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 1j0b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 H N 6.031 125.128 119.070 0.044 0.000 3.107 2 H HA 0.168 4.724 4.556 -0.000 0.000 0.301 2 H C -1.747 173.631 175.328 0.085 0.000 0.981 2 H CA -0.152 55.922 56.048 0.043 0.000 1.443 2 H CB 0.812 30.601 29.762 0.046 0.000 1.479 2 H HN 0.480 nan 8.280 nan 0.000 0.564 3 P HA -0.266 nan 4.420 nan 0.000 0.222 3 P C 1.440 178.956 177.300 0.361 0.000 1.155 3 P CA 2.219 65.424 63.100 0.176 0.000 0.890 3 P CB 0.209 31.910 31.700 0.002 0.000 0.790 4 K N -1.056 119.632 120.400 0.481 0.000 2.155 4 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 4 K C 1.862 178.562 176.600 0.165 0.000 1.052 4 K CA 0.909 57.354 56.287 0.262 0.000 0.948 4 K CB -0.193 32.406 32.500 0.166 0.000 0.728 4 K HN 0.005 nan 8.250 nan 0.000 0.448 5 I N 0.642 121.317 120.570 0.176 0.000 2.406 5 I HA -0.188 3.982 4.170 -0.000 0.000 0.249 5 I C 2.098 178.316 176.117 0.167 0.000 1.122 5 I CA 0.845 62.212 61.300 0.111 0.000 1.431 5 I CB -0.974 37.083 38.000 0.095 0.000 1.087 5 I HN 0.130 nan 8.210 nan 0.000 0.424 6 F N 2.259 122.266 119.950 0.095 0.000 2.091 6 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 6 F C 2.435 178.284 175.800 0.082 0.000 1.103 6 F CA 1.752 59.803 58.000 0.085 0.000 1.228 6 F CB -0.254 38.792 39.000 0.077 0.000 0.984 6 F HN 0.029 nan 8.300 nan 0.000 0.477 7 A N 0.837 123.733 122.820 0.127 0.000 1.821 7 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 7 A C 2.196 179.769 177.584 -0.018 0.000 1.214 7 A CA 1.593 53.637 52.037 0.011 0.000 0.608 7 A CB -1.389 17.680 19.000 0.115 0.000 0.862 7 A HN 0.413 nan 8.150 nan 0.000 0.448 8 L N -0.623 120.625 121.223 0.041 0.000 2.369 8 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 8 L C 1.662 178.587 176.870 0.092 0.000 1.119 8 L CA 0.894 55.766 54.840 0.053 0.000 0.780 8 L CB -0.534 41.547 42.059 0.036 0.000 0.906 8 L HN 0.401 nan 8.230 nan 0.000 0.442 9 L N -1.844 119.412 121.223 0.056 0.000 2.766 9 L HA 0.211 4.551 4.340 -0.000 0.000 0.242 9 L C 2.406 179.330 176.870 0.091 0.000 1.136 9 L CA 0.093 55.014 54.840 0.135 0.000 0.933 9 L CB -0.160 41.954 42.059 0.092 0.000 1.241 9 L HN 0.073 nan 8.230 nan 0.000 0.522 10 A N 1.634 124.390 122.820 -0.107 0.000 2.019 10 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 10 A C 2.256 179.769 177.584 -0.117 0.000 1.164 10 A CA 1.669 53.579 52.037 -0.212 0.000 0.644 10 A CB -0.279 18.495 19.000 -0.377 0.000 0.805 10 A HN 0.518 nan 8.150 nan 0.000 0.449 11 K N -1.700 118.627 120.400 -0.122 0.000 2.459 11 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 11 K C -0.704 175.619 176.600 -0.463 0.000 1.030 11 K CA 0.008 56.124 56.287 -0.284 0.000 1.026 11 K CB -0.151 32.128 32.500 -0.368 0.000 0.809 11 K HN 0.265 nan 8.250 nan 0.000 0.504 12 F N 3.891 123.849 119.950 0.014 0.000 2.391 12 F HA 0.330 4.857 4.527 -0.000 0.000 0.359 12 F C -1.897 173.984 175.800 0.135 0.000 1.122 12 F CA -2.670 55.379 58.000 0.080 0.000 1.120 12 F CB 0.982 40.028 39.000 0.077 0.000 1.142 12 F HN 0.005 nan 8.300 nan 0.000 0.483 13 P HA 0.415 nan 4.420 nan 0.000 0.278 13 P C -0.991 176.362 177.300 0.088 0.000 1.238 13 P CA -0.475 62.675 63.100 0.084 0.000 0.794 13 P CB 1.936 33.649 31.700 0.022 0.000 0.955 14 R N -0.189 120.276 120.500 -0.058 0.000 2.844 14 R HA 0.688 5.028 4.340 -0.000 0.000 0.264 14 R C -1.630 174.584 176.300 -0.143 0.000 1.077 14 R CA -1.069 54.923 56.100 -0.180 0.000 0.953 14 R CB 0.450 30.405 30.300 -0.574 0.000 1.272 14 R HN 0.107 nan 8.270 nan 0.000 0.447 15 V N 1.187 121.007 119.914 -0.157 0.000 2.384 15 V HA 0.280 4.399 4.120 -0.000 0.000 0.287 15 V C -0.377 175.646 176.094 -0.118 0.000 1.020 15 V CA -0.702 61.536 62.300 -0.104 0.000 0.850 15 V CB 1.358 33.137 31.823 -0.073 0.000 0.987 15 V HN 0.689 nan 8.190 nan 0.000 0.436 16 E N 4.504 124.652 120.200 -0.087 0.000 1.791 16 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 16 E C 0.200 176.777 176.600 -0.039 0.000 1.213 16 E CA -0.336 56.022 56.400 -0.070 0.000 0.991 16 E CB 0.577 30.253 29.700 -0.041 0.000 1.068 16 E HN 0.421 nan 8.360 nan 0.000 0.417 17 L N 2.213 123.411 121.223 -0.041 0.000 2.127 17 L HA 0.104 4.444 4.340 -0.000 0.000 0.203 17 L C 0.908 177.792 176.870 0.023 0.000 1.080 17 L CA 0.939 55.772 54.840 -0.011 0.000 0.768 17 L CB -0.205 41.846 42.059 -0.013 0.000 0.924 17 L HN 0.476 nan 8.230 nan 0.000 0.444 18 I N 2.149 122.735 120.570 0.027 0.000 2.471 18 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 18 I C -0.665 175.528 176.117 0.127 0.000 1.079 18 I CA -0.837 60.513 61.300 0.084 0.000 1.398 18 I CB 0.632 38.653 38.000 0.035 0.000 1.403 18 I HN 0.092 nan 8.210 nan 0.000 0.530 19 P HA -0.012 nan 4.420 nan 0.000 0.219 19 P C -0.358 177.129 177.300 0.312 0.000 1.154 19 P CA 1.186 64.409 63.100 0.206 0.000 0.826 19 P CB 0.348 32.119 31.700 0.119 0.000 0.795 20 W N 0.384 121.685 121.300 0.002 0.000 3.055 20 W HA 0.574 5.234 4.660 0.000 0.000 0.340 20 W C -0.879 175.643 176.519 0.006 0.000 1.180 20 W CA -1.689 55.660 57.345 0.007 0.000 1.077 20 W CB -0.056 29.412 29.460 0.013 0.000 1.479 20 W HN -0.281 nan 8.180 nan 0.000 0.593 21 E N 1.480 121.642 120.200 -0.063 0.000 2.289 21 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 21 E C 0.251 176.443 176.600 -0.680 0.000 1.032 21 E CA -0.262 55.981 56.400 -0.263 0.000 0.854 21 E CB 1.091 30.726 29.700 -0.109 0.000 1.046 21 E HN 0.308 nan 8.360 nan 0.000 0.409 22 T N 1.799 115.948 114.554 -0.674 0.000 2.799 22 T HA 0.159 4.509 4.350 -0.000 0.000 0.296 22 T C -2.044 172.369 174.700 -0.478 0.000 0.947 22 T CA -1.726 59.897 62.100 -0.795 0.000 1.141 22 T CB 0.471 69.068 68.868 -0.452 0.000 0.891 22 T HN 0.192 nan 8.240 nan 0.000 0.533 23 P HA 0.244 nan 4.420 nan 0.000 0.269 23 P C -0.531 176.745 177.300 -0.041 0.000 1.217 23 P CA -0.337 62.672 63.100 -0.152 0.000 0.783 23 P CB 0.702 32.381 31.700 -0.036 0.000 0.898 24 I N 1.792 122.386 120.570 0.039 0.000 2.418 24 I HA 0.257 4.426 4.170 -0.000 0.000 0.287 24 I C 0.370 176.599 176.117 0.187 0.000 1.008 24 I CA -0.552 60.813 61.300 0.108 0.000 1.104 24 I CB 1.697 39.766 38.000 0.114 0.000 1.264 24 I HN 0.284 nan 8.210 nan 0.000 0.438 25 Q N 4.733 124.672 119.800 0.232 0.000 2.387 25 Q HA 0.433 4.773 4.340 -0.000 0.000 0.273 25 Q C -1.307 174.924 176.000 0.385 0.000 1.089 25 Q CA -0.944 55.022 55.803 0.272 0.000 0.824 25 Q CB 2.755 31.601 28.738 0.180 0.000 1.367 25 Q HN 0.470 nan 8.270 nan 0.000 0.443 26 Y N 1.370 121.818 120.300 0.245 0.000 2.309 26 Y HA 0.363 4.913 4.550 -0.000 0.000 0.327 26 Y C -1.108 174.790 175.900 -0.003 0.000 1.172 26 Y CA -0.633 57.512 58.100 0.075 0.000 1.280 26 Y CB 0.656 39.121 38.460 0.009 0.000 1.234 26 Y HN 0.503 nan 8.280 nan 0.000 0.512 27 L N 9.359 130.079 121.223 -0.838 0.000 2.337 27 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 27 L C -2.001 174.346 176.870 -0.871 0.000 1.018 27 L CA -1.800 52.690 54.840 -0.583 0.000 0.876 27 L CB 1.419 43.326 42.059 -0.253 0.000 1.236 27 L HN 0.557 nan 8.230 nan 0.000 0.436 28 P HA -0.093 nan 4.420 nan 0.000 0.213 28 P C 0.853 178.058 177.300 -0.160 0.000 1.170 28 P CA 1.219 64.147 63.100 -0.288 0.000 0.893 28 P CB 0.261 31.934 31.700 -0.044 0.000 0.784 29 N N -0.893 117.735 118.700 -0.121 0.000 2.331 29 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 29 N C 1.444 176.910 175.510 -0.072 0.000 1.019 29 N CA 0.928 53.934 53.050 -0.073 0.000 0.881 29 N CB -0.670 37.784 38.487 -0.055 0.000 0.972 29 N HN 0.140 nan 8.380 nan 0.000 0.435 30 I N 0.058 120.573 120.570 -0.091 0.000 2.852 30 I HA 0.054 4.224 4.170 -0.000 0.000 0.264 30 I C 1.753 177.812 176.117 -0.096 0.000 1.179 30 I CA 0.590 61.858 61.300 -0.053 0.000 1.480 30 I CB -1.013 37.020 38.000 0.055 0.000 1.111 30 I HN -0.032 nan 8.210 nan 0.000 0.441 31 S N 0.861 116.475 115.700 -0.144 0.000 2.345 31 S HA -0.121 4.348 4.470 -0.000 0.000 0.219 31 S C 2.103 176.673 174.600 -0.051 0.000 1.031 31 S CA 0.913 59.047 58.200 -0.110 0.000 0.984 31 S CB -0.216 62.904 63.200 -0.134 0.000 0.874 31 S HN 0.322 nan 8.310 nan 0.000 0.451 32 R N 1.197 121.674 120.500 -0.038 0.000 2.112 32 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 32 R C 2.270 178.553 176.300 -0.028 0.000 1.137 32 R CA 1.960 58.050 56.100 -0.016 0.000 0.944 32 R CB -0.272 30.021 30.300 -0.012 0.000 0.857 32 R HN 0.514 nan 8.270 nan 0.000 0.435 33 E N -0.121 120.055 120.200 -0.041 0.000 2.031 33 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 33 E C 2.122 178.687 176.600 -0.059 0.000 0.994 33 E CA 1.589 57.962 56.400 -0.045 0.000 0.800 33 E CB -0.162 29.509 29.700 -0.048 0.000 0.752 33 E HN 0.419 nan 8.360 nan 0.000 0.447 34 I N -0.344 120.178 120.570 -0.079 0.000 2.353 34 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 34 I C 1.537 177.613 176.117 -0.070 0.000 1.119 34 I CA 1.029 62.269 61.300 -0.099 0.000 1.417 34 I CB -0.095 37.820 38.000 -0.142 0.000 1.078 34 I HN 0.352 nan 8.210 nan 0.000 0.421 35 G N 1.017 109.789 108.800 -0.046 0.000 2.131 35 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.201 35 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.201 35 G C 0.022 174.915 174.900 -0.010 0.000 1.000 35 G CA -0.118 44.967 45.100 -0.024 0.000 0.680 35 G HN 0.730 nan 8.290 nan 0.000 0.514 36 A N -0.347 122.468 122.820 -0.009 0.000 2.547 36 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 36 A C -0.720 176.890 177.584 0.043 0.000 1.056 36 A CA -0.486 51.565 52.037 0.022 0.000 0.688 36 A CB 1.220 20.225 19.000 0.009 0.000 1.282 36 A HN 0.105 nan 8.150 nan 0.000 0.400 37 D N 0.845 121.311 120.400 0.111 0.000 2.424 37 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 37 D C -0.484 175.875 176.300 0.098 0.000 1.134 37 D CA 0.673 54.770 54.000 0.161 0.000 0.881 37 D CB 1.760 42.702 40.800 0.236 0.000 1.191 37 D HN 0.552 nan 8.370 nan 0.000 0.445 38 V N 4.363 124.223 119.914 -0.091 0.000 2.488 38 V HA 0.302 4.422 4.120 -0.000 0.000 0.293 38 V C -1.540 174.512 176.094 -0.071 0.000 1.027 38 V CA -0.528 61.775 62.300 0.004 0.000 0.862 38 V CB 0.295 32.091 31.823 -0.045 0.000 1.008 38 V HN 0.358 nan 8.190 nan 0.000 0.428 39 Y N 5.501 125.954 120.300 0.255 0.000 2.545 39 Y HA 0.712 5.262 4.550 -0.000 0.000 0.324 39 Y C 0.205 176.230 175.900 0.208 0.000 1.220 39 Y CA -1.194 57.060 58.100 0.257 0.000 1.290 39 Y CB 1.530 40.225 38.460 0.393 0.000 1.355 39 Y HN 0.619 nan 8.280 nan 0.000 0.516 40 I N 1.023 121.803 120.570 0.349 0.000 2.571 40 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 40 I C -1.284 174.934 176.117 0.169 0.000 1.115 40 I CA -0.869 60.597 61.300 0.277 0.000 1.045 40 I CB 1.316 39.478 38.000 0.270 0.000 1.238 40 I HN 0.559 nan 8.210 nan 0.000 0.424 41 K N 7.171 127.617 120.400 0.077 0.000 2.262 41 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 41 K C -0.332 176.285 176.600 0.027 0.000 1.066 41 K CA -0.649 55.648 56.287 0.016 0.000 0.901 41 K CB 0.674 33.145 32.500 -0.049 0.000 1.089 41 K HN 0.497 nan 8.250 nan 0.000 0.476 42 R N 3.793 124.309 120.500 0.028 0.000 3.710 42 R HA 0.014 4.354 4.340 -0.000 0.000 0.201 42 R C -0.685 175.588 176.300 -0.046 0.000 1.641 42 R CA -0.011 56.118 56.100 0.049 0.000 1.390 42 R CB -0.210 30.136 30.300 0.078 0.000 1.341 42 R HN 0.618 nan 8.270 nan 0.000 0.728 43 D N 0.949 121.308 120.400 -0.067 0.000 2.344 43 D HA -0.062 4.578 4.640 -0.000 0.000 0.242 43 D C 0.996 177.233 176.300 -0.105 0.000 1.159 43 D CA 0.562 54.519 54.000 -0.072 0.000 0.859 43 D CB 0.273 41.084 40.800 0.019 0.000 0.925 43 D HN 0.437 nan 8.370 nan 0.000 0.510 44 D N -0.827 119.483 120.400 -0.150 0.000 2.389 44 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 44 D C 1.134 177.450 176.300 0.027 0.000 1.055 44 D CA -0.042 53.858 54.000 -0.167 0.000 0.856 44 D CB 0.050 40.586 40.800 -0.440 0.000 0.957 44 D HN 0.234 nan 8.370 nan 0.000 0.509 45 L N 1.960 123.226 121.223 0.071 0.000 2.912 45 L HA 0.172 4.512 4.340 -0.000 0.000 0.240 45 L C 1.590 178.613 176.870 0.255 0.000 1.262 45 L CA -0.008 54.959 54.840 0.212 0.000 1.058 45 L CB 0.224 42.466 42.059 0.306 0.000 1.383 45 L HN 0.003 nan 8.230 nan 0.000 0.512 46 T N -3.803 110.834 114.554 0.137 0.000 2.904 46 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 46 T C 1.644 176.483 174.700 0.232 0.000 1.059 46 T CA 1.076 63.256 62.100 0.133 0.000 1.137 46 T CB 0.245 69.146 68.868 0.054 0.000 0.879 46 T HN 0.499 nan 8.240 nan 0.000 0.467 47 G N 0.894 109.815 108.800 0.201 0.000 2.391 47 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.204 47 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.204 47 G C -0.130 174.837 174.900 0.111 0.000 1.012 47 G CA -0.132 45.069 45.100 0.169 0.000 0.651 47 G HN 0.645 nan 8.290 nan 0.000 0.494 48 L N 1.857 123.136 121.223 0.094 0.000 2.264 48 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 48 L C 1.517 178.438 176.870 0.086 0.000 1.044 48 L CA 1.070 55.950 54.840 0.066 0.000 0.807 48 L CB 0.925 43.005 42.059 0.035 0.000 1.192 48 L HN 1.484 nan 8.230 nan 0.000 0.425 49 G N 4.619 113.476 108.800 0.095 0.000 2.574 49 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.301 49 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.301 49 G C 0.475 175.526 174.900 0.251 0.000 1.166 49 G CA 0.532 45.750 45.100 0.196 0.000 0.971 49 G HN 0.993 nan 8.290 nan 0.000 0.542 50 I N 0.319 121.074 120.570 0.310 0.000 3.874 50 I HA 0.576 4.746 4.170 -0.000 0.000 0.331 50 I C 1.157 177.382 176.117 0.179 0.000 1.489 50 I CA 0.339 61.780 61.300 0.235 0.000 1.187 50 I CB -0.433 37.714 38.000 0.244 0.000 1.150 50 I HN 2.024 nan 8.210 nan 0.000 0.412 51 G N 1.100 109.992 108.800 0.153 0.000 2.806 51 G HA2 0.218 4.178 3.960 -0.000 0.000 0.236 51 G HA3 0.218 4.178 3.960 -0.000 0.000 0.236 51 G C 0.039 174.992 174.900 0.087 0.000 1.387 51 G CA -0.225 44.941 45.100 0.111 0.000 0.884 51 G HN 1.708 nan 8.290 nan 0.000 0.560 52 G N -1.543 107.279 108.800 0.036 0.000 2.362 52 G HA2 0.427 4.387 3.960 -0.000 0.000 0.656 52 G HA3 0.427 4.387 3.960 -0.000 0.000 0.656 52 G C 0.531 175.458 174.900 0.046 0.000 1.376 52 G CA 0.458 45.568 45.100 0.016 0.000 0.971 52 G HN 2.163 nan 8.290 nan 0.000 0.636 53 N N -0.154 118.566 118.700 0.033 0.000 2.453 53 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 53 N C 1.486 177.098 175.510 0.171 0.000 1.041 53 N CA 1.292 54.426 53.050 0.141 0.000 0.900 53 N CB -0.027 38.401 38.487 -0.100 0.000 0.961 53 N HN 0.414 nan 8.380 nan 0.000 0.443 54 K N 0.549 120.999 120.400 0.083 0.000 2.228 54 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 54 K C 1.788 178.446 176.600 0.097 0.000 1.051 54 K CA 0.178 56.513 56.287 0.079 0.000 0.960 54 K CB -0.275 32.288 32.500 0.105 0.000 0.743 54 K HN 0.207 nan 8.250 nan 0.000 0.458 55 I N 0.992 121.615 120.570 0.088 0.000 2.454 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 55 I C 2.143 178.283 176.117 0.038 0.000 1.156 55 I CA 1.220 62.557 61.300 0.061 0.000 1.433 55 I CB -0.309 37.723 38.000 0.053 0.000 1.082 55 I HN 0.061 nan 8.210 nan 0.000 0.432 56 R N 0.215 120.740 120.500 0.043 0.000 2.119 56 R HA -0.027 4.313 4.340 -0.000 0.000 0.222 56 R C 2.126 178.471 176.300 0.075 0.000 1.088 56 R CA 0.756 56.849 56.100 -0.012 0.000 0.984 56 R CB -0.141 30.051 30.300 -0.181 0.000 0.884 56 R HN 0.342 nan 8.270 nan 0.000 0.447 57 K N 0.188 120.658 120.400 0.117 0.000 2.155 57 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 57 K C 1.507 178.193 176.600 0.143 0.000 1.052 57 K CA 0.696 57.065 56.287 0.137 0.000 0.948 57 K CB 0.061 32.602 32.500 0.067 0.000 0.728 57 K HN 0.016 nan 8.250 nan 0.000 0.448 58 L N 1.756 123.040 121.223 0.102 0.000 2.622 58 L HA -0.043 4.297 4.340 -0.000 0.000 0.233 58 L C 1.782 178.673 176.870 0.035 0.000 1.156 58 L CA 1.334 56.228 54.840 0.089 0.000 0.866 58 L CB -0.501 41.608 42.059 0.082 0.000 0.980 58 L HN 0.151 nan 8.230 nan 0.000 0.448 59 E N -1.504 118.689 120.200 -0.012 0.000 2.072 59 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 59 E C 1.836 178.313 176.600 -0.205 0.000 0.982 59 E CA 1.319 57.622 56.400 -0.161 0.000 0.803 59 E CB -0.053 29.459 29.700 -0.313 0.000 0.755 59 E HN 0.509 nan 8.360 nan 0.000 0.453 60 Y N 0.449 120.756 120.300 0.012 0.000 2.397 60 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 60 Y C 2.179 178.098 175.900 0.031 0.000 1.115 60 Y CA 0.260 58.374 58.100 0.024 0.000 1.208 60 Y CB 0.004 38.475 38.460 0.018 0.000 1.046 60 Y HN -0.049 nan 8.280 nan 0.000 0.552 61 L N -0.403 120.941 121.223 0.201 0.000 1.961 61 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 61 L C 2.126 179.035 176.870 0.066 0.000 1.075 61 L CA 1.429 56.377 54.840 0.180 0.000 0.749 61 L CB -0.837 41.350 42.059 0.213 0.000 0.890 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 L N -0.256 120.995 121.223 0.046 0.000 2.349 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 62 L C 2.411 179.232 176.870 -0.081 0.000 1.130 62 L CA 1.038 55.864 54.840 -0.024 0.000 0.791 62 L CB -0.826 41.231 42.059 -0.004 0.000 0.918 62 L HN 0.369 nan 8.230 nan 0.000 0.444 63 G N -0.965 107.804 108.800 -0.053 0.000 2.453 63 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 63 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 63 G C 1.179 176.031 174.900 -0.079 0.000 1.147 63 G CA 0.593 45.658 45.100 -0.058 0.000 0.802 63 G HN 0.342 nan 8.290 nan 0.000 0.535 64 D N 0.342 120.691 120.400 -0.085 0.000 2.317 64 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 64 D C 2.450 178.500 176.300 -0.415 0.000 0.966 64 D CA 0.970 54.895 54.000 -0.124 0.000 0.876 64 D CB -0.030 40.781 40.800 0.017 0.000 0.927 64 D HN 0.219 nan 8.370 nan 0.000 0.519 65 A N -0.321 122.131 122.820 -0.614 0.000 1.984 65 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 65 A C 2.197 179.579 177.584 -0.336 0.000 1.173 65 A CA 0.281 51.820 52.037 -0.831 0.000 0.673 65 A CB -0.433 18.143 19.000 -0.708 0.000 0.830 65 A HN 0.287 nan 8.150 nan 0.000 0.453 66 L N -0.509 120.586 121.223 -0.213 0.000 2.005 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 66 L C 2.889 179.702 176.870 -0.095 0.000 1.072 66 L CA 1.537 56.307 54.840 -0.117 0.000 0.744 66 L CB -0.589 41.420 42.059 -0.085 0.000 0.895 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 S N -0.007 115.638 115.700 -0.092 0.000 2.368 67 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 67 S C 1.508 176.078 174.600 -0.050 0.000 1.044 67 S CA 1.549 59.714 58.200 -0.059 0.000 1.062 67 S CB -0.271 62.903 63.200 -0.043 0.000 0.931 67 S HN 0.344 nan 8.310 nan 0.000 0.440 68 K N 1.243 121.603 120.400 -0.067 0.000 2.706 68 K HA 0.196 4.516 4.320 -0.000 0.000 0.217 68 K C 0.774 177.361 176.600 -0.021 0.000 1.019 68 K CA 0.243 56.513 56.287 -0.028 0.000 1.181 68 K CB -0.428 32.074 32.500 0.004 0.000 0.940 68 K HN 0.419 nan 8.250 nan 0.000 0.491 69 G N 1.638 110.417 108.800 -0.035 0.000 2.395 69 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 69 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 69 G C 0.069 174.964 174.900 -0.008 0.000 0.953 69 G CA 0.337 45.424 45.100 -0.021 0.000 1.207 69 G HN 0.473 nan 8.290 nan 0.000 0.503 70 A N 0.185 122.991 122.820 -0.023 0.000 2.279 70 A HA 0.736 5.056 4.320 -0.000 0.000 0.303 70 A C 1.010 178.601 177.584 0.012 0.000 1.108 70 A CA 0.265 52.312 52.037 0.016 0.000 0.830 70 A CB 0.728 19.744 19.000 0.026 0.000 1.106 70 A HN 0.880 nan 8.150 nan 0.000 0.493 71 D N -0.412 120.008 120.400 0.032 0.000 2.594 71 D HA 0.194 4.834 4.640 -0.000 0.000 0.256 71 D C -0.627 175.693 176.300 0.033 0.000 1.393 71 D CA 0.145 54.158 54.000 0.023 0.000 0.797 71 D CB 0.342 41.153 40.800 0.018 0.000 1.110 71 D HN 0.701 nan 8.370 nan 0.000 0.495 72 V N 0.570 120.516 119.914 0.053 0.000 2.781 72 V HA 0.283 4.403 4.120 -0.000 0.000 0.289 72 V C -1.675 174.474 176.094 0.092 0.000 1.275 72 V CA -0.626 61.709 62.300 0.059 0.000 0.936 72 V CB 1.600 33.453 31.823 0.051 0.000 1.074 72 V HN -0.020 nan 8.190 nan 0.000 0.444 73 V N 7.870 127.836 119.914 0.087 0.000 2.465 73 V HA 0.591 4.711 4.120 -0.000 0.000 0.279 73 V C 0.166 176.309 176.094 0.082 0.000 1.045 73 V CA -0.326 62.047 62.300 0.122 0.000 0.938 73 V CB 1.550 33.442 31.823 0.115 0.000 0.986 73 V HN 0.724 nan 8.190 nan 0.000 0.467 74 I N 3.715 124.332 120.570 0.077 0.000 2.436 74 I HA 0.585 4.755 4.170 -0.000 0.000 0.289 74 I C -0.078 176.056 176.117 0.028 0.000 1.010 74 I CA -0.014 61.313 61.300 0.046 0.000 1.098 74 I CB 2.221 40.243 38.000 0.037 0.000 1.266 74 I HN 0.727 nan 8.210 nan 0.000 0.434 75 T N 5.238 119.805 114.554 0.022 0.000 2.841 75 T HA 0.764 5.114 4.350 -0.000 0.000 0.296 75 T C -1.083 173.641 174.700 0.040 0.000 1.166 75 T CA -0.463 61.641 62.100 0.007 0.000 1.007 75 T CB 1.853 70.653 68.868 -0.113 0.000 1.253 75 T HN 0.440 nan 8.240 nan 0.000 0.511 76 V N -0.827 119.134 119.914 0.079 0.000 3.164 76 V HA 1.112 5.232 4.120 -0.000 0.000 0.313 76 V C 0.180 176.411 176.094 0.230 0.000 1.188 76 V CA 0.052 62.443 62.300 0.150 0.000 1.058 76 V CB 1.092 33.020 31.823 0.175 0.000 1.110 76 V HN 1.689 nan 8.190 nan 0.000 0.453 77 G N -0.790 108.213 108.800 0.338 0.000 2.368 77 G HA2 0.612 4.572 3.960 -0.000 0.000 0.302 77 G HA3 0.612 4.572 3.960 -0.000 0.000 0.302 77 G C -0.439 174.658 174.900 0.328 0.000 1.329 77 G CA -0.116 45.296 45.100 0.519 0.000 0.935 77 G HN 2.023 nan 8.290 nan 0.000 0.590 78 A N -0.617 122.445 122.820 0.404 0.000 2.425 78 A HA 0.566 4.886 4.320 -0.000 0.000 0.242 78 A C 1.806 179.334 177.584 -0.094 0.000 1.077 78 A CA 0.601 52.608 52.037 -0.049 0.000 0.781 78 A CB 0.873 19.706 19.000 -0.278 0.000 1.020 78 A HN 1.787 nan 8.150 nan 0.000 0.494 79 V N 1.926 121.767 119.914 -0.122 0.000 2.546 79 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 79 V C 2.029 178.195 176.094 0.120 0.000 1.076 79 V CA 2.551 64.857 62.300 0.011 0.000 1.087 79 V CB -1.141 30.635 31.823 -0.078 0.000 0.674 79 V HN 1.062 nan 8.190 nan 0.000 0.470 80 H N -2.128 117.025 119.070 0.138 0.000 2.551 80 H HA 0.227 4.783 4.556 -0.000 0.000 0.271 80 H C 1.374 176.815 175.328 0.189 0.000 0.984 80 H CA 0.449 56.528 56.048 0.053 0.000 1.164 80 H CB 0.040 29.646 29.762 -0.261 0.000 1.437 80 H HN 0.381 nan 8.280 nan 0.000 0.550 81 S N 1.175 117.084 115.700 0.347 0.000 2.643 81 S HA -0.138 4.332 4.470 -0.000 0.000 0.310 81 S C 0.671 175.512 174.600 0.402 0.000 1.253 81 S CA 0.238 58.696 58.200 0.430 0.000 1.047 81 S CB 0.148 63.538 63.200 0.316 0.000 0.767 81 S HN 0.676 nan 8.310 nan 0.000 0.498 82 N N 2.102 121.044 118.700 0.403 0.000 2.409 82 N HA 0.053 4.793 4.740 -0.000 0.000 0.174 82 N C 1.634 177.340 175.510 0.326 0.000 1.037 82 N CA 0.543 53.801 53.050 0.345 0.000 0.898 82 N CB -0.197 38.458 38.487 0.280 0.000 1.010 82 N HN 0.830 nan 8.380 nan 0.000 0.445 83 H N 0.669 119.844 119.070 0.175 0.000 2.326 83 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 83 H C 1.915 177.328 175.328 0.140 0.000 1.081 83 H CA 1.283 57.401 56.048 0.118 0.000 1.334 83 H CB 0.114 29.919 29.762 0.072 0.000 1.385 83 H HN 0.235 nan 8.280 nan 0.000 0.504 84 A N 0.755 123.559 122.820 -0.027 0.000 1.940 84 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 84 A C 2.228 179.851 177.584 0.065 0.000 1.176 84 A CA 1.521 53.513 52.037 -0.075 0.000 0.631 84 A CB -1.023 18.021 19.000 0.074 0.000 0.814 84 A HN 0.605 nan 8.150 nan 0.000 0.446 85 F N -0.120 119.861 119.950 0.052 0.000 2.118 85 F HA -0.016 4.511 4.527 -0.000 0.000 0.293 85 F C 2.235 178.067 175.800 0.054 0.000 1.102 85 F CA 1.577 59.613 58.000 0.061 0.000 1.247 85 F CB -0.592 38.465 39.000 0.096 0.000 1.017 85 F HN -0.008 nan 8.300 nan 0.000 0.475 86 V N 0.202 120.074 119.914 -0.070 0.000 2.392 86 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 86 V C 2.304 178.316 176.094 -0.136 0.000 1.059 86 V CA 2.530 64.734 62.300 -0.160 0.000 1.051 86 V CB -0.781 31.098 31.823 0.094 0.000 0.658 86 V HN 0.520 nan 8.190 nan 0.000 0.455 87 T N -0.332 114.185 114.554 -0.060 0.000 2.737 87 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 87 T C 1.799 176.449 174.700 -0.085 0.000 1.038 87 T CA 1.483 63.562 62.100 -0.036 0.000 1.144 87 T CB -0.621 68.190 68.868 -0.095 0.000 0.866 87 T HN 0.618 nan 8.240 nan 0.000 0.434 88 G N 1.208 109.930 108.800 -0.129 0.000 2.418 88 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 88 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 88 G C 1.541 176.341 174.900 -0.167 0.000 1.158 88 G CA 0.697 45.728 45.100 -0.115 0.000 0.771 88 G HN 0.384 nan 8.290 nan 0.000 0.545 89 L N 1.353 122.379 121.223 -0.329 0.000 1.994 89 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 89 L C 3.154 179.920 176.870 -0.173 0.000 1.071 89 L CA 2.351 56.998 54.840 -0.322 0.000 0.745 89 L CB -0.736 40.970 42.059 -0.589 0.000 0.892 89 L HN 0.236 nan 8.230 nan 0.000 0.431 90 A N -0.517 122.213 122.820 -0.151 0.000 1.908 90 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 90 A C 2.422 179.975 177.584 -0.053 0.000 1.181 90 A CA 2.133 54.124 52.037 -0.077 0.000 0.627 90 A CB -1.325 17.647 19.000 -0.047 0.000 0.818 90 A HN 0.633 nan 8.150 nan 0.000 0.445 91 A N 0.141 122.932 122.820 -0.048 0.000 1.848 91 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 91 A C 2.055 179.621 177.584 -0.030 0.000 1.220 91 A CA 2.224 54.246 52.037 -0.025 0.000 0.645 91 A CB -0.837 18.155 19.000 -0.013 0.000 0.842 91 A HN 0.543 nan 8.150 nan 0.000 0.451 92 K N -0.410 119.967 120.400 -0.039 0.000 2.144 92 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 92 K C 2.237 178.820 176.600 -0.029 0.000 1.047 92 K CA 1.967 58.235 56.287 -0.032 0.000 0.927 92 K CB -0.257 32.220 32.500 -0.038 0.000 0.716 92 K HN 0.609 nan 8.250 nan 0.000 0.454 93 K N 1.478 121.856 120.400 -0.037 0.000 2.009 93 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 93 K C 2.018 178.604 176.600 -0.023 0.000 1.049 93 K CA 1.401 57.671 56.287 -0.029 0.000 0.929 93 K CB -0.155 32.326 32.500 -0.032 0.000 0.714 93 K HN 0.108 nan 8.250 nan 0.000 0.440 94 L N -0.392 120.816 121.223 -0.025 0.000 2.353 94 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 94 L C 1.304 178.163 176.870 -0.020 0.000 1.133 94 L CA 0.988 55.814 54.840 -0.023 0.000 0.798 94 L CB -0.230 41.812 42.059 -0.027 0.000 0.922 94 L HN 0.754 nan 8.230 nan 0.000 0.445 95 G N -0.304 108.485 108.800 -0.018 0.000 2.138 95 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 95 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 95 G C 0.015 174.909 174.900 -0.009 0.000 0.998 95 G CA -0.432 44.660 45.100 -0.013 0.000 0.668 95 G HN 0.165 nan 8.290 nan 0.000 0.516 96 L N 0.413 121.631 121.223 -0.008 0.000 2.360 96 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 96 L C 0.155 177.027 176.870 0.004 0.000 1.057 96 L CA -1.258 53.582 54.840 0.001 0.000 0.803 96 L CB 0.719 42.781 42.059 0.005 0.000 1.207 96 L HN -0.075 nan 8.230 nan 0.000 0.445 97 D N 0.519 120.926 120.400 0.013 0.000 2.377 97 D HA 0.631 5.271 4.640 -0.000 0.000 0.245 97 D C -0.299 176.012 176.300 0.019 0.000 1.196 97 D CA -0.040 53.968 54.000 0.013 0.000 0.962 97 D CB 1.363 42.173 40.800 0.018 0.000 1.127 97 D HN 0.652 nan 8.370 nan 0.000 0.471 98 A N 0.125 122.955 122.820 0.016 0.000 2.549 98 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 98 A C -1.276 176.323 177.584 0.025 0.000 1.061 98 A CA -0.637 51.411 52.037 0.020 0.000 0.690 98 A CB 1.151 20.152 19.000 0.001 0.000 1.287 98 A HN 0.441 nan 8.150 nan 0.000 0.402 99 I N 1.707 122.299 120.570 0.036 0.000 2.548 99 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 99 I C -1.508 174.644 176.117 0.058 0.000 1.103 99 I CA -0.563 60.766 61.300 0.048 0.000 1.049 99 I CB 1.918 39.954 38.000 0.060 0.000 1.232 99 I HN 0.369 nan 8.210 nan 0.000 0.429 100 L N 7.129 128.393 121.223 0.068 0.000 2.255 100 L HA 0.303 4.642 4.340 -0.000 0.000 0.289 100 L C 0.227 177.175 176.870 0.130 0.000 1.046 100 L CA -0.280 54.612 54.840 0.086 0.000 0.816 100 L CB 1.322 43.439 42.059 0.097 0.000 1.197 100 L HN 0.325 nan 8.230 nan 0.000 0.427 101 V N 5.796 125.790 119.914 0.134 0.000 2.071 101 V HA 0.188 4.308 4.120 -0.000 0.000 0.254 101 V C 0.619 176.822 176.094 0.182 0.000 1.456 101 V CA -0.285 62.126 62.300 0.185 0.000 1.383 101 V CB -0.843 31.067 31.823 0.145 0.000 1.433 101 V HN 0.487 nan 8.190 nan 0.000 0.499 102 L N 2.865 124.200 121.223 0.186 0.000 2.439 102 L HA 0.634 4.974 4.340 -0.000 0.000 0.261 102 L C 0.363 177.296 176.870 0.105 0.000 1.153 102 L CA -0.482 54.449 54.840 0.151 0.000 0.808 102 L CB 0.672 42.840 42.059 0.181 0.000 1.126 102 L HN 0.480 nan 8.230 nan 0.000 0.460 103 R N 0.312 120.819 120.500 0.011 0.000 2.744 103 R HA 0.760 5.100 4.340 -0.000 0.000 0.279 103 R C -0.373 175.872 176.300 -0.092 0.000 0.977 103 R CA 0.366 56.437 56.100 -0.048 0.000 0.906 103 R CB 2.059 32.274 30.300 -0.142 0.000 1.197 103 R HN 0.862 nan 8.270 nan 0.000 0.463 104 G N 2.074 110.828 108.800 -0.077 0.000 2.396 104 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.254 104 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.254 104 G C -1.413 173.432 174.900 -0.092 0.000 1.248 104 G CA -0.542 44.515 45.100 -0.072 0.000 1.033 104 G HN 0.696 nan 8.290 nan 0.000 0.502 105 K N 0.666 121.028 120.400 -0.063 0.000 2.550 105 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 105 K C 0.945 177.430 176.600 -0.192 0.000 0.987 105 K CA 1.037 57.276 56.287 -0.080 0.000 1.048 105 K CB 0.335 32.826 32.500 -0.014 0.000 0.879 105 K HN 0.510 nan 8.250 nan 0.000 0.491 106 E N 3.503 123.561 120.200 -0.236 0.000 2.338 106 E HA -0.007 4.343 4.350 -0.000 0.000 0.231 106 E C -0.744 175.623 176.600 -0.388 0.000 1.231 106 E CA -0.084 56.046 56.400 -0.451 0.000 1.490 106 E CB 0.105 29.619 29.700 -0.310 0.000 1.360 106 E HN 0.549 nan 8.360 nan 0.000 0.435 107 E N 0.503 120.544 120.200 -0.265 0.000 2.413 107 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 107 E C -0.349 176.213 176.600 -0.063 0.000 1.015 107 E CA -0.027 56.281 56.400 -0.153 0.000 0.916 107 E CB 0.858 30.461 29.700 -0.161 0.000 0.947 107 E HN 0.109 nan 8.360 nan 0.000 0.440 108 L N 4.738 125.967 121.223 0.010 0.000 2.449 108 L HA 0.187 4.527 4.340 -0.000 0.000 0.255 108 L C -0.726 176.140 176.870 -0.006 0.000 1.167 108 L CA 0.469 55.380 54.840 0.119 0.000 1.090 108 L CB -0.765 41.348 42.059 0.090 0.000 1.385 108 L HN 0.463 nan 8.230 nan 0.000 0.411 109 K N 0.974 121.348 120.400 -0.043 0.000 2.685 109 K HA 0.793 5.113 4.320 -0.000 0.000 0.290 109 K C 0.026 176.555 176.600 -0.118 0.000 1.018 109 K CA -0.560 55.631 56.287 -0.160 0.000 0.860 109 K CB 0.299 32.607 32.500 -0.321 0.000 1.498 109 K HN 0.328 nan 8.250 nan 0.000 0.390 110 G N 1.516 110.302 108.800 -0.023 0.000 2.514 110 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 110 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 110 G C 0.064 175.061 174.900 0.162 0.000 1.150 110 G CA 0.380 45.647 45.100 0.278 0.000 0.959 110 G HN 0.657 nan 8.290 nan 0.000 0.556 111 N N -0.719 118.129 118.700 0.246 0.000 2.409 111 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 111 N C 1.798 177.373 175.510 0.107 0.000 1.032 111 N CA 1.483 54.563 53.050 0.050 0.000 0.898 111 N CB -0.212 38.369 38.487 0.157 0.000 0.971 111 N HN 0.509 nan 8.380 nan 0.000 0.441 112 Y N 1.815 122.177 120.300 0.105 0.000 2.181 112 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 112 Y C 2.296 178.208 175.900 0.021 0.000 1.146 112 Y CA 1.057 59.206 58.100 0.082 0.000 1.164 112 Y CB -0.471 38.047 38.460 0.095 0.000 0.982 112 Y HN -0.021 nan 8.280 nan 0.000 0.515 113 L N -0.560 120.708 121.223 0.076 0.000 1.970 113 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 113 L C 2.364 179.163 176.870 -0.117 0.000 1.071 113 L CA 1.881 56.695 54.840 -0.043 0.000 0.751 113 L CB -0.677 41.349 42.059 -0.055 0.000 0.889 113 L HN 0.326 nan 8.230 nan 0.000 0.432 114 L N -0.442 120.658 121.223 -0.204 0.000 2.043 114 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 114 L C 2.310 179.160 176.870 -0.033 0.000 1.075 114 L CA 1.514 56.157 54.840 -0.328 0.000 0.752 114 L CB -0.901 40.529 42.059 -1.048 0.000 0.891 114 L HN 0.412 nan 8.230 nan 0.000 0.432 115 D N 0.277 120.699 120.400 0.036 0.000 2.119 115 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 115 D C 2.044 178.357 176.300 0.021 0.000 0.987 115 D CA 1.126 55.228 54.000 0.170 0.000 0.858 115 D CB -0.320 40.497 40.800 0.028 0.000 1.008 115 D HN 0.137 nan 8.370 nan 0.000 0.450 116 K N 0.794 121.111 120.400 -0.138 0.000 2.117 116 K HA -0.202 4.118 4.320 -0.000 0.000 0.215 116 K C 2.384 178.949 176.600 -0.058 0.000 1.053 116 K CA 0.847 57.050 56.287 -0.139 0.000 0.935 116 K CB -1.064 31.307 32.500 -0.215 0.000 0.719 116 K HN 0.374 nan 8.250 nan 0.000 0.460 117 I N 0.738 121.283 120.570 -0.042 0.000 2.151 117 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 117 I C 2.123 178.249 176.117 0.016 0.000 1.080 117 I CA 1.224 62.514 61.300 -0.017 0.000 1.339 117 I CB -0.265 37.721 38.000 -0.024 0.000 1.039 117 I HN 0.143 nan 8.210 nan 0.000 0.409 118 M N 0.035 119.671 119.600 0.061 0.000 2.618 118 M HA 0.134 4.613 4.480 -0.000 0.000 0.240 118 M C 1.437 177.757 176.300 0.033 0.000 1.123 118 M CA 0.713 56.055 55.300 0.071 0.000 1.060 118 M CB -0.965 31.721 32.600 0.144 0.000 1.535 118 M HN 0.456 nan 8.290 nan 0.000 0.507 119 G N 1.861 110.669 108.800 0.012 0.000 2.160 119 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 119 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 119 G C 0.094 174.991 174.900 -0.006 0.000 1.022 119 G CA -0.206 44.890 45.100 -0.006 0.000 0.741 119 G HN 0.479 nan 8.290 nan 0.000 0.508 120 I N 0.561 121.133 120.570 0.003 0.000 2.474 120 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 120 I C 0.967 177.075 176.117 -0.015 0.000 1.048 120 I CA -0.368 60.934 61.300 0.002 0.000 1.383 120 I CB 1.142 39.159 38.000 0.029 0.000 1.412 120 I HN 0.255 nan 8.210 nan 0.000 0.531 121 E N 4.698 124.896 120.200 -0.004 0.000 2.338 121 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 121 E C -0.982 175.625 176.600 0.012 0.000 1.029 121 E CA -0.073 56.326 56.400 -0.002 0.000 0.872 121 E CB 0.972 30.679 29.700 0.011 0.000 1.015 121 E HN 0.546 nan 8.360 nan 0.000 0.417 122 T N 4.119 118.679 114.554 0.010 0.000 2.906 122 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 122 T C -0.717 174.029 174.700 0.077 0.000 1.075 122 T CA -0.749 61.388 62.100 0.062 0.000 1.005 122 T CB 1.100 70.007 68.868 0.066 0.000 1.136 122 T HN 0.414 nan 8.240 nan 0.000 0.498 123 R N 1.722 122.286 120.500 0.106 0.000 2.721 123 R HA 0.389 4.728 4.340 -0.000 0.000 0.272 123 R C -1.108 175.193 176.300 0.001 0.000 1.721 123 R CA -0.457 55.660 56.100 0.029 0.000 1.325 123 R CB 1.178 31.527 30.300 0.083 0.000 1.271 123 R HN 0.348 nan 8.270 nan 0.000 0.556 124 V N 3.705 123.594 119.914 -0.041 0.000 2.529 124 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 124 V C -0.076 175.859 176.094 -0.265 0.000 1.028 124 V CA 0.520 62.782 62.300 -0.064 0.000 1.074 124 V CB -0.210 31.567 31.823 -0.078 0.000 0.958 124 V HN 0.440 nan 8.190 nan 0.000 0.481 125 Y N 1.737 121.974 120.300 -0.105 0.000 2.675 125 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 125 Y C 0.533 176.359 175.900 -0.123 0.000 1.092 125 Y CA -1.044 56.956 58.100 -0.167 0.000 1.190 125 Y CB 1.484 39.768 38.460 -0.294 0.000 1.350 125 Y HN 0.564 nan 8.280 nan 0.000 0.525 126 D N 0.901 121.351 120.400 0.083 0.000 2.613 126 D HA 0.412 5.052 4.640 -0.000 0.000 0.312 126 D C -1.616 174.730 176.300 0.076 0.000 1.202 126 D CA -0.070 53.953 54.000 0.038 0.000 0.825 126 D CB 0.047 40.851 40.800 0.007 0.000 1.113 126 D HN 0.592 nan 8.370 nan 0.000 0.502 127 A N 3.620 126.497 122.820 0.095 0.000 2.311 127 A HA 0.441 4.761 4.320 -0.000 0.000 0.306 127 A C 0.239 177.861 177.584 0.063 0.000 1.189 127 A CA -0.745 51.381 52.037 0.148 0.000 0.791 127 A CB 0.876 20.085 19.000 0.349 0.000 1.172 127 A HN 0.341 nan 8.150 nan 0.000 0.481 128 K N 2.833 123.262 120.400 0.049 0.000 2.396 128 K HA -0.203 4.117 4.320 -0.000 0.000 0.244 128 K C -0.592 175.993 176.600 -0.024 0.000 1.058 128 K CA 0.873 57.172 56.287 0.019 0.000 1.122 128 K CB -0.069 32.448 32.500 0.028 0.000 0.715 128 K HN 0.698 nan 8.250 nan 0.000 0.445 129 D N 2.476 122.855 120.400 -0.035 0.000 2.848 129 D HA -0.017 4.623 4.640 -0.000 0.000 0.232 129 D C -0.253 176.033 176.300 -0.023 0.000 1.107 129 D CA 0.499 54.437 54.000 -0.104 0.000 1.020 129 D CB -0.202 40.577 40.800 -0.035 0.000 1.148 129 D HN 0.571 nan 8.370 nan 0.000 0.453 130 S N 0.151 115.863 115.700 0.020 0.000 2.794 130 S HA 0.103 4.573 4.470 -0.000 0.000 0.244 130 S C 0.584 175.330 174.600 0.243 0.000 1.045 130 S CA -0.658 57.644 58.200 0.169 0.000 1.114 130 S CB -0.731 62.526 63.200 0.094 0.000 1.085 130 S HN 0.150 nan 8.310 nan 0.000 0.488 131 F N 1.796 121.742 119.950 -0.006 0.000 3.003 131 F HA -0.235 4.292 4.527 -0.000 0.000 0.252 131 F C 1.208 177.012 175.800 0.007 0.000 0.979 131 F CA 0.874 58.879 58.000 0.008 0.000 0.836 131 F CB -2.063 36.931 39.000 -0.011 0.000 0.797 131 F HN 0.511 nan 8.300 nan 0.000 0.714 132 E N -0.165 120.098 120.200 0.105 0.000 2.381 132 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 132 E C 1.041 177.636 176.600 -0.008 0.000 1.204 132 E CA -0.125 56.291 56.400 0.027 0.000 0.998 132 E CB -0.170 29.524 29.700 -0.010 0.000 1.080 132 E HN 0.320 nan 8.360 nan 0.000 0.481 133 L N 0.078 121.353 121.223 0.087 0.000 2.645 133 L HA 0.054 4.394 4.340 -0.000 0.000 0.234 133 L C 1.479 178.391 176.870 0.070 0.000 1.165 133 L CA 0.528 55.465 54.840 0.163 0.000 0.944 133 L CB -0.226 41.914 42.059 0.137 0.000 1.149 133 L HN 0.224 nan 8.230 nan 0.000 0.446 134 M N 0.078 119.681 119.600 0.005 0.000 2.334 134 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 134 M C 2.151 178.405 176.300 -0.078 0.000 1.082 134 M CA 1.323 56.615 55.300 -0.012 0.000 1.141 134 M CB -0.238 32.358 32.600 -0.007 0.000 1.380 134 M HN 0.304 nan 8.290 nan 0.000 0.440 135 K N -1.448 118.840 120.400 -0.186 0.000 2.217 135 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 135 K C 1.317 177.760 176.600 -0.260 0.000 1.051 135 K CA 1.399 57.532 56.287 -0.257 0.000 0.952 135 K CB -0.371 31.895 32.500 -0.390 0.000 0.736 135 K HN 0.251 nan 8.250 nan 0.000 0.453 136 Y N 0.802 121.003 120.300 -0.165 0.000 2.286 136 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 136 Y C 2.584 178.389 175.900 -0.159 0.000 1.124 136 Y CA 0.699 58.645 58.100 -0.258 0.000 1.178 136 Y CB -0.479 37.634 38.460 -0.579 0.000 1.010 136 Y HN 0.211 nan 8.280 nan 0.000 0.536 137 A N 0.072 122.921 122.820 0.048 0.000 1.969 137 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 137 A C 2.096 179.695 177.584 0.024 0.000 1.169 137 A CA 1.418 53.480 52.037 0.043 0.000 0.635 137 A CB -0.313 18.709 19.000 0.035 0.000 0.810 137 A HN 0.326 nan 8.150 nan 0.000 0.445 138 E N 0.188 120.386 120.200 -0.002 0.000 2.106 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 138 E C 1.838 178.441 176.600 0.006 0.000 0.984 138 E CA 1.238 57.630 56.400 -0.012 0.000 0.806 138 E CB -0.291 29.387 29.700 -0.037 0.000 0.750 138 E HN 0.768 nan 8.360 nan 0.000 0.458 139 E N 0.799 121.009 120.200 0.016 0.000 2.031 139 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 139 E C 2.271 178.905 176.600 0.057 0.000 0.994 139 E CA 0.748 57.171 56.400 0.039 0.000 0.800 139 E CB -0.151 29.593 29.700 0.074 0.000 0.752 139 E HN 0.189 nan 8.360 nan 0.000 0.447 140 I N 0.967 121.581 120.570 0.075 0.000 2.248 140 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 140 I C 2.417 178.568 176.117 0.058 0.000 1.107 140 I CA 1.056 62.404 61.300 0.080 0.000 1.373 140 I CB -0.249 37.810 38.000 0.098 0.000 1.055 140 I HN 0.130 nan 8.210 nan 0.000 0.418 141 A N 0.106 122.952 122.820 0.044 0.000 1.855 141 A HA -0.190 4.130 4.320 -0.000 0.000 0.213 141 A C 2.184 179.787 177.584 0.032 0.000 1.195 141 A CA 1.376 53.434 52.037 0.036 0.000 0.610 141 A CB -0.559 18.455 19.000 0.024 0.000 0.837 141 A HN 0.294 nan 8.150 nan 0.000 0.444 142 E N 0.096 120.311 120.200 0.025 0.000 2.114 142 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 142 E C 1.909 178.524 176.600 0.026 0.000 1.008 142 E CA 1.942 58.355 56.400 0.021 0.000 0.810 142 E CB -0.169 29.541 29.700 0.015 0.000 0.739 142 E HN 0.660 nan 8.360 nan 0.000 0.456 143 E N -0.092 120.128 120.200 0.033 0.000 2.015 143 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 143 E C 1.989 178.609 176.600 0.033 0.000 0.991 143 E CA 1.166 57.587 56.400 0.034 0.000 0.802 143 E CB -0.837 28.889 29.700 0.043 0.000 0.759 143 E HN 0.286 nan 8.360 nan 0.000 0.447 144 L N 1.055 122.300 121.223 0.038 0.000 2.151 144 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 144 L C 2.223 179.113 176.870 0.033 0.000 1.084 144 L CA 2.057 56.919 54.840 0.037 0.000 0.764 144 L CB -0.423 41.661 42.059 0.042 0.000 0.891 144 L HN 0.149 nan 8.230 nan 0.000 0.435 145 K N -0.769 119.650 120.400 0.032 0.000 2.097 145 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 145 K C 1.693 178.308 176.600 0.025 0.000 1.049 145 K CA 1.126 57.431 56.287 0.029 0.000 0.933 145 K CB -0.050 32.467 32.500 0.027 0.000 0.717 145 K HN 0.297 nan 8.250 nan 0.000 0.442 146 R N 0.906 121.421 120.500 0.024 0.000 2.389 146 R HA -0.071 4.269 4.340 -0.000 0.000 0.210 146 R C -0.213 176.099 176.300 0.020 0.000 1.157 146 R CA 0.650 56.762 56.100 0.020 0.000 1.169 146 R CB -0.088 30.224 30.300 0.020 0.000 1.004 146 R HN 0.246 nan 8.270 nan 0.000 0.482 147 E N -1.416 118.796 120.200 0.021 0.000 3.586 147 E HA 0.162 4.512 4.350 -0.000 0.000 0.175 147 E C 0.591 177.202 176.600 0.019 0.000 0.980 147 E CA 0.095 56.506 56.400 0.019 0.000 1.391 147 E CB 1.301 31.013 29.700 0.020 0.000 1.101 147 E HN 0.248 nan 8.360 nan 0.000 0.440 148 G N 2.054 110.865 108.800 0.019 0.000 2.693 148 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.240 148 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.240 148 G C 0.590 175.503 174.900 0.023 0.000 1.102 148 G CA 0.356 45.468 45.100 0.019 0.000 0.694 148 G HN 0.307 nan 8.290 nan 0.000 0.531 149 R N 1.373 121.888 120.500 0.024 0.000 2.614 149 R HA 0.060 4.400 4.340 -0.000 0.000 0.335 149 R C -0.004 176.318 176.300 0.036 0.000 0.859 149 R CA 0.720 56.837 56.100 0.029 0.000 1.123 149 R CB 0.004 30.322 30.300 0.030 0.000 0.887 149 R HN 0.436 nan 8.270 nan 0.000 0.407 150 K N 5.743 126.167 120.400 0.039 0.000 2.250 150 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 150 K C -2.016 174.628 176.600 0.073 0.000 1.098 150 K CA -1.469 54.849 56.287 0.052 0.000 0.916 150 K CB 1.168 33.695 32.500 0.046 0.000 1.209 150 K HN 0.360 nan 8.250 nan 0.000 0.461 151 P HA 0.107 nan 4.420 nan 0.000 0.282 151 P C -1.458 175.938 177.300 0.160 0.000 1.259 151 P CA -0.479 62.682 63.100 0.102 0.000 0.826 151 P CB 0.820 32.560 31.700 0.067 0.000 1.064 152 Y N 1.037 121.353 120.300 0.027 0.000 2.386 152 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 152 Y C -1.501 174.421 175.900 0.035 0.000 1.002 152 Y CA -0.850 57.268 58.100 0.030 0.000 1.068 152 Y CB 1.514 39.992 38.460 0.030 0.000 1.203 152 Y HN 0.068 nan 8.280 nan 0.000 0.443 153 V N 7.628 127.250 119.914 -0.485 0.000 2.427 153 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 153 V C -0.095 175.733 176.094 -0.444 0.000 1.034 153 V CA -0.701 61.400 62.300 -0.332 0.000 0.893 153 V CB 1.450 33.168 31.823 -0.175 0.000 0.982 153 V HN 0.662 nan 8.190 nan 0.000 0.452 154 I N 6.357 126.821 120.570 -0.178 0.000 2.354 154 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 154 I C -2.260 173.877 176.117 0.033 0.000 0.989 154 I CA -2.007 59.262 61.300 -0.052 0.000 1.188 154 I CB 2.027 40.106 38.000 0.132 0.000 1.342 154 I HN 0.425 nan 8.210 nan 0.000 0.457 155 P HA 0.107 nan 4.420 nan 0.000 0.272 155 P C -2.553 174.795 177.300 0.080 0.000 1.248 155 P CA -0.979 62.131 63.100 0.017 0.000 0.799 155 P CB -0.361 31.322 31.700 -0.028 0.000 0.997 156 P HA 0.071 nan 4.420 nan 0.000 0.266 156 P C 0.836 178.089 177.300 -0.077 0.000 1.215 156 P CA 1.341 64.453 63.100 0.020 0.000 0.763 156 P CB -0.268 31.360 31.700 -0.121 0.000 0.806 157 G N 3.489 112.267 108.800 -0.036 0.000 2.184 157 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 157 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 157 G C 0.914 175.361 174.900 -0.756 0.000 0.975 157 G CA 0.448 45.276 45.100 -0.453 0.000 0.642 157 G HN 1.004 nan 8.290 nan 0.000 0.536 158 G N -0.806 107.647 108.800 -0.578 0.000 2.155 158 G HA2 0.117 4.077 3.960 -0.000 0.000 0.257 158 G HA3 0.117 4.077 3.960 -0.000 0.000 0.257 158 G C 1.052 175.858 174.900 -0.157 0.000 0.983 158 G CA 1.218 46.144 45.100 -0.290 0.000 0.676 158 G HN 2.268 nan 8.290 nan 0.000 0.528 159 A N 0.178 122.901 122.820 -0.161 0.000 2.849 159 A HA 0.537 4.857 4.320 -0.000 0.000 0.246 159 A C 1.127 178.663 177.584 -0.081 0.000 1.820 159 A CA 1.411 53.376 52.037 -0.120 0.000 1.512 159 A CB -0.420 18.504 19.000 -0.127 0.000 0.884 159 A HN 1.326 nan 8.150 nan 0.000 0.626 160 S N -0.045 115.619 115.700 -0.060 0.000 2.525 160 S HA 0.453 4.923 4.470 -0.000 0.000 0.278 160 S C -1.421 173.144 174.600 -0.058 0.000 1.234 160 S CA -1.548 56.629 58.200 -0.039 0.000 1.058 160 S CB 0.981 64.183 63.200 0.003 0.000 0.983 160 S HN 0.245 nan 8.310 nan 0.000 0.495 161 P HA -0.147 nan 4.420 nan 0.000 0.217 161 P C 1.253 178.462 177.300 -0.152 0.000 1.151 161 P CA 0.788 63.828 63.100 -0.100 0.000 0.849 161 P CB 0.094 31.745 31.700 -0.083 0.000 0.787 162 I N -0.964 119.537 120.570 -0.114 0.000 2.439 162 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 162 I C 1.923 177.937 176.117 -0.172 0.000 1.139 162 I CA 1.547 62.754 61.300 -0.155 0.000 1.438 162 I CB -0.982 37.017 38.000 -0.003 0.000 1.085 162 I HN -0.139 nan 8.210 nan 0.000 0.427 163 G N -1.749 107.016 108.800 -0.059 0.000 2.985 163 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.209 163 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.209 163 G C 1.452 176.326 174.900 -0.044 0.000 1.165 163 G CA 0.653 45.755 45.100 0.004 0.000 0.776 163 G HN 0.318 nan 8.290 nan 0.000 0.541 164 T N 0.878 115.366 114.554 -0.110 0.000 3.118 164 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 164 T C 2.032 176.651 174.700 -0.135 0.000 1.139 164 T CA 0.182 62.226 62.100 -0.093 0.000 1.085 164 T CB -0.181 68.621 68.868 -0.110 0.000 0.934 164 T HN 0.189 nan 8.240 nan 0.000 0.518 165 L N -0.064 120.985 121.223 -0.290 0.000 2.591 165 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 165 L C 2.621 179.339 176.870 -0.252 0.000 1.133 165 L CA 0.247 54.831 54.840 -0.427 0.000 0.880 165 L CB -0.422 41.103 42.059 -0.890 0.000 1.033 165 L HN 0.265 nan 8.230 nan 0.000 0.450 166 G N -0.461 108.316 108.800 -0.039 0.000 2.402 166 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 166 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 166 G C 1.031 175.839 174.900 -0.153 0.000 1.162 166 G CA 0.446 45.602 45.100 0.093 0.000 0.777 166 G HN 0.323 nan 8.290 nan 0.000 0.539 167 Y N -0.061 120.222 120.300 -0.028 0.000 2.532 167 Y HA 0.335 4.885 4.550 -0.000 0.000 0.283 167 Y C 2.027 177.897 175.900 -0.050 0.000 1.181 167 Y CA -0.339 57.735 58.100 -0.043 0.000 1.256 167 Y CB 0.805 39.226 38.460 -0.065 0.000 1.112 167 Y HN 0.038 nan 8.280 nan 0.000 0.521 168 V N -0.975 118.922 119.914 -0.029 0.000 2.949 168 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 168 V C 2.288 178.361 176.094 -0.034 0.000 1.086 168 V CA 1.070 63.343 62.300 -0.045 0.000 1.097 168 V CB 0.050 31.809 31.823 -0.107 0.000 0.762 168 V HN 0.234 nan 8.190 nan 0.000 0.470 169 R N 0.507 120.989 120.500 -0.030 0.000 2.119 169 R HA -0.003 4.337 4.340 -0.000 0.000 0.222 169 R C 2.271 178.541 176.300 -0.050 0.000 1.088 169 R CA 1.278 57.385 56.100 0.011 0.000 0.984 169 R CB -0.257 30.094 30.300 0.085 0.000 0.884 169 R HN 0.455 nan 8.270 nan 0.000 0.447 170 A N 0.865 123.592 122.820 -0.156 0.000 1.865 170 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 170 A C 2.234 179.778 177.584 -0.068 0.000 1.191 170 A CA 1.938 53.850 52.037 -0.210 0.000 0.623 170 A CB -1.031 17.676 19.000 -0.488 0.000 0.826 170 A HN 0.308 nan 8.150 nan 0.000 0.444 171 V N -1.440 118.463 119.914 -0.017 0.000 2.324 171 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 171 V C 2.391 178.499 176.094 0.023 0.000 1.060 171 V CA 2.327 64.635 62.300 0.013 0.000 1.042 171 V CB -1.913 29.919 31.823 0.015 0.000 0.650 171 V HN 0.460 nan 8.190 nan 0.000 0.450 172 G N -0.378 108.437 108.800 0.025 0.000 2.422 172 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 172 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 172 G C 1.556 176.501 174.900 0.074 0.000 1.146 172 G CA 0.868 46.011 45.100 0.071 0.000 0.769 172 G HN 0.682 nan 8.290 nan 0.000 0.547 173 E N -0.038 120.180 120.200 0.029 0.000 2.106 173 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 173 E C 2.383 178.993 176.600 0.017 0.000 0.984 173 E CA 0.361 56.767 56.400 0.010 0.000 0.806 173 E CB -0.145 29.531 29.700 -0.039 0.000 0.750 173 E HN 0.519 nan 8.360 nan 0.000 0.458 174 I N 1.185 121.767 120.570 0.019 0.000 2.045 174 I HA -0.324 3.846 4.170 -0.000 0.000 0.233 174 I C 2.650 178.820 176.117 0.090 0.000 1.048 174 I CA 1.163 62.491 61.300 0.046 0.000 1.313 174 I CB -0.653 37.372 38.000 0.041 0.000 1.043 174 I HN 0.194 nan 8.210 nan 0.000 0.393 175 A N 0.279 123.163 122.820 0.106 0.000 1.984 175 A HA -0.352 3.968 4.320 -0.000 0.000 0.224 175 A C 2.290 179.933 177.584 0.099 0.000 1.256 175 A CA 3.197 55.311 52.037 0.128 0.000 0.679 175 A CB -1.506 17.599 19.000 0.175 0.000 0.829 175 A HN 0.558 nan 8.150 nan 0.000 0.483 176 T N -0.376 114.224 114.554 0.077 0.000 2.781 176 T HA -0.085 4.265 4.350 -0.000 0.000 0.252 176 T C 2.132 176.849 174.700 0.028 0.000 1.039 176 T CA 1.342 63.465 62.100 0.039 0.000 1.147 176 T CB -0.364 68.518 68.868 0.023 0.000 0.865 176 T HN 0.845 nan 8.240 nan 0.000 0.423 177 Q N 1.325 121.142 119.800 0.030 0.000 2.152 177 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 177 Q C 1.343 177.365 176.000 0.036 0.000 0.985 177 Q CA 1.100 56.918 55.803 0.025 0.000 0.863 177 Q CB -0.394 28.351 28.738 0.011 0.000 0.904 177 Q HN 0.290 nan 8.270 nan 0.000 0.422 178 S N 0.475 116.211 115.700 0.059 0.000 2.562 178 S HA -0.005 4.465 4.470 -0.000 0.000 0.281 178 S C 0.566 175.154 174.600 -0.020 0.000 1.333 178 S CA -0.380 57.856 58.200 0.061 0.000 1.052 178 S CB 0.761 64.067 63.200 0.176 0.000 0.884 178 S HN 0.369 nan 8.310 nan 0.000 0.506 179 E N 2.316 122.472 120.200 -0.074 0.000 2.460 179 E HA 0.141 4.491 4.350 -0.000 0.000 0.200 179 E C 0.018 176.489 176.600 -0.215 0.000 1.011 179 E CA 0.242 56.580 56.400 -0.105 0.000 0.912 179 E CB 0.412 30.070 29.700 -0.068 0.000 0.953 179 E HN 0.421 nan 8.360 nan 0.000 0.494 180 V N 3.164 122.839 119.914 -0.399 0.000 2.713 180 V HA 0.206 4.326 4.120 -0.000 0.000 0.307 180 V C 0.173 175.749 176.094 -0.863 0.000 1.052 180 V CA -0.951 60.924 62.300 -0.707 0.000 0.967 180 V CB 1.723 32.830 31.823 -1.193 0.000 1.019 180 V HN 0.030 nan 8.190 nan 0.000 0.459 181 K N 3.106 123.120 120.400 -0.643 0.000 2.354 181 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 181 K C -1.077 175.273 176.600 -0.416 0.000 1.062 181 K CA -0.206 55.830 56.287 -0.418 0.000 0.971 181 K CB 0.261 32.648 32.500 -0.188 0.000 1.305 181 K HN 0.383 nan 8.250 nan 0.000 0.449 182 F N 1.491 121.438 119.950 -0.005 0.000 2.418 182 F HA 0.120 4.647 4.527 -0.000 0.000 0.341 182 F C 1.327 177.154 175.800 0.044 0.000 1.120 182 F CA -0.293 57.726 58.000 0.033 0.000 1.232 182 F CB 0.736 39.758 39.000 0.036 0.000 1.175 182 F HN 0.430 nan 8.300 nan 0.000 0.569 183 D N 0.014 120.557 120.400 0.239 0.000 2.327 183 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 183 D C 0.243 176.635 176.300 0.152 0.000 0.989 183 D CA 0.721 54.812 54.000 0.151 0.000 0.873 183 D CB 0.377 41.248 40.800 0.119 0.000 0.955 183 D HN 0.432 nan 8.370 nan 0.000 0.515 184 S N -0.335 115.480 115.700 0.191 0.000 2.552 184 S HA 0.554 5.024 4.470 -0.000 0.000 0.272 184 S C -1.249 173.423 174.600 0.121 0.000 1.150 184 S CA -0.949 57.337 58.200 0.143 0.000 0.849 184 S CB 1.559 64.833 63.200 0.124 0.000 1.113 184 S HN 0.004 nan 8.310 nan 0.000 0.458 185 I N 2.195 122.807 120.570 0.070 0.000 2.439 185 I HA 0.449 4.619 4.170 -0.000 0.000 0.285 185 I C -0.994 175.149 176.117 0.043 0.000 1.021 185 I CA -0.978 60.325 61.300 0.005 0.000 1.091 185 I CB 2.030 40.001 38.000 -0.047 0.000 1.242 185 I HN 0.526 nan 8.210 nan 0.000 0.439 186 V N 7.022 126.986 119.914 0.084 0.000 2.472 186 V HA 0.591 4.711 4.120 -0.000 0.000 0.290 186 V C -0.192 175.945 176.094 0.072 0.000 1.037 186 V CA -0.617 61.773 62.300 0.151 0.000 0.908 186 V CB 2.316 34.302 31.823 0.273 0.000 0.985 186 V HN 0.507 nan 8.190 nan 0.000 0.454 187 V N 3.348 123.290 119.914 0.047 0.000 3.120 187 V HA 0.878 4.998 4.120 -0.000 0.000 0.303 187 V C -0.150 175.967 176.094 0.039 0.000 1.238 187 V CA -0.337 61.917 62.300 -0.076 0.000 1.008 187 V CB 2.338 34.043 31.823 -0.196 0.000 1.064 187 V HN 1.191 nan 8.190 nan 0.000 0.434 188 A N 4.006 126.853 122.820 0.045 0.000 2.388 188 A HA 0.786 5.106 4.320 -0.000 0.000 0.257 188 A C 0.416 178.008 177.584 0.013 0.000 1.095 188 A CA 0.255 52.358 52.037 0.110 0.000 0.791 188 A CB 0.812 19.930 19.000 0.197 0.000 1.029 188 A HN 2.074 nan 8.150 nan 0.000 0.489 189 A N 2.825 125.664 122.820 0.032 0.000 2.880 189 A HA 0.549 4.869 4.320 -0.000 0.000 0.328 189 A C 1.099 178.670 177.584 -0.021 0.000 1.440 189 A CA 0.106 52.124 52.037 -0.031 0.000 1.068 189 A CB -0.529 18.441 19.000 -0.050 0.000 1.163 189 A HN 1.266 nan 8.150 nan 0.000 0.510 190 G N 1.093 109.868 108.800 -0.043 0.000 2.670 190 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.215 190 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.215 190 G C 1.770 176.595 174.900 -0.126 0.000 1.359 190 G CA 1.178 46.265 45.100 -0.022 0.000 0.897 190 G HN 1.068 nan 8.290 nan 0.000 0.552 191 S N -0.730 114.861 115.700 -0.182 0.000 2.496 191 S HA 0.349 4.819 4.470 -0.000 0.000 0.224 191 S C 1.804 176.322 174.600 -0.136 0.000 0.996 191 S CA 1.126 59.213 58.200 -0.189 0.000 0.927 191 S CB 0.133 63.204 63.200 -0.215 0.000 0.774 191 S HN 1.897 nan 8.310 nan 0.000 0.524 192 G N 0.024 108.746 108.800 -0.129 0.000 2.141 192 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.231 192 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.231 192 G C 0.859 175.693 174.900 -0.110 0.000 0.984 192 G CA 0.166 45.205 45.100 -0.102 0.000 0.660 192 G HN 0.916 nan 8.290 nan 0.000 0.525 193 G N 0.091 108.810 108.800 -0.136 0.000 2.434 193 G HA2 0.016 3.976 3.960 -0.000 0.000 0.214 193 G HA3 0.016 3.976 3.960 -0.000 0.000 0.214 193 G C 1.686 176.512 174.900 -0.123 0.000 1.202 193 G CA 2.313 47.340 45.100 -0.123 0.000 0.788 193 G HN 0.673 nan 8.290 nan 0.000 0.539 194 T N 1.312 115.746 114.554 -0.199 0.000 2.737 194 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 194 T C 2.228 176.814 174.700 -0.191 0.000 1.040 194 T CA 0.950 62.864 62.100 -0.311 0.000 1.142 194 T CB -0.216 68.301 68.868 -0.584 0.000 0.861 194 T HN 0.101 nan 8.240 nan 0.000 0.456 195 L N 0.332 121.468 121.223 -0.147 0.000 2.093 195 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 195 L C 2.776 179.610 176.870 -0.060 0.000 1.085 195 L CA 1.386 56.173 54.840 -0.088 0.000 0.755 195 L CB -0.601 41.418 42.059 -0.067 0.000 0.904 195 L HN 0.302 nan 8.230 nan 0.000 0.435 196 A N -0.512 122.269 122.820 -0.065 0.000 1.929 196 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 196 A C 2.216 179.772 177.584 -0.047 0.000 1.176 196 A CA 1.405 53.409 52.037 -0.055 0.000 0.628 196 A CB -0.938 18.023 19.000 -0.064 0.000 0.816 196 A HN 0.482 nan 8.150 nan 0.000 0.444 197 G N -0.882 107.899 108.800 -0.031 0.000 2.511 197 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 197 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 197 G C 1.486 176.395 174.900 0.016 0.000 1.133 197 G CA 0.651 45.745 45.100 -0.010 0.000 0.792 197 G HN 0.393 nan 8.290 nan 0.000 0.539 198 L N 0.726 121.962 121.223 0.022 0.000 2.072 198 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 198 L C 2.971 179.842 176.870 0.002 0.000 1.079 198 L CA 1.290 56.146 54.840 0.026 0.000 0.752 198 L CB -0.136 41.924 42.059 0.001 0.000 0.906 198 L HN 0.227 nan 8.230 nan 0.000 0.436 199 S N 0.005 115.698 115.700 -0.012 0.000 2.368 199 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 199 S C 1.855 176.442 174.600 -0.022 0.000 1.029 199 S CA 0.870 59.061 58.200 -0.015 0.000 0.988 199 S CB -0.274 62.913 63.200 -0.022 0.000 0.838 199 S HN 0.342 nan 8.310 nan 0.000 0.462 200 L N 1.333 122.537 121.223 -0.032 0.000 1.976 200 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 200 L C 2.666 179.512 176.870 -0.041 0.000 1.071 200 L CA 1.902 56.716 54.840 -0.044 0.000 0.746 200 L CB -1.354 40.666 42.059 -0.065 0.000 0.890 200 L HN 0.477 nan 8.230 nan 0.000 0.432 201 G N -0.418 108.361 108.800 -0.036 0.000 2.450 201 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 201 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 201 G C 1.583 176.462 174.900 -0.034 0.000 1.130 201 G CA 0.562 45.640 45.100 -0.036 0.000 0.760 201 G HN 0.344 nan 8.290 nan 0.000 0.557 202 L N 0.529 121.743 121.223 -0.016 0.000 2.240 202 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 202 L C 3.042 179.904 176.870 -0.014 0.000 1.106 202 L CA 1.000 55.837 54.840 -0.006 0.000 0.793 202 L CB -0.106 41.961 42.059 0.013 0.000 0.927 202 L HN 0.406 nan 8.230 nan 0.000 0.446 203 S N 0.261 115.949 115.700 -0.020 0.000 2.377 203 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 203 S C 1.970 176.551 174.600 -0.031 0.000 1.030 203 S CA 0.577 58.765 58.200 -0.020 0.000 0.970 203 S CB -0.020 63.167 63.200 -0.021 0.000 0.830 203 S HN 0.274 nan 8.310 nan 0.000 0.473 204 I N 1.393 121.937 120.570 -0.044 0.000 2.142 204 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 204 I C 2.338 178.403 176.117 -0.086 0.000 1.078 204 I CA 1.244 62.510 61.300 -0.057 0.000 1.343 204 I CB -0.394 37.568 38.000 -0.063 0.000 1.046 204 I HN 0.331 nan 8.210 nan 0.000 0.405 205 L N 0.101 121.253 121.223 -0.118 0.000 1.989 205 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 205 L C 1.032 177.856 176.870 -0.076 0.000 1.071 205 L CA 1.134 55.870 54.840 -0.174 0.000 0.749 205 L CB -0.546 41.420 42.059 -0.155 0.000 0.890 205 L HN 0.449 nan 8.230 nan 0.000 0.431 206 N N -0.196 118.481 118.700 -0.038 0.000 2.814 206 N HA -0.141 4.599 4.740 -0.000 0.000 0.247 206 N C -0.154 175.359 175.510 0.006 0.000 1.089 206 N CA 0.447 53.491 53.050 -0.011 0.000 0.682 206 N CB -0.614 37.868 38.487 -0.009 0.000 0.970 206 N HN 0.362 nan 8.380 nan 0.000 0.554 207 E N -0.396 119.812 120.200 0.014 0.000 2.961 207 E HA 0.228 4.578 4.350 -0.000 0.000 0.254 207 E C -0.071 176.547 176.600 0.030 0.000 1.192 207 E CA -0.466 55.950 56.400 0.027 0.000 1.069 207 E CB 0.035 29.759 29.700 0.040 0.000 1.338 207 E HN 0.233 nan 8.360 nan 0.000 0.596 208 D N -0.008 120.414 120.400 0.036 0.000 2.561 208 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 208 D C -0.315 176.017 176.300 0.054 0.000 1.198 208 D CA -0.073 53.950 54.000 0.038 0.000 0.826 208 D CB -0.438 40.381 40.800 0.033 0.000 0.992 208 D HN 0.203 nan 8.370 nan 0.000 0.490 209 I N 0.723 121.330 120.570 0.063 0.000 2.581 209 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 209 I C 0.724 176.882 176.117 0.069 0.000 1.047 209 I CA -0.416 60.935 61.300 0.085 0.000 1.374 209 I CB 0.932 38.995 38.000 0.104 0.000 1.423 209 I HN -0.261 nan 8.210 nan 0.000 0.549 210 R N 5.550 126.098 120.500 0.080 0.000 2.514 210 R HA 0.447 4.787 4.340 -0.000 0.000 0.301 210 R C -2.645 173.696 176.300 0.069 0.000 0.962 210 R CA -1.787 54.355 56.100 0.070 0.000 0.882 210 R CB 1.518 31.868 30.300 0.083 0.000 1.143 210 R HN 0.273 nan 8.270 nan 0.000 0.452 211 P HA 0.182 nan 4.420 nan 0.000 0.292 211 P C -0.875 176.459 177.300 0.058 0.000 1.326 211 P CA -0.440 62.684 63.100 0.040 0.000 0.787 211 P CB 1.236 32.946 31.700 0.017 0.000 0.903 212 V N 4.128 124.091 119.914 0.081 0.000 2.448 212 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 212 V C 0.634 176.799 176.094 0.119 0.000 1.025 212 V CA -0.349 62.030 62.300 0.132 0.000 0.859 212 V CB 1.824 33.769 31.823 0.204 0.000 0.988 212 V HN 0.688 nan 8.190 nan 0.000 0.431 213 G N 5.156 114.019 108.800 0.106 0.000 2.478 213 G HA2 0.644 4.604 3.960 -0.000 0.000 0.317 213 G HA3 0.644 4.604 3.960 -0.000 0.000 0.317 213 G C -0.841 174.149 174.900 0.149 0.000 1.259 213 G CA -0.468 44.684 45.100 0.087 0.000 0.933 213 G HN 0.459 nan 8.290 nan 0.000 0.478 214 I N 2.809 123.492 120.570 0.188 0.000 2.310 214 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 214 I C 1.055 177.252 176.117 0.134 0.000 1.073 214 I CA -1.106 60.353 61.300 0.265 0.000 1.216 214 I CB 0.472 38.669 38.000 0.328 0.000 1.415 214 I HN 0.533 nan 8.210 nan 0.000 0.480 215 A N 5.895 128.688 122.820 -0.044 0.000 2.498 215 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 215 A C 0.880 178.426 177.584 -0.062 0.000 1.068 215 A CA -0.070 51.829 52.037 -0.230 0.000 0.766 215 A CB 0.393 18.872 19.000 -0.868 0.000 1.003 215 A HN 0.733 nan 8.150 nan 0.000 0.497 216 V N 0.728 120.660 119.914 0.031 0.000 3.006 216 V HA 0.674 4.793 4.120 -0.000 0.000 0.357 216 V C 0.493 176.697 176.094 0.184 0.000 1.377 216 V CA 0.672 63.062 62.300 0.149 0.000 1.198 216 V CB -0.828 31.140 31.823 0.241 0.000 1.216 216 V HN 1.459 nan 8.190 nan 0.000 0.520 217 G N 0.256 109.103 108.800 0.078 0.000 3.218 217 G HA2 0.266 4.226 3.960 -0.000 0.000 0.143 217 G HA3 0.266 4.226 3.960 -0.000 0.000 0.143 217 G C 0.117 175.061 174.900 0.073 0.000 1.220 217 G CA 0.023 45.215 45.100 0.152 0.000 1.382 217 G HN 0.306 nan 8.290 nan 0.000 0.682 218 R N -1.091 119.454 120.500 0.074 0.000 0.631 218 R HA 0.427 4.767 4.340 -0.000 0.000 0.045 218 R C 0.823 177.234 176.300 0.185 0.000 0.423 218 R CA 1.628 57.794 56.100 0.109 0.000 2.169 218 R CB -0.302 30.051 30.300 0.088 0.000 0.471 218 R HN 0.601 nan 8.270 nan 0.000 0.808 219 F N -4.262 115.696 119.950 0.013 0.000 2.061 219 F HA -0.050 4.477 4.527 -0.000 0.000 0.273 219 F C 0.777 176.570 175.800 -0.012 0.000 1.312 219 F CA 0.048 58.046 58.000 -0.003 0.000 1.046 219 F CB -0.959 38.038 39.000 -0.004 0.000 2.465 219 F HN 0.753 nan 8.300 nan 0.000 0.109 220 G N 1.140 110.000 108.800 0.100 0.000 2.546 220 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.346 220 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.346 220 G C 0.193 175.054 174.900 -0.066 0.000 1.334 220 G CA 0.961 46.037 45.100 -0.041 0.000 0.925 220 G HN 0.739 nan 8.290 nan 0.000 0.537 221 E N -1.008 119.163 120.200 -0.049 0.000 2.152 221 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 221 E C 2.550 179.141 176.600 -0.015 0.000 0.983 221 E CA 1.412 57.785 56.400 -0.045 0.000 0.818 221 E CB -0.278 29.397 29.700 -0.041 0.000 0.758 221 E HN 0.980 nan 8.360 nan 0.000 0.467 222 V N 1.055 120.972 119.914 0.005 0.000 2.254 222 V HA -0.387 3.733 4.120 -0.000 0.000 0.242 222 V C 2.160 178.264 176.094 0.018 0.000 1.024 222 V CA 3.033 65.341 62.300 0.014 0.000 1.009 222 V CB -0.680 31.161 31.823 0.029 0.000 0.653 222 V HN 0.535 nan 8.190 nan 0.000 0.474 223 M N -0.477 119.150 119.600 0.046 0.000 2.108 223 M HA -0.223 4.256 4.480 -0.000 0.000 0.257 223 M C 2.216 178.544 176.300 0.047 0.000 1.071 223 M CA 3.012 58.343 55.300 0.052 0.000 1.093 223 M CB -0.995 31.668 32.600 0.104 0.000 1.345 223 M HN 0.697 nan 8.290 nan 0.000 0.403 224 T N -0.042 114.542 114.554 0.049 0.000 2.822 224 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 224 T C 1.816 176.509 174.700 -0.012 0.000 1.064 224 T CA 1.877 63.983 62.100 0.009 0.000 1.131 224 T CB -0.207 68.628 68.868 -0.055 0.000 0.858 224 T HN 0.613 nan 8.240 nan 0.000 0.483 225 S N -0.465 115.227 115.700 -0.014 0.000 2.470 225 S HA 0.138 4.608 4.470 -0.000 0.000 0.222 225 S C 1.926 176.514 174.600 -0.020 0.000 1.024 225 S CA 0.539 58.727 58.200 -0.020 0.000 0.931 225 S CB -0.065 63.122 63.200 -0.021 0.000 0.791 225 S HN 0.483 nan 8.310 nan 0.000 0.513 226 K N 0.441 120.831 120.400 -0.017 0.000 2.116 226 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 226 K C 2.089 178.671 176.600 -0.030 0.000 1.052 226 K CA 1.112 57.384 56.287 -0.025 0.000 0.952 226 K CB -0.291 32.193 32.500 -0.027 0.000 0.729 226 K HN 0.353 nan 8.250 nan 0.000 0.446 227 L N 2.124 123.334 121.223 -0.022 0.000 1.989 227 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 227 L C 1.532 178.384 176.870 -0.031 0.000 1.071 227 L CA 2.038 56.862 54.840 -0.026 0.000 0.749 227 L CB -0.846 41.207 42.059 -0.009 0.000 0.890 227 L HN 0.203 nan 8.230 nan 0.000 0.431 228 D N -0.179 120.206 120.400 -0.026 0.000 2.120 228 D HA -0.279 4.361 4.640 -0.000 0.000 0.191 228 D C 2.014 178.295 176.300 -0.032 0.000 0.994 228 D CA 1.772 55.755 54.000 -0.029 0.000 0.838 228 D CB -0.631 40.152 40.800 -0.027 0.000 0.976 228 D HN 0.528 nan 8.370 nan 0.000 0.447 229 N N 0.470 119.152 118.700 -0.031 0.000 2.334 229 N HA -0.157 4.583 4.740 -0.000 0.000 0.187 229 N C 1.918 177.405 175.510 -0.038 0.000 1.016 229 N CA 0.310 53.341 53.050 -0.032 0.000 0.879 229 N CB -0.059 38.410 38.487 -0.029 0.000 0.965 229 N HN 0.199 nan 8.380 nan 0.000 0.438 230 L N 1.274 122.471 121.223 -0.042 0.000 2.034 230 L HA -0.078 4.262 4.340 -0.000 0.000 0.203 230 L C 2.537 179.372 176.870 -0.059 0.000 1.074 230 L CA 0.905 55.714 54.840 -0.052 0.000 0.748 230 L CB -0.458 41.568 42.059 -0.056 0.000 0.905 230 L HN 0.190 nan 8.230 nan 0.000 0.439 231 I N -1.462 119.076 120.570 -0.055 0.000 2.208 231 I HA -0.338 3.831 4.170 -0.000 0.000 0.245 231 I C 2.492 178.575 176.117 -0.057 0.000 1.097 231 I CA 1.903 63.169 61.300 -0.058 0.000 1.363 231 I CB -0.561 37.410 38.000 -0.047 0.000 1.051 231 I HN 0.271 nan 8.210 nan 0.000 0.413 232 K N 1.048 121.421 120.400 -0.046 0.000 2.148 232 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 232 K C 2.028 178.602 176.600 -0.044 0.000 1.050 232 K CA 1.674 57.937 56.287 -0.041 0.000 0.942 232 K CB -0.091 32.389 32.500 -0.033 0.000 0.724 232 K HN 0.518 nan 8.250 nan 0.000 0.446 233 E N -0.494 119.677 120.200 -0.048 0.000 2.208 233 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 233 E C 1.659 178.219 176.600 -0.067 0.000 0.988 233 E CA 0.726 57.097 56.400 -0.048 0.000 0.828 233 E CB 0.113 29.787 29.700 -0.044 0.000 0.763 233 E HN 0.419 nan 8.360 nan 0.000 0.478 234 A N 0.805 123.572 122.820 -0.090 0.000 2.072 234 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 234 A C 2.191 179.694 177.584 -0.135 0.000 1.156 234 A CA 0.972 52.926 52.037 -0.137 0.000 0.701 234 A CB -0.058 18.849 19.000 -0.154 0.000 0.816 234 A HN 0.242 nan 8.150 nan 0.000 0.458 235 A N -0.003 122.763 122.820 -0.090 0.000 2.066 235 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 235 A C 1.782 179.336 177.584 -0.050 0.000 1.157 235 A CA 1.262 53.257 52.037 -0.070 0.000 0.670 235 A CB -0.282 18.688 19.000 -0.050 0.000 0.804 235 A HN 0.611 nan 8.150 nan 0.000 0.453 236 E N -0.201 119.972 120.200 -0.044 0.000 2.170 236 E HA 0.002 4.351 4.350 -0.000 0.000 0.191 236 E C 1.692 178.293 176.600 0.001 0.000 0.981 236 E CA 0.458 56.848 56.400 -0.017 0.000 0.830 236 E CB -0.185 29.508 29.700 -0.012 0.000 0.775 236 E HN 0.591 nan 8.360 nan 0.000 0.470 237 L N 0.681 121.882 121.223 -0.036 0.000 2.131 237 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 237 L C 1.987 178.894 176.870 0.062 0.000 1.092 237 L CA 0.939 55.776 54.840 -0.006 0.000 0.759 237 L CB -0.088 41.817 42.059 -0.257 0.000 0.903 237 L HN 0.178 nan 8.230 nan 0.000 0.435 238 L N -0.859 120.347 121.223 -0.028 0.000 2.640 238 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 238 L C 1.040 177.929 176.870 0.032 0.000 1.123 238 L CA 0.051 54.906 54.840 0.025 0.000 0.900 238 L CB -0.343 41.687 42.059 -0.049 0.000 1.146 238 L HN 0.328 nan 8.230 nan 0.000 0.484 239 G N 1.994 110.808 108.800 0.023 0.000 2.372 239 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.290 239 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.290 239 G C -0.434 174.470 174.900 0.006 0.000 0.965 239 G CA 0.701 45.811 45.100 0.017 0.000 1.263 239 G HN 0.202 nan 8.290 nan 0.000 0.498 240 V N 0.075 119.985 119.914 -0.007 0.000 3.130 240 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 240 V C 0.304 176.390 176.094 -0.015 0.000 1.158 240 V CA -1.100 61.194 62.300 -0.010 0.000 1.029 240 V CB 2.017 33.831 31.823 -0.016 0.000 1.057 240 V HN 0.666 nan 8.190 nan 0.000 0.436 241 K N 2.186 122.579 120.400 -0.012 0.000 2.326 241 K HA 0.442 4.762 4.320 -0.000 0.000 0.275 241 K C -0.856 175.733 176.600 -0.017 0.000 1.018 241 K CA 0.180 56.459 56.287 -0.013 0.000 0.962 241 K CB 1.420 33.915 32.500 -0.009 0.000 0.953 241 K HN 0.617 nan 8.250 nan 0.000 0.475 242 V N 5.011 124.914 119.914 -0.018 0.000 2.350 242 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 242 V C -1.072 175.012 176.094 -0.017 0.000 1.028 242 V CA -0.497 61.791 62.300 -0.021 0.000 0.860 242 V CB 1.041 32.850 31.823 -0.024 0.000 0.990 242 V HN 0.852 nan 8.190 nan 0.000 0.453 243 E N 5.765 125.956 120.200 -0.015 0.000 2.001 243 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 243 E C 0.054 176.647 176.600 -0.012 0.000 1.045 243 E CA -0.523 55.870 56.400 -0.011 0.000 0.833 243 E CB 1.199 30.894 29.700 -0.008 0.000 1.077 243 E HN 0.625 nan 8.360 nan 0.000 0.397 244 V N 3.460 123.366 119.914 -0.012 0.000 3.687 244 V HA -0.330 3.790 4.120 -0.000 0.000 0.364 244 V C 1.444 177.528 176.094 -0.016 0.000 1.652 244 V CA 1.327 63.618 62.300 -0.014 0.000 1.839 244 V CB -1.011 30.805 31.823 -0.011 0.000 1.496 244 V HN 0.871 nan 8.190 nan 0.000 0.443 245 R N 7.458 127.945 120.500 -0.021 0.000 2.829 245 R HA 0.095 4.435 4.340 -0.000 0.000 0.267 245 R C -1.802 174.485 176.300 -0.022 0.000 0.985 245 R CA -0.335 55.751 56.100 -0.024 0.000 1.128 245 R CB -0.124 30.159 30.300 -0.028 0.000 1.010 245 R HN 0.620 nan 8.270 nan 0.000 0.449 246 P HA 0.109 nan 4.420 nan 0.000 0.297 246 P C -1.011 176.263 177.300 -0.043 0.000 1.303 246 P CA -0.280 62.809 63.100 -0.019 0.000 0.753 246 P CB 0.475 32.168 31.700 -0.012 0.000 1.281 247 E N -0.816 119.355 120.200 -0.049 0.000 2.231 247 E HA 0.506 4.856 4.350 -0.000 0.000 0.277 247 E C -0.857 175.611 176.600 -0.219 0.000 0.999 247 E CA -0.564 55.739 56.400 -0.161 0.000 0.827 247 E CB 0.830 30.496 29.700 -0.056 0.000 1.101 247 E HN 0.173 nan 8.360 nan 0.000 0.393 248 L N 3.846 124.829 121.223 -0.401 0.000 2.573 248 L HA 0.308 4.648 4.340 -0.000 0.000 0.260 248 L C -1.966 174.803 176.870 -0.167 0.000 0.997 248 L CA -0.281 54.459 54.840 -0.168 0.000 0.890 248 L CB 0.380 42.497 42.059 0.096 0.000 1.179 248 L HN 0.443 nan 8.230 nan 0.000 0.439 249 Y N 1.054 121.473 120.300 0.198 0.000 2.354 249 Y HA 0.506 5.056 4.550 -0.000 0.000 0.322 249 Y C 0.340 176.255 175.900 0.026 0.000 1.253 249 Y CA -0.512 57.673 58.100 0.142 0.000 1.272 249 Y CB 0.900 39.393 38.460 0.055 0.000 1.255 249 Y HN 0.529 nan 8.280 nan 0.000 0.500 250 D N 0.669 121.135 120.400 0.110 0.000 2.313 250 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 250 D C -1.249 174.840 176.300 -0.352 0.000 1.142 250 D CA -0.075 53.871 54.000 -0.090 0.000 0.847 250 D CB 0.050 40.933 40.800 0.138 0.000 1.082 250 D HN 0.512 nan 8.370 nan 0.000 0.480 251 Y N 1.608 121.908 120.300 -0.000 0.000 2.696 251 Y HA 0.095 4.645 4.550 -0.000 0.000 0.255 251 Y C 1.681 177.611 175.900 0.050 0.000 1.103 251 Y CA -0.315 57.769 58.100 -0.026 0.000 1.126 251 Y CB 0.625 39.174 38.460 0.148 0.000 1.197 251 Y HN 0.443 nan 8.280 nan 0.000 0.574 252 S N -1.321 114.438 115.700 0.099 0.000 2.527 252 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 252 S C 0.650 175.423 174.600 0.290 0.000 0.985 252 S CA 0.050 58.362 58.200 0.186 0.000 0.921 252 S CB -0.651 62.606 63.200 0.094 0.000 0.772 252 S HN 0.429 nan 8.310 nan 0.000 0.529 253 F N 1.337 121.306 119.950 0.030 0.000 3.084 253 F HA -0.160 4.367 4.527 -0.000 0.000 0.286 253 F C 1.549 177.350 175.800 0.001 0.000 0.855 253 F CA 0.785 58.786 58.000 0.001 0.000 1.091 253 F CB -1.721 37.250 39.000 -0.048 0.000 1.177 253 F HN 0.554 nan 8.300 nan 0.000 0.542 254 G N -0.587 108.279 108.800 0.110 0.000 2.376 254 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.208 254 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.208 254 G C -0.027 174.930 174.900 0.096 0.000 1.032 254 G CA 0.412 45.566 45.100 0.090 0.000 0.641 254 G HN 1.077 nan 8.290 nan 0.000 0.503 255 E N -1.370 118.897 120.200 0.112 0.000 2.388 255 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 255 E C -0.640 176.043 176.600 0.138 0.000 1.046 255 E CA -1.195 55.280 56.400 0.126 0.000 0.825 255 E CB 0.717 30.480 29.700 0.105 0.000 1.243 255 E HN 0.813 nan 8.360 nan 0.000 0.438 256 Y N 2.046 122.382 120.300 0.060 0.000 2.810 256 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 256 Y C 1.445 177.355 175.900 0.017 0.000 1.243 256 Y CA 2.175 60.309 58.100 0.056 0.000 1.537 256 Y CB 0.570 39.107 38.460 0.128 0.000 1.265 256 Y HN 0.988 nan 8.280 nan 0.000 0.572 257 G N 4.288 112.702 108.800 -0.644 0.000 2.234 257 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 257 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 257 G C 0.418 175.086 174.900 -0.387 0.000 0.987 257 G CA 0.275 44.986 45.100 -0.648 0.000 0.625 257 G HN 0.761 nan 8.290 nan 0.000 0.532 258 K N 1.316 121.587 120.400 -0.215 0.000 2.336 258 K HA 0.450 4.770 4.320 -0.000 0.000 0.290 258 K C 0.605 177.074 176.600 -0.218 0.000 1.067 258 K CA -0.422 55.774 56.287 -0.152 0.000 0.962 258 K CB -0.179 32.299 32.500 -0.037 0.000 1.008 258 K HN 0.347 nan 8.250 nan 0.000 0.467 259 I N 4.793 125.209 120.570 -0.258 0.000 2.371 259 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 259 I C 0.757 176.707 176.117 -0.277 0.000 1.028 259 I CA -0.308 60.813 61.300 -0.298 0.000 1.345 259 I CB 1.127 38.966 38.000 -0.269 0.000 1.407 259 I HN 0.685 nan 8.210 nan 0.000 0.501 260 T N 1.154 115.464 114.554 -0.407 0.000 2.883 260 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 260 T C 1.097 175.587 174.700 -0.349 0.000 1.041 260 T CA -0.273 61.604 62.100 -0.371 0.000 1.007 260 T CB 1.567 70.139 68.868 -0.493 0.000 1.220 260 T HN 0.606 nan 8.240 nan 0.000 0.552 261 G N 0.121 108.774 108.800 -0.245 0.000 2.418 261 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 261 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 261 G C 1.065 175.833 174.900 -0.219 0.000 1.158 261 G CA 0.872 45.863 45.100 -0.182 0.000 0.771 261 G HN 0.820 nan 8.290 nan 0.000 0.545 262 E N 0.220 120.241 120.200 -0.299 0.000 2.130 262 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 262 E C 2.611 178.984 176.600 -0.379 0.000 0.998 262 E CA 0.997 57.209 56.400 -0.314 0.000 0.806 262 E CB -0.432 28.964 29.700 -0.506 0.000 0.738 262 E HN 0.309 nan 8.360 nan 0.000 0.459 263 V N 0.792 120.367 119.914 -0.564 0.000 2.323 263 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 263 V C 2.207 178.162 176.094 -0.233 0.000 1.041 263 V CA 1.683 63.732 62.300 -0.418 0.000 1.025 263 V CB -0.760 30.743 31.823 -0.533 0.000 0.656 263 V HN 0.383 nan 8.190 nan 0.000 0.451 264 A N -0.826 121.861 122.820 -0.222 0.000 1.972 264 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 264 A C 2.125 179.647 177.584 -0.104 0.000 1.169 264 A CA 2.134 54.084 52.037 -0.146 0.000 0.635 264 A CB -0.456 18.467 19.000 -0.129 0.000 0.810 264 A HN 0.531 nan 8.150 nan 0.000 0.446 265 Q N -0.776 118.967 119.800 -0.095 0.000 2.049 265 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 265 Q C 1.778 177.766 176.000 -0.019 0.000 0.971 265 Q CA 1.397 57.173 55.803 -0.046 0.000 0.833 265 Q CB -0.403 28.323 28.738 -0.021 0.000 0.896 265 Q HN 0.540 nan 8.270 nan 0.000 0.434 266 I N -0.028 120.548 120.570 0.010 0.000 2.567 266 I HA -0.174 3.996 4.170 -0.000 0.000 0.257 266 I C 1.530 177.628 176.117 -0.031 0.000 1.184 266 I CA 1.107 62.438 61.300 0.051 0.000 1.451 266 I CB -0.064 38.030 38.000 0.156 0.000 1.089 266 I HN 0.280 nan 8.210 nan 0.000 0.441 267 I N -0.415 120.116 120.570 -0.065 0.000 2.584 267 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 267 I C 2.555 178.613 176.117 -0.097 0.000 1.145 267 I CA 0.697 61.938 61.300 -0.099 0.000 1.462 267 I CB -0.369 37.571 38.000 -0.100 0.000 1.102 267 I HN 0.179 nan 8.210 nan 0.000 0.433 268 R N 1.765 122.219 120.500 -0.076 0.000 2.075 268 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 268 R C 2.097 178.360 176.300 -0.063 0.000 1.126 268 R CA 1.452 57.512 56.100 -0.067 0.000 0.963 268 R CB 0.019 30.287 30.300 -0.053 0.000 0.858 268 R HN 0.212 nan 8.270 nan 0.000 0.435 269 K N -0.092 120.276 120.400 -0.054 0.000 2.031 269 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 269 K C 2.002 178.558 176.600 -0.074 0.000 1.049 269 K CA 1.310 57.569 56.287 -0.047 0.000 0.939 269 K CB 0.026 32.514 32.500 -0.020 0.000 0.717 269 K HN -0.014 nan 8.250 nan 0.000 0.438 270 V N 1.110 120.957 119.914 -0.113 0.000 2.490 270 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 270 V C 2.238 178.223 176.094 -0.181 0.000 1.061 270 V CA 2.148 64.326 62.300 -0.204 0.000 1.064 270 V CB -0.837 30.752 31.823 -0.389 0.000 0.670 270 V HN 0.514 nan 8.190 nan 0.000 0.461 271 G N 0.530 109.244 108.800 -0.143 0.000 2.454 271 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 271 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 271 G C 1.790 176.642 174.900 -0.081 0.000 1.217 271 G CA 1.464 46.496 45.100 -0.114 0.000 0.799 271 G HN 0.541 nan 8.290 nan 0.000 0.538 272 T N -1.019 113.495 114.554 -0.067 0.000 2.915 272 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 272 T C 2.256 176.929 174.700 -0.044 0.000 1.071 272 T CA 1.129 63.200 62.100 -0.048 0.000 1.132 272 T CB -0.114 68.730 68.868 -0.040 0.000 0.878 272 T HN 0.326 nan 8.240 nan 0.000 0.479 273 R N 0.195 120.662 120.500 -0.054 0.000 2.237 273 R HA 0.267 4.607 4.340 -0.000 0.000 0.195 273 R C 1.937 178.202 176.300 -0.058 0.000 0.956 273 R CA 0.416 56.487 56.100 -0.049 0.000 1.029 273 R CB 0.338 30.610 30.300 -0.046 0.000 0.972 273 R HN 0.327 nan 8.270 nan 0.000 0.493 274 E N -0.618 119.535 120.200 -0.079 0.000 2.514 274 E HA 0.133 4.483 4.350 -0.000 0.000 0.215 274 E C 0.622 177.183 176.600 -0.065 0.000 0.946 274 E CA 0.517 56.867 56.400 -0.083 0.000 1.038 274 E CB 1.462 31.085 29.700 -0.128 0.000 1.069 274 E HN 0.352 nan 8.360 nan 0.000 0.503 275 G N 2.196 110.958 108.800 -0.064 0.000 2.212 275 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.255 275 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.255 275 G C 0.100 174.970 174.900 -0.050 0.000 1.062 275 G CA 0.436 45.511 45.100 -0.042 0.000 0.815 275 G HN 0.208 nan 8.290 nan 0.000 0.497 276 I N -0.016 120.495 120.570 -0.098 0.000 2.619 276 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 276 I C 0.301 176.315 176.117 -0.171 0.000 1.100 276 I CA -1.224 60.000 61.300 -0.126 0.000 1.043 276 I CB 2.026 39.918 38.000 -0.180 0.000 1.239 276 I HN -0.024 nan 8.210 nan 0.000 0.420 277 I N 6.115 126.609 120.570 -0.127 0.000 2.385 277 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 277 I C -0.292 175.740 176.117 -0.142 0.000 0.988 277 I CA -0.446 60.784 61.300 -0.116 0.000 1.265 277 I CB 1.123 39.093 38.000 -0.051 0.000 1.388 277 I HN 0.305 nan 8.210 nan 0.000 0.480 278 L N 4.413 125.559 121.223 -0.128 0.000 2.235 278 L HA 0.584 4.924 4.340 -0.000 0.000 0.260 278 L C -0.649 176.228 176.870 0.012 0.000 1.025 278 L CA -0.902 53.909 54.840 -0.048 0.000 0.836 278 L CB 1.919 43.914 42.059 -0.106 0.000 1.395 278 L HN 0.645 nan 8.230 nan 0.000 0.443 279 D N -0.533 119.907 120.400 0.067 0.000 2.423 279 D HA 0.273 4.913 4.640 -0.000 0.000 0.235 279 D C -2.461 173.809 176.300 -0.050 0.000 1.011 279 D CA -1.689 52.322 54.000 0.019 0.000 0.963 279 D CB 2.615 43.460 40.800 0.075 0.000 1.349 279 D HN 0.188 nan 8.370 nan 0.000 0.508 280 P HA -0.084 nan 4.420 nan 0.000 0.233 280 P C 1.227 178.322 177.300 -0.342 0.000 1.167 280 P CA 0.346 63.308 63.100 -0.231 0.000 0.770 280 P CB 0.537 32.086 31.700 -0.252 0.000 0.837 281 V N -2.762 116.899 119.914 -0.423 0.000 2.922 281 V HA 0.053 4.173 4.120 -0.000 0.000 0.242 281 V C 1.572 177.295 176.094 -0.619 0.000 1.094 281 V CA 0.822 62.712 62.300 -0.683 0.000 1.106 281 V CB -0.358 30.819 31.823 -1.076 0.000 0.799 281 V HN -0.095 nan 8.190 nan 0.000 0.474 282 Y N 0.602 120.911 120.300 0.015 0.000 2.972 282 Y HA 0.107 4.657 4.550 -0.000 0.000 0.211 282 Y C 2.772 178.764 175.900 0.152 0.000 0.969 282 Y CA 0.894 59.051 58.100 0.095 0.000 1.574 282 Y CB -0.555 37.967 38.460 0.103 0.000 1.364 282 Y HN 0.182 nan 8.280 nan 0.000 0.467 283 T N -1.624 113.157 114.554 0.378 0.000 2.833 283 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 283 T C 2.015 176.900 174.700 0.309 0.000 1.054 283 T CA 1.305 63.656 62.100 0.419 0.000 1.135 283 T CB -1.062 68.085 68.868 0.466 0.000 0.869 283 T HN 0.471 nan 8.240 nan 0.000 0.466 284 G N 1.432 110.328 108.800 0.160 0.000 2.394 284 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 284 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 284 G C 1.733 176.712 174.900 0.133 0.000 1.165 284 G CA 0.380 45.529 45.100 0.083 0.000 0.784 284 G HN 0.481 nan 8.290 nan 0.000 0.535 285 K N 0.541 121.020 120.400 0.131 0.000 2.057 285 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 285 K C 2.935 179.694 176.600 0.266 0.000 1.049 285 K CA 1.019 57.427 56.287 0.202 0.000 0.931 285 K CB -0.193 32.416 32.500 0.182 0.000 0.714 285 K HN 0.268 nan 8.250 nan 0.000 0.440 286 A N 0.863 123.846 122.820 0.272 0.000 1.898 286 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 286 A C 1.966 179.620 177.584 0.118 0.000 1.181 286 A CA 1.014 53.218 52.037 0.277 0.000 0.620 286 A CB -0.637 18.623 19.000 0.433 0.000 0.819 286 A HN 0.288 nan 8.150 nan 0.000 0.442 287 F N -1.039 118.818 119.950 -0.155 0.000 2.234 287 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 287 F C 2.066 177.667 175.800 -0.333 0.000 1.087 287 F CA 1.622 59.298 58.000 -0.538 0.000 1.340 287 F CB -0.375 38.215 39.000 -0.684 0.000 1.031 287 F HN 0.426 nan 8.300 nan 0.000 0.500 288 Y N 0.091 120.304 120.300 -0.144 0.000 2.333 288 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 288 Y C 2.204 177.795 175.900 -0.515 0.000 1.144 288 Y CA 1.517 59.494 58.100 -0.206 0.000 1.228 288 Y CB -0.684 37.757 38.460 -0.032 0.000 0.985 288 Y HN 0.012 nan 8.280 nan 0.000 0.542 289 G N 0.381 108.758 108.800 -0.705 0.000 2.744 289 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.211 289 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.211 289 G C 1.463 175.934 174.900 -0.715 0.000 1.146 289 G CA 0.438 44.646 45.100 -1.488 0.000 0.787 289 G HN 0.429 nan 8.290 nan 0.000 0.534 290 L N 0.930 121.818 121.223 -0.559 0.000 2.007 290 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 290 L C 2.710 179.243 176.870 -0.562 0.000 1.073 290 L CA 1.553 56.094 54.840 -0.499 0.000 0.744 290 L CB -0.894 40.722 42.059 -0.737 0.000 0.898 290 L HN 0.124 nan 8.230 nan 0.000 0.435 291 V N 0.768 120.241 119.914 -0.735 0.000 2.255 291 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 291 V C 2.225 178.035 176.094 -0.473 0.000 1.051 291 V CA 2.201 64.148 62.300 -0.588 0.000 1.018 291 V CB -0.778 30.710 31.823 -0.557 0.000 0.641 291 V HN 0.533 nan 8.190 nan 0.000 0.445 292 D N -0.893 119.145 120.400 -0.605 0.000 2.368 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.250 292 D C 1.222 177.367 176.300 -0.258 0.000 1.142 292 D CA 0.428 54.156 54.000 -0.453 0.000 0.925 292 D CB 0.411 40.852 40.800 -0.599 0.000 0.896 292 D HN 0.320 nan 8.370 nan 0.000 0.525 293 L N -0.575 120.487 121.223 -0.269 0.000 3.017 293 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 293 L C 1.872 178.642 176.870 -0.168 0.000 1.128 293 L CA 0.382 55.105 54.840 -0.196 0.000 0.984 293 L CB -0.171 41.761 42.059 -0.212 0.000 1.464 293 L HN -0.049 nan 8.230 nan 0.000 0.556 294 A N -0.693 122.014 122.820 -0.189 0.000 2.123 294 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 294 A C 2.211 179.724 177.584 -0.118 0.000 1.152 294 A CA 0.677 52.630 52.037 -0.141 0.000 0.728 294 A CB -0.268 18.631 19.000 -0.168 0.000 0.814 294 A HN 0.329 nan 8.150 nan 0.000 0.464 295 R N 0.202 120.619 120.500 -0.138 0.000 2.073 295 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 295 R C 1.241 177.494 176.300 -0.077 0.000 1.120 295 R CA 1.408 57.445 56.100 -0.106 0.000 0.967 295 R CB -0.177 30.052 30.300 -0.119 0.000 0.862 295 R HN 0.398 nan 8.270 nan 0.000 0.436 296 K N -0.073 120.278 120.400 -0.081 0.000 2.505 296 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 296 K C 0.613 177.183 176.600 -0.051 0.000 1.025 296 K CA 0.501 56.752 56.287 -0.061 0.000 1.086 296 K CB 0.523 32.984 32.500 -0.065 0.000 0.840 296 K HN 0.332 nan 8.250 nan 0.000 0.514 297 G N 2.289 111.058 108.800 -0.052 0.000 2.249 297 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.273 297 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.273 297 G C 0.243 175.125 174.900 -0.030 0.000 1.036 297 G CA 0.367 45.447 45.100 -0.034 0.000 0.824 297 G HN 0.525 nan 8.290 nan 0.000 0.504 298 E N -1.060 119.108 120.200 -0.052 0.000 2.479 298 E HA 0.288 4.638 4.350 -0.000 0.000 0.193 298 E C 1.862 178.444 176.600 -0.029 0.000 1.049 298 E CA 0.060 56.429 56.400 -0.052 0.000 0.870 298 E CB 0.247 29.880 29.700 -0.112 0.000 0.944 298 E HN 0.607 nan 8.360 nan 0.000 0.492 299 L N -0.518 120.694 121.223 -0.018 0.000 3.135 299 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 299 L C 0.755 177.655 176.870 0.050 0.000 1.200 299 L CA -0.188 54.664 54.840 0.021 0.000 1.016 299 L CB 0.902 42.963 42.059 0.004 0.000 1.391 299 L HN 0.141 nan 8.230 nan 0.000 0.588 300 G N 0.952 109.776 108.800 0.040 0.000 2.548 300 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.208 300 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.208 300 G C 0.087 175.022 174.900 0.059 0.000 1.308 300 G CA 0.005 45.139 45.100 0.057 0.000 0.924 300 G HN 0.226 nan 8.290 nan 0.000 0.540 301 E N -0.046 120.202 120.200 0.080 0.000 2.330 301 E HA 0.140 4.490 4.350 -0.000 0.000 0.200 301 E C 0.437 177.123 176.600 0.144 0.000 0.922 301 E CA 0.423 56.874 56.400 0.085 0.000 0.935 301 E CB 0.600 30.341 29.700 0.068 0.000 0.917 301 E HN 0.396 nan 8.360 nan 0.000 0.491 302 K N 1.815 122.331 120.400 0.193 0.000 2.394 302 K HA 0.476 4.796 4.320 -0.000 0.000 0.260 302 K C -0.721 176.120 176.600 0.401 0.000 0.967 302 K CA -0.169 56.323 56.287 0.340 0.000 0.855 302 K CB 1.992 34.655 32.500 0.271 0.000 1.101 302 K HN -0.052 nan 8.250 nan 0.000 0.433 303 I N 3.187 124.020 120.570 0.439 0.000 2.530 303 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 303 I C -0.603 175.720 176.117 0.343 0.000 1.011 303 I CA -1.105 60.390 61.300 0.325 0.000 1.107 303 I CB 1.713 39.812 38.000 0.164 0.000 1.285 303 I HN 0.395 nan 8.210 nan 0.000 0.436 304 L N 5.795 127.059 121.223 0.068 0.000 2.298 304 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 304 L C -1.456 175.433 176.870 0.030 0.000 1.013 304 L CA -0.589 54.128 54.840 -0.204 0.000 0.824 304 L CB 1.549 43.039 42.059 -0.947 0.000 1.221 304 L HN 0.509 nan 8.230 nan 0.000 0.418 305 F N 6.189 126.150 119.950 0.019 0.000 2.415 305 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 305 F C -0.260 175.589 175.800 0.082 0.000 1.119 305 F CA -0.623 57.428 58.000 0.086 0.000 1.069 305 F CB 1.030 40.169 39.000 0.232 0.000 1.124 305 F HN 0.267 nan 8.300 nan 0.000 0.472 306 I N 6.712 126.875 120.570 -0.677 0.000 2.281 306 I HA 0.060 4.230 4.170 -0.000 0.000 0.293 306 I C -0.445 175.248 176.117 -0.706 0.000 1.085 306 I CA -0.568 60.432 61.300 -0.499 0.000 1.257 306 I CB 0.089 37.915 38.000 -0.290 0.000 1.430 306 I HN 0.529 nan 8.210 nan 0.000 0.489 307 H N 5.968 124.760 119.070 -0.464 0.000 3.086 307 H HA 0.088 4.643 4.556 -0.000 0.000 0.265 307 H C 0.572 175.827 175.328 -0.122 0.000 1.092 307 H CA -0.569 55.347 56.048 -0.220 0.000 1.487 307 H CB 0.470 30.246 29.762 0.024 0.000 1.514 307 H HN 0.576 nan 8.280 nan 0.000 0.497 308 T N 2.688 117.109 114.554 -0.220 0.000 3.284 308 T HA 0.421 4.771 4.350 -0.000 0.000 0.249 308 T C 1.188 175.745 174.700 -0.237 0.000 0.944 308 T CA -0.142 61.821 62.100 -0.229 0.000 0.919 308 T CB -0.681 68.072 68.868 -0.191 0.000 1.089 308 T HN 0.852 nan 8.240 nan 0.000 0.576 309 G N 1.230 109.683 108.800 -0.578 0.000 2.578 309 G HA2 0.167 4.127 3.960 -0.000 0.000 0.275 309 G HA3 0.167 4.127 3.960 -0.000 0.000 0.275 309 G C 0.654 175.594 174.900 0.067 0.000 1.271 309 G CA 0.209 45.154 45.100 -0.259 0.000 0.941 309 G HN 1.887 nan 8.290 nan 0.000 0.564 310 G N -1.986 106.899 108.800 0.141 0.000 2.135 310 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.183 310 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.183 310 G C 1.081 176.114 174.900 0.222 0.000 1.004 310 G CA 0.853 46.087 45.100 0.223 0.000 0.677 310 G HN 1.776 nan 8.290 nan 0.000 0.512 311 I N 0.588 121.289 120.570 0.218 0.000 2.567 311 I HA -0.126 4.044 4.170 -0.000 0.000 0.257 311 I C 2.404 178.712 176.117 0.318 0.000 1.184 311 I CA 1.884 63.322 61.300 0.229 0.000 1.451 311 I CB 0.002 38.157 38.000 0.259 0.000 1.089 311 I HN 0.216 nan 8.210 nan 0.000 0.441 312 S N 0.600 116.481 115.700 0.302 0.000 2.419 312 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 312 S C 1.871 176.683 174.600 0.353 0.000 1.016 312 S CA 1.198 59.593 58.200 0.326 0.000 0.974 312 S CB -0.538 62.764 63.200 0.171 0.000 0.786 312 S HN 0.732 nan 8.310 nan 0.000 0.492 313 G N 0.851 109.805 108.800 0.257 0.000 2.511 313 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 313 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 313 G C 1.341 176.386 174.900 0.242 0.000 1.133 313 G CA 1.002 46.252 45.100 0.251 0.000 0.792 313 G HN 0.468 nan 8.290 nan 0.000 0.539 314 T N 0.918 115.531 114.554 0.099 0.000 2.821 314 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 314 T C 1.958 176.609 174.700 -0.082 0.000 1.046 314 T CA 0.734 62.801 62.100 -0.056 0.000 1.139 314 T CB -0.272 68.466 68.868 -0.217 0.000 0.871 314 T HN 0.290 nan 8.240 nan 0.000 0.454 315 F N 0.478 120.476 119.950 0.080 0.000 2.163 315 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 315 F C 2.614 178.422 175.800 0.013 0.000 1.094 315 F CA 0.933 58.954 58.000 0.035 0.000 1.290 315 F CB -0.481 38.530 39.000 0.018 0.000 1.017 315 F HN 0.219 nan 8.300 nan 0.000 0.483 316 H N -0.496 118.656 119.070 0.136 0.000 2.319 316 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 316 H C 0.349 175.459 175.328 -0.364 0.000 1.097 316 H CA 1.915 57.883 56.048 -0.133 0.000 1.285 316 H CB -0.271 29.409 29.762 -0.137 0.000 1.368 316 H HN 0.253 nan 8.280 nan 0.000 0.495 317 Y N -0.659 119.730 120.300 0.149 0.000 2.722 317 Y HA 0.288 4.838 4.550 -0.000 0.000 0.314 317 Y C 1.733 177.626 175.900 -0.013 0.000 1.008 317 Y CA 0.085 58.216 58.100 0.053 0.000 1.294 317 Y CB 0.624 39.090 38.460 0.010 0.000 1.231 317 Y HN 0.134 nan 8.280 nan 0.000 0.558 318 G N -0.670 108.175 108.800 0.076 0.000 2.776 318 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.209 318 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.209 318 G C 0.885 175.791 174.900 0.010 0.000 1.145 318 G CA 0.603 45.714 45.100 0.018 0.000 0.791 318 G HN 0.294 nan 8.290 nan 0.000 0.530 319 D N -0.291 120.123 120.400 0.023 0.000 2.324 319 D HA 0.058 4.698 4.640 -0.000 0.000 0.212 319 D C 2.258 178.568 176.300 0.017 0.000 0.984 319 D CA 0.483 54.489 54.000 0.009 0.000 0.885 319 D CB 0.137 40.936 40.800 -0.002 0.000 0.996 319 D HN 0.141 nan 8.370 nan 0.000 0.505 320 K N 0.590 121.020 120.400 0.051 0.000 2.148 320 K HA 0.038 4.357 4.320 -0.000 0.000 0.204 320 K C 1.742 178.334 176.600 -0.013 0.000 1.050 320 K CA 0.837 57.145 56.287 0.034 0.000 0.942 320 K CB -0.272 32.276 32.500 0.081 0.000 0.724 320 K HN 0.116 nan 8.250 nan 0.000 0.446 321 L N -0.153 121.063 121.223 -0.012 0.000 2.007 321 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 321 L C 2.281 179.125 176.870 -0.042 0.000 1.073 321 L CA 0.932 55.744 54.840 -0.047 0.000 0.744 321 L CB -0.469 41.560 42.059 -0.050 0.000 0.898 321 L HN 0.116 nan 8.230 nan 0.000 0.435 322 L N -0.013 121.193 121.223 -0.030 0.000 2.137 322 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 322 L C 2.445 179.299 176.870 -0.026 0.000 1.085 322 L CA 1.613 56.436 54.840 -0.027 0.000 0.760 322 L CB -0.488 41.560 42.059 -0.019 0.000 0.893 322 L HN 0.409 nan 8.230 nan 0.000 0.434 323 S N -1.439 114.247 115.700 -0.024 0.000 2.754 323 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 323 S C 1.074 175.654 174.600 -0.033 0.000 0.951 323 S CA 0.076 58.262 58.200 -0.023 0.000 0.954 323 S CB 0.230 63.420 63.200 -0.017 0.000 0.780 323 S HN 0.255 nan 8.310 nan 0.000 0.509 324 L N -0.018 121.179 121.223 -0.042 0.000 3.076 324 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 324 L C 0.279 177.120 176.870 -0.050 0.000 1.152 324 L CA 0.304 55.111 54.840 -0.054 0.000 0.996 324 L CB 0.161 42.172 42.059 -0.080 0.000 1.453 324 L HN 0.315 nan 8.230 nan 0.000 0.571 325 L N 0.000 121.197 121.223 -0.043 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 325 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502