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 1d5t_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHXMDEEYDV IVLGTGLTEC ILSGIMSVNG KKVLHMDRNP YYGGESSSIT DATA SEQUENCE PLEELYKRFQ LLEGPPETMG RGRDWNVDLI PKFLMANGQL VKMLLYTEVT DATA SEQUENCE RYLDFKVVEG SFVYKGGKIY KVPSTETEAL ASNLMGMFEK RRFRKFLVFV DATA SEQUENCE ANFDENDPKT FEGVDPQNTS MRDVYRKFDL GQDVIDFTGH ALALYRTDDY DATA SEQUENCE LDQPCLETIN RIKLYSESLA RYGKSPYLYP LYGLGELPQG FARLSAIYGG DATA SEQUENCE TYMLNKPVDD IIMENGKVVG VKSEGEVARC KQLICDPSYV PDRVRKAGQV DATA SEQUENCE IRIICILSHP IKNTNDANSC QIIIPQNQVN RKSDIYVCMI SYAHNVAAQG DATA SEQUENCE KYIAIASTTV ETTDPEKEVE PALGLLEPID QKFVAISDLY EPIDDGSESQ DATA SEQUENCE VFCSCSYDAT THFETTCNDI KDIYKRMAGS AFDF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.040 175.328 -0.480 0.000 0.993 -2 H CA 0.000 55.856 56.048 -0.319 0.000 1.023 -2 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 2 D N 1.183 121.730 120.400 0.245 0.000 2.363 2 D HA 0.095 4.734 4.640 -0.001 0.000 0.240 2 D C 0.842 177.141 176.300 -0.001 0.000 1.236 2 D CA -0.021 53.975 54.000 -0.005 0.000 0.927 2 D CB 0.768 41.376 40.800 -0.319 0.000 1.150 2 D HN 0.462 nan 8.370 nan 0.000 0.458 3 E N 0.043 120.197 120.200 -0.076 0.000 2.152 3 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 3 E C 0.251 176.825 176.600 -0.043 0.000 0.983 3 E CA 0.904 57.283 56.400 -0.034 0.000 0.818 3 E CB 0.321 29.998 29.700 -0.040 0.000 0.758 3 E HN 0.526 nan 8.360 nan 0.000 0.467 4 E N -1.056 119.033 120.200 -0.185 0.000 2.343 4 E HA 0.343 4.692 4.350 -0.001 0.000 0.278 4 E C -1.600 174.766 176.600 -0.390 0.000 0.910 4 E CA -0.386 55.935 56.400 -0.132 0.000 0.757 4 E CB 1.288 30.942 29.700 -0.076 0.000 1.218 4 E HN -0.199 nan 8.360 nan 0.000 0.435 5 Y N 1.088 121.398 120.300 0.018 0.000 2.576 5 Y HA 0.252 4.802 4.550 0.000 0.000 0.346 5 Y C 0.741 176.649 175.900 0.013 0.000 1.018 5 Y CA -0.779 57.333 58.100 0.019 0.000 1.050 5 Y CB 1.490 39.961 38.460 0.018 0.000 1.280 5 Y HN 0.486 nan 8.280 nan 0.000 0.474 6 D N 0.253 120.753 120.400 0.166 0.000 2.123 6 D HA 0.008 4.648 4.640 -0.001 0.000 0.200 6 D C -0.237 176.115 176.300 0.086 0.000 0.976 6 D CA 1.553 55.610 54.000 0.096 0.000 0.831 6 D CB 0.360 41.199 40.800 0.065 0.000 0.974 6 D HN 0.122 nan 8.370 nan 0.000 0.469 7 V N 1.232 121.200 119.914 0.089 0.000 2.709 7 V HA 0.364 4.483 4.120 -0.001 0.000 0.308 7 V C -0.210 175.862 176.094 -0.037 0.000 1.062 7 V CA -0.739 61.574 62.300 0.021 0.000 0.901 7 V CB 2.732 34.548 31.823 -0.013 0.000 1.003 7 V HN -0.101 nan 8.190 nan 0.000 0.425 8 I N 4.034 124.550 120.570 -0.090 0.000 2.404 8 I HA 0.586 4.755 4.170 -0.001 0.000 0.293 8 I C -0.756 175.208 176.117 -0.255 0.000 0.992 8 I CA -0.898 60.278 61.300 -0.206 0.000 1.149 8 I CB 2.082 39.968 38.000 -0.189 0.000 1.315 8 I HN 0.278 nan 8.210 nan 0.000 0.446 9 V N 7.171 126.845 119.914 -0.400 0.000 2.448 9 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 9 V C -0.208 175.526 176.094 -0.600 0.000 1.025 9 V CA -0.577 61.380 62.300 -0.571 0.000 0.859 9 V CB 1.811 33.053 31.823 -0.969 0.000 0.988 9 V HN 0.462 nan 8.190 nan 0.000 0.431 10 L N 4.468 125.360 121.223 -0.552 0.000 2.305 10 L HA 0.904 5.243 4.340 -0.001 0.000 0.284 10 L C 0.560 177.089 176.870 -0.568 0.000 1.013 10 L CA -0.332 54.064 54.840 -0.741 0.000 0.819 10 L CB 1.489 42.794 42.059 -1.257 0.000 1.227 10 L HN 0.954 nan 8.230 nan 0.000 0.417 11 G N 1.333 109.997 108.800 -0.227 0.000 2.788 11 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 11 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 11 G C -0.019 175.006 174.900 0.208 0.000 1.147 11 G CA -0.255 44.915 45.100 0.117 0.000 0.755 11 G HN 0.770 nan 8.290 nan 0.000 0.634 12 T N -0.188 114.502 114.554 0.228 0.000 3.266 12 T HA 0.612 4.961 4.350 -0.001 0.000 0.278 12 T C 1.315 176.167 174.700 0.252 0.000 1.010 12 T CA 0.903 63.148 62.100 0.242 0.000 0.909 12 T CB 0.582 69.608 68.868 0.263 0.000 1.122 12 T HN 1.884 nan 8.240 nan 0.000 0.536 13 G N 0.986 109.944 108.800 0.264 0.000 2.690 13 G HA2 0.376 4.335 3.960 -0.001 0.000 0.239 13 G HA3 0.376 4.335 3.960 -0.001 0.000 0.239 13 G C 0.921 175.982 174.900 0.269 0.000 1.233 13 G CA -0.666 44.617 45.100 0.306 0.000 0.847 13 G HN 0.417 nan 8.290 nan 0.000 0.588 14 L N 0.193 121.581 121.223 0.274 0.000 2.042 14 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 14 L C 3.235 180.218 176.870 0.187 0.000 1.076 14 L CA 1.780 56.746 54.840 0.210 0.000 0.749 14 L CB -0.825 41.352 42.059 0.196 0.000 0.893 14 L HN 0.593 nan 8.230 nan 0.000 0.432 15 T N -0.772 113.954 114.554 0.288 0.000 2.674 15 T HA -0.194 4.156 4.350 -0.001 0.000 0.265 15 T C 1.811 176.555 174.700 0.074 0.000 1.039 15 T CA 1.604 63.817 62.100 0.187 0.000 1.150 15 T CB -0.146 68.840 68.868 0.197 0.000 0.864 15 T HN 0.269 nan 8.240 nan 0.000 0.427 16 E N 0.271 120.528 120.200 0.095 0.000 2.077 16 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 16 E C 2.454 179.079 176.600 0.040 0.000 0.989 16 E CA 0.906 57.327 56.400 0.035 0.000 0.800 16 E CB -0.594 29.142 29.700 0.059 0.000 0.746 16 E HN 0.468 nan 8.360 nan 0.000 0.452 17 C N 0.065 119.387 119.300 0.036 0.000 2.429 17 C HA -0.077 4.382 4.460 -0.001 0.000 0.277 17 C C 2.523 177.055 174.990 -0.763 0.000 1.262 17 C CA 0.380 59.301 59.018 -0.161 0.000 1.733 17 C CB -0.875 26.791 27.740 -0.124 0.000 2.010 17 C HN 0.388 nan 8.230 nan 0.000 0.483 18 I N 0.502 120.683 120.570 -0.649 0.000 2.202 18 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 18 I C 2.393 178.344 176.117 -0.277 0.000 1.091 18 I CA 1.523 62.452 61.300 -0.618 0.000 1.368 18 I CB -0.444 37.436 38.000 -0.200 0.000 1.058 18 I HN 0.303 nan 8.210 nan 0.000 0.410 19 L N -0.229 120.914 121.223 -0.133 0.000 2.083 19 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 19 L C 2.756 179.614 176.870 -0.020 0.000 1.083 19 L CA 1.338 56.160 54.840 -0.031 0.000 0.752 19 L CB -0.551 41.498 42.059 -0.016 0.000 0.899 19 L HN 0.244 nan 8.230 nan 0.000 0.433 20 S N -0.034 115.638 115.700 -0.046 0.000 2.359 20 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 20 S C 2.042 176.695 174.600 0.088 0.000 1.035 20 S CA 1.518 59.743 58.200 0.042 0.000 1.018 20 S CB -0.485 62.844 63.200 0.215 0.000 0.876 20 S HN 0.535 nan 8.310 nan 0.000 0.448 21 G N 1.379 110.204 108.800 0.041 0.000 2.418 21 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.217 21 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.217 21 G C 1.416 176.401 174.900 0.142 0.000 1.158 21 G CA 0.947 46.169 45.100 0.204 0.000 0.771 21 G HN 0.576 nan 8.290 nan 0.000 0.545 22 I N 0.545 121.205 120.570 0.150 0.000 2.163 22 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 22 I C 2.910 179.123 176.117 0.161 0.000 1.085 22 I CA 0.967 62.405 61.300 0.231 0.000 1.347 22 I CB -0.190 37.973 38.000 0.273 0.000 1.044 22 I HN 0.115 nan 8.210 nan 0.000 0.408 23 M N -0.034 119.629 119.600 0.107 0.000 2.117 23 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 23 M C 2.573 178.868 176.300 -0.009 0.000 1.065 23 M CA 1.668 57.004 55.300 0.060 0.000 1.114 23 M CB -1.270 31.350 32.600 0.033 0.000 1.361 23 M HN 0.154 nan 8.290 nan 0.000 0.408 24 S N 0.433 116.100 115.700 -0.055 0.000 2.356 24 S HA -0.091 4.378 4.470 -0.001 0.000 0.223 24 S C 2.096 176.367 174.600 -0.548 0.000 1.032 24 S CA 1.284 59.349 58.200 -0.224 0.000 1.005 24 S CB -0.356 62.733 63.200 -0.185 0.000 0.867 24 S HN 0.285 nan 8.310 nan 0.000 0.449 25 V N 2.603 122.203 119.914 -0.525 0.000 2.626 25 V HA -0.135 3.985 4.120 -0.001 0.000 0.252 25 V C 1.513 177.486 176.094 -0.201 0.000 1.067 25 V CA 1.379 63.357 62.300 -0.536 0.000 1.081 25 V CB -0.858 30.752 31.823 -0.357 0.000 0.686 25 V HN 0.524 nan 8.190 nan 0.000 0.468 26 N N -0.122 118.545 118.700 -0.055 0.000 2.521 26 N HA 0.126 4.866 4.740 -0.001 0.000 0.188 26 N C 1.337 176.854 175.510 0.012 0.000 1.146 26 N CA 0.588 53.659 53.050 0.036 0.000 0.893 26 N CB 0.375 38.925 38.487 0.104 0.000 0.975 26 N HN 0.587 nan 8.380 nan 0.000 0.451 27 G N 0.761 109.548 108.800 -0.022 0.000 2.163 27 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.213 27 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.213 27 G C -0.139 174.779 174.900 0.030 0.000 0.991 27 G CA -0.381 44.730 45.100 0.019 0.000 0.653 27 G HN 0.063 nan 8.290 nan 0.000 0.518 28 K N 0.531 120.944 120.400 0.021 0.000 2.185 28 K HA 0.331 4.650 4.320 -0.001 0.000 0.271 28 K C 0.375 177.019 176.600 0.074 0.000 1.013 28 K CA -0.563 55.749 56.287 0.042 0.000 0.943 28 K CB 1.379 33.898 32.500 0.033 0.000 0.998 28 K HN 0.313 nan 8.250 nan 0.000 0.468 29 K N 2.188 122.646 120.400 0.097 0.000 2.310 29 K HA 0.168 4.487 4.320 -0.001 0.000 0.290 29 K C -0.924 175.809 176.600 0.222 0.000 1.077 29 K CA -0.309 56.070 56.287 0.153 0.000 0.922 29 K CB 0.450 33.018 32.500 0.113 0.000 1.057 29 K HN 0.204 nan 8.250 nan 0.000 0.479 30 V N 5.809 125.860 119.914 0.230 0.000 2.495 30 V HA 0.324 4.443 4.120 -0.001 0.000 0.298 30 V C -0.708 175.441 176.094 0.091 0.000 1.031 30 V CA -1.097 61.289 62.300 0.143 0.000 0.871 30 V CB 1.463 33.351 31.823 0.107 0.000 0.988 30 V HN 0.651 nan 8.190 nan 0.000 0.432 31 L N 4.491 125.559 121.223 -0.259 0.000 2.282 31 L HA 0.589 4.929 4.340 -0.001 0.000 0.288 31 L C -0.614 176.088 176.870 -0.280 0.000 1.033 31 L CA 0.086 54.607 54.840 -0.532 0.000 0.807 31 L CB 1.025 42.320 42.059 -1.274 0.000 1.209 31 L HN 0.784 nan 8.230 nan 0.000 0.423 32 H N 5.465 124.377 119.070 -0.263 0.000 2.727 32 H HA 0.644 5.199 4.556 -0.002 0.000 0.330 32 H C -1.057 174.074 175.328 -0.327 0.000 0.986 32 H CA -0.716 55.108 56.048 -0.373 0.000 1.251 32 H CB 1.036 30.414 29.762 -0.640 0.000 1.493 32 H HN 0.668 nan 8.280 nan 0.000 0.515 33 M N 2.911 122.477 119.600 -0.056 0.000 2.690 33 M HA 0.316 4.795 4.480 -0.001 0.000 0.302 33 M C -1.431 174.848 176.300 -0.035 0.000 1.234 33 M CA -0.903 54.361 55.300 -0.059 0.000 0.853 33 M CB 2.470 35.006 32.600 -0.106 0.000 1.748 33 M HN 0.536 nan 8.290 nan 0.000 0.469 34 D N 0.306 120.696 120.400 -0.017 0.000 2.990 34 D HA 0.240 4.879 4.640 -0.001 0.000 0.227 34 D C 0.064 176.372 176.300 0.013 0.000 1.249 34 D CA -0.359 53.661 54.000 0.033 0.000 0.891 34 D CB 1.987 42.794 40.800 0.012 0.000 1.647 34 D HN 0.749 nan 8.370 nan 0.000 0.530 35 R N 2.330 122.882 120.500 0.088 0.000 2.237 35 R HA 0.037 4.376 4.340 -0.001 0.000 0.219 35 R C 0.054 176.292 176.300 -0.102 0.000 1.080 35 R CA 0.374 56.475 56.100 0.001 0.000 0.995 35 R CB -0.088 30.216 30.300 0.006 0.000 0.875 35 R HN 0.122 nan 8.270 nan 0.000 0.462 36 N N 1.881 120.463 118.700 -0.197 0.000 2.515 36 N HA 0.112 4.852 4.740 -0.001 0.000 0.279 36 N C -2.030 173.260 175.510 -0.366 0.000 1.164 36 N CA -2.253 50.557 53.050 -0.400 0.000 0.982 36 N CB 1.203 39.130 38.487 -0.934 0.000 1.170 36 N HN 0.017 nan 8.380 nan 0.000 0.474 37 P HA 0.030 nan 4.420 nan 0.000 0.249 37 P C -1.004 176.240 177.300 -0.092 0.000 1.241 37 P CA 0.624 63.646 63.100 -0.130 0.000 0.781 37 P CB -0.151 31.547 31.700 -0.003 0.000 1.088 38 Y N -3.276 116.954 120.300 -0.117 0.000 2.609 38 Y HA 0.599 5.149 4.550 -0.001 0.000 0.342 38 Y C -0.381 175.461 175.900 -0.097 0.000 1.058 38 Y CA -2.151 55.868 58.100 -0.134 0.000 1.055 38 Y CB 0.222 38.666 38.460 -0.027 0.000 1.292 38 Y HN -0.304 nan 8.280 nan 0.000 0.476 39 Y N 0.087 120.536 120.300 0.248 0.000 2.392 39 Y HA 0.503 5.052 4.550 -0.002 0.000 0.323 39 Y C 1.345 177.416 175.900 0.286 0.000 1.291 39 Y CA 0.154 58.367 58.100 0.188 0.000 1.345 39 Y CB 1.579 40.138 38.460 0.164 0.000 1.320 39 Y HN 1.036 nan 8.280 nan 0.000 0.518 40 G N -0.109 108.945 108.800 0.424 0.000 2.194 40 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.236 40 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.236 40 G C 0.759 175.844 174.900 0.308 0.000 0.987 40 G CA 0.088 45.382 45.100 0.323 0.000 0.635 40 G HN 1.665 nan 8.290 nan 0.000 0.520 41 G N 0.367 109.348 108.800 0.301 0.000 2.634 41 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.309 41 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.309 41 G C 0.931 176.014 174.900 0.304 0.000 1.265 41 G CA 1.217 46.481 45.100 0.275 0.000 0.998 41 G HN 0.920 nan 8.290 nan 0.000 0.551 42 E N 1.062 121.432 120.200 0.283 0.000 2.204 42 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 42 E C 2.370 179.099 176.600 0.215 0.000 0.989 42 E CA 1.339 57.891 56.400 0.254 0.000 0.824 42 E CB -0.360 29.507 29.700 0.277 0.000 0.756 42 E HN 0.722 nan 8.360 nan 0.000 0.477 43 S N 1.160 116.984 115.700 0.206 0.000 3.513 43 S HA 0.206 4.676 4.470 -0.001 0.000 0.209 43 S C 0.357 175.030 174.600 0.120 0.000 1.446 43 S CA -0.600 57.630 58.200 0.051 0.000 1.150 43 S CB -0.389 62.703 63.200 -0.180 0.000 1.266 43 S HN 0.059 nan 8.310 nan 0.000 0.502 44 S N 0.640 116.430 115.700 0.150 0.000 2.617 44 S HA 0.674 5.144 4.470 -0.001 0.000 0.283 44 S C -0.156 174.504 174.600 0.101 0.000 1.189 44 S CA -0.708 57.591 58.200 0.165 0.000 1.036 44 S CB 1.598 64.896 63.200 0.164 0.000 1.014 44 S HN 0.370 nan 8.310 nan 0.000 0.522 45 S N 2.030 117.795 115.700 0.109 0.000 2.437 45 S HA 0.558 5.027 4.470 -0.001 0.000 0.305 45 S C -0.567 174.068 174.600 0.060 0.000 1.109 45 S CA -0.903 57.354 58.200 0.096 0.000 1.099 45 S CB -0.157 63.116 63.200 0.122 0.000 1.004 45 S HN 0.606 nan 8.310 nan 0.000 0.475 46 I N 4.155 124.753 120.570 0.047 0.000 2.359 46 I HA 0.489 4.658 4.170 -0.001 0.000 0.294 46 I C 0.565 176.721 176.117 0.065 0.000 0.987 46 I CA -0.216 61.095 61.300 0.018 0.000 1.225 46 I CB 0.952 38.948 38.000 -0.007 0.000 1.366 46 I HN 0.642 nan 8.210 nan 0.000 0.466 47 T N 7.099 121.687 114.554 0.057 0.000 2.932 47 T HA 0.582 4.931 4.350 -0.001 0.000 0.318 47 T C -2.664 172.072 174.700 0.059 0.000 1.265 47 T CA -0.877 61.277 62.100 0.091 0.000 1.036 47 T CB 2.077 71.013 68.868 0.112 0.000 1.209 47 T HN 0.406 nan 8.240 nan 0.000 0.484 48 P HA 0.255 nan 4.420 nan 0.000 0.286 48 P C 0.993 178.331 177.300 0.062 0.000 1.293 48 P CA -0.599 62.559 63.100 0.095 0.000 0.770 48 P CB 0.517 32.261 31.700 0.074 0.000 1.206 49 L N 0.222 121.462 121.223 0.028 0.000 2.127 49 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 49 L C 2.110 178.963 176.870 -0.028 0.000 1.089 49 L CA 1.993 56.753 54.840 -0.133 0.000 0.757 49 L CB -1.395 40.336 42.059 -0.546 0.000 0.899 49 L HN 0.264 nan 8.230 nan 0.000 0.434 50 E N -0.348 119.831 120.200 -0.036 0.000 2.160 50 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 50 E C 2.101 178.745 176.600 0.073 0.000 0.991 50 E CA 1.292 57.685 56.400 -0.012 0.000 0.810 50 E CB -0.165 29.515 29.700 -0.033 0.000 0.742 50 E HN 0.512 nan 8.360 nan 0.000 0.466 51 E N -0.059 120.171 120.200 0.050 0.000 2.208 51 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 51 E C 2.052 178.693 176.600 0.068 0.000 0.988 51 E CA 0.384 56.811 56.400 0.044 0.000 0.828 51 E CB -0.094 29.612 29.700 0.010 0.000 0.763 51 E HN 0.208 nan 8.360 nan 0.000 0.478 52 L N 0.069 121.334 121.223 0.070 0.000 2.027 52 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 52 L C 2.138 179.138 176.870 0.216 0.000 1.074 52 L CA 1.547 56.417 54.840 0.050 0.000 0.745 52 L CB -0.597 41.336 42.059 -0.209 0.000 0.898 52 L HN 0.007 nan 8.230 nan 0.000 0.433 53 Y N -0.011 120.364 120.300 0.125 0.000 2.128 53 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 53 Y C 2.671 178.683 175.900 0.187 0.000 1.154 53 Y CA 2.079 60.321 58.100 0.236 0.000 1.149 53 Y CB -0.531 38.002 38.460 0.121 0.000 0.976 53 Y HN 0.190 nan 8.280 nan 0.000 0.505 54 K N 0.975 121.524 120.400 0.248 0.000 2.026 54 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 54 K C 2.196 178.848 176.600 0.087 0.000 1.048 54 K CA 1.672 58.041 56.287 0.137 0.000 0.929 54 K CB -0.412 32.135 32.500 0.078 0.000 0.713 54 K HN 0.198 nan 8.250 nan 0.000 0.439 55 R N -1.053 119.480 120.500 0.056 0.000 2.105 55 R HA -0.093 4.246 4.340 -0.001 0.000 0.239 55 R C 1.151 177.324 176.300 -0.212 0.000 1.135 55 R CA 1.661 57.699 56.100 -0.103 0.000 0.967 55 R CB -0.281 29.918 30.300 -0.168 0.000 0.861 55 R HN 0.228 nan 8.270 nan 0.000 0.442 56 F N 0.989 120.970 119.950 0.051 0.000 2.692 56 F HA 0.195 4.721 4.527 -0.001 0.000 0.303 56 F C 0.501 176.320 175.800 0.032 0.000 1.114 56 F CA -0.002 58.034 58.000 0.060 0.000 1.361 56 F CB 0.468 39.562 39.000 0.157 0.000 1.063 56 F HN 0.046 nan 8.300 nan 0.000 0.550 57 Q N 0.741 120.621 119.800 0.133 0.000 2.494 57 Q HA -0.193 4.147 4.340 -0.001 0.000 0.272 57 Q C -0.592 175.469 176.000 0.101 0.000 1.145 57 Q CA 0.527 56.383 55.803 0.088 0.000 0.943 57 Q CB -1.746 27.023 28.738 0.050 0.000 1.338 57 Q HN 0.458 nan 8.270 nan 0.000 0.492 58 L N 0.944 122.255 121.223 0.148 0.000 2.352 58 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 58 L C 1.742 178.729 176.870 0.195 0.000 1.109 58 L CA -0.296 54.642 54.840 0.164 0.000 0.952 58 L CB 0.206 42.380 42.059 0.193 0.000 1.314 58 L HN 0.143 nan 8.230 nan 0.000 0.427 59 L N 1.451 122.742 121.223 0.112 0.000 2.456 59 L HA -0.139 4.200 4.340 -0.001 0.000 0.224 59 L C 2.432 179.340 176.870 0.064 0.000 1.148 59 L CA 0.766 55.654 54.840 0.080 0.000 0.825 59 L CB -0.237 41.851 42.059 0.049 0.000 0.937 59 L HN 0.703 nan 8.230 nan 0.000 0.450 60 E N 0.824 121.071 120.200 0.078 0.000 2.268 60 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 60 E C 1.117 177.709 176.600 -0.014 0.000 0.995 60 E CA 0.542 56.966 56.400 0.040 0.000 0.836 60 E CB -0.175 29.557 29.700 0.054 0.000 0.763 60 E HN 0.308 nan 8.360 nan 0.000 0.491 61 G N 2.237 111.025 108.800 -0.020 0.000 2.846 61 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.660 61 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.660 61 G C -2.674 171.798 174.900 -0.713 0.000 1.464 61 G CA -0.316 44.611 45.100 -0.289 0.000 0.891 61 G HN 0.215 nan 8.290 nan 0.000 0.552 62 P HA 0.328 nan 4.420 nan 0.000 0.275 62 P C -2.091 174.990 177.300 -0.364 0.000 1.227 62 P CA -1.071 61.443 63.100 -0.978 0.000 0.781 62 P CB 0.489 31.714 31.700 -0.791 0.000 0.906 63 P HA 0.068 nan 4.420 nan 0.000 0.272 63 P C 0.970 178.240 177.300 -0.051 0.000 1.240 63 P CA -0.120 62.932 63.100 -0.080 0.000 0.791 63 P CB 0.789 32.478 31.700 -0.018 0.000 0.978 64 E N 0.201 120.387 120.200 -0.023 0.000 2.136 64 E HA -0.276 4.073 4.350 -0.001 0.000 0.202 64 E C 1.467 178.087 176.600 0.034 0.000 1.019 64 E CA 2.145 58.546 56.400 0.003 0.000 0.819 64 E CB -1.497 28.207 29.700 0.007 0.000 0.739 64 E HN 0.616 nan 8.360 nan 0.000 0.458 65 T N -0.771 113.809 114.554 0.042 0.000 3.007 65 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 65 T C 1.764 176.536 174.700 0.121 0.000 1.107 65 T CA 0.942 63.085 62.100 0.071 0.000 1.118 65 T CB -0.211 68.697 68.868 0.067 0.000 0.889 65 T HN 0.103 nan 8.240 nan 0.000 0.506 66 M N 1.082 120.757 119.600 0.124 0.000 2.630 66 M HA 0.211 4.690 4.480 -0.001 0.000 0.254 66 M C 1.615 178.137 176.300 0.369 0.000 1.092 66 M CA 0.735 56.179 55.300 0.240 0.000 1.087 66 M CB -0.887 31.753 32.600 0.067 0.000 1.453 66 M HN 0.699 nan 8.290 nan 0.000 0.509 67 G N 1.294 110.225 108.800 0.218 0.000 2.632 67 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.224 67 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.224 67 G C -0.427 174.607 174.900 0.223 0.000 1.341 67 G CA -0.567 44.655 45.100 0.203 0.000 0.880 67 G HN 0.513 nan 8.290 nan 0.000 0.566 68 R N 1.181 121.796 120.500 0.192 0.000 2.421 68 R HA 0.404 4.743 4.340 -0.001 0.000 0.305 68 R C 1.843 178.316 176.300 0.289 0.000 1.039 68 R CA 1.072 57.273 56.100 0.169 0.000 1.003 68 R CB -0.004 30.358 30.300 0.104 0.000 0.959 68 R HN 1.055 nan 8.270 nan 0.000 0.427 69 G N 4.216 113.144 108.800 0.214 0.000 2.422 69 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 69 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 69 G C 1.064 176.134 174.900 0.283 0.000 1.140 69 G CA 0.089 45.327 45.100 0.230 0.000 0.775 69 G HN 0.553 nan 8.290 nan 0.000 0.545 70 R N 0.784 121.397 120.500 0.188 0.000 2.285 70 R HA -0.013 4.326 4.340 -0.001 0.000 0.213 70 R C 0.894 177.297 176.300 0.172 0.000 1.068 70 R CA 0.759 56.951 56.100 0.152 0.000 1.004 70 R CB -0.198 30.156 30.300 0.090 0.000 0.873 70 R HN 0.269 nan 8.270 nan 0.000 0.467 71 D N -1.007 119.513 120.400 0.200 0.000 2.340 71 D HA -0.019 4.620 4.640 -0.001 0.000 0.220 71 D C -0.259 176.056 176.300 0.025 0.000 1.039 71 D CA 0.312 54.366 54.000 0.090 0.000 0.866 71 D CB -0.033 40.769 40.800 0.003 0.000 0.913 71 D HN 0.067 nan 8.370 nan 0.000 0.523 72 W N 0.965 122.311 121.300 0.076 0.000 2.433 72 W HA 0.388 5.047 4.660 -0.001 0.000 0.315 72 W C -0.104 176.462 176.519 0.079 0.000 1.087 72 W CA -0.728 56.663 57.345 0.076 0.000 1.205 72 W CB 0.616 30.113 29.460 0.061 0.000 1.288 72 W HN -0.299 nan 8.180 nan 0.000 0.504 73 N N 1.924 120.795 118.700 0.285 0.000 2.664 73 N HA 0.347 5.086 4.740 -0.001 0.000 0.257 73 N C -1.640 173.998 175.510 0.214 0.000 1.108 73 N CA -0.432 52.751 53.050 0.221 0.000 0.822 73 N CB 1.490 40.101 38.487 0.207 0.000 1.199 73 N HN 0.036 nan 8.380 nan 0.000 0.529 74 V N 1.646 121.670 119.914 0.184 0.000 2.304 74 V HA 0.222 4.341 4.120 -0.001 0.000 0.269 74 V C -0.209 175.947 176.094 0.104 0.000 1.036 74 V CA -0.812 61.573 62.300 0.143 0.000 0.840 74 V CB 0.527 32.393 31.823 0.072 0.000 1.036 74 V HN 0.524 nan 8.190 nan 0.000 0.466 75 D N 3.880 124.358 120.400 0.131 0.000 2.425 75 D HA 0.146 4.785 4.640 -0.001 0.000 0.247 75 D C 1.142 177.483 176.300 0.068 0.000 1.147 75 D CA 0.059 54.126 54.000 0.112 0.000 0.879 75 D CB 1.829 42.725 40.800 0.160 0.000 1.179 75 D HN 0.324 nan 8.370 nan 0.000 0.456 76 L N 1.731 122.992 121.223 0.064 0.000 2.217 76 L HA 0.050 4.389 4.340 -0.001 0.000 0.211 76 L C 1.034 177.927 176.870 0.038 0.000 1.107 76 L CA 0.861 55.742 54.840 0.069 0.000 0.783 76 L CB -0.007 42.106 42.059 0.089 0.000 0.919 76 L HN 0.318 nan 8.230 nan 0.000 0.442 77 I N 1.110 121.683 120.570 0.004 0.000 2.862 77 I HA 0.214 4.383 4.170 -0.001 0.000 0.285 77 I C -2.374 173.681 176.117 -0.103 0.000 1.339 77 I CA -1.490 59.773 61.300 -0.063 0.000 1.002 77 I CB 1.065 39.016 38.000 -0.083 0.000 1.618 77 I HN -0.139 nan 8.210 nan 0.000 0.593 78 P HA 0.313 nan 4.420 nan 0.000 0.276 78 P C -0.913 176.227 177.300 -0.268 0.000 1.230 78 P CA -0.180 62.880 63.100 -0.066 0.000 0.776 78 P CB 1.247 32.890 31.700 -0.095 0.000 0.888 79 K N 2.148 122.409 120.400 -0.232 0.000 2.527 79 K HA 0.502 4.821 4.320 -0.001 0.000 0.260 79 K C -0.602 176.039 176.600 0.068 0.000 0.937 79 K CA -0.603 55.419 56.287 -0.442 0.000 0.826 79 K CB 2.105 34.022 32.500 -0.973 0.000 1.359 79 K HN 0.338 nan 8.250 nan 0.000 0.434 80 F N 1.446 121.426 119.950 0.050 0.000 2.399 80 F HA 0.412 4.938 4.527 -0.001 0.000 0.328 80 F C -0.017 176.073 175.800 0.484 0.000 1.084 80 F CA -1.429 56.724 58.000 0.255 0.000 1.053 80 F CB 0.965 39.931 39.000 -0.056 0.000 1.209 80 F HN 0.034 nan 8.300 nan 0.000 0.502 81 L N 3.280 124.893 121.223 0.650 0.000 2.282 81 L HA 0.300 4.640 4.340 -0.001 0.000 0.288 81 L C -0.047 176.985 176.870 0.270 0.000 1.033 81 L CA -0.445 54.635 54.840 0.399 0.000 0.807 81 L CB 0.851 42.952 42.059 0.070 0.000 1.209 81 L HN 0.449 nan 8.230 nan 0.000 0.423 82 M N 2.277 121.986 119.600 0.181 0.000 2.269 82 M HA 0.066 4.546 4.480 -0.001 0.000 0.350 82 M C 1.341 177.564 176.300 -0.128 0.000 1.429 82 M CA 0.176 55.439 55.300 -0.062 0.000 1.063 82 M CB 0.725 33.250 32.600 -0.124 0.000 1.841 82 M HN 0.869 nan 8.290 nan 0.000 0.455 83 A N 4.292 126.998 122.820 -0.189 0.000 1.933 83 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 83 A C 1.409 178.896 177.584 -0.162 0.000 1.175 83 A CA 1.623 53.549 52.037 -0.185 0.000 0.628 83 A CB -0.275 18.619 19.000 -0.176 0.000 0.814 83 A HN 0.819 nan 8.150 nan 0.000 0.444 84 N N -0.183 118.426 118.700 -0.151 0.000 2.235 84 N HA 0.188 4.927 4.740 -0.001 0.000 0.209 84 N C 0.658 176.094 175.510 -0.123 0.000 1.122 84 N CA 0.615 53.591 53.050 -0.123 0.000 0.845 84 N CB 0.216 38.635 38.487 -0.113 0.000 1.004 84 N HN 0.412 nan 8.380 nan 0.000 0.499 85 G N -0.197 108.528 108.800 -0.125 0.000 2.599 85 G HA2 0.071 4.030 3.960 -0.001 0.000 0.264 85 G HA3 0.071 4.030 3.960 -0.001 0.000 0.264 85 G C 0.648 175.476 174.900 -0.120 0.000 1.200 85 G CA -0.291 44.737 45.100 -0.120 0.000 0.896 85 G HN 0.120 nan 8.290 nan 0.000 0.536 86 Q N -0.852 118.851 119.800 -0.162 0.000 2.224 86 Q HA -0.058 4.281 4.340 -0.001 0.000 0.203 86 Q C 2.397 178.380 176.000 -0.027 0.000 0.970 86 Q CA 0.200 55.891 55.803 -0.187 0.000 0.865 86 Q CB -0.130 28.358 28.738 -0.418 0.000 0.922 86 Q HN 0.424 nan 8.270 nan 0.000 0.445 87 L N 0.554 121.755 121.223 -0.036 0.000 2.017 87 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 87 L C 2.155 178.997 176.870 -0.046 0.000 1.073 87 L CA 1.599 56.413 54.840 -0.043 0.000 0.745 87 L CB -0.870 41.143 42.059 -0.078 0.000 0.894 87 L HN 0.087 nan 8.230 nan 0.000 0.432 88 V N 0.348 120.213 119.914 -0.082 0.000 2.332 88 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 88 V C 2.635 178.729 176.094 0.002 0.000 1.055 88 V CA 1.847 64.089 62.300 -0.098 0.000 1.038 88 V CB -0.598 31.115 31.823 -0.183 0.000 0.651 88 V HN 0.465 nan 8.190 nan 0.000 0.450 89 K N -0.578 119.852 120.400 0.050 0.000 2.057 89 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 89 K C 2.170 178.895 176.600 0.208 0.000 1.049 89 K CA 1.619 58.002 56.287 0.159 0.000 0.931 89 K CB -0.273 32.382 32.500 0.259 0.000 0.714 89 K HN 0.404 nan 8.250 nan 0.000 0.440 90 M N 0.719 120.404 119.600 0.142 0.000 2.132 90 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 90 M C 2.141 178.551 176.300 0.183 0.000 1.065 90 M CA 1.461 56.799 55.300 0.064 0.000 1.122 90 M CB -0.331 32.166 32.600 -0.171 0.000 1.365 90 M HN 0.123 nan 8.290 nan 0.000 0.411 91 L N -0.022 121.289 121.223 0.147 0.000 2.046 91 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 91 L C 2.368 179.316 176.870 0.131 0.000 1.077 91 L CA 1.209 56.150 54.840 0.168 0.000 0.747 91 L CB -0.744 41.395 42.059 0.134 0.000 0.896 91 L HN 0.336 nan 8.230 nan 0.000 0.432 92 L N -1.482 119.814 121.223 0.121 0.000 2.046 92 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 92 L C 2.660 179.609 176.870 0.132 0.000 1.077 92 L CA 1.298 56.197 54.840 0.098 0.000 0.747 92 L CB -0.681 41.433 42.059 0.093 0.000 0.896 92 L HN 0.189 nan 8.230 nan 0.000 0.432 93 Y N 1.252 121.606 120.300 0.090 0.000 2.165 93 Y HA -0.335 4.215 4.550 -0.001 0.000 0.286 93 Y C 2.877 178.834 175.900 0.095 0.000 1.155 93 Y CA 2.148 60.307 58.100 0.098 0.000 1.164 93 Y CB -0.528 38.032 38.460 0.168 0.000 0.978 93 Y HN 0.320 nan 8.280 nan 0.000 0.513 94 T N -2.819 111.788 114.554 0.088 0.000 2.995 94 T HA -0.069 4.280 4.350 -0.001 0.000 0.269 94 T C 0.827 175.516 174.700 -0.018 0.000 1.091 94 T CA 0.983 63.097 62.100 0.024 0.000 1.128 94 T CB -0.361 68.672 68.868 0.274 0.000 0.891 94 T HN 0.598 nan 8.240 nan 0.000 0.492 95 E N -0.818 119.357 120.200 -0.042 0.000 3.181 95 E HA -0.172 4.177 4.350 -0.001 0.000 0.293 95 E C 0.831 177.307 176.600 -0.208 0.000 0.936 95 E CA 0.485 56.822 56.400 -0.106 0.000 0.975 95 E CB -2.253 27.383 29.700 -0.107 0.000 1.496 95 E HN 0.416 nan 8.360 nan 0.000 0.429 96 V N 1.096 120.880 119.914 -0.217 0.000 2.759 96 V HA -0.225 3.895 4.120 -0.001 0.000 0.256 96 V C 2.502 178.420 176.094 -0.294 0.000 1.080 96 V CA 2.661 64.750 62.300 -0.352 0.000 1.101 96 V CB -0.443 30.886 31.823 -0.823 0.000 0.698 96 V HN 0.650 nan 8.190 nan 0.000 0.477 97 T N -1.790 112.657 114.554 -0.178 0.000 2.946 97 T HA -0.286 4.063 4.350 -0.001 0.000 0.271 97 T C 1.906 176.493 174.700 -0.188 0.000 1.104 97 T CA 1.534 63.581 62.100 -0.088 0.000 1.114 97 T CB -0.686 68.194 68.868 0.019 0.000 0.867 97 T HN 0.562 nan 8.240 nan 0.000 0.513 98 R N 0.280 120.547 120.500 -0.388 0.000 2.159 98 R HA -0.071 4.268 4.340 -0.001 0.000 0.237 98 R C 0.950 177.005 176.300 -0.409 0.000 1.131 98 R CA 1.265 57.067 56.100 -0.496 0.000 0.982 98 R CB -0.227 29.576 30.300 -0.829 0.000 0.868 98 R HN 0.669 nan 8.270 nan 0.000 0.453 99 Y N -0.631 119.591 120.300 -0.131 0.000 2.531 99 Y HA 0.309 4.858 4.550 -0.002 0.000 0.249 99 Y C -0.187 175.606 175.900 -0.178 0.000 1.168 99 Y CA -0.834 57.177 58.100 -0.149 0.000 1.226 99 Y CB 0.783 39.135 38.460 -0.180 0.000 1.177 99 Y HN -0.113 nan 8.280 nan 0.000 0.527 100 L N 0.764 121.921 121.223 -0.110 0.000 2.362 100 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 100 L C -0.902 175.808 176.870 -0.267 0.000 1.002 100 L CA -0.810 53.860 54.840 -0.283 0.000 0.818 100 L CB 2.048 43.787 42.059 -0.532 0.000 1.298 100 L HN -0.028 nan 8.230 nan 0.000 0.420 101 D N 3.190 123.421 120.400 -0.283 0.000 2.479 101 D HA 0.295 4.934 4.640 -0.001 0.000 0.247 101 D C -0.543 175.634 176.300 -0.206 0.000 1.119 101 D CA -0.105 53.794 54.000 -0.168 0.000 0.922 101 D CB 0.731 41.483 40.800 -0.080 0.000 1.014 101 D HN 0.130 nan 8.370 nan 0.000 0.510 102 F N 1.495 121.433 119.950 -0.020 0.000 2.484 102 F HA 0.132 4.658 4.527 -0.001 0.000 0.360 102 F C 1.245 177.042 175.800 -0.006 0.000 1.101 102 F CA 0.023 58.024 58.000 0.001 0.000 1.251 102 F CB 1.106 40.108 39.000 0.004 0.000 1.132 102 F HN -0.112 nan 8.300 nan 0.000 0.570 103 K N 2.747 123.279 120.400 0.220 0.000 2.324 103 K HA 0.528 4.847 4.320 -0.001 0.000 0.253 103 K C -1.295 175.423 176.600 0.196 0.000 0.932 103 K CA -0.768 55.560 56.287 0.069 0.000 0.799 103 K CB 1.639 33.968 32.500 -0.285 0.000 1.154 103 K HN 0.412 nan 8.250 nan 0.000 0.425 104 V N 3.840 123.800 119.914 0.076 0.000 2.599 104 V HA -0.006 4.114 4.120 -0.001 0.000 0.300 104 V C 0.254 176.399 176.094 0.085 0.000 1.034 104 V CA -0.420 61.913 62.300 0.055 0.000 1.115 104 V CB 1.051 32.874 31.823 0.001 0.000 0.934 104 V HN 0.514 nan 8.190 nan 0.000 0.485 105 V N 5.057 124.970 119.914 -0.002 0.000 2.572 105 V HA 0.019 4.138 4.120 -0.001 0.000 0.291 105 V C 1.401 177.489 176.094 -0.010 0.000 1.039 105 V CA 0.403 62.642 62.300 -0.102 0.000 1.055 105 V CB 0.966 32.498 31.823 -0.485 0.000 0.969 105 V HN 1.076 nan 8.190 nan 0.000 0.482 106 E N 3.473 123.695 120.200 0.037 0.000 2.047 106 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 106 E C 0.913 177.547 176.600 0.057 0.000 0.987 106 E CA 0.999 57.432 56.400 0.055 0.000 0.799 106 E CB 0.172 29.920 29.700 0.079 0.000 0.752 106 E HN 0.838 nan 8.360 nan 0.000 0.449 107 G N -0.623 108.237 108.800 0.100 0.000 2.533 107 G HA2 0.475 4.434 3.960 -0.001 0.000 0.304 107 G HA3 0.475 4.434 3.960 -0.001 0.000 0.304 107 G C -1.523 173.339 174.900 -0.062 0.000 1.263 107 G CA -0.459 44.647 45.100 0.010 0.000 0.964 107 G HN 0.050 nan 8.290 nan 0.000 0.479 108 S N -0.247 115.165 115.700 -0.480 0.000 2.736 108 S HA 0.757 5.226 4.470 -0.001 0.000 0.285 108 S C -1.510 172.773 174.600 -0.529 0.000 1.163 108 S CA -0.647 57.451 58.200 -0.171 0.000 1.025 108 S CB 0.209 63.516 63.200 0.178 0.000 1.030 108 S HN 0.377 nan 8.310 nan 0.000 0.486 109 F N 2.411 122.484 119.950 0.206 0.000 2.611 109 F HA 0.820 5.346 4.527 -0.001 0.000 0.324 109 F C 0.011 175.907 175.800 0.161 0.000 1.061 109 F CA -0.933 57.155 58.000 0.148 0.000 0.954 109 F CB 1.910 40.972 39.000 0.104 0.000 1.301 109 F HN 0.358 nan 8.300 nan 0.000 0.482 110 V N 1.545 121.654 119.914 0.325 0.000 2.841 110 V HA 0.454 4.573 4.120 -0.001 0.000 0.310 110 V C -1.849 174.423 176.094 0.297 0.000 1.090 110 V CA -0.860 61.600 62.300 0.266 0.000 0.930 110 V CB 2.105 34.039 31.823 0.185 0.000 1.014 110 V HN 0.672 nan 8.190 nan 0.000 0.425 111 Y N 6.118 126.499 120.300 0.135 0.000 2.316 111 Y HA 0.621 5.171 4.550 -0.001 0.000 0.331 111 Y C 0.002 175.979 175.900 0.127 0.000 1.083 111 Y CA 0.118 58.285 58.100 0.113 0.000 1.206 111 Y CB 0.703 39.190 38.460 0.045 0.000 1.195 111 Y HN 0.600 nan 8.280 nan 0.000 0.497 112 K N 4.370 124.749 120.400 -0.036 0.000 2.581 112 K HA 0.332 4.651 4.320 -0.001 0.000 0.249 112 K C -0.163 176.350 176.600 -0.146 0.000 0.966 112 K CA 0.061 56.345 56.287 -0.005 0.000 0.811 112 K CB 1.181 33.683 32.500 0.004 0.000 1.223 112 K HN 0.984 nan 8.250 nan 0.000 0.438 113 G N 2.432 111.147 108.800 -0.142 0.000 2.305 113 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.287 113 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.287 113 G C 0.751 175.522 174.900 -0.216 0.000 1.036 113 G CA 1.046 46.083 45.100 -0.105 0.000 0.887 113 G HN 1.462 nan 8.290 nan 0.000 0.505 114 G N -1.906 106.563 108.800 -0.552 0.000 2.194 114 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.236 114 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.236 114 G C 0.155 174.749 174.900 -0.510 0.000 0.987 114 G CA 0.923 45.769 45.100 -0.424 0.000 0.635 114 G HN 1.235 nan 8.290 nan 0.000 0.520 115 K N 0.046 120.067 120.400 -0.631 0.000 2.508 115 K HA 0.689 5.008 4.320 -0.001 0.000 0.260 115 K C 0.015 176.344 176.600 -0.452 0.000 0.949 115 K CA -0.835 55.184 56.287 -0.447 0.000 0.834 115 K CB 2.387 34.629 32.500 -0.431 0.000 1.365 115 K HN 0.443 nan 8.250 nan 0.000 0.437 116 I N -1.400 118.938 120.570 -0.387 0.000 2.577 116 I HA 0.581 4.750 4.170 -0.001 0.000 0.305 116 I C -1.222 174.649 176.117 -0.410 0.000 0.986 116 I CA -0.669 60.512 61.300 -0.198 0.000 1.189 116 I CB 0.767 38.732 38.000 -0.058 0.000 1.355 116 I HN 0.460 nan 8.210 nan 0.000 0.476 117 Y N 2.051 122.420 120.300 0.115 0.000 2.553 117 Y HA 0.448 4.997 4.550 -0.001 0.000 0.347 117 Y C -0.320 175.717 175.900 0.228 0.000 1.019 117 Y CA -1.244 56.926 58.100 0.117 0.000 1.032 117 Y CB 1.340 39.762 38.460 -0.064 0.000 1.284 117 Y HN 0.389 nan 8.280 nan 0.000 0.466 118 K N 1.419 122.008 120.400 0.316 0.000 2.489 118 K HA 0.145 4.465 4.320 -0.001 0.000 0.278 118 K C -0.583 175.972 176.600 -0.075 0.000 1.000 118 K CA -0.137 56.141 56.287 -0.015 0.000 1.012 118 K CB 0.782 33.271 32.500 -0.018 0.000 0.903 118 K HN 0.437 nan 8.250 nan 0.000 0.485 119 V N 6.593 126.434 119.914 -0.122 0.000 2.439 119 V HA 0.073 4.192 4.120 -0.001 0.000 0.271 119 V C -1.726 174.322 176.094 -0.076 0.000 1.040 119 V CA -1.245 60.982 62.300 -0.121 0.000 1.002 119 V CB 0.536 32.351 31.823 -0.014 0.000 1.000 119 V HN 0.646 nan 8.190 nan 0.000 0.477 120 P HA 0.290 nan 4.420 nan 0.000 0.293 120 P C 0.038 177.451 177.300 0.189 0.000 1.300 120 P CA -0.384 62.760 63.100 0.072 0.000 0.792 120 P CB 1.649 33.404 31.700 0.091 0.000 0.925 121 S N 0.603 116.390 115.700 0.145 0.000 2.847 121 S HA 0.203 4.672 4.470 -0.001 0.000 0.254 121 S C 0.424 175.075 174.600 0.085 0.000 1.039 121 S CA -0.107 58.166 58.200 0.122 0.000 1.113 121 S CB -0.376 62.917 63.200 0.155 0.000 1.092 121 S HN 0.569 nan 8.310 nan 0.000 0.620 122 T N -1.350 113.255 114.554 0.084 0.000 2.901 122 T HA 0.542 4.891 4.350 -0.001 0.000 0.293 122 T C 0.456 175.184 174.700 0.047 0.000 1.084 122 T CA -0.650 61.474 62.100 0.039 0.000 1.008 122 T CB 1.700 70.588 68.868 0.034 0.000 1.170 122 T HN -0.015 nan 8.240 nan 0.000 0.509 123 E N 0.489 120.697 120.200 0.014 0.000 2.118 123 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 123 E C 1.864 178.495 176.600 0.050 0.000 0.992 123 E CA 1.748 58.162 56.400 0.024 0.000 0.804 123 E CB -0.310 29.393 29.700 0.004 0.000 0.741 123 E HN 0.717 nan 8.360 nan 0.000 0.458 124 T N 1.015 115.594 114.554 0.041 0.000 2.708 124 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 124 T C 1.624 176.357 174.700 0.055 0.000 1.037 124 T CA 1.266 63.392 62.100 0.042 0.000 1.146 124 T CB -0.209 68.678 68.868 0.030 0.000 0.865 124 T HN 0.225 nan 8.240 nan 0.000 0.435 125 E N 1.053 121.292 120.200 0.064 0.000 2.097 125 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 125 E C 2.555 179.214 176.600 0.099 0.000 1.000 125 E CA 1.112 57.555 56.400 0.072 0.000 0.804 125 E CB -0.266 29.480 29.700 0.076 0.000 0.740 125 E HN 0.482 nan 8.360 nan 0.000 0.454 126 A N 1.247 124.161 122.820 0.157 0.000 1.883 126 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 126 A C 2.188 179.860 177.584 0.146 0.000 1.186 126 A CA 1.253 53.431 52.037 0.236 0.000 0.624 126 A CB -0.669 18.532 19.000 0.336 0.000 0.822 126 A HN 0.157 nan 8.150 nan 0.000 0.444 127 L N -1.227 120.058 121.223 0.104 0.000 2.376 127 L HA -0.056 4.283 4.340 -0.001 0.000 0.219 127 L C 2.616 179.516 176.870 0.050 0.000 1.133 127 L CA 0.699 55.581 54.840 0.070 0.000 0.816 127 L CB -0.273 41.817 42.059 0.052 0.000 0.933 127 L HN 0.446 nan 8.230 nan 0.000 0.449 128 A N -1.334 121.516 122.820 0.050 0.000 2.238 128 A HA 0.055 4.374 4.320 -0.001 0.000 0.210 128 A C 1.270 178.876 177.584 0.036 0.000 1.179 128 A CA 0.020 52.081 52.037 0.040 0.000 0.827 128 A CB -0.001 19.023 19.000 0.041 0.000 0.856 128 A HN 0.225 nan 8.150 nan 0.000 0.488 129 S N 0.028 115.744 115.700 0.027 0.000 2.564 129 S HA 0.126 4.596 4.470 -0.001 0.000 0.278 129 S C 0.631 175.219 174.600 -0.020 0.000 1.333 129 S CA -0.302 57.894 58.200 -0.008 0.000 1.048 129 S CB 0.094 63.253 63.200 -0.068 0.000 0.900 129 S HN 0.539 nan 8.310 nan 0.000 0.505 130 N N 3.496 122.200 118.700 0.006 0.000 2.336 130 N HA 0.213 4.952 4.740 -0.001 0.000 0.189 130 N C 1.172 176.526 175.510 -0.259 0.000 1.113 130 N CA -0.022 53.035 53.050 0.011 0.000 0.858 130 N CB 0.040 38.650 38.487 0.204 0.000 0.970 130 N HN 0.524 nan 8.380 nan 0.000 0.471 131 L N -0.118 120.809 121.223 -0.493 0.000 2.275 131 L HA 0.046 4.385 4.340 -0.001 0.000 0.215 131 L C 0.353 176.971 176.870 -0.421 0.000 1.119 131 L CA 0.983 55.339 54.840 -0.808 0.000 0.790 131 L CB 0.052 41.653 42.059 -0.763 0.000 0.919 131 L HN 0.228 nan 8.230 nan 0.000 0.443 132 M N -2.202 117.261 119.600 -0.228 0.000 2.572 132 M HA 0.407 4.886 4.480 -0.001 0.000 0.299 132 M C 0.197 176.475 176.300 -0.036 0.000 1.205 132 M CA -0.467 54.776 55.300 -0.095 0.000 0.876 132 M CB 1.888 34.466 32.600 -0.037 0.000 1.728 132 M HN -0.129 nan 8.290 nan 0.000 0.458 133 G N 0.400 109.206 108.800 0.010 0.000 2.616 133 G HA2 0.315 4.274 3.960 -0.001 0.000 0.268 133 G HA3 0.315 4.274 3.960 -0.001 0.000 0.268 133 G C 0.598 175.550 174.900 0.086 0.000 1.213 133 G CA -0.599 44.532 45.100 0.052 0.000 0.926 133 G HN 0.941 nan 8.290 nan 0.000 0.523 134 M N -0.158 119.499 119.600 0.095 0.000 2.088 134 M HA -0.152 4.327 4.480 -0.001 0.000 0.256 134 M C 2.182 178.504 176.300 0.036 0.000 1.071 134 M CA 1.999 57.323 55.300 0.041 0.000 1.097 134 M CB -0.293 32.307 32.600 -0.000 0.000 1.315 134 M HN 0.543 nan 8.290 nan 0.000 0.406 135 F N 0.099 120.073 119.950 0.040 0.000 2.113 135 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 135 F C 2.553 178.396 175.800 0.071 0.000 1.103 135 F CA 1.954 59.984 58.000 0.051 0.000 1.248 135 F CB -0.487 38.537 39.000 0.040 0.000 0.999 135 F HN 0.305 nan 8.300 nan 0.000 0.475 136 E N 1.089 121.439 120.200 0.250 0.000 2.150 136 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 136 E C 2.148 178.865 176.600 0.194 0.000 0.985 136 E CA 1.204 57.715 56.400 0.185 0.000 0.814 136 E CB -0.079 29.690 29.700 0.115 0.000 0.752 136 E HN 0.464 nan 8.360 nan 0.000 0.466 137 K N 0.269 120.762 120.400 0.156 0.000 2.211 137 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 137 K C 1.985 178.712 176.600 0.212 0.000 1.050 137 K CA 1.076 57.474 56.287 0.184 0.000 0.945 137 K CB -0.080 32.487 32.500 0.111 0.000 0.732 137 K HN -0.007 nan 8.250 nan 0.000 0.451 138 R N 0.569 121.158 120.500 0.149 0.000 2.115 138 R HA 0.079 4.418 4.340 -0.001 0.000 0.226 138 R C 2.454 178.861 176.300 0.178 0.000 1.100 138 R CA 1.054 57.229 56.100 0.126 0.000 0.980 138 R CB -0.078 30.253 30.300 0.052 0.000 0.875 138 R HN 0.235 nan 8.270 nan 0.000 0.445 139 R N -0.331 120.304 120.500 0.226 0.000 2.092 139 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 139 R C 2.019 178.488 176.300 0.282 0.000 1.119 139 R CA 1.313 57.578 56.100 0.276 0.000 0.970 139 R CB -0.351 30.117 30.300 0.279 0.000 0.864 139 R HN 0.199 nan 8.270 nan 0.000 0.440 140 F N 2.017 122.053 119.950 0.144 0.000 2.171 140 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 140 F C 2.749 178.644 175.800 0.158 0.000 1.090 140 F CA 1.199 59.290 58.000 0.153 0.000 1.293 140 F CB -0.000 39.095 39.000 0.159 0.000 1.013 140 F HN -0.159 nan 8.300 nan 0.000 0.486 141 R N 1.381 121.964 120.500 0.139 0.000 2.083 141 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 141 R C 2.032 178.307 176.300 -0.042 0.000 1.137 141 R CA 1.953 58.069 56.100 0.027 0.000 0.951 141 R CB -0.544 29.808 30.300 0.087 0.000 0.851 141 R HN 0.309 nan 8.270 nan 0.000 0.434 142 K N -0.612 119.810 120.400 0.037 0.000 2.057 142 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 142 K C 2.072 178.572 176.600 -0.167 0.000 1.049 142 K CA 1.669 57.996 56.287 0.067 0.000 0.931 142 K CB -0.397 32.268 32.500 0.275 0.000 0.714 142 K HN 0.166 nan 8.250 nan 0.000 0.440 143 F N 1.912 121.448 119.950 -0.689 0.000 2.095 143 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 143 F C 1.799 177.271 175.800 -0.547 0.000 1.104 143 F CA 1.340 58.657 58.000 -1.139 0.000 1.232 143 F CB -0.103 38.301 39.000 -0.994 0.000 0.987 143 F HN -0.096 nan 8.300 nan 0.000 0.475 144 L N 0.138 120.968 121.223 -0.655 0.000 2.083 144 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 144 L C 2.718 179.373 176.870 -0.359 0.000 1.083 144 L CA 1.299 55.793 54.840 -0.576 0.000 0.752 144 L CB -0.989 40.822 42.059 -0.413 0.000 0.899 144 L HN 0.343 nan 8.230 nan 0.000 0.433 145 V N -1.587 118.199 119.914 -0.212 0.000 2.407 145 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 145 V C 2.298 178.357 176.094 -0.059 0.000 1.055 145 V CA 1.777 64.022 62.300 -0.093 0.000 1.049 145 V CB -0.837 30.981 31.823 -0.009 0.000 0.662 145 V HN 0.404 nan 8.190 nan 0.000 0.455 146 F N 1.004 120.838 119.950 -0.194 0.000 2.102 146 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 146 F C 2.174 177.893 175.800 -0.134 0.000 1.105 146 F CA 2.635 60.582 58.000 -0.089 0.000 1.239 146 F CB -0.384 38.607 39.000 -0.016 0.000 0.991 146 F HN 0.071 nan 8.300 nan 0.000 0.474 147 V N 0.839 120.387 119.914 -0.610 0.000 2.343 147 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 147 V C 2.791 178.665 176.094 -0.367 0.000 1.051 147 V CA 1.780 63.686 62.300 -0.656 0.000 1.036 147 V CB -1.502 29.916 31.823 -0.676 0.000 0.654 147 V HN 0.533 nan 8.190 nan 0.000 0.451 148 A N 0.364 123.025 122.820 -0.265 0.000 1.902 148 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 148 A C 2.014 179.535 177.584 -0.105 0.000 1.181 148 A CA 1.941 53.886 52.037 -0.153 0.000 0.623 148 A CB -0.607 18.322 19.000 -0.119 0.000 0.818 148 A HN 0.596 nan 8.150 nan 0.000 0.443 149 N N -1.215 117.423 118.700 -0.103 0.000 2.459 149 N HA -0.008 4.731 4.740 -0.001 0.000 0.181 149 N C 0.269 175.741 175.510 -0.063 0.000 1.046 149 N CA 0.073 53.086 53.050 -0.062 0.000 0.904 149 N CB -0.294 38.180 38.487 -0.021 0.000 0.964 149 N HN 0.515 nan 8.380 nan 0.000 0.444 150 F N 2.174 121.958 119.950 -0.278 0.000 2.602 150 F HA 0.009 4.535 4.527 -0.001 0.000 0.367 150 F C 0.256 175.994 175.800 -0.103 0.000 1.126 150 F CA 0.190 58.041 58.000 -0.249 0.000 1.321 150 F CB 0.526 39.240 39.000 -0.477 0.000 1.094 150 F HN -0.134 nan 8.300 nan 0.000 0.594 151 D N 5.039 125.013 120.400 -0.710 0.000 2.470 151 D HA 0.098 4.737 4.640 -0.001 0.000 0.233 151 D C 0.357 176.368 176.300 -0.482 0.000 1.372 151 D CA -0.307 53.458 54.000 -0.391 0.000 0.994 151 D CB 0.950 41.628 40.800 -0.204 0.000 1.377 151 D HN 0.742 nan 8.370 nan 0.000 0.586 152 E N 1.496 121.509 120.200 -0.311 0.000 2.233 152 E HA -0.179 4.170 4.350 -0.001 0.000 0.199 152 E C 0.643 177.307 176.600 0.105 0.000 1.004 152 E CA 0.874 57.234 56.400 -0.066 0.000 0.819 152 E CB 0.253 29.989 29.700 0.060 0.000 0.738 152 E HN 0.360 nan 8.360 nan 0.000 0.478 153 N N 0.755 119.456 118.700 0.001 0.000 2.322 153 N HA -0.031 4.708 4.740 -0.001 0.000 0.194 153 N C -0.558 174.898 175.510 -0.089 0.000 1.126 153 N CA 0.392 53.438 53.050 -0.007 0.000 0.845 153 N CB 0.565 39.037 38.487 -0.024 0.000 0.976 153 N HN 0.020 nan 8.380 nan 0.000 0.475 154 D N -0.106 120.189 120.400 -0.175 0.000 2.389 154 D HA 0.280 4.919 4.640 -0.001 0.000 0.256 154 D C -2.101 173.794 176.300 -0.676 0.000 1.239 154 D CA -2.025 51.792 54.000 -0.306 0.000 0.925 154 D CB 1.759 42.432 40.800 -0.212 0.000 1.145 154 D HN -0.149 nan 8.370 nan 0.000 0.542 155 P HA -0.146 nan 4.420 nan 0.000 0.220 155 P C 1.258 178.076 177.300 -0.803 0.000 1.144 155 P CA 0.897 63.062 63.100 -1.558 0.000 0.800 155 P CB 0.328 31.546 31.700 -0.803 0.000 0.772 156 K N 0.100 120.254 120.400 -0.411 0.000 2.103 156 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 156 K C 1.687 178.239 176.600 -0.079 0.000 1.048 156 K CA 1.983 58.161 56.287 -0.181 0.000 0.930 156 K CB -0.530 31.897 32.500 -0.122 0.000 0.716 156 K HN 0.205 nan 8.250 nan 0.000 0.444 157 T N -1.580 112.903 114.554 -0.119 0.000 3.113 157 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 157 T C 1.386 176.307 174.700 0.368 0.000 1.143 157 T CA 0.216 62.351 62.100 0.058 0.000 1.090 157 T CB -0.249 68.578 68.868 -0.069 0.000 0.922 157 T HN 0.042 nan 8.240 nan 0.000 0.521 158 F N 1.915 121.953 119.950 0.148 0.000 2.502 158 F HA 0.271 4.797 4.527 -0.001 0.000 0.298 158 F C 1.358 177.424 175.800 0.444 0.000 1.111 158 F CA -0.491 57.738 58.000 0.382 0.000 1.445 158 F CB -1.159 37.991 39.000 0.251 0.000 1.081 158 F HN 0.336 nan 8.300 nan 0.000 0.558 159 E N -0.244 120.229 120.200 0.454 0.000 2.328 159 E HA -0.280 4.069 4.350 -0.001 0.000 0.233 159 E C 1.463 178.167 176.600 0.173 0.000 1.219 159 E CA 0.462 57.018 56.400 0.259 0.000 0.717 159 E CB -1.836 27.991 29.700 0.211 0.000 1.210 159 E HN 0.617 nan 8.360 nan 0.000 0.381 160 G N -1.258 107.666 108.800 0.206 0.000 2.179 160 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.260 160 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.260 160 G C 0.487 175.489 174.900 0.170 0.000 0.977 160 G CA 0.563 45.752 45.100 0.148 0.000 0.641 160 G HN 0.957 nan 8.290 nan 0.000 0.533 161 V N -1.398 118.660 119.914 0.240 0.000 2.785 161 V HA 0.729 4.848 4.120 -0.001 0.000 0.300 161 V C 0.115 176.341 176.094 0.220 0.000 1.062 161 V CA -0.440 61.971 62.300 0.185 0.000 1.029 161 V CB 2.023 33.945 31.823 0.166 0.000 1.024 161 V HN 0.190 nan 8.190 nan 0.000 0.477 162 D N 4.097 124.571 120.400 0.123 0.000 2.428 162 D HA 0.453 5.093 4.640 -0.001 0.000 0.221 162 D C -1.807 174.482 176.300 -0.018 0.000 1.123 162 D CA -2.325 51.725 54.000 0.084 0.000 0.869 162 D CB 1.720 42.569 40.800 0.081 0.000 1.032 162 D HN 0.383 nan 8.370 nan 0.000 0.506 163 P HA -0.127 nan 4.420 nan 0.000 0.219 163 P C 0.708 177.970 177.300 -0.063 0.000 1.146 163 P CA 1.193 64.207 63.100 -0.144 0.000 0.808 163 P CB 0.244 31.812 31.700 -0.220 0.000 0.779 164 Q N -2.033 117.750 119.800 -0.027 0.000 2.425 164 Q HA 0.109 4.448 4.340 -0.001 0.000 0.204 164 Q C 1.090 177.094 176.000 0.008 0.000 0.933 164 Q CA 0.499 56.303 55.803 0.001 0.000 0.939 164 Q CB 0.082 28.832 28.738 0.020 0.000 1.044 164 Q HN 0.360 nan 8.270 nan 0.000 0.513 165 N N -0.618 118.087 118.700 0.008 0.000 2.160 165 N HA 0.024 4.764 4.740 -0.001 0.000 0.242 165 N C -0.288 175.227 175.510 0.007 0.000 1.204 165 N CA 0.257 53.314 53.050 0.012 0.000 0.813 165 N CB 0.960 39.459 38.487 0.021 0.000 1.384 165 N HN -0.056 nan 8.380 nan 0.000 0.476 166 T N 2.472 117.031 114.554 0.009 0.000 2.853 166 T HA 0.129 4.478 4.350 -0.001 0.000 0.298 166 T C 0.809 175.506 174.700 -0.007 0.000 0.978 166 T CA 0.042 62.146 62.100 0.006 0.000 1.152 166 T CB 0.694 69.573 68.868 0.019 0.000 0.914 166 T HN 0.196 nan 8.240 nan 0.000 0.539 167 S N 3.510 119.202 115.700 -0.014 0.000 2.593 167 S HA 0.184 4.653 4.470 -0.001 0.000 0.269 167 S C 1.432 176.009 174.600 -0.039 0.000 1.334 167 S CA -0.836 57.348 58.200 -0.027 0.000 1.015 167 S CB 0.549 63.727 63.200 -0.037 0.000 0.912 167 S HN 0.601 nan 8.310 nan 0.000 0.541 168 M N 1.230 120.800 119.600 -0.051 0.000 2.229 168 M HA 0.026 4.506 4.480 -0.001 0.000 0.264 168 M C 2.213 178.425 176.300 -0.147 0.000 1.063 168 M CA 1.423 56.655 55.300 -0.113 0.000 1.114 168 M CB -0.766 31.826 32.600 -0.014 0.000 1.387 168 M HN 0.894 nan 8.290 nan 0.000 0.420 169 R N -0.171 120.301 120.500 -0.046 0.000 2.103 169 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 169 R C 1.346 177.677 176.300 0.051 0.000 1.142 169 R CA 2.121 58.254 56.100 0.055 0.000 0.960 169 R CB -0.412 29.884 30.300 -0.007 0.000 0.858 169 R HN 0.362 nan 8.270 nan 0.000 0.439 170 D N -0.419 119.981 120.400 -0.000 0.000 2.183 170 D HA -0.090 4.550 4.640 -0.001 0.000 0.203 170 D C 1.897 178.195 176.300 -0.002 0.000 0.969 170 D CA 0.824 54.823 54.000 -0.002 0.000 0.842 170 D CB 0.028 40.821 40.800 -0.013 0.000 0.957 170 D HN 0.090 nan 8.370 nan 0.000 0.484 171 V N 0.655 120.560 119.914 -0.016 0.000 2.295 171 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 171 V C 2.038 178.207 176.094 0.125 0.000 1.049 171 V CA 1.317 63.631 62.300 0.023 0.000 1.024 171 V CB -0.643 31.200 31.823 0.034 0.000 0.648 171 V HN 0.148 nan 8.190 nan 0.000 0.447 172 Y N 0.654 121.004 120.300 0.082 0.000 2.207 172 Y HA -0.177 4.372 4.550 -0.001 0.000 0.287 172 Y C 2.672 178.590 175.900 0.030 0.000 1.156 172 Y CA 1.277 59.380 58.100 0.006 0.000 1.182 172 Y CB -0.627 37.794 38.460 -0.066 0.000 0.979 172 Y HN 0.145 nan 8.280 nan 0.000 0.521 173 R N 0.109 120.698 120.500 0.148 0.000 2.096 173 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 173 R C 2.282 178.574 176.300 -0.014 0.000 1.127 173 R CA 1.499 57.630 56.100 0.052 0.000 0.968 173 R CB -0.257 30.053 30.300 0.017 0.000 0.861 173 R HN 0.265 nan 8.270 nan 0.000 0.440 174 K N 0.028 120.382 120.400 -0.078 0.000 2.152 174 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 174 K C 0.796 177.101 176.600 -0.492 0.000 1.048 174 K CA 1.398 57.493 56.287 -0.319 0.000 0.933 174 K CB 0.053 32.289 32.500 -0.439 0.000 0.721 174 K HN 0.081 nan 8.250 nan 0.000 0.447 175 F N 0.626 120.583 119.950 0.012 0.000 2.664 175 F HA 0.132 4.658 4.527 -0.001 0.000 0.303 175 F C 0.029 175.854 175.800 0.042 0.000 1.092 175 F CA -0.260 57.767 58.000 0.046 0.000 1.305 175 F CB 0.267 39.324 39.000 0.095 0.000 1.054 175 F HN 0.045 nan 8.300 nan 0.000 0.565 176 D N 1.858 122.331 120.400 0.121 0.000 2.697 176 D HA -0.219 4.420 4.640 -0.001 0.000 0.235 176 D C -0.498 175.846 176.300 0.074 0.000 1.167 176 D CA 0.456 54.499 54.000 0.072 0.000 0.656 176 D CB -0.936 39.893 40.800 0.048 0.000 1.025 176 D HN 0.211 nan 8.370 nan 0.000 0.419 177 L N 0.227 121.489 121.223 0.065 0.000 2.292 177 L HA 0.577 4.916 4.340 -0.001 0.000 0.284 177 L C 1.806 178.611 176.870 -0.107 0.000 1.065 177 L CA -0.231 54.594 54.840 -0.026 0.000 0.806 177 L CB 1.506 43.509 42.059 -0.094 0.000 1.175 177 L HN 0.183 nan 8.230 nan 0.000 0.431 178 G N 1.292 110.026 108.800 -0.110 0.000 2.588 178 G HA2 0.156 4.115 3.960 -0.001 0.000 0.281 178 G HA3 0.156 4.115 3.960 -0.001 0.000 0.281 178 G C 0.376 175.168 174.900 -0.180 0.000 1.236 178 G CA -0.335 44.696 45.100 -0.115 0.000 0.969 178 G HN 0.759 nan 8.290 nan 0.000 0.504 179 Q N -0.841 118.876 119.800 -0.138 0.000 2.124 179 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 179 Q C 1.896 177.803 176.000 -0.155 0.000 0.977 179 Q CA 1.556 57.271 55.803 -0.147 0.000 0.850 179 Q CB 0.027 28.709 28.738 -0.093 0.000 0.901 179 Q HN 0.601 nan 8.270 nan 0.000 0.429 180 D N -0.138 120.192 120.400 -0.116 0.000 2.144 180 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 180 D C 1.961 178.184 176.300 -0.128 0.000 0.984 180 D CA 1.095 55.048 54.000 -0.079 0.000 0.834 180 D CB 0.143 40.917 40.800 -0.042 0.000 0.955 180 D HN 0.097 nan 8.370 nan 0.000 0.465 181 V N 1.689 121.448 119.914 -0.258 0.000 2.358 181 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 181 V C 2.545 178.136 176.094 -0.838 0.000 1.047 181 V CA 1.008 62.925 62.300 -0.639 0.000 1.035 181 V CB -0.326 31.202 31.823 -0.490 0.000 0.658 181 V HN 0.168 nan 8.190 nan 0.000 0.452 182 I N -0.002 120.196 120.570 -0.620 0.000 2.208 182 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 182 I C 2.343 178.299 176.117 -0.268 0.000 1.097 182 I CA 1.563 62.460 61.300 -0.671 0.000 1.363 182 I CB -0.512 37.089 38.000 -0.665 0.000 1.051 182 I HN 0.324 nan 8.210 nan 0.000 0.413 183 D N 1.083 121.380 120.400 -0.173 0.000 2.103 183 D HA -0.229 4.410 4.640 -0.001 0.000 0.190 183 D C 2.058 178.408 176.300 0.083 0.000 0.997 183 D CA 1.878 55.856 54.000 -0.036 0.000 0.833 183 D CB -0.407 40.353 40.800 -0.066 0.000 0.961 183 D HN 0.502 nan 8.370 nan 0.000 0.447 184 F N 0.400 120.346 119.950 -0.006 0.000 2.259 184 F HA -0.022 4.505 4.527 -0.001 0.000 0.298 184 F C 2.224 178.073 175.800 0.082 0.000 1.088 184 F CA 1.003 59.021 58.000 0.029 0.000 1.358 184 F CB -0.932 38.037 39.000 -0.052 0.000 1.040 184 F HN -0.237 nan 8.300 nan 0.000 0.505 185 T N 0.784 115.162 114.554 -0.293 0.000 2.674 185 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 185 T C 2.263 177.060 174.700 0.163 0.000 1.039 185 T CA 1.641 63.723 62.100 -0.029 0.000 1.150 185 T CB -1.111 67.734 68.868 -0.039 0.000 0.864 185 T HN 0.520 nan 8.240 nan 0.000 0.427 186 G N 0.474 109.418 108.800 0.239 0.000 2.418 186 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 186 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 186 G C 1.379 176.369 174.900 0.151 0.000 1.158 186 G CA 0.539 45.763 45.100 0.207 0.000 0.771 186 G HN 0.571 nan 8.290 nan 0.000 0.545 187 H N -0.433 118.750 119.070 0.189 0.000 2.486 187 H HA 0.291 4.846 4.556 -0.001 0.000 0.287 187 H C 2.546 178.006 175.328 0.220 0.000 1.010 187 H CA 0.724 56.901 56.048 0.214 0.000 1.324 187 H CB 0.541 30.419 29.762 0.192 0.000 1.446 187 H HN 0.443 nan 8.280 nan 0.000 0.537 188 A N 0.230 123.242 122.820 0.319 0.000 2.229 188 A HA 0.199 4.519 4.320 -0.001 0.000 0.211 188 A C 2.048 179.712 177.584 0.133 0.000 1.193 188 A CA -0.093 52.114 52.037 0.284 0.000 0.879 188 A CB 0.148 19.321 19.000 0.289 0.000 0.911 188 A HN 0.122 nan 8.150 nan 0.000 0.492 189 L N -1.398 119.845 121.223 0.034 0.000 2.265 189 L HA 0.180 4.519 4.340 -0.001 0.000 0.195 189 L C 2.748 179.586 176.870 -0.054 0.000 1.083 189 L CA 1.005 55.728 54.840 -0.195 0.000 0.798 189 L CB -0.262 41.728 42.059 -0.115 0.000 0.989 189 L HN 0.296 nan 8.230 nan 0.000 0.472 190 A N -0.556 122.224 122.820 -0.067 0.000 2.123 190 A HA 0.086 4.405 4.320 -0.001 0.000 0.214 190 A C 1.443 178.802 177.584 -0.375 0.000 1.152 190 A CA 0.268 52.156 52.037 -0.247 0.000 0.728 190 A CB -0.178 18.625 19.000 -0.328 0.000 0.814 190 A HN 0.426 nan 8.150 nan 0.000 0.464 191 L N -2.706 118.417 121.223 -0.168 0.000 4.089 191 L HA -0.255 4.085 4.340 -0.001 0.000 0.408 191 L C -0.522 176.297 176.870 -0.086 0.000 1.184 191 L CA -0.222 54.562 54.840 -0.093 0.000 0.947 191 L CB -2.667 39.210 42.059 -0.302 0.000 2.066 191 L HN 0.472 nan 8.230 nan 0.000 0.851 192 Y N -0.106 120.127 120.300 -0.112 0.000 2.379 192 Y HA 0.093 4.642 4.550 -0.001 0.000 0.337 192 Y C 1.913 177.741 175.900 -0.120 0.000 1.238 192 Y CA -0.107 57.912 58.100 -0.135 0.000 1.405 192 Y CB 0.368 38.669 38.460 -0.266 0.000 1.310 192 Y HN 0.019 nan 8.280 nan 0.000 0.569 193 R N -0.084 120.537 120.500 0.201 0.000 2.127 193 R HA 0.014 4.353 4.340 -0.001 0.000 0.217 193 R C 0.356 176.766 176.300 0.183 0.000 1.074 193 R CA 1.220 57.450 56.100 0.215 0.000 0.991 193 R CB 0.028 30.460 30.300 0.221 0.000 0.895 193 R HN 0.747 nan 8.270 nan 0.000 0.450 194 T N -3.052 111.579 114.554 0.129 0.000 2.864 194 T HA 0.250 4.599 4.350 -0.001 0.000 0.289 194 T C -0.331 174.463 174.700 0.157 0.000 1.082 194 T CA -0.992 61.210 62.100 0.169 0.000 1.009 194 T CB 2.027 70.969 68.868 0.124 0.000 1.234 194 T HN -0.241 nan 8.240 nan 0.000 0.526 195 D N 0.181 120.677 120.400 0.160 0.000 2.358 195 D HA 0.166 4.806 4.640 -0.001 0.000 0.224 195 D C 0.707 176.908 176.300 -0.165 0.000 1.123 195 D CA -0.040 53.989 54.000 0.048 0.000 0.833 195 D CB 0.074 40.898 40.800 0.040 0.000 0.946 195 D HN 0.468 nan 8.370 nan 0.000 0.505 196 D N 0.114 120.461 120.400 -0.087 0.000 2.158 196 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 196 D C 1.935 178.122 176.300 -0.188 0.000 0.995 196 D CA 0.911 54.849 54.000 -0.103 0.000 0.846 196 D CB -0.392 40.389 40.800 -0.031 0.000 0.941 196 D HN 0.535 nan 8.370 nan 0.000 0.456 197 Y N 0.250 120.347 120.300 -0.338 0.000 2.315 197 Y HA -0.081 4.468 4.550 -0.001 0.000 0.288 197 Y C 2.033 177.819 175.900 -0.190 0.000 1.154 197 Y CA 0.631 58.495 58.100 -0.393 0.000 1.229 197 Y CB -0.826 37.047 38.460 -0.977 0.000 0.980 197 Y HN -0.057 nan 8.280 nan 0.000 0.540 198 L N 0.560 121.221 121.223 -0.937 0.000 2.079 198 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 198 L C 0.992 177.706 176.870 -0.260 0.000 1.081 198 L CA 1.565 56.019 54.840 -0.644 0.000 0.752 198 L CB -0.383 41.388 42.059 -0.480 0.000 0.896 198 L HN 0.316 nan 8.230 nan 0.000 0.433 199 D N -0.763 119.520 120.400 -0.195 0.000 2.463 199 D HA 0.115 4.754 4.640 -0.001 0.000 0.224 199 D C 0.420 176.679 176.300 -0.068 0.000 1.174 199 D CA 0.212 54.150 54.000 -0.103 0.000 0.829 199 D CB 0.545 41.295 40.800 -0.083 0.000 0.993 199 D HN 0.304 nan 8.370 nan 0.000 0.497 200 Q N 0.363 120.126 119.800 -0.062 0.000 2.359 200 Q HA 0.419 4.759 4.340 -0.001 0.000 0.275 200 Q C -2.589 173.410 176.000 -0.003 0.000 1.082 200 Q CA -2.001 53.791 55.803 -0.019 0.000 0.849 200 Q CB 1.742 30.480 28.738 -0.001 0.000 1.377 200 Q HN -0.108 nan 8.270 nan 0.000 0.452 201 P HA -0.032 nan 4.420 nan 0.000 0.266 201 P C 0.782 178.085 177.300 0.006 0.000 1.195 201 P CA 0.099 63.201 63.100 0.002 0.000 0.768 201 P CB 0.413 32.116 31.700 0.004 0.000 0.838 202 C N 2.701 121.990 119.300 -0.017 0.000 2.432 202 C HA -0.041 4.418 4.460 -0.001 0.000 0.282 202 C C 2.302 177.239 174.990 -0.089 0.000 1.388 202 C CA 0.009 59.008 59.018 -0.033 0.000 1.777 202 C CB -2.100 25.615 27.740 -0.041 0.000 1.882 202 C HN 0.513 nan 8.230 nan 0.000 0.520 203 L N 2.125 123.282 121.223 -0.110 0.000 2.013 203 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 203 L C 2.754 179.557 176.870 -0.111 0.000 1.073 203 L CA 2.567 57.309 54.840 -0.163 0.000 0.753 203 L CB -1.087 40.924 42.059 -0.079 0.000 0.890 203 L HN 0.548 nan 8.230 nan 0.000 0.432 204 E N -1.493 118.693 120.200 -0.024 0.000 2.110 204 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 204 E C 1.833 178.437 176.600 0.007 0.000 0.988 204 E CA 1.702 58.107 56.400 0.009 0.000 0.804 204 E CB -0.052 29.696 29.700 0.080 0.000 0.745 204 E HN 0.609 nan 8.360 nan 0.000 0.458 205 T N 1.257 115.846 114.554 0.058 0.000 2.737 205 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 205 T C 1.930 176.595 174.700 -0.058 0.000 1.038 205 T CA 1.219 63.358 62.100 0.065 0.000 1.144 205 T CB -0.187 68.781 68.868 0.167 0.000 0.866 205 T HN 0.178 nan 8.240 nan 0.000 0.434 206 I N 1.719 122.201 120.570 -0.146 0.000 2.151 206 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 206 I C 2.303 178.285 176.117 -0.225 0.000 1.080 206 I CA 1.483 62.615 61.300 -0.279 0.000 1.339 206 I CB -0.536 37.104 38.000 -0.601 0.000 1.039 206 I HN 0.343 nan 8.210 nan 0.000 0.409 207 N N 0.254 118.848 118.700 -0.177 0.000 2.166 207 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 207 N C 1.948 177.389 175.510 -0.114 0.000 1.019 207 N CA 0.834 53.813 53.050 -0.119 0.000 0.856 207 N CB -0.062 38.375 38.487 -0.083 0.000 0.993 207 N HN 0.301 nan 8.380 nan 0.000 0.426 208 R N 0.609 121.031 120.500 -0.129 0.000 2.092 208 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 208 R C 2.054 178.292 176.300 -0.103 0.000 1.119 208 R CA 0.903 56.912 56.100 -0.153 0.000 0.970 208 R CB -0.188 29.952 30.300 -0.268 0.000 0.864 208 R HN 0.274 nan 8.270 nan 0.000 0.440 209 I N 0.826 121.342 120.570 -0.091 0.000 2.252 209 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 209 I C 2.052 178.140 176.117 -0.047 0.000 1.102 209 I CA 1.278 62.546 61.300 -0.054 0.000 1.385 209 I CB -0.194 37.771 38.000 -0.059 0.000 1.064 209 I HN 0.089 nan 8.210 nan 0.000 0.414 210 K N 0.520 120.866 120.400 -0.091 0.000 2.063 210 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 210 K C 2.115 178.686 176.600 -0.048 0.000 1.048 210 K CA 1.448 57.690 56.287 -0.076 0.000 0.928 210 K CB -0.376 32.074 32.500 -0.083 0.000 0.713 210 K HN 0.150 nan 8.250 nan 0.000 0.442 211 L N 0.414 121.603 121.223 -0.057 0.000 2.042 211 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 211 L C 2.130 178.963 176.870 -0.061 0.000 1.076 211 L CA 1.656 56.452 54.840 -0.073 0.000 0.749 211 L CB -0.659 41.341 42.059 -0.099 0.000 0.893 211 L HN 0.179 nan 8.230 nan 0.000 0.432 212 Y N -0.312 119.900 120.300 -0.147 0.000 2.089 212 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 212 Y C 2.668 178.489 175.900 -0.130 0.000 1.139 212 Y CA 2.158 60.163 58.100 -0.159 0.000 1.123 212 Y CB -0.260 38.128 38.460 -0.120 0.000 0.980 212 Y HN 0.257 nan 8.280 nan 0.000 0.493 213 S N 0.106 115.918 115.700 0.186 0.000 2.382 213 S HA -0.214 4.255 4.470 -0.001 0.000 0.228 213 S C 1.677 176.275 174.600 -0.002 0.000 1.027 213 S CA 1.734 59.999 58.200 0.108 0.000 0.991 213 S CB -0.323 62.901 63.200 0.040 0.000 0.823 213 S HN 0.547 nan 8.310 nan 0.000 0.469 214 E N 1.045 121.222 120.200 -0.039 0.000 2.158 214 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 214 E C 0.315 176.858 176.600 -0.096 0.000 0.982 214 E CA 0.206 56.568 56.400 -0.063 0.000 0.823 214 E CB 0.053 29.716 29.700 -0.062 0.000 0.766 214 E HN 0.218 nan 8.360 nan 0.000 0.468 215 S N 1.296 116.909 115.700 -0.144 0.000 2.537 215 S HA 0.055 4.524 4.470 -0.001 0.000 0.286 215 S C 0.889 175.373 174.600 -0.193 0.000 1.299 215 S CA -0.266 57.817 58.200 -0.194 0.000 1.067 215 S CB 0.292 63.317 63.200 -0.291 0.000 0.864 215 S HN 0.147 nan 8.310 nan 0.000 0.494 216 L N 1.752 122.884 121.223 -0.152 0.000 5.618 216 L HA -0.282 4.057 4.340 -0.001 0.000 0.053 216 L C 0.703 177.519 176.870 -0.090 0.000 1.985 216 L CA 1.281 56.055 54.840 -0.111 0.000 1.893 216 L CB -1.458 40.534 42.059 -0.112 0.000 2.488 216 L HN 1.066 nan 8.230 nan 0.000 0.887 217 A N -2.236 120.539 122.820 -0.075 0.000 2.450 217 A HA 0.567 4.887 4.320 -0.001 0.000 0.672 217 A C -0.397 177.165 177.584 -0.036 0.000 0.222 217 A CA 0.179 52.183 52.037 -0.055 0.000 0.125 217 A CB -0.555 18.420 19.000 -0.041 0.000 3.873 217 A HN 1.969 nan 8.150 nan 0.000 0.543 218 R N -1.068 119.416 120.500 -0.026 0.000 2.772 218 R HA 0.876 5.215 4.340 -0.001 0.000 0.288 218 R C 0.653 176.948 176.300 -0.009 0.000 1.365 218 R CA 1.154 57.244 56.100 -0.017 0.000 1.023 218 R CB -0.478 29.812 30.300 -0.017 0.000 1.261 218 R HN 2.926 nan 8.270 nan 0.000 0.422 219 Y N -0.927 119.370 120.300 -0.004 0.000 4.174 219 Y HA -0.128 4.421 4.550 -0.001 0.000 0.342 219 Y C 1.722 177.626 175.900 0.006 0.000 1.178 219 Y CA 1.764 59.866 58.100 0.003 0.000 1.879 219 Y CB -1.753 36.710 38.460 0.005 0.000 0.896 219 Y HN 2.585 nan 8.280 nan 0.000 0.429 220 G N -0.148 108.653 108.800 0.001 0.000 2.370 220 G HA2 0.405 4.365 3.960 -0.001 0.000 0.225 220 G HA3 0.405 4.365 3.960 -0.001 0.000 0.225 220 G C -0.487 174.410 174.900 -0.006 0.000 1.109 220 G CA 0.059 45.161 45.100 0.003 0.000 0.871 220 G HN 1.110 nan 8.290 nan 0.000 0.498 221 K N 0.313 120.702 120.400 -0.017 0.000 2.416 221 K HA 0.758 5.077 4.320 -0.001 0.000 0.244 221 K C 1.045 177.615 176.600 -0.049 0.000 1.044 221 K CA -0.140 56.134 56.287 -0.022 0.000 0.972 221 K CB 1.240 33.731 32.500 -0.015 0.000 1.286 221 K HN 0.474 nan 8.250 nan 0.000 0.500 222 S N 0.603 116.271 115.700 -0.054 0.000 2.634 222 S HA 0.175 4.644 4.470 -0.001 0.000 0.261 222 S C -1.700 172.765 174.600 -0.226 0.000 1.271 222 S CA -0.857 57.283 58.200 -0.100 0.000 0.985 222 S CB 0.616 63.836 63.200 0.032 0.000 0.968 222 S HN 0.416 nan 8.310 nan 0.000 0.568 223 P HA 0.174 nan 4.420 nan 0.000 0.255 223 P C -0.731 176.270 177.300 -0.497 0.000 1.248 223 P CA 0.199 62.940 63.100 -0.597 0.000 0.807 223 P CB -0.288 30.773 31.700 -1.066 0.000 1.150 224 Y N 0.174 120.354 120.300 -0.201 0.000 2.334 224 Y HA 0.425 4.974 4.550 -0.001 0.000 0.328 224 Y C 0.962 176.763 175.900 -0.165 0.000 1.130 224 Y CA -0.945 57.065 58.100 -0.150 0.000 1.163 224 Y CB 1.316 39.681 38.460 -0.158 0.000 1.207 224 Y HN -0.278 nan 8.280 nan 0.000 0.471 225 L N 3.268 124.546 121.223 0.091 0.000 2.333 225 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 225 L C -1.380 175.655 176.870 0.274 0.000 1.010 225 L CA -1.159 53.742 54.840 0.102 0.000 0.818 225 L CB 2.050 44.066 42.059 -0.071 0.000 1.306 225 L HN 0.590 nan 8.230 nan 0.000 0.430 226 Y N 2.853 123.288 120.300 0.225 0.000 2.479 226 Y HA 0.484 5.034 4.550 -0.001 0.000 0.338 226 Y C -2.699 173.419 175.900 0.363 0.000 1.055 226 Y CA -2.113 56.149 58.100 0.270 0.000 1.023 226 Y CB 2.616 41.035 38.460 -0.069 0.000 1.287 226 Y HN 0.273 nan 8.280 nan 0.000 0.447 227 P HA 0.213 nan 4.420 nan 0.000 0.275 227 P C -0.537 176.659 177.300 -0.174 0.000 1.227 227 P CA -0.047 62.868 63.100 -0.309 0.000 0.781 227 P CB 0.980 32.379 31.700 -0.502 0.000 0.906 228 L N 3.805 124.932 121.223 -0.160 0.000 2.559 228 L HA -0.105 4.234 4.340 -0.001 0.000 0.282 228 L C 0.679 177.331 176.870 -0.364 0.000 1.232 228 L CA 0.442 55.061 54.840 -0.367 0.000 0.885 228 L CB -0.825 40.872 42.059 -0.603 0.000 1.131 228 L HN 0.579 nan 8.230 nan 0.000 0.498 229 Y N 0.384 120.695 120.300 0.018 0.000 4.929 229 Y HA -0.209 4.340 4.550 -0.001 0.000 0.253 229 Y C 1.078 176.974 175.900 -0.006 0.000 0.946 229 Y CA 1.069 59.175 58.100 0.009 0.000 1.905 229 Y CB -2.290 36.158 38.460 -0.019 0.000 1.400 229 Y HN 0.991 nan 8.280 nan 0.000 0.531 230 G N -0.348 108.430 108.800 -0.037 0.000 2.760 230 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 230 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 230 G C 0.407 175.184 174.900 -0.206 0.000 1.359 230 G CA -0.384 44.610 45.100 -0.177 0.000 0.861 230 G HN 0.457 nan 8.290 nan 0.000 0.541 231 L N 1.363 122.513 121.223 -0.122 0.000 2.465 231 L HA 0.138 4.477 4.340 -0.001 0.000 0.224 231 L C 2.978 179.870 176.870 0.037 0.000 1.145 231 L CA 1.231 56.058 54.840 -0.021 0.000 0.834 231 L CB -0.543 41.586 42.059 0.117 0.000 0.944 231 L HN 0.844 nan 8.230 nan 0.000 0.451 232 G N -0.455 108.380 108.800 0.058 0.000 2.498 232 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.219 232 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.219 232 G C 1.404 176.320 174.900 0.026 0.000 1.119 232 G CA 0.225 45.372 45.100 0.080 0.000 0.766 232 G HN 0.276 nan 8.290 nan 0.000 0.552 233 E N -0.033 120.161 120.200 -0.011 0.000 2.268 233 E HA -0.025 4.324 4.350 -0.001 0.000 0.195 233 E C 2.415 178.964 176.600 -0.086 0.000 0.995 233 E CA 0.283 56.648 56.400 -0.058 0.000 0.836 233 E CB -0.074 29.581 29.700 -0.076 0.000 0.763 233 E HN 0.360 nan 8.360 nan 0.000 0.491 234 L N 0.627 121.830 121.223 -0.034 0.000 2.007 234 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 234 L C -0.718 176.208 176.870 0.093 0.000 1.073 234 L CA 1.740 56.605 54.840 0.043 0.000 0.744 234 L CB -1.606 40.543 42.059 0.150 0.000 0.898 234 L HN 0.071 nan 8.230 nan 0.000 0.435 235 P HA -0.192 nan 4.420 nan 0.000 0.216 235 P C 1.528 178.538 177.300 -0.484 0.000 1.150 235 P CA 1.330 64.341 63.100 -0.147 0.000 0.837 235 P CB -0.020 31.554 31.700 -0.210 0.000 0.786 236 Q N -0.891 118.650 119.800 -0.431 0.000 2.084 236 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 236 Q C 2.425 178.215 176.000 -0.349 0.000 0.978 236 Q CA 1.720 57.281 55.803 -0.404 0.000 0.844 236 Q CB -1.033 27.590 28.738 -0.192 0.000 0.898 236 Q HN 0.275 nan 8.270 nan 0.000 0.426 237 G N -0.187 108.451 108.800 -0.269 0.000 2.402 237 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 237 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 237 G C 0.982 175.712 174.900 -0.283 0.000 1.162 237 G CA 0.405 45.347 45.100 -0.263 0.000 0.777 237 G HN 0.210 nan 8.290 nan 0.000 0.539 238 F N 1.737 121.581 119.950 -0.176 0.000 2.234 238 F HA 0.129 4.655 4.527 -0.002 0.000 0.299 238 F C 2.947 178.434 175.800 -0.523 0.000 1.087 238 F CA 0.679 58.574 58.000 -0.175 0.000 1.340 238 F CB -0.270 38.711 39.000 -0.032 0.000 1.031 238 F HN 0.238 nan 8.300 nan 0.000 0.500 239 A N -0.021 122.367 122.820 -0.720 0.000 1.898 239 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 239 A C 2.313 179.608 177.584 -0.481 0.000 1.181 239 A CA 1.672 53.061 52.037 -1.079 0.000 0.620 239 A CB -0.730 17.794 19.000 -0.792 0.000 0.819 239 A HN 0.333 nan 8.150 nan 0.000 0.442 240 R N -0.838 119.438 120.500 -0.373 0.000 2.081 240 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 240 R C 2.012 178.227 176.300 -0.141 0.000 1.131 240 R CA 1.629 57.535 56.100 -0.324 0.000 0.960 240 R CB -0.437 29.488 30.300 -0.625 0.000 0.856 240 R HN 0.395 nan 8.270 nan 0.000 0.436 241 L N 0.484 121.701 121.223 -0.011 0.000 2.046 241 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 241 L C 2.350 179.371 176.870 0.252 0.000 1.077 241 L CA 1.982 56.945 54.840 0.206 0.000 0.747 241 L CB -0.695 41.516 42.059 0.253 0.000 0.896 241 L HN 0.178 nan 8.230 nan 0.000 0.432 242 S N -1.056 114.742 115.700 0.163 0.000 2.370 242 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 242 S C 2.141 176.865 174.600 0.206 0.000 1.033 242 S CA 1.203 59.548 58.200 0.243 0.000 1.011 242 S CB -0.427 62.926 63.200 0.256 0.000 0.852 242 S HN 0.651 nan 8.310 nan 0.000 0.457 243 A N 1.730 124.603 122.820 0.088 0.000 1.940 243 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 243 A C 2.001 179.618 177.584 0.054 0.000 1.176 243 A CA 1.449 53.525 52.037 0.065 0.000 0.631 243 A CB -0.658 18.341 19.000 -0.002 0.000 0.814 243 A HN 0.550 nan 8.150 nan 0.000 0.446 244 I N -1.629 118.957 120.570 0.028 0.000 2.286 244 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 244 I C 1.900 177.923 176.117 -0.157 0.000 1.115 244 I CA 1.403 62.650 61.300 -0.090 0.000 1.392 244 I CB -1.409 36.493 38.000 -0.164 0.000 1.065 244 I HN 0.444 nan 8.210 nan 0.000 0.418 245 Y N 0.517 120.856 120.300 0.066 0.000 2.490 245 Y HA 0.251 4.800 4.550 -0.002 0.000 0.281 245 Y C 1.851 177.799 175.900 0.080 0.000 1.174 245 Y CA 0.659 58.802 58.100 0.072 0.000 1.295 245 Y CB 0.067 38.579 38.460 0.088 0.000 1.062 245 Y HN 0.346 nan 8.280 nan 0.000 0.522 246 G N -0.620 108.292 108.800 0.186 0.000 2.168 246 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.197 246 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.197 246 G C 0.323 175.333 174.900 0.182 0.000 0.997 246 G CA -0.304 44.887 45.100 0.151 0.000 0.658 246 G HN 0.639 nan 8.290 nan 0.000 0.513 247 G N -0.391 108.541 108.800 0.220 0.000 2.452 247 G HA2 0.633 4.592 3.960 -0.001 0.000 0.324 247 G HA3 0.633 4.592 3.960 -0.001 0.000 0.324 247 G C -0.507 174.533 174.900 0.233 0.000 1.214 247 G CA 0.099 45.344 45.100 0.242 0.000 0.947 247 G HN 0.472 nan 8.290 nan 0.000 0.478 248 T N 2.193 116.885 114.554 0.230 0.000 2.758 248 T HA 0.303 4.652 4.350 -0.001 0.000 0.285 248 T C -0.568 174.318 174.700 0.311 0.000 0.981 248 T CA -0.211 62.022 62.100 0.221 0.000 0.965 248 T CB 0.518 69.492 68.868 0.177 0.000 0.927 248 T HN 0.300 nan 8.240 nan 0.000 0.448 249 Y N 3.084 123.437 120.300 0.088 0.000 2.712 249 Y HA 0.128 4.677 4.550 -0.002 0.000 0.333 249 Y C 0.836 176.770 175.900 0.057 0.000 1.225 249 Y CA -0.632 57.509 58.100 0.069 0.000 1.499 249 Y CB 0.050 38.547 38.460 0.061 0.000 1.288 249 Y HN 0.463 nan 8.280 nan 0.000 0.575 250 M N 5.890 125.565 119.600 0.126 0.000 2.044 250 M HA 0.350 4.829 4.480 -0.001 0.000 0.333 250 M C -0.855 175.418 176.300 -0.045 0.000 1.004 250 M CA -0.177 55.130 55.300 0.011 0.000 0.954 250 M CB 0.744 33.336 32.600 -0.013 0.000 1.468 250 M HN 0.382 nan 8.290 nan 0.000 0.414 251 L N 2.128 123.296 121.223 -0.090 0.000 2.431 251 L HA 0.399 4.738 4.340 -0.001 0.000 0.260 251 L C 1.003 177.781 176.870 -0.154 0.000 1.098 251 L CA -0.657 54.102 54.840 -0.136 0.000 0.800 251 L CB 0.488 42.421 42.059 -0.210 0.000 1.210 251 L HN 0.769 nan 8.230 nan 0.000 0.465 252 N N 0.813 119.427 118.700 -0.144 0.000 2.740 252 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 252 N C -0.571 174.876 175.510 -0.105 0.000 1.062 252 N CA 0.841 53.819 53.050 -0.120 0.000 0.704 252 N CB -0.746 37.674 38.487 -0.112 0.000 0.968 252 N HN 0.513 nan 8.380 nan 0.000 0.547 253 K N 0.718 121.067 120.400 -0.084 0.000 2.527 253 K HA 0.365 4.684 4.320 -0.001 0.000 0.240 253 K C -2.568 174.021 176.600 -0.017 0.000 0.989 253 K CA -1.889 54.361 56.287 -0.062 0.000 0.985 253 K CB 1.271 33.730 32.500 -0.068 0.000 1.221 253 K HN 0.001 nan 8.250 nan 0.000 0.458 254 P HA -0.010 nan 4.420 nan 0.000 0.271 254 P C -0.589 176.731 177.300 0.032 0.000 1.218 254 P CA -0.348 62.760 63.100 0.012 0.000 0.780 254 P CB 1.158 32.855 31.700 -0.005 0.000 0.901 255 V N 3.892 123.848 119.914 0.071 0.000 2.318 255 V HA 0.079 4.198 4.120 -0.001 0.000 0.271 255 V C 1.095 177.219 176.094 0.050 0.000 1.030 255 V CA 0.060 62.406 62.300 0.077 0.000 0.844 255 V CB 0.683 32.608 31.823 0.170 0.000 1.015 255 V HN 0.499 nan 8.190 nan 0.000 0.460 256 D N 2.314 122.730 120.400 0.028 0.000 2.162 256 D HA 0.041 4.680 4.640 -0.001 0.000 0.203 256 D C 0.424 176.733 176.300 0.015 0.000 0.967 256 D CA 1.226 55.236 54.000 0.016 0.000 0.840 256 D CB 0.500 41.308 40.800 0.012 0.000 0.972 256 D HN 0.596 nan 8.370 nan 0.000 0.482 257 D N -1.177 119.234 120.400 0.018 0.000 2.706 257 D HA 0.287 4.927 4.640 -0.001 0.000 0.225 257 D C -1.360 174.947 176.300 0.011 0.000 1.241 257 D CA -0.519 53.488 54.000 0.013 0.000 0.784 257 D CB 1.751 42.556 40.800 0.007 0.000 1.521 257 D HN -0.221 nan 8.370 nan 0.000 0.461 258 I N 3.433 124.007 120.570 0.006 0.000 2.306 258 I HA 0.306 4.476 4.170 -0.001 0.000 0.288 258 I C 0.097 176.209 176.117 -0.008 0.000 1.036 258 I CA -0.669 60.628 61.300 -0.005 0.000 1.221 258 I CB 0.861 38.855 38.000 -0.010 0.000 1.385 258 I HN 0.232 nan 8.210 nan 0.000 0.472 259 I N 7.077 127.643 120.570 -0.006 0.000 2.352 259 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 259 I C 0.050 176.161 176.117 -0.010 0.000 1.036 259 I CA -0.040 61.258 61.300 -0.004 0.000 1.336 259 I CB 0.859 38.861 38.000 0.003 0.000 1.407 259 I HN 0.453 nan 8.210 nan 0.000 0.497 260 M N 6.392 125.984 119.600 -0.013 0.000 2.456 260 M HA 0.465 4.945 4.480 -0.001 0.000 0.324 260 M C -0.460 175.832 176.300 -0.012 0.000 1.124 260 M CA -0.632 54.658 55.300 -0.017 0.000 0.959 260 M CB 1.813 34.399 32.600 -0.024 0.000 1.692 260 M HN 0.445 nan 8.290 nan 0.000 0.444 261 E N 0.713 120.905 120.200 -0.012 0.000 2.256 261 E HA 0.313 4.662 4.350 -0.001 0.000 0.268 261 E C -0.427 176.166 176.600 -0.011 0.000 0.877 261 E CA -0.660 55.735 56.400 -0.009 0.000 0.757 261 E CB 1.831 31.528 29.700 -0.004 0.000 1.183 261 E HN 0.817 nan 8.360 nan 0.000 0.418 262 N N 2.213 120.907 118.700 -0.010 0.000 2.716 262 N HA -0.305 4.434 4.740 -0.001 0.000 0.250 262 N C 0.573 176.074 175.510 -0.016 0.000 1.033 262 N CA 0.470 53.514 53.050 -0.011 0.000 0.727 262 N CB -0.705 37.778 38.487 -0.008 0.000 0.950 262 N HN 1.034 nan 8.380 nan 0.000 0.541 263 G N -0.341 108.447 108.800 -0.020 0.000 2.148 263 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.254 263 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.254 263 G C -0.114 174.763 174.900 -0.038 0.000 0.981 263 G CA 0.930 46.013 45.100 -0.028 0.000 0.670 263 G HN 0.643 nan 8.290 nan 0.000 0.528 264 K N -0.059 120.321 120.400 -0.033 0.000 2.371 264 K HA 0.651 4.970 4.320 -0.001 0.000 0.251 264 K C 0.264 176.845 176.600 -0.032 0.000 0.934 264 K CA -0.806 55.459 56.287 -0.037 0.000 0.798 264 K CB 2.382 34.868 32.500 -0.023 0.000 1.204 264 K HN 0.256 nan 8.250 nan 0.000 0.427 265 V N 4.888 124.777 119.914 -0.042 0.000 2.740 265 V HA 0.032 4.151 4.120 -0.001 0.000 0.303 265 V C 0.642 176.731 176.094 -0.008 0.000 1.054 265 V CA 0.669 62.952 62.300 -0.029 0.000 1.106 265 V CB 1.214 33.014 31.823 -0.039 0.000 0.957 265 V HN 0.688 nan 8.190 nan 0.000 0.486 266 V N 3.191 123.103 119.914 -0.002 0.000 3.485 266 V HA 0.815 4.934 4.120 -0.001 0.000 0.280 266 V C 0.528 176.633 176.094 0.019 0.000 1.495 266 V CA 0.801 63.107 62.300 0.010 0.000 1.018 266 V CB -0.127 31.701 31.823 0.009 0.000 0.818 266 V HN 1.299 nan 8.190 nan 0.000 0.436 267 G N -0.486 108.322 108.800 0.014 0.000 2.340 267 G HA2 0.535 4.494 3.960 -0.001 0.000 0.299 267 G HA3 0.535 4.494 3.960 -0.001 0.000 0.299 267 G C -2.000 172.905 174.900 0.009 0.000 1.291 267 G CA 0.055 45.169 45.100 0.024 0.000 0.841 267 G HN 0.417 nan 8.290 nan 0.000 0.500 268 V N 0.410 120.331 119.914 0.012 0.000 2.656 268 V HA 0.625 4.744 4.120 -0.001 0.000 0.307 268 V C -0.190 175.914 176.094 0.017 0.000 1.051 268 V CA -0.901 61.400 62.300 0.000 0.000 0.893 268 V CB 1.913 33.718 31.823 -0.031 0.000 0.999 268 V HN 0.763 nan 8.190 nan 0.000 0.426 269 K N 2.210 122.620 120.400 0.016 0.000 2.213 269 K HA 0.674 4.993 4.320 -0.001 0.000 0.270 269 K C -0.745 175.868 176.600 0.021 0.000 1.002 269 K CA -0.058 56.243 56.287 0.023 0.000 0.868 269 K CB 1.367 33.879 32.500 0.020 0.000 1.093 269 K HN 0.743 nan 8.250 nan 0.000 0.454 270 S N 3.441 119.157 115.700 0.027 0.000 2.614 270 S HA 0.142 4.612 4.470 -0.001 0.000 0.275 270 S C -1.168 173.447 174.600 0.025 0.000 1.161 270 S CA -0.573 57.641 58.200 0.023 0.000 0.969 270 S CB 0.812 64.023 63.200 0.018 0.000 1.059 270 S HN 0.789 nan 8.310 nan 0.000 0.482 271 E N 2.792 123.001 120.200 0.014 0.000 2.165 271 E HA -0.251 4.099 4.350 -0.001 0.000 0.203 271 E C 0.870 177.482 176.600 0.020 0.000 1.335 271 E CA 0.742 57.147 56.400 0.008 0.000 0.708 271 E CB -1.802 27.893 29.700 -0.009 0.000 1.105 271 E HN 1.476 nan 8.360 nan 0.000 0.346 272 G N -0.079 108.737 108.800 0.027 0.000 2.143 272 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.249 272 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.249 272 G C -0.034 174.896 174.900 0.051 0.000 0.981 272 G CA 0.550 45.671 45.100 0.036 0.000 0.665 272 G HN 0.413 nan 8.290 nan 0.000 0.528 273 E N -1.136 119.099 120.200 0.058 0.000 2.343 273 E HA 0.615 4.964 4.350 -0.001 0.000 0.270 273 E C -0.803 175.835 176.600 0.063 0.000 0.895 273 E CA -0.896 55.549 56.400 0.074 0.000 0.767 273 E CB 2.838 32.605 29.700 0.111 0.000 1.248 273 E HN 0.104 nan 8.360 nan 0.000 0.440 274 V N 1.505 121.457 119.914 0.063 0.000 2.448 274 V HA 0.507 4.626 4.120 -0.001 0.000 0.295 274 V C -0.489 175.653 176.094 0.081 0.000 1.025 274 V CA -0.680 61.655 62.300 0.058 0.000 0.859 274 V CB 1.473 33.322 31.823 0.043 0.000 0.988 274 V HN 0.746 nan 8.190 nan 0.000 0.431 275 A N 5.876 128.757 122.820 0.101 0.000 2.444 275 A HA 0.596 4.915 4.320 -0.001 0.000 0.332 275 A C 0.338 178.015 177.584 0.155 0.000 1.430 275 A CA -0.516 51.622 52.037 0.169 0.000 0.975 275 A CB -0.028 19.125 19.000 0.255 0.000 1.147 275 A HN 0.861 nan 8.150 nan 0.000 0.524 276 R N 0.584 121.155 120.500 0.119 0.000 2.641 276 R HA 0.491 4.830 4.340 -0.001 0.000 0.269 276 R C -0.063 176.311 176.300 0.123 0.000 1.074 276 R CA 0.184 56.337 56.100 0.087 0.000 1.133 276 R CB 0.551 30.882 30.300 0.052 0.000 1.029 276 R HN 0.900 nan 8.270 nan 0.000 0.488 277 C N -1.121 118.229 119.300 0.084 0.000 3.239 277 C HA 0.423 4.882 4.460 -0.001 0.000 0.317 277 C C 0.675 175.698 174.990 0.056 0.000 1.310 277 C CA -1.056 58.014 59.018 0.086 0.000 1.371 277 C CB 2.028 29.810 27.740 0.071 0.000 1.714 277 C HN 0.874 nan 8.230 nan 0.000 0.473 278 K N -0.041 120.394 120.400 0.058 0.000 2.166 278 K HA 0.171 4.490 4.320 -0.001 0.000 0.201 278 K C 0.332 176.976 176.600 0.073 0.000 1.052 278 K CA 0.902 57.221 56.287 0.052 0.000 0.969 278 K CB 0.131 32.658 32.500 0.045 0.000 0.761 278 K HN 0.720 nan 8.250 nan 0.000 0.459 279 Q N 0.468 120.319 119.800 0.085 0.000 2.379 279 Q HA 0.407 4.747 4.340 -0.001 0.000 0.278 279 Q C -1.747 174.317 176.000 0.107 0.000 1.068 279 Q CA -0.633 55.264 55.803 0.158 0.000 0.816 279 Q CB 2.714 31.565 28.738 0.189 0.000 1.387 279 Q HN -0.036 nan 8.270 nan 0.000 0.413 280 L N 3.392 124.699 121.223 0.141 0.000 2.385 280 L HA 0.628 4.968 4.340 -0.001 0.000 0.273 280 L C -1.602 175.328 176.870 0.100 0.000 0.990 280 L CA -0.615 54.249 54.840 0.040 0.000 0.821 280 L CB 1.505 43.545 42.059 -0.031 0.000 1.279 280 L HN 0.730 nan 8.230 nan 0.000 0.412 281 I N 4.855 125.418 120.570 -0.011 0.000 2.441 281 I HA 0.582 4.751 4.170 -0.001 0.000 0.295 281 I C -0.119 175.925 176.117 -0.121 0.000 0.994 281 I CA -0.533 60.758 61.300 -0.014 0.000 1.144 281 I CB 1.811 39.770 38.000 -0.068 0.000 1.314 281 I HN 0.742 nan 8.210 nan 0.000 0.445 282 C N 1.839 121.095 119.300 -0.072 0.000 3.321 282 C HA 0.675 5.135 4.460 -0.001 0.000 0.329 282 C C -0.886 174.113 174.990 0.014 0.000 1.394 282 C CA -0.958 57.994 59.018 -0.110 0.000 1.291 282 C CB 1.236 28.892 27.740 -0.139 0.000 1.606 282 C HN 0.857 nan 8.230 nan 0.000 0.463 283 D N 0.287 120.751 120.400 0.106 0.000 2.348 283 D HA 0.542 5.181 4.640 -0.001 0.000 0.249 283 D C -2.030 174.350 176.300 0.133 0.000 1.110 283 D CA -1.669 52.411 54.000 0.133 0.000 0.967 283 D CB 0.519 41.414 40.800 0.159 0.000 1.139 283 D HN 0.301 nan 8.370 nan 0.000 0.466 284 P HA -0.180 nan 4.420 nan 0.000 0.218 284 P C 1.295 178.528 177.300 -0.111 0.000 1.146 284 P CA 1.854 64.930 63.100 -0.039 0.000 0.813 284 P CB -0.075 31.591 31.700 -0.056 0.000 0.778 285 S N -2.234 113.404 115.700 -0.105 0.000 2.419 285 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 285 S C 1.712 176.126 174.600 -0.311 0.000 1.016 285 S CA 1.021 59.074 58.200 -0.246 0.000 0.974 285 S CB -1.611 61.417 63.200 -0.287 0.000 0.786 285 S HN 0.180 nan 8.310 nan 0.000 0.492 286 Y N 1.758 122.008 120.300 -0.083 0.000 2.519 286 Y HA 0.264 4.813 4.550 -0.001 0.000 0.287 286 Y C 1.149 177.000 175.900 -0.081 0.000 1.128 286 Y CA 0.343 58.398 58.100 -0.075 0.000 1.282 286 Y CB 0.395 38.816 38.460 -0.064 0.000 1.027 286 Y HN 0.351 nan 8.280 nan 0.000 0.551 287 V N -3.544 116.379 119.914 0.015 0.000 2.464 287 V HA 0.345 4.464 4.120 -0.001 0.000 0.255 287 V C -2.428 173.619 176.094 -0.078 0.000 0.946 287 V CA -1.694 60.593 62.300 -0.022 0.000 0.988 287 V CB 0.963 32.781 31.823 -0.008 0.000 1.210 287 V HN -0.161 nan 8.190 nan 0.000 0.523 288 P HA -0.066 nan 4.420 nan 0.000 0.219 288 P C 0.798 178.043 177.300 -0.092 0.000 1.146 288 P CA 1.288 64.296 63.100 -0.153 0.000 0.808 288 P CB 0.338 31.951 31.700 -0.144 0.000 0.779 289 D N -1.060 119.305 120.400 -0.059 0.000 2.349 289 D HA 0.030 4.669 4.640 -0.001 0.000 0.224 289 D C 1.393 177.675 176.300 -0.029 0.000 1.029 289 D CA 0.415 54.393 54.000 -0.037 0.000 0.879 289 D CB -0.073 40.709 40.800 -0.031 0.000 0.906 289 D HN 0.194 nan 8.370 nan 0.000 0.528 290 R N 0.022 120.501 120.500 -0.035 0.000 2.509 290 R HA 0.171 4.510 4.340 -0.001 0.000 0.300 290 R C 0.123 176.417 176.300 -0.010 0.000 0.985 290 R CA -0.059 56.025 56.100 -0.028 0.000 1.092 290 R CB 1.240 31.516 30.300 -0.040 0.000 1.237 290 R HN 0.007 nan 8.270 nan 0.000 0.546 291 V N -1.849 118.064 119.914 -0.001 0.000 3.102 291 V HA 0.668 4.787 4.120 -0.001 0.000 0.312 291 V C -0.806 175.351 176.094 0.104 0.000 1.135 291 V CA -1.417 60.913 62.300 0.051 0.000 1.022 291 V CB 2.209 34.055 31.823 0.039 0.000 1.056 291 V HN 0.203 nan 8.190 nan 0.000 0.436 292 R N 0.934 121.531 120.500 0.161 0.000 2.837 292 R HA 0.666 5.005 4.340 -0.001 0.000 0.271 292 R C -0.891 175.522 176.300 0.189 0.000 0.993 292 R CA -0.954 55.242 56.100 0.161 0.000 0.931 292 R CB 2.284 32.630 30.300 0.077 0.000 1.206 292 R HN 0.827 nan 8.270 nan 0.000 0.474 293 K N 1.135 121.578 120.400 0.072 0.000 2.297 293 K HA 0.340 4.660 4.320 -0.001 0.000 0.286 293 K C -0.118 176.397 176.600 -0.142 0.000 1.053 293 K CA 0.023 56.178 56.287 -0.220 0.000 0.940 293 K CB 1.343 33.684 32.500 -0.264 0.000 1.019 293 K HN 0.787 nan 8.250 nan 0.000 0.475 294 A N 3.509 126.224 122.820 -0.175 0.000 2.390 294 A HA 0.416 4.736 4.320 -0.001 0.000 0.232 294 A C 0.594 178.125 177.584 -0.088 0.000 1.233 294 A CA 0.501 52.485 52.037 -0.088 0.000 0.907 294 A CB 0.026 18.995 19.000 -0.052 0.000 0.967 294 A HN 0.992 nan 8.150 nan 0.000 0.512 295 G N -1.121 107.603 108.800 -0.126 0.000 2.302 295 G HA2 0.304 4.264 3.960 -0.001 0.000 0.276 295 G HA3 0.304 4.264 3.960 -0.001 0.000 0.276 295 G C -1.547 173.285 174.900 -0.113 0.000 1.316 295 G CA -0.773 44.274 45.100 -0.089 0.000 0.988 295 G HN 0.313 nan 8.290 nan 0.000 0.479 296 Q N -1.271 118.491 119.800 -0.065 0.000 2.389 296 Q HA 0.666 5.005 4.340 -0.001 0.000 0.277 296 Q C -1.206 174.783 176.000 -0.018 0.000 1.082 296 Q CA -0.934 54.839 55.803 -0.050 0.000 0.810 296 Q CB 3.287 32.004 28.738 -0.034 0.000 1.374 296 Q HN 0.534 nan 8.270 nan 0.000 0.422 297 V N 2.275 122.186 119.914 -0.005 0.000 2.628 297 V HA 0.547 4.666 4.120 -0.001 0.000 0.306 297 V C -0.614 175.495 176.094 0.024 0.000 1.045 297 V CA -0.777 61.532 62.300 0.014 0.000 0.905 297 V CB 2.028 33.861 31.823 0.017 0.000 0.997 297 V HN 0.691 nan 8.190 nan 0.000 0.436 298 I N 4.475 125.062 120.570 0.028 0.000 2.441 298 I HA 0.613 4.782 4.170 -0.001 0.000 0.295 298 I C -0.374 175.765 176.117 0.036 0.000 0.994 298 I CA -0.464 60.856 61.300 0.034 0.000 1.144 298 I CB 0.937 38.952 38.000 0.026 0.000 1.314 298 I HN 0.598 nan 8.210 nan 0.000 0.445 299 R N 7.867 128.396 120.500 0.048 0.000 2.561 299 R HA 0.612 4.951 4.340 -0.001 0.000 0.297 299 R C -1.333 174.992 176.300 0.041 0.000 0.969 299 R CA -0.771 55.352 56.100 0.038 0.000 0.879 299 R CB 2.207 32.531 30.300 0.041 0.000 1.178 299 R HN 0.579 nan 8.270 nan 0.000 0.445 300 I N 4.743 125.321 120.570 0.014 0.000 2.411 300 I HA 0.334 4.503 4.170 -0.001 0.000 0.284 300 I C -0.056 176.057 176.117 -0.007 0.000 1.012 300 I CA -0.704 60.595 61.300 -0.003 0.000 1.119 300 I CB 1.524 39.516 38.000 -0.014 0.000 1.261 300 I HN 0.434 nan 8.210 nan 0.000 0.448 301 I N 5.448 126.012 120.570 -0.011 0.000 2.416 301 I HA 0.162 4.331 4.170 -0.001 0.000 0.288 301 I C -0.307 175.870 176.117 0.099 0.000 1.051 301 I CA 0.023 61.333 61.300 0.017 0.000 1.375 301 I CB 0.704 38.662 38.000 -0.070 0.000 1.407 301 I HN 0.560 nan 8.210 nan 0.000 0.516 302 C N 7.478 126.827 119.300 0.081 0.000 2.322 302 C HA 0.498 4.957 4.460 -0.001 0.000 0.324 302 C C 0.275 175.343 174.990 0.131 0.000 1.249 302 C CA -0.858 58.205 59.018 0.076 0.000 1.453 302 C CB -0.010 27.745 27.740 0.025 0.000 2.145 302 C HN 0.556 nan 8.230 nan 0.000 0.466 303 I N 4.531 125.212 120.570 0.185 0.000 2.416 303 I HA 0.347 4.516 4.170 -0.001 0.000 0.288 303 I C -0.151 176.063 176.117 0.162 0.000 1.051 303 I CA 0.344 61.791 61.300 0.246 0.000 1.375 303 I CB 0.483 38.673 38.000 0.317 0.000 1.407 303 I HN 0.471 nan 8.210 nan 0.000 0.516 304 L N 5.003 126.318 121.223 0.154 0.000 2.333 304 L HA 0.460 4.799 4.340 -0.001 0.000 0.269 304 L C 0.598 177.559 176.870 0.151 0.000 1.010 304 L CA -0.531 54.307 54.840 -0.003 0.000 0.818 304 L CB 1.762 43.591 42.059 -0.384 0.000 1.306 304 L HN 0.418 nan 8.230 nan 0.000 0.430 305 S N -1.206 114.560 115.700 0.110 0.000 2.572 305 S HA 0.167 4.636 4.470 -0.001 0.000 0.228 305 S C -0.550 174.198 174.600 0.248 0.000 0.963 305 S CA -0.308 58.036 58.200 0.239 0.000 0.939 305 S CB -0.404 62.924 63.200 0.213 0.000 0.804 305 S HN 0.796 nan 8.310 nan 0.000 0.480 306 H N -1.168 117.920 119.070 0.030 0.000 3.012 306 H HA 0.603 5.158 4.556 -0.001 0.000 0.367 306 H C -3.459 171.384 175.328 -0.807 0.000 1.211 306 H CA -2.259 53.656 56.048 -0.223 0.000 1.139 306 H CB 0.269 29.959 29.762 -0.119 0.000 1.838 306 H HN -0.193 nan 8.280 nan 0.000 0.550 307 P HA 0.104 nan 4.420 nan 0.000 0.272 307 P C 0.065 177.218 177.300 -0.245 0.000 1.230 307 P CA -0.281 62.385 63.100 -0.723 0.000 0.788 307 P CB 1.175 32.719 31.700 -0.260 0.000 0.949 308 I N 0.767 121.204 120.570 -0.221 0.000 2.648 308 I HA 0.026 4.195 4.170 -0.001 0.000 0.284 308 I C 1.476 177.526 176.117 -0.111 0.000 1.153 308 I CA -0.001 61.236 61.300 -0.104 0.000 1.426 308 I CB -0.059 37.858 38.000 -0.139 0.000 1.381 308 I HN 0.283 nan 8.210 nan 0.000 0.571 309 K N 5.648 125.999 120.400 -0.081 0.000 2.485 309 K HA -0.028 4.291 4.320 -0.001 0.000 0.277 309 K C 0.414 176.901 176.600 -0.188 0.000 0.990 309 K CA 0.248 56.463 56.287 -0.120 0.000 0.994 309 K CB 0.237 32.669 32.500 -0.113 0.000 0.906 309 K HN 0.663 nan 8.250 nan 0.000 0.488 310 N N 1.093 119.685 118.700 -0.181 0.000 2.776 310 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 310 N C -0.228 175.074 175.510 -0.348 0.000 1.112 310 N CA 1.541 54.458 53.050 -0.223 0.000 0.733 310 N CB -1.621 36.713 38.487 -0.255 0.000 1.097 310 N HN 0.822 nan 8.380 nan 0.000 0.558 311 T N -3.591 110.770 114.554 -0.321 0.000 3.200 311 T HA 0.224 4.573 4.350 -0.001 0.000 0.284 311 T C 0.358 175.072 174.700 0.023 0.000 1.009 311 T CA 0.269 62.130 62.100 -0.399 0.000 0.907 311 T CB -0.034 68.510 68.868 -0.540 0.000 1.120 311 T HN 0.372 nan 8.240 nan 0.000 0.534 312 N N 2.233 120.947 118.700 0.022 0.000 2.727 312 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 312 N C -1.076 174.475 175.510 0.068 0.000 1.048 312 N CA 0.569 53.657 53.050 0.063 0.000 0.714 312 N CB -0.961 37.591 38.487 0.108 0.000 0.959 312 N HN 0.483 nan 8.380 nan 0.000 0.544 313 D N -2.596 117.824 120.400 0.035 0.000 2.870 313 D HA -0.195 4.445 4.640 -0.001 0.000 0.228 313 D C 0.492 176.851 176.300 0.098 0.000 1.147 313 D CA 1.216 55.249 54.000 0.054 0.000 0.757 313 D CB -1.471 39.371 40.800 0.070 0.000 1.091 313 D HN 0.702 nan 8.370 nan 0.000 0.429 314 A N 0.952 123.836 122.820 0.108 0.000 2.540 314 A HA 0.124 4.443 4.320 -0.001 0.000 0.239 314 A C 1.474 179.156 177.584 0.163 0.000 1.061 314 A CA 0.681 52.809 52.037 0.152 0.000 0.758 314 A CB 0.096 19.233 19.000 0.229 0.000 0.991 314 A HN 0.500 nan 8.150 nan 0.000 0.502 315 N N 0.509 119.289 118.700 0.134 0.000 2.398 315 N HA 0.025 4.764 4.740 -0.001 0.000 0.188 315 N C -0.168 175.388 175.510 0.078 0.000 1.122 315 N CA 0.529 53.636 53.050 0.095 0.000 0.866 315 N CB 0.101 38.538 38.487 -0.083 0.000 0.970 315 N HN 0.631 nan 8.380 nan 0.000 0.462 316 S N -0.096 115.670 115.700 0.110 0.000 2.558 316 S HA 0.569 5.039 4.470 -0.001 0.000 0.277 316 S C -0.853 173.827 174.600 0.134 0.000 1.143 316 S CA -0.869 57.377 58.200 0.076 0.000 0.865 316 S CB 1.200 64.391 63.200 -0.013 0.000 1.102 316 S HN 0.459 nan 8.310 nan 0.000 0.454 317 C N 0.225 119.645 119.300 0.200 0.000 3.307 317 C HA 0.845 5.304 4.460 -0.001 0.000 0.333 317 C C -1.218 174.021 174.990 0.416 0.000 1.291 317 C CA -0.617 58.589 59.018 0.313 0.000 1.273 317 C CB 0.679 28.698 27.740 0.465 0.000 1.580 317 C HN 1.143 nan 8.230 nan 0.000 0.481 318 Q N 0.939 120.989 119.800 0.416 0.000 2.241 318 Q HA 0.840 5.180 4.340 -0.001 0.000 0.254 318 Q C -1.111 175.093 176.000 0.340 0.000 0.917 318 Q CA -0.235 55.758 55.803 0.315 0.000 0.919 318 Q CB 0.895 29.745 28.738 0.186 0.000 1.237 318 Q HN 0.741 nan 8.270 nan 0.000 0.434 319 I N 4.767 125.487 120.570 0.251 0.000 2.478 319 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 319 I C -0.918 175.314 176.117 0.192 0.000 1.042 319 I CA -0.847 60.606 61.300 0.255 0.000 1.067 319 I CB 1.542 39.652 38.000 0.183 0.000 1.233 319 I HN 0.498 nan 8.210 nan 0.000 0.431 320 I N 6.926 127.624 120.570 0.213 0.000 2.354 320 I HA 0.418 4.587 4.170 -0.001 0.000 0.292 320 I C 0.021 176.173 176.117 0.059 0.000 0.989 320 I CA -0.574 60.800 61.300 0.124 0.000 1.188 320 I CB 1.610 39.751 38.000 0.236 0.000 1.342 320 I HN 0.461 nan 8.210 nan 0.000 0.457 321 I N 7.760 128.261 120.570 -0.115 0.000 2.412 321 I HA 0.256 4.425 4.170 -0.001 0.000 0.279 321 I C -2.315 173.694 176.117 -0.179 0.000 1.063 321 I CA -1.778 59.434 61.300 -0.147 0.000 1.193 321 I CB 1.199 39.007 38.000 -0.321 0.000 1.370 321 I HN 0.180 nan 8.210 nan 0.000 0.479 322 P HA -0.018 nan 4.420 nan 0.000 0.265 322 P C 0.648 177.831 177.300 -0.194 0.000 1.193 322 P CA -0.166 62.806 63.100 -0.213 0.000 0.765 322 P CB 0.551 32.087 31.700 -0.273 0.000 0.823 323 Q N 2.681 122.371 119.800 -0.183 0.000 2.152 323 Q HA -0.274 4.065 4.340 -0.001 0.000 0.206 323 Q C 0.730 176.677 176.000 -0.090 0.000 0.985 323 Q CA 1.651 57.390 55.803 -0.106 0.000 0.863 323 Q CB -0.747 27.971 28.738 -0.033 0.000 0.904 323 Q HN 0.329 nan 8.270 nan 0.000 0.422 324 N N 0.273 118.907 118.700 -0.110 0.000 2.512 324 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 324 N C 1.431 176.922 175.510 -0.031 0.000 1.073 324 N CA 0.725 53.737 53.050 -0.063 0.000 0.911 324 N CB 0.055 38.500 38.487 -0.070 0.000 0.964 324 N HN 0.341 nan 8.380 nan 0.000 0.447 325 Q N -0.128 119.663 119.800 -0.015 0.000 2.435 325 Q HA 0.056 4.395 4.340 -0.001 0.000 0.207 325 Q C 1.057 177.103 176.000 0.076 0.000 0.956 325 Q CA 0.542 56.392 55.803 0.080 0.000 0.917 325 Q CB 0.459 29.325 28.738 0.213 0.000 0.997 325 Q HN 0.364 nan 8.270 nan 0.000 0.497 326 V N -3.042 116.861 119.914 -0.019 0.000 3.111 326 V HA 0.294 4.413 4.120 -0.001 0.000 0.343 326 V C 0.289 176.359 176.094 -0.039 0.000 1.417 326 V CA -0.187 62.084 62.300 -0.049 0.000 1.142 326 V CB -0.495 31.232 31.823 -0.161 0.000 1.114 326 V HN 0.386 nan 8.190 nan 0.000 0.520 327 N N 1.581 120.267 118.700 -0.024 0.000 2.738 327 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 327 N C 0.023 175.519 175.510 -0.023 0.000 1.047 327 N CA 0.721 53.760 53.050 -0.019 0.000 0.707 327 N CB -0.214 38.267 38.487 -0.011 0.000 0.937 327 N HN 0.781 nan 8.380 nan 0.000 0.545 328 R N -0.149 120.334 120.500 -0.028 0.000 2.905 328 R HA 0.370 4.710 4.340 -0.001 0.000 0.260 328 R C 0.206 176.501 176.300 -0.009 0.000 1.086 328 R CA -0.806 55.281 56.100 -0.023 0.000 0.978 328 R CB 0.698 30.976 30.300 -0.036 0.000 1.215 328 R HN 0.042 nan 8.270 nan 0.000 0.480 329 K N 0.351 120.753 120.400 0.003 0.000 2.399 329 K HA 0.173 4.492 4.320 -0.001 0.000 0.204 329 K C -0.519 176.106 176.600 0.042 0.000 1.023 329 K CA 0.020 56.321 56.287 0.022 0.000 1.127 329 K CB 0.939 33.451 32.500 0.020 0.000 0.856 329 K HN 0.593 nan 8.250 nan 0.000 0.514 330 S N -0.249 115.471 115.700 0.033 0.000 2.533 330 S HA 0.304 4.774 4.470 -0.001 0.000 0.271 330 S C -1.172 173.438 174.600 0.016 0.000 1.143 330 S CA -1.178 57.058 58.200 0.061 0.000 0.891 330 S CB 1.782 65.023 63.200 0.069 0.000 1.105 330 S HN -0.102 nan 8.310 nan 0.000 0.468 331 D N 1.286 121.699 120.400 0.022 0.000 2.368 331 D HA 0.435 5.074 4.640 -0.001 0.000 0.240 331 D C 0.003 176.131 176.300 -0.286 0.000 1.169 331 D CA 0.102 53.995 54.000 -0.178 0.000 0.906 331 D CB 0.386 41.022 40.800 -0.275 0.000 1.187 331 D HN 0.602 nan 8.370 nan 0.000 0.435 332 I N 0.996 121.324 120.570 -0.405 0.000 2.441 332 I HA 0.298 4.467 4.170 -0.001 0.000 0.295 332 I C -0.732 175.075 176.117 -0.517 0.000 0.994 332 I CA -0.818 60.291 61.300 -0.320 0.000 1.144 332 I CB 0.924 38.802 38.000 -0.205 0.000 1.314 332 I HN 0.166 nan 8.210 nan 0.000 0.445 333 Y N 4.013 124.283 120.300 -0.050 0.000 2.485 333 Y HA 0.672 5.221 4.550 -0.001 0.000 0.345 333 Y C -0.346 175.508 175.900 -0.076 0.000 0.998 333 Y CA -1.036 57.028 58.100 -0.060 0.000 1.059 333 Y CB 2.113 40.504 38.460 -0.116 0.000 1.234 333 Y HN 0.115 nan 8.280 nan 0.000 0.461 334 V N 2.385 122.343 119.914 0.073 0.000 2.525 334 V HA 0.425 4.544 4.120 -0.001 0.000 0.299 334 V C -0.619 175.452 176.094 -0.038 0.000 1.034 334 V CA -1.048 61.257 62.300 0.008 0.000 0.863 334 V CB 1.257 33.086 31.823 0.009 0.000 0.999 334 V HN 1.006 nan 8.190 nan 0.000 0.423 335 C N 4.534 123.739 119.300 -0.159 0.000 2.435 335 C HA 0.926 5.385 4.460 -0.001 0.000 0.333 335 C C -0.324 174.576 174.990 -0.149 0.000 1.202 335 C CA -0.768 58.079 59.018 -0.286 0.000 1.830 335 C CB 1.488 28.707 27.740 -0.868 0.000 2.326 335 C HN 0.896 nan 8.230 nan 0.000 0.507 336 M N 5.264 124.862 119.600 -0.003 0.000 2.327 336 M HA 0.699 5.179 4.480 -0.001 0.000 0.298 336 M C -1.326 174.992 176.300 0.029 0.000 1.065 336 M CA -0.659 54.657 55.300 0.026 0.000 0.916 336 M CB 1.778 34.418 32.600 0.066 0.000 1.630 336 M HN 0.986 nan 8.290 nan 0.000 0.442 337 I N 1.530 122.059 120.570 -0.067 0.000 2.969 337 I HA 0.854 5.023 4.170 -0.001 0.000 0.307 337 I C -0.655 175.407 176.117 -0.091 0.000 1.149 337 I CA -0.534 60.668 61.300 -0.163 0.000 1.008 337 I CB 1.554 39.282 38.000 -0.452 0.000 1.232 337 I HN 0.778 nan 8.210 nan 0.000 0.435 338 S N 1.737 117.347 115.700 -0.149 0.000 2.880 338 S HA 0.425 4.894 4.470 -0.001 0.000 0.308 338 S C 0.832 175.230 174.600 -0.337 0.000 1.195 338 S CA -0.089 57.922 58.200 -0.315 0.000 0.866 338 S CB 0.584 63.403 63.200 -0.635 0.000 1.254 338 S HN 0.854 nan 8.310 nan 0.000 0.571 339 Y N -0.062 120.024 120.300 -0.357 0.000 2.298 339 Y HA 0.086 4.635 4.550 -0.001 0.000 0.287 339 Y C 2.293 178.084 175.900 -0.183 0.000 1.164 339 Y CA 1.142 59.068 58.100 -0.290 0.000 1.229 339 Y CB -1.257 37.012 38.460 -0.319 0.000 0.977 339 Y HN 0.676 nan 8.280 nan 0.000 0.538 340 A N 0.188 122.567 122.820 -0.736 0.000 2.070 340 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 340 A C 1.102 178.516 177.584 -0.283 0.000 1.159 340 A CA 1.596 53.379 52.037 -0.424 0.000 0.656 340 A CB -0.951 17.780 19.000 -0.447 0.000 0.800 340 A HN 0.703 nan 8.150 nan 0.000 0.453 341 H N -0.648 118.292 119.070 -0.215 0.000 2.505 341 H HA 0.183 4.739 4.556 -0.001 0.000 0.289 341 H C -0.065 175.146 175.328 -0.195 0.000 1.052 341 H CA 0.067 56.037 56.048 -0.131 0.000 1.156 341 H CB 0.161 29.957 29.762 0.057 0.000 1.507 341 H HN 0.423 nan 8.280 nan 0.000 0.548 342 N N -0.133 118.491 118.700 -0.126 0.000 2.735 342 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 342 N C 0.628 176.130 175.510 -0.013 0.000 1.083 342 N CA 1.102 54.075 53.050 -0.129 0.000 0.703 342 N CB -1.568 36.701 38.487 -0.363 0.000 1.005 342 N HN 0.440 nan 8.380 nan 0.000 0.550 343 V N -5.143 114.761 119.914 -0.016 0.000 3.556 343 V HA 0.772 4.891 4.120 -0.001 0.000 0.287 343 V C 0.671 176.678 176.094 -0.145 0.000 1.422 343 V CA 0.726 63.047 62.300 0.035 0.000 1.038 343 V CB 0.792 32.704 31.823 0.149 0.000 0.850 343 V HN 0.433 nan 8.190 nan 0.000 0.437 344 A N 0.257 122.826 122.820 -0.419 0.000 2.556 344 A HA 0.940 5.259 4.320 -0.001 0.000 0.294 344 A C 0.061 177.078 177.584 -0.945 0.000 1.091 344 A CA -0.237 51.102 52.037 -1.163 0.000 0.704 344 A CB 1.305 19.627 19.000 -1.129 0.000 1.300 344 A HN 1.256 nan 8.150 nan 0.000 0.406 345 A N 0.384 122.403 122.820 -1.333 0.000 2.492 345 A HA 0.454 4.773 4.320 -0.001 0.000 0.236 345 A C 0.554 177.948 177.584 -0.317 0.000 1.078 345 A CA 0.195 51.940 52.037 -0.487 0.000 0.773 345 A CB -0.200 18.743 19.000 -0.095 0.000 1.023 345 A HN 1.050 nan 8.150 nan 0.000 0.504 346 Q N 0.045 119.702 119.800 -0.238 0.000 2.283 346 Q HA 0.351 4.690 4.340 -0.001 0.000 0.301 346 Q C 1.249 176.968 176.000 -0.468 0.000 1.063 346 Q CA 2.062 57.623 55.803 -0.404 0.000 0.952 346 Q CB -0.003 28.563 28.738 -0.287 0.000 1.166 346 Q HN 1.974 nan 8.270 nan 0.000 0.381 347 G N 2.571 110.798 108.800 -0.954 0.000 2.179 347 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 347 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 347 G C -0.312 174.498 174.900 -0.150 0.000 0.977 347 G CA 0.340 45.127 45.100 -0.522 0.000 0.641 347 G HN 0.488 nan 8.290 nan 0.000 0.533 348 K N -0.311 120.003 120.400 -0.144 0.000 2.156 348 K HA 0.749 5.068 4.320 -0.001 0.000 0.250 348 K C -0.850 175.630 176.600 -0.201 0.000 0.955 348 K CA -0.732 55.557 56.287 0.004 0.000 0.855 348 K CB 1.446 33.989 32.500 0.070 0.000 1.101 348 K HN 0.200 nan 8.250 nan 0.000 0.434 349 Y N 0.404 120.762 120.300 0.097 0.000 2.462 349 Y HA 0.509 5.059 4.550 -0.001 0.000 0.346 349 Y C 0.123 176.070 175.900 0.077 0.000 0.976 349 Y CA -0.947 57.176 58.100 0.038 0.000 1.044 349 Y CB 1.592 40.042 38.460 -0.017 0.000 1.230 349 Y HN 0.277 nan 8.280 nan 0.000 0.455 350 I N 2.720 123.399 120.570 0.181 0.000 2.382 350 I HA 0.675 4.844 4.170 -0.001 0.000 0.285 350 I C -0.546 175.618 176.117 0.078 0.000 1.007 350 I CA -0.900 60.495 61.300 0.157 0.000 1.142 350 I CB 1.347 39.437 38.000 0.150 0.000 1.289 350 I HN 0.681 nan 8.210 nan 0.000 0.453 351 A N 7.612 130.469 122.820 0.062 0.000 2.287 351 A HA 0.850 5.169 4.320 -0.001 0.000 0.317 351 A C -0.749 176.833 177.584 -0.003 0.000 1.220 351 A CA -0.393 51.652 52.037 0.014 0.000 0.835 351 A CB 0.521 19.524 19.000 0.005 0.000 1.180 351 A HN 0.601 nan 8.150 nan 0.000 0.500 352 I N 2.245 122.792 120.570 -0.039 0.000 2.382 352 I HA 0.533 4.703 4.170 -0.001 0.000 0.286 352 I C 0.532 176.622 176.117 -0.045 0.000 1.002 352 I CA -0.125 61.148 61.300 -0.045 0.000 1.135 352 I CB 1.779 39.736 38.000 -0.071 0.000 1.288 352 I HN 0.637 nan 8.210 nan 0.000 0.448 353 A N 4.846 127.654 122.820 -0.021 0.000 2.301 353 A HA 0.889 5.209 4.320 -0.001 0.000 0.312 353 A C -0.027 177.561 177.584 0.007 0.000 1.182 353 A CA -0.297 51.735 52.037 -0.008 0.000 0.826 353 A CB 0.630 19.622 19.000 -0.013 0.000 1.134 353 A HN 0.736 nan 8.150 nan 0.000 0.501 354 S N 0.913 116.638 115.700 0.042 0.000 2.564 354 S HA 0.887 5.356 4.470 -0.001 0.000 0.274 354 S C -0.505 174.167 174.600 0.120 0.000 1.124 354 S CA -0.286 57.951 58.200 0.062 0.000 0.869 354 S CB 1.892 65.110 63.200 0.030 0.000 1.105 354 S HN 1.339 nan 8.310 nan 0.000 0.472 355 T N 0.254 114.862 114.554 0.089 0.000 2.718 355 T HA 0.578 4.927 4.350 -0.001 0.000 0.306 355 T C -1.378 173.364 174.700 0.069 0.000 1.485 355 T CA -0.419 61.741 62.100 0.100 0.000 0.997 355 T CB 1.457 70.346 68.868 0.034 0.000 1.504 355 T HN 0.788 nan 8.240 nan 0.000 0.497 356 T N 2.082 116.677 114.554 0.067 0.000 2.817 356 T HA 0.475 4.824 4.350 -0.001 0.000 0.293 356 T C 0.082 174.796 174.700 0.022 0.000 0.964 356 T CA -0.373 61.752 62.100 0.042 0.000 1.085 356 T CB 0.868 69.766 68.868 0.050 0.000 0.921 356 T HN 0.486 nan 8.240 nan 0.000 0.502 357 V N 4.254 124.175 119.914 0.011 0.000 2.529 357 V HA 0.078 4.197 4.120 -0.001 0.000 0.292 357 V C 1.083 177.178 176.094 0.002 0.000 1.028 357 V CA 0.515 62.818 62.300 0.004 0.000 1.074 357 V CB 0.487 32.310 31.823 0.000 0.000 0.958 357 V HN 0.964 nan 8.190 nan 0.000 0.481 358 E N 1.755 121.955 120.200 0.000 0.000 2.572 358 E HA 0.126 4.475 4.350 -0.001 0.000 0.220 358 E C 0.566 177.164 176.600 -0.003 0.000 0.945 358 E CA 0.278 56.678 56.400 -0.001 0.000 1.070 358 E CB 1.221 30.921 29.700 -0.001 0.000 1.090 358 E HN 0.890 nan 8.360 nan 0.000 0.506 359 T N -2.376 112.175 114.554 -0.004 0.000 2.804 359 T HA 0.183 4.532 4.350 -0.001 0.000 0.290 359 T C 0.963 175.661 174.700 -0.003 0.000 1.099 359 T CA -0.321 61.777 62.100 -0.004 0.000 1.011 359 T CB 1.465 70.330 68.868 -0.006 0.000 1.291 359 T HN -0.088 nan 8.240 nan 0.000 0.523 360 T N -2.245 112.307 114.554 -0.003 0.000 3.129 360 T HA 0.195 4.545 4.350 -0.001 0.000 0.251 360 T C 0.194 174.893 174.700 -0.002 0.000 1.117 360 T CA 0.176 62.275 62.100 -0.002 0.000 1.034 360 T CB -0.312 68.555 68.868 -0.002 0.000 0.968 360 T HN 0.595 nan 8.240 nan 0.000 0.526 361 D N 2.327 122.725 120.400 -0.003 0.000 2.551 361 D HA 0.280 4.919 4.640 -0.001 0.000 0.294 361 D C -1.582 174.716 176.300 -0.004 0.000 1.201 361 D CA -2.455 51.543 54.000 -0.004 0.000 0.941 361 D CB 1.500 42.297 40.800 -0.006 0.000 0.995 361 D HN 0.081 nan 8.370 nan 0.000 0.502 362 P HA -0.137 nan 4.420 nan 0.000 0.216 362 P C 1.105 178.404 177.300 -0.003 0.000 1.150 362 P CA 0.894 63.994 63.100 -0.000 0.000 0.837 362 P CB 0.676 32.380 31.700 0.006 0.000 0.786 363 E N 0.267 120.466 120.200 -0.003 0.000 2.110 363 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 363 E C 2.189 178.780 176.600 -0.014 0.000 0.988 363 E CA 0.984 57.379 56.400 -0.008 0.000 0.804 363 E CB -0.288 29.407 29.700 -0.009 0.000 0.745 363 E HN 0.288 nan 8.360 nan 0.000 0.458 364 K N 1.436 121.828 120.400 -0.014 0.000 2.097 364 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 364 K C 1.715 178.301 176.600 -0.022 0.000 1.049 364 K CA 1.402 57.679 56.287 -0.017 0.000 0.933 364 K CB 0.083 32.575 32.500 -0.014 0.000 0.717 364 K HN 0.065 nan 8.250 nan 0.000 0.442 365 E N 0.199 120.386 120.200 -0.021 0.000 2.209 365 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 365 E C 1.736 178.311 176.600 -0.041 0.000 0.993 365 E CA 1.397 57.779 56.400 -0.028 0.000 0.819 365 E CB 0.033 29.720 29.700 -0.021 0.000 0.745 365 E HN 0.386 nan 8.360 nan 0.000 0.477 366 V N -1.398 118.495 119.914 -0.035 0.000 3.649 366 V HA 0.030 4.149 4.120 -0.001 0.000 0.275 366 V C 1.637 177.701 176.094 -0.050 0.000 1.281 366 V CA 0.510 62.784 62.300 -0.043 0.000 1.143 366 V CB 0.168 31.975 31.823 -0.026 0.000 0.892 366 V HN -0.009 nan 8.190 nan 0.000 0.441 367 E N 1.699 121.873 120.200 -0.043 0.000 2.130 367 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 367 E C 0.097 176.669 176.600 -0.046 0.000 0.998 367 E CA 2.140 58.518 56.400 -0.037 0.000 0.806 367 E CB -1.518 28.166 29.700 -0.027 0.000 0.738 367 E HN 0.584 nan 8.360 nan 0.000 0.459 368 P HA -0.123 nan 4.420 nan 0.000 0.216 368 P C 1.186 178.422 177.300 -0.107 0.000 1.150 368 P CA 1.935 64.968 63.100 -0.111 0.000 0.837 368 P CB -0.042 31.513 31.700 -0.242 0.000 0.786 369 A N -0.589 122.167 122.820 -0.108 0.000 1.872 369 A HA -0.109 4.211 4.320 -0.001 0.000 0.214 369 A C 2.182 179.748 177.584 -0.031 0.000 1.187 369 A CA 1.177 53.173 52.037 -0.070 0.000 0.614 369 A CB -1.556 17.404 19.000 -0.067 0.000 0.826 369 A HN 0.079 nan 8.150 nan 0.000 0.442 370 L N -0.392 120.814 121.223 -0.028 0.000 2.079 370 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 370 L C 2.741 179.609 176.870 -0.004 0.000 1.081 370 L CA 1.112 55.944 54.840 -0.015 0.000 0.752 370 L CB -0.900 41.148 42.059 -0.019 0.000 0.896 370 L HN 0.501 nan 8.230 nan 0.000 0.433 371 G N 0.172 108.970 108.800 -0.003 0.000 2.448 371 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 371 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 371 G C 1.582 176.488 174.900 0.009 0.000 1.127 371 G CA 0.366 45.469 45.100 0.005 0.000 0.766 371 G HN 0.295 nan 8.290 nan 0.000 0.552 372 L N -0.407 120.825 121.223 0.015 0.000 2.376 372 L HA 0.170 4.509 4.340 -0.001 0.000 0.219 372 L C 2.270 179.144 176.870 0.007 0.000 1.133 372 L CA 0.321 55.165 54.840 0.007 0.000 0.816 372 L CB -0.090 41.976 42.059 0.012 0.000 0.933 372 L HN 0.210 nan 8.230 nan 0.000 0.449 373 L N -1.554 119.685 121.223 0.027 0.000 2.609 373 L HA 0.162 4.502 4.340 -0.001 0.000 0.230 373 L C 0.597 177.556 176.870 0.147 0.000 1.087 373 L CA -0.180 54.701 54.840 0.069 0.000 0.874 373 L CB 0.121 42.196 42.059 0.027 0.000 1.114 373 L HN 0.096 nan 8.230 nan 0.000 0.488 374 E N 2.643 122.887 120.200 0.073 0.000 2.413 374 E HA 0.064 4.413 4.350 -0.001 0.000 0.263 374 E C -2.082 174.527 176.600 0.016 0.000 1.015 374 E CA -1.421 55.014 56.400 0.059 0.000 0.916 374 E CB 0.323 30.028 29.700 0.009 0.000 0.947 374 E HN 0.019 nan 8.360 nan 0.000 0.440 375 P HA 0.199 nan 4.420 nan 0.000 0.284 375 P C -0.752 176.675 177.300 0.212 0.000 1.253 375 P CA -0.056 63.100 63.100 0.093 0.000 0.800 375 P CB 0.775 32.498 31.700 0.038 0.000 0.961 376 I N 2.655 123.286 120.570 0.101 0.000 2.339 376 I HA 0.142 4.311 4.170 -0.001 0.000 0.290 376 I C 1.091 177.235 176.117 0.044 0.000 0.994 376 I CA -0.465 60.876 61.300 0.067 0.000 1.191 376 I CB 1.368 39.380 38.000 0.020 0.000 1.343 376 I HN 0.202 nan 8.210 nan 0.000 0.458 377 D N 3.225 123.662 120.400 0.063 0.000 2.117 377 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 377 D C 0.616 176.910 176.300 -0.011 0.000 0.982 377 D CA 1.552 55.585 54.000 0.055 0.000 0.828 377 D CB 0.157 41.023 40.800 0.109 0.000 0.967 377 D HN 0.417 nan 8.370 nan 0.000 0.464 378 Q N -0.392 119.372 119.800 -0.061 0.000 2.352 378 Q HA 0.295 4.634 4.340 -0.001 0.000 0.270 378 Q C -1.736 174.046 176.000 -0.364 0.000 1.006 378 Q CA -0.521 55.118 55.803 -0.272 0.000 0.880 378 Q CB 1.717 30.236 28.738 -0.365 0.000 1.392 378 Q HN -0.218 nan 8.270 nan 0.000 0.401 379 K N 2.583 122.690 120.400 -0.487 0.000 2.123 379 K HA 0.644 4.963 4.320 -0.001 0.000 0.259 379 K C -0.965 175.147 176.600 -0.813 0.000 0.960 379 K CA -0.535 55.489 56.287 -0.438 0.000 0.872 379 K CB 1.253 33.609 32.500 -0.240 0.000 1.079 379 K HN 0.490 nan 8.250 nan 0.000 0.440 380 F N 1.089 120.775 119.950 -0.438 0.000 2.577 380 F HA 0.250 4.777 4.527 -0.001 0.000 0.344 380 F C -0.436 175.052 175.800 -0.521 0.000 1.145 380 F CA -1.151 56.357 58.000 -0.820 0.000 0.996 380 F CB 1.356 39.428 39.000 -1.547 0.000 1.248 380 F HN 0.010 nan 8.300 nan 0.000 0.447 381 V N 3.109 123.008 119.914 -0.026 0.000 2.407 381 V HA 0.822 4.941 4.120 -0.001 0.000 0.278 381 V C -0.033 176.261 176.094 0.333 0.000 1.037 381 V CA -0.581 61.791 62.300 0.120 0.000 0.900 381 V CB 1.288 33.149 31.823 0.064 0.000 0.983 381 V HN 0.830 nan 8.190 nan 0.000 0.459 382 A N 6.250 129.229 122.820 0.265 0.000 2.374 382 A HA 0.872 5.191 4.320 -0.001 0.000 0.305 382 A C -0.935 176.720 177.584 0.120 0.000 1.053 382 A CA -0.518 51.658 52.037 0.231 0.000 0.726 382 A CB 1.051 20.216 19.000 0.275 0.000 1.229 382 A HN 0.747 nan 8.150 nan 0.000 0.431 383 I N 1.773 122.392 120.570 0.082 0.000 2.354 383 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 383 I C 0.034 176.178 176.117 0.045 0.000 0.989 383 I CA -0.179 61.152 61.300 0.052 0.000 1.188 383 I CB 2.071 40.093 38.000 0.037 0.000 1.342 383 I HN 0.527 nan 8.210 nan 0.000 0.457 384 S N 4.148 119.871 115.700 0.039 0.000 2.521 384 S HA 0.379 4.848 4.470 -0.001 0.000 0.295 384 S C -0.978 173.625 174.600 0.006 0.000 1.098 384 S CA -0.856 57.369 58.200 0.041 0.000 0.999 384 S CB 1.656 64.893 63.200 0.062 0.000 1.034 384 S HN 0.444 nan 8.310 nan 0.000 0.483 385 D N 2.100 122.499 120.400 -0.001 0.000 2.304 385 D HA 0.329 4.968 4.640 -0.001 0.000 0.250 385 D C -0.335 175.843 176.300 -0.204 0.000 1.107 385 D CA -0.084 53.837 54.000 -0.131 0.000 0.885 385 D CB 0.868 41.582 40.800 -0.143 0.000 1.192 385 D HN 0.324 nan 8.370 nan 0.000 0.436 386 L N 2.455 123.486 121.223 -0.319 0.000 2.307 386 L HA 0.358 4.697 4.340 -0.001 0.000 0.282 386 L C -0.553 176.016 176.870 -0.502 0.000 1.051 386 L CA -0.682 54.005 54.840 -0.254 0.000 0.804 386 L CB 0.503 42.478 42.059 -0.140 0.000 1.197 386 L HN 0.281 nan 8.230 nan 0.000 0.431 387 Y N 0.995 121.284 120.300 -0.018 0.000 2.524 387 Y HA 0.460 5.009 4.550 -0.001 0.000 0.344 387 Y C -0.090 175.797 175.900 -0.022 0.000 1.012 387 Y CA -0.850 57.240 58.100 -0.016 0.000 1.068 387 Y CB 2.155 40.605 38.460 -0.016 0.000 1.249 387 Y HN 0.533 nan 8.280 nan 0.000 0.468 388 E N 2.443 122.733 120.200 0.151 0.000 2.340 388 E HA 0.515 4.864 4.350 -0.001 0.000 0.273 388 E C -3.263 173.386 176.600 0.081 0.000 0.891 388 E CA -2.642 53.808 56.400 0.083 0.000 0.757 388 E CB 2.840 32.569 29.700 0.048 0.000 1.231 388 E HN 0.139 nan 8.360 nan 0.000 0.439 389 P HA 0.077 nan 4.420 nan 0.000 0.271 389 P C 0.647 177.966 177.300 0.031 0.000 1.218 389 P CA -0.207 62.915 63.100 0.036 0.000 0.780 389 P CB 0.869 32.584 31.700 0.026 0.000 0.901 390 I N -2.508 118.074 120.570 0.019 0.000 3.956 390 I HA 0.365 4.534 4.170 -0.001 0.000 0.333 390 I C -0.039 176.077 176.117 -0.001 0.000 1.302 390 I CA 0.145 61.453 61.300 0.014 0.000 1.122 390 I CB 0.074 38.083 38.000 0.016 0.000 1.013 390 I HN 0.024 nan 8.210 nan 0.000 0.405 391 D N 2.259 122.651 120.400 -0.014 0.000 2.492 391 D HA 0.108 4.747 4.640 -0.001 0.000 0.248 391 D C 0.162 176.438 176.300 -0.039 0.000 1.101 391 D CA -0.437 53.539 54.000 -0.039 0.000 0.840 391 D CB 1.571 42.330 40.800 -0.068 0.000 1.209 391 D HN 0.261 nan 8.370 nan 0.000 0.524 392 D N 2.642 123.027 120.400 -0.024 0.000 2.340 392 D HA 0.144 4.783 4.640 -0.001 0.000 0.220 392 D C 1.417 177.699 176.300 -0.031 0.000 1.039 392 D CA 0.480 54.488 54.000 0.013 0.000 0.866 392 D CB -0.119 40.713 40.800 0.054 0.000 0.913 392 D HN 0.649 nan 8.370 nan 0.000 0.523 393 G N 0.329 109.006 108.800 -0.206 0.000 2.179 393 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.260 393 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.260 393 G C 1.283 176.002 174.900 -0.302 0.000 0.977 393 G CA 0.927 45.700 45.100 -0.544 0.000 0.641 393 G HN 0.606 nan 8.290 nan 0.000 0.533 394 S N -0.080 115.585 115.700 -0.058 0.000 2.382 394 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 394 S C 1.852 176.447 174.600 -0.009 0.000 1.027 394 S CA 1.826 60.044 58.200 0.030 0.000 0.991 394 S CB -0.098 63.127 63.200 0.041 0.000 0.823 394 S HN 0.524 nan 8.310 nan 0.000 0.469 395 E N 1.903 122.071 120.200 -0.052 0.000 2.079 395 E HA 0.053 4.402 4.350 -0.001 0.000 0.191 395 E C 2.555 179.107 176.600 -0.081 0.000 0.961 395 E CA 1.216 57.588 56.400 -0.048 0.000 0.823 395 E CB -0.908 28.769 29.700 -0.038 0.000 0.789 395 E HN 0.715 nan 8.360 nan 0.000 0.459 396 S N 0.961 116.578 115.700 -0.138 0.000 2.428 396 S HA -0.109 4.360 4.470 -0.001 0.000 0.230 396 S C 0.910 175.384 174.600 -0.210 0.000 1.014 396 S CA 0.486 58.590 58.200 -0.159 0.000 0.957 396 S CB -0.102 62.992 63.200 -0.176 0.000 0.784 396 S HN 0.069 nan 8.310 nan 0.000 0.499 397 Q N -0.502 119.100 119.800 -0.330 0.000 2.480 397 Q HA -0.130 4.209 4.340 -0.001 0.000 0.265 397 Q C -0.901 174.779 176.000 -0.534 0.000 1.072 397 Q CA 0.714 56.291 55.803 -0.377 0.000 1.018 397 Q CB -2.514 26.224 28.738 -0.001 0.000 1.433 397 Q HN 0.589 nan 8.270 nan 0.000 0.513 398 V N 1.496 120.997 119.914 -0.689 0.000 2.328 398 V HA 0.403 4.522 4.120 -0.001 0.000 0.278 398 V C -0.037 175.675 176.094 -0.636 0.000 1.021 398 V CA -0.223 61.798 62.300 -0.464 0.000 0.838 398 V CB 0.455 32.134 31.823 -0.241 0.000 0.999 398 V HN 0.125 nan 8.190 nan 0.000 0.447 399 F N 3.902 123.827 119.950 -0.042 0.000 2.325 399 F HA 0.453 4.979 4.527 -0.002 0.000 0.369 399 F C 0.378 176.158 175.800 -0.034 0.000 1.095 399 F CA -0.415 57.565 58.000 -0.035 0.000 1.082 399 F CB 1.161 40.136 39.000 -0.041 0.000 1.289 399 F HN 0.461 nan 8.300 nan 0.000 0.462 400 C N 3.633 122.978 119.300 0.076 0.000 2.341 400 C HA 0.747 5.206 4.460 -0.001 0.000 0.338 400 C C 0.580 175.605 174.990 0.058 0.000 1.257 400 C CA -0.450 58.596 59.018 0.046 0.000 1.883 400 C CB -0.212 27.537 27.740 0.015 0.000 2.334 400 C HN 0.922 nan 8.230 nan 0.000 0.524 401 S N 4.307 120.030 115.700 0.039 0.000 2.645 401 S HA 0.524 4.993 4.470 -0.001 0.000 0.266 401 S C -0.065 174.530 174.600 -0.009 0.000 1.258 401 S CA -0.580 57.629 58.200 0.014 0.000 0.990 401 S CB 0.335 63.531 63.200 -0.006 0.000 0.967 401 S HN 0.914 nan 8.310 nan 0.000 0.556 402 C N 2.023 121.298 119.300 -0.042 0.000 2.466 402 C HA 0.612 5.072 4.460 -0.001 0.000 0.379 402 C C 1.229 176.099 174.990 -0.199 0.000 1.251 402 C CA -0.591 58.390 59.018 -0.061 0.000 2.263 402 C CB 0.568 28.286 27.740 -0.036 0.000 2.511 402 C HN 0.974 nan 8.230 nan 0.000 0.573 403 S N 0.517 116.136 115.700 -0.135 0.000 2.572 403 S HA 0.113 4.583 4.470 -0.001 0.000 0.267 403 S C -0.713 173.703 174.600 -0.307 0.000 1.361 403 S CA -0.053 58.020 58.200 -0.212 0.000 1.009 403 S CB 0.038 63.228 63.200 -0.016 0.000 0.888 403 S HN 0.593 nan 8.310 nan 0.000 0.553 404 Y N 1.570 121.898 120.300 0.046 0.000 2.359 404 Y HA 0.199 4.748 4.550 -0.001 0.000 0.334 404 Y C 0.985 176.865 175.900 -0.034 0.000 1.058 404 Y CA -0.840 57.262 58.100 0.003 0.000 1.244 404 Y CB 0.359 38.815 38.460 -0.008 0.000 1.187 404 Y HN 0.646 nan 8.280 nan 0.000 0.510 405 D N 1.425 121.860 120.400 0.058 0.000 2.414 405 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 405 D C 0.915 177.166 176.300 -0.081 0.000 1.252 405 D CA -0.301 53.692 54.000 -0.012 0.000 0.999 405 D CB 0.677 41.464 40.800 -0.020 0.000 1.093 405 D HN 0.490 nan 8.370 nan 0.000 0.515 406 A N -0.688 122.072 122.820 -0.100 0.000 2.168 406 A HA 0.090 4.409 4.320 -0.001 0.000 0.215 406 A C 1.217 178.489 177.584 -0.520 0.000 1.152 406 A CA 1.008 52.956 52.037 -0.148 0.000 0.716 406 A CB -1.372 17.649 19.000 0.034 0.000 0.794 406 A HN 0.754 nan 8.150 nan 0.000 0.465 407 T N -1.551 112.564 114.554 -0.733 0.000 2.906 407 T HA 0.242 4.591 4.350 -0.001 0.000 0.320 407 T C 0.674 174.749 174.700 -1.041 0.000 1.088 407 T CA 0.614 61.871 62.100 -1.404 0.000 1.120 407 T CB 0.619 68.909 68.868 -0.963 0.000 1.000 407 T HN 0.472 nan 8.240 nan 0.000 0.550 408 T N -0.796 113.091 114.554 -1.112 0.000 3.264 408 T HA 0.339 4.688 4.350 -0.001 0.000 0.257 408 T C -0.052 174.288 174.700 -0.601 0.000 0.976 408 T CA -0.548 61.121 62.100 -0.717 0.000 0.908 408 T CB -0.982 67.566 68.868 -0.533 0.000 1.082 408 T HN 1.041 nan 8.240 nan 0.000 0.567 409 H N -2.809 116.066 119.070 -0.324 0.000 2.977 409 H HA 0.585 5.140 4.556 -0.001 0.000 0.350 409 H C -0.527 174.717 175.328 -0.141 0.000 1.238 409 H CA -1.948 54.034 56.048 -0.109 0.000 1.124 409 H CB 0.142 29.992 29.762 0.147 0.000 1.866 409 H HN -0.087 nan 8.280 nan 0.000 0.550 410 F N -0.147 119.961 119.950 0.263 0.000 2.797 410 F HA 0.110 4.637 4.527 -0.001 0.000 0.302 410 F C 2.120 178.016 175.800 0.161 0.000 1.130 410 F CA 0.436 58.538 58.000 0.170 0.000 1.387 410 F CB 0.167 39.254 39.000 0.144 0.000 1.107 410 F HN 0.742 nan 8.300 nan 0.000 0.577 411 E N 0.797 121.199 120.200 0.335 0.000 2.070 411 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 411 E C 2.185 178.886 176.600 0.170 0.000 1.004 411 E CA 2.558 59.076 56.400 0.197 0.000 0.805 411 E CB -0.522 29.259 29.700 0.135 0.000 0.744 411 E HN 0.345 nan 8.360 nan 0.000 0.451 412 T N -3.158 111.495 114.554 0.166 0.000 2.951 412 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 412 T C 1.967 176.758 174.700 0.150 0.000 1.073 412 T CA 1.385 63.562 62.100 0.128 0.000 1.134 412 T CB -0.691 68.233 68.868 0.092 0.000 0.884 412 T HN 0.085 nan 8.240 nan 0.000 0.479 413 T N 1.127 115.812 114.554 0.219 0.000 2.737 413 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 413 T C 2.260 177.099 174.700 0.232 0.000 1.038 413 T CA 1.212 63.490 62.100 0.297 0.000 1.144 413 T CB -0.984 68.198 68.868 0.524 0.000 0.866 413 T HN 0.607 nan 8.240 nan 0.000 0.434 414 C N 2.375 121.805 119.300 0.218 0.000 2.413 414 C HA -0.120 4.340 4.460 -0.001 0.000 0.276 414 C C 2.600 177.647 174.990 0.095 0.000 1.248 414 C CA 0.916 60.009 59.018 0.124 0.000 1.742 414 C CB -1.499 26.299 27.740 0.097 0.000 2.017 414 C HN 0.473 nan 8.230 nan 0.000 0.481 415 N N 1.002 119.763 118.700 0.101 0.000 2.120 415 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 415 N C 1.375 176.940 175.510 0.091 0.000 1.024 415 N CA 1.939 55.042 53.050 0.088 0.000 0.852 415 N CB -0.787 37.752 38.487 0.086 0.000 1.003 415 N HN 0.667 nan 8.380 nan 0.000 0.424 416 D N 0.622 121.079 120.400 0.095 0.000 2.097 416 D HA -0.011 4.628 4.640 -0.001 0.000 0.195 416 D C 2.018 178.369 176.300 0.086 0.000 0.989 416 D CA 0.637 54.688 54.000 0.085 0.000 0.827 416 D CB -0.127 40.717 40.800 0.074 0.000 0.966 416 D HN 0.198 nan 8.370 nan 0.000 0.456 417 I N 0.224 120.845 120.570 0.084 0.000 2.163 417 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 417 I C 2.395 178.552 176.117 0.066 0.000 1.085 417 I CA 1.165 62.501 61.300 0.060 0.000 1.347 417 I CB -0.184 37.830 38.000 0.024 0.000 1.044 417 I HN -0.010 nan 8.210 nan 0.000 0.408 418 K N 0.232 120.669 120.400 0.063 0.000 2.057 418 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 418 K C 1.794 178.489 176.600 0.159 0.000 1.049 418 K CA 1.995 58.345 56.287 0.106 0.000 0.931 418 K CB -0.273 32.305 32.500 0.130 0.000 0.714 418 K HN 0.263 nan 8.250 nan 0.000 0.440 419 D N 0.860 121.334 120.400 0.123 0.000 2.097 419 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 419 D C 1.737 178.102 176.300 0.109 0.000 0.984 419 D CA 1.051 55.120 54.000 0.115 0.000 0.826 419 D CB 0.036 40.895 40.800 0.098 0.000 0.973 419 D HN 0.092 nan 8.370 nan 0.000 0.460 420 I N -0.388 120.243 120.570 0.102 0.000 2.179 420 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 420 I C 2.094 178.200 176.117 -0.018 0.000 1.088 420 I CA 1.062 62.404 61.300 0.070 0.000 1.357 420 I CB -0.490 37.555 38.000 0.074 0.000 1.051 420 I HN 0.128 nan 8.210 nan 0.000 0.409 421 Y N 1.951 122.220 120.300 -0.052 0.000 2.114 421 Y HA -0.370 4.180 4.550 -0.001 0.000 0.282 421 Y C 2.661 178.519 175.900 -0.070 0.000 1.165 421 Y CA 2.176 60.238 58.100 -0.063 0.000 1.148 421 Y CB -0.212 38.266 38.460 0.029 0.000 0.972 421 Y HN 0.004 nan 8.280 nan 0.000 0.504 422 K N -0.009 120.439 120.400 0.080 0.000 2.057 422 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 422 K C 2.215 178.766 176.600 -0.082 0.000 1.049 422 K CA 1.624 57.927 56.287 0.026 0.000 0.931 422 K CB -0.145 32.429 32.500 0.123 0.000 0.714 422 K HN 0.272 nan 8.250 nan 0.000 0.440 423 R N -0.064 120.404 120.500 -0.052 0.000 2.096 423 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 423 R C 2.355 178.542 176.300 -0.188 0.000 1.127 423 R CA 1.853 57.962 56.100 0.013 0.000 0.968 423 R CB -0.123 30.306 30.300 0.215 0.000 0.861 423 R HN 0.273 nan 8.270 nan 0.000 0.440 424 M N -0.955 118.274 119.600 -0.617 0.000 2.156 424 M HA -0.014 4.465 4.480 -0.001 0.000 0.264 424 M C 2.246 178.244 176.300 -0.502 0.000 1.067 424 M CA 1.617 56.377 55.300 -0.901 0.000 1.131 424 M CB -0.008 32.002 32.600 -0.983 0.000 1.368 424 M HN 0.225 nan 8.290 nan 0.000 0.416 425 A N -0.744 121.753 122.820 -0.538 0.000 2.095 425 A HA 0.376 4.695 4.320 -0.001 0.000 0.212 425 A C 1.762 179.211 177.584 -0.226 0.000 1.162 425 A CA 1.003 52.775 52.037 -0.442 0.000 0.753 425 A CB -0.420 18.128 19.000 -0.753 0.000 0.840 425 A HN 0.626 nan 8.150 nan 0.000 0.468 426 G N -1.068 107.633 108.800 -0.166 0.000 2.176 426 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.253 426 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.253 426 G C 0.272 175.150 174.900 -0.036 0.000 0.979 426 G CA 0.830 45.888 45.100 -0.070 0.000 0.641 426 G HN 1.901 nan 8.290 nan 0.000 0.530 427 S N -1.484 114.194 115.700 -0.037 0.000 2.588 427 S HA 0.865 5.334 4.470 -0.001 0.000 0.269 427 S C -0.193 174.475 174.600 0.113 0.000 1.157 427 S CA 0.230 58.447 58.200 0.028 0.000 0.824 427 S CB 1.481 64.693 63.200 0.020 0.000 1.126 427 S HN 1.939 nan 8.310 nan 0.000 0.464 428 A N 0.884 123.788 122.820 0.140 0.000 2.407 428 A HA 0.583 4.903 4.320 -0.001 0.000 0.248 428 A C -0.210 177.511 177.584 0.228 0.000 1.082 428 A CA -0.455 51.712 52.037 0.218 0.000 0.785 428 A CB -0.386 18.714 19.000 0.167 0.000 1.020 428 A HN 1.028 nan 8.150 nan 0.000 0.489 429 F N 1.935 121.904 119.950 0.031 0.000 2.569 429 F HA -0.000 4.526 4.527 -0.001 0.000 0.395 429 F C 0.537 176.090 175.800 -0.412 0.000 1.028 429 F CA 0.577 58.284 58.000 -0.488 0.000 1.158 429 F CB 0.325 38.836 39.000 -0.816 0.000 1.023 429 F HN 0.582 nan 8.300 nan 0.000 0.547 430 D N 7.304 127.324 120.400 -0.633 0.000 2.422 430 D HA 0.106 4.746 4.640 -0.001 0.000 0.227 430 D C -0.255 175.780 176.300 -0.441 0.000 1.190 430 D CA 0.061 53.847 54.000 -0.357 0.000 0.905 430 D CB -0.094 40.532 40.800 -0.290 0.000 1.034 430 D HN 0.245 nan 8.370 nan 0.000 0.507 431 F N 0.000 119.928 119.950 -0.036 0.000 2.286 431 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 431 F CA 0.000 58.007 58.000 0.012 0.000 1.383 431 F CB 0.000 39.042 39.000 0.070 0.000 1.145 431 F HN 0.000 nan 8.300 nan 0.000 0.574