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 1hm0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNFAIILAAG KGTRMKSDLP KVLHKVAGIS MLEHVFRSVG AIQPEKTVTV DATA SEQUENCE VGHKAELVEE VLAGQTEFVT QSEQLGTGHA VMMTEPILEG LSGHTLVIAG DATA SEQUENCE DTPLITGESL KNLIDFHINH KNVATILTAE TDNPFGYGRI VXXXXXXVLR DATA SEQUENCE IVEQKDATDF EKQIKEINTG TYVFDNERLF EALKNINTNN AQGEYYITDV DATA SEQUENCE IGIFRETGEK VGAYTLKDFD ESLGVNDRVA LATAESVMRR RINHKHMVNG DATA SEQUENCE VSFVNPEATY IDIDVEIAPE VQIEANVILK GQTKIGAETV LTNGTYVVDS DATA SEQUENCE TIGAGAVITN SMIEESSVAD GVTVGPYAHI RPNSSLGAQV HIGNFVEVKG DATA SEQUENCE SSIGENTKAG HLTYIGNCEV GSNVNFGAGT ITVNYDGKNK YKTVIGDNVF DATA SEQUENCE VGSNSTIIAP VELGDNSLVG AGSTITKDVP ADAIAIGRGR QINKDE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.327 174.600 -0.455 0.000 1.055 2 S CA 0.000 58.032 58.200 -0.279 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 3 N N 0.839 119.196 118.700 -0.572 0.000 2.342 3 N HA 0.663 5.403 4.740 -0.000 0.000 0.293 3 N C -1.640 173.487 175.510 -0.639 0.000 1.026 3 N CA 0.013 52.813 53.050 -0.416 0.000 0.857 3 N CB 1.222 39.621 38.487 -0.147 0.000 1.256 3 N HN 0.205 nan 8.380 nan 0.000 0.484 4 F N 0.457 120.469 119.950 0.104 0.000 2.579 4 F HA 0.781 5.308 4.527 -0.000 0.000 0.324 4 F C 0.207 176.058 175.800 0.084 0.000 1.058 4 F CA -1.108 56.944 58.000 0.087 0.000 0.944 4 F CB 1.656 40.719 39.000 0.106 0.000 1.245 4 F HN 0.338 nan 8.300 nan 0.000 0.477 5 A N 2.191 125.167 122.820 0.260 0.000 2.398 5 A HA 0.843 5.163 4.320 -0.000 0.000 0.301 5 A C -1.343 176.330 177.584 0.148 0.000 1.041 5 A CA -0.503 51.636 52.037 0.169 0.000 0.711 5 A CB 0.938 20.007 19.000 0.115 0.000 1.240 5 A HN 0.696 nan 8.150 nan 0.000 0.420 6 I N 3.137 123.788 120.570 0.135 0.000 2.382 6 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 6 I C -0.866 175.306 176.117 0.091 0.000 1.002 6 I CA -0.295 61.068 61.300 0.104 0.000 1.135 6 I CB 1.612 39.670 38.000 0.098 0.000 1.288 6 I HN 0.509 nan 8.210 nan 0.000 0.448 7 I N 7.073 127.691 120.570 0.079 0.000 2.307 7 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 7 I C -0.180 175.963 176.117 0.043 0.000 1.021 7 I CA -0.473 60.867 61.300 0.067 0.000 1.224 7 I CB 0.972 39.031 38.000 0.099 0.000 1.376 7 I HN 0.323 nan 8.210 nan 0.000 0.470 8 L N 6.782 128.027 121.223 0.037 0.000 2.325 8 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 8 L C 0.701 177.584 176.870 0.021 0.000 1.089 8 L CA -0.043 54.814 54.840 0.029 0.000 0.836 8 L CB 0.776 42.857 42.059 0.035 0.000 1.184 8 L HN 0.765 nan 8.230 nan 0.000 0.444 9 A N 3.448 126.286 122.820 0.030 0.000 2.843 9 A HA 0.570 4.890 4.320 -0.000 0.000 0.248 9 A C 0.374 177.988 177.584 0.051 0.000 0.904 9 A CA -0.282 51.776 52.037 0.035 0.000 1.091 9 A CB 0.449 19.473 19.000 0.039 0.000 1.208 9 A HN 0.645 nan 8.150 nan 0.000 0.476 10 A N 0.678 123.521 122.820 0.037 0.000 2.376 10 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 10 A C 1.377 179.001 177.584 0.067 0.000 1.271 10 A CA 0.414 52.462 52.037 0.019 0.000 0.926 10 A CB -0.746 18.254 19.000 -0.001 0.000 1.141 10 A HN 1.836 nan 8.150 nan 0.000 0.539 11 G N 2.429 111.289 108.800 0.100 0.000 2.710 11 G HA2 -0.168 3.792 3.960 -0.000 0.000 1.014 11 G HA3 -0.168 3.792 3.960 -0.000 0.000 1.014 11 G C 0.681 175.750 174.900 0.281 0.000 1.220 11 G CA 0.889 46.156 45.100 0.279 0.000 0.825 11 G HN 1.168 nan 8.290 nan 0.000 0.779 12 K N -1.830 118.747 120.400 0.295 0.000 1.850 12 K HA -0.126 4.194 4.320 -0.000 0.000 0.415 12 K C 0.989 177.615 176.600 0.044 0.000 1.767 12 K CA 2.751 59.080 56.287 0.071 0.000 0.759 12 K CB -1.678 30.881 32.500 0.098 0.000 1.141 12 K HN 2.861 nan 8.250 nan 0.000 0.757 13 G N -0.752 108.056 108.800 0.013 0.000 2.455 13 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.169 13 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.169 13 G C 0.627 175.509 174.900 -0.029 0.000 1.074 13 G CA 0.860 45.953 45.100 -0.011 0.000 0.796 13 G HN 0.466 nan 8.290 nan 0.000 0.489 14 T N 0.323 114.859 114.554 -0.030 0.000 2.778 14 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 14 T C 2.492 177.169 174.700 -0.037 0.000 1.050 14 T CA 1.645 63.724 62.100 -0.034 0.000 1.137 14 T CB -0.142 68.707 68.868 -0.032 0.000 0.860 14 T HN 0.592 nan 8.240 nan 0.000 0.468 15 R N 0.350 120.823 120.500 -0.045 0.000 2.235 15 R HA 0.129 4.468 4.340 -0.000 0.000 0.213 15 R C 2.199 178.461 176.300 -0.063 0.000 1.059 15 R CA 0.658 56.728 56.100 -0.050 0.000 0.997 15 R CB -0.189 30.078 30.300 -0.055 0.000 0.884 15 R HN 0.373 nan 8.270 nan 0.000 0.462 16 M N 0.742 120.294 119.600 -0.079 0.000 2.319 16 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 16 M C 0.254 176.512 176.300 -0.070 0.000 1.068 16 M CA 0.947 56.175 55.300 -0.119 0.000 1.118 16 M CB -0.198 32.290 32.600 -0.186 0.000 1.395 16 M HN -0.060 nan 8.290 nan 0.000 0.435 17 K N 1.202 121.581 120.400 -0.036 0.000 3.150 17 K HA -0.116 4.204 4.320 -0.000 0.000 0.267 17 K C -0.108 176.500 176.600 0.014 0.000 1.028 17 K CA 0.415 56.694 56.287 -0.013 0.000 0.753 17 K CB -2.271 30.221 32.500 -0.014 0.000 1.288 17 K HN 0.413 nan 8.250 nan 0.000 0.473 18 S N -0.579 115.142 115.700 0.034 0.000 2.569 18 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 18 S C 0.167 174.810 174.600 0.072 0.000 1.111 18 S CA -0.734 57.522 58.200 0.093 0.000 0.887 18 S CB 1.523 64.868 63.200 0.241 0.000 1.095 18 S HN 0.152 nan 8.310 nan 0.000 0.476 19 D N 1.450 121.887 120.400 0.061 0.000 2.350 19 D HA 0.153 4.793 4.640 -0.000 0.000 0.213 19 D C 0.145 176.472 176.300 0.045 0.000 1.031 19 D CA 0.185 54.207 54.000 0.036 0.000 0.861 19 D CB 0.176 40.987 40.800 0.018 0.000 0.926 19 D HN 0.314 nan 8.370 nan 0.000 0.520 20 L N 1.704 122.967 121.223 0.067 0.000 2.326 20 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 20 L C -2.373 174.560 176.870 0.105 0.000 1.092 20 L CA -1.590 53.272 54.840 0.037 0.000 0.810 20 L CB 0.853 42.855 42.059 -0.095 0.000 1.153 20 L HN -0.301 nan 8.230 nan 0.000 0.439 21 P HA 0.002 nan 4.420 nan 0.000 0.264 21 P C 0.075 177.471 177.300 0.160 0.000 1.193 21 P CA 0.066 63.234 63.100 0.113 0.000 0.763 21 P CB 0.500 32.257 31.700 0.094 0.000 0.810 22 K N 3.342 123.835 120.400 0.155 0.000 2.071 22 K HA -0.237 4.083 4.320 -0.000 0.000 0.217 22 K C 1.467 178.174 176.600 0.178 0.000 1.054 22 K CA 2.519 58.902 56.287 0.160 0.000 0.937 22 K CB -0.632 31.897 32.500 0.050 0.000 0.719 22 K HN 0.359 nan 8.250 nan 0.000 0.454 23 V N -0.673 119.300 119.914 0.099 0.000 3.026 23 V HA -0.111 4.009 4.120 -0.000 0.000 0.265 23 V C 1.721 177.852 176.094 0.061 0.000 1.121 23 V CA 1.350 63.684 62.300 0.057 0.000 1.142 23 V CB -0.554 31.273 31.823 0.007 0.000 0.730 23 V HN 0.259 nan 8.190 nan 0.000 0.503 24 L N -0.795 120.476 121.223 0.080 0.000 2.558 24 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 24 L C 1.160 178.020 176.870 -0.017 0.000 1.128 24 L CA 0.037 54.889 54.840 0.020 0.000 0.868 24 L CB -0.570 41.481 42.059 -0.013 0.000 1.006 24 L HN 0.426 nan 8.230 nan 0.000 0.454 25 H N 2.254 121.334 119.070 0.016 0.000 2.848 25 H HA 0.105 4.661 4.556 -0.000 0.000 0.341 25 H C 0.086 175.432 175.328 0.031 0.000 1.060 25 H CA 0.350 56.409 56.048 0.018 0.000 1.444 25 H CB 0.851 30.619 29.762 0.010 0.000 1.446 25 H HN 0.021 nan 8.280 nan 0.000 0.583 26 K N 2.238 122.696 120.400 0.096 0.000 2.126 26 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 26 K C -0.428 176.246 176.600 0.123 0.000 1.007 26 K CA -0.672 55.675 56.287 0.100 0.000 0.928 26 K CB 1.627 34.166 32.500 0.064 0.000 1.013 26 K HN 0.219 nan 8.250 nan 0.000 0.473 27 V N 0.882 120.896 119.914 0.168 0.000 2.567 27 V HA 0.234 4.354 4.120 -0.000 0.000 0.298 27 V C -0.178 176.062 176.094 0.243 0.000 1.047 27 V CA -0.607 61.778 62.300 0.142 0.000 0.880 27 V CB 1.251 33.085 31.823 0.019 0.000 1.009 27 V HN 0.932 nan 8.190 nan 0.000 0.429 28 A N 3.910 126.821 122.820 0.152 0.000 2.745 28 A HA 0.080 4.400 4.320 -0.000 0.000 0.296 28 A C 1.804 179.471 177.584 0.138 0.000 1.500 28 A CA 1.740 53.867 52.037 0.151 0.000 0.766 28 A CB -1.435 17.663 19.000 0.164 0.000 1.030 28 A HN 2.717 nan 8.150 nan 0.000 0.489 29 G N -2.219 106.643 108.800 0.105 0.000 2.279 29 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.223 29 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.223 29 G C 0.372 175.293 174.900 0.035 0.000 1.015 29 G CA 0.366 45.504 45.100 0.063 0.000 0.621 29 G HN 2.415 nan 8.290 nan 0.000 0.506 30 I N -0.595 119.988 120.570 0.021 0.000 2.934 30 I HA 0.806 4.976 4.170 -0.000 0.000 0.306 30 I C 0.523 176.646 176.117 0.011 0.000 1.110 30 I CA -0.542 60.730 61.300 -0.045 0.000 1.019 30 I CB 2.054 39.939 38.000 -0.191 0.000 1.227 30 I HN 0.402 nan 8.210 nan 0.000 0.434 31 S N 4.095 119.800 115.700 0.009 0.000 2.569 31 S HA 0.158 4.628 4.470 -0.000 0.000 0.274 31 S C 0.963 175.626 174.600 0.106 0.000 1.353 31 S CA -0.422 57.807 58.200 0.049 0.000 1.023 31 S CB 0.855 64.063 63.200 0.013 0.000 0.876 31 S HN 0.828 nan 8.310 nan 0.000 0.540 32 M N 0.728 120.400 119.600 0.120 0.000 2.149 32 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 32 M C 2.015 178.316 176.300 0.002 0.000 1.064 32 M CA 1.236 56.607 55.300 0.118 0.000 1.102 32 M CB -0.746 31.877 32.600 0.039 0.000 1.369 32 M HN 0.751 nan 8.290 nan 0.000 0.408 33 L N 1.014 122.172 121.223 -0.109 0.000 2.042 33 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 33 L C 2.003 178.536 176.870 -0.561 0.000 1.076 33 L CA 1.995 56.622 54.840 -0.356 0.000 0.749 33 L CB -0.579 41.272 42.059 -0.346 0.000 0.893 33 L HN 0.284 nan 8.230 nan 0.000 0.432 34 E N -1.752 118.279 120.200 -0.280 0.000 2.150 34 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 34 E C 2.033 178.586 176.600 -0.078 0.000 0.985 34 E CA 0.962 57.287 56.400 -0.124 0.000 0.814 34 E CB -0.261 29.418 29.700 -0.035 0.000 0.752 34 E HN 0.631 nan 8.360 nan 0.000 0.466 35 H N 0.174 119.211 119.070 -0.055 0.000 2.353 35 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 35 H C 2.320 177.631 175.328 -0.029 0.000 1.090 35 H CA 1.163 57.197 56.048 -0.023 0.000 1.327 35 H CB 0.040 29.783 29.762 -0.033 0.000 1.383 35 H HN 0.047 nan 8.280 nan 0.000 0.508 36 V N 0.996 120.926 119.914 0.027 0.000 2.427 36 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 36 V C 2.271 178.408 176.094 0.073 0.000 1.051 36 V CA 1.331 63.624 62.300 -0.012 0.000 1.048 36 V CB -0.699 31.062 31.823 -0.103 0.000 0.666 36 V HN 0.176 nan 8.190 nan 0.000 0.456 37 F N 0.836 120.800 119.950 0.023 0.000 2.171 37 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 37 F C 2.525 178.327 175.800 0.004 0.000 1.090 37 F CA 1.281 59.283 58.000 0.004 0.000 1.293 37 F CB -0.876 38.123 39.000 -0.002 0.000 1.013 37 F HN 0.065 nan 8.300 nan 0.000 0.486 38 R N -0.541 120.084 120.500 0.207 0.000 2.115 38 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 38 R C 2.369 178.720 176.300 0.084 0.000 1.111 38 R CA 1.389 57.559 56.100 0.116 0.000 0.976 38 R CB -0.502 29.845 30.300 0.079 0.000 0.870 38 R HN 0.094 nan 8.270 nan 0.000 0.445 39 S N -0.156 115.594 115.700 0.083 0.000 2.387 39 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 39 S C 1.974 176.601 174.600 0.045 0.000 1.026 39 S CA 0.833 59.064 58.200 0.051 0.000 0.972 39 S CB 0.030 63.252 63.200 0.036 0.000 0.814 39 S HN 0.050 nan 8.310 nan 0.000 0.477 40 V N 1.855 121.813 119.914 0.073 0.000 2.407 40 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 40 V C 2.598 178.720 176.094 0.046 0.000 1.055 40 V CA 1.850 64.191 62.300 0.068 0.000 1.049 40 V CB -1.412 30.482 31.823 0.119 0.000 0.662 40 V HN 0.586 nan 8.190 nan 0.000 0.455 41 G N -0.178 108.652 108.800 0.051 0.000 2.475 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 41 G C 1.698 176.603 174.900 0.009 0.000 1.125 41 G CA 1.008 46.121 45.100 0.022 0.000 0.755 41 G HN 0.634 nan 8.290 nan 0.000 0.565 42 A N 0.994 123.821 122.820 0.011 0.000 2.076 42 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 42 A C 2.287 179.863 177.584 -0.013 0.000 1.160 42 A CA 1.381 53.417 52.037 -0.002 0.000 0.653 42 A CB -0.416 18.582 19.000 -0.003 0.000 0.801 42 A HN 0.880 nan 8.150 nan 0.000 0.455 43 I N -4.836 115.726 120.570 -0.014 0.000 3.793 43 I HA 0.144 4.314 4.170 -0.000 0.000 0.315 43 I C 0.230 176.330 176.117 -0.028 0.000 1.275 43 I CA 0.184 61.468 61.300 -0.026 0.000 1.214 43 I CB -0.366 37.619 38.000 -0.025 0.000 1.018 43 I HN 0.280 nan 8.210 nan 0.000 0.439 44 Q N 1.899 121.687 119.800 -0.020 0.000 2.453 44 Q HA -0.117 4.223 4.340 -0.000 0.000 0.330 44 Q C -2.047 173.930 176.000 -0.039 0.000 1.417 44 Q CA -0.079 55.709 55.803 -0.025 0.000 0.902 44 Q CB -1.320 27.401 28.738 -0.027 0.000 1.154 44 Q HN 0.501 nan 8.270 nan 0.000 0.395 45 P HA -0.001 nan 4.420 nan 0.000 0.271 45 P C 0.188 177.473 177.300 -0.025 0.000 1.226 45 P CA 0.206 63.284 63.100 -0.038 0.000 0.765 45 P CB 1.157 32.868 31.700 0.018 0.000 0.835 46 E N 2.350 122.507 120.200 -0.072 0.000 2.118 46 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 46 E C 0.315 176.982 176.600 0.110 0.000 0.992 46 E CA 1.661 58.064 56.400 0.006 0.000 0.804 46 E CB 0.039 29.731 29.700 -0.013 0.000 0.741 46 E HN 0.468 nan 8.360 nan 0.000 0.458 47 K N -1.130 119.398 120.400 0.214 0.000 2.469 47 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 47 K C -1.368 175.325 176.600 0.155 0.000 0.939 47 K CA -0.496 55.907 56.287 0.193 0.000 0.812 47 K CB 2.516 35.164 32.500 0.246 0.000 1.301 47 K HN -0.200 nan 8.250 nan 0.000 0.433 48 T N 1.274 115.861 114.554 0.055 0.000 2.881 48 T HA 0.452 4.801 4.350 -0.000 0.000 0.290 48 T C -1.287 173.392 174.700 -0.035 0.000 1.000 48 T CA -0.640 61.471 62.100 0.019 0.000 0.978 48 T CB 1.442 70.280 68.868 -0.049 0.000 0.997 48 T HN 0.187 nan 8.240 nan 0.000 0.443 49 V N 2.966 122.874 119.914 -0.010 0.000 2.577 49 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 49 V C -0.076 175.987 176.094 -0.052 0.000 1.042 49 V CA -0.833 61.436 62.300 -0.052 0.000 0.872 49 V CB 2.054 33.878 31.823 0.001 0.000 0.998 49 V HN 0.945 nan 8.190 nan 0.000 0.423 50 T N 4.080 118.540 114.554 -0.156 0.000 2.758 50 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 50 T C -0.152 174.544 174.700 -0.006 0.000 0.981 50 T CA -0.333 61.715 62.100 -0.088 0.000 0.965 50 T CB 1.425 70.175 68.868 -0.196 0.000 0.927 50 T HN 0.391 nan 8.240 nan 0.000 0.448 51 V N 5.427 125.362 119.914 0.034 0.000 2.385 51 V HA 0.410 4.530 4.120 -0.000 0.000 0.269 51 V C 0.661 176.800 176.094 0.075 0.000 1.043 51 V CA -0.555 61.772 62.300 0.045 0.000 0.906 51 V CB 0.504 32.331 31.823 0.007 0.000 0.995 51 V HN 0.776 nan 8.190 nan 0.000 0.467 52 V N 2.890 122.870 119.914 0.111 0.000 3.234 52 V HA 1.116 5.236 4.120 -0.000 0.000 0.317 52 V C 0.405 176.506 176.094 0.010 0.000 1.147 52 V CA 0.416 62.777 62.300 0.103 0.000 1.037 52 V CB 1.620 33.550 31.823 0.179 0.000 1.148 52 V HN 0.820 nan 8.190 nan 0.000 0.455 53 G N -1.276 107.501 108.800 -0.039 0.000 3.226 53 G HA2 0.289 4.249 3.960 -0.000 0.000 0.175 53 G HA3 0.289 4.249 3.960 -0.000 0.000 0.175 53 G C -0.293 174.496 174.900 -0.185 0.000 1.509 53 G CA -0.458 44.524 45.100 -0.196 0.000 1.046 53 G HN 0.872 nan 8.290 nan 0.000 0.768 54 H N 1.910 121.005 119.070 0.042 0.000 2.848 54 H HA 0.229 4.785 4.556 -0.000 0.000 0.341 54 H C 0.208 175.554 175.328 0.029 0.000 1.060 54 H CA 0.540 56.607 56.048 0.033 0.000 1.444 54 H CB 0.952 30.733 29.762 0.031 0.000 1.446 54 H HN 0.350 nan 8.280 nan 0.000 0.583 55 K N 0.598 121.072 120.400 0.124 0.000 3.069 55 K HA -0.230 4.089 4.320 -0.000 0.000 0.267 55 K C 1.280 177.903 176.600 0.037 0.000 1.082 55 K CA 0.682 57.010 56.287 0.067 0.000 0.782 55 K CB -1.742 30.800 32.500 0.070 0.000 1.230 55 K HN 0.805 nan 8.250 nan 0.000 0.488 56 A N 1.748 124.583 122.820 0.025 0.000 1.896 56 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 56 A C 2.150 179.705 177.584 -0.048 0.000 1.206 56 A CA 2.305 54.344 52.037 0.003 0.000 0.647 56 A CB -0.323 18.675 19.000 -0.003 0.000 0.828 56 A HN 0.632 nan 8.150 nan 0.000 0.455 57 E N 0.009 120.174 120.200 -0.057 0.000 2.118 57 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 57 E C 1.931 178.476 176.600 -0.092 0.000 0.992 57 E CA 1.542 57.884 56.400 -0.097 0.000 0.804 57 E CB -0.878 28.783 29.700 -0.064 0.000 0.741 57 E HN 0.494 nan 8.360 nan 0.000 0.458 58 L N 1.727 122.924 121.223 -0.044 0.000 2.013 58 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 58 L C 2.505 179.360 176.870 -0.027 0.000 1.073 58 L CA 1.514 56.338 54.840 -0.027 0.000 0.753 58 L CB -0.634 41.423 42.059 -0.003 0.000 0.890 58 L HN 0.001 nan 8.230 nan 0.000 0.432 59 V N -0.344 119.563 119.914 -0.012 0.000 2.594 59 V HA -0.239 3.880 4.120 -0.000 0.000 0.253 59 V C 2.358 178.437 176.094 -0.025 0.000 1.069 59 V CA 1.918 64.239 62.300 0.036 0.000 1.082 59 V CB -0.791 31.100 31.823 0.113 0.000 0.680 59 V HN 0.544 nan 8.190 nan 0.000 0.469 60 E N 0.067 120.128 120.200 -0.233 0.000 2.190 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 60 E C 1.924 178.396 176.600 -0.213 0.000 0.978 60 E CA 0.478 56.583 56.400 -0.493 0.000 0.839 60 E CB -0.064 29.192 29.700 -0.741 0.000 0.787 60 E HN 0.615 nan 8.360 nan 0.000 0.473 61 E N 0.680 120.805 120.200 -0.126 0.000 2.527 61 E HA -0.099 4.251 4.350 -0.000 0.000 0.204 61 E C 0.521 177.105 176.600 -0.027 0.000 1.132 61 E CA 0.236 56.595 56.400 -0.068 0.000 0.905 61 E CB 0.261 29.931 29.700 -0.050 0.000 0.875 61 E HN 0.035 nan 8.360 nan 0.000 0.548 62 V N -0.917 118.993 119.914 -0.006 0.000 5.317 62 V HA -0.006 4.114 4.120 -0.000 0.000 0.120 62 V C 0.468 176.608 176.094 0.077 0.000 1.105 62 V CA -0.179 62.140 62.300 0.031 0.000 1.161 62 V CB -0.167 31.677 31.823 0.036 0.000 1.653 62 V HN 0.185 nan 8.190 nan 0.000 0.610 63 L N 1.397 122.706 121.223 0.142 0.000 2.697 63 L HA 0.666 5.006 4.340 -0.000 0.000 0.239 63 L C 0.523 177.600 176.870 0.345 0.000 1.430 63 L CA 0.273 55.266 54.840 0.254 0.000 1.193 63 L CB -1.214 41.062 42.059 0.363 0.000 1.516 63 L HN 0.327 nan 8.230 nan 0.000 0.439 64 A N 0.632 123.576 122.820 0.207 0.000 3.516 64 A HA 0.880 5.199 4.320 -0.000 0.000 0.164 64 A C 1.478 179.168 177.584 0.177 0.000 1.887 64 A CA 0.349 52.536 52.037 0.249 0.000 0.978 64 A CB -0.721 18.307 19.000 0.046 0.000 1.863 64 A HN 0.592 nan 8.150 nan 0.000 0.697 65 G N -0.267 108.613 108.800 0.134 0.000 3.581 65 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.336 65 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.336 65 G C 0.571 175.483 174.900 0.020 0.000 1.259 65 G CA 0.898 46.035 45.100 0.062 0.000 1.001 65 G HN 1.612 nan 8.290 nan 0.000 0.662 66 Q N 1.196 120.965 119.800 -0.053 0.000 3.159 66 Q HA 0.509 4.848 4.340 -0.000 0.000 0.280 66 Q C 0.072 175.917 176.000 -0.259 0.000 1.403 66 Q CA 0.777 56.501 55.803 -0.131 0.000 0.957 66 Q CB -0.165 28.486 28.738 -0.145 0.000 1.729 66 Q HN 0.981 nan 8.270 nan 0.000 0.551 67 T N -0.154 114.287 114.554 -0.189 0.000 3.157 67 T HA 0.032 4.381 4.350 -0.000 0.000 0.379 67 T C -1.789 172.780 174.700 -0.218 0.000 1.810 67 T CA -0.747 61.172 62.100 -0.303 0.000 1.071 67 T CB 0.945 69.440 68.868 -0.622 0.000 1.760 67 T HN 0.595 nan 8.240 nan 0.000 0.500 68 E N 2.319 122.397 120.200 -0.203 0.000 2.249 68 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 68 E C -0.822 175.668 176.600 -0.184 0.000 1.016 68 E CA -0.465 55.890 56.400 -0.075 0.000 0.830 68 E CB 0.867 30.550 29.700 -0.027 0.000 1.081 68 E HN 0.371 nan 8.360 nan 0.000 0.395 69 F N 1.479 121.441 119.950 0.021 0.000 2.470 69 F HA 0.484 5.011 4.527 -0.000 0.000 0.329 69 F C -0.045 175.765 175.800 0.018 0.000 1.072 69 F CA -0.940 57.080 58.000 0.033 0.000 0.989 69 F CB 1.596 40.617 39.000 0.036 0.000 1.193 69 F HN 0.147 nan 8.300 nan 0.000 0.481 70 V N -1.226 118.807 119.914 0.198 0.000 2.733 70 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 70 V C -0.705 175.441 176.094 0.086 0.000 1.084 70 V CA -0.624 61.737 62.300 0.102 0.000 0.905 70 V CB 1.123 32.971 31.823 0.043 0.000 1.010 70 V HN 0.703 nan 8.190 nan 0.000 0.424 71 T N 5.035 119.621 114.554 0.053 0.000 2.867 71 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 71 T C -0.387 174.311 174.700 -0.004 0.000 1.000 71 T CA -0.377 61.739 62.100 0.026 0.000 1.042 71 T CB 1.369 70.249 68.868 0.020 0.000 0.973 71 T HN 1.072 nan 8.240 nan 0.000 0.465 72 Q N 0.681 120.468 119.800 -0.023 0.000 2.363 72 Q HA 0.510 4.850 4.340 -0.000 0.000 0.265 72 Q C 0.387 176.376 176.000 -0.017 0.000 1.032 72 Q CA -0.795 55.000 55.803 -0.013 0.000 0.746 72 Q CB 1.241 29.961 28.738 -0.031 0.000 1.237 72 Q HN 0.549 nan 8.270 nan 0.000 0.475 73 S N 1.325 117.039 115.700 0.022 0.000 2.522 73 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 73 S C 0.269 174.894 174.600 0.041 0.000 0.986 73 S CA 0.425 58.636 58.200 0.018 0.000 0.929 73 S CB 0.017 63.237 63.200 0.034 0.000 0.769 73 S HN 0.668 nan 8.310 nan 0.000 0.529 74 E N 2.131 122.380 120.200 0.081 0.000 2.234 74 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 74 E C -1.045 175.607 176.600 0.088 0.000 0.877 74 E CA -0.586 55.856 56.400 0.070 0.000 0.758 74 E CB 1.351 31.073 29.700 0.037 0.000 1.170 74 E HN 0.428 nan 8.360 nan 0.000 0.415 75 Q N 4.668 124.505 119.800 0.061 0.000 2.421 75 Q HA 0.336 4.676 4.340 -0.000 0.000 0.242 75 Q C -0.311 175.698 176.000 0.014 0.000 1.024 75 Q CA -0.209 55.639 55.803 0.075 0.000 0.891 75 Q CB 0.628 29.430 28.738 0.105 0.000 1.222 75 Q HN 0.548 nan 8.270 nan 0.000 0.483 76 L N 2.630 123.829 121.223 -0.039 0.000 3.141 76 L HA 0.454 4.794 4.340 -0.000 0.000 0.267 76 L C 0.417 177.225 176.870 -0.104 0.000 1.281 76 L CA -0.171 54.586 54.840 -0.139 0.000 1.037 76 L CB 0.243 42.063 42.059 -0.398 0.000 1.407 76 L HN 1.016 nan 8.230 nan 0.000 0.566 77 G N 0.140 108.946 108.800 0.009 0.000 2.712 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.683 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.683 77 G C 0.648 175.535 174.900 -0.022 0.000 1.320 77 G CA -0.175 44.956 45.100 0.052 0.000 0.847 77 G HN 0.271 nan 8.290 nan 0.000 0.553 78 T N -1.774 112.804 114.554 0.040 0.000 2.833 78 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 78 T C 2.568 177.179 174.700 -0.148 0.000 1.054 78 T CA 2.179 64.268 62.100 -0.018 0.000 1.135 78 T CB -0.492 68.404 68.868 0.047 0.000 0.869 78 T HN 1.908 nan 8.240 nan 0.000 0.466 79 G N 0.766 109.393 108.800 -0.288 0.000 2.404 79 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 79 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 79 G C 1.390 175.907 174.900 -0.639 0.000 1.174 79 G CA 0.965 45.781 45.100 -0.473 0.000 0.780 79 G HN 0.676 nan 8.290 nan 0.000 0.537 80 H N 1.224 119.673 119.070 -1.034 0.000 2.321 80 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 80 H C 2.668 177.864 175.328 -0.219 0.000 1.087 80 H CA 1.916 57.605 56.048 -0.598 0.000 1.319 80 H CB -0.377 29.122 29.762 -0.440 0.000 1.379 80 H HN 0.273 nan 8.280 nan 0.000 0.501 81 A N 0.183 122.867 122.820 -0.226 0.000 1.883 81 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 81 A C 2.698 180.193 177.584 -0.149 0.000 1.186 81 A CA 2.008 53.937 52.037 -0.181 0.000 0.624 81 A CB -1.336 17.620 19.000 -0.073 0.000 0.822 81 A HN 0.430 nan 8.150 nan 0.000 0.444 82 V N -0.950 118.883 119.914 -0.134 0.000 2.809 82 V HA -0.147 3.972 4.120 -0.000 0.000 0.256 82 V C 2.218 178.288 176.094 -0.040 0.000 1.080 82 V CA 2.469 64.709 62.300 -0.100 0.000 1.102 82 V CB -0.300 31.417 31.823 -0.177 0.000 0.705 82 V HN 0.577 nan 8.190 nan 0.000 0.475 83 M N -0.099 119.464 119.600 -0.062 0.000 2.374 83 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 83 M C 1.708 178.031 176.300 0.039 0.000 1.067 83 M CA 1.799 57.141 55.300 0.070 0.000 1.103 83 M CB -0.346 32.326 32.600 0.121 0.000 1.402 83 M HN 0.266 nan 8.290 nan 0.000 0.444 84 M N -0.651 118.895 119.600 -0.090 0.000 2.557 84 M HA 0.021 4.501 4.480 -0.000 0.000 0.259 84 M C 1.663 177.960 176.300 -0.005 0.000 1.086 84 M CA 1.427 56.674 55.300 -0.088 0.000 1.096 84 M CB -1.988 30.518 32.600 -0.157 0.000 1.424 84 M HN 0.508 nan 8.290 nan 0.000 0.488 85 T N -3.316 111.279 114.554 0.069 0.000 3.086 85 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 85 T C 1.414 176.152 174.700 0.063 0.000 1.074 85 T CA 0.162 62.316 62.100 0.090 0.000 0.988 85 T CB 0.099 69.054 68.868 0.144 0.000 0.988 85 T HN 0.454 nan 8.240 nan 0.000 0.530 86 E N 2.171 122.407 120.200 0.060 0.000 2.049 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 86 E C -0.797 175.587 176.600 -0.361 0.000 1.007 86 E CA 1.423 57.627 56.400 -0.326 0.000 0.809 86 E CB -0.952 28.689 29.700 -0.099 0.000 0.749 86 E HN 0.391 nan 8.360 nan 0.000 0.450 87 P HA -0.154 nan 4.420 nan 0.000 0.219 87 P C 0.915 178.118 177.300 -0.162 0.000 1.144 87 P CA 1.415 64.428 63.100 -0.145 0.000 0.806 87 P CB -0.000 31.653 31.700 -0.078 0.000 0.771 88 I N -3.166 117.298 120.570 -0.178 0.000 4.032 88 I HA 0.045 4.215 4.170 -0.000 0.000 0.313 88 I C 1.613 177.589 176.117 -0.235 0.000 1.272 88 I CA 0.391 61.596 61.300 -0.158 0.000 1.307 88 I CB 0.189 38.138 38.000 -0.085 0.000 1.155 88 I HN -0.168 nan 8.210 nan 0.000 0.431 89 L N -0.074 120.943 121.223 -0.343 0.000 2.664 89 L HA 0.198 4.538 4.340 -0.000 0.000 0.233 89 L C 0.629 177.138 176.870 -0.601 0.000 1.113 89 L CA -0.035 54.558 54.840 -0.411 0.000 0.896 89 L CB 0.173 42.171 42.059 -0.101 0.000 1.163 89 L HN 0.050 nan 8.230 nan 0.000 0.497 90 E N 1.364 121.090 120.200 -0.790 0.000 2.493 90 E HA 0.115 4.465 4.350 -0.000 0.000 0.255 90 E C 1.099 177.506 176.600 -0.322 0.000 0.999 90 E CA 1.107 57.103 56.400 -0.674 0.000 0.934 90 E CB 0.737 30.132 29.700 -0.509 0.000 0.940 90 E HN 0.389 nan 8.360 nan 0.000 0.473 91 G N 3.983 112.666 108.800 -0.195 0.000 2.358 91 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 91 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 91 G C 0.511 175.369 174.900 -0.070 0.000 1.073 91 G CA 0.118 45.158 45.100 -0.101 0.000 0.635 91 G HN 0.478 nan 8.290 nan 0.000 0.509 92 L N 1.525 122.670 121.223 -0.130 0.000 2.506 92 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 92 L C 1.099 177.988 176.870 0.033 0.000 1.228 92 L CA 0.634 55.422 54.840 -0.087 0.000 0.850 92 L CB 0.960 42.827 42.059 -0.321 0.000 1.110 92 L HN 0.364 nan 8.230 nan 0.000 0.496 93 S N 0.206 115.994 115.700 0.147 0.000 2.638 93 S HA 0.879 5.349 4.470 -0.000 0.000 0.298 93 S C 0.079 174.848 174.600 0.282 0.000 1.111 93 S CA 0.324 58.619 58.200 0.158 0.000 1.027 93 S CB 1.658 64.907 63.200 0.082 0.000 1.064 93 S HN 0.985 nan 8.310 nan 0.000 0.525 94 G N 2.355 111.210 108.800 0.091 0.000 2.233 94 G HA2 0.132 4.092 3.960 -0.000 0.000 0.162 94 G HA3 0.132 4.092 3.960 -0.000 0.000 0.162 94 G C -1.766 172.872 174.900 -0.436 0.000 1.327 94 G CA -0.707 44.308 45.100 -0.143 0.000 1.187 94 G HN 0.871 nan 8.290 nan 0.000 0.479 95 H N -0.387 118.801 119.070 0.197 0.000 2.759 95 H HA 0.697 5.253 4.556 -0.000 0.000 0.354 95 H C -0.879 174.594 175.328 0.243 0.000 1.074 95 H CA -0.259 55.918 56.048 0.215 0.000 1.226 95 H CB 2.235 32.086 29.762 0.149 0.000 1.648 95 H HN 0.485 nan 8.280 nan 0.000 0.529 96 T N 3.363 118.139 114.554 0.370 0.000 2.786 96 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 96 T C -0.646 174.194 174.700 0.233 0.000 0.992 96 T CA -0.687 61.622 62.100 0.350 0.000 0.954 96 T CB 0.841 69.926 68.868 0.362 0.000 0.934 96 T HN 0.287 nan 8.240 nan 0.000 0.440 97 L N 5.296 126.625 121.223 0.177 0.000 2.276 97 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 97 L C -0.907 176.056 176.870 0.155 0.000 1.061 97 L CA -0.244 54.662 54.840 0.109 0.000 0.807 97 L CB 0.814 42.907 42.059 0.058 0.000 1.177 97 L HN 0.409 nan 8.230 nan 0.000 0.429 98 V N 7.377 127.405 119.914 0.189 0.000 2.357 98 V HA 0.526 4.646 4.120 -0.000 0.000 0.284 98 V C -0.151 176.045 176.094 0.170 0.000 1.018 98 V CA -0.373 62.058 62.300 0.219 0.000 0.841 98 V CB 1.239 33.272 31.823 0.351 0.000 0.991 98 V HN 0.767 nan 8.190 nan 0.000 0.437 99 I N 3.315 123.950 120.570 0.109 0.000 2.802 99 I HA 0.823 4.992 4.170 -0.000 0.000 0.298 99 I C 0.073 176.214 176.117 0.040 0.000 1.176 99 I CA -0.665 60.668 61.300 0.055 0.000 1.025 99 I CB 2.098 40.113 38.000 0.025 0.000 1.243 99 I HN 0.670 nan 8.210 nan 0.000 0.424 100 A N 3.917 126.747 122.820 0.016 0.000 2.354 100 A HA 0.510 4.829 4.320 -0.000 0.000 0.269 100 A C 0.976 178.545 177.584 -0.026 0.000 1.109 100 A CA 0.131 52.170 52.037 0.002 0.000 0.800 100 A CB 0.724 19.722 19.000 -0.005 0.000 1.045 100 A HN 1.002 nan 8.150 nan 0.000 0.489 101 G N 0.369 109.149 108.800 -0.034 0.000 2.956 101 G HA2 0.081 4.041 3.960 -0.000 0.000 0.207 101 G HA3 0.081 4.041 3.960 -0.000 0.000 0.207 101 G C 0.279 175.144 174.900 -0.058 0.000 1.162 101 G CA 0.899 45.955 45.100 -0.074 0.000 0.796 101 G HN 0.836 nan 8.290 nan 0.000 0.527 102 D N -0.478 119.896 120.400 -0.044 0.000 2.462 102 D HA 0.018 4.658 4.640 -0.000 0.000 0.221 102 D C 0.742 177.006 176.300 -0.060 0.000 1.173 102 D CA -0.169 53.804 54.000 -0.045 0.000 0.831 102 D CB -0.392 40.385 40.800 -0.040 0.000 1.001 102 D HN 0.089 nan 8.370 nan 0.000 0.499 103 T N -1.101 113.414 114.554 -0.064 0.000 3.390 103 T HA 0.328 4.678 4.350 -0.000 0.000 0.351 103 T C -1.899 172.754 174.700 -0.078 0.000 1.759 103 T CA -1.296 60.756 62.100 -0.079 0.000 1.561 103 T CB 1.534 70.355 68.868 -0.079 0.000 1.011 103 T HN -0.150 nan 8.240 nan 0.000 0.689 104 P HA 0.139 nan 4.420 nan 0.000 0.242 104 P C 1.030 178.239 177.300 -0.151 0.000 1.197 104 P CA 0.096 63.134 63.100 -0.105 0.000 0.765 104 P CB 0.221 31.827 31.700 -0.156 0.000 0.936 105 L N -0.953 120.187 121.223 -0.139 0.000 2.529 105 L HA 0.194 4.534 4.340 -0.000 0.000 0.223 105 L C 1.407 178.220 176.870 -0.096 0.000 1.113 105 L CA -0.198 54.560 54.840 -0.136 0.000 0.861 105 L CB -0.304 41.668 42.059 -0.145 0.000 1.012 105 L HN -0.170 nan 8.230 nan 0.000 0.461 106 I N 1.124 121.645 120.570 -0.081 0.000 2.683 106 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 106 I C 0.997 177.092 176.117 -0.036 0.000 1.175 106 I CA 0.172 61.435 61.300 -0.061 0.000 1.429 106 I CB 0.655 38.619 38.000 -0.059 0.000 1.371 106 I HN 0.170 nan 8.210 nan 0.000 0.569 107 T N 1.776 116.313 114.554 -0.030 0.000 2.927 107 T HA 0.343 4.692 4.350 -0.000 0.000 0.281 107 T C 1.255 175.949 174.700 -0.011 0.000 0.998 107 T CA -0.314 61.778 62.100 -0.014 0.000 1.019 107 T CB 1.720 70.578 68.868 -0.016 0.000 1.061 107 T HN 0.722 nan 8.240 nan 0.000 0.518 108 G N -0.312 108.486 108.800 -0.002 0.000 2.422 108 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 108 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 108 G C 1.213 176.101 174.900 -0.020 0.000 1.146 108 G CA 0.883 45.979 45.100 -0.007 0.000 0.769 108 G HN 0.942 nan 8.290 nan 0.000 0.547 109 E N 0.352 120.542 120.200 -0.016 0.000 2.118 109 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 109 E C 2.503 179.085 176.600 -0.030 0.000 0.992 109 E CA 1.291 57.680 56.400 -0.018 0.000 0.804 109 E CB -0.148 29.548 29.700 -0.006 0.000 0.741 109 E HN 0.368 nan 8.360 nan 0.000 0.458 110 S N 0.302 115.988 115.700 -0.022 0.000 2.387 110 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 110 S C 1.869 176.408 174.600 -0.101 0.000 1.026 110 S CA 0.533 58.720 58.200 -0.021 0.000 0.972 110 S CB -0.095 63.115 63.200 0.017 0.000 0.814 110 S HN 0.269 nan 8.310 nan 0.000 0.477 111 L N 1.040 122.215 121.223 -0.081 0.000 1.994 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 111 L C 2.462 179.249 176.870 -0.138 0.000 1.071 111 L CA 1.421 56.201 54.840 -0.099 0.000 0.745 111 L CB -0.551 41.475 42.059 -0.055 0.000 0.892 111 L HN 0.239 nan 8.230 nan 0.000 0.431 112 K N 0.125 120.461 120.400 -0.107 0.000 2.044 112 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 112 K C 1.881 178.378 176.600 -0.173 0.000 1.049 112 K CA 1.828 58.049 56.287 -0.109 0.000 0.927 112 K CB -0.178 32.281 32.500 -0.069 0.000 0.713 112 K HN 0.285 nan 8.250 nan 0.000 0.443 113 N N 0.766 119.328 118.700 -0.231 0.000 2.289 113 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 113 N C 1.627 176.699 175.510 -0.730 0.000 1.016 113 N CA 0.769 53.587 53.050 -0.387 0.000 0.872 113 N CB -0.223 38.054 38.487 -0.350 0.000 0.973 113 N HN 0.080 nan 8.380 nan 0.000 0.433 114 L N 1.215 122.035 121.223 -0.671 0.000 2.027 114 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 114 L C 1.966 178.692 176.870 -0.241 0.000 1.074 114 L CA 1.255 55.749 54.840 -0.577 0.000 0.745 114 L CB -0.554 41.311 42.059 -0.324 0.000 0.898 114 L HN 0.045 nan 8.230 nan 0.000 0.433 115 I N -0.535 119.932 120.570 -0.171 0.000 2.113 115 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 115 I C 2.123 178.218 176.117 -0.037 0.000 1.070 115 I CA 1.412 62.660 61.300 -0.086 0.000 1.332 115 I CB -0.618 37.316 38.000 -0.110 0.000 1.044 115 I HN 0.244 nan 8.210 nan 0.000 0.402 116 D N 0.863 121.221 120.400 -0.070 0.000 2.154 116 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 116 D C 1.906 178.231 176.300 0.042 0.000 1.003 116 D CA 1.608 55.590 54.000 -0.031 0.000 0.849 116 D CB -0.561 40.219 40.800 -0.032 0.000 0.942 116 D HN 0.272 nan 8.370 nan 0.000 0.446 117 F N 0.598 120.480 119.950 -0.113 0.000 2.091 117 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 117 F C 2.416 178.201 175.800 -0.025 0.000 1.103 117 F CA 2.004 59.965 58.000 -0.065 0.000 1.228 117 F CB -0.576 38.368 39.000 -0.093 0.000 0.984 117 F HN 0.069 nan 8.300 nan 0.000 0.477 118 H N 0.245 119.428 119.070 0.188 0.000 2.265 118 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 118 H C 2.188 177.528 175.328 0.019 0.000 1.084 118 H CA 2.864 58.980 56.048 0.113 0.000 1.261 118 H CB -0.609 29.171 29.762 0.030 0.000 1.360 118 H HN 0.389 nan 8.280 nan 0.000 0.487 119 I N 0.141 120.663 120.570 -0.080 0.000 2.202 119 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 119 I C 1.740 177.811 176.117 -0.075 0.000 1.091 119 I CA 1.153 62.370 61.300 -0.138 0.000 1.368 119 I CB -0.377 37.534 38.000 -0.148 0.000 1.058 119 I HN 0.329 nan 8.210 nan 0.000 0.410 120 N N 0.364 119.047 118.700 -0.028 0.000 2.588 120 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 120 N C 0.846 176.333 175.510 -0.038 0.000 1.094 120 N CA 1.227 54.271 53.050 -0.010 0.000 0.921 120 N CB -0.259 38.250 38.487 0.038 0.000 0.959 120 N HN 0.531 nan 8.380 nan 0.000 0.448 121 H N -0.813 118.096 119.070 -0.268 0.000 3.230 121 H HA 0.266 4.822 4.556 -0.000 0.000 0.259 121 H C 0.270 175.495 175.328 -0.173 0.000 1.195 121 H CA -0.445 55.455 56.048 -0.247 0.000 1.112 121 H CB 0.663 30.215 29.762 -0.351 0.000 1.638 121 H HN -0.205 nan 8.280 nan 0.000 0.624 122 K N 0.998 121.351 120.400 -0.078 0.000 3.104 122 K HA -0.188 4.132 4.320 -0.000 0.000 0.285 122 K C -0.334 176.195 176.600 -0.118 0.000 1.136 122 K CA 0.291 56.518 56.287 -0.100 0.000 0.842 122 K CB -1.435 31.030 32.500 -0.059 0.000 1.217 122 K HN 0.473 nan 8.250 nan 0.000 0.467 123 N N -0.028 118.592 118.700 -0.135 0.000 2.273 123 N HA -0.068 4.672 4.740 -0.000 0.000 0.227 123 N C 1.548 177.033 175.510 -0.041 0.000 1.292 123 N CA 0.541 53.569 53.050 -0.037 0.000 0.875 123 N CB 0.533 39.085 38.487 0.109 0.000 1.105 123 N HN -0.157 nan 8.380 nan 0.000 0.434 124 V N -0.597 119.376 119.914 0.098 0.000 2.949 124 V HA 0.245 4.365 4.120 -0.000 0.000 0.245 124 V C 0.667 177.030 176.094 0.449 0.000 1.086 124 V CA 1.000 63.360 62.300 0.098 0.000 1.097 124 V CB -0.326 31.327 31.823 -0.284 0.000 0.762 124 V HN 0.805 nan 8.190 nan 0.000 0.470 125 A N -0.710 122.415 122.820 0.508 0.000 2.517 125 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 125 A C -0.590 177.169 177.584 0.292 0.000 1.050 125 A CA -0.264 52.027 52.037 0.422 0.000 0.694 125 A CB 1.611 20.953 19.000 0.569 0.000 1.277 125 A HN 0.074 nan 8.150 nan 0.000 0.400 126 T N 2.508 117.124 114.554 0.104 0.000 2.841 126 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 126 T C -0.395 174.283 174.700 -0.036 0.000 0.991 126 T CA -0.107 62.066 62.100 0.123 0.000 0.966 126 T CB 0.730 69.746 68.868 0.247 0.000 0.962 126 T HN 0.474 nan 8.240 nan 0.000 0.438 127 I N 3.431 124.000 120.570 -0.001 0.000 2.325 127 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 127 I C -0.059 175.963 176.117 -0.157 0.000 1.019 127 I CA -0.918 60.349 61.300 -0.055 0.000 1.302 127 I CB 0.982 38.999 38.000 0.029 0.000 1.401 127 I HN 0.368 nan 8.210 nan 0.000 0.485 128 L N 8.380 129.457 121.223 -0.243 0.000 2.369 128 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 128 L C 0.500 177.265 176.870 -0.175 0.000 1.108 128 L CA 0.699 55.434 54.840 -0.174 0.000 0.852 128 L CB 0.308 42.264 42.059 -0.171 0.000 1.169 128 L HN 0.806 nan 8.230 nan 0.000 0.452 129 T N 2.377 116.840 114.554 -0.153 0.000 2.883 129 T HA 1.001 5.351 4.350 -0.000 0.000 0.284 129 T C -0.414 174.213 174.700 -0.122 0.000 1.041 129 T CA -0.353 61.668 62.100 -0.132 0.000 1.007 129 T CB 1.761 70.548 68.868 -0.134 0.000 1.220 129 T HN 0.988 nan 8.240 nan 0.000 0.552 130 A N 0.083 122.852 122.820 -0.085 0.000 2.601 130 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 130 A C -1.500 176.018 177.584 -0.109 0.000 1.075 130 A CA -0.980 51.036 52.037 -0.035 0.000 0.671 130 A CB 1.171 20.270 19.000 0.166 0.000 1.277 130 A HN 0.844 nan 8.150 nan 0.000 0.417 131 E N 0.287 120.394 120.200 -0.155 0.000 2.183 131 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 131 E C -0.902 175.378 176.600 -0.533 0.000 0.919 131 E CA -0.521 55.704 56.400 -0.291 0.000 0.781 131 E CB 2.194 31.771 29.700 -0.206 0.000 1.140 131 E HN 0.599 nan 8.360 nan 0.000 0.402 132 T N 0.987 115.127 114.554 -0.690 0.000 2.903 132 T HA 0.203 4.553 4.350 -0.000 0.000 0.299 132 T C -0.512 173.911 174.700 -0.462 0.000 1.093 132 T CA -0.591 60.989 62.100 -0.866 0.000 1.002 132 T CB 1.284 69.275 68.868 -1.462 0.000 1.127 132 T HN 0.253 nan 8.240 nan 0.000 0.488 133 D N 2.093 122.296 120.400 -0.329 0.000 2.340 133 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 133 D C -0.172 176.042 176.300 -0.144 0.000 1.039 133 D CA 0.361 54.245 54.000 -0.193 0.000 0.866 133 D CB 0.142 40.863 40.800 -0.133 0.000 0.913 133 D HN 0.424 nan 8.370 nan 0.000 0.523 134 N N 0.377 118.976 118.700 -0.168 0.000 2.765 134 N HA 0.146 4.886 4.740 -0.000 0.000 0.277 134 N C -2.180 173.313 175.510 -0.028 0.000 1.750 134 N CA -0.911 52.111 53.050 -0.047 0.000 0.827 134 N CB 1.395 39.890 38.487 0.014 0.000 1.200 134 N HN -0.019 nan 8.380 nan 0.000 0.494 135 P HA -0.040 nan 4.420 nan 0.000 0.249 135 P C -0.099 177.320 177.300 0.199 0.000 1.241 135 P CA -0.218 62.852 63.100 -0.051 0.000 0.781 135 P CB -0.155 31.463 31.700 -0.137 0.000 1.088 136 F N 2.214 122.219 119.950 0.091 0.000 2.612 136 F HA 0.314 4.841 4.527 -0.000 0.000 0.389 136 F C 1.434 177.316 175.800 0.136 0.000 1.055 136 F CA 1.538 59.590 58.000 0.087 0.000 1.232 136 F CB -0.115 38.912 39.000 0.045 0.000 1.044 136 F HN 0.296 nan 8.300 nan 0.000 0.560 137 G N 4.203 112.615 108.800 -0.647 0.000 2.527 137 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 137 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 137 G C 0.137 174.864 174.900 -0.288 0.000 1.177 137 G CA -0.031 44.640 45.100 -0.715 0.000 0.695 137 G HN 0.746 nan 8.290 nan 0.000 0.517 138 Y N 1.798 121.979 120.300 -0.200 0.000 2.511 138 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 138 Y C 1.593 177.442 175.900 -0.084 0.000 1.257 138 Y CA 0.589 58.623 58.100 -0.109 0.000 1.469 138 Y CB 0.356 38.782 38.460 -0.056 0.000 1.353 138 Y HN 0.440 nan 8.280 nan 0.000 0.617 139 G N 2.458 111.330 108.800 0.120 0.000 2.380 139 G HA2 0.339 4.299 3.960 -0.000 0.000 0.262 139 G HA3 0.339 4.299 3.960 -0.000 0.000 0.262 139 G C -0.333 174.600 174.900 0.055 0.000 1.243 139 G CA -0.870 44.266 45.100 0.060 0.000 0.865 139 G HN 0.327 nan 8.290 nan 0.000 0.513 140 R N 1.197 121.712 120.500 0.024 0.000 2.459 140 R HA 0.288 4.627 4.340 -0.000 0.000 0.281 140 R C 0.007 176.305 176.300 -0.004 0.000 1.050 140 R CA -0.834 55.261 56.100 -0.008 0.000 1.055 140 R CB 1.291 31.572 30.300 -0.030 0.000 1.045 140 R HN 0.297 nan 8.270 nan 0.000 0.495 141 I N 3.282 123.838 120.570 -0.024 0.000 2.312 141 I HA 0.233 4.402 4.170 -0.000 0.000 0.290 141 I C 0.573 176.681 176.117 -0.014 0.000 1.008 141 I CA -0.603 60.692 61.300 -0.009 0.000 1.226 141 I CB 1.075 39.061 38.000 -0.023 0.000 1.371 141 I HN 0.135 nan 8.210 nan 0.000 0.468 150 L N 2.713 123.989 121.223 0.088 0.000 2.435 150 L HA 0.533 4.873 4.340 -0.000 0.000 0.195 150 L C 0.825 177.750 176.870 0.091 0.000 1.072 150 L CA 1.111 56.005 54.840 0.089 0.000 0.833 150 L CB 0.036 42.142 42.059 0.077 0.000 1.081 150 L HN 0.846 nan 8.230 nan 0.000 0.485 151 R N -0.996 119.551 120.500 0.079 0.000 2.664 151 R HA 0.448 4.788 4.340 -0.000 0.000 0.266 151 R C -1.375 174.964 176.300 0.066 0.000 1.046 151 R CA -0.685 55.460 56.100 0.075 0.000 0.885 151 R CB 0.878 31.220 30.300 0.069 0.000 1.254 151 R HN -0.124 nan 8.270 nan 0.000 0.465 152 I N 2.632 123.244 120.570 0.070 0.000 2.256 152 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 152 I C -0.105 176.044 176.117 0.053 0.000 1.127 152 I CA -0.918 60.421 61.300 0.066 0.000 1.247 152 I CB 1.373 39.428 38.000 0.093 0.000 1.460 152 I HN 0.273 nan 8.210 nan 0.000 0.511 153 V N 6.017 125.955 119.914 0.040 0.000 2.508 153 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 153 V C 0.804 176.914 176.094 0.027 0.000 1.041 153 V CA -0.437 61.883 62.300 0.034 0.000 1.016 153 V CB 0.597 32.437 31.823 0.028 0.000 0.984 153 V HN 0.548 nan 8.190 nan 0.000 0.478 154 E N 2.698 122.912 120.200 0.023 0.000 2.369 154 E HA 0.080 4.430 4.350 -0.000 0.000 0.255 154 E C 0.871 177.478 176.600 0.011 0.000 1.172 154 E CA -0.310 56.094 56.400 0.006 0.000 0.932 154 E CB 0.718 30.413 29.700 -0.008 0.000 1.040 154 E HN 0.657 nan 8.360 nan 0.000 0.454 155 Q N 1.985 121.783 119.800 -0.004 0.000 2.061 155 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 155 Q C 1.702 177.731 176.000 0.048 0.000 0.984 155 Q CA 2.481 58.298 55.803 0.023 0.000 0.846 155 Q CB -0.077 28.646 28.738 -0.024 0.000 0.902 155 Q HN 0.542 nan 8.270 nan 0.000 0.421 156 K N -0.554 119.865 120.400 0.031 0.000 2.007 156 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 156 K C 0.931 177.556 176.600 0.041 0.000 1.047 156 K CA 1.424 57.736 56.287 0.041 0.000 0.937 156 K CB -0.343 32.175 32.500 0.029 0.000 0.718 156 K HN 0.116 nan 8.250 nan 0.000 0.438 157 D N 1.766 122.187 120.400 0.035 0.000 2.348 157 D HA 0.067 4.706 4.640 -0.000 0.000 0.248 157 D C 0.039 176.365 176.300 0.043 0.000 1.142 157 D CA 0.326 54.350 54.000 0.040 0.000 0.904 157 D CB 0.025 40.849 40.800 0.040 0.000 0.901 157 D HN 0.364 nan 8.370 nan 0.000 0.523 158 A N 1.068 123.915 122.820 0.044 0.000 2.310 158 A HA 0.466 4.786 4.320 -0.000 0.000 0.299 158 A C 0.759 178.376 177.584 0.055 0.000 1.147 158 A CA -0.619 51.445 52.037 0.044 0.000 0.818 158 A CB 0.581 19.603 19.000 0.038 0.000 1.096 158 A HN 0.131 nan 8.150 nan 0.000 0.495 159 T N -0.270 114.324 114.554 0.067 0.000 2.910 159 T HA 0.193 4.543 4.350 -0.000 0.000 0.293 159 T C 0.512 175.273 174.700 0.101 0.000 1.015 159 T CA -0.294 61.861 62.100 0.091 0.000 1.094 159 T CB 0.843 69.790 68.868 0.131 0.000 0.968 159 T HN 0.567 nan 8.240 nan 0.000 0.521 160 D N 0.116 120.577 120.400 0.102 0.000 2.292 160 D HA -0.138 4.501 4.640 -0.000 0.000 0.205 160 D C 1.026 177.418 176.300 0.154 0.000 0.994 160 D CA 1.233 55.294 54.000 0.101 0.000 0.897 160 D CB -0.060 40.792 40.800 0.087 0.000 0.907 160 D HN 0.624 nan 8.370 nan 0.000 0.467 161 F N 1.364 121.322 119.950 0.014 0.000 2.164 161 F HA 0.041 4.568 4.527 -0.000 0.000 0.287 161 F C 2.279 178.087 175.800 0.014 0.000 1.086 161 F CA 0.838 58.845 58.000 0.011 0.000 1.249 161 F CB -0.364 38.643 39.000 0.011 0.000 1.059 161 F HN -0.229 nan 8.300 nan 0.000 0.490 162 E N 0.468 120.595 120.200 -0.122 0.000 2.171 162 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 162 E C 1.452 177.949 176.600 -0.172 0.000 0.997 162 E CA 1.318 57.584 56.400 -0.224 0.000 0.810 162 E CB -0.185 29.488 29.700 -0.045 0.000 0.738 162 E HN 0.382 nan 8.360 nan 0.000 0.467 163 K N 0.509 120.862 120.400 -0.078 0.000 2.665 163 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 163 K C 1.022 177.581 176.600 -0.069 0.000 1.021 163 K CA 0.356 56.624 56.287 -0.032 0.000 1.066 163 K CB 0.190 32.704 32.500 0.023 0.000 0.849 163 K HN 0.131 nan 8.250 nan 0.000 0.500 164 Q N -0.100 119.600 119.800 -0.167 0.000 2.245 164 Q HA 0.188 4.528 4.340 -0.000 0.000 0.236 164 Q C 0.456 176.343 176.000 -0.190 0.000 0.842 164 Q CA 0.031 55.732 55.803 -0.170 0.000 0.945 164 Q CB 0.677 29.291 28.738 -0.207 0.000 1.122 164 Q HN 0.334 nan 8.270 nan 0.000 0.506 165 I N 2.267 122.708 120.570 -0.215 0.000 2.662 165 I HA -0.104 4.066 4.170 -0.000 0.000 0.285 165 I C 1.359 177.385 176.117 -0.151 0.000 1.161 165 I CA 0.051 61.241 61.300 -0.182 0.000 1.415 165 I CB 0.482 38.386 38.000 -0.160 0.000 1.385 165 I HN -0.230 nan 8.210 nan 0.000 0.552 166 K N 4.236 124.543 120.400 -0.155 0.000 2.155 166 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 166 K C 0.648 177.118 176.600 -0.216 0.000 1.052 166 K CA 0.747 56.924 56.287 -0.183 0.000 0.948 166 K CB -0.009 32.391 32.500 -0.167 0.000 0.728 166 K HN 0.575 nan 8.250 nan 0.000 0.448 167 E N 0.860 120.957 120.200 -0.171 0.000 2.290 167 E HA 0.163 4.512 4.350 -0.000 0.000 0.277 167 E C -0.630 175.881 176.600 -0.149 0.000 1.035 167 E CA -0.429 55.873 56.400 -0.163 0.000 0.873 167 E CB 0.331 29.957 29.700 -0.123 0.000 1.029 167 E HN 0.145 nan 8.360 nan 0.000 0.419 168 I N 1.466 121.935 120.570 -0.169 0.000 2.957 168 I HA 0.450 4.620 4.170 -0.000 0.000 0.310 168 I C -0.586 175.503 176.117 -0.046 0.000 1.063 168 I CA -1.175 60.056 61.300 -0.115 0.000 1.033 168 I CB 1.463 39.307 38.000 -0.259 0.000 1.230 168 I HN 0.314 nan 8.210 nan 0.000 0.447 169 N N 1.443 120.158 118.700 0.025 0.000 2.430 169 N HA 0.216 4.956 4.740 -0.000 0.000 0.265 169 N C 0.793 176.318 175.510 0.025 0.000 1.100 169 N CA 0.351 53.407 53.050 0.010 0.000 0.961 169 N CB 0.948 39.468 38.487 0.055 0.000 1.075 169 N HN 0.877 nan 8.380 nan 0.000 0.478 170 T N 0.645 115.152 114.554 -0.080 0.000 3.088 170 T HA 0.184 4.533 4.350 -0.000 0.000 0.259 170 T C 1.250 175.860 174.700 -0.150 0.000 1.122 170 T CA 0.436 62.493 62.100 -0.072 0.000 1.095 170 T CB -0.477 68.323 68.868 -0.113 0.000 0.930 170 T HN 0.734 nan 8.240 nan 0.000 0.508 171 G N 0.734 109.352 108.800 -0.304 0.000 2.136 171 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 171 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 171 G C 0.068 174.659 174.900 -0.514 0.000 0.989 171 G CA 0.169 45.082 45.100 -0.312 0.000 0.682 171 G HN 0.755 nan 8.290 nan 0.000 0.522 172 T N 0.381 114.503 114.554 -0.721 0.000 2.779 172 T HA 0.690 5.040 4.350 -0.000 0.000 0.280 172 T C -0.722 173.569 174.700 -0.681 0.000 0.987 172 T CA -0.194 61.629 62.100 -0.461 0.000 0.966 172 T CB 1.386 70.106 68.868 -0.248 0.000 0.933 172 T HN 0.315 nan 8.240 nan 0.000 0.442 173 Y N 0.301 120.532 120.300 -0.116 0.000 2.609 173 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 173 Y C -0.503 175.181 175.900 -0.359 0.000 1.058 173 Y CA -1.440 56.474 58.100 -0.310 0.000 1.055 173 Y CB 1.452 39.590 38.460 -0.536 0.000 1.292 173 Y HN 0.294 nan 8.280 nan 0.000 0.476 174 V N 2.297 121.973 119.914 -0.396 0.000 2.525 174 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 174 V C -1.206 174.541 176.094 -0.579 0.000 1.034 174 V CA -0.916 61.131 62.300 -0.422 0.000 0.863 174 V CB 1.097 32.586 31.823 -0.558 0.000 0.999 174 V HN 0.555 nan 8.190 nan 0.000 0.423 175 F N 1.012 120.966 119.950 0.007 0.000 2.579 175 F HA 0.557 5.084 4.527 -0.000 0.000 0.324 175 F C 0.305 176.253 175.800 0.247 0.000 1.058 175 F CA -1.016 57.090 58.000 0.176 0.000 0.944 175 F CB 1.372 40.456 39.000 0.140 0.000 1.245 175 F HN 0.372 nan 8.300 nan 0.000 0.477 176 D N 1.208 121.918 120.400 0.517 0.000 2.317 176 D HA 0.045 4.684 4.640 -0.000 0.000 0.252 176 D C 0.851 177.323 176.300 0.286 0.000 1.174 176 D CA 0.249 54.454 54.000 0.342 0.000 0.866 176 D CB 0.981 41.913 40.800 0.220 0.000 1.127 176 D HN 0.510 nan 8.370 nan 0.000 0.467 177 N N 2.607 121.463 118.700 0.261 0.000 2.091 177 N HA -0.227 4.512 4.740 -0.000 0.000 0.193 177 N C 1.199 176.856 175.510 0.244 0.000 1.021 177 N CA 1.514 54.718 53.050 0.256 0.000 0.862 177 N CB 0.248 38.891 38.487 0.259 0.000 1.018 177 N HN 0.440 nan 8.380 nan 0.000 0.429 178 E N -0.585 119.723 120.200 0.179 0.000 2.051 178 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 178 E C 1.929 178.625 176.600 0.160 0.000 0.991 178 E CA 0.774 57.264 56.400 0.150 0.000 0.799 178 E CB -0.048 29.705 29.700 0.088 0.000 0.748 178 E HN 0.284 nan 8.360 nan 0.000 0.449 179 R N 0.666 121.253 120.500 0.145 0.000 2.148 179 R HA -0.058 4.281 4.340 -0.000 0.000 0.223 179 R C 2.397 178.836 176.300 0.232 0.000 1.088 179 R CA 0.356 56.554 56.100 0.163 0.000 0.985 179 R CB -0.718 29.617 30.300 0.059 0.000 0.880 179 R HN 0.190 nan 8.270 nan 0.000 0.451 180 L N 0.139 121.453 121.223 0.151 0.000 1.989 180 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 180 L C 1.821 178.525 176.870 -0.276 0.000 1.071 180 L CA 1.844 56.581 54.840 -0.172 0.000 0.749 180 L CB -0.765 41.053 42.059 -0.401 0.000 0.890 180 L HN -0.036 nan 8.230 nan 0.000 0.431 181 F N 0.186 120.113 119.950 -0.037 0.000 2.365 181 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 181 F C 2.393 178.183 175.800 -0.016 0.000 1.090 181 F CA 1.190 59.165 58.000 -0.042 0.000 1.408 181 F CB -0.448 38.528 39.000 -0.041 0.000 1.060 181 F HN 0.242 nan 8.300 nan 0.000 0.534 182 E N 0.241 120.540 120.200 0.164 0.000 2.015 182 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 182 E C 2.535 179.179 176.600 0.074 0.000 0.991 182 E CA 1.080 57.548 56.400 0.115 0.000 0.802 182 E CB -0.486 29.282 29.700 0.113 0.000 0.759 182 E HN 0.325 nan 8.360 nan 0.000 0.447 183 A N 1.547 124.413 122.820 0.077 0.000 1.917 183 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 183 A C 2.268 179.826 177.584 -0.042 0.000 1.182 183 A CA 1.398 53.449 52.037 0.022 0.000 0.633 183 A CB -0.843 18.142 19.000 -0.025 0.000 0.819 183 A HN 0.140 nan 8.150 nan 0.000 0.448 184 L N -1.114 120.072 121.223 -0.062 0.000 2.017 184 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 184 L C 2.689 179.559 176.870 0.000 0.000 1.073 184 L CA 1.493 56.325 54.840 -0.013 0.000 0.745 184 L CB -0.467 41.584 42.059 -0.012 0.000 0.894 184 L HN 0.247 nan 8.230 nan 0.000 0.432 185 K N 0.509 120.928 120.400 0.031 0.000 2.063 185 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 185 K C 1.857 178.431 176.600 -0.044 0.000 1.048 185 K CA 1.776 58.071 56.287 0.014 0.000 0.928 185 K CB -0.447 32.081 32.500 0.047 0.000 0.713 185 K HN 0.264 nan 8.250 nan 0.000 0.442 186 N N 1.006 119.686 118.700 -0.033 0.000 2.028 186 N HA -0.109 4.631 4.740 -0.000 0.000 0.194 186 N C 1.947 177.400 175.510 -0.096 0.000 1.050 186 N CA 1.890 54.912 53.050 -0.046 0.000 0.848 186 N CB -0.397 38.082 38.487 -0.014 0.000 1.038 186 N HN 0.129 nan 8.380 nan 0.000 0.423 187 I N 0.447 120.951 120.570 -0.110 0.000 2.113 187 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 187 I C 2.193 178.132 176.117 -0.296 0.000 1.064 187 I CA 1.691 62.896 61.300 -0.159 0.000 1.320 187 I CB -0.754 37.169 38.000 -0.127 0.000 1.028 187 I HN 0.347 nan 8.210 nan 0.000 0.406 188 N N 0.611 119.025 118.700 -0.477 0.000 2.132 188 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 188 N C 1.767 177.062 175.510 -0.359 0.000 1.015 188 N CA 2.480 55.109 53.050 -0.701 0.000 0.864 188 N CB -0.201 37.863 38.487 -0.704 0.000 1.006 188 N HN 0.561 nan 8.380 nan 0.000 0.430 189 T N -3.326 111.098 114.554 -0.216 0.000 2.937 189 T HA 0.089 4.438 4.350 -0.000 0.000 0.260 189 T C 0.986 175.620 174.700 -0.111 0.000 1.051 189 T CA 0.600 62.619 62.100 -0.135 0.000 1.141 189 T CB -0.161 68.654 68.868 -0.088 0.000 0.879 189 T HN 0.104 nan 8.240 nan 0.000 0.459 190 N N 1.687 120.322 118.700 -0.108 0.000 2.376 190 N HA 0.194 4.934 4.740 -0.000 0.000 0.249 190 N C 0.725 176.182 175.510 -0.088 0.000 1.140 190 N CA -0.051 52.952 53.050 -0.079 0.000 0.870 190 N CB 0.366 38.820 38.487 -0.055 0.000 1.124 190 N HN 0.375 nan 8.380 nan 0.000 0.505 191 N N 1.447 120.071 118.700 -0.126 0.000 2.333 191 N HA -0.034 4.705 4.740 -0.000 0.000 0.178 191 N C 0.957 176.417 175.510 -0.084 0.000 1.018 191 N CA 1.058 54.033 53.050 -0.126 0.000 0.882 191 N CB 0.099 38.462 38.487 -0.206 0.000 0.984 191 N HN 0.193 nan 8.380 nan 0.000 0.434 192 A N -1.258 121.516 122.820 -0.076 0.000 2.861 192 A HA -0.260 4.059 4.320 -0.000 0.000 0.261 192 A C 0.344 177.900 177.584 -0.047 0.000 1.351 192 A CA 1.639 53.645 52.037 -0.051 0.000 0.904 192 A CB -2.154 16.825 19.000 -0.036 0.000 1.076 192 A HN 0.621 nan 8.150 nan 0.000 0.729 193 Q N -2.924 116.838 119.800 -0.063 0.000 2.553 193 Q HA 0.553 4.893 4.340 -0.000 0.000 0.293 193 Q C 1.092 177.057 176.000 -0.059 0.000 1.038 193 Q CA -0.041 55.731 55.803 -0.052 0.000 0.777 193 Q CB 1.229 29.935 28.738 -0.052 0.000 1.487 193 Q HN 0.633 nan 8.270 nan 0.000 0.426 194 G N 0.640 109.415 108.800 -0.041 0.000 2.473 194 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.212 194 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.212 194 G C 0.029 174.937 174.900 0.014 0.000 1.211 194 G CA 0.307 45.387 45.100 -0.032 0.000 0.813 194 G HN 0.650 nan 8.290 nan 0.000 0.541 195 E N 0.713 120.898 120.200 -0.026 0.000 2.301 195 E HA 0.346 4.695 4.350 -0.000 0.000 0.275 195 E C -1.321 175.176 176.600 -0.171 0.000 1.030 195 E CA -0.809 55.551 56.400 -0.068 0.000 0.852 195 E CB 1.064 30.691 29.700 -0.122 0.000 1.060 195 E HN 0.495 nan 8.360 nan 0.000 0.401 196 Y N -0.162 119.873 120.300 -0.442 0.000 2.442 196 Y HA 0.558 5.108 4.550 -0.000 0.000 0.344 196 Y C -1.471 174.158 175.900 -0.453 0.000 0.976 196 Y CA -1.937 55.849 58.100 -0.523 0.000 1.040 196 Y CB 0.463 38.772 38.460 -0.253 0.000 1.228 196 Y HN 0.279 nan 8.280 nan 0.000 0.451 197 Y N 3.144 123.449 120.300 0.009 0.000 2.352 197 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 197 Y C 1.276 177.118 175.900 -0.096 0.000 1.166 197 Y CA -1.727 56.333 58.100 -0.067 0.000 1.182 197 Y CB 1.011 39.455 38.460 -0.028 0.000 1.216 197 Y HN 0.738 nan 8.280 nan 0.000 0.474 198 I N 1.612 122.189 120.570 0.011 0.000 2.423 198 I HA -0.235 3.934 4.170 -0.000 0.000 0.254 198 I C 2.125 178.130 176.117 -0.185 0.000 1.151 198 I CA 2.045 63.252 61.300 -0.155 0.000 1.421 198 I CB -0.659 37.229 38.000 -0.187 0.000 1.079 198 I HN 0.863 nan 8.210 nan 0.000 0.431 199 T N -3.442 111.079 114.554 -0.055 0.000 3.113 199 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 199 T C 1.574 176.265 174.700 -0.016 0.000 1.143 199 T CA 0.919 62.999 62.100 -0.034 0.000 1.090 199 T CB -0.509 68.401 68.868 0.070 0.000 0.922 199 T HN 0.308 nan 8.240 nan 0.000 0.521 200 D N 1.227 121.622 120.400 -0.008 0.000 2.183 200 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 200 D C 2.192 178.421 176.300 -0.118 0.000 0.969 200 D CA 0.600 54.588 54.000 -0.019 0.000 0.842 200 D CB -0.067 40.739 40.800 0.009 0.000 0.957 200 D HN 0.319 nan 8.370 nan 0.000 0.484 201 V N 1.760 121.537 119.914 -0.229 0.000 2.490 201 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 201 V C 2.364 178.123 176.094 -0.558 0.000 1.061 201 V CA 0.856 62.885 62.300 -0.452 0.000 1.064 201 V CB -0.203 31.227 31.823 -0.654 0.000 0.670 201 V HN 0.210 nan 8.190 nan 0.000 0.461 202 I N 1.096 121.501 120.570 -0.275 0.000 2.493 202 I HA -0.099 4.071 4.170 -0.000 0.000 0.254 202 I C 2.510 178.600 176.117 -0.046 0.000 1.160 202 I CA 1.736 62.962 61.300 -0.124 0.000 1.445 202 I CB -1.750 36.260 38.000 0.018 0.000 1.086 202 I HN 0.382 nan 8.210 nan 0.000 0.433 203 G N 1.233 110.001 108.800 -0.053 0.000 2.394 203 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 203 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 203 G C 1.622 176.536 174.900 0.023 0.000 1.165 203 G CA 0.125 45.229 45.100 0.007 0.000 0.784 203 G HN 0.157 nan 8.290 nan 0.000 0.535 204 I N 0.948 121.501 120.570 -0.029 0.000 2.226 204 I HA -0.052 4.117 4.170 -0.000 0.000 0.245 204 I C 2.391 178.649 176.117 0.235 0.000 1.100 204 I CA 0.715 62.048 61.300 0.054 0.000 1.374 204 I CB -1.223 36.782 38.000 0.008 0.000 1.057 204 I HN 0.063 nan 8.210 nan 0.000 0.413 205 F N 0.846 120.837 119.950 0.068 0.000 2.451 205 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 205 F C 2.541 178.386 175.800 0.075 0.000 1.101 205 F CA 0.653 58.702 58.000 0.082 0.000 1.436 205 F CB -1.047 38.023 39.000 0.118 0.000 1.074 205 F HN 0.115 nan 8.300 nan 0.000 0.553 206 R N 1.148 121.794 120.500 0.244 0.000 2.062 206 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 206 R C 1.946 178.321 176.300 0.125 0.000 1.125 206 R CA 1.212 57.408 56.100 0.160 0.000 0.966 206 R CB -0.372 29.999 30.300 0.118 0.000 0.861 206 R HN 0.302 nan 8.270 nan 0.000 0.433 207 E N -0.293 119.978 120.200 0.117 0.000 2.038 207 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 207 E C 1.601 178.254 176.600 0.089 0.000 1.000 207 E CA 2.057 58.511 56.400 0.089 0.000 0.803 207 E CB -0.243 29.504 29.700 0.078 0.000 0.750 207 E HN 0.483 nan 8.360 nan 0.000 0.448 208 T N -2.108 112.514 114.554 0.114 0.000 3.163 208 T HA 0.095 4.445 4.350 -0.000 0.000 0.260 208 T C 1.491 176.234 174.700 0.071 0.000 1.156 208 T CA 0.602 62.755 62.100 0.090 0.000 1.072 208 T CB -0.060 68.871 68.868 0.104 0.000 0.937 208 T HN 0.360 nan 8.240 nan 0.000 0.528 209 G N 1.001 109.853 108.800 0.087 0.000 2.168 209 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 209 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 209 G C -0.202 174.732 174.900 0.058 0.000 0.997 209 G CA 0.273 45.416 45.100 0.071 0.000 0.708 209 G HN 0.682 nan 8.290 nan 0.000 0.520 210 E N -0.171 120.064 120.200 0.059 0.000 2.392 210 E HA 0.337 4.687 4.350 -0.000 0.000 0.259 210 E C 0.623 177.254 176.600 0.052 0.000 1.108 210 E CA -0.407 55.987 56.400 -0.011 0.000 0.916 210 E CB 0.644 30.226 29.700 -0.196 0.000 0.989 210 E HN 0.255 nan 8.360 nan 0.000 0.432 211 K N 1.464 121.879 120.400 0.025 0.000 2.383 211 K HA 0.145 4.465 4.320 -0.000 0.000 0.286 211 K C -1.316 175.374 176.600 0.149 0.000 1.051 211 K CA -0.133 56.201 56.287 0.078 0.000 0.974 211 K CB 0.430 32.958 32.500 0.048 0.000 0.968 211 K HN 0.160 nan 8.250 nan 0.000 0.475 212 V N 4.181 124.208 119.914 0.189 0.000 2.380 212 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 212 V C 0.538 176.764 176.094 0.219 0.000 1.015 212 V CA -0.873 61.571 62.300 0.241 0.000 0.834 212 V CB 1.313 33.290 31.823 0.258 0.000 1.009 212 V HN 0.959 nan 8.190 nan 0.000 0.428 213 G N 3.057 112.014 108.800 0.261 0.000 2.531 213 G HA2 0.814 4.774 3.960 -0.000 0.000 0.313 213 G HA3 0.814 4.774 3.960 -0.000 0.000 0.313 213 G C -0.587 174.440 174.900 0.212 0.000 1.238 213 G CA -0.240 45.051 45.100 0.319 0.000 0.994 213 G HN 1.173 nan 8.290 nan 0.000 0.493 214 A N -0.817 122.067 122.820 0.108 0.000 2.456 214 A HA 0.542 4.861 4.320 -0.000 0.000 0.288 214 A C -1.748 175.473 177.584 -0.605 0.000 1.042 214 A CA -0.529 51.413 52.037 -0.160 0.000 0.738 214 A CB 1.107 20.064 19.000 -0.072 0.000 1.266 214 A HN 0.849 nan 8.150 nan 0.000 0.407 215 Y N 2.158 121.960 120.300 -0.829 0.000 2.326 215 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 215 Y C 0.157 175.781 175.900 -0.459 0.000 1.023 215 Y CA 0.092 57.611 58.100 -0.968 0.000 1.143 215 Y CB 1.389 39.376 38.460 -0.787 0.000 1.183 215 Y HN 0.580 nan 8.280 nan 0.000 0.485 216 T N 7.630 121.614 114.554 -0.950 0.000 2.749 216 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 216 T C -0.048 174.226 174.700 -0.710 0.000 0.970 216 T CA -0.614 61.116 62.100 -0.617 0.000 0.980 216 T CB 0.388 69.018 68.868 -0.397 0.000 0.924 216 T HN 0.547 nan 8.240 nan 0.000 0.456 217 L N 3.984 124.990 121.223 -0.362 0.000 2.439 217 L HA 0.196 4.536 4.340 -0.000 0.000 0.269 217 L C 1.914 178.688 176.870 -0.160 0.000 1.179 217 L CA -0.687 54.034 54.840 -0.198 0.000 0.828 217 L CB 0.680 42.696 42.059 -0.073 0.000 1.106 217 L HN 0.662 nan 8.230 nan 0.000 0.467 218 K N 0.693 121.029 120.400 -0.107 0.000 2.062 218 K HA -0.015 4.304 4.320 -0.000 0.000 0.205 218 K C 0.288 176.863 176.600 -0.042 0.000 1.051 218 K CA 0.714 56.955 56.287 -0.076 0.000 0.941 218 K CB -0.182 32.288 32.500 -0.050 0.000 0.719 218 K HN 0.450 nan 8.250 nan 0.000 0.440 219 D N 0.367 120.748 120.400 -0.031 0.000 2.329 219 D HA 0.079 4.719 4.640 -0.000 0.000 0.232 219 D C 0.139 176.441 176.300 0.004 0.000 1.088 219 D CA -0.674 53.318 54.000 -0.014 0.000 0.835 219 D CB 0.743 41.517 40.800 -0.043 0.000 1.078 219 D HN -0.090 nan 8.370 nan 0.000 0.495 220 F N 3.738 123.630 119.950 -0.097 0.000 2.216 220 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 220 F C 1.442 177.193 175.800 -0.082 0.000 1.085 220 F CA 1.250 59.186 58.000 -0.107 0.000 1.326 220 F CB 0.284 39.211 39.000 -0.123 0.000 1.027 220 F HN 0.332 nan 8.300 nan 0.000 0.497 221 D N 0.316 120.554 120.400 -0.270 0.000 2.264 221 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 221 D C 2.006 178.126 176.300 -0.300 0.000 0.966 221 D CA 1.224 55.023 54.000 -0.335 0.000 0.864 221 D CB -0.435 40.283 40.800 -0.136 0.000 0.933 221 D HN 0.612 nan 8.370 nan 0.000 0.499 222 E N 1.114 121.178 120.200 -0.227 0.000 2.338 222 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 222 E C 1.536 178.015 176.600 -0.201 0.000 1.007 222 E CA 0.859 57.154 56.400 -0.175 0.000 0.849 222 E CB 0.144 29.775 29.700 -0.115 0.000 0.774 222 E HN 0.156 nan 8.360 nan 0.000 0.506 223 S N 0.181 115.704 115.700 -0.295 0.000 2.558 223 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 223 S C 0.798 175.253 174.600 -0.242 0.000 0.975 223 S CA -0.472 57.573 58.200 -0.257 0.000 0.912 223 S CB -0.311 62.729 63.200 -0.266 0.000 0.776 223 S HN 0.299 nan 8.310 nan 0.000 0.526 224 L N 3.139 124.190 121.223 -0.288 0.000 2.706 224 L HA 0.314 4.653 4.340 -0.000 0.000 0.282 224 L C 0.522 177.311 176.870 -0.136 0.000 1.219 224 L CA 0.705 55.420 54.840 -0.208 0.000 0.935 224 L CB -0.331 41.614 42.059 -0.190 0.000 1.204 224 L HN 0.289 nan 8.230 nan 0.000 0.491 225 G N 5.028 113.764 108.800 -0.107 0.000 2.335 225 G HA2 0.527 4.487 3.960 -0.000 0.000 0.316 225 G HA3 0.527 4.487 3.960 -0.000 0.000 0.316 225 G C -1.020 173.825 174.900 -0.091 0.000 1.129 225 G CA -0.603 44.442 45.100 -0.093 0.000 0.899 225 G HN 0.539 nan 8.290 nan 0.000 0.448 226 V N 3.598 123.462 119.914 -0.083 0.000 2.368 226 V HA 0.167 4.287 4.120 -0.000 0.000 0.266 226 V C 0.297 176.341 176.094 -0.083 0.000 1.045 226 V CA -0.561 61.690 62.300 -0.082 0.000 0.899 226 V CB 1.044 32.821 31.823 -0.076 0.000 1.006 226 V HN 0.785 nan 8.190 nan 0.000 0.470 227 N N 2.747 121.394 118.700 -0.088 0.000 2.332 227 N HA 0.100 4.839 4.740 -0.000 0.000 0.190 227 N C 0.073 175.527 175.510 -0.093 0.000 1.117 227 N CA 0.218 53.216 53.050 -0.087 0.000 0.883 227 N CB 1.031 39.465 38.487 -0.089 0.000 1.089 227 N HN 0.869 nan 8.380 nan 0.000 0.480 228 D N -1.520 118.824 120.400 -0.093 0.000 2.744 228 D HA 0.279 4.919 4.640 -0.000 0.000 0.304 228 D C 0.579 176.819 176.300 -0.101 0.000 1.179 228 D CA -0.598 53.345 54.000 -0.095 0.000 1.024 228 D CB 0.962 41.721 40.800 -0.068 0.000 1.453 228 D HN -0.287 nan 8.370 nan 0.000 0.529 229 R N -0.449 119.996 120.500 -0.092 0.000 2.235 229 R HA 0.074 4.413 4.340 -0.000 0.000 0.213 229 R C 1.705 177.977 176.300 -0.047 0.000 1.059 229 R CA 0.420 56.474 56.100 -0.076 0.000 0.997 229 R CB -0.271 29.993 30.300 -0.061 0.000 0.884 229 R HN 0.250 nan 8.270 nan 0.000 0.462 230 V N 1.012 120.901 119.914 -0.041 0.000 2.307 230 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 230 V C 2.425 178.500 176.094 -0.031 0.000 1.045 230 V CA 2.076 64.360 62.300 -0.027 0.000 1.024 230 V CB -0.549 31.262 31.823 -0.020 0.000 0.651 230 V HN 0.363 nan 8.190 nan 0.000 0.449 231 A N -0.463 122.331 122.820 -0.044 0.000 1.969 231 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 231 A C 2.118 179.670 177.584 -0.055 0.000 1.169 231 A CA 1.639 53.646 52.037 -0.051 0.000 0.635 231 A CB -0.489 18.473 19.000 -0.063 0.000 0.810 231 A HN 0.449 nan 8.150 nan 0.000 0.445 232 L N -0.164 121.025 121.223 -0.057 0.000 2.042 232 L HA -0.107 4.232 4.340 -0.000 0.000 0.210 232 L C 2.649 179.503 176.870 -0.027 0.000 1.076 232 L CA 2.215 57.026 54.840 -0.047 0.000 0.749 232 L CB -0.624 41.404 42.059 -0.051 0.000 0.893 232 L HN 0.331 nan 8.230 nan 0.000 0.432 233 A N -1.876 120.932 122.820 -0.020 0.000 1.898 233 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 233 A C 2.259 179.838 177.584 -0.009 0.000 1.181 233 A CA 2.066 54.100 52.037 -0.004 0.000 0.620 233 A CB -1.148 17.852 19.000 0.000 0.000 0.819 233 A HN 0.490 nan 8.150 nan 0.000 0.442 234 T N 0.344 114.886 114.554 -0.021 0.000 2.759 234 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 234 T C 2.154 176.826 174.700 -0.045 0.000 1.042 234 T CA 1.555 63.638 62.100 -0.028 0.000 1.140 234 T CB -0.374 68.473 68.868 -0.034 0.000 0.864 234 T HN 0.593 nan 8.240 nan 0.000 0.455 235 A N 1.413 124.199 122.820 -0.057 0.000 1.898 235 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 235 A C 2.294 179.835 177.584 -0.071 0.000 1.181 235 A CA 1.145 53.132 52.037 -0.084 0.000 0.620 235 A CB -0.368 18.573 19.000 -0.099 0.000 0.819 235 A HN 0.395 nan 8.150 nan 0.000 0.442 236 E N -0.312 119.868 120.200 -0.032 0.000 2.110 236 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 236 E C 2.297 178.904 176.600 0.011 0.000 0.988 236 E CA 1.219 57.620 56.400 0.002 0.000 0.804 236 E CB -0.219 29.503 29.700 0.037 0.000 0.745 236 E HN 0.583 nan 8.360 nan 0.000 0.458 237 S N 0.264 115.967 115.700 0.004 0.000 2.368 237 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 237 S C 2.163 176.748 174.600 -0.025 0.000 1.030 237 S CA 1.139 59.341 58.200 0.004 0.000 0.999 237 S CB -0.065 63.137 63.200 0.002 0.000 0.844 237 S HN 0.049 nan 8.310 nan 0.000 0.459 238 V N 1.591 121.477 119.914 -0.046 0.000 2.307 238 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 238 V C 2.528 178.583 176.094 -0.066 0.000 1.045 238 V CA 2.047 64.307 62.300 -0.065 0.000 1.024 238 V CB -0.661 31.110 31.823 -0.086 0.000 0.651 238 V HN 0.486 nan 8.190 nan 0.000 0.449 239 M N 0.242 119.800 119.600 -0.070 0.000 2.117 239 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 239 M C 2.218 178.507 176.300 -0.018 0.000 1.065 239 M CA 1.807 57.071 55.300 -0.060 0.000 1.114 239 M CB -0.782 31.762 32.600 -0.093 0.000 1.361 239 M HN 0.212 nan 8.290 nan 0.000 0.408 240 R N -0.678 119.819 120.500 -0.005 0.000 2.091 240 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 240 R C 2.455 178.730 176.300 -0.041 0.000 1.136 240 R CA 1.979 58.080 56.100 0.001 0.000 0.959 240 R CB -0.352 29.956 30.300 0.012 0.000 0.856 240 R HN 0.416 nan 8.270 nan 0.000 0.437 241 R N 0.240 120.707 120.500 -0.054 0.000 2.092 241 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 241 R C 2.460 178.726 176.300 -0.056 0.000 1.119 241 R CA 1.570 57.626 56.100 -0.074 0.000 0.970 241 R CB -0.192 30.064 30.300 -0.073 0.000 0.864 241 R HN 0.187 nan 8.270 nan 0.000 0.440 242 R N 0.522 120.993 120.500 -0.049 0.000 2.070 242 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 242 R C 2.227 178.516 176.300 -0.018 0.000 1.137 242 R CA 1.831 57.910 56.100 -0.035 0.000 0.945 242 R CB -0.329 29.945 30.300 -0.045 0.000 0.845 242 R HN 0.252 nan 8.270 nan 0.000 0.430 243 I N 1.486 122.041 120.570 -0.026 0.000 2.163 243 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 243 I C 1.637 177.717 176.117 -0.063 0.000 1.085 243 I CA 1.310 62.584 61.300 -0.043 0.000 1.347 243 I CB -0.408 37.619 38.000 0.046 0.000 1.044 243 I HN 0.267 nan 8.210 nan 0.000 0.408 244 N N -0.275 118.386 118.700 -0.066 0.000 2.331 244 N HA -0.200 4.540 4.740 -0.000 0.000 0.180 244 N C 1.741 177.050 175.510 -0.335 0.000 1.019 244 N CA 1.057 53.942 53.050 -0.275 0.000 0.881 244 N CB -0.572 37.595 38.487 -0.534 0.000 0.972 244 N HN 0.453 nan 8.380 nan 0.000 0.435 245 H N 1.317 120.238 119.070 -0.249 0.000 2.293 245 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 245 H C 1.683 176.931 175.328 -0.134 0.000 1.082 245 H CA 1.804 57.740 56.048 -0.187 0.000 1.308 245 H CB 0.187 29.868 29.762 -0.135 0.000 1.375 245 H HN 0.047 nan 8.280 nan 0.000 0.495 246 K N -0.787 119.531 120.400 -0.137 0.000 2.063 246 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 246 K C 2.199 178.695 176.600 -0.174 0.000 1.048 246 K CA 1.419 57.601 56.287 -0.175 0.000 0.928 246 K CB -0.133 32.258 32.500 -0.181 0.000 0.713 246 K HN 0.487 nan 8.250 nan 0.000 0.442 247 H N 0.370 119.424 119.070 -0.027 0.000 2.353 247 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 247 H C 2.129 177.499 175.328 0.070 0.000 1.090 247 H CA 1.354 57.450 56.048 0.080 0.000 1.327 247 H CB -0.112 29.814 29.762 0.273 0.000 1.383 247 H HN 0.206 nan 8.280 nan 0.000 0.508 248 M N -0.240 119.398 119.600 0.063 0.000 2.086 248 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 248 M C 2.540 178.801 176.300 -0.064 0.000 1.067 248 M CA 1.022 56.327 55.300 0.008 0.000 1.116 248 M CB -0.189 32.320 32.600 -0.152 0.000 1.348 248 M HN -0.006 nan 8.290 nan 0.000 0.407 249 V N 0.702 120.502 119.914 -0.190 0.000 2.469 249 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 249 V C 1.762 177.826 176.094 -0.051 0.000 1.064 249 V CA 1.738 63.948 62.300 -0.150 0.000 1.066 249 V CB -0.908 30.799 31.823 -0.192 0.000 0.667 249 V HN 0.575 nan 8.190 nan 0.000 0.461 250 N N -0.428 118.264 118.700 -0.014 0.000 2.449 250 N HA 0.049 4.789 4.740 -0.000 0.000 0.191 250 N C 1.270 176.810 175.510 0.049 0.000 1.161 250 N CA 0.629 53.696 53.050 0.029 0.000 0.863 250 N CB 0.286 38.811 38.487 0.063 0.000 0.980 250 N HN 0.595 nan 8.380 nan 0.000 0.458 251 G N 0.125 108.953 108.800 0.045 0.000 2.144 251 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 251 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 251 G C -0.210 174.724 174.900 0.057 0.000 0.988 251 G CA -0.102 45.024 45.100 0.043 0.000 0.659 251 G HN 0.154 nan 8.290 nan 0.000 0.522 252 V N 1.137 121.119 119.914 0.114 0.000 2.427 252 V HA 0.667 4.786 4.120 -0.000 0.000 0.286 252 V C 0.710 176.901 176.094 0.162 0.000 1.034 252 V CA -0.314 62.044 62.300 0.096 0.000 0.893 252 V CB 1.761 33.659 31.823 0.125 0.000 0.982 252 V HN 0.296 nan 8.190 nan 0.000 0.452 253 S N 4.388 120.102 115.700 0.024 0.000 2.499 253 S HA 0.668 5.138 4.470 -0.000 0.000 0.279 253 S C -0.786 173.808 174.600 -0.009 0.000 1.219 253 S CA -0.181 58.060 58.200 0.069 0.000 1.062 253 S CB 0.260 63.461 63.200 0.002 0.000 0.978 253 S HN 0.442 nan 8.310 nan 0.000 0.489 254 F N 2.268 122.199 119.950 -0.031 0.000 2.460 254 F HA 0.337 4.864 4.527 -0.000 0.000 0.341 254 F C 1.056 176.837 175.800 -0.032 0.000 1.130 254 F CA -0.878 57.099 58.000 -0.038 0.000 0.962 254 F CB 1.085 40.061 39.000 -0.039 0.000 1.171 254 F HN 0.335 nan 8.300 nan 0.000 0.436 255 V N 1.716 121.686 119.914 0.094 0.000 2.332 255 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 255 V C 0.665 176.807 176.094 0.081 0.000 1.055 255 V CA 1.702 64.040 62.300 0.063 0.000 1.038 255 V CB -0.445 31.392 31.823 0.022 0.000 0.651 255 V HN 0.731 nan 8.190 nan 0.000 0.450 256 N N -0.524 118.239 118.700 0.104 0.000 2.653 256 N HA 0.211 4.951 4.740 -0.000 0.000 0.261 256 N C -2.102 173.451 175.510 0.073 0.000 1.216 256 N CA -1.598 51.492 53.050 0.067 0.000 0.784 256 N CB 1.719 40.226 38.487 0.034 0.000 1.327 256 N HN 0.035 nan 8.380 nan 0.000 0.539 257 P HA -0.036 nan 4.420 nan 0.000 0.230 257 P C 0.406 177.624 177.300 -0.136 0.000 1.158 257 P CA 0.816 63.852 63.100 -0.107 0.000 0.769 257 P CB 0.633 32.093 31.700 -0.400 0.000 0.807 258 E N -0.255 119.891 120.200 -0.090 0.000 2.481 258 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 258 E C 1.106 177.630 176.600 -0.126 0.000 1.047 258 E CA 0.339 56.687 56.400 -0.087 0.000 0.867 258 E CB 0.122 29.799 29.700 -0.038 0.000 0.858 258 E HN 0.240 nan 8.360 nan 0.000 0.513 259 A N 0.689 123.398 122.820 -0.186 0.000 2.663 259 A HA 0.285 4.605 4.320 -0.000 0.000 0.273 259 A C -0.113 177.099 177.584 -0.620 0.000 0.932 259 A CA -0.353 51.504 52.037 -0.299 0.000 1.055 259 A CB 0.382 19.381 19.000 -0.001 0.000 1.206 259 A HN -0.080 nan 8.150 nan 0.000 0.485 260 T N 0.219 114.323 114.554 -0.750 0.000 2.861 260 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 260 T C -1.350 172.907 174.700 -0.737 0.000 1.003 260 T CA -0.063 61.733 62.100 -0.506 0.000 0.977 260 T CB 0.803 69.683 68.868 0.019 0.000 0.996 260 T HN 0.212 nan 8.240 nan 0.000 0.448 261 Y N 2.593 122.918 120.300 0.042 0.000 2.575 261 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 261 Y C -0.044 175.858 175.900 0.004 0.000 0.979 261 Y CA -1.000 57.108 58.100 0.014 0.000 1.286 261 Y CB 0.231 38.670 38.460 -0.035 0.000 1.093 261 Y HN 0.447 nan 8.280 nan 0.000 0.501 262 I N 3.084 123.731 120.570 0.128 0.000 2.406 262 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 262 I C -0.392 175.804 176.117 0.131 0.000 0.999 262 I CA -0.872 60.498 61.300 0.118 0.000 1.124 262 I CB 1.252 39.344 38.000 0.153 0.000 1.289 262 I HN 0.422 nan 8.210 nan 0.000 0.441 263 D N 3.756 124.216 120.400 0.100 0.000 2.378 263 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 263 D C 1.073 177.443 176.300 0.117 0.000 1.180 263 D CA 0.043 54.102 54.000 0.098 0.000 0.895 263 D CB 1.150 41.990 40.800 0.066 0.000 1.192 263 D HN 0.463 nan 8.370 nan 0.000 0.438 264 I N 0.813 121.448 120.570 0.107 0.000 2.335 264 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 264 I C 1.064 177.228 176.117 0.079 0.000 1.129 264 I CA 1.636 62.996 61.300 0.099 0.000 1.402 264 I CB 0.186 38.243 38.000 0.096 0.000 1.069 264 I HN 0.230 nan 8.210 nan 0.000 0.424 265 D N -0.088 120.352 120.400 0.066 0.000 2.349 265 D HA 0.146 4.786 4.640 -0.000 0.000 0.214 265 D C 0.428 176.773 176.300 0.076 0.000 1.063 265 D CA 0.149 54.184 54.000 0.059 0.000 0.847 265 D CB 0.185 41.007 40.800 0.036 0.000 0.933 265 D HN 0.092 nan 8.370 nan 0.000 0.513 266 V N 1.895 121.868 119.914 0.099 0.000 2.673 266 V HA -0.039 4.080 4.120 -0.000 0.000 0.303 266 V C 0.699 176.875 176.094 0.136 0.000 1.046 266 V CA 0.312 62.668 62.300 0.093 0.000 1.126 266 V CB 0.774 32.643 31.823 0.076 0.000 0.934 266 V HN -0.011 nan 8.190 nan 0.000 0.487 267 E N 5.342 125.594 120.200 0.086 0.000 2.166 267 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 267 E C -0.982 175.642 176.600 0.040 0.000 0.941 267 E CA -0.491 55.968 56.400 0.099 0.000 0.784 267 E CB 2.128 31.865 29.700 0.063 0.000 1.115 267 E HN 0.520 nan 8.360 nan 0.000 0.399 268 I N 2.041 122.642 120.570 0.051 0.000 2.512 268 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 268 I C -0.200 175.926 176.117 0.015 0.000 1.069 268 I CA -0.895 60.379 61.300 -0.043 0.000 1.056 268 I CB 1.858 39.713 38.000 -0.241 0.000 1.229 268 I HN 0.512 nan 8.210 nan 0.000 0.429 269 A N 7.391 130.208 122.820 -0.005 0.000 2.386 269 A HA 0.607 4.927 4.320 -0.000 0.000 0.248 269 A C -2.459 175.128 177.584 0.004 0.000 1.082 269 A CA -1.051 50.991 52.037 0.008 0.000 0.789 269 A CB -0.333 18.665 19.000 -0.003 0.000 1.025 269 A HN 0.404 nan 8.150 nan 0.000 0.490 270 P HA 0.155 nan 4.420 nan 0.000 0.268 270 P C 0.120 177.418 177.300 -0.003 0.000 1.208 270 P CA 0.369 63.478 63.100 0.015 0.000 0.777 270 P CB 0.325 32.035 31.700 0.018 0.000 0.875 271 E N -2.689 117.508 120.200 -0.006 0.000 4.071 271 E HA -0.165 4.185 4.350 -0.000 0.000 0.355 271 E C -0.203 176.373 176.600 -0.040 0.000 0.653 271 E CA 0.240 56.630 56.400 -0.018 0.000 1.298 271 E CB -1.577 28.115 29.700 -0.014 0.000 1.712 271 E HN 0.179 nan 8.360 nan 0.000 0.416 272 V N 1.833 121.712 119.914 -0.059 0.000 2.740 272 V HA -0.031 4.089 4.120 -0.000 0.000 0.303 272 V C 0.649 176.663 176.094 -0.134 0.000 1.054 272 V CA 0.956 63.197 62.300 -0.099 0.000 1.106 272 V CB 1.202 32.948 31.823 -0.128 0.000 0.957 272 V HN 0.098 nan 8.190 nan 0.000 0.486 273 Q N 4.865 124.578 119.800 -0.144 0.000 2.333 273 Q HA 0.591 4.931 4.340 -0.000 0.000 0.268 273 Q C -1.154 174.716 176.000 -0.218 0.000 1.007 273 Q CA -0.397 55.310 55.803 -0.160 0.000 0.810 273 Q CB 2.473 31.152 28.738 -0.098 0.000 1.264 273 Q HN 0.606 nan 8.270 nan 0.000 0.452 274 I N 2.071 122.445 120.570 -0.326 0.000 2.410 274 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 274 I C 0.341 176.315 176.117 -0.237 0.000 1.009 274 I CA -0.581 60.503 61.300 -0.360 0.000 1.111 274 I CB 1.489 39.084 38.000 -0.675 0.000 1.262 274 I HN 0.467 nan 8.210 nan 0.000 0.443 275 E N 3.581 123.698 120.200 -0.139 0.000 2.391 275 E HA 0.448 4.798 4.350 -0.000 0.000 0.255 275 E C 0.168 176.739 176.600 -0.048 0.000 1.187 275 E CA -0.542 55.817 56.400 -0.069 0.000 0.941 275 E CB 0.928 30.599 29.700 -0.047 0.000 1.010 275 E HN 0.696 nan 8.360 nan 0.000 0.458 276 A N 1.541 124.358 122.820 -0.006 0.000 2.386 276 A HA 0.033 4.353 4.320 -0.000 0.000 0.246 276 A C 0.674 178.279 177.584 0.035 0.000 1.089 276 A CA 0.192 52.239 52.037 0.015 0.000 0.790 276 A CB 0.037 19.056 19.000 0.032 0.000 1.042 276 A HN 0.929 nan 8.150 nan 0.000 0.497 277 N N -1.160 117.583 118.700 0.072 0.000 2.738 277 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 277 N C -0.867 174.729 175.510 0.143 0.000 1.047 277 N CA 0.540 53.703 53.050 0.188 0.000 0.707 277 N CB -0.703 37.880 38.487 0.161 0.000 0.937 277 N HN 0.432 nan 8.380 nan 0.000 0.545 278 V N 2.381 122.346 119.914 0.085 0.000 2.483 278 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 278 V C 0.574 176.701 176.094 0.055 0.000 1.035 278 V CA -0.506 61.813 62.300 0.032 0.000 0.896 278 V CB 1.883 33.675 31.823 -0.053 0.000 0.986 278 V HN 0.135 nan 8.190 nan 0.000 0.447 279 I N 6.122 126.672 120.570 -0.033 0.000 2.382 279 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 279 I C -0.832 175.160 176.117 -0.208 0.000 1.002 279 I CA -0.385 60.815 61.300 -0.167 0.000 1.135 279 I CB 1.448 39.107 38.000 -0.568 0.000 1.288 279 I HN 0.295 nan 8.210 nan 0.000 0.448 280 L N 7.060 128.217 121.223 -0.110 0.000 2.319 280 L HA 0.548 4.887 4.340 -0.000 0.000 0.281 280 L C -0.352 176.491 176.870 -0.046 0.000 1.005 280 L CA -0.604 54.193 54.840 -0.071 0.000 0.828 280 L CB 1.570 43.600 42.059 -0.048 0.000 1.227 280 L HN 0.551 nan 8.230 nan 0.000 0.415 281 K N 1.404 121.784 120.400 -0.033 0.000 2.340 281 K HA 0.771 5.090 4.320 -0.000 0.000 0.244 281 K C 0.426 177.046 176.600 0.032 0.000 0.973 281 K CA -0.257 56.032 56.287 0.004 0.000 0.828 281 K CB 2.319 34.825 32.500 0.009 0.000 1.226 281 K HN 0.673 nan 8.250 nan 0.000 0.437 282 G N 1.156 109.978 108.800 0.038 0.000 2.596 282 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.295 282 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.295 282 G C -0.555 174.366 174.900 0.035 0.000 1.240 282 G CA -0.194 44.928 45.100 0.038 0.000 0.985 282 G HN 0.497 nan 8.290 nan 0.000 0.555 283 Q N 1.791 121.611 119.800 0.033 0.000 3.006 283 Q HA 0.415 4.755 4.340 -0.000 0.000 0.260 283 Q C 0.141 176.157 176.000 0.027 0.000 1.356 283 Q CA 0.365 56.186 55.803 0.029 0.000 1.070 283 Q CB 0.009 28.762 28.738 0.025 0.000 1.507 283 Q HN 0.471 nan 8.270 nan 0.000 0.568 284 T N 1.340 115.911 114.554 0.027 0.000 2.859 284 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 284 T C -0.265 174.443 174.700 0.014 0.000 1.005 284 T CA -0.529 61.583 62.100 0.019 0.000 1.025 284 T CB 1.707 70.584 68.868 0.016 0.000 0.977 284 T HN 0.233 nan 8.240 nan 0.000 0.458 285 K N 3.154 123.558 120.400 0.006 0.000 2.482 285 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 285 K C -1.533 175.059 176.600 -0.014 0.000 0.936 285 K CA -0.751 55.537 56.287 0.001 0.000 0.791 285 K CB 1.032 33.537 32.500 0.009 0.000 1.213 285 K HN 0.363 nan 8.250 nan 0.000 0.428 286 I N 3.258 123.812 120.570 -0.027 0.000 2.436 286 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 286 I C 0.812 176.909 176.117 -0.034 0.000 1.010 286 I CA -0.566 60.709 61.300 -0.041 0.000 1.098 286 I CB 1.006 38.960 38.000 -0.075 0.000 1.266 286 I HN 0.813 nan 8.210 nan 0.000 0.434 287 G N 3.873 112.656 108.800 -0.028 0.000 2.599 287 G HA2 0.496 4.456 3.960 -0.000 0.000 0.264 287 G HA3 0.496 4.456 3.960 -0.000 0.000 0.264 287 G C 0.091 174.975 174.900 -0.027 0.000 1.200 287 G CA -0.396 44.691 45.100 -0.021 0.000 0.896 287 G HN 0.801 nan 8.290 nan 0.000 0.536 288 A N -0.491 122.318 122.820 -0.019 0.000 2.531 288 A HA 0.410 4.730 4.320 -0.000 0.000 0.236 288 A C 0.955 178.524 177.584 -0.025 0.000 1.062 288 A CA 0.924 52.949 52.037 -0.020 0.000 0.760 288 A CB -0.284 18.709 19.000 -0.012 0.000 0.995 288 A HN 1.057 nan 8.150 nan 0.000 0.501 289 E N -0.654 119.527 120.200 -0.030 0.000 3.547 289 E HA -0.179 4.170 4.350 -0.000 0.000 0.300 289 E C 0.041 176.616 176.600 -0.041 0.000 0.857 289 E CA 1.174 57.555 56.400 -0.033 0.000 1.039 289 E CB -2.035 27.650 29.700 -0.024 0.000 1.524 289 E HN 0.764 nan 8.360 nan 0.000 0.457 290 T N 0.703 115.229 114.554 -0.048 0.000 2.930 290 T HA 0.292 4.642 4.350 -0.000 0.000 0.306 290 T C 0.203 174.861 174.700 -0.070 0.000 1.045 290 T CA -0.093 61.975 62.100 -0.053 0.000 1.134 290 T CB 1.342 70.177 68.868 -0.055 0.000 0.961 290 T HN -0.022 nan 8.240 nan 0.000 0.545 291 V N 4.972 124.846 119.914 -0.065 0.000 2.417 291 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 291 V C -0.211 175.834 176.094 -0.082 0.000 1.024 291 V CA -0.728 61.526 62.300 -0.076 0.000 0.861 291 V CB 1.368 33.155 31.823 -0.060 0.000 0.985 291 V HN 0.657 nan 8.190 nan 0.000 0.436 292 L N 5.173 126.334 121.223 -0.104 0.000 2.316 292 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 292 L C 0.535 177.351 176.870 -0.090 0.000 1.006 292 L CA -0.347 54.435 54.840 -0.097 0.000 0.836 292 L CB 1.962 43.950 42.059 -0.118 0.000 1.221 292 L HN 0.789 nan 8.230 nan 0.000 0.418 293 T N -1.006 113.504 114.554 -0.072 0.000 2.874 293 T HA 0.174 4.524 4.350 -0.000 0.000 0.281 293 T C 0.458 175.130 174.700 -0.046 0.000 0.994 293 T CA -0.762 61.300 62.100 -0.062 0.000 1.015 293 T CB 1.192 70.021 68.868 -0.066 0.000 1.028 293 T HN 0.489 nan 8.240 nan 0.000 0.523 294 N N 0.570 119.252 118.700 -0.030 0.000 2.223 294 N HA 0.037 4.777 4.740 -0.000 0.000 0.271 294 N C 1.456 176.969 175.510 0.006 0.000 1.315 294 N CA 1.997 55.047 53.050 -0.001 0.000 0.835 294 N CB -0.109 38.383 38.487 0.010 0.000 1.066 294 N HN 1.189 nan 8.380 nan 0.000 0.486 295 G N 2.023 110.847 108.800 0.040 0.000 2.232 295 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 295 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 295 G C 0.295 175.240 174.900 0.075 0.000 0.996 295 G CA 0.256 45.393 45.100 0.062 0.000 0.626 295 G HN 0.668 nan 8.290 nan 0.000 0.509 296 T N 1.085 115.661 114.554 0.037 0.000 2.902 296 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 296 T C -0.738 174.030 174.700 0.113 0.000 1.012 296 T CA 0.789 62.918 62.100 0.048 0.000 1.151 296 T CB 0.816 69.681 68.868 -0.005 0.000 0.946 296 T HN 0.408 nan 8.240 nan 0.000 0.542 297 Y N 3.870 124.166 120.300 -0.005 0.000 2.327 297 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 297 Y C -1.042 174.864 175.900 0.011 0.000 0.999 297 Y CA -1.074 57.031 58.100 0.008 0.000 1.195 297 Y CB 0.970 39.430 38.460 -0.001 0.000 1.132 297 Y HN 0.374 nan 8.280 nan 0.000 0.455 298 V N 6.658 126.673 119.914 0.169 0.000 2.448 298 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 298 V C -0.911 175.259 176.094 0.127 0.000 1.025 298 V CA -0.898 61.484 62.300 0.137 0.000 0.859 298 V CB 1.673 33.525 31.823 0.048 0.000 0.988 298 V HN 0.489 nan 8.190 nan 0.000 0.431 299 V N 2.955 122.961 119.914 0.153 0.000 2.531 299 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 299 V C -0.113 176.029 176.094 0.080 0.000 1.034 299 V CA -0.796 61.580 62.300 0.126 0.000 0.865 299 V CB 1.634 33.563 31.823 0.178 0.000 0.995 299 V HN 0.932 nan 8.190 nan 0.000 0.424 300 D N 2.376 122.810 120.400 0.057 0.000 2.692 300 D HA -0.154 4.486 4.640 -0.000 0.000 0.233 300 D C 0.301 176.621 176.300 0.034 0.000 1.172 300 D CA 1.274 55.298 54.000 0.041 0.000 0.636 300 D CB -0.464 40.360 40.800 0.039 0.000 1.028 300 D HN 0.628 nan 8.370 nan 0.000 0.419 301 S N -0.933 114.786 115.700 0.031 0.000 2.599 301 S HA 0.637 5.107 4.470 -0.000 0.000 0.287 301 S C 0.012 174.620 174.600 0.014 0.000 1.105 301 S CA -0.697 57.517 58.200 0.022 0.000 0.899 301 S CB 2.646 65.863 63.200 0.027 0.000 1.100 301 S HN 0.036 nan 8.310 nan 0.000 0.482 302 T N 2.552 117.111 114.554 0.008 0.000 2.779 302 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 302 T C -0.690 174.009 174.700 -0.002 0.000 0.987 302 T CA -0.432 61.669 62.100 0.003 0.000 0.966 302 T CB 0.302 69.172 68.868 0.003 0.000 0.933 302 T HN 0.316 nan 8.240 nan 0.000 0.442 303 I N 2.806 123.372 120.570 -0.008 0.000 2.433 303 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 303 I C 1.092 177.200 176.117 -0.015 0.000 1.001 303 I CA -0.615 60.677 61.300 -0.014 0.000 1.119 303 I CB 1.317 39.304 38.000 -0.022 0.000 1.289 303 I HN 0.707 nan 8.210 nan 0.000 0.438 304 G N 3.957 112.749 108.800 -0.013 0.000 2.489 304 G HA2 0.551 4.511 3.960 -0.000 0.000 0.271 304 G HA3 0.551 4.511 3.960 -0.000 0.000 0.271 304 G C -0.206 174.685 174.900 -0.016 0.000 1.427 304 G CA -0.286 44.807 45.100 -0.011 0.000 1.057 304 G HN 0.744 nan 8.290 nan 0.000 0.532 305 A N -2.394 120.418 122.820 -0.013 0.000 2.302 305 A HA 0.599 4.919 4.320 -0.000 0.000 0.285 305 A C 1.380 178.955 177.584 -0.015 0.000 1.105 305 A CA 0.720 52.748 52.037 -0.016 0.000 0.816 305 A CB 0.252 19.246 19.000 -0.011 0.000 1.067 305 A HN 2.465 nan 8.150 nan 0.000 0.489 306 G N -0.713 108.075 108.800 -0.019 0.000 2.166 306 G HA2 0.120 4.079 3.960 -0.000 0.000 0.260 306 G HA3 0.120 4.079 3.960 -0.000 0.000 0.260 306 G C 0.567 175.457 174.900 -0.017 0.000 0.986 306 G CA 0.813 45.902 45.100 -0.017 0.000 0.683 306 G HN 2.048 nan 8.290 nan 0.000 0.527 307 A N -0.959 121.848 122.820 -0.021 0.000 2.286 307 A HA 0.792 5.112 4.320 -0.000 0.000 0.286 307 A C 0.089 177.656 177.584 -0.027 0.000 1.097 307 A CA 0.055 52.080 52.037 -0.020 0.000 0.821 307 A CB 1.608 20.595 19.000 -0.021 0.000 1.076 307 A HN 1.136 nan 8.150 nan 0.000 0.490 308 V N 3.293 123.193 119.914 -0.023 0.000 2.409 308 V HA 0.290 4.410 4.120 -0.000 0.000 0.290 308 V C -0.881 175.191 176.094 -0.037 0.000 1.017 308 V CA -0.360 61.922 62.300 -0.031 0.000 0.841 308 V CB 1.200 33.009 31.823 -0.023 0.000 1.003 308 V HN 0.653 nan 8.190 nan 0.000 0.426 309 I N 3.941 124.482 120.570 -0.049 0.000 2.330 309 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 309 I C 0.402 176.477 176.117 -0.070 0.000 1.025 309 I CA -0.051 61.216 61.300 -0.055 0.000 1.197 309 I CB 1.313 39.286 38.000 -0.045 0.000 1.358 309 I HN 0.478 nan 8.210 nan 0.000 0.467 310 T N 5.606 120.105 114.554 -0.092 0.000 2.753 310 T HA 0.178 4.528 4.350 -0.000 0.000 0.297 310 T C 0.717 175.310 174.700 -0.178 0.000 0.981 310 T CA -0.403 61.623 62.100 -0.125 0.000 0.956 310 T CB 0.191 68.977 68.868 -0.136 0.000 0.936 310 T HN 0.543 nan 8.240 nan 0.000 0.463 311 N N 2.762 121.368 118.700 -0.156 0.000 2.678 311 N HA -0.192 4.548 4.740 -0.000 0.000 0.268 311 N C -0.877 174.539 175.510 -0.156 0.000 1.010 311 N CA 0.634 53.578 53.050 -0.176 0.000 0.784 311 N CB -0.780 37.502 38.487 -0.343 0.000 0.905 311 N HN 0.634 nan 8.380 nan 0.000 0.552 312 S N 0.402 116.064 115.700 -0.063 0.000 2.651 312 S HA 0.594 5.064 4.470 -0.000 0.000 0.279 312 S C -0.303 174.316 174.600 0.031 0.000 1.148 312 S CA -0.770 57.413 58.200 -0.028 0.000 0.837 312 S CB 2.204 65.376 63.200 -0.046 0.000 1.138 312 S HN 0.368 nan 8.310 nan 0.000 0.478 313 M N 2.537 122.161 119.600 0.040 0.000 2.181 313 M HA 0.603 5.083 4.480 -0.000 0.000 0.323 313 M C -2.001 174.395 176.300 0.160 0.000 1.004 313 M CA -0.422 54.916 55.300 0.065 0.000 0.941 313 M CB 0.395 32.913 32.600 -0.137 0.000 1.579 313 M HN 0.583 nan 8.290 nan 0.000 0.427 314 I N 4.569 125.223 120.570 0.140 0.000 2.410 314 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 314 I C -1.007 175.176 176.117 0.110 0.000 1.009 314 I CA -0.544 60.820 61.300 0.107 0.000 1.111 314 I CB 1.949 39.986 38.000 0.062 0.000 1.262 314 I HN 0.683 nan 8.210 nan 0.000 0.443 315 E N 5.590 125.840 120.200 0.084 0.000 2.234 315 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 315 E C -0.898 175.722 176.600 0.033 0.000 0.877 315 E CA -0.812 55.630 56.400 0.071 0.000 0.758 315 E CB 1.563 31.310 29.700 0.079 0.000 1.170 315 E HN 0.456 nan 8.360 nan 0.000 0.415 316 E N 0.842 121.063 120.200 0.035 0.000 2.165 316 E HA -0.221 4.129 4.350 -0.000 0.000 0.203 316 E C -0.699 175.906 176.600 0.008 0.000 1.335 316 E CA 0.454 56.866 56.400 0.020 0.000 0.708 316 E CB -1.193 28.516 29.700 0.015 0.000 1.105 316 E HN 0.325 nan 8.360 nan 0.000 0.346 317 S N -0.309 115.397 115.700 0.009 0.000 2.732 317 S HA 0.652 5.122 4.470 -0.000 0.000 0.293 317 S C -0.554 174.046 174.600 0.001 0.000 1.159 317 S CA -0.453 57.746 58.200 -0.001 0.000 0.847 317 S CB 2.185 65.380 63.200 -0.008 0.000 1.169 317 S HN 0.304 nan 8.310 nan 0.000 0.501 318 S N 0.412 116.109 115.700 -0.004 0.000 2.532 318 S HA 0.757 5.226 4.470 -0.000 0.000 0.299 318 S C -1.440 173.156 174.600 -0.007 0.000 1.105 318 S CA -0.522 57.676 58.200 -0.003 0.000 1.018 318 S CB 1.055 64.254 63.200 -0.002 0.000 1.021 318 S HN 0.447 nan 8.310 nan 0.000 0.483 319 V N 3.556 123.466 119.914 -0.007 0.000 2.483 319 V HA 0.771 4.891 4.120 -0.000 0.000 0.297 319 V C 0.808 176.898 176.094 -0.008 0.000 1.027 319 V CA -0.439 61.855 62.300 -0.010 0.000 0.855 319 V CB 0.977 32.792 31.823 -0.013 0.000 0.995 319 V HN 1.228 nan 8.190 nan 0.000 0.424 320 A N 3.612 126.428 122.820 -0.006 0.000 2.262 320 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 320 A C 0.059 177.641 177.584 -0.004 0.000 1.202 320 A CA -0.337 51.698 52.037 -0.003 0.000 0.811 320 A CB 0.057 19.057 19.000 0.000 0.000 1.159 320 A HN 0.786 nan 8.150 nan 0.000 0.505 321 D N -0.761 119.637 120.400 -0.003 0.000 2.399 321 D HA 0.404 5.044 4.640 -0.000 0.000 0.241 321 D C 1.264 177.563 176.300 -0.001 0.000 1.133 321 D CA 1.599 55.597 54.000 -0.004 0.000 0.890 321 D CB 0.388 41.187 40.800 -0.003 0.000 1.201 321 D HN 1.117 nan 8.370 nan 0.000 0.432 322 G N 0.484 109.282 108.800 -0.003 0.000 2.175 322 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 322 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 322 G C 0.396 175.301 174.900 0.008 0.000 0.979 322 G CA 0.407 45.507 45.100 0.001 0.000 0.663 322 G HN 0.489 nan 8.290 nan 0.000 0.533 323 V N 1.823 121.741 119.914 0.005 0.000 2.637 323 V HA 0.500 4.620 4.120 -0.000 0.000 0.296 323 V C 1.053 177.155 176.094 0.014 0.000 1.046 323 V CA 0.707 63.014 62.300 0.010 0.000 1.066 323 V CB 1.236 33.056 31.823 -0.005 0.000 0.968 323 V HN 0.732 nan 8.190 nan 0.000 0.483 324 T N 2.281 116.863 114.554 0.046 0.000 2.779 324 T HA 0.738 5.087 4.350 -0.000 0.000 0.280 324 T C -0.806 173.882 174.700 -0.019 0.000 0.987 324 T CA -0.689 61.450 62.100 0.064 0.000 0.966 324 T CB 1.407 70.393 68.868 0.197 0.000 0.933 324 T HN 0.316 nan 8.240 nan 0.000 0.442 325 V N 2.694 122.569 119.914 -0.065 0.000 2.531 325 V HA 0.905 5.025 4.120 -0.000 0.000 0.301 325 V C 0.694 176.707 176.094 -0.135 0.000 1.034 325 V CA 0.261 62.482 62.300 -0.131 0.000 0.865 325 V CB 0.886 32.654 31.823 -0.092 0.000 0.995 325 V HN 1.585 nan 8.190 nan 0.000 0.424 326 G N 5.983 114.671 108.800 -0.188 0.000 2.462 326 G HA2 0.045 4.004 3.960 -0.000 0.000 0.685 326 G HA3 0.045 4.004 3.960 -0.000 0.000 0.685 326 G C -3.319 171.456 174.900 -0.209 0.000 1.295 326 G CA -0.503 44.474 45.100 -0.205 0.000 0.941 326 G HN 0.669 nan 8.290 nan 0.000 0.554 327 P HA 0.471 nan 4.420 nan 0.000 0.278 327 P C -0.550 176.444 177.300 -0.510 0.000 1.258 327 P CA 0.124 62.905 63.100 -0.532 0.000 0.811 327 P CB 0.228 31.463 31.700 -0.776 0.000 1.063 328 Y N -2.956 117.282 120.300 -0.104 0.000 3.234 328 Y HA -0.113 4.437 4.550 -0.000 0.000 0.207 328 Y C 0.446 176.315 175.900 -0.052 0.000 1.316 328 Y CA 0.583 58.653 58.100 -0.050 0.000 1.309 328 Y CB -2.716 35.758 38.460 0.022 0.000 1.408 328 Y HN 0.575 nan 8.280 nan 0.000 0.544 329 A N -0.063 122.769 122.820 0.021 0.000 2.330 329 A HA 0.794 5.113 4.320 -0.000 0.000 0.329 329 A C -0.784 176.869 177.584 0.115 0.000 1.135 329 A CA -0.605 51.453 52.037 0.036 0.000 0.817 329 A CB 1.361 20.324 19.000 -0.061 0.000 1.269 329 A HN 0.603 nan 8.150 nan 0.000 0.469 330 H N 1.841 120.911 119.070 -0.001 0.000 2.800 330 H HA 0.464 5.020 4.556 -0.000 0.000 0.322 330 H C -1.444 173.876 175.328 -0.014 0.000 0.979 330 H CA -0.892 55.153 56.048 -0.005 0.000 1.277 330 H CB 0.681 30.444 29.762 0.002 0.000 1.484 330 H HN 0.424 nan 8.280 nan 0.000 0.512 331 I N 6.075 126.691 120.570 0.077 0.000 2.306 331 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 331 I C 0.593 176.634 176.117 -0.127 0.000 1.036 331 I CA -0.287 60.980 61.300 -0.055 0.000 1.221 331 I CB 0.770 38.758 38.000 -0.019 0.000 1.385 331 I HN 0.591 nan 8.210 nan 0.000 0.472 332 R N 5.960 126.304 120.500 -0.259 0.000 2.541 332 R HA 0.422 4.762 4.340 -0.000 0.000 0.263 332 R C -2.287 173.950 176.300 -0.105 0.000 1.112 332 R CA -1.625 54.325 56.100 -0.250 0.000 1.170 332 R CB -0.032 30.070 30.300 -0.330 0.000 1.167 332 R HN 0.265 nan 8.270 nan 0.000 0.582 333 P HA -0.135 nan 4.420 nan 0.000 0.264 333 P C -0.842 176.438 177.300 -0.034 0.000 1.173 333 P CA 0.781 63.861 63.100 -0.034 0.000 0.761 333 P CB 0.137 31.823 31.700 -0.024 0.000 0.794 334 N N -1.321 117.366 118.700 -0.021 0.000 2.754 334 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 334 N C -0.755 174.741 175.510 -0.024 0.000 1.093 334 N CA 0.309 53.348 53.050 -0.018 0.000 0.699 334 N CB -1.345 37.133 38.487 -0.015 0.000 1.016 334 N HN 0.286 nan 8.380 nan 0.000 0.552 335 S N -0.074 115.608 115.700 -0.029 0.000 2.593 335 S HA 0.734 5.203 4.470 -0.000 0.000 0.297 335 S C 0.087 174.672 174.600 -0.025 0.000 1.112 335 S CA -0.719 57.460 58.200 -0.035 0.000 1.043 335 S CB 1.905 65.073 63.200 -0.052 0.000 1.054 335 S HN 0.335 nan 8.310 nan 0.000 0.516 336 S N 1.592 117.278 115.700 -0.024 0.000 2.614 336 S HA 0.645 5.115 4.470 -0.000 0.000 0.288 336 S C -1.110 173.479 174.600 -0.017 0.000 1.137 336 S CA -0.906 57.285 58.200 -0.016 0.000 0.992 336 S CB 0.355 63.550 63.200 -0.009 0.000 1.026 336 S HN 0.527 nan 8.310 nan 0.000 0.486 337 L N 3.071 124.284 121.223 -0.016 0.000 2.298 337 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 337 L C 1.004 177.871 176.870 -0.005 0.000 1.013 337 L CA -0.852 53.979 54.840 -0.015 0.000 0.824 337 L CB 1.383 43.426 42.059 -0.025 0.000 1.221 337 L HN 0.966 nan 8.230 nan 0.000 0.418 338 G N 1.820 110.622 108.800 0.004 0.000 2.651 338 G HA2 0.444 4.404 3.960 -0.000 0.000 0.260 338 G HA3 0.444 4.404 3.960 -0.000 0.000 0.260 338 G C 0.212 175.117 174.900 0.009 0.000 1.216 338 G CA -0.275 44.829 45.100 0.008 0.000 0.913 338 G HN 0.795 nan 8.290 nan 0.000 0.535 339 A N -0.448 122.378 122.820 0.009 0.000 2.584 339 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 339 A C 1.083 178.677 177.584 0.016 0.000 1.043 339 A CA 1.149 53.192 52.037 0.010 0.000 0.756 339 A CB -0.331 18.674 19.000 0.008 0.000 0.963 339 A HN 1.055 nan 8.150 nan 0.000 0.511 340 Q N -0.729 119.080 119.800 0.016 0.000 2.452 340 Q HA -0.178 4.162 4.340 -0.000 0.000 0.248 340 Q C 0.019 176.044 176.000 0.042 0.000 0.874 340 Q CA 0.759 56.577 55.803 0.024 0.000 1.208 340 Q CB -2.102 26.647 28.738 0.019 0.000 1.569 340 Q HN 0.604 nan 8.270 nan 0.000 0.579 341 V N 0.683 120.620 119.914 0.038 0.000 2.843 341 V HA 0.102 4.222 4.120 -0.000 0.000 0.305 341 V C 0.177 176.317 176.094 0.077 0.000 1.065 341 V CA 0.540 62.869 62.300 0.048 0.000 1.116 341 V CB 0.976 32.810 31.823 0.019 0.000 0.968 341 V HN 0.266 nan 8.190 nan 0.000 0.487 342 H N 4.408 123.465 119.070 -0.021 0.000 2.658 342 H HA 0.552 5.108 4.556 -0.000 0.000 0.337 342 H C -1.104 174.187 175.328 -0.062 0.000 1.009 342 H CA -0.820 55.203 56.048 -0.043 0.000 1.231 342 H CB 0.951 30.686 29.762 -0.044 0.000 1.508 342 H HN 0.381 nan 8.280 nan 0.000 0.517 343 I N 5.457 125.651 120.570 -0.626 0.000 2.382 343 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 343 I C 1.189 176.875 176.117 -0.718 0.000 1.002 343 I CA -0.182 60.805 61.300 -0.522 0.000 1.135 343 I CB 0.863 38.699 38.000 -0.274 0.000 1.288 343 I HN 0.824 nan 8.210 nan 0.000 0.448 344 G N 6.499 114.918 108.800 -0.636 0.000 2.582 344 G HA2 0.188 4.148 3.960 -0.000 0.000 0.232 344 G HA3 0.188 4.148 3.960 -0.000 0.000 0.232 344 G C 0.090 174.811 174.900 -0.299 0.000 1.458 344 G CA -0.733 44.113 45.100 -0.422 0.000 1.062 344 G HN 0.739 nan 8.290 nan 0.000 0.566 345 N N -1.230 117.277 118.700 -0.321 0.000 2.530 345 N HA 0.188 4.928 4.740 -0.000 0.000 0.273 345 N C -0.840 174.355 175.510 -0.525 0.000 1.173 345 N CA -0.307 52.386 53.050 -0.595 0.000 0.967 345 N CB 0.731 38.626 38.487 -0.986 0.000 1.109 345 N HN 0.339 nan 8.380 nan 0.000 0.453 346 F N -1.919 118.110 119.950 0.131 0.000 3.080 346 F HA -0.182 4.345 4.527 -0.000 0.000 0.292 346 F C -0.767 175.070 175.800 0.061 0.000 0.891 346 F CA -0.283 57.772 58.000 0.091 0.000 1.086 346 F CB -2.333 36.711 39.000 0.074 0.000 1.095 346 F HN 0.238 nan 8.300 nan 0.000 0.633 347 V N 0.063 120.040 119.914 0.104 0.000 2.513 347 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 347 V C 0.166 176.298 176.094 0.064 0.000 1.035 347 V CA -1.035 61.295 62.300 0.051 0.000 0.889 347 V CB 2.318 34.103 31.823 -0.065 0.000 0.988 347 V HN 0.286 nan 8.190 nan 0.000 0.440 348 E N 3.330 123.582 120.200 0.086 0.000 2.191 348 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 348 E C -1.919 174.717 176.600 0.059 0.000 0.881 348 E CA -0.469 55.990 56.400 0.100 0.000 0.757 348 E CB 2.114 31.904 29.700 0.150 0.000 1.147 348 E HN 0.459 nan 8.360 nan 0.000 0.414 349 V N 5.441 125.330 119.914 -0.042 0.000 2.378 349 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 349 V C -0.356 175.685 176.094 -0.090 0.000 1.016 349 V CA -0.668 61.572 62.300 -0.101 0.000 0.840 349 V CB 1.492 33.241 31.823 -0.124 0.000 0.994 349 V HN 0.587 nan 8.190 nan 0.000 0.431 350 K N 3.635 123.993 120.400 -0.070 0.000 2.545 350 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 350 K C 0.635 177.200 176.600 -0.058 0.000 0.948 350 K CA 0.123 56.380 56.287 -0.050 0.000 0.827 350 K CB 1.459 33.986 32.500 0.045 0.000 1.128 350 K HN 0.987 nan 8.250 nan 0.000 0.429 351 G N 2.463 111.231 108.800 -0.053 0.000 2.305 351 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.287 351 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.287 351 G C -0.639 174.234 174.900 -0.044 0.000 1.036 351 G CA 0.702 45.778 45.100 -0.040 0.000 0.887 351 G HN 0.532 nan 8.290 nan 0.000 0.505 352 S N -0.806 114.861 115.700 -0.055 0.000 2.542 352 S HA 0.812 5.282 4.470 -0.000 0.000 0.293 352 S C 0.058 174.636 174.600 -0.036 0.000 1.089 352 S CA -0.058 58.111 58.200 -0.051 0.000 0.961 352 S CB 2.115 65.264 63.200 -0.085 0.000 1.062 352 S HN 1.209 nan 8.310 nan 0.000 0.483 353 S N 1.541 117.231 115.700 -0.018 0.000 2.489 353 S HA 0.761 5.231 4.470 -0.000 0.000 0.291 353 S C -0.595 174.007 174.600 0.003 0.000 1.151 353 S CA -0.731 57.464 58.200 -0.008 0.000 1.082 353 S CB 0.303 63.504 63.200 0.001 0.000 1.019 353 S HN 0.613 nan 8.310 nan 0.000 0.492 354 I N 2.198 122.771 120.570 0.005 0.000 2.447 354 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 354 I C 0.894 177.028 176.117 0.029 0.000 1.023 354 I CA -0.818 60.497 61.300 0.026 0.000 1.083 354 I CB 1.862 39.866 38.000 0.008 0.000 1.245 354 I HN 0.906 nan 8.210 nan 0.000 0.434 355 G N 4.427 113.251 108.800 0.041 0.000 2.634 355 G HA2 0.220 4.180 3.960 -0.000 0.000 0.255 355 G HA3 0.220 4.180 3.960 -0.000 0.000 0.255 355 G C -0.086 174.834 174.900 0.034 0.000 1.205 355 G CA -0.435 44.684 45.100 0.032 0.000 0.884 355 G HN 0.775 nan 8.290 nan 0.000 0.549 356 E N -0.323 119.893 120.200 0.026 0.000 2.398 356 E HA 0.043 4.392 4.350 -0.000 0.000 0.263 356 E C 0.075 176.695 176.600 0.033 0.000 1.046 356 E CA -0.115 56.301 56.400 0.026 0.000 0.908 356 E CB 0.381 30.092 29.700 0.019 0.000 0.963 356 E HN 0.508 nan 8.360 nan 0.000 0.431 357 N N 0.178 118.899 118.700 0.036 0.000 2.900 357 N HA -0.158 4.582 4.740 -0.000 0.000 0.240 357 N C -0.660 174.885 175.510 0.058 0.000 0.953 357 N CA 1.470 54.545 53.050 0.042 0.000 0.950 357 N CB -1.773 36.734 38.487 0.033 0.000 1.102 357 N HN 0.618 nan 8.380 nan 0.000 0.593 358 T N 1.910 116.505 114.554 0.068 0.000 2.926 358 T HA 0.266 4.616 4.350 -0.000 0.000 0.307 358 T C 0.687 175.458 174.700 0.120 0.000 1.059 358 T CA 0.280 62.439 62.100 0.098 0.000 1.122 358 T CB 1.120 70.065 68.868 0.129 0.000 0.972 358 T HN 0.055 nan 8.240 nan 0.000 0.545 359 K N 1.255 121.746 120.400 0.152 0.000 2.397 359 K HA 0.667 4.986 4.320 -0.000 0.000 0.253 359 K C -1.040 175.674 176.600 0.190 0.000 0.932 359 K CA -0.854 55.528 56.287 0.158 0.000 0.795 359 K CB 2.211 34.796 32.500 0.143 0.000 1.159 359 K HN 0.547 nan 8.250 nan 0.000 0.424 360 A N 1.800 124.657 122.820 0.062 0.000 2.815 360 A HA 0.428 4.748 4.320 -0.000 0.000 0.318 360 A C 0.677 178.179 177.584 -0.137 0.000 1.186 360 A CA -0.629 51.401 52.037 -0.012 0.000 0.754 360 A CB 0.483 19.346 19.000 -0.229 0.000 1.151 360 A HN 0.907 nan 8.150 nan 0.000 0.452 361 G N 0.650 109.349 108.800 -0.169 0.000 2.623 361 G HA2 0.294 4.253 3.960 -0.000 0.000 0.214 361 G HA3 0.294 4.253 3.960 -0.000 0.000 0.214 361 G C 0.548 175.016 174.900 -0.720 0.000 1.138 361 G CA 0.616 45.404 45.100 -0.519 0.000 0.794 361 G HN 0.869 nan 8.290 nan 0.000 0.535 362 H N -1.972 117.127 119.070 0.048 0.000 3.112 362 H HA 0.215 4.771 4.556 -0.000 0.000 0.347 362 H C -0.412 174.986 175.328 0.117 0.000 1.188 362 H CA -1.372 54.725 56.048 0.082 0.000 1.240 362 H CB 0.582 30.414 29.762 0.117 0.000 1.920 362 H HN -0.081 nan 8.280 nan 0.000 0.535 363 L N 1.310 122.731 121.223 0.329 0.000 4.035 363 L HA -0.214 4.126 4.340 -0.000 0.000 0.490 363 L C -0.540 176.436 176.870 0.176 0.000 1.163 363 L CA 0.905 55.905 54.840 0.266 0.000 0.680 363 L CB -1.661 40.533 42.059 0.224 0.000 1.409 363 L HN 0.726 nan 8.230 nan 0.000 0.786 364 T N -0.669 113.967 114.554 0.137 0.000 2.900 364 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 364 T C -1.194 173.570 174.700 0.106 0.000 1.044 364 T CA -0.615 61.537 62.100 0.086 0.000 0.995 364 T CB 2.123 70.988 68.868 -0.004 0.000 1.072 364 T HN 0.130 nan 8.240 nan 0.000 0.473 365 Y N 2.971 123.239 120.300 -0.052 0.000 2.331 365 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 365 Y C -1.440 174.395 175.900 -0.107 0.000 0.960 365 Y CA -1.781 56.279 58.100 -0.067 0.000 1.130 365 Y CB 0.567 39.011 38.460 -0.026 0.000 1.164 365 Y HN 0.553 nan 8.280 nan 0.000 0.458 366 I N 6.509 126.737 120.570 -0.571 0.000 2.420 366 I HA 0.542 4.712 4.170 -0.000 0.000 0.282 366 I C 0.093 175.810 176.117 -0.667 0.000 1.019 366 I CA -0.609 60.324 61.300 -0.613 0.000 1.130 366 I CB 1.527 39.228 38.000 -0.498 0.000 1.262 366 I HN 0.844 nan 8.210 nan 0.000 0.454 367 G N 2.931 111.268 108.800 -0.772 0.000 2.566 367 G HA2 0.390 4.350 3.960 -0.000 0.000 0.311 367 G HA3 0.390 4.350 3.960 -0.000 0.000 0.311 367 G C -0.177 174.610 174.900 -0.188 0.000 1.322 367 G CA -0.589 44.254 45.100 -0.429 0.000 0.969 367 G HN 0.669 nan 8.290 nan 0.000 0.490 368 N N -1.347 117.298 118.700 -0.092 0.000 2.727 368 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 368 N C -0.235 175.260 175.510 -0.025 0.000 1.048 368 N CA 1.044 54.073 53.050 -0.036 0.000 0.714 368 N CB -1.377 37.110 38.487 -0.000 0.000 0.959 368 N HN 0.580 nan 8.380 nan 0.000 0.544 369 C N -0.137 119.138 119.300 -0.041 0.000 2.529 369 C HA 0.529 4.989 4.460 -0.000 0.000 0.329 369 C C 0.517 175.510 174.990 0.006 0.000 1.194 369 C CA -0.896 58.118 59.018 -0.007 0.000 1.779 369 C CB 1.824 29.566 27.740 0.003 0.000 2.322 369 C HN 0.311 nan 8.230 nan 0.000 0.500 370 E N 0.876 121.090 120.200 0.023 0.000 2.129 370 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 370 E C -1.248 175.378 176.600 0.043 0.000 0.900 370 E CA -0.196 56.219 56.400 0.024 0.000 0.755 370 E CB 1.601 31.313 29.700 0.020 0.000 1.117 370 E HN 0.426 nan 8.360 nan 0.000 0.410 371 V N 2.505 122.452 119.914 0.055 0.000 2.555 371 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 371 V C 0.783 176.911 176.094 0.057 0.000 1.038 371 V CA -0.734 61.618 62.300 0.086 0.000 0.887 371 V CB 1.847 33.777 31.823 0.179 0.000 0.991 371 V HN 0.799 nan 8.190 nan 0.000 0.434 372 G N 2.515 111.338 108.800 0.038 0.000 2.489 372 G HA2 0.460 4.419 3.960 -0.000 0.000 0.271 372 G HA3 0.460 4.419 3.960 -0.000 0.000 0.271 372 G C 0.180 175.098 174.900 0.031 0.000 1.427 372 G CA 0.138 45.253 45.100 0.025 0.000 1.057 372 G HN 0.921 nan 8.290 nan 0.000 0.532 373 S N -2.168 113.545 115.700 0.022 0.000 2.617 373 S HA 0.356 4.826 4.470 -0.000 0.000 0.283 373 S C 0.266 174.879 174.600 0.023 0.000 1.189 373 S CA -0.067 58.148 58.200 0.026 0.000 1.036 373 S CB 1.277 64.489 63.200 0.021 0.000 1.014 373 S HN 0.696 nan 8.310 nan 0.000 0.522 374 N N -1.186 117.533 118.700 0.030 0.000 2.741 374 N HA -0.138 4.602 4.740 -0.000 0.000 0.251 374 N C -0.501 175.022 175.510 0.023 0.000 1.112 374 N CA 0.867 53.936 53.050 0.032 0.000 0.750 374 N CB -1.636 36.868 38.487 0.028 0.000 1.119 374 N HN 0.483 nan 8.380 nan 0.000 0.561 375 V N 0.280 120.195 119.914 0.002 0.000 2.881 375 V HA 0.234 4.354 4.120 -0.000 0.000 0.303 375 V C 0.673 176.711 176.094 -0.092 0.000 1.070 375 V CA -0.219 62.031 62.300 -0.083 0.000 1.074 375 V CB 1.582 33.313 31.823 -0.152 0.000 1.012 375 V HN 0.323 nan 8.190 nan 0.000 0.482 376 N N 1.845 120.404 118.700 -0.234 0.000 2.448 376 N HA 0.476 5.215 4.740 -0.000 0.000 0.279 376 N C -1.446 173.784 175.510 -0.467 0.000 1.025 376 N CA -0.437 52.466 53.050 -0.245 0.000 0.898 376 N CB 0.819 39.165 38.487 -0.235 0.000 1.303 376 N HN 0.433 nan 8.380 nan 0.000 0.495 377 F N 1.899 121.729 119.950 -0.200 0.000 2.371 377 F HA 0.433 4.960 4.527 -0.000 0.000 0.363 377 F C 1.424 177.139 175.800 -0.142 0.000 1.122 377 F CA -0.587 57.308 58.000 -0.176 0.000 1.129 377 F CB 1.267 40.215 39.000 -0.087 0.000 1.173 377 F HN 0.406 nan 8.300 nan 0.000 0.489 378 G N 1.943 110.702 108.800 -0.070 0.000 2.544 378 G HA2 0.407 4.367 3.960 -0.000 0.000 0.242 378 G HA3 0.407 4.367 3.960 -0.000 0.000 0.242 378 G C -0.149 174.840 174.900 0.149 0.000 1.247 378 G CA -0.575 44.534 45.100 0.015 0.000 0.840 378 G HN 0.938 nan 8.290 nan 0.000 0.578 379 A N 0.029 122.965 122.820 0.192 0.000 2.603 379 A HA 0.470 4.790 4.320 -0.000 0.000 0.235 379 A C 1.747 179.398 177.584 0.111 0.000 1.035 379 A CA 1.427 53.563 52.037 0.166 0.000 0.755 379 A CB -0.447 18.470 19.000 -0.138 0.000 0.954 379 A HN 2.693 nan 8.150 nan 0.000 0.511 380 G N 2.007 110.887 108.800 0.133 0.000 2.143 380 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 380 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 380 G C 0.396 175.358 174.900 0.105 0.000 0.981 380 G CA 0.550 45.712 45.100 0.104 0.000 0.665 380 G HN 1.267 nan 8.290 nan 0.000 0.528 381 T N 1.625 116.254 114.554 0.125 0.000 2.901 381 T HA 0.554 4.903 4.350 -0.000 0.000 0.301 381 T C 0.364 175.138 174.700 0.123 0.000 1.012 381 T CA 0.253 62.434 62.100 0.136 0.000 1.135 381 T CB 1.271 70.272 68.868 0.221 0.000 0.936 381 T HN 0.237 nan 8.240 nan 0.000 0.539 382 I N 3.540 124.181 120.570 0.119 0.000 2.499 382 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 382 I C 0.695 176.869 176.117 0.095 0.000 1.048 382 I CA -0.816 60.563 61.300 0.131 0.000 1.062 382 I CB 1.737 39.828 38.000 0.150 0.000 1.238 382 I HN 0.684 nan 8.210 nan 0.000 0.426 383 T N 3.221 117.784 114.554 0.015 0.000 2.837 383 T HA 0.712 5.061 4.350 -0.000 0.000 0.285 383 T C -0.260 174.475 174.700 0.058 0.000 0.984 383 T CA -0.655 61.435 62.100 -0.017 0.000 1.049 383 T CB 1.804 70.584 68.868 -0.147 0.000 0.947 383 T HN 0.231 nan 8.240 nan 0.000 0.472 384 V N 4.027 124.000 119.914 0.098 0.000 2.378 384 V HA 0.431 4.551 4.120 -0.000 0.000 0.288 384 V C -0.319 175.874 176.094 0.166 0.000 1.016 384 V CA -0.984 61.411 62.300 0.159 0.000 0.840 384 V CB 0.821 32.729 31.823 0.142 0.000 0.994 384 V HN 1.090 nan 8.190 nan 0.000 0.431 385 N N 2.754 121.577 118.700 0.204 0.000 2.466 385 N HA 0.246 4.986 4.740 -0.000 0.000 0.272 385 N C -0.885 174.767 175.510 0.237 0.000 1.455 385 N CA -0.411 52.773 53.050 0.223 0.000 0.875 385 N CB 0.548 39.125 38.487 0.150 0.000 1.372 385 N HN 0.575 nan 8.380 nan 0.000 0.492 386 Y N 1.174 121.526 120.300 0.087 0.000 2.386 386 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 386 Y C -0.550 175.385 175.900 0.058 0.000 1.002 386 Y CA -1.338 56.774 58.100 0.021 0.000 1.068 386 Y CB 1.689 40.167 38.460 0.029 0.000 1.203 386 Y HN 0.120 nan 8.280 nan 0.000 0.443 387 D N 1.374 121.515 120.400 -0.430 0.000 2.423 387 D HA 0.350 4.990 4.640 -0.000 0.000 0.212 387 D C 1.433 177.449 176.300 -0.473 0.000 1.060 387 D CA 0.891 54.727 54.000 -0.274 0.000 0.872 387 D CB 0.899 41.663 40.800 -0.059 0.000 1.012 387 D HN 0.804 nan 8.370 nan 0.000 0.503 388 G N -0.025 108.172 108.800 -1.004 0.000 3.382 388 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 388 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 388 G C 0.988 175.604 174.900 -0.474 0.000 1.025 388 G CA 0.109 44.794 45.100 -0.693 0.000 0.869 388 G HN 0.300 nan 8.290 nan 0.000 0.458 389 K N -0.447 119.715 120.400 -0.397 0.000 2.550 389 K HA 0.272 4.592 4.320 -0.000 0.000 0.205 389 K C 0.352 176.862 176.600 -0.148 0.000 1.429 389 K CA -0.096 56.093 56.287 -0.163 0.000 0.997 389 K CB 0.961 33.403 32.500 -0.097 0.000 1.328 389 K HN 0.207 nan 8.250 nan 0.000 0.546 390 N N 1.083 119.621 118.700 -0.270 0.000 2.292 390 N HA 0.257 4.997 4.740 -0.000 0.000 0.303 390 N C -1.396 173.816 175.510 -0.496 0.000 1.140 390 N CA -0.501 52.359 53.050 -0.315 0.000 0.788 390 N CB 1.549 39.843 38.487 -0.322 0.000 1.361 390 N HN -0.086 nan 8.380 nan 0.000 0.489 391 K N 1.211 121.346 120.400 -0.442 0.000 2.185 391 K HA 0.454 4.774 4.320 -0.000 0.000 0.240 391 K C -1.490 174.714 176.600 -0.660 0.000 0.983 391 K CA -0.530 55.532 56.287 -0.376 0.000 0.873 391 K CB 1.285 33.749 32.500 -0.061 0.000 1.118 391 K HN 0.385 nan 8.250 nan 0.000 0.441 392 Y N -0.079 120.257 120.300 0.060 0.000 2.615 392 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 392 Y C -0.247 175.670 175.900 0.029 0.000 1.089 392 Y CA -1.066 57.055 58.100 0.035 0.000 1.049 392 Y CB 1.510 39.985 38.460 0.026 0.000 1.296 392 Y HN 0.213 nan 8.280 nan 0.000 0.470 393 K N 0.433 120.950 120.400 0.195 0.000 2.156 393 K HA 0.768 5.088 4.320 -0.000 0.000 0.250 393 K C -1.074 175.576 176.600 0.083 0.000 0.955 393 K CA -0.844 55.505 56.287 0.103 0.000 0.855 393 K CB 1.934 34.476 32.500 0.070 0.000 1.101 393 K HN 0.615 nan 8.250 nan 0.000 0.434 394 T N 0.926 115.512 114.554 0.053 0.000 2.861 394 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 394 T C -0.977 173.744 174.700 0.034 0.000 1.003 394 T CA -0.613 61.512 62.100 0.041 0.000 0.977 394 T CB 1.649 70.542 68.868 0.042 0.000 0.996 394 T HN 0.148 nan 8.240 nan 0.000 0.448 395 V N 4.579 124.509 119.914 0.027 0.000 2.384 395 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 395 V C -0.428 175.676 176.094 0.017 0.000 1.020 395 V CA -0.691 61.623 62.300 0.022 0.000 0.850 395 V CB 1.293 33.126 31.823 0.016 0.000 0.987 395 V HN 0.765 nan 8.190 nan 0.000 0.436 396 I N 4.415 124.996 120.570 0.019 0.000 2.382 396 I HA 0.494 4.664 4.170 -0.000 0.000 0.286 396 I C 1.043 177.155 176.117 -0.007 0.000 1.002 396 I CA -0.285 61.013 61.300 -0.004 0.000 1.135 396 I CB 1.693 39.686 38.000 -0.010 0.000 1.288 396 I HN 0.708 nan 8.210 nan 0.000 0.448 397 G N 4.694 113.486 108.800 -0.014 0.000 2.631 397 G HA2 0.114 4.074 3.960 -0.000 0.000 0.271 397 G HA3 0.114 4.074 3.960 -0.000 0.000 0.271 397 G C -0.283 174.608 174.900 -0.014 0.000 1.302 397 G CA -0.473 44.622 45.100 -0.009 0.000 1.002 397 G HN 0.561 nan 8.290 nan 0.000 0.519 398 D N -0.408 119.988 120.400 -0.005 0.000 2.372 398 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 398 D C 0.523 176.820 176.300 -0.004 0.000 1.121 398 D CA 0.173 54.172 54.000 -0.003 0.000 0.898 398 D CB 0.609 41.412 40.800 0.004 0.000 1.202 398 D HN 0.423 nan 8.370 nan 0.000 0.428 399 N N -1.227 117.473 118.700 -0.000 0.000 2.753 399 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 399 N C -0.488 175.034 175.510 0.019 0.000 1.097 399 N CA 0.472 53.530 53.050 0.014 0.000 0.786 399 N CB -1.126 37.371 38.487 0.017 0.000 1.137 399 N HN 0.182 nan 8.380 nan 0.000 0.566 400 V N 0.294 120.196 119.914 -0.020 0.000 2.881 400 V HA 0.285 4.405 4.120 -0.000 0.000 0.303 400 V C 0.339 176.425 176.094 -0.013 0.000 1.070 400 V CA -0.021 62.264 62.300 -0.025 0.000 1.074 400 V CB 0.759 32.528 31.823 -0.091 0.000 1.012 400 V HN 0.209 nan 8.190 nan 0.000 0.482 401 F N 3.510 123.386 119.950 -0.123 0.000 2.460 401 F HA 0.584 5.111 4.527 -0.000 0.000 0.341 401 F C -0.260 175.466 175.800 -0.124 0.000 1.130 401 F CA -0.576 57.355 58.000 -0.115 0.000 0.962 401 F CB 1.470 40.434 39.000 -0.060 0.000 1.171 401 F HN 0.212 nan 8.300 nan 0.000 0.436 402 V N 6.492 126.114 119.914 -0.488 0.000 2.288 402 V HA 0.382 4.502 4.120 -0.000 0.000 0.266 402 V C 0.890 176.824 176.094 -0.266 0.000 1.048 402 V CA -0.746 61.377 62.300 -0.296 0.000 0.842 402 V CB 0.461 32.070 31.823 -0.358 0.000 1.064 402 V HN 0.946 nan 8.190 nan 0.000 0.472 403 G N 3.682 112.466 108.800 -0.025 0.000 2.460 403 G HA2 0.117 4.077 3.960 -0.000 0.000 0.230 403 G HA3 0.117 4.077 3.960 -0.000 0.000 0.230 403 G C 0.431 175.353 174.900 0.037 0.000 1.248 403 G CA -0.137 45.011 45.100 0.079 0.000 0.863 403 G HN 0.680 nan 8.290 nan 0.000 0.549 404 S N 1.275 117.011 115.700 0.060 0.000 2.558 404 S HA 0.014 4.484 4.470 -0.000 0.000 0.291 404 S C 1.189 175.824 174.600 0.059 0.000 1.306 404 S CA 0.151 58.386 58.200 0.057 0.000 1.056 404 S CB 0.365 63.599 63.200 0.056 0.000 0.836 404 S HN 0.852 nan 8.310 nan 0.000 0.504 405 N N 0.589 119.326 118.700 0.062 0.000 2.741 405 N HA -0.161 4.578 4.740 -0.000 0.000 0.250 405 N C -0.590 174.955 175.510 0.059 0.000 1.115 405 N CA 0.790 53.876 53.050 0.059 0.000 0.724 405 N CB -1.326 37.188 38.487 0.046 0.000 1.090 405 N HN 0.534 nan 8.380 nan 0.000 0.558 406 S N -0.799 114.940 115.700 0.065 0.000 2.669 406 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 406 S C 0.356 174.997 174.600 0.069 0.000 1.225 406 S CA -0.192 58.044 58.200 0.060 0.000 0.991 406 S CB 1.700 64.933 63.200 0.055 0.000 0.987 406 S HN 0.215 nan 8.310 nan 0.000 0.552 407 T N 2.377 116.968 114.554 0.062 0.000 2.890 407 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 407 T C -0.847 173.889 174.700 0.059 0.000 0.993 407 T CA -0.475 61.666 62.100 0.067 0.000 0.979 407 T CB 0.397 69.302 68.868 0.062 0.000 0.967 407 T HN 0.295 nan 8.240 nan 0.000 0.441 408 I N 4.504 125.113 120.570 0.065 0.000 2.306 408 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 408 I C 0.057 176.208 176.117 0.057 0.000 1.036 408 I CA -1.057 60.276 61.300 0.055 0.000 1.221 408 I CB 0.384 38.421 38.000 0.062 0.000 1.385 408 I HN 0.637 nan 8.210 nan 0.000 0.472 409 I N 5.498 126.096 120.570 0.048 0.000 2.301 409 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 409 I C 0.923 177.063 176.117 0.038 0.000 1.046 409 I CA -0.341 60.991 61.300 0.053 0.000 1.282 409 I CB 1.188 39.213 38.000 0.042 0.000 1.409 409 I HN 0.613 nan 8.210 nan 0.000 0.484 410 A N 9.495 132.356 122.820 0.070 0.000 2.332 410 A HA 0.553 4.873 4.320 -0.000 0.000 0.258 410 A C -2.242 175.319 177.584 -0.038 0.000 1.087 410 A CA -1.124 50.950 52.037 0.061 0.000 0.802 410 A CB -0.219 18.868 19.000 0.146 0.000 1.042 410 A HN 0.504 nan 8.150 nan 0.000 0.489 411 P HA 0.432 nan 4.420 nan 0.000 0.279 411 P C -0.763 176.502 177.300 -0.059 0.000 1.239 411 P CA 0.034 63.087 63.100 -0.079 0.000 0.789 411 P CB 1.397 33.007 31.700 -0.150 0.000 0.933 412 V N 1.425 121.330 119.914 -0.016 0.000 3.236 412 V HA 0.427 4.546 4.120 -0.000 0.000 0.287 412 V C -1.795 174.299 176.094 0.001 0.000 1.491 412 V CA -0.622 61.670 62.300 -0.012 0.000 1.037 412 V CB 2.294 34.114 31.823 -0.005 0.000 1.160 412 V HN 0.740 nan 8.190 nan 0.000 0.453 413 E N 2.876 123.075 120.200 -0.002 0.000 2.314 413 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 413 E C -2.214 174.385 176.600 -0.003 0.000 0.884 413 E CA -0.775 55.625 56.400 0.001 0.000 0.753 413 E CB 2.092 31.792 29.700 -0.000 0.000 1.213 413 E HN 0.547 nan 8.360 nan 0.000 0.432 414 L N 2.663 123.883 121.223 -0.005 0.000 2.325 414 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 414 L C 0.524 177.388 176.870 -0.011 0.000 1.004 414 L CA -0.240 54.593 54.840 -0.011 0.000 0.823 414 L CB 1.678 43.722 42.059 -0.025 0.000 1.236 414 L HN 0.627 nan 8.230 nan 0.000 0.415 415 G N 1.116 109.912 108.800 -0.008 0.000 2.507 415 G HA2 0.327 4.286 3.960 -0.000 0.000 0.271 415 G HA3 0.327 4.286 3.960 -0.000 0.000 0.271 415 G C -0.552 174.344 174.900 -0.007 0.000 1.189 415 G CA -0.596 44.501 45.100 -0.006 0.000 0.859 415 G HN 0.578 nan 8.290 nan 0.000 0.542 416 D N -0.116 120.282 120.400 -0.005 0.000 2.601 416 D HA -0.067 4.573 4.640 -0.000 0.000 0.229 416 D C 1.047 177.346 176.300 -0.001 0.000 1.140 416 D CA 0.906 54.904 54.000 -0.004 0.000 0.862 416 D CB 0.202 41.001 40.800 -0.001 0.000 1.192 416 D HN 0.499 nan 8.370 nan 0.000 0.480 417 N N -1.209 117.492 118.700 0.002 0.000 2.765 417 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 417 N C -0.158 175.357 175.510 0.009 0.000 1.063 417 N CA 1.314 54.368 53.050 0.007 0.000 0.862 417 N CB -1.025 37.464 38.487 0.002 0.000 1.145 417 N HN 0.504 nan 8.380 nan 0.000 0.581 418 S N -0.221 115.483 115.700 0.007 0.000 2.617 418 S HA 0.513 4.983 4.470 -0.000 0.000 0.255 418 S C 0.160 174.779 174.600 0.032 0.000 1.318 418 S CA -0.548 57.658 58.200 0.010 0.000 0.978 418 S CB 1.620 64.821 63.200 0.003 0.000 0.961 418 S HN 0.385 nan 8.310 nan 0.000 0.582 419 L N 0.132 121.378 121.223 0.038 0.000 2.472 419 L HA 0.686 5.026 4.340 -0.000 0.000 0.260 419 L C -1.813 175.101 176.870 0.073 0.000 0.963 419 L CA -0.820 54.069 54.840 0.082 0.000 0.829 419 L CB 1.950 44.045 42.059 0.060 0.000 1.348 419 L HN 0.638 nan 8.230 nan 0.000 0.408 420 V N 3.164 123.141 119.914 0.105 0.000 2.459 420 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 420 V C 0.702 176.864 176.094 0.112 0.000 1.029 420 V CA -0.299 62.046 62.300 0.075 0.000 0.874 420 V CB 1.574 33.421 31.823 0.040 0.000 0.985 420 V HN 0.876 nan 8.190 nan 0.000 0.438 421 G N 2.823 111.670 108.800 0.078 0.000 2.432 421 G HA2 0.530 4.490 3.960 -0.000 0.000 0.257 421 G HA3 0.530 4.490 3.960 -0.000 0.000 0.257 421 G C 0.330 175.278 174.900 0.080 0.000 1.238 421 G CA 0.172 45.320 45.100 0.081 0.000 0.838 421 G HN 1.159 nan 8.290 nan 0.000 0.547 422 A N 0.588 123.464 122.820 0.093 0.000 2.547 422 A HA 0.496 4.816 4.320 -0.000 0.000 0.233 422 A C 1.819 179.436 177.584 0.056 0.000 1.067 422 A CA 1.206 53.290 52.037 0.079 0.000 0.763 422 A CB -0.340 18.709 19.000 0.082 0.000 1.007 422 A HN 2.613 nan 8.150 nan 0.000 0.506 423 G N 0.649 109.479 108.800 0.050 0.000 2.175 423 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.265 423 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.265 423 G C 0.543 175.466 174.900 0.038 0.000 0.979 423 G CA 0.730 45.855 45.100 0.041 0.000 0.663 423 G HN 1.165 nan 8.290 nan 0.000 0.533 424 S N -0.202 115.523 115.700 0.041 0.000 2.617 424 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 424 S C 0.339 174.961 174.600 0.036 0.000 1.292 424 S CA 0.265 58.486 58.200 0.036 0.000 1.010 424 S CB 1.490 64.712 63.200 0.036 0.000 0.944 424 S HN 0.366 nan 8.310 nan 0.000 0.536 425 T N 3.120 117.693 114.554 0.031 0.000 2.833 425 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 425 T C -0.573 174.142 174.700 0.025 0.000 1.015 425 T CA -0.471 61.648 62.100 0.031 0.000 0.963 425 T CB 0.195 69.080 68.868 0.029 0.000 0.955 425 T HN 0.284 nan 8.240 nan 0.000 0.449 426 I N 4.424 125.010 120.570 0.027 0.000 2.315 426 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 426 I C 1.617 177.742 176.117 0.015 0.000 1.006 426 I CA -0.405 60.907 61.300 0.019 0.000 1.265 426 I CB 0.776 38.787 38.000 0.019 0.000 1.387 426 I HN 0.740 nan 8.210 nan 0.000 0.475 427 T N 2.494 117.051 114.554 0.006 0.000 2.975 427 T HA 0.292 4.641 4.350 -0.000 0.000 0.257 427 T C 0.591 175.282 174.700 -0.014 0.000 1.003 427 T CA -0.092 62.006 62.100 -0.004 0.000 0.932 427 T CB 0.408 69.273 68.868 -0.005 0.000 1.087 427 T HN 0.457 nan 8.240 nan 0.000 0.512 428 K N 1.577 121.972 120.400 -0.010 0.000 2.375 428 K HA 0.471 4.790 4.320 -0.000 0.000 0.249 428 K C -1.258 175.337 176.600 -0.010 0.000 0.942 428 K CA -1.049 55.230 56.287 -0.014 0.000 0.806 428 K CB 1.434 33.927 32.500 -0.012 0.000 1.227 428 K HN 0.002 nan 8.250 nan 0.000 0.430 429 D N 1.261 121.653 120.400 -0.013 0.000 2.563 429 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 429 D C -0.433 175.864 176.300 -0.005 0.000 1.159 429 D CA 0.554 54.549 54.000 -0.009 0.000 0.869 429 D CB 0.726 41.520 40.800 -0.010 0.000 1.203 429 D HN 0.030 nan 8.370 nan 0.000 0.478 430 V N 4.814 124.726 119.914 -0.004 0.000 2.326 430 V HA 0.218 4.337 4.120 -0.000 0.000 0.281 430 V C -1.866 174.227 176.094 -0.003 0.000 1.015 430 V CA -1.478 60.821 62.300 -0.002 0.000 0.823 430 V CB 1.567 33.390 31.823 -0.000 0.000 1.009 430 V HN 0.447 nan 8.190 nan 0.000 0.436 431 P HA 0.111 nan 4.420 nan 0.000 0.269 431 P C -0.084 177.214 177.300 -0.002 0.000 1.217 431 P CA -0.012 63.087 63.100 -0.003 0.000 0.783 431 P CB 0.838 32.536 31.700 -0.003 0.000 0.898 432 A N 1.987 124.806 122.820 -0.003 0.000 2.546 432 A HA 0.011 4.331 4.320 -0.000 0.000 0.243 432 A C 1.047 178.630 177.584 -0.002 0.000 1.063 432 A CA 0.610 52.646 52.037 -0.002 0.000 0.757 432 A CB -0.955 18.044 19.000 -0.002 0.000 0.991 432 A HN 0.770 nan 8.150 nan 0.000 0.503 433 D N -1.050 119.349 120.400 -0.002 0.000 2.946 433 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 433 D C 0.648 176.946 176.300 -0.004 0.000 1.068 433 D CA 1.515 55.513 54.000 -0.003 0.000 1.011 433 D CB -1.445 39.352 40.800 -0.005 0.000 1.105 433 D HN 1.060 nan 8.370 nan 0.000 0.425 434 A N 0.206 123.025 122.820 -0.002 0.000 2.251 434 A HA 0.678 4.997 4.320 -0.000 0.000 0.278 434 A C 0.426 178.011 177.584 0.002 0.000 1.206 434 A CA -0.017 52.019 52.037 -0.001 0.000 0.822 434 A CB 0.704 19.703 19.000 -0.000 0.000 1.187 434 A HN 0.215 nan 8.150 nan 0.000 0.504 435 I N -0.271 120.301 120.570 0.003 0.000 2.531 435 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 435 I C -0.061 176.062 176.117 0.010 0.000 1.083 435 I CA -0.219 61.085 61.300 0.008 0.000 1.071 435 I CB 1.618 39.619 38.000 0.001 0.000 1.210 435 I HN 0.641 nan 8.210 nan 0.000 0.450 436 A N 8.029 130.859 122.820 0.016 0.000 2.260 436 A HA 0.867 5.187 4.320 -0.000 0.000 0.308 436 A C -0.573 177.024 177.584 0.021 0.000 1.254 436 A CA -0.201 51.845 52.037 0.015 0.000 0.874 436 A CB 0.349 19.358 19.000 0.014 0.000 1.153 436 A HN 0.672 nan 8.150 nan 0.000 0.527 437 I N 1.881 122.462 120.570 0.018 0.000 2.498 437 I HA 0.567 4.736 4.170 -0.000 0.000 0.290 437 I C 0.719 176.846 176.117 0.017 0.000 1.032 437 I CA -0.365 60.947 61.300 0.020 0.000 1.073 437 I CB 2.667 40.677 38.000 0.017 0.000 1.251 437 I HN 0.698 nan 8.210 nan 0.000 0.426 438 G N 5.859 114.671 108.800 0.020 0.000 4.917 438 G HA2 0.306 4.266 3.960 -0.000 0.000 0.244 438 G HA3 0.306 4.266 3.960 -0.000 0.000 0.244 438 G C -0.349 174.563 174.900 0.020 0.000 1.072 438 G CA -0.476 44.635 45.100 0.018 0.000 0.850 438 G HN 0.605 nan 8.290 nan 0.000 0.559 439 R N -0.163 120.349 120.500 0.019 0.000 2.803 439 R HA 0.800 5.140 4.340 -0.000 0.000 0.276 439 R C 0.281 176.590 176.300 0.015 0.000 0.978 439 R CA -0.579 55.532 56.100 0.019 0.000 0.939 439 R CB 1.385 31.699 30.300 0.023 0.000 1.179 439 R HN 0.080 nan 8.270 nan 0.000 0.472 440 G N 1.398 110.206 108.800 0.014 0.000 2.621 440 G HA2 0.237 4.196 3.960 -0.000 0.000 0.271 440 G HA3 0.237 4.196 3.960 -0.000 0.000 0.271 440 G C -0.509 174.397 174.900 0.011 0.000 1.236 440 G CA -1.098 44.009 45.100 0.011 0.000 0.958 440 G HN 0.736 nan 8.290 nan 0.000 0.512 441 R N -0.419 120.086 120.500 0.009 0.000 2.486 441 R HA 0.401 4.741 4.340 -0.000 0.000 0.286 441 R C -0.243 176.061 176.300 0.008 0.000 0.999 441 R CA -0.740 55.365 56.100 0.008 0.000 0.993 441 R CB 1.249 31.552 30.300 0.006 0.000 1.084 441 R HN 0.523 nan 8.270 nan 0.000 0.487 442 Q N 2.684 122.489 119.800 0.008 0.000 2.314 442 Q HA 0.207 4.547 4.340 -0.000 0.000 0.258 442 Q C -0.880 175.124 176.000 0.006 0.000 0.954 442 Q CA -0.381 55.426 55.803 0.007 0.000 0.890 442 Q CB 0.836 29.579 28.738 0.008 0.000 1.210 442 Q HN 0.539 nan 8.270 nan 0.000 0.410 443 I N 4.076 124.649 120.570 0.005 0.000 2.468 443 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 443 I C -0.517 175.602 176.117 0.004 0.000 1.038 443 I CA -0.834 60.469 61.300 0.004 0.000 1.083 443 I CB 1.007 39.010 38.000 0.004 0.000 1.223 443 I HN 0.639 nan 8.210 nan 0.000 0.443 444 N N 5.797 124.499 118.700 0.004 0.000 2.434 444 N HA 0.465 5.205 4.740 -0.000 0.000 0.266 444 N C -0.288 175.224 175.510 0.003 0.000 1.223 444 N CA -0.354 52.699 53.050 0.003 0.000 0.972 444 N CB 1.541 40.030 38.487 0.003 0.000 1.207 444 N HN 0.380 nan 8.380 nan 0.000 0.525 445 K N 0.985 121.387 120.400 0.003 0.000 2.716 445 K HA 0.185 4.505 4.320 -0.000 0.000 0.249 445 K C -1.504 175.097 176.600 0.002 0.000 1.004 445 K CA -0.640 55.649 56.287 0.002 0.000 0.968 445 K CB 1.572 34.073 32.500 0.002 0.000 1.214 445 K HN 0.415 nan 8.250 nan 0.000 0.476 446 D N 3.842 124.243 120.400 0.002 0.000 2.525 446 D HA -0.057 4.583 4.640 -0.000 0.000 0.235 446 D C 0.574 176.875 176.300 0.002 0.000 1.137 446 D CA 1.331 55.332 54.000 0.002 0.000 0.868 446 D CB 0.629 41.430 40.800 0.002 0.000 1.180 446 D HN 0.396 nan 8.370 nan 0.000 0.465 447 E N 0.000 120.201 120.200 0.002 0.000 2.725 447 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 447 E CA 0.000 56.401 56.400 0.001 0.000 0.976 447 E CB 0.000 29.701 29.700 0.001 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440