190 nan 0.000 0.425 245 I N 3.531 123.911 120.570 -0.316 0.000 2.354 245 I HA 0.361 4.531 4.170 0.000 0.000 0.286 245 I C -0.726 175.247 176.117 -0.239 0.000 1.007 245 I CA -0.197 60.956 61.300 -0.245 0.000 1.167 245 I CB 1.508 39.420 38.000 -0.147 0.000 1.320 245 I HN 0.534 nan 8.210 nan 0.000 0.458 246 D N 8.333 128.602 120.400 -0.218 0.000 2.467 246 D HA 0.322 4.962 4.640 0.000 0.000 0.220 246 D C -0.537 175.797 176.300 0.057 0.000 1.103 246 D CA -0.293 53.663 54.000 -0.073 0.000 0.886 246 D CB 0.707 41.545 40.800 0.063 0.000 1.025 246 D HN 0.324 nan 8.370 nan 0.000 0.514 247 L N 3.740 124.964 121.223 0.001 0.000 2.313 247 L HA 0.255 4.596 4.340 0.000 0.000 0.282 247 L C 0.640 177.504 176.870 -0.010 0.000 1.092 247 L CA -0.647 54.195 54.840 0.003 0.000 0.831 247 L CB 0.374 42.414 42.059 -0.031 0.000 1.159 247 L HN 0.324 nan 8.230 nan 0.000 0.442 248 N N 2.436 121.108 118.700 -0.047 0.000 2.671 248 N HA -0.246 4.495 4.740 0.000 0.000 0.261 248 N C -0.489 174.916 175.510 -0.175 0.000 1.053 248 N CA 0.657 53.602 53.050 -0.175 0.000 0.732 248 N CB -1.208 37.200 38.487 -0.132 0.000 0.887 248 N HN 0.625 nan 8.380 nan 0.000 0.546 249 Y N -0.499 119.874 120.300 0.122 0.000 2.546 249 Y HA 0.386 4.936 4.550 0.000 0.000 0.351 249 Y C 1.092 177.107 175.900 0.192 0.000 1.266 249 Y CA -0.513 57.691 58.100 0.172 0.000 1.487 249 Y CB 0.378 38.976 38.460 0.230 0.000 1.365 249 Y HN 0.315 nan 8.280 nan 0.000 0.642 250 S N -0.589 115.338 115.700 0.378 0.000 2.720 250 S HA 0.304 4.774 4.470 0.000 0.000 0.287 250 S C 0.484 175.365 174.600 0.469 0.000 1.168 250 S CA -0.401 58.011 58.200 0.353 0.000 0.832 250 S CB 1.581 64.775 63.200 -0.010 0.000 1.166 250 S HN 0.818 nan 8.310 nan 0.000 0.493 251 E N 0.786 121.274 120.200 0.479 0.000 2.160 251 E HA -0.124 4.227 4.350 0.000 0.000 0.195 251 E C 1.588 178.328 176.600 0.233 0.000 0.991 251 E CA 1.599 58.196 56.400 0.327 0.000 0.810 251 E CB -0.168 29.712 29.700 0.300 0.000 0.742 251 E HN 0.628 nan 8.360 nan 0.000 0.466 252 K N -0.479 120.042 120.400 0.200 0.000 2.001 252 K HA -0.120 4.201 4.320 0.000 0.000 0.208 252 K C 2.480 179.181 176.600 0.168 0.000 1.048 252 K CA 1.843 58.215 56.287 0.142 0.000 0.932 252 K CB -0.483 32.081 32.500 0.106 0.000 0.715 252 K HN 0.299 nan 8.250 nan 0.000 0.437 253 T N 0.651 115.362 114.554 0.262 0.000 2.746 253 T HA -0.119 4.231 4.350 0.000 0.000 0.267 253 T C 2.005 176.937 174.700 0.387 0.000 1.039 253 T CA 1.066 63.419 62.100 0.421 0.000 1.142 253 T CB -0.523 68.634 68.868 0.482 0.000 0.866 253 T HN 0.082 nan 8.240 nan 0.000 0.444 254 L N 1.937 123.337 121.223 0.295 0.000 2.201 254 L HA 0.001 4.341 4.340 0.000 0.000 0.212 254 L C 3.062 179.979 176.870 0.079 0.000 1.105 254 L CA 1.338 56.263 54.840 0.143 0.000 0.775 254 L CB -0.683 41.414 42.059 0.063 0.000 0.913 254 L HN 0.514 nan 8.230 nan 0.000 0.440 255 S N -1.803 113.967 115.700 0.116 0.000 2.527 255 S HA 0.020 4.490 4.470 0.000 0.000 0.222 255 S C 1.553 176.185 174.600 0.053 0.000 0.985 255 S CA 0.218 58.479 58.200 0.102 0.000 0.921 255 S CB 0.140 63.398 63.200 0.096 0.000 0.772 255 S HN 0.153 nan 8.310 nan 0.000 0.529 256 V N -0.132 119.774 119.914 -0.015 0.000 2.735 256 V HA 0.159 4.279 4.120 0.000 0.000 0.234 256 V C 1.813 177.817 176.094 -0.150 0.000 1.121 256 V CA 0.614 62.806 62.300 -0.180 0.000 1.160 256 V CB -0.909 30.616 31.823 -0.495 0.000 0.908 256 V HN 0.387 nan 8.190 nan 0.000 0.495 257 Y N 0.605 121.022 120.300 0.194 0.000 2.403 257 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 257 Y C -0.320 175.751 175.900 0.284 0.000 1.143 257 Y CA 0.768 59.023 58.100 0.260 0.000 1.257 257 Y CB -2.021 36.643 38.460 0.340 0.000 0.984 257 Y HN 0.385 nan 8.280 nan 0.000 0.550 258 P HA -0.155 nan 4.420 nan 0.000 0.222 258 P C 0.930 178.312 177.300 0.137 0.000 1.147 258 P CA 1.688 64.778 63.100 -0.017 0.000 0.790 258 P CB -0.019 31.440 31.700 -0.402 0.000 0.780 259 K N -0.781 119.743 120.400 0.206 0.000 2.439 259 K HA 0.059 4.379 4.320 0.000 0.000 0.197 259 K C 1.744 178.433 176.600 0.148 0.000 1.041 259 K CA 0.954 57.363 56.287 0.202 0.000 0.970 259 K CB -0.231 32.352 32.500 0.138 0.000 0.773 259 K HN 0.090 nan 8.250 nan 0.000 0.479 260 A N 0.945 123.864 122.820 0.164 0.000 2.218 260 A HA 0.123 4.443 4.320 0.000 0.000 0.209 260 A C 0.722 178.370 177.584 0.106 0.000 1.168 260 A CA -0.095 52.026 52.037 0.140 0.000 0.804 260 A CB -0.083 19.037 19.000 0.200 0.000 0.834 260 A HN 0.099 nan 8.150 nan 0.000 0.482 261 L N 0.804 122.090 121.223 0.106 0.000 2.453 261 L HA 0.341 4.681 4.340 0.000 0.000 0.272 261 L C 0.956 177.848 176.870 0.038 0.000 1.182 261 L CA -0.460 54.413 54.840 0.054 0.000 0.858 261 L CB 0.715 42.780 42.059 0.010 0.000 1.120 261 L HN 0.314 nan 8.230 nan 0.000 0.474 262 A N 4.392 127.222 122.820 0.016 0.000 2.280 262 A HA 0.331 4.652 4.320 0.000 0.000 0.268 262 A C 0.050 177.638 177.584 0.006 0.000 1.111 262 A CA -0.540 51.504 52.037 0.011 0.000 0.814 262 A CB 0.266 19.267 19.000 0.001 0.000 1.093 262 A HN 0.712 nan 8.150 nan 0.000 0.498 263 K N 0.412 120.817 120.400 0.009 0.000 2.436 263 K HA 0.137 4.458 4.320 0.000 0.000 0.275 263 K C 0.024 176.621 176.600 -0.006 0.000 0.999 263 K CA 0.543 56.834 56.287 0.007 0.000 0.980 263 K CB 0.160 32.666 32.500 0.010 0.000 0.919 263 K HN 0.702 nan 8.250 nan 0.000 0.484 264 Q N -1.205 118.588 119.800 -0.012 0.000 2.362 264 Q HA -0.171 4.170 4.340 0.000 0.000 0.220 264 Q C 0.394 176.369 176.000 -0.040 0.000 0.713 264 Q CA 0.719 56.508 55.803 -0.022 0.000 1.345 264 Q CB -1.741 26.989 28.738 -0.014 0.000 1.570 264 Q HN 0.918 nan 8.270 nan 0.000 0.701 265 G N 1.148 109.919 108.800 -0.048 0.000 2.491 265 G HA2 0.263 4.223 3.960 0.000 0.000 0.238 265 G HA3 0.263 4.223 3.960 0.000 0.000 0.238 265 G C -0.285 174.552 174.900 -0.105 0.000 1.277 265 G CA -0.169 44.893 45.100 -0.063 0.000 0.851 265 G HN 0.030 nan 8.290 nan 0.000 0.573 266 K N 0.797 121.139 120.400 -0.096 0.000 2.274 266 K HA 0.214 4.534 4.320 0.000 0.000 0.262 266 K C -1.534 174.998 176.600 -0.113 0.000 0.961 266 K CA -0.651 55.569 56.287 -0.112 0.000 0.833 266 K CB 2.205 34.660 32.500 -0.075 0.000 1.102 266 K HN 0.534 nan 8.250 nan 0.000 0.436 267 Y N 3.117 123.243 120.300 -0.290 0.000 2.434 267 Y HA 0.198 4.749 4.550 0.000 0.000 0.341 267 Y C -0.689 175.165 175.900 -0.076 0.000 0.965 267 Y CA -0.752 57.220 58.100 -0.214 0.000 1.205 267 Y CB 0.747 38.972 38.460 -0.391 0.000 1.121 267 Y HN 0.228 nan 8.280 nan 0.000 0.507 268 V N 8.007 127.823 119.914 -0.164 0.000 2.385 268 V HA 0.261 4.381 4.120 0.000 0.000 0.269 268 V C -0.002 176.081 176.094 -0.019 0.000 1.043 268 V CA -0.348 61.923 62.300 -0.048 0.000 0.906 268 V CB 0.673 32.450 31.823 -0.076 0.000 0.995 268 V HN 0.766 nan 8.190 nan 0.000 0.467 269 M N 5.420 125.094 119.600 0.123 0.000 2.238 269 M HA 0.607 5.087 4.480 0.000 0.000 0.350 269 M C -0.903 175.522 176.300 0.208 0.000 1.138 269 M CA -0.412 55.003 55.300 0.192 0.000 1.040 269 M CB 1.925 34.586 32.600 0.102 0.000 1.639 269 M HN 0.375 nan 8.290 nan 0.000 0.451 270 V N 2.240 122.330 119.914 0.295 0.000 2.709 270 V HA 0.990 5.111 4.120 0.000 0.000 0.308 270 V C 0.199 176.432 176.094 0.231 0.000 1.062 270 V CA -0.367 62.054 62.300 0.203 0.000 0.901 270 V CB 1.602 33.473 31.823 0.080 0.000 1.003 270 V HN 1.099 nan 8.190 nan 0.000 0.425 271 G N 3.086 111.980 108.800 0.157 0.000 2.353 271 G HA2 0.049 4.009 3.960 0.000 0.000 0.615 271 G HA3 0.049 4.009 3.960 0.000 0.000 0.615 271 G C -0.890 174.057 174.900 0.078 0.000 1.280 271 G CA -0.488 44.613 45.100 0.002 0.000 1.000 271 G HN 0.750 nan 8.290 nan 0.000 0.516 272 L N -0.222 120.995 121.223 -0.011 0.000 3.358 272 L HA 0.383 4.723 4.340 0.000 0.000 0.301 272 L C 0.545 177.496 176.870 0.134 0.000 1.276 272 L CA -0.368 54.521 54.840 0.081 0.000 1.028 272 L CB 0.423 42.462 42.059 -0.034 0.000 1.421 272 L HN 0.460 nan 8.230 nan 0.000 0.604 273 F N 1.532 121.394 119.950 -0.146 0.000 2.553 273 F HA 0.353 4.880 4.527 0.000 0.000 0.356 273 F C 1.378 177.248 175.800 0.117 0.000 1.142 273 F CA -0.628 57.344 58.000 -0.047 0.000 1.322 273 F CB 0.958 39.859 39.000 -0.165 0.000 1.126 273 F HN -0.017 nan 8.300 nan 0.000 0.599 274 G N 4.809 113.036 108.800 -0.955 0.000 2.778 274 G HA2 0.485 4.445 3.960 0.000 0.000 0.287 274 G HA3 0.485 4.445 3.960 0.000 0.000 0.287 274 G C -0.746 173.654 174.900 -0.833 0.000 0.747 274 G CA 0.271 44.914 45.100 -0.762 0.000 1.961 274 G HN 0.905 nan 8.290 nan 0.000 0.539 275 A N 2.383 125.031 122.820 -0.287 0.000 2.539 275 A HA 0.733 5.053 4.320 0.000 0.000 0.296 275 A C -0.906 176.629 177.584 -0.082 0.000 1.073 275 A CA -0.837 51.164 52.037 -0.061 0.000 0.700 275 A CB 1.815 20.996 19.000 0.301 0.000 1.296 275 A HN 0.393 nan 8.150 nan 0.000 0.405 276 D N 0.836 121.134 120.400 -0.169 0.000 2.198 276 D HA 0.432 5.072 4.640 0.000 0.000 0.247 276 D C -0.829 175.142 176.300 -0.547 0.000 1.010 276 D CA -0.228 53.549 54.000 -0.371 0.000 0.880 276 D CB 2.257 42.773 40.800 -0.475 0.000 1.209 276 D HN 0.380 nan 8.370 nan 0.000 0.451 277 L N 3.251 124.174 121.223 -0.501 0.000 2.290 277 L HA 0.187 4.527 4.340 0.000 0.000 0.284 277 L C -0.829 175.740 176.870 -0.501 0.000 1.078 277 L CA 0.034 54.580 54.840 -0.489 0.000 0.815 277 L CB 0.259 42.012 42.059 -0.509 0.000 1.162 277 L HN 0.278 nan 8.230 nan 0.000 0.435 278 H N 5.778 124.773 119.070 -0.126 0.000 2.727 278 H HA 0.409 4.965 4.556 0.000 0.000 0.330 278 H C -1.608 173.753 175.328 0.055 0.000 0.986 278 H CA -0.389 55.631 56.048 -0.046 0.000 1.251 278 H CB 1.271 31.023 29.762 -0.017 0.000 1.493 278 H HN 0.619 nan 8.280 nan 0.000 0.515 279 Y N 1.199 121.478 120.300 -0.035 0.000 2.482 279 Y HA 0.096 4.647 4.550 0.000 0.000 0.334 279 Y C -0.443 175.497 175.900 0.066 0.000 1.091 279 Y CA -0.810 57.283 58.100 -0.012 0.000 1.027 279 Y CB 1.080 39.464 38.460 -0.126 0.000 1.306 279 Y HN 0.650 nan 8.280 nan 0.000 0.446 280 H N 4.031 122.877 119.070 -0.373 0.000 3.091 280 H HA 0.332 4.888 4.556 0.000 0.000 0.289 280 H C 0.890 176.175 175.328 -0.073 0.000 0.995 280 H CA 0.804 56.723 56.048 -0.215 0.000 1.461 280 H CB 1.242 30.837 29.762 -0.279 0.000 1.510 280 H HN 0.826 nan 8.280 nan 0.000 0.546 281 A N 7.048 129.709 122.820 -0.265 0.000 1.940 281 A HA -0.099 4.222 4.320 0.000 0.000 0.219 281 A C -0.388 177.097 177.584 -0.165 0.000 1.176 281 A CA 1.228 53.179 52.037 -0.144 0.000 0.631 281 A CB -1.129 17.795 19.000 -0.127 0.000 0.814 281 A HN 0.646 nan 8.150 nan 0.000 0.446 282 P HA -0.103 nan 4.420 nan 0.000 0.220 282 P C 1.308 178.585 177.300 -0.037 0.000 1.148 282 P CA 0.723 63.717 63.100 -0.177 0.000 0.803 282 P CB -0.100 31.473 31.700 -0.212 0.000 0.782 283 L N -1.584 119.637 121.223 -0.004 0.000 2.141 283 L HA -0.120 4.221 4.340 0.000 0.000 0.209 283 L C 2.296 179.272 176.870 0.177 0.000 1.094 283 L CA 1.205 56.109 54.840 0.106 0.000 0.763 283 L CB -0.716 41.398 42.059 0.092 0.000 0.908 283 L HN -0.027 nan 8.230 nan 0.000 0.437 284 I N -0.066 120.625 120.570 0.202 0.000 2.252 284 I HA -0.244 3.926 4.170 0.000 0.000 0.245 284 I C 2.765 178.943 176.117 0.102 0.000 1.102 284 I CA 1.899 63.323 61.300 0.207 0.000 1.385 284 I CB -0.584 37.564 38.000 0.248 0.000 1.064 284 I HN 0.412 nan 8.210 nan 0.000 0.414 285 T N -0.368 114.224 114.554 0.062 0.000 2.812 285 T HA -0.050 4.300 4.350 0.000 0.000 0.264 285 T C 1.931 176.651 174.700 0.033 0.000 1.042 285 T CA 0.698 62.819 62.100 0.036 0.000 1.140 285 T CB -0.756 68.121 68.868 0.015 0.000 0.870 285 T HN 0.209 nan 8.240 nan 0.000 0.445 286 L N 1.032 122.276 121.223 0.034 0.000 2.079 286 L HA -0.034 4.307 4.340 0.000 0.000 0.210 286 L C 2.585 179.476 176.870 0.036 0.000 1.081 286 L CA 1.301 56.161 54.840 0.032 0.000 0.752 286 L CB -0.370 41.711 42.059 0.036 0.000 0.896 286 L HN 0.303 nan 8.230 nan 0.000 0.433 287 S N -1.672 114.057 115.700 0.049 0.000 2.540 287 S HA 0.058 4.529 4.470 0.000 0.000 0.218 287 S C 0.299 174.914 174.600 0.024 0.000 0.977 287 S CA -0.260 57.964 58.200 0.041 0.000 0.918 287 S CB 0.177 63.412 63.200 0.058 0.000 0.806 287 S HN 0.334 nan 8.310 nan 0.000 0.496 288 E N 1.436 121.651 120.200 0.026 0.000 2.440 288 E HA -0.219 4.131 4.350 0.000 0.000 0.246 288 E C 0.130 176.725 176.600 -0.008 0.000 1.165 288 E CA 0.449 56.858 56.400 0.014 0.000 0.726 288 E CB -1.693 28.012 29.700 0.008 0.000 1.271 288 E HN 0.748 nan 8.360 nan 0.000 0.397 289 I N -2.363 118.197 120.570 -0.016 0.000 2.945 289 I HA 0.233 4.403 4.170 0.000 0.000 0.292 289 I C 0.298 176.338 176.117 -0.128 0.000 1.093 289 I CA -0.430 60.809 61.300 -0.102 0.000 1.336 289 I CB 0.683 38.575 38.000 -0.180 0.000 1.435 289 I HN -0.054 nan 8.210 nan 0.000 0.593 290 Q N 3.036 122.702 119.800 -0.224 0.000 2.356 290 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 290 Q C -1.799 173.997 176.000 -0.339 0.000 1.058 290 Q CA -0.522 55.187 55.803 -0.157 0.000 0.802 290 Q CB 2.794 31.492 28.738 -0.065 0.000 1.303 290 Q HN 0.564 nan 8.270 nan 0.000 0.444 291 F N 1.687 121.639 119.950 0.003 0.000 2.427 291 F HA 0.494 5.022 4.527 0.001 0.000 0.346 291 F C 0.001 175.815 175.800 0.025 0.000 1.120 291 F CA -0.867 57.142 58.000 0.014 0.000 1.033 291 F CB 1.645 40.606 39.000 -0.065 0.000 1.126 291 F HN 0.241 nan 8.300 nan 0.000 0.462 292 V N 0.877 120.902 119.914 0.184 0.000 2.686 292 V HA 0.968 5.089 4.120 0.000 0.000 0.306 292 V C -0.265 175.894 176.094 0.109 0.000 1.065 292 V CA -0.730 61.639 62.300 0.116 0.000 0.894 292 V CB 1.194 33.057 31.823 0.066 0.000 1.004 292 V HN 0.831 nan 8.190 nan 0.000 0.424 293 G N 1.916 110.769 108.800 0.089 0.000 2.425 293 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 293 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 293 G C -0.546 174.403 174.900 0.082 0.000 1.159 293 G CA -0.266 44.883 45.100 0.083 0.000 0.865 293 G HN 1.321 nan 8.290 nan 0.000 0.515 294 S N -0.180 115.570 115.700 0.084 0.000 2.548 294 S HA 0.662 5.132 4.470 0.000 0.000 0.276 294 S C -1.598 173.036 174.600 0.058 0.000 1.129 294 S CA -0.549 57.695 58.200 0.073 0.000 0.931 294 S CB 1.436 64.665 63.200 0.049 0.000 1.068 294 S HN 0.637 nan 8.310 nan 0.000 0.480 295 L N 6.003 127.256 121.223 0.049 0.000 2.455 295 L HA 0.663 5.003 4.340 0.000 0.000 0.264 295 L C 0.521 177.304 176.870 -0.145 0.000 0.968 295 L CA 0.182 55.005 54.840 -0.029 0.000 0.827 295 L CB 1.627 43.711 42.059 0.041 0.000 1.317 295 L HN 1.031 nan 8.230 nan 0.000 0.407 296 V N 1.928 121.606 119.914 -0.393 0.000 0.691 296 V HA -0.012 4.109 4.120 0.000 0.000 0.092 296 V C 0.302 176.121 176.094 -0.458 0.000 0.774 296 V CA 0.735 62.627 62.300 -0.679 0.000 3.098 296 V CB -2.059 28.718 31.823 -1.745 0.000 0.184 296 V HN 1.998 nan 8.190 nan 0.000 0.074 297 G N -0.349 108.087 108.800 -0.607 0.000 2.451 297 G HA2 0.687 4.647 3.960 0.000 0.000 0.292 297 G HA3 0.687 4.647 3.960 0.000 0.000 0.292 297 G C -1.169 173.368 174.900 -0.605 0.000 1.427 297 G CA -0.223 44.504 45.100 -0.623 0.000 0.792 297 G HN 1.999 nan 8.290 nan 0.000 0.498 298 N N -0.848 117.605 118.700 -0.412 0.000 2.538 298 N HA 0.276 5.016 4.740 0.000 0.000 0.292 298 N C 1.040 176.608 175.510 0.097 0.000 1.262 298 N CA -0.627 52.405 53.050 -0.030 0.000 0.976 298 N CB 0.606 39.169 38.487 0.127 0.000 1.161 298 N HN 0.361 nan 8.380 nan 0.000 0.598 299 Q N -0.571 119.323 119.800 0.156 0.000 2.181 299 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 299 Q C 1.566 177.657 176.000 0.152 0.000 0.980 299 Q CA 1.474 57.380 55.803 0.171 0.000 0.862 299 Q CB -0.435 28.366 28.738 0.105 0.000 0.905 299 Q HN 0.764 nan 8.270 nan 0.000 0.429 300 S N 0.560 116.320 115.700 0.100 0.000 2.387 300 S HA -0.116 4.354 4.470 0.000 0.000 0.226 300 S C 1.312 175.912 174.600 0.001 0.000 1.026 300 S CA 0.945 59.186 58.200 0.068 0.000 0.972 300 S CB 0.066 63.315 63.200 0.082 0.000 0.814 300 S HN 0.246 nan 8.310 nan 0.000 0.477 301 D N 0.479 120.884 120.400 0.008 0.000 2.117 301 D HA -0.067 4.573 4.640 0.000 0.000 0.197 301 D C 1.539 177.642 176.300 -0.329 0.000 0.987 301 D CA 0.891 54.802 54.000 -0.148 0.000 0.829 301 D CB -0.469 40.347 40.800 0.027 0.000 0.961 301 D HN 0.480 nan 8.370 nan 0.000 0.460 302 F N 1.432 121.255 119.950 -0.211 0.000 2.102 302 F HA -0.143 4.384 4.527 0.001 0.000 0.298 302 F C 2.123 177.768 175.800 -0.259 0.000 1.105 302 F CA 0.670 58.563 58.000 -0.178 0.000 1.239 302 F CB -0.434 38.553 39.000 -0.021 0.000 0.991 302 F HN -0.122 nan 8.300 nan 0.000 0.474 303 L N 0.599 121.736 121.223 -0.144 0.000 2.042 303 L HA -0.038 4.302 4.340 0.000 0.000 0.210 303 L C 2.459 179.097 176.870 -0.386 0.000 1.076 303 L CA 2.282 56.992 54.840 -0.218 0.000 0.749 303 L CB -1.556 40.512 42.059 0.015 0.000 0.893 303 L HN 0.220 nan 8.230 nan 0.000 0.432 304 G N -0.660 107.861 108.800 -0.465 0.000 2.404 304 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 304 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 304 G C 1.583 176.121 174.900 -0.603 0.000 1.174 304 G CA 0.895 45.675 45.100 -0.533 0.000 0.780 304 G HN 0.416 nan 8.290 nan 0.000 0.537 305 I N 0.603 120.662 120.570 -0.851 0.000 2.252 305 I HA -0.040 4.130 4.170 0.000 0.000 0.245 305 I C 2.512 178.370 176.117 -0.433 0.000 1.102 305 I CA 0.977 62.000 61.300 -0.461 0.000 1.385 305 I CB -0.171 37.628 38.000 -0.334 0.000 1.064 305 I HN 0.034 nan 8.210 nan 0.000 0.414 306 M N -0.067 119.116 119.600 -0.696 0.000 2.117 306 M HA -0.172 4.308 4.480 0.000 0.000 0.262 306 M C 2.422 178.344 176.300 -0.630 0.000 1.065 306 M CA 1.549 56.336 55.300 -0.854 0.000 1.114 306 M CB -1.430 30.177 32.600 -1.655 0.000 1.361 306 M HN 0.243 nan 8.290 nan 0.000 0.408 307 R N 0.089 120.286 120.500 -0.506 0.000 2.083 307 R HA -0.122 4.218 4.340 0.000 0.000 0.237 307 R C 2.328 178.553 176.300 -0.126 0.000 1.137 307 R CA 1.301 57.276 56.100 -0.209 0.000 0.951 307 R CB -0.615 29.623 30.300 -0.104 0.000 0.851 307 R HN 0.347 nan 8.270 nan 0.000 0.434 308 L N -0.045 121.109 121.223 -0.116 0.000 2.012 308 L HA -0.215 4.126 4.340 0.000 0.000 0.210 308 L C 2.713 179.546 176.870 -0.061 0.000 1.073 308 L CA 1.490 56.301 54.840 -0.049 0.000 0.748 308 L CB -0.619 41.441 42.059 0.002 0.000 0.891 308 L HN 0.285 nan 8.230 nan 0.000 0.431 309 A N -0.703 122.055 122.820 -0.104 0.000 1.873 309 A HA -0.170 4.151 4.320 0.000 0.000 0.215 309 A C 2.180 179.725 177.584 -0.065 0.000 1.186 309 A CA 1.259 53.245 52.037 -0.084 0.000 0.616 309 A CB -0.378 18.553 19.000 -0.114 0.000 0.823 309 A HN 0.325 nan 8.150 nan 0.000 0.442 310 E N -0.169 119.982 120.200 -0.081 0.000 2.265 310 E HA -0.089 4.261 4.350 0.000 0.000 0.196 310 E C 1.827 178.423 176.600 -0.006 0.000 0.996 310 E CA 1.011 57.398 56.400 -0.022 0.000 0.832 310 E CB -0.244 29.472 29.700 0.026 0.000 0.756 310 E HN 0.572 nan 8.360 nan 0.000 0.491 311 A N -0.371 122.439 122.820 -0.017 0.000 2.275 311 A HA 0.333 4.653 4.320 0.000 0.000 0.212 311 A C 1.625 179.204 177.584 -0.008 0.000 1.201 311 A CA 0.821 52.855 52.037 -0.006 0.000 0.843 311 A CB -0.007 18.990 19.000 -0.005 0.000 0.873 311 A HN 0.225 nan 8.150 nan 0.000 0.492 312 G N 0.028 108.820 108.800 -0.013 0.000 2.155 312 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 312 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 312 G C 0.894 175.787 174.900 -0.011 0.000 0.983 312 G CA 0.933 46.027 45.100 -0.011 0.000 0.676 312 G HN 0.556 nan 8.290 nan 0.000 0.528 313 K N -0.668 119.725 120.400 -0.011 0.000 2.366 313 K HA 0.307 4.627 4.320 0.000 0.000 0.198 313 K C 1.177 177.773 176.600 -0.007 0.000 1.044 313 K CA 1.263 57.546 56.287 -0.007 0.000 0.973 313 K CB 0.331 32.829 32.500 -0.003 0.000 0.767 313 K HN 0.881 nan 8.250 nan 0.000 0.475 314 V N -1.568 118.340 119.914 -0.010 0.000 3.007 314 V HA 0.427 4.547 4.120 0.000 0.000 0.311 314 V C -1.207 174.879 176.094 -0.013 0.000 1.120 314 V CA -1.357 60.938 62.300 -0.009 0.000 0.980 314 V CB 2.060 33.882 31.823 -0.001 0.000 1.033 314 V HN -0.075 nan 8.190 nan 0.000 0.429 315 K N 2.593 122.986 120.400 -0.011 0.000 2.098 315 K HA 0.643 4.963 4.320 0.000 0.000 0.258 315 K C -2.674 173.919 176.600 -0.011 0.000 0.973 315 K CA -1.728 54.552 56.287 -0.011 0.000 0.898 315 K CB 1.114 33.608 32.500 -0.010 0.000 1.057 315 K HN 0.538 nan 8.250 nan 0.000 0.447 316 P HA -0.005 nan 4.420 nan 0.000 0.269 316 P C -0.476 176.820 177.300 -0.006 0.000 1.215 316 P CA 0.177 63.272 63.100 -0.009 0.000 0.780 316 P CB 0.462 32.158 31.700 -0.007 0.000 0.898 317 M N 1.381 120.979 119.600 -0.003 0.000 2.245 317 M HA 0.134 4.614 4.480 0.000 0.000 0.330 317 M C 0.512 176.808 176.300 -0.006 0.000 1.098 317 M CA 0.050 55.347 55.300 -0.004 0.000 1.172 317 M CB -0.040 32.560 32.600 -0.000 0.000 1.467 317 M HN 0.203 nan 8.290 nan 0.000 0.454 318 I N 2.322 122.888 120.570 -0.008 0.000 2.587 318 I HA 0.007 4.177 4.170 0.000 0.000 0.284 318 I C 0.583 176.694 176.117 -0.009 0.000 1.134 318 I CA 0.295 61.590 61.300 -0.009 0.000 1.410 318 I CB -0.013 37.981 38.000 -0.010 0.000 1.392 318 I HN 0.709 nan 8.210 nan 0.000 0.545 319 T N 2.770 117.319 114.554 -0.009 0.000 2.916 319 T HA 0.657 5.007 4.350 0.000 0.000 0.292 319 T C -0.580 174.112 174.700 -0.013 0.000 1.064 319 T CA -1.091 61.003 62.100 -0.011 0.000 1.011 319 T CB 2.337 71.200 68.868 -0.009 0.000 1.152 319 T HN 0.358 nan 8.240 nan 0.000 0.510 320 K N 1.886 122.277 120.400 -0.015 0.000 2.604 320 K HA 0.450 4.770 4.320 0.000 0.000 0.247 320 K C -0.269 176.318 176.600 -0.022 0.000 0.956 320 K CA -0.379 55.898 56.287 -0.017 0.000 0.896 320 K CB 0.838 33.327 32.500 -0.017 0.000 1.131 320 K HN 0.964 nan 8.250 nan 0.000 0.440 321 T N 2.003 116.544 114.554 -0.022 0.000 2.907 321 T HA 0.621 4.971 4.350 0.000 0.000 0.298 321 T C 0.427 175.107 174.700 -0.033 0.000 1.017 321 T CA -0.498 61.586 62.100 -0.027 0.000 1.118 321 T CB 0.570 69.423 68.868 -0.024 0.000 0.948 321 T HN 0.574 nan 8.240 nan 0.000 0.531 322 M N 0.946 120.519 119.600 -0.044 0.000 2.779 322 M HA 0.488 4.968 4.480 0.000 0.000 0.277 322 M C -0.531 175.732 176.300 -0.063 0.000 1.284 322 M CA -1.168 54.101 55.300 -0.051 0.000 0.801 322 M CB 2.325 34.889 32.600 -0.060 0.000 1.712 322 M HN 0.477 nan 8.290 nan 0.000 0.453 323 K N 0.580 120.940 120.400 -0.067 0.000 2.123 323 K HA 0.362 4.682 4.320 0.000 0.000 0.248 323 K C 0.441 176.980 176.600 -0.102 0.000 0.969 323 K CA -0.706 55.537 56.287 -0.072 0.000 0.882 323 K CB 1.751 34.218 32.500 -0.055 0.000 1.080 323 K HN 0.463 nan 8.250 nan 0.000 0.441 324 L N 2.167 123.328 121.223 -0.104 0.000 2.051 324 L HA -0.243 4.097 4.340 0.000 0.000 0.214 324 L C 1.531 178.322 176.870 -0.133 0.000 1.076 324 L CA 2.054 56.813 54.840 -0.136 0.000 0.758 324 L CB -0.453 41.552 42.059 -0.090 0.000 0.890 324 L HN 0.625 nan 8.230 nan 0.000 0.433 325 E N 0.151 120.299 120.200 -0.086 0.000 2.209 325 E HA -0.200 4.150 4.350 0.000 0.000 0.196 325 E C 1.844 178.399 176.600 -0.075 0.000 0.993 325 E CA 1.425 57.786 56.400 -0.066 0.000 0.819 325 E CB -0.246 29.428 29.700 -0.044 0.000 0.745 325 E HN 0.649 nan 8.360 nan 0.000 0.477 326 E N -0.239 119.906 120.200 -0.092 0.000 2.445 326 E HA 0.172 4.523 4.350 0.000 0.000 0.189 326 E C 1.541 178.069 176.600 -0.119 0.000 1.069 326 E CA 0.227 56.576 56.400 -0.085 0.000 0.871 326 E CB 0.218 29.875 29.700 -0.071 0.000 0.991 326 E HN 0.237 nan 8.360 nan 0.000 0.481 327 A N 2.212 124.920 122.820 -0.186 0.000 1.869 327 A HA -0.302 4.018 4.320 0.000 0.000 0.218 327 A C 1.960 179.469 177.584 -0.124 0.000 1.203 327 A CA 1.690 53.558 52.037 -0.283 0.000 0.638 327 A CB -0.474 18.276 19.000 -0.417 0.000 0.831 327 A HN 0.240 nan 8.150 nan 0.000 0.450 328 N N -0.645 118.020 118.700 -0.059 0.000 2.149 328 N HA -0.189 4.551 4.740 0.000 0.000 0.188 328 N C 1.817 177.324 175.510 -0.004 0.000 1.019 328 N CA 1.572 54.620 53.050 -0.004 0.000 0.857 328 N CB -0.335 38.157 38.487 0.008 0.000 0.997 328 N HN 0.773 nan 8.380 nan 0.000 0.426 329 E N 0.848 121.034 120.200 -0.023 0.000 2.023 329 E HA -0.155 4.195 4.350 0.000 0.000 0.196 329 E C 1.941 178.533 176.600 -0.014 0.000 1.003 329 E CA 1.285 57.676 56.400 -0.016 0.000 0.809 329 E CB -0.061 29.624 29.700 -0.026 0.000 0.755 329 E HN 0.310 nan 8.360 nan 0.000 0.449 330 A N 1.077 123.876 122.820 -0.035 0.000 1.892 330 A HA -0.215 4.105 4.320 0.000 0.000 0.218 330 A C 2.191 179.774 177.584 -0.001 0.000 1.188 330 A CA 1.716 53.736 52.037 -0.028 0.000 0.631 330 A CB -0.768 18.198 19.000 -0.056 0.000 0.822 330 A HN 0.372 nan 8.150 nan 0.000 0.447 331 I N -0.406 120.174 120.570 0.016 0.000 2.315 331 I HA -0.216 3.954 4.170 0.000 0.000 0.248 331 I C 1.910 178.053 176.117 0.043 0.000 1.117 331 I CA 1.328 62.656 61.300 0.047 0.000 1.404 331 I CB -0.639 37.408 38.000 0.079 0.000 1.071 331 I HN 0.278 nan 8.210 nan 0.000 0.419 332 D N 1.295 121.717 120.400 0.036 0.000 2.106 332 D HA -0.189 4.451 4.640 0.000 0.000 0.191 332 D C 1.872 178.197 176.300 0.043 0.000 0.997 332 D CA 1.281 55.307 54.000 0.044 0.000 0.834 332 D CB -0.533 40.288 40.800 0.035 0.000 0.956 332 D HN 0.332 nan 8.370 nan 0.000 0.448 333 N N 0.715 119.429 118.700 0.024 0.000 2.091 333 N HA -0.160 4.580 4.740 0.000 0.000 0.193 333 N C 2.186 177.693 175.510 -0.006 0.000 1.021 333 N CA 0.682 53.741 53.050 0.015 0.000 0.862 333 N CB -0.467 38.020 38.487 -0.001 0.000 1.018 333 N HN 0.284 nan 8.380 nan 0.000 0.429 334 L N 1.396 122.605 121.223 -0.023 0.000 2.093 334 L HA -0.101 4.239 4.340 0.000 0.000 0.208 334 L C 2.309 179.123 176.870 -0.093 0.000 1.085 334 L CA 0.973 55.757 54.840 -0.094 0.000 0.755 334 L CB -0.320 41.736 42.059 -0.005 0.000 0.904 334 L HN 0.166 nan 8.230 nan 0.000 0.435 335 E N 0.309 120.541 120.200 0.055 0.000 2.051 335 E HA -0.176 4.175 4.350 0.000 0.000 0.192 335 E C 1.126 177.892 176.600 0.275 0.000 0.991 335 E CA 1.090 57.587 56.400 0.162 0.000 0.799 335 E CB -0.093 29.689 29.700 0.137 0.000 0.748 335 E HN 0.509 nan 8.360 nan 0.000 0.449 336 N N 0.406 119.227 118.700 0.201 0.000 2.362 336 N HA -0.005 4.735 4.740 0.000 0.000 0.204 336 N C -0.402 175.307 175.510 0.332 0.000 1.166 336 N CA 0.139 53.333 53.050 0.241 0.000 0.831 336 N CB 0.075 38.641 38.487 0.133 0.000 1.008 336 N HN 0.069 nan 8.380 nan 0.000 0.472 337 F N -0.027 119.943 119.950 0.032 0.000 3.082 337 F HA -0.310 4.217 4.527 0.000 0.000 0.272 337 F C 1.669 177.466 175.800 -0.004 0.000 0.936 337 F CA 1.111 59.110 58.000 -0.003 0.000 0.920 337 F CB -2.149 36.837 39.000 -0.023 0.000 0.901 337 F HN 0.250 nan 8.300 nan 0.000 0.695 338 K N -0.470 119.995 120.400 0.108 0.000 2.387 338 K HA 0.730 5.050 4.320 0.000 0.000 0.198 338 K C 0.771 177.386 176.600 0.024 0.000 1.022 338 K CA 0.662 56.989 56.287 0.067 0.000 1.128 338 K CB -0.067 32.468 32.500 0.059 0.000 0.853 338 K HN 0.558 nan 8.250 nan 0.000 0.523 339 A N 0.729 123.545 122.820 -0.007 0.000 2.279 339 A HA 0.654 4.975 4.320 0.000 0.000 0.306 339 A C 0.243 177.811 177.584 -0.027 0.000 1.300 339 A CA 0.062 52.084 52.037 -0.026 0.000 0.925 339 A CB -0.610 18.359 19.000 -0.051 0.000 1.152 339 A HN 1.117 nan 8.150 nan 0.000 0.544 340 I N 1.741 122.303 120.570 -0.014 0.000 2.307 340 I HA 0.752 4.923 4.170 0.000 0.000 0.289 340 I C 0.798 176.905 176.117 -0.017 0.000 1.021 340 I CA 0.174 61.467 61.300 -0.012 0.000 1.224 340 I CB 0.053 nan 38.000 nan 0.000 1.376 340 I HN 2.187 nan 8.210 nan 0.000 0.470 341 G N 3.539 112.326 108.800 -0.022 0.000 2.692 341 G HA2 0.249 4.209 3.960 0.000 0.000 0.686 341 G HA3 0.249 4.209 3.960 0.000 0.000 0.686 341 G C -0.292 174.594 174.900 -0.023 0.000 1.243 341 G CA -0.456 44.632 45.100 -0.020 0.000 0.782 341 G HN 2.070 nan 8.290 nan 0.000 0.625 342 R N 1.194 121.683 120.500 -0.018 0.000 2.351 342 R HA 0.375 4.715 4.340 0.000 0.000 0.318 342 R C 0.867 177.158 176.300 -0.015 0.000 1.055 342 R CA 0.292 56.383 56.100 -0.015 0.000 0.968 342 R CB -0.050 30.246 30.300 -0.007 0.000 0.974 342 R HN 0.582 nan 8.270 nan 0.000 0.439 343 Q N 2.810 122.600 119.800 -0.017 0.000 2.288 343 Q HA 0.319 4.659 4.340 0.000 0.000 0.258 343 Q C -0.750 175.237 176.000 -0.021 0.000 0.957 343 Q CA -0.510 55.279 55.803 -0.022 0.000 0.919 343 Q CB 1.733 30.455 28.738 -0.027 0.000 1.185 343 Q HN 0.314 nan 8.270 nan 0.000 0.408 344 V N 4.713 124.611 119.914 -0.027 0.000 2.407 344 V HA 0.292 4.412 4.120 0.000 0.000 0.291 344 V C -0.197 175.871 176.094 -0.043 0.000 1.018 344 V CA -0.698 61.586 62.300 -0.027 0.000 0.842 344 V CB 1.126 32.938 31.823 -0.018 0.000 0.996 344 V HN 0.663 nan 8.190 nan 0.000 0.426 345 L N 5.742 126.929 121.223 -0.060 0.000 2.380 345 L HA 0.495 4.835 4.340 0.000 0.000 0.273 345 L C -0.302 176.532 176.870 -0.060 0.000 1.138 345 L CA -0.018 54.769 54.840 -0.087 0.000 0.832 345 L CB 0.700 42.664 42.059 -0.159 0.000 1.124 345 L HN 0.492 nan 8.230 nan 0.000 0.454 346 I N 3.945 124.478 120.570 -0.060 0.000 2.495 346 I HA 0.282 4.452 4.170 0.000 0.000 0.277 346 I C -1.985 174.096 176.117 -0.059 0.000 1.045 346 I CA -1.704 59.565 61.300 -0.051 0.000 1.135 346 I CB 1.357 39.333 38.000 -0.040 0.000 1.241 346 I HN 0.399 nan 8.210 nan 0.000 0.469 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 347 P CB 0.000 31.639 31.700 -0.102 0.000 0.726