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 3eya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQTVAAYIA KTLESAGVKR IWGVTGDSLN GLSDSLNRMG TIEWMSTRHE DATA SEQUENCE EVAAFAAGAE AQLSGELAVC AGSCGPGNLH LINGLFDCHR NHVPVLAIAA DATA SEQUENCE HIPSSEIGSG YFQETHPQEL FRECSHYCEL VSSPEQIPQV LAIAMRKAVL DATA SEQUENCE NRGVSVVVLP GDVALKPAPE GATMHWYHAP QPVVTPEEEE LRKLAQLLRY DATA SEQUENCE SSNIALMCGS GCAGAHKELV EFAGKIKAPI VHALRGKEHV EYDNPYDVGM DATA SEQUENCE TGLIGFSSGF HTMMNADTLV LLGTQFPYRA FYPTDAKIIQ IDINPASIGA DATA SEQUENCE HSKVDMALVG DIKSTLRALL PLVEEKADRK FLDKALEDYR DARKGLDDLA DATA SEQUENCE KPSEKAIHPQ YLAQQISHFA ADDAIFTCDV GTPTVWAARY LKMNGKRRLL DATA SEQUENCE GSFNHGSMAN AMPQALGAQA TEPERQVVAM CGDGGFSMLM GDFLSVVQMK DATA SEQUENCE LPVKIVVFNN SVLGFVXXXX XXXXXXXXGT ELHDTNFARI AEACGITGIR DATA SEQUENCE VEKASEVDEA LQRAFSIDGP VLVDVVVAKE ELAIPPQIK 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 K N 3.859 124.277 120.400 0.030 0.000 2.284 2 K HA 0.578 4.898 4.320 0.000 0.000 0.287 2 K C -0.575 176.045 176.600 0.032 0.000 1.081 2 K CA -0.070 56.233 56.287 0.025 0.000 0.910 2 K CB 0.656 33.166 32.500 0.016 0.000 1.088 2 K HN 0.707 nan 8.250 nan 0.000 0.478 3 Q N 0.596 120.419 119.800 0.039 0.000 2.633 3 Q HA 0.302 4.642 4.340 0.000 0.000 0.289 3 Q C -0.885 175.144 176.000 0.049 0.000 0.940 3 Q CA -1.124 54.708 55.803 0.049 0.000 0.785 3 Q CB 1.068 29.852 28.738 0.077 0.000 1.467 3 Q HN 0.484 nan 8.270 nan 0.000 0.401 4 T N -2.021 112.563 114.554 0.050 0.000 2.788 4 T HA 0.303 4.653 4.350 0.000 0.000 0.280 4 T C 1.240 175.985 174.700 0.076 0.000 0.984 4 T CA -0.166 61.962 62.100 0.045 0.000 0.972 4 T CB 0.930 69.818 68.868 0.033 0.000 1.039 4 T HN 0.420 nan 8.240 nan 0.000 0.530 5 V N 1.465 121.414 119.914 0.059 0.000 2.343 5 V HA -0.107 4.013 4.120 0.000 0.000 0.247 5 V C 3.114 179.287 176.094 0.131 0.000 1.051 5 V CA 2.321 64.672 62.300 0.085 0.000 1.036 5 V CB -1.628 30.223 31.823 0.047 0.000 0.654 5 V HN 1.070 nan 8.190 nan 0.000 0.451 6 A N -0.098 122.771 122.820 0.083 0.000 1.902 6 A HA -0.115 4.205 4.320 0.000 0.000 0.217 6 A C 2.409 180.034 177.584 0.069 0.000 1.181 6 A CA 2.065 54.143 52.037 0.068 0.000 0.623 6 A CB -0.729 18.293 19.000 0.036 0.000 0.818 6 A HN 0.574 nan 8.150 nan 0.000 0.443 7 A N -1.551 121.312 122.820 0.073 0.000 1.930 7 A HA -0.086 4.234 4.320 0.000 0.000 0.217 7 A C 2.121 179.748 177.584 0.071 0.000 1.175 7 A CA 1.590 53.662 52.037 0.058 0.000 0.627 7 A CB -0.785 18.248 19.000 0.055 0.000 0.815 7 A HN 0.750 nan 8.150 nan 0.000 0.443 8 Y N 0.628 120.936 120.300 0.013 0.000 2.181 8 Y HA -0.202 4.348 4.550 -0.001 0.000 0.288 8 Y C 1.959 177.867 175.900 0.014 0.000 1.146 8 Y CA 1.839 59.950 58.100 0.019 0.000 1.164 8 Y CB -0.261 38.212 38.460 0.022 0.000 0.982 8 Y HN 0.274 nan 8.280 nan 0.000 0.515 9 I N 0.221 120.823 120.570 0.053 0.000 2.163 9 I HA -0.359 3.811 4.170 0.000 0.000 0.243 9 I C 2.711 178.762 176.117 -0.110 0.000 1.085 9 I CA 1.370 62.646 61.300 -0.039 0.000 1.347 9 I CB -0.856 37.176 38.000 0.055 0.000 1.044 9 I HN 0.355 nan 8.210 nan 0.000 0.408 10 A N 0.415 123.202 122.820 -0.054 0.000 1.902 10 A HA -0.201 4.119 4.320 0.000 0.000 0.217 10 A C 2.346 179.878 177.584 -0.086 0.000 1.181 10 A CA 1.483 53.490 52.037 -0.050 0.000 0.623 10 A CB -0.386 18.605 19.000 -0.015 0.000 0.818 10 A HN 0.197 nan 8.150 nan 0.000 0.443 11 K N -0.564 119.772 120.400 -0.106 0.000 2.097 11 K HA -0.091 4.229 4.320 0.000 0.000 0.206 11 K C 2.100 178.605 176.600 -0.158 0.000 1.049 11 K CA 1.807 58.029 56.287 -0.109 0.000 0.933 11 K CB -0.766 31.678 32.500 -0.093 0.000 0.717 11 K HN 0.540 nan 8.250 nan 0.000 0.442 12 T N 2.212 116.600 114.554 -0.278 0.000 2.777 12 T HA -0.042 4.308 4.350 0.000 0.000 0.266 12 T C 2.026 176.578 174.700 -0.246 0.000 1.040 12 T CA 0.839 62.770 62.100 -0.281 0.000 1.141 12 T CB -0.133 68.483 68.868 -0.420 0.000 0.868 12 T HN 0.108 nan 8.240 nan 0.000 0.444 13 L N 0.864 121.949 121.223 -0.230 0.000 2.042 13 L HA -0.132 4.208 4.340 0.000 0.000 0.210 13 L C 2.814 179.591 176.870 -0.156 0.000 1.076 13 L CA 1.528 56.237 54.840 -0.218 0.000 0.749 13 L CB -0.587 41.384 42.059 -0.147 0.000 0.893 13 L HN 0.365 nan 8.230 nan 0.000 0.432 14 E N -0.152 119.985 120.200 -0.104 0.000 2.085 14 E HA -0.274 4.076 4.350 0.000 0.000 0.194 14 E C 2.333 178.911 176.600 -0.037 0.000 0.994 14 E CA 1.611 57.978 56.400 -0.055 0.000 0.801 14 E CB 0.015 29.695 29.700 -0.033 0.000 0.743 14 E HN 0.320 nan 8.360 nan 0.000 0.453 15 S N -0.466 115.205 115.700 -0.047 0.000 2.402 15 S HA -0.063 4.407 4.470 0.000 0.000 0.229 15 S C 1.857 176.439 174.600 -0.031 0.000 1.021 15 S CA 1.022 59.222 58.200 0.000 0.000 0.974 15 S CB -0.170 63.044 63.200 0.023 0.000 0.800 15 S HN 0.402 nan 8.310 nan 0.000 0.484 16 A N -0.216 122.495 122.820 -0.182 0.000 2.235 16 A HA 0.448 4.768 4.320 0.000 0.000 0.208 16 A C 1.681 179.275 177.584 0.017 0.000 1.172 16 A CA 0.991 52.828 52.037 -0.334 0.000 0.786 16 A CB -1.089 17.393 19.000 -0.864 0.000 0.804 16 A HN 1.377 nan 8.150 nan 0.000 0.479 17 G N -1.315 107.502 108.800 0.029 0.000 2.157 17 G HA2 -0.127 3.833 3.960 0.000 0.000 0.239 17 G HA3 -0.127 3.833 3.960 0.000 0.000 0.239 17 G C 0.491 175.394 174.900 0.005 0.000 0.982 17 G CA 0.468 45.602 45.100 0.057 0.000 0.650 17 G HN 1.773 nan 8.290 nan 0.000 0.527 18 V N -0.144 119.747 119.914 -0.039 0.000 2.673 18 V HA 0.570 4.690 4.120 0.000 0.000 0.303 18 V C 1.197 177.275 176.094 -0.025 0.000 1.046 18 V CA 1.406 63.685 62.300 -0.035 0.000 1.126 18 V CB 1.143 32.932 31.823 -0.057 0.000 0.934 18 V HN 0.350 nan 8.190 nan 0.000 0.487 19 K N 5.081 125.469 120.400 -0.019 0.000 2.370 19 K HA 0.290 4.610 4.320 0.000 0.000 0.194 19 K C 0.378 176.939 176.600 -0.064 0.000 1.070 19 K CA 0.274 56.543 56.287 -0.030 0.000 0.998 19 K CB 0.368 32.857 32.500 -0.018 0.000 0.911 19 K HN 0.897 nan 8.250 nan 0.000 0.533 20 R N 0.139 120.589 120.500 -0.084 0.000 2.663 20 R HA 0.477 4.817 4.340 0.000 0.000 0.267 20 R C -1.437 174.748 176.300 -0.192 0.000 1.038 20 R CA -0.760 55.222 56.100 -0.195 0.000 0.886 20 R CB 0.976 31.056 30.300 -0.368 0.000 1.249 20 R HN -0.143 nan 8.270 nan 0.000 0.463 21 I N 1.219 121.627 120.570 -0.270 0.000 2.465 21 I HA 0.394 4.564 4.170 0.000 0.000 0.291 21 I C -1.071 174.686 176.117 -0.599 0.000 1.014 21 I CA -0.747 60.417 61.300 -0.228 0.000 1.093 21 I CB 1.651 39.645 38.000 -0.011 0.000 1.267 21 I HN 0.481 nan 8.210 nan 0.000 0.431 22 W N 5.005 126.057 121.300 -0.413 0.000 2.390 22 W HA 0.701 5.362 4.660 0.001 0.000 0.312 22 W C 0.606 176.771 176.519 -0.589 0.000 1.123 22 W CA 0.013 57.060 57.345 -0.497 0.000 1.202 22 W CB 1.589 30.896 29.460 -0.255 0.000 1.251 22 W HN 0.610 nan 8.180 nan 0.000 0.511 23 G N 0.219 108.679 108.800 -0.568 0.000 2.427 23 G HA2 0.526 4.486 3.960 0.000 0.000 0.306 23 G HA3 0.526 4.486 3.960 0.000 0.000 0.306 23 G C -2.168 172.761 174.900 0.047 0.000 1.280 23 G CA -0.813 44.152 45.100 -0.225 0.000 0.837 23 G HN 0.264 nan 8.290 nan 0.000 0.482 24 V N 1.044 121.151 119.914 0.322 0.000 2.656 24 V HA 0.632 4.752 4.120 0.000 0.000 0.307 24 V C 0.888 177.254 176.094 0.454 0.000 1.051 24 V CA -0.103 62.426 62.300 0.383 0.000 0.893 24 V CB 1.412 33.364 31.823 0.214 0.000 0.999 24 V HN 1.283 nan 8.190 nan 0.000 0.426 25 T N 1.339 116.108 114.554 0.359 0.000 2.652 25 T HA 0.707 5.057 4.350 0.000 0.000 0.319 25 T C 0.320 175.063 174.700 0.071 0.000 1.029 25 T CA 0.224 62.381 62.100 0.095 0.000 0.990 25 T CB 1.232 70.038 68.868 -0.103 0.000 1.098 25 T HN 1.512 nan 8.240 nan 0.000 0.520 26 G N -0.862 107.943 108.800 0.009 0.000 2.387 26 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 26 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 26 G C -0.440 174.460 174.900 -0.000 0.000 1.509 26 G CA -0.572 44.540 45.100 0.021 0.000 0.806 26 G HN 0.482 nan 8.290 nan 0.000 0.546 27 D N 0.208 120.619 120.400 0.018 0.000 2.182 27 D HA -0.099 4.542 4.640 0.000 0.000 0.201 27 D C 2.710 179.018 176.300 0.015 0.000 0.986 27 D CA 1.974 55.983 54.000 0.014 0.000 0.847 27 D CB 0.121 40.944 40.800 0.039 0.000 0.942 27 D HN 0.402 nan 8.370 nan 0.000 0.467 28 S N -0.507 115.211 115.700 0.030 0.000 2.500 28 S HA -0.068 4.402 4.470 0.000 0.000 0.239 28 S C 1.678 176.291 174.600 0.021 0.000 0.989 28 S CA 0.430 58.650 58.200 0.033 0.000 0.951 28 S CB -0.210 63.019 63.200 0.050 0.000 0.759 28 S HN 0.255 nan 8.310 nan 0.000 0.523 29 L N 0.916 122.138 121.223 -0.002 0.000 2.700 29 L HA 0.295 4.635 4.340 0.000 0.000 0.234 29 L C 1.459 178.284 176.870 -0.075 0.000 1.156 29 L CA -0.241 54.581 54.840 -0.030 0.000 0.946 29 L CB -0.253 41.779 42.059 -0.046 0.000 1.216 29 L HN 0.120 nan 8.230 nan 0.000 0.493 30 N N 1.150 119.817 118.700 -0.056 0.000 2.061 30 N HA -0.166 4.574 4.740 0.000 0.000 0.193 30 N C 1.945 177.418 175.510 -0.061 0.000 1.030 30 N CA 1.655 54.665 53.050 -0.067 0.000 0.856 30 N CB -0.414 38.048 38.487 -0.041 0.000 1.023 30 N HN 0.361 nan 8.380 nan 0.000 0.424 31 G N 1.164 109.944 108.800 -0.034 0.000 2.491 31 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 31 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 31 G C 1.593 176.475 174.900 -0.029 0.000 1.180 31 G CA 0.854 45.941 45.100 -0.021 0.000 0.774 31 G HN 0.285 nan 8.290 nan 0.000 0.562 32 L N 1.003 122.206 121.223 -0.033 0.000 2.017 32 L HA -0.007 4.334 4.340 0.000 0.000 0.208 32 L C 3.026 179.840 176.870 -0.094 0.000 1.073 32 L CA 2.444 57.262 54.840 -0.036 0.000 0.745 32 L CB -0.725 41.331 42.059 -0.005 0.000 0.894 32 L HN 0.191 nan 8.230 nan 0.000 0.432 33 S N -0.498 115.093 115.700 -0.181 0.000 2.359 33 S HA -0.239 4.231 4.470 0.000 0.000 0.224 33 S C 1.745 176.253 174.600 -0.154 0.000 1.035 33 S CA 1.433 59.476 58.200 -0.262 0.000 1.018 33 S CB -0.563 62.436 63.200 -0.335 0.000 0.876 33 S HN 0.563 nan 8.310 nan 0.000 0.448 34 D N 1.194 121.530 120.400 -0.107 0.000 2.106 34 D HA -0.131 4.509 4.640 0.000 0.000 0.191 34 D C 2.363 178.633 176.300 -0.049 0.000 0.997 34 D CA 1.834 55.793 54.000 -0.068 0.000 0.834 34 D CB -0.234 40.537 40.800 -0.048 0.000 0.956 34 D HN 0.522 nan 8.370 nan 0.000 0.448 35 S N 0.350 116.027 115.700 -0.038 0.000 2.368 35 S HA -0.128 4.342 4.470 0.000 0.000 0.225 35 S C 2.472 177.060 174.600 -0.020 0.000 1.030 35 S CA 0.709 58.898 58.200 -0.019 0.000 0.999 35 S CB -0.815 62.383 63.200 -0.004 0.000 0.844 35 S HN 0.285 nan 8.310 nan 0.000 0.459 36 L N 1.885 123.091 121.223 -0.028 0.000 2.046 36 L HA -0.123 4.217 4.340 0.000 0.000 0.208 36 L C 2.555 179.412 176.870 -0.022 0.000 1.077 36 L CA 1.763 56.594 54.840 -0.014 0.000 0.747 36 L CB -0.993 41.067 42.059 0.002 0.000 0.896 36 L HN 0.437 nan 8.230 nan 0.000 0.432 37 N N -0.156 118.517 118.700 -0.044 0.000 2.120 37 N HA -0.229 4.511 4.740 0.000 0.000 0.188 37 N C 1.958 177.453 175.510 -0.024 0.000 1.024 37 N CA 1.137 54.164 53.050 -0.039 0.000 0.852 37 N CB -0.186 38.268 38.487 -0.054 0.000 1.003 37 N HN 0.299 nan 8.380 nan 0.000 0.424 38 R N 1.000 121.487 120.500 -0.022 0.000 2.092 38 R HA -0.017 4.323 4.340 0.000 0.000 0.231 38 R C 2.077 178.373 176.300 -0.008 0.000 1.119 38 R CA 1.049 57.141 56.100 -0.014 0.000 0.970 38 R CB -0.178 30.114 30.300 -0.013 0.000 0.864 38 R HN 0.245 nan 8.270 nan 0.000 0.440 39 M N 0.007 119.602 119.600 -0.008 0.000 2.156 39 M HA 0.051 4.531 4.480 0.000 0.000 0.264 39 M C 0.953 177.251 176.300 -0.003 0.000 1.067 39 M CA 1.847 57.144 55.300 -0.004 0.000 1.131 39 M CB 0.134 32.732 32.600 -0.004 0.000 1.368 39 M HN 0.548 nan 8.290 nan 0.000 0.416 40 G N 0.119 108.916 108.800 -0.004 0.000 2.225 40 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 40 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 40 G C 0.494 175.392 174.900 -0.003 0.000 1.024 40 G CA 0.911 46.008 45.100 -0.003 0.000 0.784 40 G HN 0.571 nan 8.290 nan 0.000 0.507 41 T N -2.945 111.607 114.554 -0.003 0.000 3.125 41 T HA 0.443 4.793 4.350 0.000 0.000 0.252 41 T C 1.230 175.925 174.700 -0.009 0.000 0.981 41 T CA 0.315 62.412 62.100 -0.005 0.000 1.069 41 T CB 0.394 69.260 68.868 -0.004 0.000 1.091 41 T HN 0.359 nan 8.240 nan 0.000 0.460 42 I N 2.701 123.267 120.570 -0.006 0.000 2.496 42 I HA 0.299 4.469 4.170 0.000 0.000 0.285 42 I C 0.267 176.383 176.117 -0.000 0.000 1.080 42 I CA -0.451 60.843 61.300 -0.010 0.000 1.404 42 I CB 1.103 39.102 38.000 -0.001 0.000 1.403 42 I HN 0.396 nan 8.210 nan 0.000 0.539 43 E N 7.209 127.386 120.200 -0.038 0.000 2.227 43 E HA 0.074 4.424 4.350 0.000 0.000 0.282 43 E C -1.128 175.442 176.600 -0.050 0.000 1.015 43 E CA -0.732 55.643 56.400 -0.043 0.000 0.823 43 E CB 1.121 30.760 29.700 -0.101 0.000 1.081 43 E HN 0.567 nan 8.360 nan 0.000 0.396 44 W N 7.643 128.845 121.300 -0.163 0.000 2.335 44 W HA 0.200 4.861 4.660 0.001 0.000 0.306 44 W C -1.336 175.042 176.519 -0.235 0.000 1.216 44 W CA -0.811 56.430 57.345 -0.172 0.000 1.237 44 W CB 1.034 30.435 29.460 -0.099 0.000 1.243 44 W HN 0.467 nan 8.180 nan 0.000 0.493 45 M N 6.047 125.090 119.600 -0.928 0.000 2.047 45 M HA 0.064 4.544 4.480 0.000 0.000 0.342 45 M C -0.025 175.863 176.300 -0.688 0.000 1.058 45 M CA -0.290 54.513 55.300 -0.827 0.000 0.991 45 M CB 0.795 32.537 32.600 -1.431 0.000 1.474 45 M HN 0.272 nan 8.290 nan 0.000 0.419 46 S N 3.022 118.539 115.700 -0.305 0.000 2.430 46 S HA 0.493 4.964 4.470 0.000 0.000 0.289 46 S C 0.408 175.034 174.600 0.044 0.000 1.143 46 S CA -0.379 57.791 58.200 -0.050 0.000 1.067 46 S CB 0.331 63.661 63.200 0.217 0.000 0.964 46 S HN 0.762 nan 8.310 nan 0.000 0.485 47 T N 3.146 117.752 114.554 0.086 0.000 2.910 47 T HA 0.528 4.878 4.350 0.000 0.000 0.279 47 T C 1.081 175.861 174.700 0.133 0.000 0.989 47 T CA -0.892 61.289 62.100 0.135 0.000 0.968 47 T CB 0.724 69.695 68.868 0.171 0.000 1.135 47 T HN 0.437 nan 8.240 nan 0.000 0.562 48 R N -0.382 120.198 120.500 0.133 0.000 2.173 48 R HA 0.188 4.528 4.340 0.000 0.000 0.208 48 R C 0.496 176.890 176.300 0.157 0.000 1.035 48 R CA 0.649 56.826 56.100 0.129 0.000 1.004 48 R CB -0.652 29.715 30.300 0.112 0.000 0.917 48 R HN 0.761 nan 8.270 nan 0.000 0.462 49 H N 0.077 119.186 119.070 0.066 0.000 2.771 49 H HA 0.197 4.754 4.556 0.000 0.000 0.361 49 H C -0.101 175.269 175.328 0.069 0.000 1.108 49 H CA -0.274 55.797 56.048 0.039 0.000 1.201 49 H CB 1.831 31.560 29.762 -0.056 0.000 1.681 49 H HN -0.193 nan 8.280 nan 0.000 0.534 50 E N 2.372 122.697 120.200 0.209 0.000 2.265 50 E HA -0.160 4.190 4.350 0.000 0.000 0.196 50 E C 1.664 178.424 176.600 0.267 0.000 0.996 50 E CA 1.062 57.603 56.400 0.235 0.000 0.832 50 E CB 0.261 30.092 29.700 0.218 0.000 0.756 50 E HN 0.732 nan 8.360 nan 0.000 0.491 51 E N 0.342 120.813 120.200 0.451 0.000 2.085 51 E HA -0.198 4.152 4.350 0.000 0.000 0.194 51 E C 1.739 178.434 176.600 0.158 0.000 0.994 51 E CA 1.323 57.831 56.400 0.181 0.000 0.801 51 E CB 0.118 29.806 29.700 -0.021 0.000 0.743 51 E HN 0.126 nan 8.360 nan 0.000 0.453 52 V N 1.002 121.029 119.914 0.188 0.000 2.427 52 V HA -0.223 3.897 4.120 0.000 0.000 0.248 52 V C 2.399 178.527 176.094 0.057 0.000 1.051 52 V CA 1.574 63.970 62.300 0.160 0.000 1.048 52 V CB -0.650 31.235 31.823 0.103 0.000 0.666 52 V HN 0.442 nan 8.190 nan 0.000 0.456 53 A N 0.204 123.068 122.820 0.074 0.000 1.902 53 A HA -0.136 4.184 4.320 0.000 0.000 0.217 53 A C 2.441 179.950 177.584 -0.126 0.000 1.181 53 A CA 2.141 54.199 52.037 0.036 0.000 0.623 53 A CB -0.755 18.315 19.000 0.116 0.000 0.818 53 A HN 0.556 nan 8.150 nan 0.000 0.443 54 A N -1.144 121.621 122.820 -0.092 0.000 1.877 54 A HA 0.015 4.335 4.320 0.000 0.000 0.216 54 A C 1.949 179.388 177.584 -0.241 0.000 1.186 54 A CA 1.546 53.472 52.037 -0.185 0.000 0.620 54 A CB -0.775 18.101 19.000 -0.207 0.000 0.822 54 A HN 0.429 nan 8.150 nan 0.000 0.443 55 F N 0.309 120.149 119.950 -0.182 0.000 2.095 55 F HA -0.165 4.362 4.527 0.000 0.000 0.298 55 F C 2.834 178.433 175.800 -0.335 0.000 1.104 55 F CA 1.117 58.993 58.000 -0.207 0.000 1.232 55 F CB -0.718 38.180 39.000 -0.171 0.000 0.987 55 F HN 0.263 nan 8.300 nan 0.000 0.475 56 A N -0.214 122.417 122.820 -0.316 0.000 1.902 56 A HA -0.071 4.249 4.320 0.000 0.000 0.217 56 A C 2.425 179.461 177.584 -0.913 0.000 1.181 56 A CA 1.815 53.388 52.037 -0.773 0.000 0.623 56 A CB -1.374 16.773 19.000 -1.422 0.000 0.818 56 A HN 0.319 nan 8.150 nan 0.000 0.443 57 A N -0.414 121.868 122.820 -0.896 0.000 1.908 57 A HA 0.071 4.391 4.320 0.000 0.000 0.218 57 A C 2.439 179.881 177.584 -0.237 0.000 1.181 57 A CA 2.046 53.780 52.037 -0.504 0.000 0.627 57 A CB -1.475 17.381 19.000 -0.241 0.000 0.818 57 A HN 0.784 nan 8.150 nan 0.000 0.445 58 G N -0.597 108.081 108.800 -0.203 0.000 2.442 58 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 58 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 58 G C 1.717 176.565 174.900 -0.087 0.000 1.141 58 G CA 1.518 46.551 45.100 -0.112 0.000 0.763 58 G HN 0.832 nan 8.290 nan 0.000 0.554 59 A N 0.632 123.378 122.820 -0.123 0.000 1.930 59 A HA 0.011 4.332 4.320 0.000 0.000 0.217 59 A C 2.144 179.691 177.584 -0.063 0.000 1.175 59 A CA 1.953 53.936 52.037 -0.091 0.000 0.627 59 A CB -0.438 18.489 19.000 -0.123 0.000 0.815 59 A HN 0.500 nan 8.150 nan 0.000 0.443 60 E N 0.062 120.213 120.200 -0.082 0.000 2.051 60 E HA -0.151 4.199 4.350 0.000 0.000 0.192 60 E C 2.093 178.704 176.600 0.019 0.000 0.991 60 E CA 1.212 57.617 56.400 0.009 0.000 0.799 60 E CB -0.286 29.476 29.700 0.103 0.000 0.748 60 E HN 0.509 nan 8.360 nan 0.000 0.449 61 A N 0.608 123.429 122.820 0.003 0.000 1.930 61 A HA -0.237 4.083 4.320 0.000 0.000 0.217 61 A C 2.127 179.728 177.584 0.028 0.000 1.175 61 A CA 1.696 53.744 52.037 0.018 0.000 0.627 61 A CB -0.638 18.368 19.000 0.010 0.000 0.815 61 A HN 0.354 nan 8.150 nan 0.000 0.443 62 Q N -0.096 119.716 119.800 0.020 0.000 2.061 62 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 62 Q C 1.817 177.847 176.000 0.049 0.000 0.984 62 Q CA 1.947 57.775 55.803 0.042 0.000 0.846 62 Q CB -0.411 28.346 28.738 0.032 0.000 0.902 62 Q HN 0.648 nan 8.270 nan 0.000 0.421 63 L N -0.357 120.885 121.223 0.032 0.000 2.131 63 L HA -0.056 4.284 4.340 0.000 0.000 0.206 63 L C 2.436 179.326 176.870 0.032 0.000 1.087 63 L CA 1.219 56.078 54.840 0.031 0.000 0.767 63 L CB -0.378 41.691 42.059 0.016 0.000 0.917 63 L HN 0.320 nan 8.230 nan 0.000 0.441 64 S N -0.906 114.813 115.700 0.032 0.000 2.470 64 S HA 0.085 4.555 4.470 0.000 0.000 0.225 64 S C 1.670 176.287 174.600 0.028 0.000 1.006 64 S CA 0.460 58.676 58.200 0.027 0.000 0.934 64 S CB 0.201 63.418 63.200 0.030 0.000 0.778 64 S HN 0.490 nan 8.310 nan 0.000 0.517 65 G N 0.474 109.296 108.800 0.037 0.000 2.155 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 65 G C -0.197 174.726 174.900 0.039 0.000 0.983 65 G CA 0.496 45.620 45.100 0.040 0.000 0.676 65 G HN 0.628 nan 8.290 nan 0.000 0.528 66 E N -1.359 118.863 120.200 0.036 0.000 2.336 66 E HA 0.617 4.967 4.350 0.000 0.000 0.267 66 E C -0.083 176.538 176.600 0.035 0.000 0.906 66 E CA -1.299 55.124 56.400 0.038 0.000 0.781 66 E CB 1.749 31.464 29.700 0.026 0.000 1.261 66 E HN 0.194 nan 8.360 nan 0.000 0.436 67 L N 2.036 123.275 121.223 0.026 0.000 2.640 67 L HA 0.161 4.501 4.340 0.000 0.000 0.280 67 L C -0.710 176.161 176.870 0.002 0.000 1.229 67 L CA 0.856 55.693 54.840 -0.005 0.000 0.919 67 L CB -0.155 41.862 42.059 -0.070 0.000 1.168 67 L HN 0.588 nan 8.230 nan 0.000 0.496 68 A N 4.792 127.619 122.820 0.011 0.000 2.350 68 A HA 0.885 5.205 4.320 0.000 0.000 0.318 68 A C -1.183 176.418 177.584 0.028 0.000 1.132 68 A CA -0.594 51.469 52.037 0.043 0.000 0.811 68 A CB 1.742 20.775 19.000 0.056 0.000 1.313 68 A HN 0.550 nan 8.150 nan 0.000 0.454 69 V N -0.076 119.886 119.914 0.079 0.000 2.760 69 V HA 0.553 4.673 4.120 0.000 0.000 0.309 69 V C -0.196 175.956 176.094 0.097 0.000 1.077 69 V CA -0.571 61.756 62.300 0.045 0.000 0.910 69 V CB 1.134 32.966 31.823 0.015 0.000 1.008 69 V HN 1.460 nan 8.190 nan 0.000 0.424 70 C N 2.000 121.319 119.300 0.033 0.000 3.044 70 C HA 1.076 5.536 4.460 0.000 0.000 0.315 70 C C -0.044 174.956 174.990 0.016 0.000 1.320 70 C CA -0.551 58.488 59.018 0.034 0.000 1.582 70 C CB 1.161 28.905 27.740 0.008 0.000 2.039 70 C HN 1.456 nan 8.230 nan 0.000 0.466 71 A N 0.163 123.007 122.820 0.041 0.000 2.572 71 A HA 1.018 5.339 4.320 0.000 0.000 0.295 71 A C -0.466 177.207 177.584 0.148 0.000 1.072 71 A CA 0.218 52.324 52.037 0.115 0.000 0.691 71 A CB 1.414 20.572 19.000 0.264 0.000 1.291 71 A HN 2.438 nan 8.150 nan 0.000 0.404 72 G N 0.088 108.968 108.800 0.135 0.000 2.659 72 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 72 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 72 G C -0.109 174.865 174.900 0.123 0.000 1.369 72 G CA 0.256 45.440 45.100 0.140 0.000 0.937 72 G HN 1.555 nan 8.290 nan 0.000 0.485 73 S N -0.986 114.779 115.700 0.109 0.000 2.633 73 S HA 0.427 4.897 4.470 0.000 0.000 0.257 73 S C 1.191 175.827 174.600 0.060 0.000 1.265 73 S CA -0.019 58.226 58.200 0.076 0.000 0.980 73 S CB 0.185 63.419 63.200 0.056 0.000 1.017 73 S HN 1.605 nan 8.310 nan 0.000 0.577 74 C N -0.096 119.234 119.300 0.050 0.000 2.700 74 C HA 0.714 5.174 4.460 0.000 0.000 0.397 74 C C 1.857 176.846 174.990 -0.001 0.000 1.301 74 C CA 0.018 59.074 59.018 0.063 0.000 2.219 74 C CB -0.983 26.799 27.740 0.069 0.000 2.699 74 C HN 1.832 nan 8.230 nan 0.000 0.669 75 G N 3.466 112.281 108.800 0.024 0.000 2.602 75 G HA2 -0.245 3.715 3.960 0.000 0.000 0.310 75 G HA3 -0.245 3.715 3.960 0.000 0.000 0.310 75 G C -1.189 173.666 174.900 -0.075 0.000 1.183 75 G CA 0.589 45.662 45.100 -0.046 0.000 0.979 75 G HN 0.608 nan 8.290 nan 0.000 0.545 76 P HA 0.015 nan 4.420 nan 0.000 0.218 76 P C 2.010 179.133 177.300 -0.295 0.000 1.149 76 P CA 2.481 65.427 63.100 -0.257 0.000 0.817 76 P CB -0.695 30.823 31.700 -0.304 0.000 0.785 77 G N 1.448 110.158 108.800 -0.149 0.000 2.511 77 G HA2 -0.307 3.654 3.960 0.000 0.000 0.216 77 G HA3 -0.307 3.654 3.960 0.000 0.000 0.216 77 G C 1.388 176.316 174.900 0.047 0.000 1.218 77 G CA 1.353 46.422 45.100 -0.051 0.000 0.788 77 G HN 0.430 nan 8.290 nan 0.000 0.560 78 N N 0.250 119.003 118.700 0.088 0.000 2.244 78 N HA -0.000 4.740 4.740 0.000 0.000 0.183 78 N C 1.961 177.648 175.510 0.295 0.000 1.016 78 N CA 1.123 54.276 53.050 0.171 0.000 0.866 78 N CB -0.442 38.147 38.487 0.169 0.000 0.980 78 N HN 0.270 nan 8.380 nan 0.000 0.430 79 L N 0.805 122.137 121.223 0.181 0.000 2.079 79 L HA -0.131 4.209 4.340 0.000 0.000 0.210 79 L C 1.846 178.870 176.870 0.257 0.000 1.081 79 L CA 1.803 56.738 54.840 0.158 0.000 0.752 79 L CB -1.070 40.995 42.059 0.010 0.000 0.896 79 L HN 0.363 nan 8.230 nan 0.000 0.433 80 H N -1.385 117.769 119.070 0.139 0.000 2.489 80 H HA -0.115 4.441 4.556 0.000 0.000 0.295 80 H C 2.057 177.513 175.328 0.213 0.000 1.082 80 H CA 0.904 57.061 56.048 0.183 0.000 1.295 80 H CB 0.049 29.842 29.762 0.053 0.000 1.380 80 H HN 0.360 nan 8.280 nan 0.000 0.548 81 L N 0.064 121.468 121.223 0.303 0.000 2.291 81 L HA -0.122 4.218 4.340 0.000 0.000 0.214 81 L C 2.380 179.349 176.870 0.166 0.000 1.120 81 L CA 0.394 55.337 54.840 0.172 0.000 0.799 81 L CB -0.127 41.971 42.059 0.067 0.000 0.925 81 L HN 0.343 nan 8.230 nan 0.000 0.446 82 I N 0.602 121.358 120.570 0.311 0.000 2.208 82 I HA -0.356 3.814 4.170 0.000 0.000 0.245 82 I C 2.319 178.580 176.117 0.241 0.000 1.097 82 I CA 1.644 63.168 61.300 0.372 0.000 1.363 82 I CB 0.047 38.228 38.000 0.302 0.000 1.051 82 I HN 0.374 nan 8.210 nan 0.000 0.413 83 N N 0.648 119.423 118.700 0.126 0.000 2.244 83 N HA -0.104 4.636 4.740 0.000 0.000 0.183 83 N C 1.782 177.162 175.510 -0.215 0.000 1.016 83 N CA 1.565 54.653 53.050 0.064 0.000 0.866 83 N CB -0.363 38.177 38.487 0.089 0.000 0.980 83 N HN 0.392 nan 8.380 nan 0.000 0.430 84 G N 0.127 108.659 108.800 -0.446 0.000 2.421 84 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 84 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 84 G C 1.481 176.078 174.900 -0.504 0.000 1.143 84 G CA 0.365 44.900 45.100 -0.942 0.000 0.784 84 G HN 0.302 nan 8.290 nan 0.000 0.541 85 L N -0.850 120.219 121.223 -0.257 0.000 2.093 85 L HA 0.064 4.405 4.340 0.000 0.000 0.208 85 L C 2.592 179.319 176.870 -0.239 0.000 1.085 85 L CA 0.565 55.272 54.840 -0.222 0.000 0.755 85 L CB -0.396 41.547 42.059 -0.193 0.000 0.904 85 L HN 0.115 nan 8.230 nan 0.000 0.435 86 F N 0.773 120.520 119.950 -0.337 0.000 2.126 86 F HA -0.286 4.241 4.527 0.000 0.000 0.299 86 F C 2.333 177.840 175.800 -0.489 0.000 1.096 86 F CA 2.042 59.748 58.000 -0.491 0.000 1.255 86 F CB -0.293 38.119 39.000 -0.980 0.000 0.997 86 F HN 0.169 nan 8.300 nan 0.000 0.479 87 D N -0.718 119.508 120.400 -0.289 0.000 2.097 87 D HA -0.188 4.453 4.640 0.000 0.000 0.195 87 D C 2.243 178.488 176.300 -0.093 0.000 0.989 87 D CA 1.619 55.561 54.000 -0.098 0.000 0.827 87 D CB -0.290 40.497 40.800 -0.021 0.000 0.966 87 D HN 0.242 nan 8.370 nan 0.000 0.456 88 C N -0.459 118.754 119.300 -0.144 0.000 2.413 88 C HA -0.120 4.340 4.460 0.000 0.000 0.276 88 C C 2.546 177.494 174.990 -0.072 0.000 1.236 88 C CA 1.160 60.116 59.018 -0.103 0.000 1.735 88 C CB -1.457 26.209 27.740 -0.123 0.000 2.031 88 C HN 0.517 nan 8.230 nan 0.000 0.474 89 H N 0.667 119.623 119.070 -0.191 0.000 2.357 89 H HA -0.016 4.540 4.556 0.000 0.000 0.301 89 H C 2.422 177.681 175.328 -0.116 0.000 1.082 89 H CA 1.460 57.404 56.048 -0.173 0.000 1.342 89 H CB -0.094 29.503 29.762 -0.275 0.000 1.389 89 H HN 0.174 nan 8.280 nan 0.000 0.511 90 R N 0.244 120.674 120.500 -0.116 0.000 2.148 90 R HA -0.020 4.320 4.340 0.000 0.000 0.227 90 R C 1.034 177.078 176.300 -0.428 0.000 1.103 90 R CA 0.785 56.783 56.100 -0.169 0.000 0.983 90 R CB -0.253 30.062 30.300 0.026 0.000 0.874 90 R HN 0.439 nan 8.270 nan 0.000 0.451 91 N N 0.436 118.947 118.700 -0.314 0.000 2.398 91 N HA -0.042 4.698 4.740 0.000 0.000 0.188 91 N C -0.553 174.762 175.510 -0.326 0.000 1.122 91 N CA 0.208 53.067 53.050 -0.318 0.000 0.866 91 N CB -0.178 38.247 38.487 -0.104 0.000 0.970 91 N HN 0.396 nan 8.380 nan 0.000 0.462 92 H N -2.099 116.943 119.070 -0.047 0.000 2.756 92 H HA -0.111 4.445 4.556 0.000 0.000 0.315 92 H C -0.361 174.969 175.328 0.003 0.000 1.210 92 H CA 0.226 56.248 56.048 -0.044 0.000 1.150 92 H CB -2.173 27.582 29.762 -0.011 0.000 1.463 92 H HN 0.042 nan 8.280 nan 0.000 0.427 93 V N -2.206 117.747 119.914 0.065 0.000 2.715 93 V HA 0.645 4.765 4.120 0.000 0.000 0.310 93 V C -2.314 173.815 176.094 0.059 0.000 1.054 93 V CA -2.665 59.672 62.300 0.061 0.000 0.928 93 V CB 2.422 34.261 31.823 0.027 0.000 1.007 93 V HN -0.023 nan 8.190 nan 0.000 0.437 94 P HA 0.328 nan 4.420 nan 0.000 0.274 94 P C -0.773 176.544 177.300 0.028 0.000 1.291 94 P CA 0.075 63.216 63.100 0.069 0.000 0.815 94 P CB 1.102 32.843 31.700 0.070 0.000 0.897 95 V N 5.532 125.454 119.914 0.012 0.000 2.623 95 V HA 0.274 4.394 4.120 0.000 0.000 0.304 95 V C -0.091 175.977 176.094 -0.043 0.000 1.054 95 V CA -0.869 61.415 62.300 -0.027 0.000 0.882 95 V CB 2.326 34.113 31.823 -0.061 0.000 1.002 95 V HN 0.341 nan 8.190 nan 0.000 0.424 96 L N 4.736 125.931 121.223 -0.048 0.000 2.275 96 L HA 0.881 5.221 4.340 0.000 0.000 0.288 96 L C 0.281 177.105 176.870 -0.077 0.000 1.046 96 L CA 0.050 54.855 54.840 -0.059 0.000 0.805 96 L CB 1.209 43.231 42.059 -0.061 0.000 1.193 96 L HN 0.785 nan 8.230 nan 0.000 0.426 97 A N 6.575 129.323 122.820 -0.120 0.000 2.271 97 A HA 0.661 4.982 4.320 0.000 0.000 0.317 97 A C -0.510 177.003 177.584 -0.118 0.000 1.245 97 A CA -0.465 51.477 52.037 -0.157 0.000 0.857 97 A CB 0.154 18.966 19.000 -0.313 0.000 1.175 97 A HN 0.712 nan 8.150 nan 0.000 0.512 98 I N 2.751 123.288 120.570 -0.054 0.000 2.297 98 I HA 0.373 4.543 4.170 0.000 0.000 0.291 98 I C 0.685 176.795 176.117 -0.012 0.000 1.033 98 I CA 0.018 61.310 61.300 -0.014 0.000 1.253 98 I CB 1.506 39.530 38.000 0.040 0.000 1.396 98 I HN 0.675 nan 8.210 nan 0.000 0.476 99 A N 6.233 129.033 122.820 -0.034 0.000 2.341 99 A HA 0.746 5.067 4.320 0.000 0.000 0.326 99 A C 0.475 178.092 177.584 0.055 0.000 1.402 99 A CA -0.498 51.538 52.037 -0.002 0.000 0.957 99 A CB 0.217 19.201 19.000 -0.026 0.000 1.151 99 A HN 0.774 nan 8.150 nan 0.000 0.533 100 A N 2.272 125.142 122.820 0.082 0.000 2.466 100 A HA 0.510 4.830 4.320 0.000 0.000 0.238 100 A C 0.123 177.804 177.584 0.162 0.000 1.074 100 A CA 0.280 52.380 52.037 0.104 0.000 0.774 100 A CB 0.010 19.061 19.000 0.086 0.000 1.015 100 A HN 1.038 nan 8.150 nan 0.000 0.498 101 H N 0.037 119.120 119.070 0.021 0.000 2.946 101 H HA 0.588 5.144 4.556 0.000 0.000 0.365 101 H C 0.079 175.411 175.328 0.006 0.000 1.197 101 H CA -0.768 55.285 56.048 0.008 0.000 1.131 101 H CB 0.976 30.737 29.762 -0.001 0.000 1.849 101 H HN 0.736 nan 8.280 nan 0.000 0.555 102 I N 0.143 120.518 120.570 -0.326 0.000 3.060 102 I HA 0.334 4.504 4.170 0.000 0.000 0.285 102 I C -2.119 173.827 176.117 -0.285 0.000 1.190 102 I CA -1.969 59.194 61.300 -0.228 0.000 1.363 102 I CB 0.025 37.918 38.000 -0.178 0.000 1.396 102 I HN 0.356 nan 8.210 nan 0.000 0.607 103 P HA 0.003 nan 4.420 nan 0.000 0.265 103 P C 0.550 177.703 177.300 -0.246 0.000 1.193 103 P CA 0.051 63.037 63.100 -0.190 0.000 0.765 103 P CB 0.818 32.406 31.700 -0.188 0.000 0.823 104 S N 1.641 117.239 115.700 -0.171 0.000 2.419 104 S HA -0.181 4.289 4.470 0.000 0.000 0.235 104 S C 1.755 176.268 174.600 -0.145 0.000 1.019 104 S CA 1.492 59.605 58.200 -0.146 0.000 0.982 104 S CB -1.350 61.808 63.200 -0.070 0.000 0.789 104 S HN 0.519 nan 8.310 nan 0.000 0.490 105 S N 1.542 117.150 115.700 -0.153 0.000 2.447 105 S HA -0.005 4.465 4.470 0.000 0.000 0.233 105 S C 1.411 175.899 174.600 -0.187 0.000 1.006 105 S CA 0.716 58.831 58.200 -0.141 0.000 0.957 105 S CB -0.340 62.783 63.200 -0.128 0.000 0.773 105 S HN 0.511 nan 8.310 nan 0.000 0.507 106 E N 0.814 120.835 120.200 -0.298 0.000 2.472 106 E HA 0.349 4.699 4.350 0.000 0.000 0.196 106 E C 0.395 176.877 176.600 -0.197 0.000 1.033 106 E CA -0.264 55.916 56.400 -0.367 0.000 0.886 106 E CB -0.187 28.945 29.700 -0.948 0.000 0.944 106 E HN 0.608 nan 8.360 nan 0.000 0.492 107 I N 1.081 121.549 120.570 -0.171 0.000 2.775 107 I HA -0.032 4.138 4.170 0.000 0.000 0.290 107 I C 1.429 177.537 176.117 -0.015 0.000 1.203 107 I CA 1.270 62.508 61.300 -0.104 0.000 1.433 107 I CB 0.331 38.276 38.000 -0.091 0.000 1.354 107 I HN 0.283 nan 8.210 nan 0.000 0.579 108 G N 3.879 112.705 108.800 0.043 0.000 2.157 108 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 108 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 108 G C 0.667 175.614 174.900 0.077 0.000 0.979 108 G CA 0.451 45.606 45.100 0.092 0.000 0.650 108 G HN 0.776 nan 8.290 nan 0.000 0.529 109 S N -0.785 114.960 115.700 0.076 0.000 2.559 109 S HA 0.490 4.960 4.470 0.000 0.000 0.226 109 S C 1.685 176.354 174.600 0.115 0.000 1.000 109 S CA 1.061 59.311 58.200 0.084 0.000 0.948 109 S CB 0.781 64.025 63.200 0.073 0.000 0.870 109 S HN 2.276 nan 8.310 nan 0.000 0.497 110 G N 1.211 110.089 108.800 0.130 0.000 2.291 110 G HA2 -0.279 3.681 3.960 0.000 0.000 0.271 110 G HA3 -0.279 3.681 3.960 0.000 0.000 0.271 110 G C -0.323 174.675 174.900 0.163 0.000 1.099 110 G CA 0.033 45.208 45.100 0.125 0.000 0.919 110 G HN 0.626 nan 8.290 nan 0.000 0.496 111 Y N -0.238 120.084 120.300 0.037 0.000 2.299 111 Y HA 0.598 5.148 4.550 0.001 0.000 0.335 111 Y C 0.851 176.812 175.900 0.103 0.000 1.287 111 Y CA -1.591 56.545 58.100 0.061 0.000 1.424 111 Y CB 0.328 38.803 38.460 0.026 0.000 1.326 111 Y HN 0.413 nan 8.280 nan 0.000 0.567 112 F N 4.537 123.989 119.950 -0.831 0.000 2.604 112 F HA -0.051 4.476 4.527 -0.000 0.000 0.393 112 F C 0.868 176.520 175.800 -0.246 0.000 1.043 112 F CA 0.870 58.528 58.000 -0.570 0.000 1.227 112 F CB -0.060 38.473 39.000 -0.778 0.000 1.016 112 F HN 0.784 nan 8.300 nan 0.000 0.556 113 Q N 0.829 120.266 119.800 -0.604 0.000 2.362 113 Q HA -0.339 4.002 4.340 0.000 0.000 0.220 113 Q C 0.252 176.159 176.000 -0.155 0.000 0.713 113 Q CA 1.335 56.853 55.803 -0.475 0.000 1.345 113 Q CB -1.575 26.773 28.738 -0.650 0.000 1.570 113 Q HN 0.853 nan 8.270 nan 0.000 0.701 114 E N 1.628 121.804 120.200 -0.040 0.000 2.480 114 E HA 0.110 4.461 4.350 0.000 0.000 0.258 114 E C 0.236 176.861 176.600 0.042 0.000 0.984 114 E CA 1.131 57.553 56.400 0.036 0.000 0.930 114 E CB 0.553 30.302 29.700 0.082 0.000 0.936 114 E HN 0.282 nan 8.360 nan 0.000 0.466 115 T N 1.528 116.123 114.554 0.067 0.000 2.716 115 T HA 0.383 4.733 4.350 0.000 0.000 0.286 115 T C -0.838 173.869 174.700 0.012 0.000 1.052 115 T CA -0.938 61.212 62.100 0.082 0.000 1.024 115 T CB 0.997 69.882 68.868 0.029 0.000 1.349 115 T HN 0.483 nan 8.240 nan 0.000 0.525 116 H N 0.799 119.860 119.070 -0.015 0.000 2.423 116 H HA 0.405 4.961 4.556 0.001 0.000 0.237 116 H C -2.185 173.060 175.328 -0.139 0.000 1.391 116 H CA -1.811 54.197 56.048 -0.067 0.000 1.453 116 H CB 1.157 30.901 29.762 -0.031 0.000 1.484 116 H HN 0.396 nan 8.280 nan 0.000 0.505 117 P HA -0.215 nan 4.420 nan 0.000 0.218 117 P C 1.669 179.007 177.300 0.064 0.000 1.148 117 P CA 0.970 64.057 63.100 -0.023 0.000 0.822 117 P CB 0.440 32.189 31.700 0.082 0.000 0.784 118 Q N 0.218 120.009 119.800 -0.016 0.000 2.364 118 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 118 Q C 1.302 177.300 176.000 -0.003 0.000 0.970 118 Q CA 1.599 57.402 55.803 -0.001 0.000 0.888 118 Q CB -0.786 27.931 28.738 -0.035 0.000 0.951 118 Q HN 0.369 nan 8.270 nan 0.000 0.469 119 E N 0.572 120.769 120.200 -0.006 0.000 2.162 119 E HA 0.120 4.470 4.350 0.000 0.000 0.193 119 E C 2.237 178.788 176.600 -0.081 0.000 0.953 119 E CA 0.207 56.586 56.400 -0.035 0.000 0.849 119 E CB 0.067 29.747 29.700 -0.034 0.000 0.810 119 E HN 0.169 nan 8.360 nan 0.000 0.470 120 L N 0.153 121.277 121.223 -0.167 0.000 2.042 120 L HA -0.167 4.173 4.340 0.000 0.000 0.210 120 L C 1.578 178.244 176.870 -0.341 0.000 1.076 120 L CA 1.174 55.820 54.840 -0.324 0.000 0.749 120 L CB -0.207 41.499 42.059 -0.588 0.000 0.893 120 L HN 0.124 nan 8.230 nan 0.000 0.432 121 F N -1.096 118.808 119.950 -0.077 0.000 2.732 121 F HA 0.089 4.617 4.527 0.000 0.000 0.303 121 F C 2.218 177.894 175.800 -0.208 0.000 1.110 121 F CA -0.089 57.822 58.000 -0.147 0.000 1.355 121 F CB -0.387 38.518 39.000 -0.158 0.000 1.081 121 F HN -0.164 nan 8.300 nan 0.000 0.565 122 R N 0.811 121.295 120.500 -0.027 0.000 2.083 122 R HA -0.201 4.139 4.340 0.000 0.000 0.237 122 R C 2.261 178.483 176.300 -0.130 0.000 1.137 122 R CA 1.804 57.861 56.100 -0.072 0.000 0.951 122 R CB -0.303 29.968 30.300 -0.048 0.000 0.851 122 R HN 0.352 nan 8.270 nan 0.000 0.434 123 E N -0.383 119.746 120.200 -0.117 0.000 2.150 123 E HA -0.153 4.197 4.350 0.000 0.000 0.193 123 E C 0.470 176.815 176.600 -0.424 0.000 0.985 123 E CA 1.269 57.592 56.400 -0.129 0.000 0.814 123 E CB 0.110 29.862 29.700 0.087 0.000 0.752 123 E HN 0.580 nan 8.360 nan 0.000 0.466 124 C N 0.925 119.780 119.300 -0.741 0.000 2.336 124 C HA 0.572 5.032 4.460 0.000 0.000 0.332 124 C C 0.268 174.642 174.990 -1.027 0.000 1.375 124 C CA -0.449 57.916 59.018 -1.089 0.000 1.785 124 C CB -1.738 25.040 27.740 -1.603 0.000 2.407 124 C HN 0.195 nan 8.230 nan 0.000 0.562 125 S N -1.234 113.830 115.700 -1.060 0.000 2.588 125 S HA 0.488 4.958 4.470 0.000 0.000 0.269 125 S C -0.155 174.064 174.600 -0.634 0.000 1.157 125 S CA -0.441 57.170 58.200 -0.982 0.000 0.824 125 S CB 0.400 63.331 63.200 -0.449 0.000 1.126 125 S HN 0.704 nan 8.310 nan 0.000 0.464 126 H N -0.295 118.722 119.070 -0.088 0.000 2.672 126 H HA 0.383 4.939 4.556 -0.000 0.000 0.277 126 H C -0.859 174.551 175.328 0.137 0.000 1.074 126 H CA -0.291 55.804 56.048 0.077 0.000 1.173 126 H CB 0.308 30.186 29.762 0.194 0.000 1.558 126 H HN 0.627 nan 8.280 nan 0.000 0.539 127 Y N 0.746 121.134 120.300 0.145 0.000 2.436 127 Y HA 0.413 4.963 4.550 -0.000 0.000 0.327 127 Y C -1.921 173.985 175.900 0.010 0.000 1.138 127 Y CA -1.447 56.715 58.100 0.103 0.000 1.042 127 Y CB 1.963 40.517 38.460 0.157 0.000 1.302 127 Y HN 0.273 nan 8.280 nan 0.000 0.439 128 C N 7.137 126.116 119.300 -0.534 0.000 2.887 128 C HA 0.645 5.105 4.460 0.000 0.000 0.379 128 C C -1.971 172.785 174.990 -0.389 0.000 1.064 128 C CA -0.107 58.723 59.018 -0.314 0.000 1.282 128 C CB 0.077 27.730 27.740 -0.144 0.000 1.749 128 C HN 0.871 nan 8.230 nan 0.000 0.489 129 E N 3.262 123.285 120.200 -0.294 0.000 2.383 129 E HA 0.403 4.753 4.350 0.000 0.000 0.275 129 E C -1.463 175.105 176.600 -0.052 0.000 0.918 129 E CA -0.741 55.544 56.400 -0.191 0.000 0.764 129 E CB 2.332 31.898 29.700 -0.224 0.000 1.252 129 E HN 0.604 nan 8.360 nan 0.000 0.449 130 L N 1.569 122.776 121.223 -0.027 0.000 2.305 130 L HA 0.248 4.588 4.340 0.000 0.000 0.281 130 L C -0.822 176.071 176.870 0.038 0.000 1.085 130 L CA -0.452 54.394 54.840 0.009 0.000 0.813 130 L CB 1.178 43.249 42.059 0.019 0.000 1.157 130 L HN 0.287 nan 8.230 nan 0.000 0.436 131 V N 5.984 125.932 119.914 0.055 0.000 2.322 131 V HA 0.194 4.314 4.120 0.000 0.000 0.258 131 V C 1.064 177.189 176.094 0.052 0.000 1.074 131 V CA 0.167 62.501 62.300 0.058 0.000 0.909 131 V CB 0.099 31.961 31.823 0.064 0.000 1.090 131 V HN 1.028 nan 8.190 nan 0.000 0.486 132 S N 2.263 117.989 115.700 0.042 0.000 2.458 132 S HA 0.024 4.494 4.470 0.000 0.000 0.223 132 S C 0.952 175.564 174.600 0.019 0.000 1.019 132 S CA 0.571 58.791 58.200 0.033 0.000 0.937 132 S CB 0.259 63.475 63.200 0.028 0.000 0.788 132 S HN 0.690 nan 8.310 nan 0.000 0.511 133 S N 0.507 116.218 115.700 0.017 0.000 2.521 133 S HA 0.457 4.927 4.470 0.000 0.000 0.295 133 S C -2.542 172.058 174.600 -0.000 0.000 1.098 133 S CA -1.754 56.449 58.200 0.006 0.000 0.999 133 S CB 1.585 64.787 63.200 0.004 0.000 1.034 133 S HN -0.174 nan 8.310 nan 0.000 0.483 134 P HA -0.088 nan 4.420 nan 0.000 0.217 134 P C 1.009 178.278 177.300 -0.050 0.000 1.148 134 P CA 0.970 64.053 63.100 -0.029 0.000 0.828 134 P CB 0.158 31.839 31.700 -0.033 0.000 0.783 135 E N -0.288 119.890 120.200 -0.037 0.000 2.265 135 E HA -0.182 4.168 4.350 0.000 0.000 0.196 135 E C 1.913 178.493 176.600 -0.032 0.000 0.996 135 E CA 0.956 57.331 56.400 -0.043 0.000 0.832 135 E CB -0.410 29.275 29.700 -0.025 0.000 0.756 135 E HN 0.515 nan 8.360 nan 0.000 0.491 136 Q N -0.003 119.791 119.800 -0.010 0.000 2.172 136 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 136 Q C 2.160 178.170 176.000 0.016 0.000 0.964 136 Q CA 0.441 56.254 55.803 0.016 0.000 0.855 136 Q CB -0.111 28.650 28.738 0.039 0.000 0.918 136 Q HN 0.154 nan 8.270 nan 0.000 0.444 137 I N 1.313 121.874 120.570 -0.015 0.000 2.264 137 I HA -0.172 3.998 4.170 0.000 0.000 0.248 137 I C -1.189 174.956 176.117 0.047 0.000 1.111 137 I CA 1.185 62.496 61.300 0.018 0.000 1.382 137 I CB -0.592 37.413 38.000 0.008 0.000 1.060 137 I HN 0.075 nan 8.210 nan 0.000 0.418 138 P HA -0.132 nan 4.420 nan 0.000 0.217 138 P C 1.485 178.852 177.300 0.112 0.000 1.151 138 P CA 1.384 64.523 63.100 0.065 0.000 0.828 138 P CB 0.018 31.701 31.700 -0.028 0.000 0.788 139 Q N -0.804 119.035 119.800 0.066 0.000 2.049 139 Q HA -0.061 4.280 4.340 0.000 0.000 0.198 139 Q C 2.193 178.234 176.000 0.068 0.000 0.971 139 Q CA 1.106 56.948 55.803 0.065 0.000 0.833 139 Q CB -1.495 27.276 28.738 0.056 0.000 0.896 139 Q HN 0.029 nan 8.270 nan 0.000 0.434 140 V N 0.580 120.555 119.914 0.103 0.000 2.295 140 V HA -0.230 3.890 4.120 0.000 0.000 0.246 140 V C 2.047 178.178 176.094 0.061 0.000 1.049 140 V CA 1.566 63.956 62.300 0.151 0.000 1.024 140 V CB -0.523 31.423 31.823 0.205 0.000 0.648 140 V HN 0.299 nan 8.190 nan 0.000 0.447 141 L N 0.552 121.833 121.223 0.097 0.000 2.056 141 L HA -0.029 4.311 4.340 0.000 0.000 0.207 141 L C 2.438 179.332 176.870 0.040 0.000 1.078 141 L CA 2.246 57.130 54.840 0.073 0.000 0.749 141 L CB -0.922 41.226 42.059 0.148 0.000 0.901 141 L HN 0.226 nan 8.230 nan 0.000 0.433 142 A N -0.287 122.595 122.820 0.104 0.000 1.877 142 A HA -0.189 4.131 4.320 0.000 0.000 0.216 142 A C 2.251 179.875 177.584 0.067 0.000 1.186 142 A CA 2.187 54.330 52.037 0.177 0.000 0.620 142 A CB -0.843 18.254 19.000 0.162 0.000 0.822 142 A HN 0.491 nan 8.150 nan 0.000 0.443 143 I N -0.349 120.154 120.570 -0.111 0.000 2.202 143 I HA -0.225 3.945 4.170 0.000 0.000 0.242 143 I C 2.993 178.851 176.117 -0.431 0.000 1.091 143 I CA 0.929 62.061 61.300 -0.280 0.000 1.368 143 I CB -0.411 37.327 38.000 -0.436 0.000 1.058 143 I HN 0.339 nan 8.210 nan 0.000 0.410 144 A N 0.852 123.325 122.820 -0.578 0.000 1.892 144 A HA -0.276 4.044 4.320 0.000 0.000 0.218 144 A C 2.365 179.887 177.584 -0.102 0.000 1.188 144 A CA 2.115 53.946 52.037 -0.343 0.000 0.631 144 A CB -0.697 18.243 19.000 -0.100 0.000 0.822 144 A HN 0.362 nan 8.150 nan 0.000 0.447 145 M N -2.168 117.377 119.600 -0.092 0.000 2.132 145 M HA -0.090 4.390 4.480 0.000 0.000 0.263 145 M C 2.411 178.751 176.300 0.066 0.000 1.065 145 M CA 1.765 56.992 55.300 -0.121 0.000 1.122 145 M CB -0.198 32.126 32.600 -0.461 0.000 1.365 145 M HN 0.371 nan 8.290 nan 0.000 0.411 146 R N 0.626 121.255 120.500 0.216 0.000 2.081 146 R HA -0.098 4.242 4.340 0.000 0.000 0.235 146 R C 1.990 178.337 176.300 0.078 0.000 1.131 146 R CA 1.614 57.858 56.100 0.239 0.000 0.960 146 R CB -0.022 30.371 30.300 0.155 0.000 0.856 146 R HN 0.209 nan 8.270 nan 0.000 0.436 147 K N -0.677 119.715 120.400 -0.013 0.000 2.057 147 K HA -0.045 4.276 4.320 0.000 0.000 0.206 147 K C 2.032 178.619 176.600 -0.022 0.000 1.050 147 K CA 1.266 57.477 56.287 -0.126 0.000 0.935 147 K CB -0.134 32.248 32.500 -0.197 0.000 0.715 147 K HN 0.216 nan 8.250 nan 0.000 0.439 148 A N 0.828 123.766 122.820 0.197 0.000 1.883 148 A HA -0.156 4.164 4.320 0.000 0.000 0.217 148 A C 2.334 180.019 177.584 0.169 0.000 1.186 148 A CA 1.689 53.899 52.037 0.288 0.000 0.624 148 A CB -0.690 18.400 19.000 0.150 0.000 0.822 148 A HN 0.084 nan 8.150 nan 0.000 0.444 149 V N -0.417 119.568 119.914 0.120 0.000 2.283 149 V HA -0.164 3.956 4.120 0.000 0.000 0.243 149 V C 2.523 178.677 176.094 0.099 0.000 1.039 149 V CA 1.855 64.227 62.300 0.120 0.000 1.016 149 V CB -0.627 31.300 31.823 0.173 0.000 0.650 149 V HN 0.535 nan 8.190 nan 0.000 0.449 150 L N -0.255 121.014 121.223 0.076 0.000 2.162 150 L HA -0.012 4.328 4.340 0.000 0.000 0.205 150 L C 1.965 178.835 176.870 0.000 0.000 1.086 150 L CA 1.410 56.274 54.840 0.039 0.000 0.778 150 L CB -0.466 41.611 42.059 0.030 0.000 0.928 150 L HN 0.381 nan 8.230 nan 0.000 0.446 151 N N -0.027 118.643 118.700 -0.050 0.000 2.467 151 N HA 0.044 4.784 4.740 0.000 0.000 0.184 151 N C -0.493 175.048 175.510 0.052 0.000 1.106 151 N CA -0.164 52.838 53.050 -0.081 0.000 0.892 151 N CB 0.228 38.522 38.487 -0.322 0.000 0.969 151 N HN 0.068 nan 8.380 nan 0.000 0.454 152 R N 0.064 120.637 120.500 0.122 0.000 2.873 152 R HA -0.149 4.191 4.340 0.000 0.000 0.281 152 R C -0.238 176.203 176.300 0.236 0.000 0.933 152 R CA 0.266 56.462 56.100 0.160 0.000 0.712 152 R CB -1.787 28.573 30.300 0.100 0.000 1.780 152 R HN 0.463 nan 8.270 nan 0.000 0.488 153 G N -0.768 108.229 108.800 0.329 0.000 2.348 153 G HA2 0.415 4.375 3.960 0.000 0.000 0.296 153 G HA3 0.415 4.375 3.960 0.000 0.000 0.296 153 G C -1.168 173.775 174.900 0.072 0.000 1.258 153 G CA -0.550 44.673 45.100 0.204 0.000 0.868 153 G HN 0.153 nan 8.290 nan 0.000 0.488 154 V N 0.805 120.680 119.914 -0.064 0.000 2.481 154 V HA 0.662 4.783 4.120 0.000 0.000 0.286 154 V C 0.157 176.047 176.094 -0.340 0.000 1.042 154 V CA -0.284 61.898 62.300 -0.196 0.000 0.928 154 V CB 1.339 33.014 31.823 -0.247 0.000 0.986 154 V HN 0.706 nan 8.190 nan 0.000 0.462 155 S N 2.961 118.599 115.700 -0.102 0.000 2.513 155 S HA 0.739 5.209 4.470 0.000 0.000 0.299 155 S C -0.686 173.893 174.600 -0.035 0.000 1.087 155 S CA -0.554 57.666 58.200 0.033 0.000 1.012 155 S CB 2.000 65.302 63.200 0.170 0.000 1.044 155 S HN 0.440 nan 8.310 nan 0.000 0.485 156 V N 2.853 122.760 119.914 -0.011 0.000 2.540 156 V HA 0.527 4.647 4.120 0.000 0.000 0.302 156 V C -0.710 175.388 176.094 0.007 0.000 1.035 156 V CA -0.646 61.592 62.300 -0.104 0.000 0.873 156 V CB 1.827 33.503 31.823 -0.244 0.000 0.992 156 V HN 0.667 nan 8.190 nan 0.000 0.428 157 V N 5.508 125.423 119.914 0.001 0.000 2.378 157 V HA 0.435 4.555 4.120 0.000 0.000 0.288 157 V C -0.219 175.881 176.094 0.011 0.000 1.016 157 V CA -0.575 61.755 62.300 0.050 0.000 0.840 157 V CB 1.949 33.818 31.823 0.077 0.000 0.994 157 V HN 0.623 nan 8.190 nan 0.000 0.431 158 V N 6.573 126.493 119.914 0.010 0.000 2.370 158 V HA 0.476 4.597 4.120 0.000 0.000 0.279 158 V C -0.366 175.756 176.094 0.047 0.000 1.029 158 V CA -0.483 61.816 62.300 -0.001 0.000 0.870 158 V CB 1.480 33.264 31.823 -0.065 0.000 0.984 158 V HN 0.626 nan 8.190 nan 0.000 0.451 159 L N 8.982 130.253 121.223 0.080 0.000 2.427 159 L HA 0.636 4.976 4.340 0.000 0.000 0.264 159 L C -2.646 174.296 176.870 0.120 0.000 0.989 159 L CA -1.801 53.094 54.840 0.092 0.000 0.865 159 L CB 1.926 44.029 42.059 0.072 0.000 1.209 159 L HN 0.371 nan 8.230 nan 0.000 0.430 160 P HA 0.162 nan 4.420 nan 0.000 0.266 160 P C 0.838 178.158 177.300 0.034 0.000 1.195 160 P CA 0.162 63.305 63.100 0.071 0.000 0.768 160 P CB 0.870 32.577 31.700 0.012 0.000 0.838 161 G N 3.050 111.861 108.800 0.018 0.000 2.450 161 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 161 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 161 G C 1.034 175.935 174.900 0.002 0.000 1.130 161 G CA 0.729 45.837 45.100 0.015 0.000 0.760 161 G HN 0.575 nan 8.290 nan 0.000 0.557 162 D N 0.762 121.154 120.400 -0.013 0.000 2.123 162 D HA -0.087 4.553 4.640 0.000 0.000 0.200 162 D C 2.491 178.786 176.300 -0.007 0.000 0.976 162 D CA 0.938 54.928 54.000 -0.017 0.000 0.831 162 D CB -0.852 39.927 40.800 -0.035 0.000 0.974 162 D HN 0.241 nan 8.370 nan 0.000 0.469 163 V N 1.737 121.650 119.914 -0.002 0.000 2.407 163 V HA -0.189 3.931 4.120 0.000 0.000 0.248 163 V C 2.939 179.042 176.094 0.016 0.000 1.055 163 V CA 1.683 63.988 62.300 0.007 0.000 1.049 163 V CB -1.004 30.829 31.823 0.017 0.000 0.662 163 V HN 0.361 nan 8.190 nan 0.000 0.455 164 A N -0.322 122.512 122.820 0.023 0.000 1.986 164 A HA -0.175 4.145 4.320 0.000 0.000 0.220 164 A C 2.099 179.695 177.584 0.021 0.000 1.171 164 A CA 1.809 53.863 52.037 0.029 0.000 0.640 164 A CB -0.484 18.533 19.000 0.028 0.000 0.811 164 A HN 0.553 nan 8.150 nan 0.000 0.451 165 L N -1.340 119.889 121.223 0.011 0.000 2.592 165 L HA 0.094 4.434 4.340 0.000 0.000 0.227 165 L C 0.665 177.538 176.870 0.005 0.000 1.127 165 L CA -0.015 54.829 54.840 0.006 0.000 0.884 165 L CB -0.047 42.011 42.059 -0.001 0.000 1.065 165 L HN 0.205 nan 8.230 nan 0.000 0.457 166 K N 0.557 120.960 120.400 0.005 0.000 2.107 166 K HA 0.264 4.584 4.320 0.000 0.000 0.251 166 K C -2.308 174.293 176.600 0.002 0.000 1.012 166 K CA -1.848 54.439 56.287 0.000 0.000 0.920 166 K CB 0.369 32.867 32.500 -0.004 0.000 1.033 166 K HN -0.253 nan 8.250 nan 0.000 0.478 167 P HA 0.000 nan 4.420 nan 0.000 0.271 167 P C -1.076 176.213 177.300 -0.018 0.000 1.220 167 P CA -0.015 63.084 63.100 -0.003 0.000 0.768 167 P CB 0.822 32.519 31.700 -0.006 0.000 0.848 168 A N 6.057 128.866 122.820 -0.018 0.000 2.406 168 A HA 0.384 4.704 4.320 0.000 0.000 0.243 168 A C -2.046 175.481 177.584 -0.095 0.000 1.082 168 A CA -1.097 50.891 52.037 -0.081 0.000 0.786 168 A CB -1.327 17.631 19.000 -0.071 0.000 1.029 168 A HN 0.409 nan 8.150 nan 0.000 0.495 169 P HA 0.102 nan 4.420 nan 0.000 0.268 169 P C 0.275 177.529 177.300 -0.076 0.000 1.204 169 P CA 0.108 63.143 63.100 -0.108 0.000 0.768 169 P CB 0.477 32.094 31.700 -0.138 0.000 0.842 170 E N 2.055 122.234 120.200 -0.035 0.000 2.150 170 E HA -0.093 4.258 4.350 0.000 0.000 0.193 170 E C 1.913 178.517 176.600 0.007 0.000 0.985 170 E CA 1.149 57.545 56.400 -0.007 0.000 0.814 170 E CB -0.293 29.406 29.700 -0.001 0.000 0.752 170 E HN 0.633 nan 8.360 nan 0.000 0.466 171 G N 0.975 109.773 108.800 -0.003 0.000 2.985 171 G HA2 0.182 4.142 3.960 0.000 0.000 0.209 171 G HA3 0.182 4.142 3.960 0.000 0.000 0.209 171 G C 0.544 175.463 174.900 0.032 0.000 1.165 171 G CA 0.250 45.358 45.100 0.014 0.000 0.776 171 G HN 0.231 nan 8.290 nan 0.000 0.541 172 A N 0.670 123.498 122.820 0.014 0.000 2.483 172 A HA 0.512 4.832 4.320 0.000 0.000 0.238 172 A C 0.851 178.561 177.584 0.211 0.000 1.070 172 A CA 0.715 52.783 52.037 0.052 0.000 0.770 172 A CB 0.111 19.004 19.000 -0.178 0.000 1.008 172 A HN 0.546 nan 8.150 nan 0.000 0.497 173 T N 0.181 114.890 114.554 0.259 0.000 2.895 173 T HA 0.580 4.930 4.350 0.000 0.000 0.283 173 T C 0.460 175.326 174.700 0.277 0.000 1.014 173 T CA -0.551 61.695 62.100 0.244 0.000 1.037 173 T CB 0.934 69.901 68.868 0.164 0.000 1.006 173 T HN 0.467 nan 8.240 nan 0.000 0.468 174 M N 0.830 120.528 119.600 0.164 0.000 2.367 174 M HA 0.251 4.731 4.480 0.000 0.000 0.256 174 M C 0.406 176.763 176.300 0.095 0.000 1.091 174 M CA -0.272 55.028 55.300 0.000 0.000 1.049 174 M CB -0.118 32.430 32.600 -0.087 0.000 1.406 174 M HN 0.737 nan 8.290 nan 0.000 0.498 175 H N 0.851 119.963 119.070 0.069 0.000 2.848 175 H HA -0.006 4.550 4.556 0.000 0.000 0.341 175 H C -1.367 174.056 175.328 0.160 0.000 1.060 175 H CA 0.423 56.526 56.048 0.092 0.000 1.444 175 H CB 0.538 30.343 29.762 0.073 0.000 1.446 175 H HN 0.327 nan 8.280 nan 0.000 0.583 176 W N 7.739 128.636 121.300 -0.670 0.000 2.417 176 W HA 0.214 4.873 4.660 -0.001 0.000 0.315 176 W C -1.589 174.558 176.519 -0.619 0.000 1.045 176 W CA -1.100 55.938 57.345 -0.511 0.000 1.221 176 W CB 0.717 29.891 29.460 -0.478 0.000 1.309 176 W HN 0.600 nan 8.180 nan 0.000 0.453 177 Y N 6.414 126.139 120.300 -0.957 0.000 2.365 177 Y HA 0.185 4.734 4.550 -0.000 0.000 0.340 177 Y C 0.445 175.827 175.900 -0.863 0.000 1.016 177 Y CA 0.066 57.757 58.100 -0.682 0.000 1.196 177 Y CB 0.327 38.536 38.460 -0.418 0.000 1.167 177 Y HN 0.240 nan 8.280 nan 0.000 0.509 178 H N 5.643 124.155 119.070 -0.929 0.000 3.015 178 H HA 0.330 4.887 4.556 0.001 0.000 0.268 178 H C -0.367 174.747 175.328 -0.356 0.000 1.113 178 H CA 0.135 55.923 56.048 -0.434 0.000 1.479 178 H CB 0.425 30.052 29.762 -0.225 0.000 1.493 178 H HN 0.771 nan 8.280 nan 0.000 0.486 179 A N 7.148 129.985 122.820 0.028 0.000 2.260 179 A HA 0.408 4.729 4.320 0.000 0.000 0.308 179 A C -2.153 175.492 177.584 0.102 0.000 1.254 179 A CA -1.493 50.627 52.037 0.139 0.000 0.874 179 A CB 0.395 19.460 19.000 0.108 0.000 1.153 179 A HN 0.391 nan 8.150 nan 0.000 0.527 180 P HA 0.137 nan 4.420 nan 0.000 0.274 180 P C -0.360 176.969 177.300 0.049 0.000 1.256 180 P CA -0.444 62.691 63.100 0.059 0.000 0.795 180 P CB 0.384 32.108 31.700 0.041 0.000 1.038 181 Q N 1.029 120.851 119.800 0.037 0.000 2.386 181 Q HA 0.093 4.433 4.340 0.000 0.000 0.282 181 Q C -1.643 174.366 176.000 0.016 0.000 1.050 181 Q CA -0.513 55.304 55.803 0.023 0.000 0.918 181 Q CB -0.826 27.920 28.738 0.014 0.000 1.266 181 Q HN 0.437 nan 8.270 nan 0.000 0.423 182 P HA 0.181 nan 4.420 nan 0.000 0.277 182 P C -0.640 176.658 177.300 -0.002 0.000 1.271 182 P CA -0.484 62.617 63.100 0.003 0.000 0.795 182 P CB 0.605 32.303 31.700 -0.003 0.000 1.101 183 V N 0.971 120.882 119.914 -0.005 0.000 2.488 183 V HA 0.200 4.320 4.120 0.000 0.000 0.277 183 V C 0.594 176.680 176.094 -0.014 0.000 1.046 183 V CA -0.306 61.988 62.300 -0.010 0.000 0.986 183 V CB 0.988 32.806 31.823 -0.009 0.000 0.989 183 V HN 0.444 nan 8.190 nan 0.000 0.475 184 V N 4.938 124.840 119.914 -0.018 0.000 2.443 184 V HA 0.801 4.921 4.120 0.000 0.000 0.293 184 V C -0.315 175.763 176.094 -0.027 0.000 1.021 184 V CA 0.284 62.571 62.300 -0.022 0.000 0.848 184 V CB 1.904 33.714 31.823 -0.021 0.000 0.998 184 V HN 0.960 nan 8.190 nan 0.000 0.424 185 T N 7.299 121.837 114.554 -0.027 0.000 2.912 185 T HA 0.612 4.962 4.350 0.000 0.000 0.299 185 T C -2.862 171.820 174.700 -0.029 0.000 1.052 185 T CA -0.967 61.114 62.100 -0.032 0.000 0.996 185 T CB 1.877 70.727 68.868 -0.030 0.000 1.070 185 T HN 0.631 nan 8.240 nan 0.000 0.465 186 P HA 0.280 nan 4.420 nan 0.000 0.272 186 P C -0.145 177.141 177.300 -0.023 0.000 1.230 186 P CA -0.526 62.558 63.100 -0.027 0.000 0.788 186 P CB 0.467 32.149 31.700 -0.031 0.000 0.949 187 E N 0.454 120.643 120.200 -0.018 0.000 2.413 187 E HA -0.087 4.263 4.350 0.000 0.000 0.263 187 E C 1.183 177.774 176.600 -0.014 0.000 1.015 187 E CA 0.133 56.525 56.400 -0.015 0.000 0.916 187 E CB 0.280 29.974 29.700 -0.012 0.000 0.947 187 E HN 0.469 nan 8.360 nan 0.000 0.440 188 E N 2.345 122.537 120.200 -0.013 0.000 2.114 188 E HA -0.327 4.024 4.350 0.000 0.000 0.199 188 E C 1.450 178.046 176.600 -0.008 0.000 1.008 188 E CA 1.274 57.667 56.400 -0.012 0.000 0.810 188 E CB 0.191 29.885 29.700 -0.009 0.000 0.739 188 E HN 0.417 nan 8.360 nan 0.000 0.456 189 E N 0.729 120.925 120.200 -0.006 0.000 2.085 189 E HA -0.198 4.152 4.350 0.000 0.000 0.194 189 E C 1.860 178.459 176.600 -0.002 0.000 0.994 189 E CA 1.142 57.541 56.400 -0.002 0.000 0.801 189 E CB -0.067 29.631 29.700 -0.002 0.000 0.743 189 E HN 0.288 nan 8.360 nan 0.000 0.453 190 E N 0.161 120.357 120.200 -0.005 0.000 2.106 190 E HA -0.107 4.243 4.350 0.000 0.000 0.192 190 E C 2.400 178.996 176.600 -0.007 0.000 0.984 190 E CA 0.486 56.883 56.400 -0.006 0.000 0.806 190 E CB -0.279 29.416 29.700 -0.010 0.000 0.750 190 E HN 0.340 nan 8.360 nan 0.000 0.458 191 L N 0.277 121.492 121.223 -0.013 0.000 2.046 191 L HA -0.153 4.187 4.340 0.000 0.000 0.208 191 L C 2.683 179.550 176.870 -0.004 0.000 1.077 191 L CA 1.146 55.976 54.840 -0.017 0.000 0.747 191 L CB -0.370 41.673 42.059 -0.026 0.000 0.896 191 L HN 0.033 nan 8.230 nan 0.000 0.432 192 R N 0.119 120.619 120.500 0.001 0.000 2.091 192 R HA -0.159 4.181 4.340 0.000 0.000 0.238 192 R C 2.383 178.695 176.300 0.019 0.000 1.136 192 R CA 1.342 57.447 56.100 0.009 0.000 0.959 192 R CB -0.152 30.153 30.300 0.009 0.000 0.856 192 R HN 0.321 nan 8.270 nan 0.000 0.437 193 K N 0.294 120.705 120.400 0.018 0.000 2.057 193 K HA -0.157 4.164 4.320 0.000 0.000 0.207 193 K C 2.052 178.672 176.600 0.034 0.000 1.049 193 K CA 1.009 57.312 56.287 0.027 0.000 0.931 193 K CB -0.281 32.231 32.500 0.019 0.000 0.714 193 K HN 0.054 nan 8.250 nan 0.000 0.440 194 L N 1.385 122.623 121.223 0.025 0.000 2.012 194 L HA -0.145 4.195 4.340 0.000 0.000 0.210 194 L C 2.237 179.135 176.870 0.046 0.000 1.073 194 L CA 1.921 56.781 54.840 0.033 0.000 0.748 194 L CB -0.839 41.230 42.059 0.017 0.000 0.891 194 L HN 0.127 nan 8.230 nan 0.000 0.431 195 A N -1.034 121.808 122.820 0.036 0.000 1.908 195 A HA -0.313 4.007 4.320 0.000 0.000 0.218 195 A C 2.340 179.939 177.584 0.025 0.000 1.181 195 A CA 1.954 54.012 52.037 0.035 0.000 0.627 195 A CB -0.763 18.249 19.000 0.021 0.000 0.818 195 A HN 0.685 nan 8.150 nan 0.000 0.445 196 Q N -0.645 119.180 119.800 0.042 0.000 2.084 196 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 196 Q C 2.055 178.131 176.000 0.126 0.000 0.978 196 Q CA 1.439 57.289 55.803 0.078 0.000 0.844 196 Q CB -0.218 28.590 28.738 0.116 0.000 0.898 196 Q HN 0.691 nan 8.270 nan 0.000 0.426 197 L N 0.316 121.601 121.223 0.104 0.000 2.017 197 L HA -0.206 4.134 4.340 0.000 0.000 0.208 197 L C 2.234 179.154 176.870 0.083 0.000 1.073 197 L CA 1.161 56.067 54.840 0.110 0.000 0.745 197 L CB -0.199 41.903 42.059 0.072 0.000 0.894 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 L N -0.539 120.713 121.223 0.049 0.000 2.131 198 L HA -0.250 4.091 4.340 0.000 0.000 0.210 198 L C 2.739 179.580 176.870 -0.047 0.000 1.092 198 L CA 1.226 56.076 54.840 0.016 0.000 0.759 198 L CB -0.587 41.498 42.059 0.044 0.000 0.903 198 L HN 0.321 nan 8.230 nan 0.000 0.435 199 R N -0.298 120.139 120.500 -0.105 0.000 2.127 199 R HA -0.195 4.145 4.340 0.000 0.000 0.238 199 R C 1.131 177.190 176.300 -0.401 0.000 1.134 199 R CA 1.565 57.492 56.100 -0.288 0.000 0.975 199 R CB -0.021 30.037 30.300 -0.404 0.000 0.865 199 R HN 0.300 nan 8.270 nan 0.000 0.447 200 Y N -0.396 119.897 120.300 -0.011 0.000 2.607 200 Y HA 0.378 4.928 4.550 0.000 0.000 0.266 200 Y C -0.130 175.756 175.900 -0.023 0.000 1.178 200 Y CA -0.375 57.715 58.100 -0.015 0.000 1.226 200 Y CB 0.876 39.330 38.460 -0.011 0.000 1.144 200 Y HN -0.104 nan 8.280 nan 0.000 0.528 201 S N -0.613 115.123 115.700 0.061 0.000 2.578 201 S HA 0.728 5.198 4.470 0.000 0.000 0.301 201 S C -0.110 174.473 174.600 -0.028 0.000 1.091 201 S CA -0.697 57.514 58.200 0.018 0.000 1.032 201 S CB 1.834 65.037 63.200 0.004 0.000 1.064 201 S HN 0.066 nan 8.310 nan 0.000 0.508 202 S N 1.581 117.245 115.700 -0.059 0.000 2.671 202 S HA 0.528 4.998 4.470 0.000 0.000 0.299 202 S C -0.746 173.735 174.600 -0.198 0.000 1.116 202 S CA -1.079 57.063 58.200 -0.096 0.000 0.912 202 S CB 0.874 64.029 63.200 -0.075 0.000 1.130 202 S HN 0.740 nan 8.310 nan 0.000 0.501 203 N N 0.818 119.354 118.700 -0.274 0.000 2.696 203 N HA -0.150 4.590 4.740 0.000 0.000 0.256 203 N C -1.090 174.007 175.510 -0.688 0.000 1.031 203 N CA 0.576 53.179 53.050 -0.745 0.000 0.730 203 N CB -1.406 36.546 38.487 -0.891 0.000 0.894 203 N HN 0.571 nan 8.380 nan 0.000 0.544 204 I N -0.023 120.404 120.570 -0.238 0.000 2.353 204 I HA 0.538 4.708 4.170 0.000 0.000 0.293 204 I C 0.844 177.036 176.117 0.125 0.000 0.992 204 I CA -0.618 60.636 61.300 -0.077 0.000 1.268 204 I CB 1.480 39.439 38.000 -0.068 0.000 1.387 204 I HN 0.282 nan 8.210 nan 0.000 0.478 205 A N 7.267 130.170 122.820 0.139 0.000 2.380 205 A HA 0.871 5.191 4.320 0.000 0.000 0.315 205 A C -0.835 176.794 177.584 0.076 0.000 1.101 205 A CA -0.638 51.505 52.037 0.177 0.000 0.771 205 A CB 1.229 20.374 19.000 0.242 0.000 1.287 205 A HN 0.673 nan 8.150 nan 0.000 0.436 206 L N 1.580 122.829 121.223 0.043 0.000 2.307 206 L HA 0.566 4.906 4.340 0.000 0.000 0.284 206 L C -0.392 176.490 176.870 0.020 0.000 1.023 206 L CA -0.578 54.291 54.840 0.049 0.000 0.810 206 L CB 1.688 43.779 42.059 0.054 0.000 1.231 206 L HN 0.762 nan 8.230 nan 0.000 0.423 207 M N 4.111 123.728 119.600 0.029 0.000 2.066 207 M HA 0.403 4.884 4.480 0.000 0.000 0.340 207 M C -1.198 175.119 176.300 0.027 0.000 1.053 207 M CA -0.121 55.166 55.300 -0.021 0.000 0.983 207 M CB 0.621 33.200 32.600 -0.035 0.000 1.520 207 M HN 0.561 nan 8.290 nan 0.000 0.428 208 C N 3.909 123.226 119.300 0.028 0.000 2.379 208 C HA 0.980 5.440 4.460 0.000 0.000 0.323 208 C C 0.806 175.856 174.990 0.100 0.000 1.262 208 C CA -0.732 58.328 59.018 0.070 0.000 1.581 208 C CB 0.655 28.437 27.740 0.070 0.000 2.221 208 C HN 1.014 nan 8.230 nan 0.000 0.497 209 G N 0.926 109.793 108.800 0.110 0.000 3.075 209 G HA2 0.494 4.454 3.960 0.000 0.000 0.253 209 G HA3 0.494 4.454 3.960 0.000 0.000 0.253 209 G C 0.861 175.848 174.900 0.144 0.000 1.353 209 G CA 0.382 45.567 45.100 0.142 0.000 1.051 209 G HN 0.819 nan 8.290 nan 0.000 0.553 210 S N -1.236 114.569 115.700 0.175 0.000 2.507 210 S HA 0.020 4.490 4.470 0.000 0.000 0.235 210 S C 2.186 176.786 174.600 0.000 0.000 0.988 210 S CA 1.373 59.671 58.200 0.164 0.000 0.944 210 S CB -0.353 62.996 63.200 0.249 0.000 0.762 210 S HN 0.973 nan 8.310 nan 0.000 0.526 211 G N 0.338 109.155 108.800 0.028 0.000 2.498 211 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 211 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 211 G C 1.173 176.049 174.900 -0.040 0.000 1.119 211 G CA 0.823 45.914 45.100 -0.015 0.000 0.766 211 G HN 0.661 nan 8.290 nan 0.000 0.552 212 C N 1.023 120.308 119.300 -0.025 0.000 2.576 212 C HA 0.572 5.032 4.460 0.000 0.000 0.267 212 C C 1.981 176.933 174.990 -0.063 0.000 1.364 212 C CA -0.864 58.142 59.018 -0.020 0.000 1.723 212 C CB -1.448 26.309 27.740 0.027 0.000 1.778 212 C HN 0.592 nan 8.230 nan 0.000 0.572 213 A N 0.563 123.238 122.820 -0.242 0.000 2.567 213 A HA 0.399 4.719 4.320 0.000 0.000 0.240 213 A C 1.480 178.994 177.584 -0.117 0.000 1.053 213 A CA 1.176 52.966 52.037 -0.412 0.000 0.755 213 A CB -0.510 17.984 19.000 -0.844 0.000 0.978 213 A HN 1.488 nan 8.150 nan 0.000 0.507 214 G N 0.903 109.708 108.800 0.009 0.000 2.199 214 G HA2 0.047 4.008 3.960 0.000 0.000 0.254 214 G HA3 0.047 4.008 3.960 0.000 0.000 0.254 214 G C 0.760 175.692 174.900 0.054 0.000 0.982 214 G CA 0.795 45.920 45.100 0.041 0.000 0.632 214 G HN 2.200 nan 8.290 nan 0.000 0.529 215 A N -0.259 122.593 122.820 0.053 0.000 2.535 215 A HA 0.547 4.867 4.320 0.000 0.000 0.273 215 A C 1.226 178.848 177.584 0.063 0.000 1.267 215 A CA 1.135 53.196 52.037 0.039 0.000 0.940 215 A CB -0.383 18.614 19.000 -0.006 0.000 1.101 215 A HN 0.605 nan 8.150 nan 0.000 0.521 216 H N 1.277 120.358 119.070 0.019 0.000 2.289 216 H HA -0.192 4.364 4.556 0.000 0.000 0.296 216 H C 1.970 177.294 175.328 -0.006 0.000 1.091 216 H CA 2.277 58.318 56.048 -0.012 0.000 1.274 216 H CB 0.076 29.828 29.762 -0.016 0.000 1.364 216 H HN 0.569 nan 8.280 nan 0.000 0.490 217 K N 0.391 120.876 120.400 0.141 0.000 2.032 217 K HA -0.187 4.133 4.320 0.000 0.000 0.209 217 K C 2.093 178.705 176.600 0.020 0.000 1.048 217 K CA 2.034 58.377 56.287 0.093 0.000 0.927 217 K CB 0.070 32.633 32.500 0.105 0.000 0.712 217 K HN 0.251 nan 8.250 nan 0.000 0.441 218 E N 0.891 121.099 120.200 0.013 0.000 2.072 218 E HA -0.173 4.177 4.350 0.000 0.000 0.191 218 E C 1.772 178.376 176.600 0.007 0.000 0.985 218 E CA 0.860 57.261 56.400 0.001 0.000 0.801 218 E CB -0.226 29.460 29.700 -0.023 0.000 0.750 218 E HN 0.218 nan 8.360 nan 0.000 0.452 219 L N 0.109 121.315 121.223 -0.028 0.000 2.017 219 L HA -0.144 4.196 4.340 0.000 0.000 0.208 219 L C 2.056 178.910 176.870 -0.028 0.000 1.073 219 L CA 1.506 56.340 54.840 -0.010 0.000 0.745 219 L CB -0.490 41.526 42.059 -0.071 0.000 0.894 219 L HN 0.025 nan 8.230 nan 0.000 0.432 220 V N -0.224 119.616 119.914 -0.122 0.000 2.427 220 V HA -0.267 3.853 4.120 0.000 0.000 0.248 220 V C 2.601 178.678 176.094 -0.028 0.000 1.051 220 V CA 1.894 64.154 62.300 -0.067 0.000 1.048 220 V CB -0.566 31.189 31.823 -0.113 0.000 0.666 220 V HN 0.611 nan 8.190 nan 0.000 0.456 221 E N -0.459 119.742 120.200 0.002 0.000 2.072 221 E HA -0.250 4.100 4.350 0.000 0.000 0.191 221 E C 2.108 178.709 176.600 0.002 0.000 0.985 221 E CA 1.425 57.835 56.400 0.015 0.000 0.801 221 E CB -0.171 29.553 29.700 0.040 0.000 0.750 221 E HN 0.529 nan 8.360 nan 0.000 0.452 222 F N 1.335 121.203 119.950 -0.136 0.000 2.075 222 F HA -0.114 4.413 4.527 0.000 0.000 0.297 222 F C 2.102 177.767 175.800 -0.225 0.000 1.113 222 F CA 1.640 59.554 58.000 -0.143 0.000 1.218 222 F CB -0.874 38.059 39.000 -0.111 0.000 0.984 222 F HN 0.077 nan 8.300 nan 0.000 0.472 223 A N 0.268 122.842 122.820 -0.410 0.000 1.908 223 A HA -0.116 4.204 4.320 0.000 0.000 0.218 223 A C 2.509 179.543 177.584 -0.917 0.000 1.181 223 A CA 1.919 53.538 52.037 -0.698 0.000 0.627 223 A CB -1.827 16.781 19.000 -0.654 0.000 0.818 223 A HN 0.535 nan 8.150 nan 0.000 0.445 224 G N -0.820 107.411 108.800 -0.947 0.000 2.408 224 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 224 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 224 G C 1.640 176.366 174.900 -0.290 0.000 1.150 224 G CA 1.153 45.870 45.100 -0.638 0.000 0.776 224 G HN 0.577 nan 8.290 nan 0.000 0.542 225 K N 0.440 120.688 120.400 -0.253 0.000 2.025 225 K HA 0.016 4.336 4.320 0.000 0.000 0.207 225 K C 2.308 178.788 176.600 -0.199 0.000 1.049 225 K CA 1.387 57.578 56.287 -0.161 0.000 0.933 225 K CB -0.234 32.213 32.500 -0.088 0.000 0.714 225 K HN 0.506 nan 8.250 nan 0.000 0.438 226 I N -2.627 117.745 120.570 -0.330 0.000 3.883 226 I HA 0.125 4.295 4.170 0.000 0.000 0.326 226 I C -0.753 175.223 176.117 -0.234 0.000 1.283 226 I CA -0.310 60.816 61.300 -0.291 0.000 1.161 226 I CB 0.394 38.153 38.000 -0.403 0.000 1.012 226 I HN -0.049 nan 8.210 nan 0.000 0.421 227 K N 1.498 121.748 120.400 -0.250 0.000 3.393 227 K HA -0.141 4.179 4.320 0.000 0.000 0.272 227 K C -0.177 176.359 176.600 -0.108 0.000 1.004 227 K CA 0.983 57.181 56.287 -0.148 0.000 0.764 227 K CB -2.096 30.378 32.500 -0.045 0.000 1.373 227 K HN 0.652 nan 8.250 nan 0.000 0.458 228 A N 1.519 124.209 122.820 -0.216 0.000 2.287 228 A HA 0.618 4.938 4.320 0.000 0.000 0.317 228 A C -2.073 175.462 177.584 -0.082 0.000 1.220 228 A CA -1.483 50.491 52.037 -0.104 0.000 0.835 228 A CB 1.082 19.967 19.000 -0.190 0.000 1.180 228 A HN 0.025 nan 8.150 nan 0.000 0.500 229 P HA 0.253 nan 4.420 nan 0.000 0.269 229 P C -0.651 176.631 177.300 -0.030 0.000 1.215 229 P CA 0.252 63.332 63.100 -0.033 0.000 0.780 229 P CB 0.804 32.413 31.700 -0.152 0.000 0.898 230 I N 1.754 122.305 120.570 -0.031 0.000 2.404 230 I HA 0.305 4.475 4.170 0.000 0.000 0.293 230 I C 0.455 176.521 176.117 -0.086 0.000 0.992 230 I CA -0.988 60.292 61.300 -0.034 0.000 1.149 230 I CB 2.012 40.012 38.000 0.000 0.000 1.315 230 I HN 0.112 nan 8.210 nan 0.000 0.446 231 V N 6.387 126.232 119.914 -0.115 0.000 2.667 231 V HA 0.586 4.706 4.120 0.000 0.000 0.308 231 V C -0.803 175.183 176.094 -0.180 0.000 1.048 231 V CA -0.190 61.970 62.300 -0.235 0.000 0.928 231 V CB 1.729 33.353 31.823 -0.332 0.000 1.004 231 V HN 0.814 nan 8.190 nan 0.000 0.444 232 H N 4.297 123.252 119.070 -0.192 0.000 2.524 232 H HA 0.821 5.377 4.556 0.000 0.000 0.353 232 H C -0.152 175.081 175.328 -0.158 0.000 1.136 232 H CA -0.373 55.596 56.048 -0.131 0.000 1.193 232 H CB 1.776 31.496 29.762 -0.070 0.000 1.558 232 H HN 0.980 nan 8.280 nan 0.000 0.515 233 A N 2.761 125.595 122.820 0.023 0.000 2.366 233 A HA 0.121 4.441 4.320 0.000 0.000 0.249 233 A C 1.389 179.042 177.584 0.114 0.000 1.084 233 A CA -0.553 51.527 52.037 0.071 0.000 0.794 233 A CB 0.317 19.428 19.000 0.186 0.000 1.034 233 A HN 0.721 nan 8.150 nan 0.000 0.491 234 L N 0.932 122.177 121.223 0.036 0.000 2.021 234 L HA -0.192 4.148 4.340 0.000 0.000 0.215 234 L C 2.365 179.159 176.870 -0.128 0.000 1.074 234 L CA 2.097 56.857 54.840 -0.133 0.000 0.760 234 L CB -0.533 41.285 42.059 -0.401 0.000 0.889 234 L HN 0.764 nan 8.230 nan 0.000 0.433 235 R N -0.899 119.596 120.500 -0.008 0.000 2.307 235 R HA 0.063 4.403 4.340 0.000 0.000 0.199 235 R C 1.865 178.279 176.300 0.191 0.000 1.000 235 R CA 0.691 56.864 56.100 0.122 0.000 1.023 235 R CB -0.523 29.920 30.300 0.239 0.000 0.908 235 R HN 0.550 nan 8.270 nan 0.000 0.473 236 G N 1.246 110.145 108.800 0.166 0.000 2.777 236 G HA2 -0.157 3.803 3.960 0.000 0.000 0.211 236 G HA3 -0.157 3.803 3.960 0.000 0.000 0.211 236 G C 1.319 176.242 174.900 0.039 0.000 1.149 236 G CA -0.209 45.006 45.100 0.192 0.000 0.785 236 G HN 0.200 nan 8.290 nan 0.000 0.536 237 K N 1.589 121.954 120.400 -0.058 0.000 2.020 237 K HA -0.210 4.110 4.320 0.000 0.000 0.212 237 K C 2.361 178.848 176.600 -0.189 0.000 1.050 237 K CA 1.945 58.049 56.287 -0.306 0.000 0.929 237 K CB -0.252 32.170 32.500 -0.131 0.000 0.714 237 K HN 0.515 nan 8.250 nan 0.000 0.443 238 E N -0.971 119.136 120.200 -0.154 0.000 2.268 238 E HA -0.201 4.149 4.350 0.000 0.000 0.195 238 E C 1.299 177.833 176.600 -0.110 0.000 0.995 238 E CA 1.079 57.373 56.400 -0.177 0.000 0.836 238 E CB -0.158 29.379 29.700 -0.273 0.000 0.763 238 E HN 0.526 nan 8.360 nan 0.000 0.491 239 H N -0.450 118.710 119.070 0.151 0.000 2.592 239 H HA 0.208 4.764 4.556 0.000 0.000 0.265 239 H C 1.414 176.873 175.328 0.219 0.000 0.955 239 H CA 0.697 56.882 56.048 0.228 0.000 1.175 239 H CB 1.284 31.133 29.762 0.145 0.000 1.433 239 H HN 0.127 nan 8.280 nan 0.000 0.537 240 V N -0.331 119.678 119.914 0.158 0.000 3.350 240 V HA 0.012 4.132 4.120 0.000 0.000 0.246 240 V C 1.037 177.066 176.094 -0.109 0.000 1.363 240 V CA 0.073 62.376 62.300 0.005 0.000 1.162 240 V CB 1.138 32.952 31.823 -0.014 0.000 0.947 240 V HN 0.141 nan 8.190 nan 0.000 0.454 241 E N 1.414 121.536 120.200 -0.130 0.000 2.392 241 E HA 0.243 4.593 4.350 0.000 0.000 0.307 241 E C -1.105 175.576 176.600 0.135 0.000 1.505 241 E CA -0.205 56.136 56.400 -0.097 0.000 1.716 241 E CB -0.069 29.473 29.700 -0.263 0.000 1.450 241 E HN 0.687 nan 8.360 nan 0.000 0.484 242 Y N -2.925 117.415 120.300 0.067 0.000 2.641 242 Y HA 0.226 4.776 4.550 0.000 0.000 0.333 242 Y C -0.655 175.332 175.900 0.145 0.000 1.174 242 Y CA -1.679 56.454 58.100 0.055 0.000 1.057 242 Y CB 0.443 38.895 38.460 -0.013 0.000 1.322 242 Y HN -0.073 nan 8.280 nan 0.000 0.457 243 D N 1.766 122.275 120.400 0.182 0.000 2.720 243 D HA -0.234 4.406 4.640 0.000 0.000 0.229 243 D C -0.848 175.503 176.300 0.085 0.000 1.198 243 D CA 1.534 55.611 54.000 0.129 0.000 0.639 243 D CB -0.800 40.109 40.800 0.182 0.000 1.003 243 D HN 0.684 nan 8.370 nan 0.000 0.411 244 N N 0.162 118.859 118.700 -0.005 0.000 2.653 244 N HA 0.163 4.903 4.740 0.000 0.000 0.261 244 N C -2.159 173.246 175.510 -0.174 0.000 1.216 244 N CA -1.431 51.572 53.050 -0.079 0.000 0.784 244 N CB 1.312 39.745 38.487 -0.089 0.000 1.327 244 N HN -0.190 nan 8.380 nan 0.000 0.539 245 P HA 0.020 nan 4.420 nan 0.000 0.242 245 P C 0.207 177.137 177.300 -0.617 0.000 1.197 245 P CA 0.716 63.525 63.100 -0.484 0.000 0.765 245 P CB 0.045 31.387 31.700 -0.596 0.000 0.936 246 Y N -0.832 119.393 120.300 -0.125 0.000 2.478 246 Y HA 0.177 4.727 4.550 0.000 0.000 0.261 246 Y C 1.182 176.965 175.900 -0.194 0.000 1.127 246 Y CA -0.727 57.286 58.100 -0.145 0.000 1.288 246 Y CB -0.330 38.055 38.460 -0.126 0.000 1.084 246 Y HN -0.036 nan 8.280 nan 0.000 0.530 247 D N 0.778 121.100 120.400 -0.131 0.000 2.348 247 D HA 0.112 4.752 4.640 0.000 0.000 0.253 247 D C 0.244 176.257 176.300 -0.477 0.000 1.161 247 D CA 0.379 54.268 54.000 -0.185 0.000 0.876 247 D CB 1.669 42.411 40.800 -0.097 0.000 1.160 247 D HN 0.006 nan 8.370 nan 0.000 0.459 248 V N 3.366 123.033 119.914 -0.413 0.000 3.070 248 V HA 0.359 4.479 4.120 0.000 0.000 0.345 248 V C 0.965 176.897 176.094 -0.269 0.000 1.403 248 V CA 0.375 62.350 62.300 -0.541 0.000 1.155 248 V CB -0.079 31.585 31.823 -0.266 0.000 1.140 248 V HN 0.914 nan 8.190 nan 0.000 0.505 249 G N 0.809 109.439 108.800 -0.283 0.000 2.445 249 G HA2 -0.118 3.842 3.960 0.000 0.000 0.212 249 G HA3 -0.118 3.842 3.960 0.000 0.000 0.212 249 G C -0.667 173.618 174.900 -1.024 0.000 1.217 249 G CA -0.214 44.595 45.100 -0.484 0.000 1.002 249 G HN 0.158 nan 8.290 nan 0.000 0.574 250 M N 0.729 119.516 119.600 -1.356 0.000 2.619 250 M HA 0.596 5.076 4.480 0.000 0.000 0.297 250 M C 0.472 176.236 176.300 -0.893 0.000 1.229 250 M CA -0.517 54.177 55.300 -1.009 0.000 0.860 250 M CB 2.559 34.694 32.600 -0.774 0.000 1.741 250 M HN 0.902 nan 8.290 nan 0.000 0.462 251 T N -1.191 112.988 114.554 -0.625 0.000 2.855 251 T HA 0.927 5.277 4.350 0.000 0.000 0.275 251 T C 0.344 174.828 174.700 -0.360 0.000 1.022 251 T CA -0.175 61.679 62.100 -0.411 0.000 0.977 251 T CB 1.109 69.850 68.868 -0.211 0.000 1.559 251 T HN 1.098 nan 8.240 nan 0.000 0.600 252 G N -0.714 107.688 108.800 -0.663 0.000 2.756 252 G HA2 -0.132 3.828 3.960 0.000 0.000 0.678 252 G HA3 -0.132 3.828 3.960 0.000 0.000 0.678 252 G C 0.378 174.957 174.900 -0.534 0.000 1.349 252 G CA -0.264 44.157 45.100 -1.132 0.000 0.847 252 G HN 0.803 nan 8.290 nan 0.000 0.548 253 L N 0.182 121.160 121.223 -0.409 0.000 2.187 253 L HA -0.031 4.309 4.340 0.000 0.000 0.213 253 L C 2.704 179.606 176.870 0.054 0.000 1.100 253 L CA 2.099 56.941 54.840 0.004 0.000 0.765 253 L CB -0.355 41.703 42.059 -0.003 0.000 0.904 253 L HN 0.678 nan 8.230 nan 0.000 0.437 254 I N -3.677 116.855 120.570 -0.064 0.000 3.883 254 I HA 0.288 4.458 4.170 0.000 0.000 0.326 254 I C 1.302 177.386 176.117 -0.054 0.000 1.283 254 I CA -0.157 61.123 61.300 -0.035 0.000 1.161 254 I CB -0.468 37.473 38.000 -0.099 0.000 1.012 254 I HN -0.028 nan 8.210 nan 0.000 0.421 255 G N 1.751 110.443 108.800 -0.179 0.000 2.485 255 G HA2 0.453 4.413 3.960 0.000 0.000 0.260 255 G HA3 0.453 4.413 3.960 0.000 0.000 0.260 255 G C -0.521 174.097 174.900 -0.470 0.000 1.459 255 G CA -0.244 44.592 45.100 -0.440 0.000 1.060 255 G HN 0.409 nan 8.290 nan 0.000 0.546 256 F N -3.466 115.926 119.950 -0.931 0.000 2.726 256 F HA 0.534 5.061 4.527 0.000 0.000 0.324 256 F C 1.411 176.487 175.800 -1.207 0.000 1.140 256 F CA -0.516 56.910 58.000 -0.957 0.000 0.964 256 F CB 0.967 39.715 39.000 -0.419 0.000 1.399 256 F HN 0.473 nan 8.300 nan 0.000 0.491 257 S N 0.069 115.561 115.700 -0.347 0.000 2.365 257 S HA -0.247 4.223 4.470 0.000 0.000 0.225 257 S C 1.864 176.397 174.600 -0.111 0.000 1.039 257 S CA 1.913 60.059 58.200 -0.090 0.000 1.033 257 S CB -1.402 61.885 63.200 0.146 0.000 0.887 257 S HN 0.866 nan 8.310 nan 0.000 0.447 258 S N 2.234 117.940 115.700 0.012 0.000 2.356 258 S HA 0.027 4.497 4.470 0.000 0.000 0.223 258 S C 2.172 176.718 174.600 -0.090 0.000 1.032 258 S CA 1.069 59.306 58.200 0.062 0.000 1.005 258 S CB -1.743 61.584 63.200 0.212 0.000 0.867 258 S HN 0.726 nan 8.310 nan 0.000 0.449 259 G N 1.032 109.631 108.800 -0.335 0.000 2.421 259 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 259 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 259 G C 1.110 175.888 174.900 -0.202 0.000 1.171 259 G CA 0.900 45.750 45.100 -0.416 0.000 0.775 259 G HN 0.438 nan 8.290 nan 0.000 0.543 260 F N 1.329 121.141 119.950 -0.229 0.000 2.015 260 F HA -0.117 4.410 4.527 0.000 0.000 0.297 260 F C 2.801 178.558 175.800 -0.073 0.000 1.141 260 F CA 1.323 59.228 58.000 -0.158 0.000 1.192 260 F CB -1.185 37.626 39.000 -0.315 0.000 0.957 260 F HN 0.196 nan 8.300 nan 0.000 0.491 261 H N -0.885 118.343 119.070 0.262 0.000 2.387 261 H HA -0.075 4.481 4.556 0.000 0.000 0.299 261 H C 2.251 177.655 175.328 0.126 0.000 1.090 261 H CA 1.861 58.008 56.048 0.164 0.000 1.332 261 H CB -1.152 28.689 29.762 0.133 0.000 1.386 261 H HN 0.211 nan 8.280 nan 0.000 0.516 262 T N 1.462 116.119 114.554 0.171 0.000 2.746 262 T HA -0.128 4.222 4.350 0.000 0.000 0.267 262 T C 2.271 177.098 174.700 0.211 0.000 1.039 262 T CA 0.984 63.150 62.100 0.109 0.000 1.142 262 T CB -0.061 68.770 68.868 -0.061 0.000 0.866 262 T HN 0.161 nan 8.240 nan 0.000 0.444 263 M N 0.479 120.146 119.600 0.113 0.000 2.086 263 M HA 0.008 4.488 4.480 0.000 0.000 0.261 263 M C 2.337 178.725 176.300 0.147 0.000 1.067 263 M CA 1.426 56.781 55.300 0.092 0.000 1.116 263 M CB -0.723 31.872 32.600 -0.007 0.000 1.348 263 M HN 0.243 nan 8.290 nan 0.000 0.407 264 M N 0.011 119.715 119.600 0.173 0.000 2.229 264 M HA -0.147 4.334 4.480 0.000 0.000 0.264 264 M C 1.224 177.617 176.300 0.155 0.000 1.063 264 M CA 1.350 56.746 55.300 0.160 0.000 1.114 264 M CB -1.401 31.297 32.600 0.164 0.000 1.387 264 M HN 0.244 nan 8.290 nan 0.000 0.420 265 N N 0.411 119.236 118.700 0.209 0.000 2.353 265 N HA 0.150 4.890 4.740 0.000 0.000 0.185 265 N C 0.384 175.962 175.510 0.114 0.000 1.098 265 N CA 0.146 53.311 53.050 0.191 0.000 0.872 265 N CB -0.066 38.581 38.487 0.266 0.000 0.970 265 N HN 0.174 nan 8.380 nan 0.000 0.467 266 A N 0.719 123.613 122.820 0.123 0.000 2.498 266 A HA 0.060 4.380 4.320 0.000 0.000 0.239 266 A C 0.623 178.114 177.584 -0.154 0.000 1.068 266 A CA 0.124 52.075 52.037 -0.144 0.000 0.766 266 A CB 0.313 19.331 19.000 0.030 0.000 1.003 266 A HN 0.036 nan 8.150 nan 0.000 0.497 267 D N 0.108 120.348 120.400 -0.266 0.000 2.346 267 D HA 0.109 4.749 4.640 0.000 0.000 0.206 267 D C -0.129 176.116 176.300 -0.092 0.000 1.001 267 D CA 1.284 55.196 54.000 -0.147 0.000 0.871 267 D CB 0.392 41.095 40.800 -0.162 0.000 0.943 267 D HN 0.497 nan 8.370 nan 0.000 0.518 268 T N 0.693 115.184 114.554 -0.104 0.000 2.971 268 T HA 0.453 4.803 4.350 0.000 0.000 0.304 268 T C -1.227 173.468 174.700 -0.008 0.000 1.038 268 T CA -0.582 61.493 62.100 -0.041 0.000 1.007 268 T CB 2.279 71.119 68.868 -0.045 0.000 1.055 268 T HN -0.169 nan 8.240 nan 0.000 0.451 269 L N 4.036 125.281 121.223 0.037 0.000 2.381 269 L HA 0.773 5.113 4.340 0.000 0.000 0.274 269 L C -1.272 175.650 176.870 0.085 0.000 0.988 269 L CA -0.632 54.253 54.840 0.075 0.000 0.824 269 L CB 1.773 43.901 42.059 0.116 0.000 1.263 269 L HN 0.497 nan 8.230 nan 0.000 0.410 270 V N 6.339 126.310 119.914 0.095 0.000 2.334 270 V HA 0.391 4.511 4.120 0.000 0.000 0.281 270 V C 0.018 176.180 176.094 0.112 0.000 1.016 270 V CA -0.592 61.773 62.300 0.110 0.000 0.832 270 V CB 1.267 33.184 31.823 0.156 0.000 0.999 270 V HN 0.561 nan 8.190 nan 0.000 0.439 271 L N 6.463 127.753 121.223 0.111 0.000 2.278 271 L HA 0.475 4.815 4.340 0.000 0.000 0.287 271 L C -0.490 176.433 176.870 0.089 0.000 1.072 271 L CA -0.127 54.786 54.840 0.122 0.000 0.819 271 L CB 0.576 42.725 42.059 0.152 0.000 1.176 271 L HN 0.456 nan 8.230 nan 0.000 0.435 272 L N 3.829 125.101 121.223 0.082 0.000 2.295 272 L HA 0.413 4.754 4.340 0.000 0.000 0.281 272 L C 0.933 177.836 176.870 0.055 0.000 1.018 272 L CA -0.526 54.346 54.840 0.053 0.000 0.841 272 L CB 1.450 43.538 42.059 0.047 0.000 1.218 272 L HN 0.880 nan 8.230 nan 0.000 0.424 273 G N 1.742 110.568 108.800 0.043 0.000 2.371 273 G HA2 -0.252 3.708 3.960 0.000 0.000 0.299 273 G HA3 -0.252 3.708 3.960 0.000 0.000 0.299 273 G C 0.048 174.999 174.900 0.085 0.000 1.014 273 G CA 0.798 45.924 45.100 0.043 0.000 1.097 273 G HN 0.610 nan 8.290 nan 0.000 0.512 274 T N -1.403 113.221 114.554 0.117 0.000 2.903 274 T HA 0.659 5.009 4.350 0.000 0.000 0.299 274 T C 0.439 175.267 174.700 0.213 0.000 1.093 274 T CA -0.353 61.850 62.100 0.171 0.000 1.002 274 T CB 1.761 70.742 68.868 0.189 0.000 1.127 274 T HN 0.208 nan 8.240 nan 0.000 0.488 275 Q N 1.858 121.801 119.800 0.238 0.000 2.118 275 Q HA 0.275 4.615 4.340 0.000 0.000 0.219 275 Q C -0.517 175.571 176.000 0.146 0.000 0.794 275 Q CA -0.469 55.486 55.803 0.253 0.000 1.035 275 Q CB 0.429 29.295 28.738 0.213 0.000 1.177 275 Q HN 0.719 nan 8.270 nan 0.000 0.478 276 F N 3.959 123.937 119.950 0.046 0.000 2.417 276 F HA -0.066 4.461 4.527 0.000 0.000 0.412 276 F C -1.704 173.940 175.800 -0.260 0.000 0.964 276 F CA -0.643 57.310 58.000 -0.079 0.000 1.081 276 F CB 0.959 39.945 39.000 -0.023 0.000 0.909 276 F HN 0.083 nan 8.300 nan 0.000 0.522 277 P HA -0.024 nan 4.420 nan 0.000 0.257 277 P C -0.813 175.914 177.300 -0.954 0.000 1.241 277 P CA 0.513 62.764 63.100 -1.416 0.000 0.816 277 P CB 0.032 30.975 31.700 -1.262 0.000 1.150 278 Y N 0.915 120.805 120.300 -0.683 0.000 2.650 278 Y HA 0.319 4.869 4.550 0.000 0.000 0.343 278 Y C 1.900 177.962 175.900 0.271 0.000 1.078 278 Y CA -0.409 57.589 58.100 -0.171 0.000 1.356 278 Y CB -0.056 38.273 38.460 -0.218 0.000 1.204 278 Y HN -0.233 nan 8.280 nan 0.000 0.508 279 R N 1.729 122.463 120.500 0.390 0.000 2.127 279 R HA -0.190 4.150 4.340 0.000 0.000 0.238 279 R C 2.031 178.593 176.300 0.438 0.000 1.134 279 R CA 1.384 57.769 56.100 0.474 0.000 0.975 279 R CB -0.123 30.351 30.300 0.290 0.000 0.865 279 R HN 0.727 nan 8.270 nan 0.000 0.447 280 A N -0.226 122.764 122.820 0.284 0.000 2.168 280 A HA -0.031 4.289 4.320 0.000 0.000 0.215 280 A C 1.282 178.830 177.584 -0.059 0.000 1.152 280 A CA 0.683 52.752 52.037 0.053 0.000 0.716 280 A CB -0.273 18.654 19.000 -0.123 0.000 0.794 280 A HN 0.224 nan 8.150 nan 0.000 0.465 281 F N -1.965 118.118 119.950 0.221 0.000 2.765 281 F HA 0.217 4.744 4.527 0.000 0.000 0.302 281 F C 0.199 176.040 175.800 0.067 0.000 1.111 281 F CA -0.168 57.921 58.000 0.149 0.000 1.359 281 F CB -0.154 38.991 39.000 0.242 0.000 1.097 281 F HN 0.136 nan 8.300 nan 0.000 0.577 282 Y N 2.050 122.539 120.300 0.314 0.000 2.309 282 Y HA 0.267 4.817 4.550 0.000 0.000 0.327 282 Y C -1.711 174.265 175.900 0.126 0.000 1.172 282 Y CA -3.188 55.035 58.100 0.206 0.000 1.280 282 Y CB -0.177 38.402 38.460 0.199 0.000 1.234 282 Y HN -0.195 nan 8.280 nan 0.000 0.512 283 P HA -0.034 nan 4.420 nan 0.000 0.267 283 P C 0.484 177.863 177.300 0.133 0.000 1.200 283 P CA 0.104 63.298 63.100 0.157 0.000 0.772 283 P CB 0.951 32.729 31.700 0.131 0.000 0.855 284 T N -2.572 112.033 114.554 0.086 0.000 3.057 284 T HA -0.030 4.320 4.350 0.000 0.000 0.254 284 T C 0.724 175.450 174.700 0.043 0.000 1.094 284 T CA 0.583 62.720 62.100 0.062 0.000 1.088 284 T CB -0.417 68.477 68.868 0.043 0.000 0.934 284 T HN 0.441 nan 8.240 nan 0.000 0.497 285 D N 0.980 121.403 120.400 0.039 0.000 2.501 285 D HA 0.456 5.096 4.640 0.000 0.000 0.224 285 D C 0.231 176.540 176.300 0.015 0.000 1.202 285 D CA -0.515 53.498 54.000 0.022 0.000 0.829 285 D CB 0.088 40.897 40.800 0.015 0.000 1.023 285 D HN 0.532 nan 8.370 nan 0.000 0.499 286 A N 0.137 122.971 122.820 0.024 0.000 2.354 286 A HA 0.607 4.927 4.320 0.000 0.000 0.321 286 A C -0.336 177.257 177.584 0.016 0.000 1.125 286 A CA -0.895 51.151 52.037 0.014 0.000 0.799 286 A CB 1.543 20.558 19.000 0.025 0.000 1.293 286 A HN -0.002 nan 8.150 nan 0.000 0.452 287 K N 0.911 121.316 120.400 0.007 0.000 2.379 287 K HA 0.436 4.756 4.320 0.000 0.000 0.284 287 K C -1.038 175.576 176.600 0.023 0.000 1.044 287 K CA 0.565 56.859 56.287 0.011 0.000 0.974 287 K CB -0.148 32.356 32.500 0.008 0.000 0.962 287 K HN 0.494 nan 8.250 nan 0.000 0.474 288 I N 6.229 126.813 120.570 0.023 0.000 2.406 288 I HA 0.358 4.528 4.170 0.000 0.000 0.290 288 I C -0.395 175.738 176.117 0.026 0.000 0.999 288 I CA -0.819 60.500 61.300 0.032 0.000 1.124 288 I CB 1.408 39.420 38.000 0.019 0.000 1.289 288 I HN 0.464 nan 8.210 nan 0.000 0.441 289 I N 5.670 126.265 120.570 0.041 0.000 2.433 289 I HA 0.395 4.565 4.170 0.000 0.000 0.292 289 I C -0.487 175.656 176.117 0.043 0.000 1.001 289 I CA -0.460 60.863 61.300 0.038 0.000 1.119 289 I CB 1.990 40.020 38.000 0.051 0.000 1.289 289 I HN 0.560 nan 8.210 nan 0.000 0.438 290 Q N 6.551 126.367 119.800 0.028 0.000 2.323 290 Q HA 0.656 4.996 4.340 0.000 0.000 0.271 290 Q C -1.778 174.232 176.000 0.016 0.000 1.048 290 Q CA -0.567 55.255 55.803 0.031 0.000 0.792 290 Q CB 2.295 31.048 28.738 0.025 0.000 1.280 290 Q HN 0.609 nan 8.270 nan 0.000 0.441 291 I N 3.117 123.696 120.570 0.015 0.000 2.436 291 I HA 0.525 4.695 4.170 0.000 0.000 0.289 291 I C -0.822 175.294 176.117 -0.002 0.000 1.010 291 I CA -0.634 60.663 61.300 -0.006 0.000 1.098 291 I CB 1.794 39.776 38.000 -0.029 0.000 1.266 291 I HN 0.628 nan 8.210 nan 0.000 0.434 292 D N 4.805 125.199 120.400 -0.010 0.000 2.654 292 D HA 0.315 4.955 4.640 0.000 0.000 0.231 292 D C 0.327 176.613 176.300 -0.023 0.000 1.239 292 D CA -0.462 53.532 54.000 -0.011 0.000 0.790 292 D CB 2.544 43.344 40.800 0.001 0.000 1.480 292 D HN 0.531 nan 8.370 nan 0.000 0.442 293 I N -0.515 120.035 120.570 -0.033 0.000 3.251 293 I HA 0.194 4.364 4.170 0.000 0.000 0.277 293 I C 0.691 176.786 176.117 -0.036 0.000 1.268 293 I CA 0.104 61.382 61.300 -0.036 0.000 1.449 293 I CB -0.110 37.864 38.000 -0.044 0.000 1.083 293 I HN -0.038 nan 8.210 nan 0.000 0.464 294 N N 1.860 120.536 118.700 -0.039 0.000 2.476 294 N HA 0.301 5.041 4.740 0.000 0.000 0.257 294 N C -1.987 173.511 175.510 -0.020 0.000 0.970 294 N CA -2.492 50.536 53.050 -0.035 0.000 0.938 294 N CB 1.727 40.181 38.487 -0.055 0.000 1.144 294 N HN -0.198 nan 8.380 nan 0.000 0.500 295 P HA -0.093 nan 4.420 nan 0.000 0.218 295 P C 0.676 177.969 177.300 -0.011 0.000 1.146 295 P CA 1.058 64.150 63.100 -0.012 0.000 0.813 295 P CB 0.277 31.971 31.700 -0.009 0.000 0.778 296 A N -1.072 121.744 122.820 -0.006 0.000 2.121 296 A HA -0.078 4.242 4.320 0.000 0.000 0.218 296 A C 2.159 179.737 177.584 -0.010 0.000 1.154 296 A CA 1.511 53.547 52.037 -0.003 0.000 0.679 296 A CB -1.071 17.938 19.000 0.015 0.000 0.795 296 A HN 0.132 nan 8.150 nan 0.000 0.458 297 S N -0.560 115.138 115.700 -0.003 0.000 2.501 297 S HA 0.219 4.689 4.470 0.000 0.000 0.220 297 S C 0.596 175.193 174.600 -0.006 0.000 0.997 297 S CA -0.141 58.067 58.200 0.012 0.000 0.919 297 S CB -0.178 63.041 63.200 0.032 0.000 0.778 297 S HN 0.508 nan 8.310 nan 0.000 0.523 298 I N 2.219 122.778 120.570 -0.017 0.000 2.421 298 I HA 0.258 4.428 4.170 0.000 0.000 0.291 298 I C 1.286 177.374 176.117 -0.048 0.000 1.089 298 I CA 0.084 61.370 61.300 -0.022 0.000 1.354 298 I CB 0.283 38.273 38.000 -0.017 0.000 1.413 298 I HN 0.363 nan 8.210 nan 0.000 0.513 299 G N 4.517 113.279 108.800 -0.063 0.000 2.143 299 G HA2 -0.301 3.659 3.960 0.000 0.000 0.249 299 G HA3 -0.301 3.659 3.960 0.000 0.000 0.249 299 G C 0.973 175.784 174.900 -0.149 0.000 0.981 299 G CA 0.296 45.340 45.100 -0.093 0.000 0.665 299 G HN 0.783 nan 8.290 nan 0.000 0.528 300 A N -0.500 122.195 122.820 -0.208 0.000 2.014 300 A HA 0.208 4.528 4.320 0.000 0.000 0.218 300 A C 1.564 178.713 177.584 -0.724 0.000 1.163 300 A CA 1.866 53.633 52.037 -0.451 0.000 0.652 300 A CB -0.231 18.457 19.000 -0.520 0.000 0.808 300 A HN 0.706 nan 8.150 nan 0.000 0.449 301 H N -1.431 117.614 119.070 -0.043 0.000 2.885 301 H HA 0.288 4.844 4.556 0.000 0.000 0.254 301 H C -0.269 174.919 175.328 -0.233 0.000 1.185 301 H CA 0.624 56.651 56.048 -0.035 0.000 1.029 301 H CB 0.135 29.966 29.762 0.114 0.000 1.743 301 H HN 0.556 nan 8.280 nan 0.000 0.632 302 S N 0.235 115.794 115.700 -0.236 0.000 2.595 302 S HA 0.340 4.810 4.470 0.000 0.000 0.270 302 S C -0.824 173.671 174.600 -0.175 0.000 1.145 302 S CA -1.190 56.818 58.200 -0.319 0.000 0.825 302 S CB 2.503 65.255 63.200 -0.746 0.000 1.107 302 S HN 0.307 nan 8.310 nan 0.000 0.461 303 K N 0.264 120.594 120.400 -0.117 0.000 2.276 303 K HA 0.626 4.946 4.320 0.000 0.000 0.259 303 K C -0.863 175.693 176.600 -0.073 0.000 1.001 303 K CA -0.631 55.614 56.287 -0.071 0.000 0.927 303 K CB 0.386 32.864 32.500 -0.038 0.000 0.969 303 K HN 0.462 nan 8.250 nan 0.000 0.490 304 V N 2.256 122.142 119.914 -0.047 0.000 2.524 304 V HA 0.064 4.184 4.120 0.000 0.000 0.297 304 V C -0.280 175.803 176.094 -0.017 0.000 1.035 304 V CA -0.703 61.578 62.300 -0.032 0.000 0.867 304 V CB 1.528 33.331 31.823 -0.032 0.000 1.004 304 V HN 0.934 nan 8.190 nan 0.000 0.426 305 D N 3.443 123.839 120.400 -0.007 0.000 2.271 305 D HA 0.112 4.752 4.640 0.000 0.000 0.206 305 D C 0.433 176.733 176.300 0.001 0.000 0.967 305 D CA 0.993 54.991 54.000 -0.002 0.000 0.867 305 D CB 0.876 41.677 40.800 0.003 0.000 0.960 305 D HN 0.425 nan 8.370 nan 0.000 0.509 306 M N 0.619 120.221 119.600 0.004 0.000 2.277 306 M HA 0.458 4.938 4.480 0.000 0.000 0.282 306 M C -2.179 174.123 176.300 0.004 0.000 1.074 306 M CA -0.417 54.887 55.300 0.005 0.000 0.954 306 M CB 2.459 35.066 32.600 0.013 0.000 1.672 306 M HN -0.200 nan 8.290 nan 0.000 0.471 307 A N 4.908 127.727 122.820 -0.002 0.000 2.342 307 A HA 0.900 5.220 4.320 0.000 0.000 0.323 307 A C -1.795 175.785 177.584 -0.007 0.000 1.125 307 A CA -0.569 51.465 52.037 -0.004 0.000 0.785 307 A CB 1.118 20.112 19.000 -0.009 0.000 1.221 307 A HN 0.737 nan 8.150 nan 0.000 0.463 308 L N 1.860 123.077 121.223 -0.009 0.000 2.431 308 L HA 0.504 4.844 4.340 0.000 0.000 0.266 308 L C -0.503 176.356 176.870 -0.019 0.000 0.978 308 L CA -0.490 54.340 54.840 -0.016 0.000 0.822 308 L CB 2.048 44.094 42.059 -0.022 0.000 1.310 308 L HN 0.397 nan 8.230 nan 0.000 0.409 309 V N 1.858 121.760 119.914 -0.020 0.000 2.406 309 V HA 0.931 5.051 4.120 0.000 0.000 0.272 309 V C 0.534 176.612 176.094 -0.027 0.000 1.043 309 V CA -0.072 62.215 62.300 -0.022 0.000 0.915 309 V CB 0.760 32.572 31.823 -0.019 0.000 0.988 309 V HN 0.919 nan 8.190 nan 0.000 0.466 310 G N 3.393 112.174 108.800 -0.031 0.000 2.489 310 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 310 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 310 G C -1.714 173.162 174.900 -0.040 0.000 1.487 310 G CA -0.769 44.309 45.100 -0.037 0.000 0.795 310 G HN 0.772 nan 8.290 nan 0.000 0.513 311 D N 0.224 120.600 120.400 -0.040 0.000 2.304 311 D HA 0.311 4.951 4.640 0.000 0.000 0.250 311 D C 1.507 177.776 176.300 -0.052 0.000 1.107 311 D CA -0.701 53.274 54.000 -0.041 0.000 0.885 311 D CB 0.658 41.437 40.800 -0.034 0.000 1.192 311 D HN 0.101 nan 8.370 nan 0.000 0.436 312 I N 3.068 123.607 120.570 -0.052 0.000 2.179 312 I HA -0.194 3.976 4.170 0.000 0.000 0.242 312 I C 2.205 178.277 176.117 -0.075 0.000 1.088 312 I CA 1.352 62.612 61.300 -0.067 0.000 1.357 312 I CB -1.192 36.776 38.000 -0.053 0.000 1.051 312 I HN 0.713 nan 8.210 nan 0.000 0.409 313 K N 0.989 121.357 120.400 -0.052 0.000 2.009 313 K HA -0.174 4.146 4.320 0.000 0.000 0.210 313 K C 2.311 178.880 176.600 -0.052 0.000 1.049 313 K CA 2.133 58.394 56.287 -0.044 0.000 0.929 313 K CB 0.069 32.556 32.500 -0.023 0.000 0.714 313 K HN 0.172 nan 8.250 nan 0.000 0.440 314 S N 0.146 115.817 115.700 -0.047 0.000 2.368 314 S HA -0.111 4.359 4.470 0.000 0.000 0.225 314 S C 1.925 176.487 174.600 -0.064 0.000 1.030 314 S CA 1.815 59.988 58.200 -0.046 0.000 0.999 314 S CB -0.394 62.783 63.200 -0.037 0.000 0.844 314 S HN 0.460 nan 8.310 nan 0.000 0.459 315 T N 3.105 117.611 114.554 -0.080 0.000 2.708 315 T HA 0.019 4.370 4.350 0.000 0.000 0.266 315 T C 1.784 176.392 174.700 -0.152 0.000 1.037 315 T CA 1.034 63.071 62.100 -0.105 0.000 1.146 315 T CB -0.498 68.303 68.868 -0.112 0.000 0.865 315 T HN 0.246 nan 8.240 nan 0.000 0.435 316 L N 0.245 121.356 121.223 -0.187 0.000 2.083 316 L HA -0.076 4.264 4.340 0.000 0.000 0.209 316 L C 2.917 179.697 176.870 -0.150 0.000 1.083 316 L CA 1.320 56.007 54.840 -0.255 0.000 0.752 316 L CB -0.493 41.405 42.059 -0.267 0.000 0.899 316 L HN 0.166 nan 8.230 nan 0.000 0.433 317 R N -0.164 120.280 120.500 -0.093 0.000 2.096 317 R HA -0.132 4.208 4.340 0.000 0.000 0.235 317 R C 2.365 178.635 176.300 -0.051 0.000 1.127 317 R CA 1.414 57.481 56.100 -0.055 0.000 0.968 317 R CB -0.321 29.958 30.300 -0.036 0.000 0.861 317 R HN 0.358 nan 8.270 nan 0.000 0.440 318 A N 0.354 123.138 122.820 -0.060 0.000 2.016 318 A HA -0.063 4.257 4.320 0.000 0.000 0.217 318 A C 1.921 179.473 177.584 -0.053 0.000 1.162 318 A CA 0.608 52.616 52.037 -0.048 0.000 0.662 318 A CB -0.157 18.816 19.000 -0.046 0.000 0.812 318 A HN 0.221 nan 8.150 nan 0.000 0.450 319 L N -0.409 120.762 121.223 -0.086 0.000 2.095 319 L HA 0.068 4.408 4.340 0.000 0.000 0.204 319 L C 2.179 179.024 176.870 -0.041 0.000 1.080 319 L CA 1.335 56.123 54.840 -0.086 0.000 0.759 319 L CB -0.524 41.427 42.059 -0.180 0.000 0.914 319 L HN 0.354 nan 8.230 nan 0.000 0.439 320 L N 0.071 121.269 121.223 -0.042 0.000 2.021 320 L HA -0.223 4.117 4.340 0.000 0.000 0.215 320 L C -0.329 176.556 176.870 0.025 0.000 1.074 320 L CA 1.813 56.668 54.840 0.024 0.000 0.760 320 L CB -1.831 40.242 42.059 0.022 0.000 0.889 320 L HN 0.289 nan 8.230 nan 0.000 0.433 321 P HA -0.109 nan 4.420 nan 0.000 0.226 321 P C 1.584 178.888 177.300 0.006 0.000 1.153 321 P CA 1.161 64.264 63.100 0.006 0.000 0.777 321 P CB 0.081 31.780 31.700 -0.001 0.000 0.794 322 L N -2.035 119.191 121.223 0.006 0.000 2.446 322 L HA 0.062 4.402 4.340 0.000 0.000 0.219 322 L C 0.626 177.503 176.870 0.011 0.000 1.116 322 L CA 0.159 55.002 54.840 0.005 0.000 0.844 322 L CB -0.115 41.945 42.059 0.002 0.000 0.970 322 L HN -0.239 nan 8.230 nan 0.000 0.457 323 V N 0.822 120.754 119.914 0.029 0.000 2.406 323 V HA 0.102 4.223 4.120 0.000 0.000 0.272 323 V C 0.381 176.480 176.094 0.008 0.000 1.043 323 V CA -0.549 61.774 62.300 0.038 0.000 0.915 323 V CB 1.378 33.270 31.823 0.115 0.000 0.988 323 V HN 0.152 nan 8.190 nan 0.000 0.466 324 E N 3.412 123.599 120.200 -0.022 0.000 2.338 324 E HA 0.133 4.483 4.350 0.000 0.000 0.272 324 E C 0.080 176.653 176.600 -0.046 0.000 1.029 324 E CA -0.308 56.069 56.400 -0.038 0.000 0.872 324 E CB 0.758 30.420 29.700 -0.063 0.000 1.015 324 E HN 0.674 nan 8.360 nan 0.000 0.417 325 E N 3.262 123.438 120.200 -0.039 0.000 2.376 325 E HA -0.013 4.337 4.350 0.000 0.000 0.266 325 E C -0.661 175.905 176.600 -0.057 0.000 1.009 325 E CA 0.153 56.524 56.400 -0.048 0.000 0.902 325 E CB 0.571 30.252 29.700 -0.032 0.000 0.972 325 E HN 0.241 nan 8.360 nan 0.000 0.439 326 K N 2.251 122.609 120.400 -0.069 0.000 2.156 326 K HA 0.312 4.632 4.320 0.000 0.000 0.271 326 K C 0.166 176.740 176.600 -0.043 0.000 0.995 326 K CA -0.283 55.966 56.287 -0.063 0.000 0.890 326 K CB 1.836 34.290 32.500 -0.077 0.000 1.073 326 K HN 0.464 nan 8.250 nan 0.000 0.454 327 A N 1.664 124.466 122.820 -0.030 0.000 2.030 327 A HA -0.073 4.248 4.320 0.000 0.000 0.215 327 A C 0.604 178.185 177.584 -0.006 0.000 1.164 327 A CA 0.647 52.675 52.037 -0.015 0.000 0.697 327 A CB -0.121 18.872 19.000 -0.011 0.000 0.827 327 A HN 0.758 nan 8.150 nan 0.000 0.457 328 D N 0.750 121.145 120.400 -0.007 0.000 2.338 328 D HA 0.200 4.840 4.640 0.000 0.000 0.255 328 D C 0.843 177.156 176.300 0.022 0.000 1.237 328 D CA -0.113 53.891 54.000 0.008 0.000 0.883 328 D CB 0.362 41.165 40.800 0.005 0.000 1.087 328 D HN 0.469 nan 8.370 nan 0.000 0.485 329 R N 2.274 122.794 120.500 0.035 0.000 2.596 329 R HA 0.267 4.607 4.340 0.000 0.000 0.369 329 R C 1.026 177.365 176.300 0.064 0.000 1.042 329 R CA -0.568 55.561 56.100 0.049 0.000 1.120 329 R CB 0.200 30.523 30.300 0.039 0.000 1.353 329 R HN 0.116 nan 8.270 nan 0.000 0.564 330 K N 0.620 121.066 120.400 0.077 0.000 2.032 330 K HA -0.133 4.187 4.320 0.000 0.000 0.209 330 K C 1.327 178.001 176.600 0.123 0.000 1.048 330 K CA 1.859 58.197 56.287 0.085 0.000 0.927 330 K CB -0.241 32.309 32.500 0.085 0.000 0.712 330 K HN 0.091 nan 8.250 nan 0.000 0.441 331 F N 1.712 121.663 119.950 0.002 0.000 2.102 331 F HA -0.189 4.338 4.527 0.000 0.000 0.298 331 F C 1.959 177.766 175.800 0.012 0.000 1.105 331 F CA 1.054 59.057 58.000 0.005 0.000 1.239 331 F CB -0.480 38.517 39.000 -0.005 0.000 0.991 331 F HN -0.066 nan 8.300 nan 0.000 0.474 332 L N 0.732 121.946 121.223 -0.015 0.000 2.012 332 L HA -0.220 4.120 4.340 0.000 0.000 0.210 332 L C 1.962 178.777 176.870 -0.091 0.000 1.073 332 L CA 2.233 57.017 54.840 -0.093 0.000 0.748 332 L CB -1.273 40.805 42.059 0.032 0.000 0.891 332 L HN 0.053 nan 8.230 nan 0.000 0.431 333 D N -0.419 119.964 120.400 -0.030 0.000 2.144 333 D HA -0.209 4.431 4.640 0.000 0.000 0.199 333 D C 2.151 178.428 176.300 -0.038 0.000 0.984 333 D CA 1.303 55.291 54.000 -0.019 0.000 0.834 333 D CB -0.038 40.765 40.800 0.005 0.000 0.955 333 D HN 0.262 nan 8.370 nan 0.000 0.465 334 K N 1.087 121.451 120.400 -0.059 0.000 2.057 334 K HA -0.002 4.318 4.320 0.000 0.000 0.206 334 K C 1.821 178.363 176.600 -0.097 0.000 1.050 334 K CA 1.400 57.651 56.287 -0.059 0.000 0.935 334 K CB -0.481 31.997 32.500 -0.037 0.000 0.715 334 K HN 0.004 nan 8.250 nan 0.000 0.439 335 A N 0.715 123.404 122.820 -0.219 0.000 1.902 335 A HA -0.105 4.215 4.320 0.000 0.000 0.217 335 A C 2.216 179.770 177.584 -0.050 0.000 1.181 335 A CA 1.615 53.532 52.037 -0.201 0.000 0.623 335 A CB -0.715 18.061 19.000 -0.372 0.000 0.818 335 A HN 0.330 nan 8.150 nan 0.000 0.443 336 L N -1.042 120.157 121.223 -0.041 0.000 2.083 336 L HA -0.184 4.156 4.340 0.000 0.000 0.209 336 L C 2.644 179.570 176.870 0.093 0.000 1.083 336 L CA 1.704 56.567 54.840 0.039 0.000 0.752 336 L CB -0.430 41.632 42.059 0.003 0.000 0.899 336 L HN 0.568 nan 8.230 nan 0.000 0.433 337 E N 0.056 120.281 120.200 0.041 0.000 2.072 337 E HA -0.266 4.084 4.350 0.000 0.000 0.191 337 E C 1.764 178.396 176.600 0.053 0.000 0.985 337 E CA 1.204 57.627 56.400 0.038 0.000 0.801 337 E CB 0.109 29.819 29.700 0.017 0.000 0.750 337 E HN 0.320 nan 8.360 nan 0.000 0.452 338 D N -0.476 119.963 120.400 0.066 0.000 2.144 338 D HA -0.197 4.443 4.640 0.000 0.000 0.199 338 D C 1.733 178.108 176.300 0.125 0.000 0.984 338 D CA 0.787 54.844 54.000 0.096 0.000 0.834 338 D CB -0.222 40.652 40.800 0.124 0.000 0.955 338 D HN 0.252 nan 8.370 nan 0.000 0.465 339 Y N 1.540 121.849 120.300 0.015 0.000 2.181 339 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 339 Y C 2.329 178.239 175.900 0.017 0.000 1.146 339 Y CA 1.792 59.911 58.100 0.033 0.000 1.164 339 Y CB -0.218 38.251 38.460 0.016 0.000 0.982 339 Y HN -0.123 nan 8.280 nan 0.000 0.515 340 R N 0.061 120.521 120.500 -0.067 0.000 2.091 340 R HA -0.173 4.167 4.340 0.000 0.000 0.238 340 R C 1.808 178.011 176.300 -0.163 0.000 1.136 340 R CA 1.600 57.605 56.100 -0.158 0.000 0.959 340 R CB -0.388 29.890 30.300 -0.037 0.000 0.856 340 R HN 0.382 nan 8.270 nan 0.000 0.437 341 D N 0.518 120.869 120.400 -0.082 0.000 2.097 341 D HA -0.122 4.519 4.640 0.000 0.000 0.195 341 D C 1.864 178.105 176.300 -0.097 0.000 0.989 341 D CA 1.590 55.554 54.000 -0.060 0.000 0.827 341 D CB -0.316 40.483 40.800 -0.001 0.000 0.966 341 D HN 0.252 nan 8.370 nan 0.000 0.456 342 A N 1.332 124.088 122.820 -0.106 0.000 1.902 342 A HA -0.176 4.144 4.320 0.000 0.000 0.217 342 A C 2.166 179.561 177.584 -0.316 0.000 1.181 342 A CA 1.145 53.103 52.037 -0.133 0.000 0.623 342 A CB -0.298 18.719 19.000 0.029 0.000 0.818 342 A HN 0.040 nan 8.150 nan 0.000 0.443 343 R N -0.185 120.039 120.500 -0.461 0.000 2.096 343 R HA -0.140 4.200 4.340 0.000 0.000 0.235 343 R C 2.213 178.341 176.300 -0.288 0.000 1.127 343 R CA 1.682 57.489 56.100 -0.490 0.000 0.968 343 R CB -0.534 29.411 30.300 -0.591 0.000 0.861 343 R HN 0.711 nan 8.270 nan 0.000 0.440 344 K N 0.106 120.376 120.400 -0.216 0.000 2.097 344 K HA -0.090 4.230 4.320 0.000 0.000 0.205 344 K C 2.071 178.608 176.600 -0.104 0.000 1.050 344 K CA 1.496 57.704 56.287 -0.132 0.000 0.938 344 K CB -0.288 32.153 32.500 -0.099 0.000 0.718 344 K HN 0.206 nan 8.250 nan 0.000 0.442 345 G N 1.421 110.154 108.800 -0.111 0.000 2.421 345 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 345 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 345 G C 1.344 176.201 174.900 -0.072 0.000 1.171 345 G CA 0.468 45.523 45.100 -0.075 0.000 0.775 345 G HN 0.155 nan 8.290 nan 0.000 0.543 346 L N 1.297 122.435 121.223 -0.142 0.000 2.012 346 L HA -0.064 4.276 4.340 0.000 0.000 0.210 346 L C 2.335 179.253 176.870 0.080 0.000 1.073 346 L CA 1.661 56.437 54.840 -0.107 0.000 0.748 346 L CB -0.818 40.994 42.059 -0.412 0.000 0.891 346 L HN 0.145 nan 8.230 nan 0.000 0.431 347 D N -0.697 119.705 120.400 0.002 0.000 2.178 347 D HA -0.148 4.492 4.640 0.000 0.000 0.202 347 D C 1.761 178.068 176.300 0.012 0.000 0.974 347 D CA 0.874 54.898 54.000 0.040 0.000 0.841 347 D CB -0.099 40.689 40.800 -0.019 0.000 0.953 347 D HN 0.309 nan 8.370 nan 0.000 0.478 348 D N -0.063 120.326 120.400 -0.019 0.000 2.219 348 D HA -0.045 4.595 4.640 0.000 0.000 0.205 348 D C 2.039 178.301 176.300 -0.062 0.000 0.970 348 D CA 0.280 54.257 54.000 -0.039 0.000 0.851 348 D CB -0.016 40.759 40.800 -0.042 0.000 0.943 348 D HN 0.265 nan 8.370 nan 0.000 0.488 349 L N 0.035 121.226 121.223 -0.054 0.000 2.478 349 L HA 0.072 4.413 4.340 0.000 0.000 0.223 349 L C 1.327 178.093 176.870 -0.173 0.000 1.140 349 L CA 0.215 54.975 54.840 -0.134 0.000 0.842 349 L CB 0.006 42.023 42.059 -0.071 0.000 0.953 349 L HN -0.110 nan 8.230 nan 0.000 0.452 350 A N 0.082 122.844 122.820 -0.097 0.000 3.282 350 A HA 0.285 4.605 4.320 0.000 0.000 0.287 350 A C 0.009 177.619 177.584 0.043 0.000 1.366 350 A CA -0.338 51.640 52.037 -0.098 0.000 1.069 350 A CB -0.333 18.547 19.000 -0.199 0.000 1.109 350 A HN -0.079 nan 8.150 nan 0.000 0.638 351 K N 1.325 121.700 120.400 -0.041 0.000 2.208 351 K HA 0.530 4.850 4.320 0.000 0.000 0.247 351 K C -3.033 173.243 176.600 -0.540 0.000 0.953 351 K CA -2.382 53.793 56.287 -0.187 0.000 0.837 351 K CB 1.566 33.994 32.500 -0.120 0.000 1.131 351 K HN 0.154 nan 8.250 nan 0.000 0.431 352 P HA 0.139 nan 4.420 nan 0.000 0.272 352 P C -0.462 176.577 177.300 -0.434 0.000 1.223 352 P CA -0.195 62.322 63.100 -0.971 0.000 0.784 352 P CB 1.027 32.280 31.700 -0.745 0.000 0.923 353 S N -0.270 115.212 115.700 -0.365 0.000 2.596 353 S HA 0.235 4.705 4.470 0.000 0.000 0.270 353 S C 0.397 174.875 174.600 -0.202 0.000 1.155 353 S CA -0.486 57.569 58.200 -0.241 0.000 0.827 353 S CB 1.302 64.350 63.200 -0.252 0.000 1.130 353 S HN 0.356 nan 8.310 nan 0.000 0.467 354 E N 0.591 120.705 120.200 -0.143 0.000 2.385 354 E HA 0.133 4.483 4.350 0.000 0.000 0.194 354 E C 1.097 177.630 176.600 -0.112 0.000 1.013 354 E CA 0.284 56.616 56.400 -0.113 0.000 0.866 354 E CB 0.176 29.827 29.700 -0.082 0.000 0.832 354 E HN 0.358 nan 8.360 nan 0.000 0.500 355 K N 0.434 120.757 120.400 -0.128 0.000 2.001 355 K HA 0.069 4.389 4.320 0.000 0.000 0.208 355 K C 0.141 176.660 176.600 -0.136 0.000 1.048 355 K CA 1.122 57.341 56.287 -0.114 0.000 0.932 355 K CB 0.291 32.732 32.500 -0.099 0.000 0.715 355 K HN 0.102 nan 8.250 nan 0.000 0.437 356 A N -0.885 121.803 122.820 -0.220 0.000 2.567 356 A HA 0.441 4.761 4.320 0.000 0.000 0.291 356 A C -1.492 175.895 177.584 -0.328 0.000 1.048 356 A CA -0.859 51.053 52.037 -0.207 0.000 0.661 356 A CB 0.496 19.407 19.000 -0.148 0.000 1.288 356 A HN 0.061 nan 8.150 nan 0.000 0.424 357 I N 2.956 123.394 120.570 -0.220 0.000 2.312 357 I HA 0.237 4.407 4.170 0.000 0.000 0.291 357 I C -0.233 175.770 176.117 -0.190 0.000 1.031 357 I CA -0.560 60.620 61.300 -0.200 0.000 1.293 357 I CB 0.613 38.556 38.000 -0.094 0.000 1.403 357 I HN 0.505 nan 8.210 nan 0.000 0.484 358 H N 8.626 127.648 119.070 -0.081 0.000 2.975 358 H HA 0.070 4.626 4.556 0.000 0.000 0.303 358 H C -1.467 173.735 175.328 -0.210 0.000 1.023 358 H CA -1.996 53.966 56.048 -0.143 0.000 1.473 358 H CB 0.519 30.180 29.762 -0.168 0.000 1.498 358 H HN 0.422 nan 8.280 nan 0.000 0.549 359 P HA -0.170 nan 4.420 nan 0.000 0.221 359 P C 1.209 178.130 177.300 -0.631 0.000 1.145 359 P CA 1.096 64.009 63.100 -0.312 0.000 0.795 359 P CB 0.425 31.962 31.700 -0.273 0.000 0.775 360 Q N -1.087 118.194 119.800 -0.865 0.000 2.187 360 Q HA -0.177 4.163 4.340 0.000 0.000 0.199 360 Q C 2.171 177.742 176.000 -0.716 0.000 0.957 360 Q CA 1.053 56.233 55.803 -1.038 0.000 0.857 360 Q CB -1.563 26.499 28.738 -1.127 0.000 0.929 360 Q HN 0.236 nan 8.270 nan 0.000 0.453 361 Y N 2.252 122.274 120.300 -0.462 0.000 2.128 361 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 361 Y C 2.212 177.978 175.900 -0.224 0.000 1.154 361 Y CA 1.434 59.362 58.100 -0.287 0.000 1.149 361 Y CB -0.447 37.915 38.460 -0.164 0.000 0.976 361 Y HN 0.149 nan 8.280 nan 0.000 0.505 362 L N 0.812 121.855 121.223 -0.300 0.000 2.012 362 L HA -0.127 4.213 4.340 0.000 0.000 0.210 362 L C 2.430 179.184 176.870 -0.194 0.000 1.073 362 L CA 2.361 56.995 54.840 -0.342 0.000 0.748 362 L CB -1.429 40.399 42.059 -0.386 0.000 0.891 362 L HN 0.261 nan 8.230 nan 0.000 0.431 363 A N -1.088 121.692 122.820 -0.067 0.000 1.902 363 A HA -0.283 4.037 4.320 0.000 0.000 0.217 363 A C 2.339 179.925 177.584 0.004 0.000 1.181 363 A CA 1.748 53.850 52.037 0.108 0.000 0.623 363 A CB -0.783 18.338 19.000 0.202 0.000 0.818 363 A HN 0.690 nan 8.150 nan 0.000 0.443 364 Q N -1.076 118.630 119.800 -0.157 0.000 2.135 364 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 364 Q C 1.981 177.932 176.000 -0.082 0.000 0.981 364 Q CA 1.652 57.403 55.803 -0.087 0.000 0.856 364 Q CB -0.110 28.538 28.738 -0.150 0.000 0.902 364 Q HN 0.638 nan 8.270 nan 0.000 0.425 365 Q N 0.065 119.756 119.800 -0.182 0.000 2.187 365 Q HA -0.027 4.313 4.340 0.000 0.000 0.199 365 Q C 2.141 178.240 176.000 0.165 0.000 0.957 365 Q CA 0.714 56.464 55.803 -0.088 0.000 0.857 365 Q CB -0.051 28.547 28.738 -0.234 0.000 0.929 365 Q HN 0.502 nan 8.270 nan 0.000 0.453 366 I N 0.407 121.072 120.570 0.159 0.000 2.163 366 I HA -0.284 3.886 4.170 0.000 0.000 0.243 366 I C 2.506 178.825 176.117 0.336 0.000 1.085 366 I CA 1.246 62.751 61.300 0.341 0.000 1.347 366 I CB -0.313 37.882 38.000 0.325 0.000 1.044 366 I HN 0.130 nan 8.210 nan 0.000 0.408 367 S N -0.361 115.433 115.700 0.157 0.000 2.382 367 S HA -0.291 4.179 4.470 0.000 0.000 0.228 367 S C 2.109 176.780 174.600 0.118 0.000 1.027 367 S CA 1.708 59.963 58.200 0.092 0.000 0.991 367 S CB -0.370 62.836 63.200 0.011 0.000 0.823 367 S HN 0.551 nan 8.310 nan 0.000 0.469 368 H N -0.516 118.523 119.070 -0.052 0.000 2.357 368 H HA 0.072 4.628 4.556 0.000 0.000 0.301 368 H C 1.260 176.460 175.328 -0.214 0.000 1.082 368 H CA 2.083 57.995 56.048 -0.227 0.000 1.342 368 H CB -0.280 29.195 29.762 -0.480 0.000 1.389 368 H HN 0.490 nan 8.280 nan 0.000 0.511 369 F N 0.075 120.094 119.950 0.115 0.000 2.714 369 F HA 0.412 4.940 4.527 0.000 0.000 0.294 369 F C 1.594 177.544 175.800 0.250 0.000 1.120 369 F CA 0.372 58.456 58.000 0.141 0.000 1.398 369 F CB -0.379 38.766 39.000 0.242 0.000 1.120 369 F HN 0.178 nan 8.300 nan 0.000 0.589 370 A N 0.824 123.863 122.820 0.364 0.000 2.406 370 A HA 0.575 4.895 4.320 0.000 0.000 0.243 370 A C 0.692 178.241 177.584 -0.058 0.000 1.082 370 A CA -0.109 51.902 52.037 -0.043 0.000 0.786 370 A CB -0.233 18.822 19.000 0.092 0.000 1.029 370 A HN 0.245 nan 8.150 nan 0.000 0.495 371 A N 0.414 123.109 122.820 -0.207 0.000 2.492 371 A HA 0.272 4.592 4.320 0.000 0.000 0.236 371 A C 0.646 178.186 177.584 -0.074 0.000 1.078 371 A CA 0.251 52.209 52.037 -0.130 0.000 0.773 371 A CB -0.048 18.847 19.000 -0.175 0.000 1.023 371 A HN 0.783 nan 8.150 nan 0.000 0.504 372 D N 0.076 120.443 120.400 -0.054 0.000 2.350 372 D HA -0.055 4.585 4.640 0.000 0.000 0.216 372 D C 0.282 176.550 176.300 -0.053 0.000 0.968 372 D CA 1.626 55.603 54.000 -0.038 0.000 0.894 372 D CB 0.132 40.909 40.800 -0.037 0.000 0.909 372 D HN 0.690 nan 8.370 nan 0.000 0.520 373 D N -1.042 119.307 120.400 -0.084 0.000 2.673 373 D HA 0.223 4.863 4.640 0.000 0.000 0.278 373 D C 0.170 176.375 176.300 -0.158 0.000 1.393 373 D CA -0.525 53.415 54.000 -0.099 0.000 0.805 373 D CB -0.576 40.170 40.800 -0.089 0.000 1.110 373 D HN -0.062 nan 8.370 nan 0.000 0.476 374 A N 0.563 123.241 122.820 -0.235 0.000 2.466 374 A HA 0.419 4.739 4.320 0.000 0.000 0.238 374 A C 0.253 177.534 177.584 -0.504 0.000 1.074 374 A CA -0.081 51.670 52.037 -0.477 0.000 0.774 374 A CB 0.162 18.671 19.000 -0.819 0.000 1.015 374 A HN 0.398 nan 8.150 nan 0.000 0.498 375 I N 1.520 121.796 120.570 -0.489 0.000 2.321 375 I HA 0.317 4.487 4.170 0.000 0.000 0.291 375 I C -1.007 174.853 176.117 -0.429 0.000 0.998 375 I CA 0.036 61.143 61.300 -0.322 0.000 1.227 375 I CB 0.829 38.728 38.000 -0.168 0.000 1.368 375 I HN 0.487 nan 8.210 nan 0.000 0.466 376 F N 3.770 123.712 119.950 -0.014 0.000 2.443 376 F HA 0.526 5.053 4.527 0.000 0.000 0.335 376 F C 0.747 176.553 175.800 0.010 0.000 1.104 376 F CA -0.625 57.381 58.000 0.011 0.000 1.013 376 F CB 1.943 40.966 39.000 0.038 0.000 1.136 376 F HN 0.351 nan 8.300 nan 0.000 0.470 377 T N -0.559 114.100 114.554 0.174 0.000 2.908 377 T HA 0.739 5.089 4.350 0.000 0.000 0.290 377 T C -0.842 173.904 174.700 0.077 0.000 1.034 377 T CA -0.896 61.247 62.100 0.071 0.000 1.010 377 T CB 1.383 70.241 68.868 -0.017 0.000 1.068 377 T HN 0.913 nan 8.240 nan 0.000 0.481 378 C N 1.128 120.429 119.300 0.002 0.000 2.608 378 C HA 0.694 5.154 4.460 0.000 0.000 0.325 378 C C -0.453 174.474 174.990 -0.104 0.000 1.147 378 C CA -1.041 57.968 59.018 -0.015 0.000 1.359 378 C CB 0.621 28.384 27.740 0.038 0.000 1.912 378 C HN 0.901 nan 8.230 nan 0.000 0.466 379 D N 1.807 122.137 120.400 -0.116 0.000 2.423 379 D HA 0.228 4.868 4.640 0.000 0.000 0.238 379 D C 0.377 176.581 176.300 -0.161 0.000 1.142 379 D CA 0.288 54.200 54.000 -0.148 0.000 0.884 379 D CB 1.546 42.279 40.800 -0.113 0.000 1.199 379 D HN 0.564 nan 8.370 nan 0.000 0.438 380 V N 2.157 121.970 119.914 -0.167 0.000 2.599 380 V HA 0.444 4.564 4.120 0.000 0.000 0.300 380 V C 1.222 177.196 176.094 -0.199 0.000 1.034 380 V CA 1.279 63.472 62.300 -0.178 0.000 1.115 380 V CB 0.233 31.970 31.823 -0.143 0.000 0.934 380 V HN 0.871 nan 8.190 nan 0.000 0.485 381 G N 4.006 112.606 108.800 -0.333 0.000 2.298 381 G HA2 -0.041 3.919 3.960 0.000 0.000 0.309 381 G HA3 -0.041 3.919 3.960 0.000 0.000 0.309 381 G C 0.623 175.289 174.900 -0.390 0.000 1.279 381 G CA 0.338 45.277 45.100 -0.269 0.000 1.042 381 G HN 1.071 nan 8.290 nan 0.000 0.480 382 T N -1.402 113.025 114.554 -0.211 0.000 2.803 382 T HA -0.022 4.328 4.350 0.000 0.000 0.269 382 T C 0.104 174.343 174.700 -0.769 0.000 1.052 382 T CA 2.428 64.250 62.100 -0.462 0.000 1.136 382 T CB -1.011 67.784 68.868 -0.121 0.000 0.864 382 T HN 0.324 nan 8.240 nan 0.000 0.467 383 P HA -0.001 nan 4.420 nan 0.000 0.220 383 P C 1.595 178.688 177.300 -0.345 0.000 1.148 383 P CA 1.096 63.881 63.100 -0.524 0.000 0.803 383 P CB -0.375 31.064 31.700 -0.434 0.000 0.782 384 T N -0.928 113.437 114.554 -0.314 0.000 2.821 384 T HA -0.085 4.265 4.350 0.000 0.000 0.267 384 T C 1.788 176.333 174.700 -0.259 0.000 1.046 384 T CA 1.170 63.163 62.100 -0.177 0.000 1.139 384 T CB -0.899 67.884 68.868 -0.142 0.000 0.871 384 T HN -0.100 nan 8.240 nan 0.000 0.454 385 V N 0.138 119.762 119.914 -0.482 0.000 2.295 385 V HA -0.192 3.928 4.120 0.000 0.000 0.246 385 V C 2.108 178.084 176.094 -0.197 0.000 1.049 385 V CA 1.531 63.546 62.300 -0.475 0.000 1.024 385 V CB -0.892 30.425 31.823 -0.843 0.000 0.648 385 V HN 0.654 nan 8.190 nan 0.000 0.447 386 W N 0.053 121.366 121.300 0.022 0.000 2.388 386 W HA 0.009 4.669 4.660 0.000 0.000 0.294 386 W C 2.658 179.251 176.519 0.124 0.000 1.212 386 W CA 0.473 57.907 57.345 0.150 0.000 1.271 386 W CB -0.480 29.011 29.460 0.052 0.000 1.126 386 W HN 0.185 nan 8.180 nan 0.000 0.535 387 A N 1.179 124.102 122.820 0.173 0.000 1.877 387 A HA -0.126 4.194 4.320 0.000 0.000 0.216 387 A C 2.102 179.711 177.584 0.042 0.000 1.186 387 A CA 2.441 54.523 52.037 0.074 0.000 0.620 387 A CB -1.338 17.686 19.000 0.039 0.000 0.822 387 A HN 0.215 nan 8.150 nan 0.000 0.443 388 A N -0.415 122.408 122.820 0.006 0.000 1.908 388 A HA -0.201 4.120 4.320 0.000 0.000 0.218 388 A C 2.261 179.865 177.584 0.033 0.000 1.181 388 A CA 1.797 53.827 52.037 -0.011 0.000 0.627 388 A CB -0.399 18.561 19.000 -0.065 0.000 0.818 388 A HN 0.569 nan 8.150 nan 0.000 0.445 389 R N -3.228 117.270 120.500 -0.003 0.000 2.223 389 R HA 0.122 4.462 4.340 0.000 0.000 0.198 389 R C 0.857 176.808 176.300 -0.581 0.000 0.984 389 R CA 0.908 56.834 56.100 -0.290 0.000 1.018 389 R CB 0.040 30.092 30.300 -0.413 0.000 0.945 389 R HN 0.671 nan 8.270 nan 0.000 0.479 390 Y N -0.577 119.752 120.300 0.049 0.000 2.432 390 Y HA 0.276 4.827 4.550 0.000 0.000 0.252 390 Y C 0.365 176.240 175.900 -0.040 0.000 1.097 390 Y CA -0.439 57.665 58.100 0.006 0.000 1.250 390 Y CB 0.780 39.260 38.460 0.034 0.000 1.245 390 Y HN -0.179 nan 8.280 nan 0.000 0.522 391 L N 2.416 123.651 121.223 0.019 0.000 2.361 391 L HA 0.152 4.492 4.340 0.000 0.000 0.278 391 L C 0.273 177.094 176.870 -0.083 0.000 1.113 391 L CA -0.088 54.668 54.840 -0.141 0.000 0.849 391 L CB 0.779 42.645 42.059 -0.321 0.000 1.155 391 L HN 0.022 nan 8.230 nan 0.000 0.452 392 K N 4.721 125.087 120.400 -0.056 0.000 2.285 392 K HA 0.318 4.638 4.320 0.000 0.000 0.286 392 K C -0.375 176.222 176.600 -0.004 0.000 1.072 392 K CA -0.684 55.601 56.287 -0.003 0.000 0.913 392 K CB 0.655 33.171 32.500 0.026 0.000 1.067 392 K HN 0.405 nan 8.250 nan 0.000 0.479 393 M N 2.918 122.525 119.600 0.012 0.000 2.368 393 M HA 0.170 4.651 4.480 0.000 0.000 0.311 393 M C 0.508 176.783 176.300 -0.042 0.000 1.168 393 M CA -0.392 54.903 55.300 -0.009 0.000 1.044 393 M CB 0.863 33.469 32.600 0.009 0.000 1.506 393 M HN 0.785 nan 8.290 nan 0.000 0.475 394 N N -1.347 117.195 118.700 -0.263 0.000 2.036 394 N HA 0.194 4.934 4.740 0.000 0.000 0.224 394 N C 0.636 175.572 175.510 -0.957 0.000 1.381 394 N CA 0.485 53.291 53.050 -0.407 0.000 0.746 394 N CB 0.114 38.501 38.487 -0.168 0.000 1.213 394 N HN 0.923 nan 8.380 nan 0.000 0.524 395 G N 0.494 108.481 108.800 -1.355 0.000 2.195 395 G HA2 -0.354 3.606 3.960 0.000 0.000 0.246 395 G HA3 -0.354 3.606 3.960 0.000 0.000 0.246 395 G C 0.788 175.431 174.900 -0.427 0.000 0.984 395 G CA 0.776 45.183 45.100 -1.154 0.000 0.633 395 G HN 0.471 nan 8.290 nan 0.000 0.525 396 K N -0.466 119.746 120.400 -0.313 0.000 2.380 396 K HA 0.280 4.600 4.320 0.000 0.000 0.200 396 K C 1.426 177.957 176.600 -0.116 0.000 1.201 396 K CA -0.348 55.840 56.287 -0.164 0.000 0.916 396 K CB 0.388 32.811 32.500 -0.129 0.000 1.187 396 K HN 0.263 nan 8.250 nan 0.000 0.498 397 R N 1.472 121.914 120.500 -0.096 0.000 2.811 397 R HA 0.122 4.462 4.340 0.000 0.000 0.265 397 R C -0.093 176.207 176.300 -0.001 0.000 1.026 397 R CA 0.383 56.480 56.100 -0.004 0.000 1.142 397 R CB 0.370 30.751 30.300 0.135 0.000 1.027 397 R HN -0.034 nan 8.270 nan 0.000 0.465 398 R N 1.113 121.648 120.500 0.058 0.000 2.795 398 R HA 0.461 4.801 4.340 0.000 0.000 0.275 398 R C -1.365 175.033 176.300 0.163 0.000 0.981 398 R CA -1.231 54.900 56.100 0.051 0.000 0.917 398 R CB 1.601 31.907 30.300 0.010 0.000 1.202 398 R HN 0.302 nan 8.270 nan 0.000 0.469 399 L N 2.770 124.071 121.223 0.129 0.000 2.404 399 L HA 0.522 4.862 4.340 0.000 0.000 0.272 399 L C -1.494 175.493 176.870 0.196 0.000 0.980 399 L CA -0.295 54.667 54.840 0.204 0.000 0.836 399 L CB 1.346 43.516 42.059 0.185 0.000 1.238 399 L HN 0.460 nan 8.230 nan 0.000 0.408 400 L N 4.656 125.957 121.223 0.130 0.000 2.342 400 L HA 1.009 5.349 4.340 0.000 0.000 0.271 400 L C 0.346 177.076 176.870 -0.233 0.000 1.008 400 L CA -0.541 54.295 54.840 -0.007 0.000 0.818 400 L CB 1.761 43.794 42.059 -0.043 0.000 1.296 400 L HN 0.764 nan 8.230 nan 0.000 0.427 401 G N -0.067 108.293 108.800 -0.733 0.000 2.706 401 G HA2 0.317 4.277 3.960 0.000 0.000 0.307 401 G HA3 0.317 4.277 3.960 0.000 0.000 0.307 401 G C -1.396 172.968 174.900 -0.894 0.000 1.307 401 G CA -0.273 44.148 45.100 -1.131 0.000 0.790 401 G HN 0.350 nan 8.290 nan 0.000 0.503 402 S N 0.071 115.359 115.700 -0.687 0.000 2.514 402 S HA 0.414 4.884 4.470 0.000 0.000 0.179 402 S C 0.344 174.851 174.600 -0.155 0.000 1.409 402 S CA -0.671 57.373 58.200 -0.260 0.000 1.138 402 S CB -0.681 62.495 63.200 -0.041 0.000 1.217 402 S HN 0.367 nan 8.310 nan 0.000 0.493 403 F N 1.312 121.275 119.950 0.020 0.000 2.367 403 F HA 0.204 4.732 4.527 0.000 0.000 0.298 403 F C 2.114 177.917 175.800 0.005 0.000 1.094 403 F CA 0.230 58.229 58.000 -0.001 0.000 1.409 403 F CB -0.276 38.729 39.000 0.008 0.000 1.064 403 F HN 0.411 nan 8.300 nan 0.000 0.528 404 N N -1.305 117.501 118.700 0.177 0.000 2.428 404 N HA -0.091 4.649 4.740 0.000 0.000 0.181 404 N C 1.760 177.353 175.510 0.139 0.000 1.028 404 N CA 0.874 53.993 53.050 0.115 0.000 0.877 404 N CB -0.521 38.008 38.487 0.069 0.000 1.064 404 N HN 0.226 nan 8.380 nan 0.000 0.434 405 H N 0.096 119.198 119.070 0.054 0.000 2.470 405 H HA 0.174 4.730 4.556 0.000 0.000 0.289 405 H C 0.635 175.988 175.328 0.042 0.000 1.033 405 H CA 1.252 57.340 56.048 0.066 0.000 1.331 405 H CB -0.317 29.505 29.762 0.099 0.000 1.414 405 H HN 0.290 nan 8.280 nan 0.000 0.545 406 G N 0.581 109.366 108.800 -0.025 0.000 2.246 406 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 406 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 406 G C 0.061 174.870 174.900 -0.151 0.000 1.055 406 G CA 0.666 45.715 45.100 -0.086 0.000 0.851 406 G HN 0.666 nan 8.290 nan 0.000 0.500 407 S N -0.292 115.351 115.700 -0.096 0.000 2.475 407 S HA 0.669 5.139 4.470 0.000 0.000 0.281 407 S C 1.228 175.797 174.600 -0.051 0.000 1.198 407 S CA -0.538 57.636 58.200 -0.044 0.000 1.063 407 S CB 0.328 63.654 63.200 0.210 0.000 0.972 407 S HN 0.390 nan 8.310 nan 0.000 0.486 408 M N 3.813 123.375 119.600 -0.064 0.000 2.243 408 M HA 0.125 4.605 4.480 0.000 0.000 0.309 408 M C 1.283 177.506 176.300 -0.128 0.000 1.050 408 M CA 1.278 56.529 55.300 -0.083 0.000 1.139 408 M CB -0.006 32.564 32.600 -0.051 0.000 1.457 408 M HN 1.107 nan 8.290 nan 0.000 0.440 409 A N 0.883 123.599 122.820 -0.173 0.000 3.168 409 A HA -0.177 4.143 4.320 0.000 0.000 0.249 409 A C 1.068 178.385 177.584 -0.445 0.000 1.280 409 A CA 1.107 53.008 52.037 -0.227 0.000 1.128 409 A CB -2.525 16.371 19.000 -0.173 0.000 1.160 409 A HN 1.022 nan 8.150 nan 0.000 0.900 410 N N 0.145 118.511 118.700 -0.556 0.000 2.354 410 N HA 0.135 4.875 4.740 0.000 0.000 0.179 410 N C 1.676 176.851 175.510 -0.558 0.000 1.021 410 N CA 1.422 53.906 53.050 -0.945 0.000 0.887 410 N CB -0.610 37.465 38.487 -0.686 0.000 0.974 410 N HN 1.112 nan 8.380 nan 0.000 0.437 411 A N 2.181 124.812 122.820 -0.314 0.000 1.855 411 A HA -0.077 4.243 4.320 0.000 0.000 0.215 411 A C 2.392 179.904 177.584 -0.121 0.000 1.191 411 A CA 1.580 53.511 52.037 -0.177 0.000 0.613 411 A CB -0.667 18.282 19.000 -0.085 0.000 0.829 411 A HN 0.411 nan 8.150 nan 0.000 0.442 412 M N -0.167 119.386 119.600 -0.078 0.000 2.132 412 M HA -0.036 4.444 4.480 0.000 0.000 0.263 412 M C -1.056 175.209 176.300 -0.059 0.000 1.065 412 M CA 1.908 57.209 55.300 0.001 0.000 1.122 412 M CB -0.860 31.806 32.600 0.110 0.000 1.365 412 M HN 0.135 nan 8.290 nan 0.000 0.411 413 P HA -0.147 nan 4.420 nan 0.000 0.215 413 P C 1.080 178.281 177.300 -0.165 0.000 1.153 413 P CA 1.504 64.515 63.100 -0.149 0.000 0.853 413 P CB -0.153 31.424 31.700 -0.206 0.000 0.788 414 Q N -0.858 118.823 119.800 -0.198 0.000 2.124 414 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 414 Q C 2.219 178.150 176.000 -0.114 0.000 0.977 414 Q CA 1.511 57.223 55.803 -0.152 0.000 0.850 414 Q CB -0.678 27.971 28.738 -0.148 0.000 0.901 414 Q HN 0.170 nan 8.270 nan 0.000 0.429 415 A N 0.679 123.452 122.820 -0.078 0.000 1.933 415 A HA -0.189 4.132 4.320 0.000 0.000 0.218 415 A C 1.993 179.567 177.584 -0.017 0.000 1.175 415 A CA 1.055 53.072 52.037 -0.033 0.000 0.628 415 A CB -0.547 18.457 19.000 0.006 0.000 0.814 415 A HN 0.284 nan 8.150 nan 0.000 0.444 416 L N -0.061 121.150 121.223 -0.021 0.000 2.012 416 L HA -0.098 4.242 4.340 0.000 0.000 0.210 416 L C 2.586 179.471 176.870 0.026 0.000 1.073 416 L CA 2.163 57.020 54.840 0.027 0.000 0.748 416 L CB -1.161 40.908 42.059 0.017 0.000 0.891 416 L HN 0.370 nan 8.230 nan 0.000 0.431 417 G N -1.823 106.859 108.800 -0.196 0.000 2.402 417 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 417 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 417 G C 1.631 176.527 174.900 -0.006 0.000 1.162 417 G CA 0.757 45.704 45.100 -0.254 0.000 0.777 417 G HN 0.567 nan 8.290 nan 0.000 0.539 418 A N 0.350 123.151 122.820 -0.033 0.000 1.877 418 A HA -0.108 4.212 4.320 0.000 0.000 0.216 418 A C 2.319 179.915 177.584 0.020 0.000 1.186 418 A CA 2.272 54.303 52.037 -0.010 0.000 0.620 418 A CB -0.528 18.451 19.000 -0.036 0.000 0.822 418 A HN 0.393 nan 8.150 nan 0.000 0.443 419 Q N -0.244 119.573 119.800 0.028 0.000 2.124 419 Q HA -0.033 4.308 4.340 0.000 0.000 0.202 419 Q C 1.996 178.035 176.000 0.066 0.000 0.977 419 Q CA 2.070 57.893 55.803 0.034 0.000 0.850 419 Q CB -0.569 28.190 28.738 0.035 0.000 0.901 419 Q HN 0.576 nan 8.270 nan 0.000 0.429 420 A N -1.127 121.778 122.820 0.140 0.000 1.969 420 A HA -0.115 4.205 4.320 0.000 0.000 0.218 420 A C 2.176 179.827 177.584 0.112 0.000 1.169 420 A CA 1.749 53.876 52.037 0.150 0.000 0.635 420 A CB -0.640 18.530 19.000 0.284 0.000 0.810 420 A HN 0.459 nan 8.150 nan 0.000 0.445 421 T N -0.006 114.622 114.554 0.123 0.000 2.896 421 T HA 0.011 4.361 4.350 0.000 0.000 0.263 421 T C 0.451 175.174 174.700 0.039 0.000 1.050 421 T CA 0.919 63.070 62.100 0.086 0.000 1.140 421 T CB 0.003 68.921 68.868 0.083 0.000 0.877 421 T HN 0.400 nan 8.240 nan 0.000 0.457 422 E N 1.383 121.598 120.200 0.024 0.000 2.916 422 E HA 0.182 4.532 4.350 0.000 0.000 0.217 422 E C -2.031 174.566 176.600 -0.006 0.000 1.100 422 E CA -1.821 54.579 56.400 -0.000 0.000 0.891 422 E CB 1.375 31.064 29.700 -0.018 0.000 1.311 422 E HN 0.273 nan 8.360 nan 0.000 0.421 423 P HA -0.133 nan 4.420 nan 0.000 0.221 423 P C 0.754 178.044 177.300 -0.015 0.000 1.145 423 P CA 1.059 64.157 63.100 -0.004 0.000 0.795 423 P CB 0.567 32.266 31.700 -0.003 0.000 0.775 424 E N -0.790 119.398 120.200 -0.021 0.000 2.478 424 E HA 0.030 4.380 4.350 0.000 0.000 0.194 424 E C 0.896 177.470 176.600 -0.044 0.000 1.045 424 E CA 0.092 56.475 56.400 -0.028 0.000 0.868 424 E CB 0.021 29.706 29.700 -0.025 0.000 0.885 424 E HN 0.212 nan 8.360 nan 0.000 0.505 425 R N 1.267 121.735 120.500 -0.053 0.000 2.486 425 R HA 0.128 4.468 4.340 0.000 0.000 0.286 425 R C -0.074 176.160 176.300 -0.110 0.000 0.999 425 R CA -0.338 55.713 56.100 -0.082 0.000 0.993 425 R CB 0.887 31.139 30.300 -0.080 0.000 1.084 425 R HN -0.114 nan 8.270 nan 0.000 0.487 426 Q N 2.545 122.249 119.800 -0.160 0.000 2.304 426 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 426 Q C -1.236 174.604 176.000 -0.267 0.000 0.965 426 Q CA -0.295 55.377 55.803 -0.218 0.000 0.898 426 Q CB 0.912 29.467 28.738 -0.306 0.000 1.196 426 Q HN 0.385 nan 8.270 nan 0.000 0.402 427 V N 4.858 124.645 119.914 -0.212 0.000 2.487 427 V HA 0.387 4.507 4.120 0.000 0.000 0.298 427 V C -0.693 175.304 176.094 -0.162 0.000 1.028 427 V CA -0.762 61.418 62.300 -0.200 0.000 0.860 427 V CB 1.926 33.690 31.823 -0.097 0.000 0.991 427 V HN 0.591 nan 8.190 nan 0.000 0.427 428 V N 4.029 123.825 119.914 -0.197 0.000 2.407 428 V HA 0.703 4.823 4.120 0.000 0.000 0.291 428 V C 0.364 176.524 176.094 0.110 0.000 1.018 428 V CA -0.600 61.691 62.300 -0.014 0.000 0.842 428 V CB 1.694 33.524 31.823 0.011 0.000 0.996 428 V HN 0.961 nan 8.190 nan 0.000 0.426 429 A N 6.683 129.578 122.820 0.126 0.000 2.252 429 A HA 0.746 5.067 4.320 0.000 0.000 0.309 429 A C -0.056 177.631 177.584 0.172 0.000 1.285 429 A CA -0.420 51.690 52.037 0.123 0.000 0.900 429 A CB 0.181 19.235 19.000 0.091 0.000 1.157 429 A HN 0.848 nan 8.150 nan 0.000 0.536 430 M N 3.132 122.845 119.600 0.189 0.000 2.261 430 M HA 0.212 4.693 4.480 0.000 0.000 0.349 430 M C -0.909 175.458 176.300 0.111 0.000 1.305 430 M CA 0.026 55.469 55.300 0.238 0.000 1.240 430 M CB 0.119 32.838 32.600 0.197 0.000 1.394 430 M HN 0.627 nan 8.290 nan 0.000 0.438 431 C N 1.871 121.263 119.300 0.153 0.000 2.397 431 C HA 0.825 5.285 4.460 0.000 0.000 0.343 431 C C 1.145 176.183 174.990 0.080 0.000 1.188 431 C CA -0.885 58.169 59.018 0.061 0.000 1.992 431 C CB 1.200 28.956 27.740 0.026 0.000 2.358 431 C HN 0.957 nan 8.230 nan 0.000 0.518 432 G N 1.145 109.957 108.800 0.020 0.000 2.504 432 G HA2 0.340 4.300 3.960 0.000 0.000 0.288 432 G HA3 0.340 4.300 3.960 0.000 0.000 0.288 432 G C 0.646 175.543 174.900 -0.005 0.000 1.182 432 G CA -0.078 45.048 45.100 0.044 0.000 0.894 432 G HN 0.839 nan 8.290 nan 0.000 0.521 433 D N 0.103 120.513 120.400 0.016 0.000 2.149 433 D HA -0.078 4.562 4.640 0.000 0.000 0.201 433 D C 2.148 178.501 176.300 0.088 0.000 0.972 433 D CA 1.184 55.166 54.000 -0.029 0.000 0.835 433 D CB -0.789 40.134 40.800 0.206 0.000 0.966 433 D HN 0.472 nan 8.370 nan 0.000 0.476 434 G N 0.821 109.678 108.800 0.095 0.000 2.404 434 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 434 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 434 G C 1.754 176.675 174.900 0.035 0.000 1.174 434 G CA 1.038 46.187 45.100 0.081 0.000 0.780 434 G HN 0.468 nan 8.290 nan 0.000 0.537 435 G N 0.409 109.214 108.800 0.009 0.000 2.421 435 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 435 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 435 G C 1.648 176.526 174.900 -0.036 0.000 1.171 435 G CA 0.953 46.032 45.100 -0.034 0.000 0.775 435 G HN 0.331 nan 8.290 nan 0.000 0.543 436 F N 2.828 122.670 119.950 -0.179 0.000 2.095 436 F HA -0.164 4.364 4.527 0.000 0.000 0.298 436 F C 3.008 178.724 175.800 -0.140 0.000 1.104 436 F CA 2.093 59.958 58.000 -0.225 0.000 1.232 436 F CB -0.272 38.464 39.000 -0.439 0.000 0.987 436 F HN 0.261 nan 8.300 nan 0.000 0.475 437 S N -0.182 115.499 115.700 -0.030 0.000 2.461 437 S HA -0.207 4.263 4.470 0.000 0.000 0.228 437 S C 2.118 176.676 174.600 -0.070 0.000 1.005 437 S CA 0.855 59.049 58.200 -0.010 0.000 0.942 437 S CB -0.854 62.490 63.200 0.241 0.000 0.776 437 S HN 0.630 nan 8.310 nan 0.000 0.514 438 M N 0.616 120.174 119.600 -0.071 0.000 2.213 438 M HA 0.171 4.652 4.480 0.000 0.000 0.263 438 M C 0.541 176.766 176.300 -0.125 0.000 1.062 438 M CA 1.507 56.763 55.300 -0.073 0.000 1.105 438 M CB -0.046 32.517 32.600 -0.061 0.000 1.385 438 M HN 0.311 nan 8.290 nan 0.000 0.417 439 L N -0.125 120.988 121.223 -0.184 0.000 3.168 439 L HA 0.217 4.557 4.340 0.000 0.000 0.277 439 L C 1.220 177.949 176.870 -0.235 0.000 1.308 439 L CA -0.344 54.380 54.840 -0.193 0.000 0.976 439 L CB 0.209 42.154 42.059 -0.190 0.000 1.383 439 L HN 0.352 nan 8.230 nan 0.000 0.572 440 M N -0.057 119.374 119.600 -0.282 0.000 2.267 440 M HA -0.114 4.366 4.480 0.000 0.000 0.263 440 M C 2.021 178.230 176.300 -0.152 0.000 1.063 440 M CA 1.973 57.023 55.300 -0.416 0.000 1.090 440 M CB -0.000 32.414 32.600 -0.310 0.000 1.392 440 M HN 0.505 nan 8.290 nan 0.000 0.422 441 G N -0.290 108.482 108.800 -0.045 0.000 2.450 441 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 441 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 441 G C 1.098 176.039 174.900 0.069 0.000 1.130 441 G CA 1.015 46.141 45.100 0.043 0.000 0.760 441 G HN 0.481 nan 8.290 nan 0.000 0.557 442 D N -0.465 119.961 120.400 0.043 0.000 2.363 442 D HA -0.012 4.628 4.640 0.000 0.000 0.226 442 D C 1.654 178.026 176.300 0.120 0.000 1.020 442 D CA -0.165 53.878 54.000 0.072 0.000 0.892 442 D CB 0.012 40.848 40.800 0.059 0.000 0.900 442 D HN 0.254 nan 8.370 nan 0.000 0.531 443 F N 1.659 121.577 119.950 -0.052 0.000 2.161 443 F HA -0.165 4.363 4.527 0.000 0.000 0.300 443 F C 1.983 177.826 175.800 0.072 0.000 1.089 443 F CA 1.007 59.030 58.000 0.040 0.000 1.282 443 F CB -0.359 38.681 39.000 0.066 0.000 1.010 443 F HN -0.082 nan 8.300 nan 0.000 0.485 444 L N -0.945 120.291 121.223 0.022 0.000 2.265 444 L HA -0.208 4.132 4.340 0.000 0.000 0.215 444 L C 2.383 179.219 176.870 -0.058 0.000 1.117 444 L CA 1.132 55.937 54.840 -0.059 0.000 0.782 444 L CB -0.856 41.220 42.059 0.028 0.000 0.914 444 L HN 0.052 nan 8.230 nan 0.000 0.441 445 S N -0.615 115.082 115.700 -0.006 0.000 2.406 445 S HA -0.103 4.367 4.470 0.000 0.000 0.228 445 S C 2.062 176.657 174.600 -0.008 0.000 1.020 445 S CA 0.742 58.956 58.200 0.022 0.000 0.965 445 S CB -0.021 63.227 63.200 0.079 0.000 0.798 445 S HN 0.168 nan 8.310 nan 0.000 0.488 446 V N 1.460 121.339 119.914 -0.059 0.000 2.343 446 V HA -0.150 3.970 4.120 0.000 0.000 0.247 446 V C 2.260 178.289 176.094 -0.107 0.000 1.051 446 V CA 1.484 63.738 62.300 -0.076 0.000 1.036 446 V CB -0.681 31.065 31.823 -0.128 0.000 0.654 446 V HN 0.342 nan 8.190 nan 0.000 0.451 447 V N -0.530 119.281 119.914 -0.172 0.000 2.283 447 V HA -0.307 3.813 4.120 0.000 0.000 0.243 447 V C 2.380 178.439 176.094 -0.058 0.000 1.039 447 V CA 2.317 64.545 62.300 -0.119 0.000 1.016 447 V CB -0.692 31.048 31.823 -0.137 0.000 0.650 447 V HN 0.574 nan 8.190 nan 0.000 0.449 448 Q N -0.618 119.157 119.800 -0.042 0.000 2.135 448 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 448 Q C 2.066 178.060 176.000 -0.009 0.000 0.981 448 Q CA 1.949 57.744 55.803 -0.014 0.000 0.856 448 Q CB -0.086 28.655 28.738 0.004 0.000 0.902 448 Q HN 0.584 nan 8.270 nan 0.000 0.425 449 M N -0.136 119.460 119.600 -0.007 0.000 2.502 449 M HA 0.064 4.544 4.480 0.000 0.000 0.243 449 M C -0.387 175.909 176.300 -0.007 0.000 1.130 449 M CA 0.362 55.658 55.300 -0.006 0.000 1.055 449 M CB 0.638 33.245 32.600 0.012 0.000 1.457 449 M HN -0.026 nan 8.290 nan 0.000 0.488 450 K N 1.351 121.743 120.400 -0.013 0.000 3.150 450 K HA -0.160 4.161 4.320 0.000 0.000 0.267 450 K C -1.085 175.515 176.600 -0.001 0.000 1.028 450 K CA 0.502 56.782 56.287 -0.012 0.000 0.753 450 K CB -2.503 29.991 32.500 -0.010 0.000 1.288 450 K HN 0.411 nan 8.250 nan 0.000 0.473 451 L N 1.755 122.982 121.223 0.007 0.000 2.265 451 L HA 0.247 4.587 4.340 0.000 0.000 0.289 451 L C -1.352 175.530 176.870 0.020 0.000 1.033 451 L CA -2.032 52.821 54.840 0.022 0.000 0.814 451 L CB 0.909 42.997 42.059 0.049 0.000 1.203 451 L HN -0.089 nan 8.230 nan 0.000 0.423 452 P HA 0.001 nan 4.420 nan 0.000 0.238 452 P C 0.079 177.400 177.300 0.035 0.000 1.714 452 P CA -0.060 63.054 63.100 0.023 0.000 0.908 452 P CB -0.414 31.295 31.700 0.014 0.000 1.893 453 V N -1.461 118.483 119.914 0.050 0.000 2.740 453 V HA 0.214 4.334 4.120 0.000 0.000 0.303 453 V C 0.393 176.546 176.094 0.099 0.000 1.054 453 V CA -0.275 62.063 62.300 0.063 0.000 1.106 453 V CB 0.270 32.142 31.823 0.083 0.000 0.957 453 V HN -0.002 nan 8.190 nan 0.000 0.486 454 K N 5.564 126.026 120.400 0.102 0.000 2.292 454 K HA 0.566 4.886 4.320 0.000 0.000 0.270 454 K C -0.697 176.003 176.600 0.166 0.000 1.062 454 K CA -0.220 56.171 56.287 0.173 0.000 0.916 454 K CB 1.363 34.038 32.500 0.293 0.000 1.166 454 K HN 0.749 nan 8.250 nan 0.000 0.458 455 I N 2.716 123.369 120.570 0.139 0.000 2.315 455 I HA 0.165 4.335 4.170 0.000 0.000 0.291 455 I C -0.238 175.892 176.117 0.021 0.000 1.006 455 I CA -0.962 60.388 61.300 0.083 0.000 1.265 455 I CB 1.412 39.444 38.000 0.054 0.000 1.387 455 I HN 0.066 nan 8.210 nan 0.000 0.475 456 V N 7.641 127.588 119.914 0.055 0.000 2.350 456 V HA 0.278 4.398 4.120 0.000 0.000 0.285 456 V C -0.004 176.096 176.094 0.010 0.000 1.014 456 V CA -0.704 61.603 62.300 0.012 0.000 0.831 456 V CB 1.644 33.521 31.823 0.090 0.000 1.000 456 V HN 0.363 nan 8.190 nan 0.000 0.433 457 V N 5.600 125.428 119.914 -0.144 0.000 2.406 457 V HA 0.353 4.473 4.120 0.000 0.000 0.272 457 V C -0.115 175.954 176.094 -0.042 0.000 1.043 457 V CA -0.318 61.896 62.300 -0.144 0.000 0.915 457 V CB 0.993 32.558 31.823 -0.431 0.000 0.988 457 V HN 0.673 nan 8.190 nan 0.000 0.466 458 F N 4.093 124.021 119.950 -0.037 0.000 2.566 458 F HA 0.240 4.767 4.527 0.000 0.000 0.349 458 F C 1.056 176.884 175.800 0.048 0.000 1.245 458 F CA -0.378 57.647 58.000 0.042 0.000 1.169 458 F CB -0.231 38.849 39.000 0.134 0.000 1.470 458 F HN 0.443 nan 8.300 nan 0.000 0.634 459 N N 3.201 121.969 118.700 0.113 0.000 2.663 459 N HA -0.023 4.717 4.740 0.000 0.000 0.250 459 N C 0.374 175.971 175.510 0.145 0.000 1.129 459 N CA -0.060 53.079 53.050 0.149 0.000 0.995 459 N CB -0.118 38.465 38.487 0.159 0.000 1.324 459 N HN 0.414 nan 8.380 nan 0.000 0.512 460 N N 0.638 119.443 118.700 0.175 0.000 2.235 460 N HA -0.053 4.687 4.740 0.000 0.000 0.209 460 N C -0.036 175.550 175.510 0.128 0.000 1.122 460 N CA 0.062 53.202 53.050 0.150 0.000 0.845 460 N CB -0.430 38.169 38.487 0.187 0.000 1.004 460 N HN 0.254 nan 8.380 nan 0.000 0.499 461 S N -2.072 113.714 115.700 0.143 0.000 3.425 461 S HA -0.216 4.254 4.470 0.000 0.000 0.377 461 S C -0.029 174.636 174.600 0.109 0.000 0.989 461 S CA 0.619 58.896 58.200 0.128 0.000 1.183 461 S CB -2.374 60.869 63.200 0.071 0.000 0.908 461 S HN 0.497 nan 8.310 nan 0.000 0.472 462 V N 0.094 120.082 119.914 0.124 0.000 3.242 462 V HA 0.506 4.626 4.120 0.000 0.000 0.298 462 V C -0.593 175.568 176.094 0.112 0.000 1.352 462 V CA -1.231 61.133 62.300 0.106 0.000 1.052 462 V CB 2.088 33.967 31.823 0.094 0.000 1.101 462 V HN 0.447 nan 8.190 nan 0.000 0.446 463 L N 4.267 125.546 121.223 0.094 0.000 2.423 463 L HA 0.344 4.684 4.340 0.000 0.000 0.249 463 L C 1.661 178.588 176.870 0.095 0.000 1.276 463 L CA 0.575 55.469 54.840 0.090 0.000 1.199 463 L CB 0.289 42.391 42.059 0.072 0.000 1.407 463 L HN 0.913 nan 8.230 nan 0.000 0.410 464 G N 0.301 109.172 108.800 0.118 0.000 2.448 464 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 464 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 464 G C 1.268 176.233 174.900 0.108 0.000 1.135 464 G CA 0.215 45.386 45.100 0.119 0.000 0.784 464 G HN 0.451 nan 8.290 nan 0.000 0.543 465 F N 1.003 120.949 119.950 -0.008 0.000 2.128 465 F HA 0.405 4.932 4.527 0.000 0.000 0.295 465 F C 1.131 176.917 175.800 -0.022 0.000 1.100 465 F CA 1.256 59.232 58.000 -0.039 0.000 1.260 465 F CB 0.120 39.074 39.000 -0.078 0.000 1.009 465 F HN 0.206 nan 8.300 nan 0.000 0.476 480 T N -2.646 111.930 114.554 0.036 0.000 3.086 480 T HA 0.304 4.654 4.350 0.000 0.000 0.250 480 T C 0.439 175.173 174.700 0.056 0.000 1.074 480 T CA -0.065 62.063 62.100 0.045 0.000 0.988 480 T CB 0.482 69.375 68.868 0.042 0.000 0.988 480 T HN 0.244 nan 8.240 nan 0.000 0.530 481 E N 1.366 121.597 120.200 0.052 0.000 2.290 481 E HA 0.370 4.720 4.350 0.000 0.000 0.277 481 E C -0.856 175.789 176.600 0.074 0.000 1.035 481 E CA -0.196 56.239 56.400 0.058 0.000 0.873 481 E CB 0.689 30.416 29.700 0.046 0.000 1.029 481 E HN 0.483 nan 8.360 nan 0.000 0.419 482 L N 3.785 125.060 121.223 0.088 0.000 2.313 482 L HA 0.229 4.569 4.340 0.000 0.000 0.283 482 L C 0.537 177.479 176.870 0.119 0.000 1.013 482 L CA -0.863 54.047 54.840 0.117 0.000 0.816 482 L CB 1.222 43.367 42.059 0.143 0.000 1.236 482 L HN 0.540 nan 8.230 nan 0.000 0.419 483 H N 3.770 122.859 119.070 0.032 0.000 3.173 483 H HA -0.098 4.458 4.556 0.000 0.000 0.311 483 H C -0.618 174.708 175.328 -0.003 0.000 0.972 483 H CA 0.232 56.286 56.048 0.010 0.000 1.384 483 H CB 0.681 30.442 29.762 -0.002 0.000 1.349 483 H HN 0.547 nan 8.280 nan 0.000 0.582 484 D N 4.496 124.684 120.400 -0.353 0.000 2.554 484 D HA -0.041 4.599 4.640 0.000 0.000 0.251 484 D C -0.080 176.168 176.300 -0.087 0.000 1.213 484 D CA 0.777 54.651 54.000 -0.210 0.000 0.900 484 D CB 0.194 40.829 40.800 -0.274 0.000 1.135 484 D HN 0.390 nan 8.370 nan 0.000 0.522 485 T N 2.494 116.982 114.554 -0.110 0.000 2.823 485 T HA 0.204 4.554 4.350 0.000 0.000 0.279 485 T C 0.402 174.852 174.700 -0.417 0.000 0.998 485 T CA -0.928 60.980 62.100 -0.320 0.000 0.994 485 T CB 1.381 69.845 68.868 -0.673 0.000 0.960 485 T HN 0.135 nan 8.240 nan 0.000 0.448 486 N N 2.176 120.670 118.700 -0.343 0.000 2.558 486 N HA 0.199 4.939 4.740 0.000 0.000 0.233 486 N C 0.017 175.361 175.510 -0.277 0.000 1.038 486 N CA -0.598 52.313 53.050 -0.232 0.000 0.934 486 N CB 0.043 38.465 38.487 -0.107 0.000 1.175 486 N HN 0.442 nan 8.380 nan 0.000 0.512 487 F N 1.791 121.709 119.950 -0.053 0.000 2.325 487 F HA 0.073 4.600 4.527 0.000 0.000 0.299 487 F C 2.277 178.008 175.800 -0.115 0.000 1.090 487 F CA 0.629 58.564 58.000 -0.108 0.000 1.392 487 F CB -0.259 38.588 39.000 -0.254 0.000 1.053 487 F HN 0.576 nan 8.300 nan 0.000 0.521 488 A N 0.160 123.017 122.820 0.062 0.000 1.902 488 A HA -0.180 4.140 4.320 0.000 0.000 0.217 488 A C 2.404 180.016 177.584 0.046 0.000 1.181 488 A CA 1.378 53.435 52.037 0.034 0.000 0.623 488 A CB -0.619 18.386 19.000 0.009 0.000 0.818 488 A HN 0.239 nan 8.150 nan 0.000 0.443 489 R N -0.659 119.854 120.500 0.023 0.000 2.081 489 R HA -0.064 4.276 4.340 0.000 0.000 0.235 489 R C 1.997 178.334 176.300 0.062 0.000 1.131 489 R CA 1.566 57.682 56.100 0.027 0.000 0.960 489 R CB -0.405 29.893 30.300 -0.003 0.000 0.856 489 R HN 0.616 nan 8.270 nan 0.000 0.436 490 I N 0.246 120.858 120.570 0.071 0.000 2.252 490 I HA -0.256 3.914 4.170 0.000 0.000 0.245 490 I C 2.555 178.810 176.117 0.230 0.000 1.102 490 I CA 1.174 62.553 61.300 0.132 0.000 1.385 490 I CB -0.351 37.740 38.000 0.151 0.000 1.064 490 I HN 0.185 nan 8.210 nan 0.000 0.414 491 A N 0.493 123.455 122.820 0.236 0.000 1.865 491 A HA -0.232 4.088 4.320 0.000 0.000 0.217 491 A C 2.244 179.998 177.584 0.283 0.000 1.191 491 A CA 1.667 53.952 52.037 0.413 0.000 0.623 491 A CB -0.548 18.643 19.000 0.319 0.000 0.826 491 A HN 0.361 nan 8.150 nan 0.000 0.444 492 E N -0.208 120.092 120.200 0.167 0.000 2.118 492 E HA -0.190 4.160 4.350 0.000 0.000 0.195 492 E C 2.266 178.930 176.600 0.107 0.000 0.992 492 E CA 1.293 57.760 56.400 0.112 0.000 0.804 492 E CB -0.503 29.240 29.700 0.072 0.000 0.741 492 E HN 0.607 nan 8.360 nan 0.000 0.458 493 A N 0.356 123.248 122.820 0.119 0.000 2.067 493 A HA -0.127 4.193 4.320 0.000 0.000 0.219 493 A C 2.313 179.965 177.584 0.113 0.000 1.158 493 A CA 0.897 52.994 52.037 0.100 0.000 0.661 493 A CB -0.400 18.656 19.000 0.094 0.000 0.801 493 A HN 0.305 nan 8.150 nan 0.000 0.452 494 C N -1.336 118.062 119.300 0.164 0.000 2.626 494 C HA 0.450 4.910 4.460 0.000 0.000 0.266 494 C C 1.963 176.990 174.990 0.061 0.000 1.317 494 C CA 0.218 59.318 59.018 0.136 0.000 1.716 494 C CB -1.034 26.841 27.740 0.226 0.000 1.819 494 C HN 1.025 nan 8.230 nan 0.000 0.578 495 G N 0.929 109.771 108.800 0.070 0.000 2.141 495 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 495 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 495 G C -0.128 174.788 174.900 0.027 0.000 0.982 495 G CA -0.093 45.029 45.100 0.036 0.000 0.662 495 G HN 0.530 nan 8.290 nan 0.000 0.527 496 I N 1.481 122.087 120.570 0.060 0.000 2.460 496 I HA 0.347 4.517 4.170 0.000 0.000 0.298 496 I C 0.910 177.096 176.117 0.114 0.000 0.989 496 I CA -0.815 60.529 61.300 0.073 0.000 1.173 496 I CB 1.642 39.697 38.000 0.091 0.000 1.338 496 I HN 0.011 nan 8.210 nan 0.000 0.456 497 T N 4.284 118.888 114.554 0.082 0.000 2.871 497 T HA 0.244 4.594 4.350 0.000 0.000 0.296 497 T C 0.294 175.045 174.700 0.084 0.000 0.998 497 T CA -0.223 61.917 62.100 0.067 0.000 1.162 497 T CB 0.233 69.125 68.868 0.041 0.000 0.947 497 T HN 0.815 nan 8.240 nan 0.000 0.536 498 G N 2.484 111.322 108.800 0.064 0.000 2.530 498 G HA2 0.656 4.616 3.960 0.000 0.000 0.316 498 G HA3 0.656 4.616 3.960 0.000 0.000 0.316 498 G C -0.808 174.097 174.900 0.009 0.000 1.298 498 G CA -0.744 44.385 45.100 0.048 0.000 0.948 498 G HN 0.745 nan 8.290 nan 0.000 0.486 499 I N 1.624 122.185 120.570 -0.017 0.000 2.418 499 I HA 0.372 4.542 4.170 0.000 0.000 0.287 499 I C -0.080 176.008 176.117 -0.048 0.000 1.008 499 I CA -0.995 60.281 61.300 -0.040 0.000 1.104 499 I CB 2.166 40.126 38.000 -0.067 0.000 1.264 499 I HN 0.336 nan 8.210 nan 0.000 0.438 500 R N 5.938 126.414 120.500 -0.041 0.000 2.229 500 R HA 0.574 4.914 4.340 0.000 0.000 0.328 500 R C -1.579 174.688 176.300 -0.054 0.000 1.009 500 R CA -0.283 55.793 56.100 -0.041 0.000 0.864 500 R CB 0.994 31.276 30.300 -0.029 0.000 1.085 500 R HN 0.445 nan 8.270 nan 0.000 0.453 501 V N 5.593 125.467 119.914 -0.066 0.000 2.409 501 V HA 0.332 4.452 4.120 0.000 0.000 0.291 501 V C 0.258 176.311 176.094 -0.067 0.000 1.020 501 V CA -0.403 61.853 62.300 -0.075 0.000 0.848 501 V CB 1.540 33.302 31.823 -0.101 0.000 0.990 501 V HN 0.959 nan 8.190 nan 0.000 0.430 502 E N 2.331 122.496 120.200 -0.059 0.000 2.508 502 E HA 0.224 4.574 4.350 0.000 0.000 0.217 502 E C -0.069 176.494 176.600 -0.061 0.000 0.896 502 E CA -0.073 56.294 56.400 -0.056 0.000 1.118 502 E CB 1.022 30.693 29.700 -0.048 0.000 1.133 502 E HN 0.554 nan 8.360 nan 0.000 0.526 503 K N 0.475 120.841 120.400 -0.057 0.000 2.221 503 K HA 0.474 4.794 4.320 0.000 0.000 0.258 503 K C 0.430 177.003 176.600 -0.045 0.000 0.944 503 K CA -0.203 56.048 56.287 -0.059 0.000 0.823 503 K CB 1.795 34.263 32.500 -0.052 0.000 1.113 503 K HN -0.077 nan 8.250 nan 0.000 0.431 504 A N 1.582 124.367 122.820 -0.059 0.000 1.978 504 A HA -0.194 4.126 4.320 0.000 0.000 0.220 504 A C 1.988 179.605 177.584 0.055 0.000 1.170 504 A CA 2.283 54.317 52.037 -0.004 0.000 0.636 504 A CB -0.661 18.241 19.000 -0.163 0.000 0.810 504 A HN 0.797 nan 8.150 nan 0.000 0.448 505 S N -0.269 115.425 115.700 -0.009 0.000 2.474 505 S HA -0.114 4.356 4.470 0.000 0.000 0.235 505 S C 1.335 175.940 174.600 0.008 0.000 0.997 505 S CA 1.222 59.425 58.200 0.005 0.000 0.949 505 S CB -0.341 62.845 63.200 -0.024 0.000 0.766 505 S HN 0.711 nan 8.310 nan 0.000 0.517 506 E N 0.652 120.846 120.200 -0.010 0.000 2.442 506 E HA 0.095 4.445 4.350 0.000 0.000 0.195 506 E C 1.698 178.266 176.600 -0.054 0.000 1.030 506 E CA 0.261 56.639 56.400 -0.038 0.000 0.869 506 E CB -0.055 29.614 29.700 -0.051 0.000 0.857 506 E HN 0.365 nan 8.360 nan 0.000 0.505 507 V N 1.952 121.855 119.914 -0.018 0.000 2.261 507 V HA -0.280 3.840 4.120 0.000 0.000 0.246 507 V C 1.670 177.694 176.094 -0.117 0.000 1.047 507 V CA 2.099 64.359 62.300 -0.067 0.000 1.015 507 V CB -0.361 31.438 31.823 -0.040 0.000 0.642 507 V HN 0.207 nan 8.190 nan 0.000 0.446 508 D N 0.003 120.374 120.400 -0.047 0.000 2.106 508 D HA -0.224 4.416 4.640 0.000 0.000 0.191 508 D C 2.157 178.236 176.300 -0.367 0.000 0.997 508 D CA 1.897 55.828 54.000 -0.114 0.000 0.834 508 D CB -0.334 40.517 40.800 0.085 0.000 0.956 508 D HN 0.744 nan 8.370 nan 0.000 0.448 509 E N 0.818 120.881 120.200 -0.228 0.000 2.150 509 E HA -0.065 4.285 4.350 0.000 0.000 0.193 509 E C 1.828 178.269 176.600 -0.264 0.000 0.985 509 E CA 1.486 57.741 56.400 -0.241 0.000 0.814 509 E CB -0.280 29.335 29.700 -0.141 0.000 0.752 509 E HN 0.165 nan 8.360 nan 0.000 0.466 510 A N 1.115 123.793 122.820 -0.237 0.000 1.898 510 A HA -0.049 4.271 4.320 0.000 0.000 0.216 510 A C 2.304 179.674 177.584 -0.356 0.000 1.181 510 A CA 1.389 53.283 52.037 -0.238 0.000 0.620 510 A CB -0.696 18.192 19.000 -0.187 0.000 0.819 510 A HN 0.338 nan 8.150 nan 0.000 0.442 511 L N -0.959 119.986 121.223 -0.463 0.000 2.056 511 L HA -0.232 4.109 4.340 0.000 0.000 0.207 511 L C 2.894 179.208 176.870 -0.927 0.000 1.078 511 L CA 1.482 55.860 54.840 -0.769 0.000 0.749 511 L CB -0.655 41.044 42.059 -0.600 0.000 0.901 511 L HN 0.477 nan 8.230 nan 0.000 0.433 512 Q N -0.417 118.965 119.800 -0.697 0.000 2.084 512 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 512 Q C 2.351 178.186 176.000 -0.276 0.000 0.978 512 Q CA 1.387 56.899 55.803 -0.485 0.000 0.844 512 Q CB -0.168 28.267 28.738 -0.506 0.000 0.898 512 Q HN 0.360 nan 8.270 nan 0.000 0.426 513 R N 0.484 120.826 120.500 -0.264 0.000 2.070 513 R HA -0.164 4.177 4.340 0.000 0.000 0.233 513 R C 2.197 178.424 176.300 -0.122 0.000 1.137 513 R CA 1.358 57.364 56.100 -0.156 0.000 0.945 513 R CB -0.320 29.896 30.300 -0.139 0.000 0.845 513 R HN 0.243 nan 8.270 nan 0.000 0.430 514 A N 0.652 123.350 122.820 -0.202 0.000 1.908 514 A HA -0.174 4.146 4.320 0.000 0.000 0.218 514 A C 1.930 179.567 177.584 0.089 0.000 1.181 514 A CA 1.426 53.398 52.037 -0.109 0.000 0.627 514 A CB -0.670 18.203 19.000 -0.211 0.000 0.818 514 A HN 0.378 nan 8.150 nan 0.000 0.445 515 F N 0.653 120.581 119.950 -0.036 0.000 2.259 515 F HA -0.022 4.505 4.527 0.000 0.000 0.298 515 F C 2.670 178.455 175.800 -0.025 0.000 1.088 515 F CA 0.819 58.806 58.000 -0.023 0.000 1.358 515 F CB -1.050 37.943 39.000 -0.012 0.000 1.040 515 F HN 0.157 nan 8.300 nan 0.000 0.505 516 S N -0.115 115.667 115.700 0.136 0.000 2.414 516 S HA 0.053 4.524 4.470 0.000 0.000 0.227 516 S C 1.032 175.660 174.600 0.045 0.000 1.022 516 S CA 0.047 58.288 58.200 0.067 0.000 0.958 516 S CB -0.291 62.923 63.200 0.023 0.000 0.797 516 S HN 0.086 nan 8.310 nan 0.000 0.493 517 I N 3.044 123.639 120.570 0.041 0.000 2.752 517 I HA -0.070 4.100 4.170 0.000 0.000 0.289 517 I C 0.388 176.526 176.117 0.034 0.000 1.197 517 I CA 0.083 61.400 61.300 0.029 0.000 1.432 517 I CB 0.281 38.296 38.000 0.024 0.000 1.359 517 I HN 0.013 nan 8.210 nan 0.000 0.571 518 D N 6.035 126.448 120.400 0.022 0.000 2.688 518 D HA 0.386 5.026 4.640 0.000 0.000 0.228 518 D C 0.111 176.421 176.300 0.017 0.000 1.116 518 D CA 0.433 54.443 54.000 0.017 0.000 1.023 518 D CB -0.259 40.547 40.800 0.010 0.000 1.100 518 D HN 0.715 nan 8.370 nan 0.000 0.487 519 G N 1.339 110.154 108.800 0.024 0.000 2.315 519 G HA2 0.213 4.173 3.960 0.000 0.000 0.294 519 G HA3 0.213 4.173 3.960 0.000 0.000 0.294 519 G C -3.155 171.767 174.900 0.037 0.000 1.300 519 G CA -0.986 44.128 45.100 0.023 0.000 0.843 519 G HN 0.026 nan 8.290 nan 0.000 0.527 520 P HA 0.574 nan 4.420 nan 0.000 0.277 520 P C -0.697 176.654 177.300 0.084 0.000 1.240 520 P CA -0.332 62.803 63.100 0.059 0.000 0.798 520 P CB 1.862 33.580 31.700 0.030 0.000 0.979 521 V N 2.836 122.821 119.914 0.119 0.000 2.932 521 V HA 0.360 4.480 4.120 0.000 0.000 0.307 521 V C -0.277 175.896 176.094 0.132 0.000 1.147 521 V CA -0.747 61.620 62.300 0.112 0.000 0.951 521 V CB 2.291 34.158 31.823 0.073 0.000 1.031 521 V HN 0.451 nan 8.190 nan 0.000 0.426 522 L N 4.468 125.761 121.223 0.118 0.000 2.305 522 L HA 0.748 5.088 4.340 0.000 0.000 0.284 522 L C -1.003 175.845 176.870 -0.037 0.000 1.013 522 L CA -0.451 54.404 54.840 0.026 0.000 0.819 522 L CB 1.598 43.644 42.059 -0.022 0.000 1.227 522 L HN 0.525 nan 8.230 nan 0.000 0.417 523 V N 3.693 123.562 119.914 -0.076 0.000 2.328 523 V HA 0.264 4.385 4.120 0.000 0.000 0.278 523 V C -0.511 175.504 176.094 -0.132 0.000 1.021 523 V CA -0.528 61.711 62.300 -0.102 0.000 0.838 523 V CB 1.269 33.017 31.823 -0.125 0.000 0.999 523 V HN 0.652 nan 8.190 nan 0.000 0.447 524 D N 4.815 125.154 120.400 -0.101 0.000 2.467 524 D HA 0.339 4.979 4.640 0.000 0.000 0.220 524 D C -0.537 175.717 176.300 -0.076 0.000 1.103 524 D CA -0.093 53.864 54.000 -0.071 0.000 0.886 524 D CB 1.321 42.130 40.800 0.015 0.000 1.025 524 D HN 0.280 nan 8.370 nan 0.000 0.514 525 V N 4.528 124.366 119.914 -0.126 0.000 2.328 525 V HA 0.223 4.343 4.120 0.000 0.000 0.278 525 V C 0.480 176.514 176.094 -0.100 0.000 1.021 525 V CA -1.023 61.186 62.300 -0.150 0.000 0.838 525 V CB 1.524 33.183 31.823 -0.274 0.000 0.999 525 V HN 0.287 nan 8.190 nan 0.000 0.447 526 V N 6.941 126.820 119.914 -0.060 0.000 2.446 526 V HA 0.205 4.325 4.120 0.000 0.000 0.276 526 V C 0.357 176.428 176.094 -0.039 0.000 1.030 526 V CA 0.183 62.468 62.300 -0.025 0.000 1.033 526 V CB 0.970 32.779 31.823 -0.023 0.000 0.993 526 V HN 0.763 nan 8.190 nan 0.000 0.477 527 V N 3.014 122.928 119.914 -0.000 0.000 3.019 527 V HA 1.017 5.137 4.120 0.000 0.000 0.317 527 V C 0.215 176.341 176.094 0.054 0.000 1.094 527 V CA -0.866 61.440 62.300 0.009 0.000 1.000 527 V CB 1.808 33.657 31.823 0.044 0.000 1.060 527 V HN 0.868 nan 8.190 nan 0.000 0.443 528 A N 1.912 124.765 122.820 0.055 0.000 2.286 528 A HA 0.663 4.983 4.320 0.000 0.000 0.286 528 A C 0.207 177.884 177.584 0.155 0.000 1.097 528 A CA -0.731 51.360 52.037 0.089 0.000 0.821 528 A CB 0.261 19.314 19.000 0.089 0.000 1.076 528 A HN 0.846 nan 8.150 nan 0.000 0.490 529 K N 1.804 122.290 120.400 0.144 0.000 2.401 529 K HA 0.331 4.651 4.320 0.000 0.000 0.278 529 K C -0.048 176.664 176.600 0.186 0.000 1.018 529 K CA 0.167 56.555 56.287 0.167 0.000 0.981 529 K CB 0.441 33.011 32.500 0.117 0.000 0.933 529 K HN 0.702 nan 8.250 nan 0.000 0.477 530 E N 1.565 121.916 120.200 0.251 0.000 2.447 530 E HA 0.427 4.777 4.350 0.000 0.000 0.258 530 E C -0.546 176.193 176.600 0.233 0.000 0.916 530 E CA -0.747 55.810 56.400 0.261 0.000 0.846 530 E CB 1.436 31.371 29.700 0.391 0.000 1.517 530 E HN 0.427 nan 8.360 nan 0.000 0.418 531 E N -0.019 120.320 120.200 0.233 0.000 2.359 531 E HA 0.373 4.723 4.350 0.000 0.000 0.266 531 E C 0.764 177.489 176.600 0.209 0.000 0.920 531 E CA -0.456 56.041 56.400 0.163 0.000 0.788 531 E CB 1.778 31.541 29.700 0.104 0.000 1.279 531 E HN 0.184 nan 8.360 nan 0.000 0.438 532 L N 0.626 121.934 121.223 0.140 0.000 2.249 532 L HA 0.198 4.538 4.340 0.000 0.000 0.207 532 L C 1.096 178.070 176.870 0.174 0.000 1.090 532 L CA 0.131 55.062 54.840 0.153 0.000 0.802 532 L CB -0.096 42.029 42.059 0.110 0.000 0.947 532 L HN 0.499 nan 8.230 nan 0.000 0.453 533 A N 0.994 123.904 122.820 0.149 0.000 2.555 533 A HA 0.290 4.610 4.320 0.000 0.000 0.233 533 A C -0.246 177.417 177.584 0.132 0.000 1.060 533 A CA 0.426 52.552 52.037 0.149 0.000 0.759 533 A CB -0.236 18.829 19.000 0.108 0.000 0.995 533 A HN 0.237 nan 8.150 nan 0.000 0.506 534 I N 3.428 124.076 120.570 0.129 0.000 2.439 534 I HA 0.307 4.478 4.170 0.000 0.000 0.285 534 I C -2.003 174.160 176.117 0.077 0.000 1.021 534 I CA -1.703 59.647 61.300 0.084 0.000 1.091 534 I CB 1.966 39.997 38.000 0.052 0.000 1.242 534 I HN 0.535 nan 8.210 nan 0.000 0.439 535 P HA 0.190 nan 4.420 nan 0.000 0.268 535 P C -2.418 174.908 177.300 0.044 0.000 1.204 535 P CA -0.771 62.356 63.100 0.045 0.000 0.768 535 P CB -0.253 31.462 31.700 0.025 0.000 0.842 536 P HA 0.083 nan 4.420 nan 0.000 0.271 536 P C -0.304 177.015 177.300 0.033 0.000 1.238 536 P CA 0.006 63.142 63.100 0.060 0.000 0.794 536 P CB 0.551 32.292 31.700 0.069 0.000 0.959 537 Q N 0.046 119.864 119.800 0.029 0.000 2.248 537 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 537 Q C -0.287 175.721 176.000 0.013 0.000 1.007 537 Q CA -1.088 54.722 55.803 0.011 0.000 0.877 537 Q CB 0.893 29.631 28.738 0.001 0.000 1.315 537 Q HN 0.515 nan 8.270 nan 0.000 0.454 538 I N 1.840 122.413 120.570 0.005 0.000 2.815 538 I HA 0.012 4.182 4.170 0.000 0.000 0.291 538 I C -0.158 175.964 176.117 0.008 0.000 1.209 538 I CA 0.329 61.632 61.300 0.006 0.000 1.431 538 I CB 0.261 38.262 38.000 0.001 0.000 1.351 538 I HN 0.626 nan 8.210 nan 0.000 0.585 539 K N 0.000 120.405 120.400 0.009 0.000 2.780 539 K HA 0.000 4.320 4.320 0.000 0.000 0.191 539 K CA 0.000 56.292 56.287 0.009 0.000 0.838 539 K CB 0.000 32.507 32.500 0.011 0.000 1.064 539 K HN 0.000 nan 8.250 nan 0.000 0.543