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_B 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 XXXXXXXDGT ELHDTNFARI AEACGITGIR DATA SEQUENCE VEKASEVDEA LQRAFSIDGP VLVDVVVAKE ELAIP 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 2.798 123.211 120.400 0.023 0.000 2.237 2 K HA 0.478 4.799 4.320 0.002 0.000 0.270 2 K C -0.338 176.280 176.600 0.031 0.000 1.015 2 K CA 0.169 56.470 56.287 0.023 0.000 0.949 2 K CB 0.990 33.499 32.500 0.015 0.000 0.976 2 K HN 0.705 nan 8.250 nan 0.000 0.472 3 Q N 0.818 120.641 119.800 0.038 0.000 2.522 3 Q HA 0.263 4.604 4.340 0.002 0.000 0.285 3 Q C -1.235 174.796 176.000 0.051 0.000 0.982 3 Q CA -1.015 54.818 55.803 0.050 0.000 0.805 3 Q CB 1.477 30.260 28.738 0.075 0.000 1.457 3 Q HN 0.667 nan 8.270 nan 0.000 0.394 4 T N -1.475 113.110 114.554 0.052 0.000 2.849 4 T HA 0.268 4.619 4.350 0.002 0.000 0.284 4 T C 1.294 176.042 174.700 0.081 0.000 1.004 4 T CA -0.186 61.942 62.100 0.048 0.000 1.021 4 T CB 1.051 69.940 68.868 0.035 0.000 1.013 4 T HN 0.442 nan 8.240 nan 0.000 0.527 5 V N 1.866 121.818 119.914 0.063 0.000 2.324 5 V HA -0.177 3.944 4.120 0.002 0.000 0.250 5 V C 3.086 179.262 176.094 0.136 0.000 1.060 5 V CA 2.485 64.838 62.300 0.089 0.000 1.042 5 V CB -1.623 30.231 31.823 0.051 0.000 0.650 5 V HN 1.086 nan 8.190 nan 0.000 0.450 6 A N -0.251 122.621 122.820 0.087 0.000 1.902 6 A HA -0.102 4.219 4.320 0.002 0.000 0.217 6 A C 2.419 180.046 177.584 0.073 0.000 1.181 6 A CA 2.033 54.114 52.037 0.073 0.000 0.623 6 A CB -0.743 18.281 19.000 0.039 0.000 0.818 6 A HN 0.588 nan 8.150 nan 0.000 0.443 7 A N -1.453 121.412 122.820 0.075 0.000 1.933 7 A HA -0.116 4.205 4.320 0.002 0.000 0.218 7 A C 2.127 179.758 177.584 0.079 0.000 1.175 7 A CA 1.644 53.719 52.037 0.062 0.000 0.628 7 A CB -0.814 18.221 19.000 0.059 0.000 0.814 7 A HN 0.765 nan 8.150 nan 0.000 0.444 8 Y N 0.578 120.890 120.300 0.020 0.000 2.181 8 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 8 Y C 1.961 177.876 175.900 0.024 0.000 1.146 8 Y CA 1.859 59.975 58.100 0.027 0.000 1.164 8 Y CB -0.256 38.222 38.460 0.031 0.000 0.982 8 Y HN 0.276 nan 8.280 nan 0.000 0.515 9 I N 0.194 120.801 120.570 0.061 0.000 2.179 9 I HA -0.344 3.827 4.170 0.002 0.000 0.242 9 I C 2.715 178.771 176.117 -0.100 0.000 1.088 9 I CA 1.315 62.596 61.300 -0.030 0.000 1.357 9 I CB -0.845 37.193 38.000 0.063 0.000 1.051 9 I HN 0.352 nan 8.210 nan 0.000 0.409 10 A N 0.462 123.253 122.820 -0.048 0.000 1.902 10 A HA -0.206 4.115 4.320 0.002 0.000 0.217 10 A C 2.350 179.885 177.584 -0.081 0.000 1.181 10 A CA 1.507 53.516 52.037 -0.046 0.000 0.623 10 A CB -0.396 18.597 19.000 -0.012 0.000 0.818 10 A HN 0.194 nan 8.150 nan 0.000 0.443 11 K N -0.582 119.758 120.400 -0.100 0.000 2.057 11 K HA -0.095 4.226 4.320 0.002 0.000 0.207 11 K C 2.116 178.628 176.600 -0.146 0.000 1.049 11 K CA 1.835 58.061 56.287 -0.101 0.000 0.931 11 K CB -0.789 31.660 32.500 -0.085 0.000 0.714 11 K HN 0.544 nan 8.250 nan 0.000 0.440 12 T N 2.229 116.627 114.554 -0.260 0.000 2.777 12 T HA -0.049 4.302 4.350 0.002 0.000 0.266 12 T C 2.035 176.604 174.700 -0.217 0.000 1.040 12 T CA 0.881 62.828 62.100 -0.255 0.000 1.141 12 T CB -0.144 68.487 68.868 -0.394 0.000 0.868 12 T HN 0.109 nan 8.240 nan 0.000 0.444 13 L N 0.854 121.950 121.223 -0.212 0.000 2.042 13 L HA -0.128 4.213 4.340 0.002 0.000 0.210 13 L C 2.819 179.595 176.870 -0.156 0.000 1.076 13 L CA 1.523 56.238 54.840 -0.208 0.000 0.749 13 L CB -0.594 41.378 42.059 -0.144 0.000 0.893 13 L HN 0.359 nan 8.230 nan 0.000 0.432 14 E N -0.138 120.000 120.200 -0.104 0.000 2.085 14 E HA -0.279 4.072 4.350 0.002 0.000 0.194 14 E C 2.331 178.899 176.600 -0.054 0.000 0.994 14 E CA 1.637 57.998 56.400 -0.066 0.000 0.801 14 E CB 0.011 29.687 29.700 -0.040 0.000 0.743 14 E HN 0.326 nan 8.360 nan 0.000 0.453 15 S N -0.496 115.176 115.700 -0.046 0.000 2.402 15 S HA -0.055 4.416 4.470 0.002 0.000 0.229 15 S C 1.832 176.426 174.600 -0.011 0.000 1.021 15 S CA 1.004 59.208 58.200 0.007 0.000 0.974 15 S CB -0.152 63.078 63.200 0.052 0.000 0.800 15 S HN 0.398 nan 8.310 nan 0.000 0.484 16 A N -0.221 122.521 122.820 -0.130 0.000 2.235 16 A HA 0.463 4.784 4.320 0.002 0.000 0.208 16 A C 1.654 179.153 177.584 -0.142 0.000 1.172 16 A CA 0.922 52.810 52.037 -0.247 0.000 0.786 16 A CB -1.103 17.428 19.000 -0.781 0.000 0.804 16 A HN 1.367 nan 8.150 nan 0.000 0.479 17 G N -1.195 107.547 108.800 -0.096 0.000 2.157 17 G HA2 -0.134 3.827 3.960 0.002 0.000 0.248 17 G HA3 -0.134 3.827 3.960 0.002 0.000 0.248 17 G C 0.491 175.345 174.900 -0.077 0.000 0.979 17 G CA 0.484 45.541 45.100 -0.072 0.000 0.650 17 G HN 1.781 nan 8.290 nan 0.000 0.529 18 V N -0.271 119.585 119.914 -0.098 0.000 2.673 18 V HA 0.570 4.691 4.120 0.002 0.000 0.303 18 V C 1.204 177.266 176.094 -0.055 0.000 1.046 18 V CA 1.364 63.619 62.300 -0.074 0.000 1.126 18 V CB 1.138 32.911 31.823 -0.083 0.000 0.934 18 V HN 0.347 nan 8.190 nan 0.000 0.487 19 K N 5.092 125.466 120.400 -0.044 0.000 2.348 19 K HA 0.286 4.607 4.320 0.002 0.000 0.194 19 K C 0.394 176.947 176.600 -0.078 0.000 1.052 19 K CA 0.291 56.548 56.287 -0.049 0.000 1.004 19 K CB 0.360 32.838 32.500 -0.037 0.000 0.873 19 K HN 0.897 nan 8.250 nan 0.000 0.523 20 R N 0.124 120.567 120.500 -0.095 0.000 2.692 20 R HA 0.481 4.822 4.340 0.002 0.000 0.269 20 R C -1.430 174.752 176.300 -0.197 0.000 1.030 20 R CA -0.767 55.212 56.100 -0.201 0.000 0.882 20 R CB 0.983 31.061 30.300 -0.371 0.000 1.250 20 R HN -0.143 nan 8.270 nan 0.000 0.465 21 I N 1.176 121.580 120.570 -0.277 0.000 2.465 21 I HA 0.394 4.565 4.170 0.002 0.000 0.291 21 I C -1.092 174.661 176.117 -0.607 0.000 1.014 21 I CA -0.740 60.421 61.300 -0.233 0.000 1.093 21 I CB 1.665 39.657 38.000 -0.013 0.000 1.267 21 I HN 0.480 nan 8.210 nan 0.000 0.431 22 W N 5.005 126.052 121.300 -0.422 0.000 2.390 22 W HA 0.705 5.367 4.660 0.002 0.000 0.312 22 W C 0.617 176.784 176.519 -0.588 0.000 1.123 22 W CA 0.023 57.066 57.345 -0.503 0.000 1.202 22 W CB 1.599 30.903 29.460 -0.259 0.000 1.251 22 W HN 0.620 nan 8.180 nan 0.000 0.511 23 G N 0.187 108.656 108.800 -0.552 0.000 2.428 23 G HA2 0.519 4.480 3.960 0.002 0.000 0.305 23 G HA3 0.519 4.480 3.960 0.002 0.000 0.305 23 G C -2.160 172.768 174.900 0.048 0.000 1.260 23 G CA -0.804 44.169 45.100 -0.213 0.000 0.853 23 G HN 0.277 nan 8.290 nan 0.000 0.480 24 V N 1.054 121.162 119.914 0.322 0.000 2.709 24 V HA 0.629 4.750 4.120 0.002 0.000 0.308 24 V C 0.871 177.235 176.094 0.449 0.000 1.062 24 V CA -0.102 62.429 62.300 0.384 0.000 0.901 24 V CB 1.405 33.355 31.823 0.212 0.000 1.003 24 V HN 1.295 nan 8.190 nan 0.000 0.425 25 T N 1.319 116.085 114.554 0.353 0.000 2.652 25 T HA 0.705 5.056 4.350 0.002 0.000 0.319 25 T C 0.329 175.070 174.700 0.068 0.000 1.029 25 T CA 0.236 62.390 62.100 0.091 0.000 0.990 25 T CB 1.214 70.015 68.868 -0.110 0.000 1.098 25 T HN 1.534 nan 8.240 nan 0.000 0.520 26 G N -0.878 107.926 108.800 0.006 0.000 2.387 26 G HA2 0.400 4.361 3.960 0.002 0.000 0.294 26 G HA3 0.400 4.361 3.960 0.002 0.000 0.294 26 G C -0.443 174.456 174.900 -0.002 0.000 1.509 26 G CA -0.568 44.544 45.100 0.020 0.000 0.806 26 G HN 0.481 nan 8.290 nan 0.000 0.546 27 D N 0.177 120.588 120.400 0.018 0.000 2.178 27 D HA -0.093 4.548 4.640 0.002 0.000 0.201 27 D C 2.700 179.009 176.300 0.014 0.000 0.980 27 D CA 1.967 55.976 54.000 0.014 0.000 0.842 27 D CB 0.136 40.959 40.800 0.039 0.000 0.948 27 D HN 0.402 nan 8.370 nan 0.000 0.472 28 S N -0.564 115.153 115.700 0.029 0.000 2.507 28 S HA -0.043 4.428 4.470 0.002 0.000 0.235 28 S C 1.654 176.267 174.600 0.021 0.000 0.988 28 S CA 0.352 58.571 58.200 0.033 0.000 0.944 28 S CB -0.190 63.039 63.200 0.049 0.000 0.762 28 S HN 0.243 nan 8.310 nan 0.000 0.526 29 L N 0.989 122.211 121.223 -0.002 0.000 2.700 29 L HA 0.300 4.641 4.340 0.002 0.000 0.234 29 L C 1.445 178.270 176.870 -0.075 0.000 1.156 29 L CA -0.244 54.578 54.840 -0.029 0.000 0.946 29 L CB -0.256 41.775 42.059 -0.046 0.000 1.216 29 L HN 0.127 nan 8.230 nan 0.000 0.493 30 N N 1.120 119.786 118.700 -0.055 0.000 2.069 30 N HA -0.161 4.580 4.740 0.002 0.000 0.191 30 N C 1.947 177.421 175.510 -0.060 0.000 1.031 30 N CA 1.624 54.634 53.050 -0.067 0.000 0.852 30 N CB -0.390 38.073 38.487 -0.041 0.000 1.018 30 N HN 0.360 nan 8.380 nan 0.000 0.423 31 G N 1.161 109.942 108.800 -0.033 0.000 2.491 31 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 31 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 31 G C 1.588 176.471 174.900 -0.028 0.000 1.180 31 G CA 0.840 45.928 45.100 -0.019 0.000 0.774 31 G HN 0.283 nan 8.290 nan 0.000 0.562 32 L N 0.985 122.189 121.223 -0.032 0.000 2.017 32 L HA 0.005 4.346 4.340 0.002 0.000 0.208 32 L C 3.021 179.835 176.870 -0.092 0.000 1.073 32 L CA 2.428 57.248 54.840 -0.034 0.000 0.745 32 L CB -0.723 41.333 42.059 -0.005 0.000 0.894 32 L HN 0.189 nan 8.230 nan 0.000 0.432 33 S N -0.250 115.342 115.700 -0.180 0.000 2.359 33 S HA -0.208 4.263 4.470 0.002 0.000 0.224 33 S C 1.606 176.115 174.600 -0.152 0.000 1.035 33 S CA 1.453 59.497 58.200 -0.260 0.000 1.018 33 S CB -0.547 62.451 63.200 -0.336 0.000 0.876 33 S HN 0.545 nan 8.310 nan 0.000 0.448 34 D N 1.212 121.549 120.400 -0.105 0.000 2.104 34 D HA -0.089 4.552 4.640 0.002 0.000 0.194 34 D C 2.346 178.617 176.300 -0.048 0.000 0.994 34 D CA 1.638 55.597 54.000 -0.068 0.000 0.830 34 D CB -0.543 40.229 40.800 -0.047 0.000 0.959 34 D HN 0.532 nan 8.370 nan 0.000 0.452 35 S N -0.057 115.621 115.700 -0.037 0.000 2.436 35 S HA -0.023 4.448 4.470 0.002 0.000 0.228 35 S C 2.240 176.828 174.600 -0.019 0.000 1.014 35 S CA 0.229 58.418 58.200 -0.019 0.000 0.950 35 S CB -0.429 62.770 63.200 -0.002 0.000 0.784 35 S HN 0.210 nan 8.310 nan 0.000 0.504 36 L N 1.276 122.482 121.223 -0.028 0.000 2.046 36 L HA -0.082 4.259 4.340 0.002 0.000 0.208 36 L C 2.569 179.425 176.870 -0.022 0.000 1.077 36 L CA 1.653 56.484 54.840 -0.014 0.000 0.747 36 L CB -0.867 41.193 42.059 0.002 0.000 0.896 36 L HN 0.360 nan 8.230 nan 0.000 0.432 37 N N -0.213 118.460 118.700 -0.045 0.000 2.120 37 N HA -0.144 4.597 4.740 0.002 0.000 0.188 37 N C 1.939 177.434 175.510 -0.025 0.000 1.024 37 N CA 1.014 54.041 53.050 -0.039 0.000 0.852 37 N CB -0.004 38.449 38.487 -0.056 0.000 1.003 37 N HN 0.149 nan 8.380 nan 0.000 0.424 38 R N -0.106 120.381 120.500 -0.022 0.000 2.081 38 R HA -0.033 4.308 4.340 0.002 0.000 0.235 38 R C 2.148 178.443 176.300 -0.009 0.000 1.131 38 R CA 1.198 57.289 56.100 -0.014 0.000 0.960 38 R CB -0.162 30.131 30.300 -0.010 0.000 0.856 38 R HN 0.298 nan 8.270 nan 0.000 0.436 39 M N -0.883 118.712 119.600 -0.008 0.000 2.156 39 M HA 0.005 4.486 4.480 0.002 0.000 0.264 39 M C 0.943 177.239 176.300 -0.006 0.000 1.067 39 M CA 1.676 56.972 55.300 -0.006 0.000 1.131 39 M CB 0.212 32.809 32.600 -0.006 0.000 1.368 39 M HN 0.453 nan 8.290 nan 0.000 0.416 40 G N 0.065 108.861 108.800 -0.007 0.000 2.225 40 G HA2 -0.306 3.655 3.960 0.002 0.000 0.267 40 G HA3 -0.306 3.655 3.960 0.002 0.000 0.267 40 G C 0.489 175.385 174.900 -0.008 0.000 1.024 40 G CA 0.912 46.007 45.100 -0.007 0.000 0.784 40 G HN 0.570 nan 8.290 nan 0.000 0.507 41 T N -2.898 111.651 114.554 -0.008 0.000 3.174 41 T HA 0.441 4.792 4.350 0.002 0.000 0.252 41 T C 1.252 175.941 174.700 -0.018 0.000 0.984 41 T CA 0.315 62.407 62.100 -0.013 0.000 1.113 41 T CB 0.388 69.248 68.868 -0.012 0.000 1.088 41 T HN 0.356 nan 8.240 nan 0.000 0.442 42 I N 2.710 123.271 120.570 -0.014 0.000 2.496 42 I HA 0.286 4.457 4.170 0.002 0.000 0.285 42 I C 0.298 176.411 176.117 -0.007 0.000 1.080 42 I CA -0.403 60.886 61.300 -0.019 0.000 1.404 42 I CB 1.045 39.040 38.000 -0.009 0.000 1.403 42 I HN 0.407 nan 8.210 nan 0.000 0.539 43 E N 7.159 127.332 120.200 -0.045 0.000 2.197 43 E HA 0.078 4.429 4.350 0.002 0.000 0.281 43 E C -1.145 175.422 176.600 -0.055 0.000 0.995 43 E CA -0.735 55.636 56.400 -0.049 0.000 0.808 43 E CB 1.118 30.754 29.700 -0.107 0.000 1.093 43 E HN 0.567 nan 8.360 nan 0.000 0.394 44 W N 7.636 128.836 121.300 -0.166 0.000 2.335 44 W HA 0.206 4.868 4.660 0.002 0.000 0.306 44 W C -1.338 175.038 176.519 -0.238 0.000 1.216 44 W CA -0.828 56.412 57.345 -0.175 0.000 1.237 44 W CB 1.052 30.451 29.460 -0.102 0.000 1.243 44 W HN 0.465 nan 8.180 nan 0.000 0.493 45 M N 6.030 125.070 119.600 -0.933 0.000 2.047 45 M HA 0.065 4.547 4.480 0.002 0.000 0.342 45 M C -0.031 175.851 176.300 -0.697 0.000 1.058 45 M CA -0.294 54.507 55.300 -0.832 0.000 0.991 45 M CB 0.804 32.543 32.600 -1.435 0.000 1.474 45 M HN 0.270 nan 8.290 nan 0.000 0.419 46 S N 3.027 118.540 115.700 -0.312 0.000 2.430 46 S HA 0.493 4.964 4.470 0.002 0.000 0.289 46 S C 0.392 175.016 174.600 0.041 0.000 1.143 46 S CA -0.377 57.792 58.200 -0.053 0.000 1.067 46 S CB 0.323 63.653 63.200 0.216 0.000 0.964 46 S HN 0.761 nan 8.310 nan 0.000 0.485 47 T N 3.124 117.729 114.554 0.084 0.000 2.923 47 T HA 0.528 4.879 4.350 0.002 0.000 0.281 47 T C 1.088 175.866 174.700 0.131 0.000 0.995 47 T CA -0.907 61.272 62.100 0.132 0.000 0.985 47 T CB 0.759 69.728 68.868 0.169 0.000 1.114 47 T HN 0.434 nan 8.240 nan 0.000 0.548 48 R N -0.337 120.241 120.500 0.130 0.000 2.173 48 R HA 0.177 4.518 4.340 0.002 0.000 0.208 48 R C 0.502 176.893 176.300 0.152 0.000 1.035 48 R CA 0.690 56.865 56.100 0.126 0.000 1.004 48 R CB -0.673 29.694 30.300 0.110 0.000 0.917 48 R HN 0.763 nan 8.270 nan 0.000 0.462 49 H N 0.061 119.169 119.070 0.064 0.000 2.759 49 H HA 0.198 4.755 4.556 0.002 0.000 0.354 49 H C -0.097 175.270 175.328 0.066 0.000 1.074 49 H CA -0.285 55.784 56.048 0.036 0.000 1.226 49 H CB 1.805 31.532 29.762 -0.057 0.000 1.648 49 H HN -0.195 nan 8.280 nan 0.000 0.529 50 E N 2.402 122.725 120.200 0.205 0.000 2.265 50 E HA -0.159 4.192 4.350 0.002 0.000 0.196 50 E C 1.667 178.428 176.600 0.269 0.000 0.996 50 E CA 1.058 57.599 56.400 0.236 0.000 0.832 50 E CB 0.259 30.090 29.700 0.218 0.000 0.756 50 E HN 0.736 nan 8.360 nan 0.000 0.491 51 E N 0.343 120.815 120.200 0.453 0.000 2.085 51 E HA -0.202 4.149 4.350 0.002 0.000 0.194 51 E C 1.737 178.435 176.600 0.163 0.000 0.994 51 E CA 1.344 57.855 56.400 0.186 0.000 0.801 51 E CB 0.117 29.806 29.700 -0.018 0.000 0.743 51 E HN 0.129 nan 8.360 nan 0.000 0.453 52 V N 1.006 121.035 119.914 0.191 0.000 2.427 52 V HA -0.221 3.900 4.120 0.002 0.000 0.248 52 V C 2.414 178.544 176.094 0.061 0.000 1.051 52 V CA 1.549 63.947 62.300 0.162 0.000 1.048 52 V CB -0.672 31.213 31.823 0.103 0.000 0.666 52 V HN 0.443 nan 8.190 nan 0.000 0.456 53 A N 0.246 123.112 122.820 0.078 0.000 1.908 53 A HA -0.175 4.146 4.320 0.002 0.000 0.218 53 A C 2.434 179.946 177.584 -0.121 0.000 1.181 53 A CA 2.285 54.344 52.037 0.037 0.000 0.627 53 A CB -0.768 18.299 19.000 0.112 0.000 0.818 53 A HN 0.565 nan 8.150 nan 0.000 0.445 54 A N -1.226 121.540 122.820 -0.090 0.000 1.873 54 A HA 0.047 4.368 4.320 0.002 0.000 0.215 54 A C 1.941 179.382 177.584 -0.239 0.000 1.186 54 A CA 1.492 53.418 52.037 -0.185 0.000 0.616 54 A CB -0.772 18.102 19.000 -0.210 0.000 0.823 54 A HN 0.426 nan 8.150 nan 0.000 0.442 55 F N 0.387 120.229 119.950 -0.180 0.000 2.091 55 F HA -0.191 4.337 4.527 0.002 0.000 0.299 55 F C 2.830 178.428 175.800 -0.337 0.000 1.103 55 F CA 1.177 59.052 58.000 -0.208 0.000 1.228 55 F CB -0.710 38.187 39.000 -0.171 0.000 0.984 55 F HN 0.264 nan 8.300 nan 0.000 0.477 56 A N -0.256 122.375 122.820 -0.315 0.000 1.902 56 A HA -0.052 4.269 4.320 0.002 0.000 0.217 56 A C 2.419 179.455 177.584 -0.914 0.000 1.181 56 A CA 1.761 53.333 52.037 -0.775 0.000 0.623 56 A CB -1.352 16.800 19.000 -1.412 0.000 0.818 56 A HN 0.316 nan 8.150 nan 0.000 0.443 57 A N -0.406 121.889 122.820 -0.875 0.000 1.908 57 A HA 0.090 4.411 4.320 0.002 0.000 0.218 57 A C 2.428 179.868 177.584 -0.240 0.000 1.181 57 A CA 1.994 53.727 52.037 -0.505 0.000 0.627 57 A CB -1.447 17.406 19.000 -0.246 0.000 0.818 57 A HN 0.763 nan 8.150 nan 0.000 0.445 58 G N -0.542 108.136 108.800 -0.204 0.000 2.440 58 G HA2 -0.028 3.933 3.960 0.002 0.000 0.218 58 G HA3 -0.028 3.933 3.960 0.002 0.000 0.218 58 G C 1.722 176.570 174.900 -0.088 0.000 1.154 58 G CA 1.515 46.547 45.100 -0.113 0.000 0.767 58 G HN 0.821 nan 8.290 nan 0.000 0.552 59 A N 0.660 123.405 122.820 -0.124 0.000 1.898 59 A HA 0.003 4.324 4.320 0.002 0.000 0.216 59 A C 2.150 179.694 177.584 -0.067 0.000 1.181 59 A CA 1.969 53.950 52.037 -0.093 0.000 0.620 59 A CB -0.448 18.477 19.000 -0.124 0.000 0.819 59 A HN 0.502 nan 8.150 nan 0.000 0.442 60 E N 0.040 120.186 120.200 -0.089 0.000 2.051 60 E HA -0.144 4.207 4.350 0.002 0.000 0.192 60 E C 2.075 178.682 176.600 0.012 0.000 0.991 60 E CA 1.192 57.592 56.400 0.000 0.000 0.799 60 E CB -0.282 29.472 29.700 0.090 0.000 0.748 60 E HN 0.512 nan 8.360 nan 0.000 0.449 61 A N 0.593 123.410 122.820 -0.004 0.000 1.930 61 A HA -0.229 4.093 4.320 0.002 0.000 0.217 61 A C 2.124 179.724 177.584 0.025 0.000 1.175 61 A CA 1.652 53.697 52.037 0.013 0.000 0.627 61 A CB -0.611 18.392 19.000 0.006 0.000 0.815 61 A HN 0.347 nan 8.150 nan 0.000 0.443 62 Q N -0.078 119.733 119.800 0.019 0.000 2.061 62 Q HA -0.101 4.240 4.340 0.002 0.000 0.204 62 Q C 1.817 177.847 176.000 0.050 0.000 0.984 62 Q CA 1.913 57.741 55.803 0.043 0.000 0.846 62 Q CB -0.413 28.345 28.738 0.033 0.000 0.902 62 Q HN 0.648 nan 8.270 nan 0.000 0.421 63 L N -0.337 120.905 121.223 0.031 0.000 2.095 63 L HA -0.062 4.279 4.340 0.002 0.000 0.204 63 L C 2.449 179.338 176.870 0.031 0.000 1.080 63 L CA 1.248 56.106 54.840 0.030 0.000 0.759 63 L CB -0.405 41.662 42.059 0.014 0.000 0.914 63 L HN 0.321 nan 8.230 nan 0.000 0.439 64 S N -0.861 114.855 115.700 0.027 0.000 2.470 64 S HA 0.081 4.552 4.470 0.002 0.000 0.225 64 S C 1.672 176.285 174.600 0.022 0.000 1.006 64 S CA 0.461 58.673 58.200 0.020 0.000 0.934 64 S CB 0.179 63.389 63.200 0.017 0.000 0.778 64 S HN 0.495 nan 8.310 nan 0.000 0.517 65 G N 0.482 109.303 108.800 0.034 0.000 2.155 65 G HA2 -0.244 3.717 3.960 0.002 0.000 0.257 65 G HA3 -0.244 3.717 3.960 0.002 0.000 0.257 65 G C -0.196 174.725 174.900 0.035 0.000 0.983 65 G CA 0.513 45.639 45.100 0.042 0.000 0.676 65 G HN 0.631 nan 8.290 nan 0.000 0.528 66 E N -1.375 118.837 120.200 0.021 0.000 2.359 66 E HA 0.619 4.970 4.350 0.002 0.000 0.266 66 E C -0.093 176.512 176.600 0.007 0.000 0.920 66 E CA -1.302 55.102 56.400 0.006 0.000 0.788 66 E CB 1.729 31.413 29.700 -0.027 0.000 1.279 66 E HN 0.184 nan 8.360 nan 0.000 0.438 67 L N 2.010 123.228 121.223 -0.008 0.000 2.601 67 L HA 0.176 4.517 4.340 0.002 0.000 0.277 67 L C -0.713 176.145 176.870 -0.020 0.000 1.219 67 L CA 0.832 55.656 54.840 -0.026 0.000 0.915 67 L CB -0.129 41.875 42.059 -0.092 0.000 1.160 67 L HN 0.586 nan 8.230 nan 0.000 0.494 68 A N 4.812 127.631 122.820 -0.002 0.000 2.350 68 A HA 0.881 5.202 4.320 0.002 0.000 0.318 68 A C -1.182 176.414 177.584 0.021 0.000 1.132 68 A CA -0.595 51.461 52.037 0.032 0.000 0.811 68 A CB 1.728 20.756 19.000 0.047 0.000 1.313 68 A HN 0.548 nan 8.150 nan 0.000 0.454 69 V N -0.068 119.888 119.914 0.071 0.000 2.760 69 V HA 0.567 4.688 4.120 0.002 0.000 0.309 69 V C -0.195 175.955 176.094 0.092 0.000 1.077 69 V CA -0.551 61.773 62.300 0.041 0.000 0.910 69 V CB 1.155 32.984 31.823 0.011 0.000 1.008 69 V HN 1.475 nan 8.190 nan 0.000 0.424 70 C N 1.983 121.301 119.300 0.030 0.000 2.971 70 C HA 1.073 5.534 4.460 0.002 0.000 0.310 70 C C -0.093 174.906 174.990 0.013 0.000 1.285 70 C CA -0.545 58.492 59.018 0.031 0.000 1.593 70 C CB 1.147 28.890 27.740 0.005 0.000 2.076 70 C HN 1.480 nan 8.230 nan 0.000 0.472 71 A N 0.264 123.108 122.820 0.039 0.000 2.572 71 A HA 1.015 5.336 4.320 0.002 0.000 0.295 71 A C -0.460 177.212 177.584 0.147 0.000 1.072 71 A CA 0.238 52.343 52.037 0.114 0.000 0.691 71 A CB 1.409 20.566 19.000 0.262 0.000 1.291 71 A HN 2.442 nan 8.150 nan 0.000 0.404 72 G N 0.115 108.994 108.800 0.132 0.000 2.659 72 G HA2 0.641 4.602 3.960 0.002 0.000 0.296 72 G HA3 0.641 4.602 3.960 0.002 0.000 0.296 72 G C -0.088 174.886 174.900 0.123 0.000 1.369 72 G CA 0.245 45.428 45.100 0.139 0.000 0.937 72 G HN 1.540 nan 8.290 nan 0.000 0.485 73 S N -1.040 114.724 115.700 0.108 0.000 2.640 73 S HA 0.434 4.905 4.470 0.002 0.000 0.262 73 S C 1.169 175.805 174.600 0.059 0.000 1.232 73 S CA -0.038 58.208 58.200 0.076 0.000 0.988 73 S CB 0.172 63.405 63.200 0.055 0.000 1.034 73 S HN 1.557 nan 8.310 nan 0.000 0.569 74 C N -0.177 119.152 119.300 0.048 0.000 2.700 74 C HA 0.727 5.188 4.460 0.002 0.000 0.397 74 C C 1.844 176.833 174.990 -0.003 0.000 1.301 74 C CA 0.006 59.060 59.018 0.062 0.000 2.219 74 C CB -0.970 26.810 27.740 0.065 0.000 2.699 74 C HN 1.806 nan 8.230 nan 0.000 0.669 75 G N 3.346 112.160 108.800 0.023 0.000 2.602 75 G HA2 -0.242 3.719 3.960 0.002 0.000 0.310 75 G HA3 -0.242 3.719 3.960 0.002 0.000 0.310 75 G C -1.176 173.679 174.900 -0.076 0.000 1.183 75 G CA 0.571 45.642 45.100 -0.047 0.000 0.979 75 G HN 0.602 nan 8.290 nan 0.000 0.545 76 P HA -0.014 nan 4.420 nan 0.000 0.218 76 P C 2.011 179.133 177.300 -0.296 0.000 1.148 76 P CA 2.595 65.540 63.100 -0.259 0.000 0.822 76 P CB -0.712 30.805 31.700 -0.304 0.000 0.784 77 G N 1.299 110.010 108.800 -0.149 0.000 2.511 77 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 77 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 77 G C 1.387 176.315 174.900 0.047 0.000 1.218 77 G CA 1.363 46.432 45.100 -0.051 0.000 0.788 77 G HN 0.433 nan 8.290 nan 0.000 0.560 78 N N 0.250 119.004 118.700 0.089 0.000 2.270 78 N HA -0.001 4.740 4.740 0.002 0.000 0.181 78 N C 1.963 177.653 175.510 0.300 0.000 1.016 78 N CA 1.131 54.283 53.050 0.171 0.000 0.870 78 N CB -0.444 38.144 38.487 0.169 0.000 0.979 78 N HN 0.269 nan 8.380 nan 0.000 0.431 79 L N 0.836 122.171 121.223 0.187 0.000 2.079 79 L HA -0.134 4.207 4.340 0.002 0.000 0.210 79 L C 1.836 178.863 176.870 0.260 0.000 1.081 79 L CA 1.800 56.738 54.840 0.163 0.000 0.752 79 L CB -1.098 40.968 42.059 0.012 0.000 0.896 79 L HN 0.361 nan 8.230 nan 0.000 0.433 80 H N -1.371 117.785 119.070 0.142 0.000 2.489 80 H HA -0.133 4.424 4.556 0.002 0.000 0.295 80 H C 2.059 177.517 175.328 0.216 0.000 1.082 80 H CA 0.987 57.147 56.048 0.187 0.000 1.295 80 H CB 0.037 29.833 29.762 0.057 0.000 1.380 80 H HN 0.365 nan 8.280 nan 0.000 0.548 81 L N -0.000 121.405 121.223 0.303 0.000 2.291 81 L HA -0.112 4.229 4.340 0.002 0.000 0.214 81 L C 2.388 179.355 176.870 0.162 0.000 1.120 81 L CA 0.341 55.282 54.840 0.168 0.000 0.799 81 L CB -0.115 41.980 42.059 0.060 0.000 0.925 81 L HN 0.334 nan 8.230 nan 0.000 0.446 82 I N 0.664 121.423 120.570 0.316 0.000 2.163 82 I HA -0.375 3.796 4.170 0.002 0.000 0.243 82 I C 2.338 178.599 176.117 0.241 0.000 1.085 82 I CA 1.720 63.245 61.300 0.376 0.000 1.347 82 I CB 0.034 38.221 38.000 0.310 0.000 1.044 82 I HN 0.380 nan 8.210 nan 0.000 0.408 83 N N 0.692 119.471 118.700 0.131 0.000 2.166 83 N HA -0.123 4.618 4.740 0.002 0.000 0.186 83 N C 1.802 177.179 175.510 -0.222 0.000 1.019 83 N CA 1.665 54.753 53.050 0.063 0.000 0.856 83 N CB -0.442 38.097 38.487 0.088 0.000 0.993 83 N HN 0.409 nan 8.380 nan 0.000 0.426 84 G N 0.254 108.784 108.800 -0.451 0.000 2.408 84 G HA2 -0.130 3.832 3.960 0.002 0.000 0.217 84 G HA3 -0.130 3.832 3.960 0.002 0.000 0.217 84 G C 1.505 176.098 174.900 -0.512 0.000 1.150 84 G CA 0.492 45.027 45.100 -0.942 0.000 0.776 84 G HN 0.314 nan 8.290 nan 0.000 0.542 85 L N -0.881 120.183 121.223 -0.264 0.000 2.093 85 L HA 0.054 4.395 4.340 0.002 0.000 0.208 85 L C 2.617 179.336 176.870 -0.252 0.000 1.085 85 L CA 0.556 55.257 54.840 -0.231 0.000 0.755 85 L CB -0.399 41.537 42.059 -0.205 0.000 0.904 85 L HN 0.116 nan 8.230 nan 0.000 0.435 86 F N 0.767 120.510 119.950 -0.345 0.000 2.126 86 F HA -0.292 4.237 4.527 0.002 0.000 0.299 86 F C 2.338 177.839 175.800 -0.499 0.000 1.096 86 F CA 2.071 59.769 58.000 -0.503 0.000 1.255 86 F CB -0.305 38.095 39.000 -1.000 0.000 0.997 86 F HN 0.176 nan 8.300 nan 0.000 0.479 87 D N -0.731 119.489 120.400 -0.300 0.000 2.097 87 D HA -0.183 4.459 4.640 0.002 0.000 0.195 87 D C 2.245 178.488 176.300 -0.096 0.000 0.989 87 D CA 1.622 55.562 54.000 -0.102 0.000 0.827 87 D CB -0.305 40.480 40.800 -0.026 0.000 0.966 87 D HN 0.241 nan 8.370 nan 0.000 0.456 88 C N -0.390 118.821 119.300 -0.148 0.000 2.413 88 C HA -0.128 4.333 4.460 0.002 0.000 0.276 88 C C 2.552 177.500 174.990 -0.070 0.000 1.236 88 C CA 1.177 60.133 59.018 -0.104 0.000 1.735 88 C CB -1.488 26.177 27.740 -0.125 0.000 2.031 88 C HN 0.518 nan 8.230 nan 0.000 0.474 89 H N 0.651 119.605 119.070 -0.194 0.000 2.357 89 H HA -0.012 4.545 4.556 0.002 0.000 0.301 89 H C 2.419 177.676 175.328 -0.118 0.000 1.082 89 H CA 1.450 57.392 56.048 -0.175 0.000 1.342 89 H CB -0.097 29.499 29.762 -0.276 0.000 1.389 89 H HN 0.181 nan 8.280 nan 0.000 0.511 90 R N 0.229 120.661 120.500 -0.113 0.000 2.148 90 R HA -0.012 4.329 4.340 0.002 0.000 0.227 90 R C 1.025 177.069 176.300 -0.426 0.000 1.103 90 R CA 0.733 56.732 56.100 -0.168 0.000 0.983 90 R CB -0.221 30.096 30.300 0.028 0.000 0.874 90 R HN 0.433 nan 8.270 nan 0.000 0.451 91 N N 0.471 118.986 118.700 -0.307 0.000 2.461 91 N HA -0.045 4.696 4.740 0.002 0.000 0.188 91 N C -0.547 174.773 175.510 -0.316 0.000 1.134 91 N CA 0.221 53.085 53.050 -0.310 0.000 0.878 91 N CB -0.189 38.238 38.487 -0.100 0.000 0.972 91 N HN 0.394 nan 8.380 nan 0.000 0.456 92 H N -2.095 116.950 119.070 -0.041 0.000 2.756 92 H HA -0.111 4.446 4.556 0.002 0.000 0.315 92 H C -0.378 174.955 175.328 0.009 0.000 1.210 92 H CA 0.222 56.247 56.048 -0.038 0.000 1.150 92 H CB -2.173 27.585 29.762 -0.006 0.000 1.463 92 H HN 0.041 nan 8.280 nan 0.000 0.427 93 V N -2.188 117.769 119.914 0.072 0.000 2.715 93 V HA 0.643 4.765 4.120 0.002 0.000 0.310 93 V C -2.308 173.824 176.094 0.063 0.000 1.054 93 V CA -2.663 59.676 62.300 0.067 0.000 0.928 93 V CB 2.451 34.292 31.823 0.031 0.000 1.007 93 V HN -0.013 nan 8.190 nan 0.000 0.437 94 P HA 0.316 nan 4.420 nan 0.000 0.274 94 P C -0.764 176.554 177.300 0.030 0.000 1.291 94 P CA 0.095 63.239 63.100 0.074 0.000 0.815 94 P CB 1.100 32.846 31.700 0.076 0.000 0.897 95 V N 5.564 125.487 119.914 0.015 0.000 2.577 95 V HA 0.280 4.401 4.120 0.002 0.000 0.303 95 V C -0.063 176.007 176.094 -0.040 0.000 1.042 95 V CA -0.873 61.411 62.300 -0.026 0.000 0.872 95 V CB 2.303 34.088 31.823 -0.062 0.000 0.998 95 V HN 0.350 nan 8.190 nan 0.000 0.423 96 L N 4.743 125.939 121.223 -0.046 0.000 2.282 96 L HA 0.889 5.230 4.340 0.002 0.000 0.288 96 L C 0.261 177.086 176.870 -0.075 0.000 1.033 96 L CA 0.059 54.866 54.840 -0.055 0.000 0.807 96 L CB 1.233 43.259 42.059 -0.055 0.000 1.209 96 L HN 0.781 nan 8.230 nan 0.000 0.423 97 A N 6.538 129.288 122.820 -0.118 0.000 2.288 97 A HA 0.669 4.990 4.320 0.002 0.000 0.320 97 A C -0.530 176.985 177.584 -0.116 0.000 1.217 97 A CA -0.470 51.474 52.037 -0.155 0.000 0.840 97 A CB 0.193 19.007 19.000 -0.310 0.000 1.179 97 A HN 0.713 nan 8.150 nan 0.000 0.504 98 I N 2.750 123.288 120.570 -0.054 0.000 2.291 98 I HA 0.371 4.542 4.170 0.002 0.000 0.290 98 I C 0.689 176.798 176.117 -0.012 0.000 1.050 98 I CA -0.010 61.283 61.300 -0.012 0.000 1.245 98 I CB 1.516 39.541 38.000 0.042 0.000 1.405 98 I HN 0.677 nan 8.210 nan 0.000 0.478 99 A N 6.221 129.020 122.820 -0.035 0.000 2.366 99 A HA 0.739 5.060 4.320 0.002 0.000 0.322 99 A C 0.498 178.116 177.584 0.057 0.000 1.397 99 A CA -0.485 51.552 52.037 -0.001 0.000 0.984 99 A CB 0.173 19.159 19.000 -0.023 0.000 1.149 99 A HN 0.776 nan 8.150 nan 0.000 0.540 100 A N 2.310 125.180 122.820 0.083 0.000 2.425 100 A HA 0.513 4.834 4.320 0.002 0.000 0.242 100 A C 0.137 177.819 177.584 0.163 0.000 1.077 100 A CA 0.258 52.359 52.037 0.106 0.000 0.781 100 A CB 0.015 19.067 19.000 0.087 0.000 1.020 100 A HN 1.030 nan 8.150 nan 0.000 0.494 101 H N 0.045 119.128 119.070 0.022 0.000 2.907 101 H HA 0.607 5.164 4.556 0.002 0.000 0.361 101 H C 0.097 175.429 175.328 0.006 0.000 1.194 101 H CA -0.750 55.303 56.048 0.008 0.000 1.152 101 H CB 0.962 30.724 29.762 0.000 0.000 1.867 101 H HN 0.727 nan 8.280 nan 0.000 0.561 102 I N -0.046 120.313 120.570 -0.351 0.000 3.194 102 I HA 0.360 4.531 4.170 0.002 0.000 0.283 102 I C -2.124 173.826 176.117 -0.279 0.000 1.199 102 I CA -2.029 59.132 61.300 -0.231 0.000 1.328 102 I CB 0.066 37.960 38.000 -0.177 0.000 1.404 102 I HN 0.347 nan 8.210 nan 0.000 0.618 103 P HA 0.018 nan 4.420 nan 0.000 0.268 103 P C 0.524 177.680 177.300 -0.242 0.000 1.204 103 P CA 0.002 62.990 63.100 -0.187 0.000 0.768 103 P CB 0.867 32.454 31.700 -0.188 0.000 0.842 104 S N 1.584 117.184 115.700 -0.167 0.000 2.419 104 S HA -0.183 4.288 4.470 0.002 0.000 0.235 104 S C 1.747 176.261 174.600 -0.143 0.000 1.019 104 S CA 1.527 59.642 58.200 -0.142 0.000 0.982 104 S CB -1.349 61.811 63.200 -0.067 0.000 0.789 104 S HN 0.521 nan 8.310 nan 0.000 0.490 105 S N 1.505 117.113 115.700 -0.153 0.000 2.447 105 S HA 0.010 4.481 4.470 0.002 0.000 0.233 105 S C 1.402 175.892 174.600 -0.184 0.000 1.006 105 S CA 0.669 58.786 58.200 -0.140 0.000 0.957 105 S CB -0.323 62.800 63.200 -0.128 0.000 0.773 105 S HN 0.497 nan 8.310 nan 0.000 0.507 106 E N 0.824 120.846 120.200 -0.295 0.000 2.472 106 E HA 0.353 4.704 4.350 0.002 0.000 0.196 106 E C 0.350 176.832 176.600 -0.196 0.000 1.033 106 E CA -0.275 55.905 56.400 -0.366 0.000 0.886 106 E CB -0.186 28.955 29.700 -0.932 0.000 0.944 106 E HN 0.608 nan 8.360 nan 0.000 0.492 107 I N 1.069 121.537 120.570 -0.171 0.000 2.752 107 I HA -0.028 4.143 4.170 0.002 0.000 0.289 107 I C 1.427 177.533 176.117 -0.019 0.000 1.197 107 I CA 1.276 62.512 61.300 -0.106 0.000 1.432 107 I CB 0.331 38.275 38.000 -0.094 0.000 1.359 107 I HN 0.284 nan 8.210 nan 0.000 0.571 108 G N 3.866 112.689 108.800 0.037 0.000 2.157 108 G HA2 -0.283 3.678 3.960 0.002 0.000 0.239 108 G HA3 -0.283 3.678 3.960 0.002 0.000 0.239 108 G C 0.667 175.612 174.900 0.076 0.000 0.982 108 G CA 0.417 45.570 45.100 0.089 0.000 0.650 108 G HN 0.767 nan 8.290 nan 0.000 0.527 109 S N -0.723 115.021 115.700 0.074 0.000 2.559 109 S HA 0.490 4.962 4.470 0.002 0.000 0.226 109 S C 1.682 176.349 174.600 0.113 0.000 1.000 109 S CA 1.065 59.314 58.200 0.083 0.000 0.948 109 S CB 0.788 64.032 63.200 0.073 0.000 0.870 109 S HN 2.275 nan 8.310 nan 0.000 0.497 110 G N 1.242 110.118 108.800 0.127 0.000 2.291 110 G HA2 -0.279 3.682 3.960 0.002 0.000 0.271 110 G HA3 -0.279 3.682 3.960 0.002 0.000 0.271 110 G C -0.333 174.662 174.900 0.159 0.000 1.099 110 G CA 0.041 45.215 45.100 0.122 0.000 0.919 110 G HN 0.626 nan 8.290 nan 0.000 0.496 111 Y N -0.215 120.106 120.300 0.035 0.000 2.298 111 Y HA 0.612 5.164 4.550 0.002 0.000 0.329 111 Y C 0.833 176.793 175.900 0.101 0.000 1.293 111 Y CA -1.692 56.443 58.100 0.059 0.000 1.388 111 Y CB 0.347 38.820 38.460 0.023 0.000 1.309 111 Y HN 0.414 nan 8.280 nan 0.000 0.544 112 F N 4.435 123.885 119.950 -0.833 0.000 2.604 112 F HA -0.041 4.487 4.527 0.002 0.000 0.393 112 F C 0.857 176.508 175.800 -0.248 0.000 1.043 112 F CA 0.874 58.534 58.000 -0.567 0.000 1.227 112 F CB -0.045 38.490 39.000 -0.776 0.000 1.016 112 F HN 0.783 nan 8.300 nan 0.000 0.556 113 Q N 0.795 120.235 119.800 -0.601 0.000 2.362 113 Q HA -0.334 4.007 4.340 0.002 0.000 0.220 113 Q C 0.233 176.135 176.000 -0.164 0.000 0.713 113 Q CA 1.330 56.842 55.803 -0.485 0.000 1.345 113 Q CB -1.554 26.788 28.738 -0.659 0.000 1.570 113 Q HN 0.854 nan 8.270 nan 0.000 0.701 114 E N 1.601 121.772 120.200 -0.049 0.000 2.480 114 E HA 0.132 4.483 4.350 0.002 0.000 0.258 114 E C 0.224 176.847 176.600 0.038 0.000 0.984 114 E CA 1.104 57.521 56.400 0.028 0.000 0.930 114 E CB 0.573 30.318 29.700 0.075 0.000 0.936 114 E HN 0.277 nan 8.360 nan 0.000 0.466 115 T N 1.514 116.107 114.554 0.066 0.000 2.804 115 T HA 0.377 4.728 4.350 0.002 0.000 0.290 115 T C -0.846 173.871 174.700 0.029 0.000 1.099 115 T CA -0.938 61.215 62.100 0.089 0.000 1.011 115 T CB 0.995 69.883 68.868 0.034 0.000 1.291 115 T HN 0.485 nan 8.240 nan 0.000 0.523 116 H N 0.841 119.905 119.070 -0.011 0.000 2.530 116 H HA 0.404 4.961 4.556 0.002 0.000 0.246 116 H C -2.165 173.080 175.328 -0.139 0.000 1.346 116 H CA -1.846 54.164 56.048 -0.063 0.000 1.424 116 H CB 1.143 30.887 29.762 -0.030 0.000 1.445 116 H HN 0.397 nan 8.280 nan 0.000 0.511 117 P HA -0.214 nan 4.420 nan 0.000 0.218 117 P C 1.662 178.997 177.300 0.057 0.000 1.148 117 P CA 0.962 64.046 63.100 -0.027 0.000 0.822 117 P CB 0.439 32.187 31.700 0.079 0.000 0.784 118 Q N 0.192 119.981 119.800 -0.019 0.000 2.364 118 Q HA -0.147 4.194 4.340 0.002 0.000 0.207 118 Q C 1.297 177.293 176.000 -0.006 0.000 0.970 118 Q CA 1.587 57.389 55.803 -0.003 0.000 0.888 118 Q CB -0.763 27.953 28.738 -0.036 0.000 0.951 118 Q HN 0.366 nan 8.270 nan 0.000 0.469 119 E N 0.596 120.789 120.200 -0.010 0.000 2.162 119 E HA 0.118 4.469 4.350 0.002 0.000 0.193 119 E C 2.242 178.790 176.600 -0.087 0.000 0.953 119 E CA 0.220 56.596 56.400 -0.039 0.000 0.849 119 E CB 0.061 29.738 29.700 -0.039 0.000 0.810 119 E HN 0.166 nan 8.360 nan 0.000 0.470 120 L N 0.180 121.298 121.223 -0.174 0.000 2.043 120 L HA -0.172 4.169 4.340 0.002 0.000 0.212 120 L C 1.632 178.288 176.870 -0.357 0.000 1.075 120 L CA 1.170 55.810 54.840 -0.334 0.000 0.752 120 L CB -0.216 41.485 42.059 -0.596 0.000 0.891 120 L HN 0.126 nan 8.230 nan 0.000 0.432 121 F N -1.000 118.902 119.950 -0.080 0.000 2.732 121 F HA 0.082 4.610 4.527 0.002 0.000 0.303 121 F C 2.240 177.913 175.800 -0.211 0.000 1.110 121 F CA -0.063 57.846 58.000 -0.151 0.000 1.355 121 F CB -0.454 38.450 39.000 -0.160 0.000 1.081 121 F HN -0.155 nan 8.300 nan 0.000 0.565 122 R N 0.726 121.208 120.500 -0.030 0.000 2.096 122 R HA -0.222 4.119 4.340 0.002 0.000 0.240 122 R C 2.257 178.480 176.300 -0.128 0.000 1.139 122 R CA 1.972 58.030 56.100 -0.071 0.000 0.952 122 R CB -0.319 29.952 30.300 -0.047 0.000 0.854 122 R HN 0.345 nan 8.270 nan 0.000 0.436 123 E N -0.261 119.869 120.200 -0.116 0.000 2.150 123 E HA -0.154 4.197 4.350 0.002 0.000 0.193 123 E C 0.525 176.879 176.600 -0.410 0.000 0.985 123 E CA 1.268 57.594 56.400 -0.122 0.000 0.814 123 E CB 0.136 29.893 29.700 0.095 0.000 0.752 123 E HN 0.582 nan 8.360 nan 0.000 0.466 124 C N 0.895 119.756 119.300 -0.731 0.000 2.336 124 C HA 0.576 5.037 4.460 0.002 0.000 0.332 124 C C 0.264 174.635 174.990 -1.033 0.000 1.375 124 C CA -0.479 57.885 59.018 -1.090 0.000 1.785 124 C CB -1.712 25.065 27.740 -1.605 0.000 2.407 124 C HN 0.191 nan 8.230 nan 0.000 0.562 125 S N -1.222 113.846 115.700 -1.053 0.000 2.588 125 S HA 0.487 4.958 4.470 0.002 0.000 0.269 125 S C -0.102 174.121 174.600 -0.629 0.000 1.157 125 S CA -0.441 57.166 58.200 -0.988 0.000 0.824 125 S CB 0.404 63.334 63.200 -0.450 0.000 1.126 125 S HN 0.697 nan 8.310 nan 0.000 0.464 126 H N -0.310 118.707 119.070 -0.088 0.000 2.652 126 H HA 0.372 4.929 4.556 0.002 0.000 0.274 126 H C -0.787 174.628 175.328 0.144 0.000 1.021 126 H CA -0.266 55.835 56.048 0.088 0.000 1.187 126 H CB 0.314 30.193 29.762 0.195 0.000 1.505 126 H HN 0.630 nan 8.280 nan 0.000 0.530 127 Y N 0.702 121.094 120.300 0.153 0.000 2.436 127 Y HA 0.414 4.965 4.550 0.002 0.000 0.327 127 Y C -1.933 173.976 175.900 0.016 0.000 1.138 127 Y CA -1.463 56.702 58.100 0.109 0.000 1.042 127 Y CB 1.968 40.526 38.460 0.164 0.000 1.302 127 Y HN 0.264 nan 8.280 nan 0.000 0.439 128 C N 6.067 125.036 119.300 -0.551 0.000 2.968 128 C HA 0.713 5.175 4.460 0.002 0.000 0.389 128 C C -1.743 173.008 174.990 -0.399 0.000 1.068 128 C CA -0.092 58.736 59.018 -0.317 0.000 1.272 128 C CB 0.208 27.861 27.740 -0.144 0.000 1.711 128 C HN 0.949 nan 8.230 nan 0.000 0.501 129 E N 3.202 123.223 120.200 -0.299 0.000 2.390 129 E HA 0.691 5.042 4.350 0.002 0.000 0.277 129 E C -1.713 174.856 176.600 -0.053 0.000 0.939 129 E CA -0.582 55.700 56.400 -0.196 0.000 0.769 129 E CB 1.671 31.225 29.700 -0.244 0.000 1.251 129 E HN 0.715 nan 8.360 nan 0.000 0.450 130 L N 3.594 124.801 121.223 -0.026 0.000 2.292 130 L HA 0.503 4.844 4.340 0.002 0.000 0.284 130 L C -1.137 175.758 176.870 0.040 0.000 1.065 130 L CA -0.502 54.344 54.840 0.010 0.000 0.806 130 L CB 1.320 43.391 42.059 0.019 0.000 1.175 130 L HN 0.409 nan 8.230 nan 0.000 0.431 131 V N 5.959 125.908 119.914 0.058 0.000 2.322 131 V HA 0.203 4.325 4.120 0.002 0.000 0.258 131 V C 1.027 177.154 176.094 0.055 0.000 1.074 131 V CA 0.164 62.501 62.300 0.061 0.000 0.909 131 V CB 0.150 32.014 31.823 0.068 0.000 1.090 131 V HN 1.031 nan 8.190 nan 0.000 0.486 132 S N 2.284 118.011 115.700 0.045 0.000 2.458 132 S HA 0.027 4.498 4.470 0.002 0.000 0.223 132 S C 0.950 175.563 174.600 0.022 0.000 1.019 132 S CA 0.540 58.761 58.200 0.035 0.000 0.937 132 S CB 0.272 63.490 63.200 0.030 0.000 0.788 132 S HN 0.687 nan 8.310 nan 0.000 0.511 133 S N 0.585 116.297 115.700 0.020 0.000 2.521 133 S HA 0.456 4.927 4.470 0.002 0.000 0.295 133 S C -2.530 172.072 174.600 0.003 0.000 1.098 133 S CA -1.778 56.427 58.200 0.009 0.000 0.999 133 S CB 1.571 64.775 63.200 0.007 0.000 1.034 133 S HN -0.171 nan 8.310 nan 0.000 0.483 134 P HA -0.089 nan 4.420 nan 0.000 0.217 134 P C 0.996 178.268 177.300 -0.046 0.000 1.148 134 P CA 0.982 64.067 63.100 -0.025 0.000 0.828 134 P CB 0.155 31.838 31.700 -0.029 0.000 0.783 135 E N -0.302 119.878 120.200 -0.033 0.000 2.265 135 E HA -0.177 4.175 4.350 0.002 0.000 0.196 135 E C 1.918 178.502 176.600 -0.027 0.000 0.996 135 E CA 0.935 57.313 56.400 -0.038 0.000 0.832 135 E CB -0.393 29.294 29.700 -0.021 0.000 0.756 135 E HN 0.513 nan 8.360 nan 0.000 0.491 136 Q N 0.040 119.837 119.800 -0.005 0.000 2.172 136 Q HA -0.088 4.253 4.340 0.002 0.000 0.200 136 Q C 2.168 178.182 176.000 0.024 0.000 0.964 136 Q CA 0.470 56.286 55.803 0.022 0.000 0.855 136 Q CB -0.122 28.643 28.738 0.044 0.000 0.918 136 Q HN 0.152 nan 8.270 nan 0.000 0.444 137 I N 1.309 121.875 120.570 -0.007 0.000 2.335 137 I HA -0.178 3.993 4.170 0.002 0.000 0.251 137 I C -1.193 174.961 176.117 0.061 0.000 1.129 137 I CA 1.214 62.531 61.300 0.028 0.000 1.402 137 I CB -0.596 37.414 38.000 0.017 0.000 1.069 137 I HN 0.081 nan 8.210 nan 0.000 0.424 138 P HA -0.135 nan 4.420 nan 0.000 0.216 138 P C 1.498 178.873 177.300 0.126 0.000 1.153 138 P CA 1.392 64.540 63.100 0.080 0.000 0.844 138 P CB 0.012 31.702 31.700 -0.017 0.000 0.787 139 Q N -0.767 119.079 119.800 0.077 0.000 2.049 139 Q HA -0.067 4.274 4.340 0.002 0.000 0.198 139 Q C 2.197 178.243 176.000 0.076 0.000 0.971 139 Q CA 1.160 57.008 55.803 0.074 0.000 0.833 139 Q CB -1.504 27.271 28.738 0.063 0.000 0.896 139 Q HN 0.032 nan 8.270 nan 0.000 0.434 140 V N 0.552 120.533 119.914 0.112 0.000 2.295 140 V HA -0.224 3.897 4.120 0.002 0.000 0.246 140 V C 2.050 178.187 176.094 0.071 0.000 1.049 140 V CA 1.534 63.930 62.300 0.160 0.000 1.024 140 V CB -0.517 31.435 31.823 0.215 0.000 0.648 140 V HN 0.298 nan 8.190 nan 0.000 0.447 141 L N 0.574 121.863 121.223 0.109 0.000 2.056 141 L HA -0.035 4.306 4.340 0.002 0.000 0.207 141 L C 2.433 179.336 176.870 0.055 0.000 1.078 141 L CA 2.245 57.137 54.840 0.087 0.000 0.749 141 L CB -0.886 41.271 42.059 0.164 0.000 0.901 141 L HN 0.225 nan 8.230 nan 0.000 0.433 142 A N -0.293 122.598 122.820 0.118 0.000 1.877 142 A HA -0.182 4.140 4.320 0.002 0.000 0.216 142 A C 2.247 179.879 177.584 0.080 0.000 1.186 142 A CA 2.169 54.322 52.037 0.195 0.000 0.620 142 A CB -0.830 18.278 19.000 0.180 0.000 0.822 142 A HN 0.493 nan 8.150 nan 0.000 0.443 143 I N -0.390 120.117 120.570 -0.106 0.000 2.233 143 I HA -0.213 3.958 4.170 0.002 0.000 0.243 143 I C 2.990 178.839 176.117 -0.447 0.000 1.093 143 I CA 0.901 62.027 61.300 -0.290 0.000 1.380 143 I CB -0.409 37.318 38.000 -0.455 0.000 1.067 143 I HN 0.338 nan 8.210 nan 0.000 0.413 144 A N 0.912 123.378 122.820 -0.590 0.000 1.873 144 A HA -0.270 4.052 4.320 0.002 0.000 0.218 144 A C 2.363 179.892 177.584 -0.093 0.000 1.193 144 A CA 2.071 53.905 52.037 -0.339 0.000 0.629 144 A CB -0.686 18.262 19.000 -0.085 0.000 0.826 144 A HN 0.355 nan 8.150 nan 0.000 0.447 145 M N -2.128 117.425 119.600 -0.078 0.000 2.132 145 M HA -0.091 4.390 4.480 0.002 0.000 0.263 145 M C 2.410 178.760 176.300 0.084 0.000 1.065 145 M CA 1.780 57.019 55.300 -0.102 0.000 1.122 145 M CB -0.205 32.136 32.600 -0.431 0.000 1.365 145 M HN 0.368 nan 8.290 nan 0.000 0.411 146 R N 0.647 121.283 120.500 0.227 0.000 2.081 146 R HA -0.095 4.246 4.340 0.002 0.000 0.235 146 R C 1.989 178.332 176.300 0.070 0.000 1.131 146 R CA 1.598 57.844 56.100 0.243 0.000 0.960 146 R CB -0.023 30.372 30.300 0.158 0.000 0.856 146 R HN 0.212 nan 8.270 nan 0.000 0.436 147 K N -0.677 119.706 120.400 -0.029 0.000 2.057 147 K HA -0.048 4.273 4.320 0.002 0.000 0.206 147 K C 2.025 178.582 176.600 -0.072 0.000 1.050 147 K CA 1.267 57.452 56.287 -0.169 0.000 0.935 147 K CB -0.123 32.226 32.500 -0.251 0.000 0.715 147 K HN 0.217 nan 8.250 nan 0.000 0.439 148 A N 0.804 123.735 122.820 0.185 0.000 1.883 148 A HA -0.145 4.176 4.320 0.002 0.000 0.217 148 A C 2.325 180.017 177.584 0.179 0.000 1.186 148 A CA 1.607 53.826 52.037 0.304 0.000 0.624 148 A CB -0.627 18.474 19.000 0.169 0.000 0.822 148 A HN 0.081 nan 8.150 nan 0.000 0.444 149 V N -0.448 119.543 119.914 0.128 0.000 2.302 149 V HA -0.149 3.972 4.120 0.002 0.000 0.243 149 V C 2.503 178.662 176.094 0.108 0.000 1.036 149 V CA 1.815 64.195 62.300 0.134 0.000 1.020 149 V CB -0.587 31.355 31.823 0.199 0.000 0.657 149 V HN 0.533 nan 8.190 nan 0.000 0.453 150 L N -0.285 120.980 121.223 0.071 0.000 2.209 150 L HA 0.006 4.347 4.340 0.002 0.000 0.207 150 L C 1.938 178.805 176.870 -0.005 0.000 1.094 150 L CA 1.342 56.198 54.840 0.027 0.000 0.790 150 L CB -0.437 41.624 42.059 0.003 0.000 0.932 150 L HN 0.378 nan 8.230 nan 0.000 0.447 151 N N -0.001 118.667 118.700 -0.052 0.000 2.412 151 N HA 0.052 4.793 4.740 0.002 0.000 0.184 151 N C -0.488 175.066 175.510 0.073 0.000 1.101 151 N CA -0.163 52.845 53.050 -0.069 0.000 0.881 151 N CB 0.250 38.557 38.487 -0.300 0.000 0.969 151 N HN 0.066 nan 8.380 nan 0.000 0.459 152 R N 0.017 120.601 120.500 0.139 0.000 2.983 152 R HA -0.140 4.201 4.340 0.002 0.000 0.272 152 R C -0.264 176.179 176.300 0.240 0.000 0.926 152 R CA 0.258 56.461 56.100 0.171 0.000 0.667 152 R CB -1.856 28.507 30.300 0.105 0.000 1.540 152 R HN 0.458 nan 8.270 nan 0.000 0.467 153 G N -0.863 108.136 108.800 0.333 0.000 2.428 153 G HA2 0.434 4.395 3.960 0.002 0.000 0.305 153 G HA3 0.434 4.395 3.960 0.002 0.000 0.305 153 G C -1.127 173.813 174.900 0.066 0.000 1.260 153 G CA -0.537 44.681 45.100 0.197 0.000 0.853 153 G HN 0.135 nan 8.290 nan 0.000 0.480 154 V N 0.810 120.689 119.914 -0.059 0.000 2.509 154 V HA 0.657 4.778 4.120 0.002 0.000 0.284 154 V C 0.151 176.044 176.094 -0.336 0.000 1.047 154 V CA -0.275 61.908 62.300 -0.196 0.000 0.952 154 V CB 1.325 32.994 31.823 -0.256 0.000 0.988 154 V HN 0.696 nan 8.190 nan 0.000 0.469 155 S N 2.944 118.591 115.700 -0.089 0.000 2.513 155 S HA 0.744 5.215 4.470 0.002 0.000 0.299 155 S C -0.694 173.891 174.600 -0.025 0.000 1.087 155 S CA -0.557 57.672 58.200 0.048 0.000 1.012 155 S CB 2.004 65.319 63.200 0.191 0.000 1.044 155 S HN 0.442 nan 8.310 nan 0.000 0.485 156 V N 2.804 122.717 119.914 -0.001 0.000 2.540 156 V HA 0.533 4.654 4.120 0.002 0.000 0.302 156 V C -0.726 175.376 176.094 0.014 0.000 1.035 156 V CA -0.654 61.588 62.300 -0.096 0.000 0.873 156 V CB 1.838 33.518 31.823 -0.239 0.000 0.992 156 V HN 0.665 nan 8.190 nan 0.000 0.428 157 V N 5.453 125.371 119.914 0.007 0.000 2.378 157 V HA 0.433 4.554 4.120 0.002 0.000 0.288 157 V C -0.218 175.885 176.094 0.015 0.000 1.016 157 V CA -0.572 61.761 62.300 0.055 0.000 0.840 157 V CB 1.947 33.820 31.823 0.083 0.000 0.994 157 V HN 0.626 nan 8.190 nan 0.000 0.431 158 V N 6.577 126.499 119.914 0.013 0.000 2.383 158 V HA 0.476 4.597 4.120 0.002 0.000 0.275 158 V C -0.359 175.764 176.094 0.049 0.000 1.036 158 V CA -0.482 61.819 62.300 0.000 0.000 0.889 158 V CB 1.482 33.266 31.823 -0.066 0.000 0.985 158 V HN 0.625 nan 8.190 nan 0.000 0.459 159 L N 8.979 130.251 121.223 0.082 0.000 2.427 159 L HA 0.634 4.975 4.340 0.002 0.000 0.264 159 L C -2.642 174.301 176.870 0.123 0.000 0.989 159 L CA -1.814 53.083 54.840 0.095 0.000 0.865 159 L CB 1.930 44.035 42.059 0.075 0.000 1.209 159 L HN 0.372 nan 8.230 nan 0.000 0.430 160 P HA 0.152 nan 4.420 nan 0.000 0.266 160 P C 0.841 178.163 177.300 0.037 0.000 1.195 160 P CA 0.191 63.335 63.100 0.073 0.000 0.768 160 P CB 0.844 32.554 31.700 0.016 0.000 0.838 161 G N 3.056 111.868 108.800 0.020 0.000 2.450 161 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 161 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 161 G C 1.031 175.934 174.900 0.004 0.000 1.130 161 G CA 0.734 45.843 45.100 0.016 0.000 0.760 161 G HN 0.576 nan 8.290 nan 0.000 0.557 162 D N 0.768 121.161 120.400 -0.011 0.000 2.123 162 D HA -0.087 4.554 4.640 0.002 0.000 0.200 162 D C 2.496 178.793 176.300 -0.005 0.000 0.976 162 D CA 0.940 54.931 54.000 -0.015 0.000 0.831 162 D CB -0.854 39.926 40.800 -0.033 0.000 0.974 162 D HN 0.242 nan 8.370 nan 0.000 0.469 163 V N 1.753 121.668 119.914 0.001 0.000 2.407 163 V HA -0.197 3.924 4.120 0.002 0.000 0.248 163 V C 2.938 179.044 176.094 0.019 0.000 1.055 163 V CA 1.727 64.033 62.300 0.010 0.000 1.049 163 V CB -1.018 30.817 31.823 0.020 0.000 0.662 163 V HN 0.363 nan 8.190 nan 0.000 0.455 164 A N -0.347 122.488 122.820 0.025 0.000 1.978 164 A HA -0.156 4.165 4.320 0.002 0.000 0.220 164 A C 2.101 179.699 177.584 0.024 0.000 1.170 164 A CA 1.736 53.791 52.037 0.031 0.000 0.636 164 A CB -0.476 18.542 19.000 0.031 0.000 0.810 164 A HN 0.551 nan 8.150 nan 0.000 0.448 165 L N -1.256 119.975 121.223 0.013 0.000 2.592 165 L HA 0.088 4.429 4.340 0.002 0.000 0.227 165 L C 0.640 177.514 176.870 0.007 0.000 1.127 165 L CA 0.005 54.849 54.840 0.008 0.000 0.884 165 L CB -0.065 41.994 42.059 0.001 0.000 1.065 165 L HN 0.209 nan 8.230 nan 0.000 0.457 166 K N 0.573 120.977 120.400 0.007 0.000 2.107 166 K HA 0.258 4.579 4.320 0.002 0.000 0.251 166 K C -2.301 174.302 176.600 0.005 0.000 1.012 166 K CA -1.857 54.432 56.287 0.002 0.000 0.920 166 K CB 0.369 32.868 32.500 -0.002 0.000 1.033 166 K HN -0.252 nan 8.250 nan 0.000 0.478 167 P HA -0.008 nan 4.420 nan 0.000 0.267 167 P C -1.047 176.245 177.300 -0.015 0.000 1.205 167 P CA -0.004 63.096 63.100 -0.000 0.000 0.765 167 P CB 0.775 32.473 31.700 -0.003 0.000 0.828 168 A N 6.171 128.982 122.820 -0.015 0.000 2.448 168 A HA 0.349 4.670 4.320 0.002 0.000 0.239 168 A C -1.995 175.535 177.584 -0.091 0.000 1.080 168 A CA -1.011 50.979 52.037 -0.078 0.000 0.779 168 A CB -1.378 17.581 19.000 -0.069 0.000 1.026 168 A HN 0.416 nan 8.150 nan 0.000 0.499 169 P HA 0.083 nan 4.420 nan 0.000 0.264 169 P C 0.295 177.552 177.300 -0.072 0.000 1.193 169 P CA 0.153 63.191 63.100 -0.104 0.000 0.763 169 P CB 0.439 32.060 31.700 -0.133 0.000 0.810 170 E N 2.090 122.272 120.200 -0.031 0.000 2.204 170 E HA -0.097 4.254 4.350 0.002 0.000 0.194 170 E C 1.918 178.525 176.600 0.011 0.000 0.989 170 E CA 1.172 57.570 56.400 -0.003 0.000 0.824 170 E CB -0.293 29.409 29.700 0.003 0.000 0.756 170 E HN 0.637 nan 8.360 nan 0.000 0.477 171 G N 0.949 109.750 108.800 0.002 0.000 2.985 171 G HA2 0.186 4.147 3.960 0.002 0.000 0.209 171 G HA3 0.186 4.147 3.960 0.002 0.000 0.209 171 G C 0.534 175.457 174.900 0.038 0.000 1.165 171 G CA 0.245 45.357 45.100 0.019 0.000 0.776 171 G HN 0.232 nan 8.290 nan 0.000 0.541 172 A N 0.677 123.509 122.820 0.020 0.000 2.483 172 A HA 0.516 4.837 4.320 0.002 0.000 0.238 172 A C 0.845 178.561 177.584 0.219 0.000 1.070 172 A CA 0.699 52.771 52.037 0.059 0.000 0.770 172 A CB 0.119 19.015 19.000 -0.172 0.000 1.008 172 A HN 0.544 nan 8.150 nan 0.000 0.497 173 T N 0.160 114.877 114.554 0.273 0.000 2.895 173 T HA 0.581 4.932 4.350 0.002 0.000 0.283 173 T C 0.449 175.329 174.700 0.301 0.000 1.014 173 T CA -0.556 61.699 62.100 0.260 0.000 1.037 173 T CB 0.941 69.917 68.868 0.180 0.000 1.006 173 T HN 0.467 nan 8.240 nan 0.000 0.468 174 M N 0.822 120.534 119.600 0.187 0.000 2.367 174 M HA 0.252 4.733 4.480 0.002 0.000 0.256 174 M C 0.402 176.779 176.300 0.127 0.000 1.091 174 M CA -0.279 55.036 55.300 0.025 0.000 1.049 174 M CB -0.112 32.447 32.600 -0.069 0.000 1.406 174 M HN 0.741 nan 8.290 nan 0.000 0.498 175 H N 0.837 119.969 119.070 0.104 0.000 2.848 175 H HA 0.004 4.561 4.556 0.002 0.000 0.341 175 H C -1.374 174.091 175.328 0.228 0.000 1.060 175 H CA 0.411 56.540 56.048 0.135 0.000 1.444 175 H CB 0.560 30.384 29.762 0.102 0.000 1.446 175 H HN 0.325 nan 8.280 nan 0.000 0.583 176 W N 7.736 128.767 121.300 -0.449 0.000 2.417 176 W HA 0.212 4.873 4.660 0.002 0.000 0.315 176 W C -1.596 174.717 176.519 -0.344 0.000 1.045 176 W CA -1.099 56.082 57.345 -0.273 0.000 1.221 176 W CB 0.724 30.072 29.460 -0.186 0.000 1.309 176 W HN 0.602 nan 8.180 nan 0.000 0.453 177 Y N 5.935 125.768 120.300 -0.777 0.000 2.365 177 Y HA 0.116 4.667 4.550 0.002 0.000 0.340 177 Y C -0.092 175.380 175.900 -0.713 0.000 1.016 177 Y CA -0.017 57.741 58.100 -0.570 0.000 1.196 177 Y CB 0.282 38.510 38.460 -0.386 0.000 1.167 177 Y HN 0.450 nan 8.280 nan 0.000 0.509 178 H N 5.457 123.959 119.070 -0.948 0.000 2.864 178 H HA 0.530 5.087 4.556 0.002 0.000 0.281 178 H C -0.968 174.136 175.328 -0.373 0.000 1.093 178 H CA -0.271 55.510 56.048 -0.444 0.000 1.453 178 H CB 0.277 29.927 29.762 -0.186 0.000 1.462 178 H HN 0.758 nan 8.280 nan 0.000 0.480 179 A N 7.187 129.673 122.820 -0.557 0.000 2.260 179 A HA 0.436 4.757 4.320 0.002 0.000 0.308 179 A C -2.435 174.796 177.584 -0.590 0.000 1.254 179 A CA -1.622 50.205 52.037 -0.351 0.000 0.874 179 A CB 0.085 19.013 19.000 -0.120 0.000 1.153 179 A HN 0.677 nan 8.150 nan 0.000 0.527 180 P HA 0.152 nan 4.420 nan 0.000 0.274 180 P C -0.379 176.867 177.300 -0.090 0.000 1.246 180 P CA -0.461 62.514 63.100 -0.209 0.000 0.795 180 P CB 0.388 32.063 31.700 -0.042 0.000 1.006 181 Q N 1.095 120.882 119.800 -0.022 0.000 2.369 181 Q HA 0.081 4.422 4.340 0.002 0.000 0.295 181 Q C -1.646 174.342 176.000 -0.019 0.000 1.075 181 Q CA -0.461 55.334 55.803 -0.014 0.000 0.941 181 Q CB -0.823 27.917 28.738 0.003 0.000 1.260 181 Q HN 0.436 nan 8.270 nan 0.000 0.417 182 P HA 0.176 nan 4.420 nan 0.000 0.277 182 P C -0.630 176.661 177.300 -0.017 0.000 1.271 182 P CA -0.481 62.606 63.100 -0.022 0.000 0.795 182 P CB 0.598 32.282 31.700 -0.026 0.000 1.101 183 V N 0.797 120.702 119.914 -0.016 0.000 2.488 183 V HA 0.148 4.269 4.120 0.002 0.000 0.277 183 V C 0.355 176.437 176.094 -0.020 0.000 1.046 183 V CA -0.192 62.098 62.300 -0.016 0.000 0.986 183 V CB 1.008 32.823 31.823 -0.014 0.000 0.989 183 V HN 0.219 nan 8.190 nan 0.000 0.475 184 V N 4.539 124.439 119.914 -0.023 0.000 2.376 184 V HA 0.673 4.794 4.120 0.002 0.000 0.287 184 V C 0.011 176.087 176.094 -0.029 0.000 1.015 184 V CA -0.240 62.045 62.300 -0.026 0.000 0.834 184 V CB 1.702 33.509 31.823 -0.026 0.000 1.001 184 V HN 1.000 nan 8.190 nan 0.000 0.428 185 T N 4.802 119.338 114.554 -0.029 0.000 2.933 185 T HA 0.684 5.035 4.350 0.002 0.000 0.305 185 T C -3.006 171.675 174.700 -0.031 0.000 1.092 185 T CA -1.609 60.470 62.100 -0.034 0.000 1.008 185 T CB 2.430 71.277 68.868 -0.035 0.000 1.102 185 T HN 0.404 nan 8.240 nan 0.000 0.469 186 P HA 0.242 nan 4.420 nan 0.000 0.270 186 P C -0.141 177.144 177.300 -0.025 0.000 1.223 186 P CA -0.399 62.684 63.100 -0.029 0.000 0.785 186 P CB 0.377 32.058 31.700 -0.032 0.000 0.923 187 E N 1.216 121.404 120.200 -0.020 0.000 2.436 187 E HA -0.125 4.226 4.350 0.002 0.000 0.262 187 E C 1.040 177.630 176.600 -0.016 0.000 1.063 187 E CA 0.199 56.590 56.400 -0.016 0.000 0.944 187 E CB 0.470 30.162 29.700 -0.013 0.000 0.950 187 E HN 0.570 nan 8.360 nan 0.000 0.444 188 E N 1.570 121.762 120.200 -0.014 0.000 2.085 188 E HA -0.249 4.102 4.350 0.002 0.000 0.194 188 E C 1.611 178.205 176.600 -0.010 0.000 0.994 188 E CA 1.065 57.457 56.400 -0.013 0.000 0.801 188 E CB 0.182 29.876 29.700 -0.011 0.000 0.743 188 E HN 0.443 nan 8.360 nan 0.000 0.453 189 E N 0.141 120.336 120.200 -0.007 0.000 2.085 189 E HA -0.210 4.141 4.350 0.002 0.000 0.194 189 E C 1.947 178.546 176.600 -0.003 0.000 0.994 189 E CA 0.995 57.393 56.400 -0.004 0.000 0.801 189 E CB 0.106 29.804 29.700 -0.003 0.000 0.743 189 E HN 0.287 nan 8.360 nan 0.000 0.453 190 E N 0.483 120.679 120.200 -0.007 0.000 2.072 190 E HA -0.139 4.212 4.350 0.002 0.000 0.191 190 E C 2.399 178.994 176.600 -0.008 0.000 0.985 190 E CA 0.469 56.865 56.400 -0.007 0.000 0.801 190 E CB -0.309 29.384 29.700 -0.011 0.000 0.750 190 E HN 0.342 nan 8.360 nan 0.000 0.452 191 L N 0.366 121.580 121.223 -0.014 0.000 2.046 191 L HA -0.173 4.169 4.340 0.002 0.000 0.208 191 L C 2.684 179.551 176.870 -0.006 0.000 1.077 191 L CA 1.239 56.068 54.840 -0.018 0.000 0.747 191 L CB -0.406 41.637 42.059 -0.027 0.000 0.896 191 L HN 0.042 nan 8.230 nan 0.000 0.432 192 R N 0.109 120.609 120.500 -0.001 0.000 2.081 192 R HA -0.150 4.191 4.340 0.002 0.000 0.235 192 R C 2.376 178.686 176.300 0.018 0.000 1.131 192 R CA 1.248 57.352 56.100 0.008 0.000 0.960 192 R CB -0.193 30.112 30.300 0.008 0.000 0.856 192 R HN 0.343 nan 8.270 nan 0.000 0.436 193 K N 0.421 120.831 120.400 0.016 0.000 2.057 193 K HA -0.156 4.165 4.320 0.002 0.000 0.207 193 K C 2.077 178.696 176.600 0.032 0.000 1.049 193 K CA 1.008 57.309 56.287 0.025 0.000 0.931 193 K CB -0.291 32.218 32.500 0.017 0.000 0.714 193 K HN 0.044 nan 8.250 nan 0.000 0.440 194 L N 1.378 122.614 121.223 0.023 0.000 2.012 194 L HA -0.154 4.187 4.340 0.002 0.000 0.210 194 L C 2.233 179.130 176.870 0.044 0.000 1.073 194 L CA 1.936 56.795 54.840 0.031 0.000 0.748 194 L CB -0.833 41.235 42.059 0.015 0.000 0.891 194 L HN 0.130 nan 8.230 nan 0.000 0.431 195 A N -1.081 121.759 122.820 0.034 0.000 1.908 195 A HA -0.306 4.015 4.320 0.002 0.000 0.218 195 A C 2.337 179.934 177.584 0.022 0.000 1.181 195 A CA 1.907 53.964 52.037 0.033 0.000 0.627 195 A CB -0.738 18.274 19.000 0.019 0.000 0.818 195 A HN 0.684 nan 8.150 nan 0.000 0.445 196 Q N -0.639 119.185 119.800 0.040 0.000 2.079 196 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 196 Q C 2.047 178.121 176.000 0.122 0.000 0.974 196 Q CA 1.399 57.247 55.803 0.075 0.000 0.840 196 Q CB -0.214 28.593 28.738 0.114 0.000 0.898 196 Q HN 0.690 nan 8.270 nan 0.000 0.430 197 L N 0.319 121.602 121.223 0.100 0.000 2.017 197 L HA -0.203 4.138 4.340 0.002 0.000 0.208 197 L C 2.220 179.136 176.870 0.078 0.000 1.073 197 L CA 1.139 56.042 54.840 0.105 0.000 0.745 197 L CB -0.190 41.910 42.059 0.068 0.000 0.894 197 L HN 0.381 nan 8.230 nan 0.000 0.432 198 L N -0.570 120.680 121.223 0.044 0.000 2.083 198 L HA -0.246 4.095 4.340 0.002 0.000 0.209 198 L C 2.755 179.595 176.870 -0.051 0.000 1.083 198 L CA 1.165 56.012 54.840 0.012 0.000 0.752 198 L CB -0.605 41.478 42.059 0.040 0.000 0.899 198 L HN 0.319 nan 8.230 nan 0.000 0.433 199 R N -0.295 120.140 120.500 -0.108 0.000 2.120 199 R HA -0.187 4.154 4.340 0.002 0.000 0.234 199 R C 1.100 177.165 176.300 -0.393 0.000 1.123 199 R CA 1.486 57.413 56.100 -0.289 0.000 0.975 199 R CB 0.012 30.052 30.300 -0.434 0.000 0.866 199 R HN 0.309 nan 8.270 nan 0.000 0.446 200 Y N -0.422 119.868 120.300 -0.016 0.000 2.607 200 Y HA 0.354 4.905 4.550 0.002 0.000 0.266 200 Y C -0.071 175.812 175.900 -0.030 0.000 1.178 200 Y CA -0.340 57.748 58.100 -0.021 0.000 1.226 200 Y CB 0.871 39.321 38.460 -0.016 0.000 1.144 200 Y HN -0.122 nan 8.280 nan 0.000 0.528 201 S N -0.616 115.116 115.700 0.054 0.000 2.578 201 S HA 0.722 5.194 4.470 0.002 0.000 0.301 201 S C -0.106 174.472 174.600 -0.037 0.000 1.091 201 S CA -0.701 57.504 58.200 0.009 0.000 1.032 201 S CB 1.830 65.027 63.200 -0.005 0.000 1.064 201 S HN 0.066 nan 8.310 nan 0.000 0.508 202 S N 1.594 117.252 115.700 -0.070 0.000 2.671 202 S HA 0.525 4.996 4.470 0.002 0.000 0.299 202 S C -0.731 173.740 174.600 -0.215 0.000 1.116 202 S CA -1.078 57.056 58.200 -0.109 0.000 0.912 202 S CB 0.849 63.997 63.200 -0.087 0.000 1.130 202 S HN 0.740 nan 8.310 nan 0.000 0.501 203 N N 0.842 119.369 118.700 -0.290 0.000 2.667 203 N HA -0.151 4.590 4.740 0.002 0.000 0.263 203 N C -1.094 173.992 175.510 -0.706 0.000 1.038 203 N CA 0.579 53.173 53.050 -0.759 0.000 0.749 203 N CB -1.401 36.540 38.487 -0.911 0.000 0.892 203 N HN 0.567 nan 8.380 nan 0.000 0.546 204 I N -0.033 120.384 120.570 -0.255 0.000 2.353 204 I HA 0.535 4.706 4.170 0.002 0.000 0.293 204 I C 0.853 177.035 176.117 0.109 0.000 0.992 204 I CA -0.622 60.621 61.300 -0.094 0.000 1.268 204 I CB 1.480 39.432 38.000 -0.080 0.000 1.387 204 I HN 0.283 nan 8.210 nan 0.000 0.478 205 A N 7.264 130.157 122.820 0.122 0.000 2.356 205 A HA 0.874 5.196 4.320 0.002 0.000 0.323 205 A C -0.818 176.805 177.584 0.066 0.000 1.119 205 A CA -0.641 51.493 52.037 0.161 0.000 0.790 205 A CB 1.202 20.335 19.000 0.221 0.000 1.273 205 A HN 0.675 nan 8.150 nan 0.000 0.452 206 L N 1.549 122.794 121.223 0.037 0.000 2.307 206 L HA 0.568 4.909 4.340 0.002 0.000 0.284 206 L C -0.392 176.490 176.870 0.019 0.000 1.023 206 L CA -0.578 54.290 54.840 0.047 0.000 0.810 206 L CB 1.698 43.790 42.059 0.055 0.000 1.231 206 L HN 0.765 nan 8.230 nan 0.000 0.423 207 M N 4.090 123.706 119.600 0.028 0.000 2.066 207 M HA 0.404 4.885 4.480 0.002 0.000 0.340 207 M C -1.194 175.125 176.300 0.031 0.000 1.053 207 M CA -0.104 55.183 55.300 -0.021 0.000 0.983 207 M CB 0.616 33.192 32.600 -0.039 0.000 1.520 207 M HN 0.562 nan 8.290 nan 0.000 0.428 208 C N 3.889 123.210 119.300 0.035 0.000 2.379 208 C HA 0.979 5.440 4.460 0.002 0.000 0.323 208 C C 0.818 175.873 174.990 0.109 0.000 1.262 208 C CA -0.744 58.321 59.018 0.077 0.000 1.581 208 C CB 0.641 28.429 27.740 0.079 0.000 2.221 208 C HN 1.013 nan 8.230 nan 0.000 0.497 209 G N 0.910 109.781 108.800 0.119 0.000 3.075 209 G HA2 0.494 4.455 3.960 0.002 0.000 0.253 209 G HA3 0.494 4.455 3.960 0.002 0.000 0.253 209 G C 0.851 175.844 174.900 0.154 0.000 1.353 209 G CA 0.361 45.552 45.100 0.151 0.000 1.051 209 G HN 0.823 nan 8.290 nan 0.000 0.553 210 S N -1.265 114.547 115.700 0.187 0.000 2.507 210 S HA 0.016 4.487 4.470 0.002 0.000 0.235 210 S C 2.198 176.807 174.600 0.016 0.000 0.988 210 S CA 1.353 59.661 58.200 0.180 0.000 0.944 210 S CB -0.358 62.998 63.200 0.260 0.000 0.762 210 S HN 0.979 nan 8.310 nan 0.000 0.526 211 G N 0.342 109.166 108.800 0.039 0.000 2.498 211 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 211 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 211 G C 1.169 176.050 174.900 -0.031 0.000 1.119 211 G CA 0.850 45.946 45.100 -0.006 0.000 0.766 211 G HN 0.662 nan 8.290 nan 0.000 0.552 212 C N 0.954 120.244 119.300 -0.016 0.000 2.576 212 C HA 0.585 5.046 4.460 0.002 0.000 0.267 212 C C 1.973 176.931 174.990 -0.054 0.000 1.364 212 C CA -0.866 58.145 59.018 -0.012 0.000 1.723 212 C CB -1.400 26.361 27.740 0.036 0.000 1.778 212 C HN 0.599 nan 8.230 nan 0.000 0.572 213 A N 0.581 123.262 122.820 -0.232 0.000 2.567 213 A HA 0.392 4.713 4.320 0.002 0.000 0.240 213 A C 1.488 179.007 177.584 -0.109 0.000 1.053 213 A CA 1.216 53.010 52.037 -0.405 0.000 0.755 213 A CB -0.527 17.976 19.000 -0.829 0.000 0.978 213 A HN 1.502 nan 8.150 nan 0.000 0.507 214 G N 0.909 109.717 108.800 0.014 0.000 2.199 214 G HA2 0.050 4.011 3.960 0.002 0.000 0.254 214 G HA3 0.050 4.011 3.960 0.002 0.000 0.254 214 G C 0.758 175.695 174.900 0.062 0.000 0.982 214 G CA 0.806 45.936 45.100 0.049 0.000 0.632 214 G HN 2.213 nan 8.290 nan 0.000 0.529 215 A N -0.259 122.597 122.820 0.061 0.000 2.535 215 A HA 0.549 4.870 4.320 0.002 0.000 0.273 215 A C 1.222 178.848 177.584 0.070 0.000 1.267 215 A CA 1.132 53.196 52.037 0.046 0.000 0.940 215 A CB -0.378 18.622 19.000 0.001 0.000 1.101 215 A HN 0.605 nan 8.150 nan 0.000 0.521 216 H N 1.289 120.374 119.070 0.025 0.000 2.289 216 H HA -0.190 4.367 4.556 0.002 0.000 0.296 216 H C 1.967 177.295 175.328 0.000 0.000 1.091 216 H CA 2.269 58.314 56.048 -0.005 0.000 1.274 216 H CB 0.069 29.825 29.762 -0.010 0.000 1.364 216 H HN 0.570 nan 8.280 nan 0.000 0.490 217 K N 0.384 120.874 120.400 0.151 0.000 2.032 217 K HA -0.188 4.133 4.320 0.002 0.000 0.209 217 K C 2.077 178.692 176.600 0.025 0.000 1.048 217 K CA 2.042 58.389 56.287 0.100 0.000 0.927 217 K CB 0.077 32.643 32.500 0.111 0.000 0.712 217 K HN 0.252 nan 8.250 nan 0.000 0.441 218 E N 0.866 121.077 120.200 0.018 0.000 2.072 218 E HA -0.167 4.184 4.350 0.002 0.000 0.191 218 E C 1.767 178.374 176.600 0.011 0.000 0.985 218 E CA 0.826 57.229 56.400 0.005 0.000 0.801 218 E CB -0.224 29.464 29.700 -0.020 0.000 0.750 218 E HN 0.216 nan 8.360 nan 0.000 0.452 219 L N 0.136 121.345 121.223 -0.022 0.000 2.012 219 L HA -0.150 4.191 4.340 0.002 0.000 0.210 219 L C 2.062 178.919 176.870 -0.022 0.000 1.073 219 L CA 1.524 56.361 54.840 -0.004 0.000 0.748 219 L CB -0.517 41.504 42.059 -0.064 0.000 0.891 219 L HN 0.026 nan 8.230 nan 0.000 0.431 220 V N -0.205 119.639 119.914 -0.116 0.000 2.427 220 V HA -0.273 3.848 4.120 0.002 0.000 0.248 220 V C 2.607 178.687 176.094 -0.023 0.000 1.051 220 V CA 1.918 64.182 62.300 -0.060 0.000 1.048 220 V CB -0.577 31.182 31.823 -0.106 0.000 0.666 220 V HN 0.617 nan 8.190 nan 0.000 0.456 221 E N -0.468 119.736 120.200 0.007 0.000 2.072 221 E HA -0.250 4.101 4.350 0.002 0.000 0.191 221 E C 2.113 178.717 176.600 0.006 0.000 0.985 221 E CA 1.439 57.851 56.400 0.020 0.000 0.801 221 E CB -0.178 29.548 29.700 0.044 0.000 0.750 221 E HN 0.526 nan 8.360 nan 0.000 0.452 222 F N 1.359 121.230 119.950 -0.132 0.000 2.075 222 F HA -0.120 4.408 4.527 0.002 0.000 0.297 222 F C 2.107 177.775 175.800 -0.221 0.000 1.113 222 F CA 1.654 59.569 58.000 -0.141 0.000 1.218 222 F CB -0.894 38.041 39.000 -0.109 0.000 0.984 222 F HN 0.080 nan 8.300 nan 0.000 0.472 223 A N 0.297 122.874 122.820 -0.404 0.000 1.917 223 A HA -0.129 4.192 4.320 0.002 0.000 0.219 223 A C 2.514 179.554 177.584 -0.906 0.000 1.182 223 A CA 1.967 53.590 52.037 -0.691 0.000 0.633 223 A CB -1.838 16.777 19.000 -0.642 0.000 0.819 223 A HN 0.539 nan 8.150 nan 0.000 0.448 224 G N -0.850 107.387 108.800 -0.939 0.000 2.408 224 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 224 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 224 G C 1.640 176.366 174.900 -0.291 0.000 1.150 224 G CA 1.170 45.886 45.100 -0.639 0.000 0.776 224 G HN 0.581 nan 8.290 nan 0.000 0.542 225 K N 0.436 120.685 120.400 -0.253 0.000 2.025 225 K HA 0.019 4.340 4.320 0.002 0.000 0.207 225 K C 2.313 178.795 176.600 -0.198 0.000 1.049 225 K CA 1.381 57.572 56.287 -0.160 0.000 0.933 225 K CB -0.233 32.215 32.500 -0.086 0.000 0.714 225 K HN 0.505 nan 8.250 nan 0.000 0.438 226 I N -2.647 117.726 120.570 -0.328 0.000 3.883 226 I HA 0.123 4.294 4.170 0.002 0.000 0.326 226 I C -0.755 175.220 176.117 -0.236 0.000 1.283 226 I CA -0.292 60.833 61.300 -0.292 0.000 1.161 226 I CB 0.394 38.152 38.000 -0.404 0.000 1.012 226 I HN -0.046 nan 8.210 nan 0.000 0.421 227 K N 1.507 121.756 120.400 -0.252 0.000 3.372 227 K HA -0.138 4.183 4.320 0.002 0.000 0.272 227 K C -0.188 176.344 176.600 -0.113 0.000 1.037 227 K CA 0.982 57.177 56.287 -0.152 0.000 0.777 227 K CB -2.099 30.371 32.500 -0.050 0.000 1.347 227 K HN 0.650 nan 8.250 nan 0.000 0.460 228 A N 1.534 124.222 122.820 -0.221 0.000 2.304 228 A HA 0.619 4.940 4.320 0.002 0.000 0.314 228 A C -2.085 175.449 177.584 -0.084 0.000 1.187 228 A CA -1.478 50.493 52.037 -0.110 0.000 0.810 228 A CB 1.078 19.961 19.000 -0.195 0.000 1.183 228 A HN 0.024 nan 8.150 nan 0.000 0.487 229 P HA 0.255 nan 4.420 nan 0.000 0.269 229 P C -0.651 176.633 177.300 -0.027 0.000 1.215 229 P CA 0.248 63.328 63.100 -0.032 0.000 0.780 229 P CB 0.801 32.408 31.700 -0.155 0.000 0.898 230 I N 1.883 122.439 120.570 -0.022 0.000 2.377 230 I HA 0.299 4.470 4.170 0.002 0.000 0.293 230 I C 0.483 176.561 176.117 -0.065 0.000 0.987 230 I CA -0.967 60.320 61.300 -0.022 0.000 1.185 230 I CB 1.972 39.979 38.000 0.012 0.000 1.341 230 I HN 0.113 nan 8.210 nan 0.000 0.455 231 V N 6.427 126.284 119.914 -0.095 0.000 2.667 231 V HA 0.587 4.708 4.120 0.002 0.000 0.308 231 V C -0.798 175.204 176.094 -0.153 0.000 1.048 231 V CA -0.192 61.988 62.300 -0.201 0.000 0.928 231 V CB 1.738 33.383 31.823 -0.296 0.000 1.004 231 V HN 0.813 nan 8.190 nan 0.000 0.444 232 H N 4.253 123.226 119.070 -0.161 0.000 2.524 232 H HA 0.821 5.379 4.556 0.002 0.000 0.353 232 H C -0.150 175.098 175.328 -0.134 0.000 1.136 232 H CA -0.369 55.615 56.048 -0.107 0.000 1.193 232 H CB 1.765 31.501 29.762 -0.045 0.000 1.558 232 H HN 0.982 nan 8.280 nan 0.000 0.515 233 A N 2.704 125.545 122.820 0.036 0.000 2.366 233 A HA 0.122 4.443 4.320 0.002 0.000 0.249 233 A C 1.383 179.046 177.584 0.132 0.000 1.084 233 A CA -0.536 51.552 52.037 0.084 0.000 0.794 233 A CB 0.305 19.422 19.000 0.196 0.000 1.034 233 A HN 0.722 nan 8.150 nan 0.000 0.491 234 L N 0.816 122.072 121.223 0.054 0.000 2.043 234 L HA -0.178 4.163 4.340 0.002 0.000 0.212 234 L C 2.351 179.153 176.870 -0.113 0.000 1.075 234 L CA 2.057 56.831 54.840 -0.110 0.000 0.752 234 L CB -0.522 41.313 42.059 -0.375 0.000 0.891 234 L HN 0.756 nan 8.230 nan 0.000 0.432 235 R N -0.849 119.653 120.500 0.005 0.000 2.307 235 R HA 0.061 4.403 4.340 0.002 0.000 0.199 235 R C 1.870 178.289 176.300 0.199 0.000 1.000 235 R CA 0.691 56.870 56.100 0.132 0.000 1.023 235 R CB -0.523 29.923 30.300 0.243 0.000 0.908 235 R HN 0.549 nan 8.270 nan 0.000 0.473 236 G N 1.255 110.162 108.800 0.178 0.000 2.777 236 G HA2 -0.160 3.801 3.960 0.002 0.000 0.211 236 G HA3 -0.160 3.801 3.960 0.002 0.000 0.211 236 G C 1.322 176.254 174.900 0.055 0.000 1.149 236 G CA -0.197 45.025 45.100 0.204 0.000 0.785 236 G HN 0.200 nan 8.290 nan 0.000 0.536 237 K N 1.598 121.976 120.400 -0.037 0.000 2.020 237 K HA -0.214 4.107 4.320 0.002 0.000 0.212 237 K C 2.376 178.874 176.600 -0.169 0.000 1.050 237 K CA 1.964 58.086 56.287 -0.277 0.000 0.929 237 K CB -0.278 32.162 32.500 -0.099 0.000 0.714 237 K HN 0.508 nan 8.250 nan 0.000 0.443 238 E N -0.913 119.204 120.200 -0.138 0.000 2.265 238 E HA -0.211 4.140 4.350 0.002 0.000 0.196 238 E C 1.335 177.882 176.600 -0.088 0.000 0.996 238 E CA 1.156 57.460 56.400 -0.160 0.000 0.832 238 E CB -0.186 29.359 29.700 -0.259 0.000 0.756 238 E HN 0.535 nan 8.360 nan 0.000 0.491 239 H N -0.472 118.696 119.070 0.164 0.000 2.595 239 H HA 0.205 4.762 4.556 0.002 0.000 0.265 239 H C 1.468 176.932 175.328 0.228 0.000 0.953 239 H CA 0.717 56.908 56.048 0.238 0.000 1.197 239 H CB 1.237 31.092 29.762 0.155 0.000 1.438 239 H HN 0.127 nan 8.280 nan 0.000 0.531 240 V N -0.276 119.739 119.914 0.168 0.000 3.350 240 V HA 0.016 4.137 4.120 0.002 0.000 0.246 240 V C 1.041 177.076 176.094 -0.099 0.000 1.363 240 V CA 0.093 62.402 62.300 0.015 0.000 1.162 240 V CB 1.098 32.919 31.823 -0.004 0.000 0.947 240 V HN 0.149 nan 8.190 nan 0.000 0.454 241 E N 1.433 121.565 120.200 -0.113 0.000 2.232 241 E HA 0.252 4.603 4.350 0.002 0.000 0.296 241 E C -1.138 175.551 176.600 0.149 0.000 1.372 241 E CA -0.224 56.127 56.400 -0.081 0.000 1.527 241 E CB -0.051 29.502 29.700 -0.245 0.000 1.424 241 E HN 0.683 nan 8.360 nan 0.000 0.485 242 Y N -2.810 117.536 120.300 0.077 0.000 2.620 242 Y HA 0.217 4.768 4.550 0.002 0.000 0.331 242 Y C -0.666 175.325 175.900 0.152 0.000 1.173 242 Y CA -1.653 56.486 58.100 0.065 0.000 1.076 242 Y CB 0.434 38.893 38.460 -0.002 0.000 1.336 242 Y HN -0.060 nan 8.280 nan 0.000 0.459 243 D N 1.756 122.269 120.400 0.188 0.000 2.720 243 D HA -0.235 4.407 4.640 0.002 0.000 0.229 243 D C -0.851 175.504 176.300 0.091 0.000 1.198 243 D CA 1.555 55.636 54.000 0.135 0.000 0.639 243 D CB -0.787 40.124 40.800 0.185 0.000 1.003 243 D HN 0.685 nan 8.370 nan 0.000 0.411 244 N N 0.161 118.863 118.700 0.003 0.000 2.653 244 N HA 0.171 4.912 4.740 0.002 0.000 0.261 244 N C -2.172 173.237 175.510 -0.168 0.000 1.216 244 N CA -1.458 51.550 53.050 -0.071 0.000 0.784 244 N CB 1.347 39.787 38.487 -0.079 0.000 1.327 244 N HN -0.194 nan 8.380 nan 0.000 0.539 245 P HA 0.037 nan 4.420 nan 0.000 0.242 245 P C 0.192 177.124 177.300 -0.614 0.000 1.197 245 P CA 0.661 63.473 63.100 -0.481 0.000 0.765 245 P CB 0.044 31.389 31.700 -0.591 0.000 0.936 246 Y N -0.794 119.437 120.300 -0.116 0.000 2.478 246 Y HA 0.174 4.725 4.550 0.002 0.000 0.261 246 Y C 1.169 176.960 175.900 -0.182 0.000 1.127 246 Y CA -0.722 57.296 58.100 -0.136 0.000 1.288 246 Y CB -0.324 38.065 38.460 -0.119 0.000 1.084 246 Y HN -0.035 nan 8.280 nan 0.000 0.530 247 D N 1.394 121.721 120.400 -0.122 0.000 2.348 247 D HA 0.120 4.761 4.640 0.002 0.000 0.253 247 D C 0.649 176.679 176.300 -0.450 0.000 1.161 247 D CA 0.279 54.179 54.000 -0.166 0.000 0.876 247 D CB 1.819 42.572 40.800 -0.077 0.000 1.160 247 D HN 0.169 nan 8.370 nan 0.000 0.459 248 V N 1.315 121.008 119.914 -0.367 0.000 3.176 248 V HA 0.551 4.672 4.120 0.002 0.000 0.332 248 V C 0.825 176.815 176.094 -0.173 0.000 1.414 248 V CA 0.497 62.518 62.300 -0.466 0.000 1.133 248 V CB -0.139 31.564 31.823 -0.201 0.000 1.088 248 V HN 0.814 nan 8.190 nan 0.000 0.473 249 G N 0.845 109.530 108.800 -0.192 0.000 2.418 249 G HA2 -0.077 3.884 3.960 0.002 0.000 0.206 249 G HA3 -0.077 3.884 3.960 0.002 0.000 0.206 249 G C -0.708 173.646 174.900 -0.910 0.000 1.202 249 G CA -0.147 44.735 45.100 -0.363 0.000 1.061 249 G HN 0.463 nan 8.290 nan 0.000 0.563 250 M N 0.726 119.604 119.600 -1.203 0.000 2.619 250 M HA 0.595 5.077 4.480 0.002 0.000 0.297 250 M C 0.446 176.330 176.300 -0.693 0.000 1.229 250 M CA -0.525 54.248 55.300 -0.878 0.000 0.860 250 M CB 2.576 34.777 32.600 -0.665 0.000 1.741 250 M HN 0.896 nan 8.290 nan 0.000 0.462 251 T N -1.168 113.080 114.554 -0.511 0.000 2.855 251 T HA 0.930 5.281 4.350 0.002 0.000 0.275 251 T C 0.345 174.792 174.700 -0.422 0.000 1.022 251 T CA -0.174 61.707 62.100 -0.365 0.000 0.977 251 T CB 1.134 69.859 68.868 -0.238 0.000 1.559 251 T HN 1.107 nan 8.240 nan 0.000 0.600 252 G N -0.737 107.540 108.800 -0.872 0.000 2.756 252 G HA2 -0.129 3.833 3.960 0.002 0.000 0.678 252 G HA3 -0.129 3.833 3.960 0.002 0.000 0.678 252 G C 0.366 174.746 174.900 -0.867 0.000 1.349 252 G CA -0.277 44.031 45.100 -1.321 0.000 0.847 252 G HN 0.800 nan 8.290 nan 0.000 0.548 253 L N 0.204 121.038 121.223 -0.648 0.000 2.187 253 L HA -0.029 4.312 4.340 0.002 0.000 0.213 253 L C 2.720 179.476 176.870 -0.190 0.000 1.100 253 L CA 2.080 56.760 54.840 -0.266 0.000 0.765 253 L CB -0.357 41.594 42.059 -0.178 0.000 0.904 253 L HN 0.680 nan 8.230 nan 0.000 0.437 254 I N -3.531 116.915 120.570 -0.207 0.000 3.883 254 I HA 0.277 4.448 4.170 0.002 0.000 0.326 254 I C 1.304 177.385 176.117 -0.060 0.000 1.283 254 I CA -0.141 61.093 61.300 -0.110 0.000 1.161 254 I CB -0.493 37.432 38.000 -0.124 0.000 1.012 254 I HN -0.023 nan 8.210 nan 0.000 0.421 255 G N 1.716 110.423 108.800 -0.155 0.000 2.485 255 G HA2 0.451 4.412 3.960 0.002 0.000 0.260 255 G HA3 0.451 4.412 3.960 0.002 0.000 0.260 255 G C -0.517 174.395 174.900 0.019 0.000 1.459 255 G CA -0.264 44.708 45.100 -0.215 0.000 1.060 255 G HN 0.409 nan 8.290 nan 0.000 0.546 256 F N -3.422 116.475 119.950 -0.088 0.000 2.726 256 F HA 0.537 5.065 4.527 0.002 0.000 0.324 256 F C 1.435 177.229 175.800 -0.010 0.000 1.140 256 F CA -0.510 57.457 58.000 -0.054 0.000 0.964 256 F CB 0.956 39.929 39.000 -0.045 0.000 1.399 256 F HN 0.467 nan 8.300 nan 0.000 0.491 257 S N 0.030 115.861 115.700 0.218 0.000 2.365 257 S HA -0.246 4.225 4.470 0.002 0.000 0.225 257 S C 1.860 176.500 174.600 0.067 0.000 1.039 257 S CA 1.873 60.126 58.200 0.089 0.000 1.033 257 S CB -1.407 61.876 63.200 0.139 0.000 0.887 257 S HN 0.855 nan 8.310 nan 0.000 0.447 258 S N 2.279 118.091 115.700 0.186 0.000 2.356 258 S HA 0.024 4.495 4.470 0.002 0.000 0.223 258 S C 2.172 176.781 174.600 0.014 0.000 1.032 258 S CA 1.066 59.363 58.200 0.162 0.000 1.005 258 S CB -1.744 61.636 63.200 0.301 0.000 0.867 258 S HN 0.719 nan 8.310 nan 0.000 0.449 259 G N 1.034 109.753 108.800 -0.134 0.000 2.421 259 G HA2 -0.149 3.812 3.960 0.002 0.000 0.216 259 G HA3 -0.149 3.812 3.960 0.002 0.000 0.216 259 G C 1.175 176.011 174.900 -0.107 0.000 1.171 259 G CA 0.891 45.840 45.100 -0.251 0.000 0.775 259 G HN 0.465 nan 8.290 nan 0.000 0.543 260 F N 1.746 121.560 119.950 -0.227 0.000 2.043 260 F HA -0.158 4.370 4.527 0.001 0.000 0.297 260 F C 2.729 178.487 175.800 -0.070 0.000 1.121 260 F CA 1.924 59.834 58.000 -0.151 0.000 1.199 260 F CB -0.723 38.143 39.000 -0.223 0.000 0.968 260 F HN 0.224 nan 8.300 nan 0.000 0.478 261 H N -0.612 118.340 119.070 -0.197 0.000 2.387 261 H HA -0.077 4.480 4.556 0.001 0.000 0.299 261 H C 2.282 177.529 175.328 -0.135 0.000 1.090 261 H CA 1.889 57.779 56.048 -0.264 0.000 1.332 261 H CB -1.145 28.556 29.762 -0.101 0.000 1.386 261 H HN 0.270 nan 8.280 nan 0.000 0.516 262 T N 1.436 116.003 114.554 0.022 0.000 2.746 262 T HA -0.126 4.225 4.350 0.002 0.000 0.267 262 T C 2.267 177.031 174.700 0.106 0.000 1.039 262 T CA 0.973 63.082 62.100 0.015 0.000 1.142 262 T CB -0.052 68.754 68.868 -0.102 0.000 0.866 262 T HN 0.160 nan 8.240 nan 0.000 0.444 263 M N 0.445 120.041 119.600 -0.006 0.000 2.086 263 M HA 0.012 4.493 4.480 0.002 0.000 0.261 263 M C 2.336 178.638 176.300 0.004 0.000 1.067 263 M CA 1.396 56.688 55.300 -0.013 0.000 1.116 263 M CB -0.742 31.807 32.600 -0.086 0.000 1.348 263 M HN 0.235 nan 8.290 nan 0.000 0.407 264 M N 0.179 119.730 119.600 -0.082 0.000 2.159 264 M HA -0.160 4.321 4.480 0.002 0.000 0.263 264 M C 1.306 177.594 176.300 -0.021 0.000 1.063 264 M CA 1.450 56.692 55.300 -0.097 0.000 1.110 264 M CB -1.507 30.913 32.600 -0.300 0.000 1.374 264 M HN 0.242 nan 8.290 nan 0.000 0.411 265 N N 0.280 119.003 118.700 0.039 0.000 2.373 265 N HA 0.153 4.894 4.740 0.002 0.000 0.181 265 N C 0.362 175.890 175.510 0.030 0.000 1.082 265 N CA 0.179 53.272 53.050 0.072 0.000 0.885 265 N CB -0.096 38.480 38.487 0.149 0.000 0.977 265 N HN 0.183 nan 8.380 nan 0.000 0.462 266 A N 0.744 123.592 122.820 0.046 0.000 2.531 266 A HA 0.046 4.367 4.320 0.002 0.000 0.236 266 A C 0.620 178.083 177.584 -0.202 0.000 1.062 266 A CA 0.159 52.075 52.037 -0.203 0.000 0.760 266 A CB 0.295 19.283 19.000 -0.019 0.000 0.995 266 A HN 0.043 nan 8.150 nan 0.000 0.501 267 D N 0.136 120.353 120.400 -0.305 0.000 2.346 267 D HA 0.108 4.749 4.640 0.002 0.000 0.206 267 D C -0.124 176.107 176.300 -0.116 0.000 1.001 267 D CA 1.269 55.164 54.000 -0.175 0.000 0.871 267 D CB 0.393 41.082 40.800 -0.185 0.000 0.943 267 D HN 0.501 nan 8.370 nan 0.000 0.518 268 T N 0.719 115.196 114.554 -0.128 0.000 2.971 268 T HA 0.456 4.807 4.350 0.002 0.000 0.304 268 T C -1.197 173.487 174.700 -0.027 0.000 1.038 268 T CA -0.584 61.480 62.100 -0.060 0.000 1.007 268 T CB 2.292 71.124 68.868 -0.060 0.000 1.055 268 T HN -0.171 nan 8.240 nan 0.000 0.451 269 L N 4.011 125.247 121.223 0.021 0.000 2.381 269 L HA 0.767 5.108 4.340 0.002 0.000 0.274 269 L C -1.261 175.655 176.870 0.076 0.000 0.988 269 L CA -0.639 54.237 54.840 0.060 0.000 0.824 269 L CB 1.773 43.893 42.059 0.100 0.000 1.263 269 L HN 0.499 nan 8.230 nan 0.000 0.410 270 V N 6.355 126.321 119.914 0.087 0.000 2.334 270 V HA 0.386 4.507 4.120 0.002 0.000 0.281 270 V C 0.030 176.190 176.094 0.110 0.000 1.016 270 V CA -0.593 61.770 62.300 0.105 0.000 0.832 270 V CB 1.257 33.171 31.823 0.152 0.000 0.999 270 V HN 0.558 nan 8.190 nan 0.000 0.439 271 L N 6.470 127.758 121.223 0.109 0.000 2.283 271 L HA 0.459 4.800 4.340 0.002 0.000 0.287 271 L C -0.470 176.454 176.870 0.090 0.000 1.073 271 L CA -0.105 54.808 54.840 0.122 0.000 0.822 271 L CB 0.521 42.671 42.059 0.152 0.000 1.186 271 L HN 0.459 nan 8.230 nan 0.000 0.436 272 L N 3.883 125.156 121.223 0.084 0.000 2.295 272 L HA 0.410 4.751 4.340 0.002 0.000 0.281 272 L C 0.949 177.854 176.870 0.059 0.000 1.018 272 L CA -0.511 54.362 54.840 0.056 0.000 0.841 272 L CB 1.399 43.488 42.059 0.050 0.000 1.218 272 L HN 0.879 nan 8.230 nan 0.000 0.424 273 G N 1.744 110.573 108.800 0.048 0.000 2.371 273 G HA2 -0.251 3.710 3.960 0.002 0.000 0.299 273 G HA3 -0.251 3.710 3.960 0.002 0.000 0.299 273 G C 0.042 174.996 174.900 0.090 0.000 1.014 273 G CA 0.769 45.898 45.100 0.048 0.000 1.097 273 G HN 0.612 nan 8.290 nan 0.000 0.512 274 T N -1.413 113.213 114.554 0.121 0.000 2.903 274 T HA 0.660 5.012 4.350 0.002 0.000 0.299 274 T C 0.443 175.273 174.700 0.216 0.000 1.093 274 T CA -0.343 61.862 62.100 0.174 0.000 1.002 274 T CB 1.768 70.752 68.868 0.192 0.000 1.127 274 T HN 0.208 nan 8.240 nan 0.000 0.488 275 Q N 1.831 121.775 119.800 0.239 0.000 2.118 275 Q HA 0.275 4.616 4.340 0.002 0.000 0.219 275 Q C -0.521 175.563 176.000 0.139 0.000 0.794 275 Q CA -0.472 55.482 55.803 0.251 0.000 1.035 275 Q CB 0.426 29.292 28.738 0.214 0.000 1.177 275 Q HN 0.717 nan 8.270 nan 0.000 0.478 276 F N 3.949 123.923 119.950 0.039 0.000 2.417 276 F HA -0.070 4.458 4.527 0.002 0.000 0.412 276 F C -1.692 173.942 175.800 -0.276 0.000 0.964 276 F CA -0.653 57.297 58.000 -0.085 0.000 1.081 276 F CB 0.957 39.943 39.000 -0.024 0.000 0.909 276 F HN 0.087 nan 8.300 nan 0.000 0.522 277 P HA -0.030 nan 4.420 nan 0.000 0.257 277 P C -0.781 175.945 177.300 -0.956 0.000 1.241 277 P CA 0.544 62.785 63.100 -1.431 0.000 0.816 277 P CB 0.029 30.974 31.700 -1.258 0.000 1.150 278 Y N 0.919 120.813 120.300 -0.676 0.000 2.650 278 Y HA 0.318 4.869 4.550 0.002 0.000 0.343 278 Y C 1.897 177.963 175.900 0.276 0.000 1.078 278 Y CA -0.405 57.589 58.100 -0.177 0.000 1.356 278 Y CB -0.106 38.213 38.460 -0.234 0.000 1.204 278 Y HN -0.232 nan 8.280 nan 0.000 0.508 279 R N 1.688 122.425 120.500 0.396 0.000 2.127 279 R HA -0.194 4.147 4.340 0.002 0.000 0.238 279 R C 2.049 178.625 176.300 0.460 0.000 1.134 279 R CA 1.382 57.773 56.100 0.485 0.000 0.975 279 R CB -0.129 30.350 30.300 0.298 0.000 0.865 279 R HN 0.724 nan 8.270 nan 0.000 0.447 280 A N -0.230 122.783 122.820 0.321 0.000 2.168 280 A HA -0.039 4.282 4.320 0.002 0.000 0.215 280 A C 1.294 178.900 177.584 0.037 0.000 1.152 280 A CA 0.715 52.821 52.037 0.116 0.000 0.716 280 A CB -0.284 18.684 19.000 -0.053 0.000 0.794 280 A HN 0.227 nan 8.150 nan 0.000 0.465 281 F N -1.995 118.133 119.950 0.296 0.000 2.765 281 F HA 0.219 4.748 4.527 0.003 0.000 0.302 281 F C 0.217 176.090 175.800 0.122 0.000 1.111 281 F CA -0.173 57.981 58.000 0.256 0.000 1.359 281 F CB -0.139 39.056 39.000 0.326 0.000 1.097 281 F HN 0.136 nan 8.300 nan 0.000 0.577 282 Y N 2.080 122.588 120.300 0.346 0.000 2.304 282 Y HA 0.272 4.823 4.550 0.001 0.000 0.327 282 Y C -1.689 174.285 175.900 0.125 0.000 1.209 282 Y CA -3.022 55.206 58.100 0.213 0.000 1.299 282 Y CB -0.146 38.436 38.460 0.203 0.000 1.249 282 Y HN -0.191 nan 8.280 nan 0.000 0.519 283 P HA 0.026 nan 4.420 nan 0.000 0.272 283 P C 0.093 177.460 177.300 0.111 0.000 1.223 283 P CA -0.090 63.083 63.100 0.122 0.000 0.784 283 P CB 1.479 33.227 31.700 0.081 0.000 0.923 284 T N -0.524 114.069 114.554 0.066 0.000 2.983 284 T HA 0.016 4.367 4.350 0.002 0.000 0.250 284 T C 0.198 174.917 174.700 0.031 0.000 1.037 284 T CA 1.048 63.179 62.100 0.052 0.000 1.142 284 T CB -0.252 68.639 68.868 0.039 0.000 0.876 284 T HN 0.382 nan 8.240 nan 0.000 0.455 285 D N 1.794 122.204 120.400 0.018 0.000 2.683 285 D HA 0.578 5.219 4.640 0.002 0.000 0.309 285 D C -0.771 175.527 176.300 -0.004 0.000 1.238 285 D CA 0.004 54.007 54.000 0.005 0.000 0.936 285 D CB 0.733 41.532 40.800 -0.003 0.000 1.001 285 D HN 0.338 nan 8.370 nan 0.000 0.505 286 A N 1.237 124.061 122.820 0.006 0.000 2.413 286 A HA 0.577 4.898 4.320 0.002 0.000 0.307 286 A C -0.175 177.411 177.584 0.002 0.000 1.087 286 A CA -0.825 51.210 52.037 -0.003 0.000 0.750 286 A CB 1.796 20.802 19.000 0.011 0.000 1.296 286 A HN -0.110 nan 8.150 nan 0.000 0.423 287 K N 1.400 121.797 120.400 -0.005 0.000 2.379 287 K HA 0.400 4.721 4.320 0.002 0.000 0.284 287 K C -0.747 175.862 176.600 0.015 0.000 1.044 287 K CA 0.372 56.661 56.287 0.002 0.000 0.974 287 K CB 0.226 32.727 32.500 0.001 0.000 0.962 287 K HN 0.562 nan 8.250 nan 0.000 0.474 288 I N 5.029 125.609 120.570 0.016 0.000 2.378 288 I HA 0.368 4.539 4.170 0.002 0.000 0.291 288 I C 0.023 176.153 176.117 0.022 0.000 0.992 288 I CA -0.774 60.542 61.300 0.026 0.000 1.154 288 I CB 1.105 39.114 38.000 0.015 0.000 1.315 288 I HN 0.304 nan 8.210 nan 0.000 0.448 289 I N 5.817 126.409 120.570 0.037 0.000 2.433 289 I HA 0.389 4.560 4.170 0.002 0.000 0.292 289 I C -0.439 175.703 176.117 0.042 0.000 1.001 289 I CA -0.458 60.863 61.300 0.035 0.000 1.119 289 I CB 1.944 39.973 38.000 0.047 0.000 1.289 289 I HN 0.561 nan 8.210 nan 0.000 0.438 290 Q N 6.587 126.403 119.800 0.027 0.000 2.323 290 Q HA 0.652 4.993 4.340 0.002 0.000 0.271 290 Q C -1.760 174.249 176.000 0.016 0.000 1.048 290 Q CA -0.564 55.258 55.803 0.031 0.000 0.792 290 Q CB 2.246 30.999 28.738 0.025 0.000 1.280 290 Q HN 0.610 nan 8.270 nan 0.000 0.441 291 I N 3.138 123.718 120.570 0.016 0.000 2.406 291 I HA 0.523 4.694 4.170 0.002 0.000 0.290 291 I C -0.812 175.305 176.117 -0.000 0.000 0.999 291 I CA -0.632 60.665 61.300 -0.005 0.000 1.124 291 I CB 1.780 39.763 38.000 -0.028 0.000 1.289 291 I HN 0.625 nan 8.210 nan 0.000 0.441 292 D N 4.817 125.212 120.400 -0.008 0.000 2.654 292 D HA 0.313 4.954 4.640 0.002 0.000 0.231 292 D C 0.361 176.648 176.300 -0.022 0.000 1.239 292 D CA -0.465 53.529 54.000 -0.009 0.000 0.790 292 D CB 2.555 43.357 40.800 0.003 0.000 1.480 292 D HN 0.533 nan 8.370 nan 0.000 0.442 293 I N -0.458 120.093 120.570 -0.032 0.000 3.059 293 I HA 0.179 4.350 4.170 0.002 0.000 0.270 293 I C 0.693 176.789 176.117 -0.036 0.000 1.238 293 I CA 0.142 61.421 61.300 -0.036 0.000 1.478 293 I CB -0.125 37.850 38.000 -0.043 0.000 1.097 293 I HN -0.035 nan 8.210 nan 0.000 0.455 294 N N 1.812 120.489 118.700 -0.037 0.000 2.476 294 N HA 0.302 5.043 4.740 0.002 0.000 0.257 294 N C -1.987 173.511 175.510 -0.020 0.000 0.970 294 N CA -2.528 50.501 53.050 -0.034 0.000 0.938 294 N CB 1.726 40.181 38.487 -0.053 0.000 1.144 294 N HN -0.204 nan 8.380 nan 0.000 0.500 295 P HA -0.099 nan 4.420 nan 0.000 0.218 295 P C 0.683 177.976 177.300 -0.011 0.000 1.146 295 P CA 1.088 64.180 63.100 -0.012 0.000 0.813 295 P CB 0.267 31.961 31.700 -0.010 0.000 0.778 296 A N -1.080 121.736 122.820 -0.006 0.000 2.121 296 A HA -0.079 4.242 4.320 0.002 0.000 0.218 296 A C 2.165 179.743 177.584 -0.010 0.000 1.154 296 A CA 1.526 53.561 52.037 -0.003 0.000 0.679 296 A CB -1.077 17.932 19.000 0.015 0.000 0.795 296 A HN 0.133 nan 8.150 nan 0.000 0.458 297 S N -0.596 115.102 115.700 -0.003 0.000 2.501 297 S HA 0.228 4.699 4.470 0.002 0.000 0.220 297 S C 0.579 175.177 174.600 -0.003 0.000 0.997 297 S CA -0.153 58.055 58.200 0.014 0.000 0.919 297 S CB -0.172 63.049 63.200 0.035 0.000 0.778 297 S HN 0.503 nan 8.310 nan 0.000 0.523 298 I N 2.191 122.752 120.570 -0.016 0.000 2.363 298 I HA 0.268 4.439 4.170 0.002 0.000 0.292 298 I C 1.275 177.364 176.117 -0.046 0.000 1.075 298 I CA 0.065 61.353 61.300 -0.020 0.000 1.333 298 I CB 0.321 38.311 38.000 -0.016 0.000 1.415 298 I HN 0.358 nan 8.210 nan 0.000 0.502 299 G N 4.499 113.262 108.800 -0.061 0.000 2.141 299 G HA2 -0.299 3.662 3.960 0.002 0.000 0.242 299 G HA3 -0.299 3.662 3.960 0.002 0.000 0.242 299 G C 0.978 175.792 174.900 -0.144 0.000 0.982 299 G CA 0.289 45.335 45.100 -0.090 0.000 0.662 299 G HN 0.776 nan 8.290 nan 0.000 0.527 300 A N -0.483 122.216 122.820 -0.201 0.000 2.014 300 A HA 0.203 4.524 4.320 0.002 0.000 0.218 300 A C 1.566 178.739 177.584 -0.686 0.000 1.163 300 A CA 1.883 53.657 52.037 -0.438 0.000 0.652 300 A CB -0.240 18.452 19.000 -0.514 0.000 0.808 300 A HN 0.712 nan 8.150 nan 0.000 0.449 301 H N -1.495 117.546 119.070 -0.048 0.000 2.885 301 H HA 0.283 4.840 4.556 0.002 0.000 0.254 301 H C -0.305 174.877 175.328 -0.244 0.000 1.185 301 H CA 0.628 56.650 56.048 -0.043 0.000 1.029 301 H CB 0.151 29.975 29.762 0.103 0.000 1.743 301 H HN 0.555 nan 8.280 nan 0.000 0.632 302 S N 0.272 115.830 115.700 -0.236 0.000 2.595 302 S HA 0.335 4.806 4.470 0.002 0.000 0.270 302 S C -0.801 173.695 174.600 -0.174 0.000 1.145 302 S CA -1.190 56.816 58.200 -0.324 0.000 0.825 302 S CB 2.542 65.291 63.200 -0.752 0.000 1.107 302 S HN 0.313 nan 8.310 nan 0.000 0.461 303 K N 0.334 120.665 120.400 -0.114 0.000 2.286 303 K HA 0.615 4.936 4.320 0.002 0.000 0.256 303 K C -0.850 175.706 176.600 -0.073 0.000 0.999 303 K CA -0.608 55.637 56.287 -0.070 0.000 0.908 303 K CB 0.359 32.837 32.500 -0.038 0.000 0.981 303 K HN 0.471 nan 8.250 nan 0.000 0.500 304 V N 2.210 122.096 119.914 -0.047 0.000 2.569 304 V HA 0.068 4.189 4.120 0.002 0.000 0.301 304 V C -0.291 175.792 176.094 -0.019 0.000 1.044 304 V CA -0.711 61.570 62.300 -0.033 0.000 0.874 304 V CB 1.563 33.367 31.823 -0.032 0.000 1.002 304 V HN 0.941 nan 8.190 nan 0.000 0.424 305 D N 3.390 123.784 120.400 -0.010 0.000 2.271 305 D HA 0.119 4.760 4.640 0.002 0.000 0.206 305 D C 0.426 176.726 176.300 -0.001 0.000 0.967 305 D CA 0.978 54.975 54.000 -0.005 0.000 0.867 305 D CB 0.902 41.702 40.800 -0.001 0.000 0.960 305 D HN 0.423 nan 8.370 nan 0.000 0.509 306 M N 0.640 120.241 119.600 0.002 0.000 2.277 306 M HA 0.461 4.943 4.480 0.002 0.000 0.282 306 M C -2.178 174.123 176.300 0.002 0.000 1.074 306 M CA -0.421 54.881 55.300 0.003 0.000 0.954 306 M CB 2.487 35.093 32.600 0.010 0.000 1.672 306 M HN -0.197 nan 8.290 nan 0.000 0.471 307 A N 4.942 127.761 122.820 -0.003 0.000 2.342 307 A HA 0.891 5.212 4.320 0.002 0.000 0.323 307 A C -1.799 175.781 177.584 -0.008 0.000 1.125 307 A CA -0.570 51.463 52.037 -0.005 0.000 0.785 307 A CB 1.105 20.100 19.000 -0.009 0.000 1.221 307 A HN 0.739 nan 8.150 nan 0.000 0.463 308 L N 1.953 123.170 121.223 -0.010 0.000 2.408 308 L HA 0.503 4.844 4.340 0.002 0.000 0.268 308 L C -0.490 176.369 176.870 -0.019 0.000 0.986 308 L CA -0.499 54.332 54.840 -0.016 0.000 0.820 308 L CB 2.072 44.117 42.059 -0.022 0.000 1.303 308 L HN 0.398 nan 8.230 nan 0.000 0.411 309 V N 1.964 121.865 119.914 -0.021 0.000 2.406 309 V HA 0.919 5.040 4.120 0.002 0.000 0.272 309 V C 0.536 176.613 176.094 -0.028 0.000 1.043 309 V CA -0.076 62.210 62.300 -0.022 0.000 0.915 309 V CB 0.730 32.541 31.823 -0.020 0.000 0.988 309 V HN 0.913 nan 8.190 nan 0.000 0.466 310 G N 3.419 112.200 108.800 -0.032 0.000 2.519 310 G HA2 0.462 4.423 3.960 0.002 0.000 0.292 310 G HA3 0.462 4.423 3.960 0.002 0.000 0.292 310 G C -1.701 173.175 174.900 -0.039 0.000 1.507 310 G CA -0.772 44.306 45.100 -0.037 0.000 0.806 310 G HN 0.767 nan 8.290 nan 0.000 0.523 311 D N 0.279 120.655 120.400 -0.039 0.000 2.302 311 D HA 0.310 4.951 4.640 0.002 0.000 0.248 311 D C 1.483 177.753 176.300 -0.049 0.000 1.094 311 D CA -0.706 53.270 54.000 -0.039 0.000 0.897 311 D CB 0.669 41.450 40.800 -0.032 0.000 1.200 311 D HN 0.095 nan 8.370 nan 0.000 0.429 312 I N 3.031 123.572 120.570 -0.049 0.000 2.179 312 I HA -0.190 3.982 4.170 0.002 0.000 0.242 312 I C 2.198 178.272 176.117 -0.072 0.000 1.088 312 I CA 1.347 62.609 61.300 -0.064 0.000 1.357 312 I CB -1.179 36.792 38.000 -0.048 0.000 1.051 312 I HN 0.713 nan 8.210 nan 0.000 0.409 313 K N 0.855 121.226 120.400 -0.048 0.000 2.009 313 K HA -0.219 4.102 4.320 0.002 0.000 0.210 313 K C 2.425 178.996 176.600 -0.048 0.000 1.049 313 K CA 2.212 58.476 56.287 -0.039 0.000 0.929 313 K CB -0.061 32.428 32.500 -0.017 0.000 0.714 313 K HN 0.297 nan 8.250 nan 0.000 0.440 314 S N -0.440 115.233 115.700 -0.044 0.000 2.406 314 S HA -0.087 4.384 4.470 0.002 0.000 0.228 314 S C 1.813 176.376 174.600 -0.062 0.000 1.020 314 S CA 1.701 59.876 58.200 -0.043 0.000 0.965 314 S CB -0.395 62.786 63.200 -0.032 0.000 0.798 314 S HN 0.398 nan 8.310 nan 0.000 0.488 315 T N 3.252 117.759 114.554 -0.078 0.000 2.674 315 T HA 0.051 4.402 4.350 0.002 0.000 0.265 315 T C 1.757 176.366 174.700 -0.151 0.000 1.039 315 T CA 1.632 63.669 62.100 -0.104 0.000 1.150 315 T CB -0.537 68.264 68.868 -0.111 0.000 0.864 315 T HN 0.340 nan 8.240 nan 0.000 0.427 316 L N 0.246 121.357 121.223 -0.187 0.000 2.083 316 L HA -0.072 4.269 4.340 0.002 0.000 0.209 316 L C 2.916 179.697 176.870 -0.149 0.000 1.083 316 L CA 1.302 55.989 54.840 -0.254 0.000 0.752 316 L CB -0.501 41.398 42.059 -0.267 0.000 0.899 316 L HN 0.164 nan 8.230 nan 0.000 0.433 317 R N -0.136 120.310 120.500 -0.091 0.000 2.096 317 R HA -0.135 4.206 4.340 0.002 0.000 0.235 317 R C 2.377 178.647 176.300 -0.050 0.000 1.127 317 R CA 1.423 57.492 56.100 -0.053 0.000 0.968 317 R CB -0.322 29.957 30.300 -0.034 0.000 0.861 317 R HN 0.361 nan 8.270 nan 0.000 0.440 318 A N 0.370 123.154 122.820 -0.060 0.000 1.970 318 A HA -0.071 4.250 4.320 0.002 0.000 0.216 318 A C 1.926 179.478 177.584 -0.053 0.000 1.170 318 A CA 0.641 52.649 52.037 -0.048 0.000 0.645 318 A CB -0.175 18.798 19.000 -0.046 0.000 0.816 318 A HN 0.224 nan 8.150 nan 0.000 0.447 319 L N -0.391 120.780 121.223 -0.086 0.000 2.095 319 L HA 0.063 4.404 4.340 0.002 0.000 0.204 319 L C 2.183 179.028 176.870 -0.042 0.000 1.080 319 L CA 1.336 56.124 54.840 -0.087 0.000 0.759 319 L CB -0.532 41.419 42.059 -0.180 0.000 0.914 319 L HN 0.357 nan 8.230 nan 0.000 0.439 320 L N 0.079 121.276 121.223 -0.042 0.000 2.021 320 L HA -0.226 4.115 4.340 0.002 0.000 0.215 320 L C -0.327 176.557 176.870 0.025 0.000 1.074 320 L CA 1.825 56.679 54.840 0.024 0.000 0.760 320 L CB -1.862 40.211 42.059 0.022 0.000 0.889 320 L HN 0.290 nan 8.230 nan 0.000 0.433 321 P HA -0.106 nan 4.420 nan 0.000 0.226 321 P C 1.573 178.875 177.300 0.005 0.000 1.153 321 P CA 1.166 64.269 63.100 0.005 0.000 0.777 321 P CB 0.083 31.783 31.700 -0.001 0.000 0.794 322 L N -2.070 119.156 121.223 0.005 0.000 2.446 322 L HA 0.071 4.412 4.340 0.002 0.000 0.219 322 L C 0.628 177.504 176.870 0.010 0.000 1.116 322 L CA 0.130 54.972 54.840 0.004 0.000 0.844 322 L CB -0.103 41.956 42.059 0.000 0.000 0.970 322 L HN -0.245 nan 8.230 nan 0.000 0.457 323 V N 0.820 120.751 119.914 0.028 0.000 2.432 323 V HA 0.101 4.222 4.120 0.002 0.000 0.275 323 V C 0.380 176.478 176.094 0.007 0.000 1.043 323 V CA -0.533 61.789 62.300 0.036 0.000 0.925 323 V CB 1.393 33.283 31.823 0.113 0.000 0.985 323 V HN 0.154 nan 8.190 nan 0.000 0.466 324 E N 3.346 123.532 120.200 -0.023 0.000 2.354 324 E HA 0.144 4.495 4.350 0.002 0.000 0.269 324 E C 0.056 176.628 176.600 -0.047 0.000 1.036 324 E CA -0.337 56.039 56.400 -0.039 0.000 0.876 324 E CB 0.778 30.439 29.700 -0.065 0.000 1.009 324 E HN 0.677 nan 8.360 nan 0.000 0.416 325 E N 3.203 123.378 120.200 -0.041 0.000 2.376 325 E HA -0.010 4.341 4.350 0.002 0.000 0.266 325 E C -0.676 175.889 176.600 -0.058 0.000 1.009 325 E CA 0.141 56.512 56.400 -0.048 0.000 0.902 325 E CB 0.574 30.254 29.700 -0.033 0.000 0.972 325 E HN 0.239 nan 8.360 nan 0.000 0.439 326 K N 2.269 122.626 120.400 -0.071 0.000 2.156 326 K HA 0.314 4.635 4.320 0.002 0.000 0.271 326 K C 0.168 176.740 176.600 -0.045 0.000 0.995 326 K CA -0.290 55.958 56.287 -0.066 0.000 0.890 326 K CB 1.844 34.296 32.500 -0.080 0.000 1.073 326 K HN 0.463 nan 8.250 nan 0.000 0.454 327 A N 1.711 124.511 122.820 -0.033 0.000 2.030 327 A HA -0.076 4.245 4.320 0.002 0.000 0.215 327 A C 0.617 178.196 177.584 -0.009 0.000 1.164 327 A CA 0.675 52.701 52.037 -0.018 0.000 0.697 327 A CB -0.136 18.856 19.000 -0.013 0.000 0.827 327 A HN 0.761 nan 8.150 nan 0.000 0.457 328 D N 0.703 121.097 120.400 -0.011 0.000 2.338 328 D HA 0.199 4.840 4.640 0.002 0.000 0.255 328 D C 0.851 177.161 176.300 0.017 0.000 1.237 328 D CA -0.097 53.904 54.000 0.003 0.000 0.883 328 D CB 0.356 41.156 40.800 -0.001 0.000 1.087 328 D HN 0.470 nan 8.370 nan 0.000 0.485 329 R N 2.269 122.787 120.500 0.029 0.000 2.596 329 R HA 0.265 4.606 4.340 0.002 0.000 0.369 329 R C 1.028 177.362 176.300 0.057 0.000 1.042 329 R CA -0.566 55.560 56.100 0.043 0.000 1.120 329 R CB 0.196 30.517 30.300 0.035 0.000 1.353 329 R HN 0.116 nan 8.270 nan 0.000 0.564 330 K N 0.625 121.066 120.400 0.068 0.000 2.032 330 K HA -0.136 4.185 4.320 0.002 0.000 0.209 330 K C 1.329 177.996 176.600 0.111 0.000 1.048 330 K CA 1.877 58.209 56.287 0.075 0.000 0.927 330 K CB -0.248 32.297 32.500 0.075 0.000 0.712 330 K HN 0.088 nan 8.250 nan 0.000 0.441 331 F N 1.725 121.668 119.950 -0.012 0.000 2.102 331 F HA -0.191 4.337 4.527 0.001 0.000 0.298 331 F C 1.962 177.760 175.800 -0.004 0.000 1.105 331 F CA 1.072 59.064 58.000 -0.013 0.000 1.239 331 F CB -0.476 38.509 39.000 -0.024 0.000 0.991 331 F HN -0.063 nan 8.300 nan 0.000 0.474 332 L N 0.683 121.888 121.223 -0.030 0.000 2.012 332 L HA -0.215 4.126 4.340 0.002 0.000 0.210 332 L C 1.950 178.761 176.870 -0.099 0.000 1.073 332 L CA 2.222 57.001 54.840 -0.103 0.000 0.748 332 L CB -1.254 40.820 42.059 0.025 0.000 0.891 332 L HN 0.046 nan 8.230 nan 0.000 0.431 333 D N -0.422 119.955 120.400 -0.038 0.000 2.144 333 D HA -0.203 4.438 4.640 0.002 0.000 0.199 333 D C 2.148 178.421 176.300 -0.045 0.000 0.984 333 D CA 1.268 55.253 54.000 -0.025 0.000 0.834 333 D CB -0.031 40.769 40.800 0.000 0.000 0.955 333 D HN 0.255 nan 8.370 nan 0.000 0.465 334 K N 1.108 121.465 120.400 -0.071 0.000 2.057 334 K HA -0.006 4.315 4.320 0.002 0.000 0.206 334 K C 1.824 178.357 176.600 -0.111 0.000 1.050 334 K CA 1.409 57.651 56.287 -0.074 0.000 0.935 334 K CB -0.495 31.970 32.500 -0.058 0.000 0.715 334 K HN 0.003 nan 8.250 nan 0.000 0.439 335 A N 0.727 123.406 122.820 -0.236 0.000 1.908 335 A HA -0.114 4.208 4.320 0.002 0.000 0.218 335 A C 2.219 179.773 177.584 -0.049 0.000 1.181 335 A CA 1.653 53.563 52.037 -0.212 0.000 0.627 335 A CB -0.730 18.037 19.000 -0.389 0.000 0.818 335 A HN 0.331 nan 8.150 nan 0.000 0.445 336 L N -1.058 120.142 121.223 -0.039 0.000 2.083 336 L HA -0.187 4.154 4.340 0.002 0.000 0.209 336 L C 2.647 179.578 176.870 0.102 0.000 1.083 336 L CA 1.720 56.588 54.840 0.047 0.000 0.752 336 L CB -0.443 41.621 42.059 0.009 0.000 0.899 336 L HN 0.568 nan 8.230 nan 0.000 0.433 337 E N 0.300 120.527 120.200 0.045 0.000 2.072 337 E HA -0.241 4.110 4.350 0.002 0.000 0.191 337 E C 1.627 178.263 176.600 0.059 0.000 0.985 337 E CA 1.343 57.768 56.400 0.042 0.000 0.801 337 E CB 0.151 29.861 29.700 0.016 0.000 0.750 337 E HN 0.376 nan 8.360 nan 0.000 0.452 338 D N -0.645 119.796 120.400 0.069 0.000 2.123 338 D HA -0.203 4.438 4.640 0.002 0.000 0.196 338 D C 1.577 177.965 176.300 0.147 0.000 0.992 338 D CA 1.064 55.128 54.000 0.106 0.000 0.833 338 D CB -0.210 40.659 40.800 0.116 0.000 0.954 338 D HN 0.243 nan 8.370 nan 0.000 0.455 339 Y N 1.234 121.560 120.300 0.043 0.000 2.181 339 Y HA -0.149 4.402 4.550 0.002 0.000 0.288 339 Y C 2.312 178.242 175.900 0.049 0.000 1.146 339 Y CA 1.687 59.830 58.100 0.072 0.000 1.164 339 Y CB -0.219 38.272 38.460 0.052 0.000 0.982 339 Y HN -0.193 nan 8.280 nan 0.000 0.515 340 R N 0.227 120.701 120.500 -0.043 0.000 2.091 340 R HA -0.192 4.149 4.340 0.002 0.000 0.238 340 R C 1.688 177.902 176.300 -0.144 0.000 1.136 340 R CA 2.177 58.198 56.100 -0.132 0.000 0.959 340 R CB -0.397 29.893 30.300 -0.016 0.000 0.856 340 R HN 0.361 nan 8.270 nan 0.000 0.437 341 D N 0.170 120.531 120.400 -0.065 0.000 2.097 341 D HA -0.116 4.525 4.640 0.002 0.000 0.197 341 D C 1.777 178.032 176.300 -0.075 0.000 0.984 341 D CA 1.555 55.529 54.000 -0.045 0.000 0.826 341 D CB -0.335 40.471 40.800 0.010 0.000 0.973 341 D HN 0.402 nan 8.370 nan 0.000 0.460 342 A N 1.036 123.813 122.820 -0.072 0.000 1.877 342 A HA -0.167 4.154 4.320 0.002 0.000 0.216 342 A C 2.189 179.610 177.584 -0.271 0.000 1.186 342 A CA 1.162 53.149 52.037 -0.083 0.000 0.620 342 A CB -0.442 18.623 19.000 0.108 0.000 0.822 342 A HN 0.055 nan 8.150 nan 0.000 0.443 343 R N -0.516 119.724 120.500 -0.433 0.000 2.152 343 R HA -0.126 4.215 4.340 0.002 0.000 0.232 343 R C 2.235 178.371 176.300 -0.272 0.000 1.117 343 R CA 1.565 57.383 56.100 -0.471 0.000 0.981 343 R CB -0.194 29.732 30.300 -0.623 0.000 0.870 343 R HN 0.656 nan 8.270 nan 0.000 0.451 344 K N -0.393 119.888 120.400 -0.199 0.000 2.103 344 K HA -0.071 4.250 4.320 0.002 0.000 0.204 344 K C 1.940 178.485 176.600 -0.092 0.000 1.052 344 K CA 1.355 57.571 56.287 -0.118 0.000 0.945 344 K CB -0.165 32.283 32.500 -0.087 0.000 0.722 344 K HN 0.181 nan 8.250 nan 0.000 0.443 345 G N 1.457 110.198 108.800 -0.098 0.000 2.418 345 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 345 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 345 G C 1.341 176.204 174.900 -0.062 0.000 1.158 345 G CA 0.427 45.488 45.100 -0.065 0.000 0.771 345 G HN 0.148 nan 8.290 nan 0.000 0.545 346 L N 1.298 122.446 121.223 -0.125 0.000 2.012 346 L HA -0.051 4.291 4.340 0.002 0.000 0.210 346 L C 2.316 179.240 176.870 0.091 0.000 1.073 346 L CA 1.638 56.421 54.840 -0.094 0.000 0.748 346 L CB -0.797 41.026 42.059 -0.392 0.000 0.891 346 L HN 0.142 nan 8.230 nan 0.000 0.431 347 D N -0.716 119.694 120.400 0.016 0.000 2.178 347 D HA -0.145 4.496 4.640 0.002 0.000 0.202 347 D C 1.752 178.065 176.300 0.022 0.000 0.974 347 D CA 0.833 54.865 54.000 0.054 0.000 0.841 347 D CB -0.093 40.703 40.800 -0.007 0.000 0.953 347 D HN 0.303 nan 8.370 nan 0.000 0.478 348 D N -0.057 120.337 120.400 -0.010 0.000 2.219 348 D HA -0.043 4.598 4.640 0.002 0.000 0.205 348 D C 2.075 178.341 176.300 -0.056 0.000 0.970 348 D CA 0.282 54.263 54.000 -0.033 0.000 0.851 348 D CB -0.011 40.766 40.800 -0.039 0.000 0.943 348 D HN 0.262 nan 8.370 nan 0.000 0.488 349 L N 0.057 121.252 121.223 -0.047 0.000 2.395 349 L HA 0.064 4.405 4.340 0.002 0.000 0.218 349 L C 1.349 178.120 176.870 -0.164 0.000 1.130 349 L CA 0.263 55.026 54.840 -0.128 0.000 0.826 349 L CB -0.015 42.007 42.059 -0.062 0.000 0.941 349 L HN -0.109 nan 8.230 nan 0.000 0.451 350 A N -0.026 122.742 122.820 -0.087 0.000 3.282 350 A HA 0.296 4.617 4.320 0.002 0.000 0.287 350 A C -0.082 177.534 177.584 0.053 0.000 1.366 350 A CA -0.258 51.725 52.037 -0.090 0.000 1.069 350 A CB -0.377 18.514 19.000 -0.182 0.000 1.109 350 A HN -0.106 nan 8.150 nan 0.000 0.638 351 K N 1.263 121.643 120.400 -0.033 0.000 2.208 351 K HA 0.575 4.896 4.320 0.002 0.000 0.247 351 K C -3.012 173.265 176.600 -0.539 0.000 0.953 351 K CA -2.677 53.504 56.287 -0.177 0.000 0.837 351 K CB 1.350 33.784 32.500 -0.110 0.000 1.131 351 K HN 0.141 nan 8.250 nan 0.000 0.431 352 P HA 0.172 nan 4.420 nan 0.000 0.272 352 P C -0.502 176.533 177.300 -0.441 0.000 1.223 352 P CA -0.237 62.281 63.100 -0.970 0.000 0.784 352 P CB 1.051 32.309 31.700 -0.737 0.000 0.923 353 S N -0.238 115.237 115.700 -0.374 0.000 2.596 353 S HA 0.241 4.712 4.470 0.002 0.000 0.270 353 S C 0.394 174.870 174.600 -0.207 0.000 1.155 353 S CA -0.486 57.565 58.200 -0.248 0.000 0.827 353 S CB 1.311 64.354 63.200 -0.262 0.000 1.130 353 S HN 0.355 nan 8.310 nan 0.000 0.467 354 E N 0.557 120.668 120.200 -0.147 0.000 2.400 354 E HA 0.141 4.492 4.350 0.002 0.000 0.195 354 E C 1.093 177.623 176.600 -0.115 0.000 1.012 354 E CA 0.262 56.592 56.400 -0.116 0.000 0.875 354 E CB 0.182 29.831 29.700 -0.084 0.000 0.859 354 E HN 0.357 nan 8.360 nan 0.000 0.498 355 K N 0.438 120.759 120.400 -0.132 0.000 2.001 355 K HA 0.077 4.398 4.320 0.002 0.000 0.208 355 K C 0.111 176.628 176.600 -0.139 0.000 1.048 355 K CA 1.096 57.313 56.287 -0.117 0.000 0.932 355 K CB 0.312 32.751 32.500 -0.102 0.000 0.715 355 K HN 0.102 nan 8.250 nan 0.000 0.437 356 A N -0.874 121.813 122.820 -0.221 0.000 2.549 356 A HA 0.418 4.740 4.320 0.002 0.000 0.291 356 A C -1.502 175.884 177.584 -0.330 0.000 1.034 356 A CA -0.866 51.045 52.037 -0.208 0.000 0.655 356 A CB 0.438 19.349 19.000 -0.149 0.000 1.299 356 A HN 0.059 nan 8.150 nan 0.000 0.427 357 I N 3.045 123.482 120.570 -0.223 0.000 2.312 357 I HA 0.234 4.405 4.170 0.002 0.000 0.291 357 I C -0.219 175.781 176.117 -0.195 0.000 1.031 357 I CA -0.552 60.625 61.300 -0.205 0.000 1.293 357 I CB 0.598 38.539 38.000 -0.099 0.000 1.403 357 I HN 0.505 nan 8.210 nan 0.000 0.484 358 H N 8.677 127.695 119.070 -0.087 0.000 2.975 358 H HA 0.067 4.624 4.556 0.002 0.000 0.303 358 H C -1.456 173.743 175.328 -0.215 0.000 1.023 358 H CA -2.010 53.949 56.048 -0.148 0.000 1.473 358 H CB 0.502 30.161 29.762 -0.172 0.000 1.498 358 H HN 0.425 nan 8.280 nan 0.000 0.549 359 P HA -0.180 nan 4.420 nan 0.000 0.219 359 P C 1.243 178.164 177.300 -0.632 0.000 1.146 359 P CA 1.141 64.051 63.100 -0.316 0.000 0.808 359 P CB 0.419 31.957 31.700 -0.270 0.000 0.779 360 Q N -1.001 118.268 119.800 -0.886 0.000 2.172 360 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 360 Q C 2.194 177.760 176.000 -0.724 0.000 0.964 360 Q CA 1.118 56.293 55.803 -1.048 0.000 0.855 360 Q CB -1.612 26.459 28.738 -1.113 0.000 0.918 360 Q HN 0.236 nan 8.270 nan 0.000 0.444 361 Y N 2.245 122.265 120.300 -0.466 0.000 2.128 361 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 361 Y C 2.236 178.000 175.900 -0.227 0.000 1.154 361 Y CA 1.499 59.426 58.100 -0.288 0.000 1.149 361 Y CB -0.474 37.887 38.460 -0.165 0.000 0.976 361 Y HN 0.154 nan 8.280 nan 0.000 0.505 362 L N 0.810 121.856 121.223 -0.295 0.000 2.012 362 L HA -0.121 4.220 4.340 0.002 0.000 0.210 362 L C 2.437 179.192 176.870 -0.192 0.000 1.073 362 L CA 2.358 56.992 54.840 -0.342 0.000 0.748 362 L CB -1.440 40.385 42.059 -0.390 0.000 0.891 362 L HN 0.260 nan 8.230 nan 0.000 0.431 363 A N -1.051 121.733 122.820 -0.060 0.000 1.902 363 A HA -0.292 4.029 4.320 0.002 0.000 0.217 363 A C 2.342 179.927 177.584 0.001 0.000 1.181 363 A CA 1.803 53.905 52.037 0.109 0.000 0.623 363 A CB -0.795 18.325 19.000 0.200 0.000 0.818 363 A HN 0.698 nan 8.150 nan 0.000 0.443 364 Q N -1.090 118.612 119.800 -0.163 0.000 2.124 364 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 364 Q C 1.984 177.935 176.000 -0.082 0.000 0.977 364 Q CA 1.648 57.397 55.803 -0.090 0.000 0.850 364 Q CB -0.113 28.534 28.738 -0.152 0.000 0.901 364 Q HN 0.645 nan 8.270 nan 0.000 0.429 365 Q N 0.077 119.767 119.800 -0.183 0.000 2.187 365 Q HA -0.029 4.312 4.340 0.002 0.000 0.199 365 Q C 2.146 178.245 176.000 0.165 0.000 0.957 365 Q CA 0.716 56.467 55.803 -0.086 0.000 0.857 365 Q CB -0.054 28.543 28.738 -0.235 0.000 0.929 365 Q HN 0.503 nan 8.270 nan 0.000 0.453 366 I N 0.437 121.102 120.570 0.157 0.000 2.163 366 I HA -0.286 3.885 4.170 0.002 0.000 0.243 366 I C 2.511 178.832 176.117 0.339 0.000 1.085 366 I CA 1.248 62.753 61.300 0.342 0.000 1.347 366 I CB -0.310 37.885 38.000 0.325 0.000 1.044 366 I HN 0.133 nan 8.210 nan 0.000 0.408 367 S N -0.355 115.442 115.700 0.161 0.000 2.382 367 S HA -0.291 4.180 4.470 0.002 0.000 0.228 367 S C 2.110 176.786 174.600 0.126 0.000 1.027 367 S CA 1.718 59.977 58.200 0.098 0.000 0.991 367 S CB -0.364 62.846 63.200 0.017 0.000 0.823 367 S HN 0.553 nan 8.310 nan 0.000 0.469 368 H N -0.489 118.554 119.070 -0.045 0.000 2.357 368 H HA 0.074 4.631 4.556 0.002 0.000 0.301 368 H C 1.267 176.472 175.328 -0.205 0.000 1.082 368 H CA 2.091 58.007 56.048 -0.220 0.000 1.342 368 H CB -0.295 29.183 29.762 -0.474 0.000 1.389 368 H HN 0.493 nan 8.280 nan 0.000 0.511 369 F N 0.104 120.126 119.950 0.120 0.000 2.714 369 F HA 0.411 4.939 4.527 0.002 0.000 0.294 369 F C 1.604 177.558 175.800 0.257 0.000 1.120 369 F CA 0.371 58.456 58.000 0.141 0.000 1.398 369 F CB -0.388 38.753 39.000 0.236 0.000 1.120 369 F HN 0.179 nan 8.300 nan 0.000 0.589 370 A N 0.848 123.896 122.820 0.380 0.000 2.406 370 A HA 0.565 4.886 4.320 0.002 0.000 0.243 370 A C 0.732 178.285 177.584 -0.053 0.000 1.082 370 A CA -0.094 51.922 52.037 -0.034 0.000 0.786 370 A CB -0.241 18.816 19.000 0.095 0.000 1.029 370 A HN 0.253 nan 8.150 nan 0.000 0.495 371 A N 0.452 123.150 122.820 -0.203 0.000 2.475 371 A HA 0.273 4.594 4.320 0.002 0.000 0.239 371 A C 0.736 178.277 177.584 -0.070 0.000 1.087 371 A CA 0.380 52.341 52.037 -0.127 0.000 0.779 371 A CB -0.104 18.793 19.000 -0.173 0.000 1.036 371 A HN 0.805 nan 8.150 nan 0.000 0.506 372 D N -0.079 120.290 120.400 -0.052 0.000 2.263 372 D HA -0.073 4.568 4.640 0.002 0.000 0.208 372 D C 0.421 176.691 176.300 -0.049 0.000 0.971 372 D CA 1.859 55.838 54.000 -0.035 0.000 0.867 372 D CB 0.085 40.862 40.800 -0.038 0.000 0.929 372 D HN 0.692 nan 8.370 nan 0.000 0.492 373 D N -1.021 119.331 120.400 -0.081 0.000 2.650 373 D HA 0.245 4.886 4.640 0.002 0.000 0.265 373 D C 0.082 176.289 176.300 -0.155 0.000 1.339 373 D CA -0.504 53.439 54.000 -0.096 0.000 0.816 373 D CB -0.579 40.170 40.800 -0.085 0.000 1.091 373 D HN -0.036 nan 8.370 nan 0.000 0.483 374 A N 0.565 123.246 122.820 -0.233 0.000 2.466 374 A HA 0.405 4.726 4.320 0.002 0.000 0.238 374 A C 0.253 177.529 177.584 -0.512 0.000 1.074 374 A CA -0.077 51.673 52.037 -0.479 0.000 0.774 374 A CB 0.145 18.653 19.000 -0.821 0.000 1.015 374 A HN 0.401 nan 8.150 nan 0.000 0.498 375 I N 1.606 121.881 120.570 -0.492 0.000 2.321 375 I HA 0.315 4.486 4.170 0.002 0.000 0.291 375 I C -0.981 174.876 176.117 -0.433 0.000 0.998 375 I CA 0.034 61.140 61.300 -0.323 0.000 1.227 375 I CB 0.829 38.728 38.000 -0.167 0.000 1.368 375 I HN 0.491 nan 8.210 nan 0.000 0.466 376 F N 3.783 123.726 119.950 -0.011 0.000 2.421 376 F HA 0.525 5.054 4.527 0.002 0.000 0.337 376 F C 0.757 176.565 175.800 0.012 0.000 1.105 376 F CA -0.622 57.386 58.000 0.014 0.000 1.049 376 F CB 1.915 40.941 39.000 0.042 0.000 1.139 376 F HN 0.351 nan 8.300 nan 0.000 0.479 377 T N -0.540 114.120 114.554 0.177 0.000 2.908 377 T HA 0.739 5.090 4.350 0.002 0.000 0.290 377 T C -0.840 173.907 174.700 0.078 0.000 1.034 377 T CA -0.894 61.250 62.100 0.073 0.000 1.010 377 T CB 1.387 70.245 68.868 -0.016 0.000 1.068 377 T HN 0.918 nan 8.240 nan 0.000 0.481 378 C N 1.128 120.430 119.300 0.003 0.000 2.608 378 C HA 0.699 5.160 4.460 0.002 0.000 0.325 378 C C -0.494 174.432 174.990 -0.107 0.000 1.147 378 C CA -1.030 57.979 59.018 -0.016 0.000 1.359 378 C CB 0.653 28.416 27.740 0.038 0.000 1.912 378 C HN 0.900 nan 8.230 nan 0.000 0.466 379 D N 1.810 122.136 120.400 -0.122 0.000 2.414 379 D HA 0.249 4.891 4.640 0.002 0.000 0.242 379 D C 0.362 176.555 176.300 -0.178 0.000 1.129 379 D CA 0.260 54.166 54.000 -0.157 0.000 0.885 379 D CB 1.628 42.355 40.800 -0.123 0.000 1.198 379 D HN 0.563 nan 8.370 nan 0.000 0.437 380 V N 2.131 121.933 119.914 -0.187 0.000 2.599 380 V HA 0.452 4.573 4.120 0.002 0.000 0.300 380 V C 1.211 177.153 176.094 -0.254 0.000 1.034 380 V CA 1.250 63.420 62.300 -0.216 0.000 1.115 380 V CB 0.278 31.996 31.823 -0.175 0.000 0.934 380 V HN 0.873 nan 8.190 nan 0.000 0.485 381 G N 3.970 112.511 108.800 -0.432 0.000 2.298 381 G HA2 -0.050 3.911 3.960 0.002 0.000 0.309 381 G HA3 -0.050 3.911 3.960 0.002 0.000 0.309 381 G C 0.618 175.251 174.900 -0.444 0.000 1.279 381 G CA 0.329 45.203 45.100 -0.377 0.000 1.042 381 G HN 1.087 nan 8.290 nan 0.000 0.480 382 T N -1.444 112.964 114.554 -0.243 0.000 2.803 382 T HA -0.026 4.325 4.350 0.002 0.000 0.269 382 T C 0.100 174.338 174.700 -0.770 0.000 1.052 382 T CA 2.414 64.228 62.100 -0.476 0.000 1.136 382 T CB -1.015 67.768 68.868 -0.141 0.000 0.864 382 T HN 0.333 nan 8.240 nan 0.000 0.467 383 P HA -0.004 nan 4.420 nan 0.000 0.220 383 P C 1.600 178.692 177.300 -0.347 0.000 1.148 383 P CA 1.099 63.882 63.100 -0.529 0.000 0.803 383 P CB -0.372 31.064 31.700 -0.441 0.000 0.782 384 T N -0.911 113.454 114.554 -0.315 0.000 2.777 384 T HA -0.087 4.264 4.350 0.002 0.000 0.266 384 T C 1.792 176.345 174.700 -0.246 0.000 1.040 384 T CA 1.190 63.185 62.100 -0.175 0.000 1.141 384 T CB -0.922 67.857 68.868 -0.148 0.000 0.868 384 T HN -0.101 nan 8.240 nan 0.000 0.444 385 V N 0.155 119.794 119.914 -0.457 0.000 2.295 385 V HA -0.196 3.925 4.120 0.002 0.000 0.246 385 V C 2.110 178.091 176.094 -0.189 0.000 1.049 385 V CA 1.549 63.576 62.300 -0.455 0.000 1.024 385 V CB -0.899 30.422 31.823 -0.838 0.000 0.648 385 V HN 0.655 nan 8.190 nan 0.000 0.447 386 W N 0.042 121.356 121.300 0.023 0.000 2.388 386 W HA 0.026 4.687 4.660 0.002 0.000 0.294 386 W C 2.652 179.250 176.519 0.133 0.000 1.212 386 W CA 0.480 57.916 57.345 0.153 0.000 1.271 386 W CB -0.488 29.005 29.460 0.055 0.000 1.126 386 W HN 0.181 nan 8.180 nan 0.000 0.535 387 A N 1.190 124.117 122.820 0.179 0.000 1.877 387 A HA -0.123 4.198 4.320 0.002 0.000 0.216 387 A C 2.107 179.725 177.584 0.058 0.000 1.186 387 A CA 2.439 54.526 52.037 0.084 0.000 0.620 387 A CB -1.329 17.698 19.000 0.045 0.000 0.822 387 A HN 0.214 nan 8.150 nan 0.000 0.443 388 A N -0.424 122.410 122.820 0.025 0.000 1.908 388 A HA -0.195 4.126 4.320 0.002 0.000 0.218 388 A C 2.264 179.888 177.584 0.067 0.000 1.181 388 A CA 1.779 53.826 52.037 0.015 0.000 0.627 388 A CB -0.395 18.582 19.000 -0.038 0.000 0.818 388 A HN 0.568 nan 8.150 nan 0.000 0.445 389 R N -3.217 117.301 120.500 0.031 0.000 2.223 389 R HA 0.119 4.461 4.340 0.002 0.000 0.198 389 R C 0.867 176.847 176.300 -0.532 0.000 0.984 389 R CA 0.939 56.891 56.100 -0.246 0.000 1.018 389 R CB 0.034 30.109 30.300 -0.374 0.000 0.945 389 R HN 0.670 nan 8.270 nan 0.000 0.479 390 Y N -0.580 119.762 120.300 0.069 0.000 2.432 390 Y HA 0.277 4.827 4.550 0.002 0.000 0.252 390 Y C 0.352 176.237 175.900 -0.026 0.000 1.097 390 Y CA -0.449 57.665 58.100 0.024 0.000 1.250 390 Y CB 0.772 39.260 38.460 0.047 0.000 1.245 390 Y HN -0.180 nan 8.280 nan 0.000 0.522 391 L N 2.449 123.696 121.223 0.039 0.000 2.361 391 L HA 0.140 4.481 4.340 0.002 0.000 0.278 391 L C 0.281 177.111 176.870 -0.065 0.000 1.113 391 L CA -0.050 54.714 54.840 -0.128 0.000 0.849 391 L CB 0.742 42.614 42.059 -0.311 0.000 1.155 391 L HN 0.027 nan 8.230 nan 0.000 0.452 392 K N 4.658 125.033 120.400 -0.041 0.000 2.276 392 K HA 0.328 4.649 4.320 0.002 0.000 0.285 392 K C -0.396 176.210 176.600 0.010 0.000 1.062 392 K CA -0.665 55.629 56.287 0.012 0.000 0.918 392 K CB 0.667 33.191 32.500 0.040 0.000 1.055 392 K HN 0.403 nan 8.250 nan 0.000 0.477 393 M N 2.906 122.523 119.600 0.028 0.000 2.471 393 M HA 0.187 4.668 4.480 0.002 0.000 0.309 393 M C 0.456 176.738 176.300 -0.030 0.000 1.186 393 M CA -0.463 54.840 55.300 0.005 0.000 1.008 393 M CB 0.950 33.564 32.600 0.023 0.000 1.551 393 M HN 0.786 nan 8.290 nan 0.000 0.477 394 N N -1.338 117.211 118.700 -0.253 0.000 2.036 394 N HA 0.196 4.938 4.740 0.002 0.000 0.224 394 N C 0.637 175.579 175.510 -0.946 0.000 1.381 394 N CA 0.486 53.299 53.050 -0.394 0.000 0.746 394 N CB 0.129 38.521 38.487 -0.159 0.000 1.213 394 N HN 0.927 nan 8.380 nan 0.000 0.524 395 G N 0.503 108.492 108.800 -1.351 0.000 2.195 395 G HA2 -0.354 3.607 3.960 0.002 0.000 0.246 395 G HA3 -0.354 3.607 3.960 0.002 0.000 0.246 395 G C 0.789 175.437 174.900 -0.420 0.000 0.984 395 G CA 0.771 45.185 45.100 -1.144 0.000 0.633 395 G HN 0.470 nan 8.290 nan 0.000 0.525 396 K N -0.481 119.736 120.400 -0.306 0.000 2.380 396 K HA 0.279 4.600 4.320 0.002 0.000 0.200 396 K C 1.416 177.950 176.600 -0.109 0.000 1.201 396 K CA -0.353 55.840 56.287 -0.157 0.000 0.916 396 K CB 0.400 32.827 32.500 -0.122 0.000 1.187 396 K HN 0.260 nan 8.250 nan 0.000 0.498 397 R N 1.475 121.922 120.500 -0.088 0.000 2.756 397 R HA 0.126 4.467 4.340 0.002 0.000 0.264 397 R C -0.093 176.210 176.300 0.006 0.000 1.026 397 R CA 0.363 56.465 56.100 0.003 0.000 1.121 397 R CB 0.385 30.770 30.300 0.143 0.000 0.999 397 R HN -0.039 nan 8.270 nan 0.000 0.449 398 R N 1.171 121.709 120.500 0.063 0.000 2.795 398 R HA 0.467 4.809 4.340 0.002 0.000 0.275 398 R C -1.340 175.063 176.300 0.171 0.000 0.981 398 R CA -1.234 54.900 56.100 0.057 0.000 0.917 398 R CB 1.594 31.903 30.300 0.014 0.000 1.202 398 R HN 0.304 nan 8.270 nan 0.000 0.469 399 L N 2.705 124.010 121.223 0.137 0.000 2.404 399 L HA 0.516 4.857 4.340 0.002 0.000 0.272 399 L C -1.497 175.492 176.870 0.199 0.000 0.980 399 L CA -0.288 54.678 54.840 0.211 0.000 0.836 399 L CB 1.343 43.519 42.059 0.193 0.000 1.238 399 L HN 0.456 nan 8.230 nan 0.000 0.408 400 L N 4.633 125.936 121.223 0.132 0.000 2.342 400 L HA 1.013 5.354 4.340 0.002 0.000 0.271 400 L C 0.365 177.104 176.870 -0.218 0.000 1.008 400 L CA -0.527 54.313 54.840 -0.001 0.000 0.818 400 L CB 1.749 43.785 42.059 -0.038 0.000 1.296 400 L HN 0.768 nan 8.230 nan 0.000 0.427 401 G N -0.081 108.299 108.800 -0.701 0.000 2.731 401 G HA2 0.313 4.274 3.960 0.002 0.000 0.309 401 G HA3 0.313 4.274 3.960 0.002 0.000 0.309 401 G C -1.392 172.980 174.900 -0.879 0.000 1.273 401 G CA -0.252 44.191 45.100 -1.094 0.000 0.798 401 G HN 0.353 nan 8.290 nan 0.000 0.509 402 S N 0.043 115.326 115.700 -0.695 0.000 2.257 402 S HA 0.421 4.892 4.470 0.002 0.000 0.191 402 S C 0.349 174.854 174.600 -0.159 0.000 1.386 402 S CA -0.661 57.382 58.200 -0.262 0.000 1.233 402 S CB -0.657 62.519 63.200 -0.039 0.000 1.138 402 S HN 0.367 nan 8.310 nan 0.000 0.483 403 F N 1.305 121.267 119.950 0.020 0.000 2.367 403 F HA 0.185 4.713 4.527 0.002 0.000 0.298 403 F C 2.119 177.922 175.800 0.005 0.000 1.094 403 F CA 0.295 58.294 58.000 -0.001 0.000 1.409 403 F CB -0.315 38.692 39.000 0.011 0.000 1.064 403 F HN 0.411 nan 8.300 nan 0.000 0.528 404 N N -1.280 117.524 118.700 0.173 0.000 2.428 404 N HA -0.095 4.646 4.740 0.002 0.000 0.181 404 N C 1.782 177.372 175.510 0.135 0.000 1.028 404 N CA 0.914 54.032 53.050 0.113 0.000 0.877 404 N CB -0.579 37.948 38.487 0.067 0.000 1.064 404 N HN 0.224 nan 8.380 nan 0.000 0.434 405 H N 0.105 119.205 119.070 0.051 0.000 2.470 405 H HA 0.164 4.721 4.556 0.002 0.000 0.289 405 H C 0.619 175.969 175.328 0.037 0.000 1.033 405 H CA 1.257 57.342 56.048 0.062 0.000 1.331 405 H CB -0.343 29.476 29.762 0.094 0.000 1.414 405 H HN 0.304 nan 8.280 nan 0.000 0.545 406 G N 0.561 109.342 108.800 -0.032 0.000 2.246 406 G HA2 -0.274 3.687 3.960 0.002 0.000 0.273 406 G HA3 -0.274 3.687 3.960 0.002 0.000 0.273 406 G C 0.060 174.866 174.900 -0.156 0.000 1.055 406 G CA 0.666 45.711 45.100 -0.092 0.000 0.851 406 G HN 0.670 nan 8.290 nan 0.000 0.500 407 S N -0.326 115.316 115.700 -0.097 0.000 2.499 407 S HA 0.678 5.149 4.470 0.002 0.000 0.279 407 S C 1.215 175.782 174.600 -0.056 0.000 1.219 407 S CA -0.537 57.636 58.200 -0.045 0.000 1.062 407 S CB 0.359 63.685 63.200 0.210 0.000 0.978 407 S HN 0.392 nan 8.310 nan 0.000 0.489 408 M N 3.793 123.351 119.600 -0.070 0.000 2.243 408 M HA 0.148 4.629 4.480 0.002 0.000 0.309 408 M C 1.291 177.513 176.300 -0.131 0.000 1.050 408 M CA 1.265 56.510 55.300 -0.091 0.000 1.139 408 M CB 0.004 32.569 32.600 -0.058 0.000 1.457 408 M HN 1.112 nan 8.290 nan 0.000 0.440 409 A N 0.794 123.509 122.820 -0.176 0.000 3.080 409 A HA -0.178 4.143 4.320 0.002 0.000 0.254 409 A C 1.065 178.377 177.584 -0.453 0.000 1.277 409 A CA 1.130 53.028 52.037 -0.232 0.000 1.065 409 A CB -2.539 16.355 19.000 -0.176 0.000 1.160 409 A HN 1.023 nan 8.150 nan 0.000 0.886 410 N N 0.117 118.481 118.700 -0.560 0.000 2.376 410 N HA 0.141 4.882 4.740 0.002 0.000 0.177 410 N C 1.692 176.863 175.510 -0.565 0.000 1.024 410 N CA 1.415 53.898 53.050 -0.945 0.000 0.893 410 N CB -0.640 37.437 38.487 -0.684 0.000 0.980 410 N HN 1.110 nan 8.380 nan 0.000 0.439 411 A N 2.248 124.877 122.820 -0.319 0.000 1.858 411 A HA -0.103 4.218 4.320 0.002 0.000 0.216 411 A C 2.396 179.905 177.584 -0.124 0.000 1.190 411 A CA 1.695 53.625 52.037 -0.179 0.000 0.617 411 A CB -0.701 18.246 19.000 -0.088 0.000 0.827 411 A HN 0.421 nan 8.150 nan 0.000 0.443 412 M N -0.225 119.325 119.600 -0.083 0.000 2.132 412 M HA -0.037 4.444 4.480 0.002 0.000 0.263 412 M C -1.051 175.211 176.300 -0.063 0.000 1.065 412 M CA 1.902 57.202 55.300 -0.001 0.000 1.122 412 M CB -0.848 31.817 32.600 0.109 0.000 1.365 412 M HN 0.138 nan 8.290 nan 0.000 0.411 413 P HA -0.143 nan 4.420 nan 0.000 0.215 413 P C 1.078 178.277 177.300 -0.168 0.000 1.153 413 P CA 1.491 64.499 63.100 -0.154 0.000 0.853 413 P CB -0.149 31.421 31.700 -0.217 0.000 0.788 414 Q N -0.847 118.832 119.800 -0.201 0.000 2.119 414 Q HA -0.106 4.235 4.340 0.002 0.000 0.201 414 Q C 2.217 178.147 176.000 -0.116 0.000 0.972 414 Q CA 1.503 57.214 55.803 -0.154 0.000 0.847 414 Q CB -0.678 27.971 28.738 -0.148 0.000 0.903 414 Q HN 0.168 nan 8.270 nan 0.000 0.433 415 A N 0.695 123.467 122.820 -0.080 0.000 1.933 415 A HA -0.188 4.133 4.320 0.002 0.000 0.218 415 A C 1.994 179.567 177.584 -0.019 0.000 1.175 415 A CA 1.046 53.063 52.037 -0.035 0.000 0.628 415 A CB -0.543 18.460 19.000 0.005 0.000 0.814 415 A HN 0.281 nan 8.150 nan 0.000 0.444 416 L N -0.049 121.161 121.223 -0.022 0.000 2.012 416 L HA -0.101 4.240 4.340 0.002 0.000 0.210 416 L C 2.598 179.482 176.870 0.023 0.000 1.073 416 L CA 2.179 57.035 54.840 0.026 0.000 0.748 416 L CB -1.196 40.873 42.059 0.017 0.000 0.891 416 L HN 0.370 nan 8.230 nan 0.000 0.431 417 G N -1.765 106.916 108.800 -0.197 0.000 2.402 417 G HA2 -0.197 3.765 3.960 0.002 0.000 0.216 417 G HA3 -0.197 3.765 3.960 0.002 0.000 0.216 417 G C 1.636 176.530 174.900 -0.010 0.000 1.162 417 G CA 0.809 45.752 45.100 -0.263 0.000 0.777 417 G HN 0.575 nan 8.290 nan 0.000 0.539 418 A N 0.341 123.138 122.820 -0.037 0.000 1.877 418 A HA -0.130 4.191 4.320 0.002 0.000 0.216 418 A C 2.327 179.921 177.584 0.018 0.000 1.186 418 A CA 2.322 54.351 52.037 -0.012 0.000 0.620 418 A CB -0.556 18.422 19.000 -0.037 0.000 0.822 418 A HN 0.399 nan 8.150 nan 0.000 0.443 419 Q N -0.277 119.539 119.800 0.026 0.000 2.124 419 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 419 Q C 2.009 178.048 176.000 0.064 0.000 0.977 419 Q CA 2.125 57.947 55.803 0.031 0.000 0.850 419 Q CB -0.578 28.180 28.738 0.033 0.000 0.901 419 Q HN 0.578 nan 8.270 nan 0.000 0.429 420 A N -1.109 121.793 122.820 0.137 0.000 1.969 420 A HA -0.117 4.204 4.320 0.002 0.000 0.218 420 A C 2.188 179.836 177.584 0.107 0.000 1.169 420 A CA 1.751 53.875 52.037 0.146 0.000 0.635 420 A CB -0.675 18.493 19.000 0.280 0.000 0.810 420 A HN 0.465 nan 8.150 nan 0.000 0.445 421 T N 0.044 114.669 114.554 0.119 0.000 2.896 421 T HA -0.000 4.351 4.350 0.002 0.000 0.263 421 T C 0.472 175.192 174.700 0.034 0.000 1.050 421 T CA 0.983 63.131 62.100 0.080 0.000 1.140 421 T CB -0.012 68.902 68.868 0.077 0.000 0.877 421 T HN 0.409 nan 8.240 nan 0.000 0.457 422 E N 1.303 121.515 120.200 0.020 0.000 3.167 422 E HA 0.180 4.532 4.350 0.002 0.000 0.212 422 E C -2.034 174.561 176.600 -0.009 0.000 1.143 422 E CA -1.792 54.606 56.400 -0.003 0.000 1.002 422 E CB 1.378 31.066 29.700 -0.020 0.000 1.315 422 E HN 0.277 nan 8.360 nan 0.000 0.422 423 P HA -0.131 nan 4.420 nan 0.000 0.221 423 P C 0.748 178.038 177.300 -0.017 0.000 1.145 423 P CA 1.049 64.146 63.100 -0.006 0.000 0.795 423 P CB 0.566 32.263 31.700 -0.005 0.000 0.775 424 E N -0.786 119.401 120.200 -0.023 0.000 2.474 424 E HA 0.033 4.384 4.350 0.002 0.000 0.194 424 E C 0.889 177.462 176.600 -0.044 0.000 1.041 424 E CA 0.083 56.466 56.400 -0.029 0.000 0.874 424 E CB 0.030 29.714 29.700 -0.025 0.000 0.914 424 E HN 0.211 nan 8.360 nan 0.000 0.498 425 R N 1.232 121.700 120.500 -0.053 0.000 2.486 425 R HA 0.133 4.474 4.340 0.002 0.000 0.286 425 R C -0.085 176.149 176.300 -0.110 0.000 0.999 425 R CA -0.352 55.699 56.100 -0.082 0.000 0.993 425 R CB 0.898 31.150 30.300 -0.080 0.000 1.084 425 R HN -0.115 nan 8.270 nan 0.000 0.487 426 Q N 2.510 122.214 119.800 -0.160 0.000 2.304 426 Q HA 0.305 4.646 4.340 0.002 0.000 0.260 426 Q C -1.252 174.589 176.000 -0.267 0.000 0.965 426 Q CA -0.347 55.326 55.803 -0.217 0.000 0.898 426 Q CB 0.952 29.506 28.738 -0.305 0.000 1.196 426 Q HN 0.389 nan 8.270 nan 0.000 0.402 427 V N 4.840 124.626 119.914 -0.213 0.000 2.487 427 V HA 0.382 4.503 4.120 0.002 0.000 0.298 427 V C -0.696 175.301 176.094 -0.161 0.000 1.028 427 V CA -0.766 61.415 62.300 -0.199 0.000 0.860 427 V CB 1.905 33.670 31.823 -0.098 0.000 0.991 427 V HN 0.595 nan 8.190 nan 0.000 0.427 428 V N 4.034 123.830 119.914 -0.196 0.000 2.378 428 V HA 0.706 4.827 4.120 0.002 0.000 0.288 428 V C 0.377 176.537 176.094 0.110 0.000 1.016 428 V CA -0.596 61.696 62.300 -0.014 0.000 0.840 428 V CB 1.691 33.522 31.823 0.014 0.000 0.994 428 V HN 0.960 nan 8.190 nan 0.000 0.431 429 A N 6.654 129.549 122.820 0.126 0.000 2.252 429 A HA 0.744 5.065 4.320 0.002 0.000 0.309 429 A C -0.057 177.630 177.584 0.171 0.000 1.285 429 A CA -0.425 51.686 52.037 0.122 0.000 0.900 429 A CB 0.185 19.239 19.000 0.090 0.000 1.157 429 A HN 0.848 nan 8.150 nan 0.000 0.536 430 M N 3.114 122.828 119.600 0.189 0.000 2.261 430 M HA 0.206 4.687 4.480 0.002 0.000 0.349 430 M C -0.914 175.451 176.300 0.109 0.000 1.305 430 M CA 0.037 55.480 55.300 0.238 0.000 1.240 430 M CB 0.101 32.820 32.600 0.198 0.000 1.394 430 M HN 0.630 nan 8.290 nan 0.000 0.438 431 C N 1.951 121.341 119.300 0.151 0.000 2.366 431 C HA 0.812 5.273 4.460 0.002 0.000 0.345 431 C C 1.155 176.189 174.990 0.073 0.000 1.209 431 C CA -0.900 58.152 59.018 0.057 0.000 2.050 431 C CB 1.136 28.890 27.740 0.022 0.000 2.359 431 C HN 0.958 nan 8.230 nan 0.000 0.527 432 G N 1.251 110.059 108.800 0.013 0.000 2.537 432 G HA2 0.333 4.294 3.960 0.002 0.000 0.273 432 G HA3 0.333 4.294 3.960 0.002 0.000 0.273 432 G C 0.653 175.547 174.900 -0.009 0.000 1.189 432 G CA -0.079 45.042 45.100 0.036 0.000 0.881 432 G HN 0.837 nan 8.290 nan 0.000 0.535 433 D N 0.062 120.469 120.400 0.013 0.000 2.149 433 D HA -0.077 4.565 4.640 0.002 0.000 0.201 433 D C 2.155 178.509 176.300 0.091 0.000 0.972 433 D CA 1.182 55.165 54.000 -0.027 0.000 0.835 433 D CB -0.802 40.122 40.800 0.206 0.000 0.966 433 D HN 0.472 nan 8.370 nan 0.000 0.476 434 G N 0.849 109.704 108.800 0.093 0.000 2.404 434 G HA2 -0.139 3.822 3.960 0.002 0.000 0.215 434 G HA3 -0.139 3.822 3.960 0.002 0.000 0.215 434 G C 1.760 176.680 174.900 0.033 0.000 1.174 434 G CA 1.061 46.209 45.100 0.079 0.000 0.780 434 G HN 0.466 nan 8.290 nan 0.000 0.537 435 G N 0.395 109.198 108.800 0.005 0.000 2.421 435 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 435 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 435 G C 1.651 176.529 174.900 -0.037 0.000 1.171 435 G CA 0.963 46.040 45.100 -0.038 0.000 0.775 435 G HN 0.333 nan 8.290 nan 0.000 0.543 436 F N 2.823 122.667 119.950 -0.177 0.000 2.095 436 F HA -0.165 4.363 4.527 0.002 0.000 0.298 436 F C 3.003 178.724 175.800 -0.132 0.000 1.104 436 F CA 2.108 59.977 58.000 -0.218 0.000 1.232 436 F CB -0.267 38.475 39.000 -0.429 0.000 0.987 436 F HN 0.260 nan 8.300 nan 0.000 0.475 437 S N -0.198 115.487 115.700 -0.026 0.000 2.461 437 S HA -0.199 4.272 4.470 0.002 0.000 0.228 437 S C 2.114 176.673 174.600 -0.068 0.000 1.005 437 S CA 0.827 59.023 58.200 -0.006 0.000 0.942 437 S CB -0.842 62.505 63.200 0.246 0.000 0.776 437 S HN 0.629 nan 8.310 nan 0.000 0.514 438 M N 0.646 120.204 119.600 -0.069 0.000 2.159 438 M HA 0.167 4.648 4.480 0.002 0.000 0.263 438 M C 0.568 176.794 176.300 -0.124 0.000 1.063 438 M CA 1.518 56.775 55.300 -0.072 0.000 1.110 438 M CB -0.049 32.514 32.600 -0.062 0.000 1.374 438 M HN 0.311 nan 8.290 nan 0.000 0.411 439 L N -0.090 121.024 121.223 -0.183 0.000 3.168 439 L HA 0.215 4.556 4.340 0.002 0.000 0.277 439 L C 1.229 177.960 176.870 -0.232 0.000 1.308 439 L CA -0.348 54.378 54.840 -0.192 0.000 0.976 439 L CB 0.199 42.145 42.059 -0.190 0.000 1.383 439 L HN 0.361 nan 8.230 nan 0.000 0.572 440 M N -0.102 119.331 119.600 -0.277 0.000 2.346 440 M HA -0.108 4.373 4.480 0.002 0.000 0.263 440 M C 1.987 178.199 176.300 -0.148 0.000 1.064 440 M CA 1.919 56.974 55.300 -0.410 0.000 1.083 440 M CB 0.017 32.438 32.600 -0.298 0.000 1.399 440 M HN 0.494 nan 8.290 nan 0.000 0.435 441 G N -0.382 108.392 108.800 -0.044 0.000 2.432 441 G HA2 -0.205 3.757 3.960 0.002 0.000 0.219 441 G HA3 -0.205 3.757 3.960 0.002 0.000 0.219 441 G C 1.087 176.027 174.900 0.067 0.000 1.135 441 G CA 0.905 46.030 45.100 0.042 0.000 0.767 441 G HN 0.473 nan 8.290 nan 0.000 0.550 442 D N -0.422 120.003 120.400 0.042 0.000 2.363 442 D HA -0.012 4.629 4.640 0.002 0.000 0.226 442 D C 1.633 178.000 176.300 0.112 0.000 1.020 442 D CA -0.168 53.873 54.000 0.069 0.000 0.892 442 D CB 0.025 40.859 40.800 0.058 0.000 0.900 442 D HN 0.254 nan 8.370 nan 0.000 0.531 443 F N 1.645 121.565 119.950 -0.051 0.000 2.161 443 F HA -0.160 4.368 4.527 0.002 0.000 0.300 443 F C 1.978 177.820 175.800 0.071 0.000 1.089 443 F CA 1.005 59.028 58.000 0.039 0.000 1.282 443 F CB -0.362 38.678 39.000 0.067 0.000 1.010 443 F HN -0.086 nan 8.300 nan 0.000 0.485 444 L N -0.923 120.307 121.223 0.011 0.000 2.265 444 L HA -0.209 4.132 4.340 0.002 0.000 0.215 444 L C 2.394 179.227 176.870 -0.062 0.000 1.117 444 L CA 1.125 55.926 54.840 -0.064 0.000 0.782 444 L CB -0.854 41.219 42.059 0.024 0.000 0.914 444 L HN 0.056 nan 8.230 nan 0.000 0.441 445 S N -0.617 115.077 115.700 -0.010 0.000 2.406 445 S HA -0.105 4.366 4.470 0.002 0.000 0.228 445 S C 2.067 176.660 174.600 -0.011 0.000 1.020 445 S CA 0.757 58.968 58.200 0.018 0.000 0.965 445 S CB -0.026 63.219 63.200 0.075 0.000 0.798 445 S HN 0.169 nan 8.310 nan 0.000 0.488 446 V N 1.466 121.344 119.914 -0.061 0.000 2.332 446 V HA -0.159 3.962 4.120 0.002 0.000 0.248 446 V C 2.248 178.276 176.094 -0.109 0.000 1.055 446 V CA 1.529 63.782 62.300 -0.079 0.000 1.038 446 V CB -0.704 31.040 31.823 -0.132 0.000 0.651 446 V HN 0.343 nan 8.190 nan 0.000 0.450 447 V N -0.601 119.211 119.914 -0.171 0.000 2.283 447 V HA -0.295 3.826 4.120 0.002 0.000 0.243 447 V C 2.376 178.434 176.094 -0.059 0.000 1.039 447 V CA 2.270 64.498 62.300 -0.120 0.000 1.016 447 V CB -0.680 31.061 31.823 -0.137 0.000 0.650 447 V HN 0.567 nan 8.190 nan 0.000 0.449 448 Q N -0.608 119.166 119.800 -0.044 0.000 2.135 448 Q HA -0.219 4.122 4.340 0.002 0.000 0.204 448 Q C 2.058 178.051 176.000 -0.012 0.000 0.981 448 Q CA 1.971 57.764 55.803 -0.016 0.000 0.856 448 Q CB -0.088 28.651 28.738 0.002 0.000 0.902 448 Q HN 0.581 nan 8.270 nan 0.000 0.425 449 M N -0.147 119.447 119.600 -0.010 0.000 2.502 449 M HA 0.065 4.546 4.480 0.002 0.000 0.243 449 M C -0.394 175.900 176.300 -0.010 0.000 1.130 449 M CA 0.348 55.642 55.300 -0.010 0.000 1.055 449 M CB 0.651 33.255 32.600 0.008 0.000 1.457 449 M HN -0.028 nan 8.290 nan 0.000 0.488 450 K N 1.348 121.739 120.400 -0.015 0.000 3.150 450 K HA -0.161 4.160 4.320 0.002 0.000 0.267 450 K C -1.085 175.513 176.600 -0.003 0.000 1.028 450 K CA 0.512 56.791 56.287 -0.013 0.000 0.753 450 K CB -2.501 29.991 32.500 -0.012 0.000 1.288 450 K HN 0.413 nan 8.250 nan 0.000 0.473 451 L N 1.762 122.988 121.223 0.005 0.000 2.265 451 L HA 0.248 4.589 4.340 0.002 0.000 0.289 451 L C -1.349 175.532 176.870 0.019 0.000 1.033 451 L CA -2.022 52.830 54.840 0.020 0.000 0.814 451 L CB 0.906 42.992 42.059 0.046 0.000 1.203 451 L HN -0.087 nan 8.230 nan 0.000 0.423 452 P HA 0.026 nan 4.420 nan 0.000 0.238 452 P C 0.098 177.419 177.300 0.034 0.000 1.714 452 P CA -0.011 63.103 63.100 0.022 0.000 0.908 452 P CB -0.095 31.613 31.700 0.013 0.000 1.893 453 V N 2.433 122.376 119.914 0.048 0.000 2.655 453 V HA -0.012 4.109 4.120 0.002 0.000 0.300 453 V C 1.094 177.247 176.094 0.099 0.000 1.044 453 V CA 0.398 62.736 62.300 0.063 0.000 1.095 453 V CB 0.225 32.100 31.823 0.087 0.000 0.952 453 V HN 0.188 nan 8.190 nan 0.000 0.485 454 K N 6.136 126.597 120.400 0.102 0.000 2.268 454 K HA 0.492 4.813 4.320 0.002 0.000 0.276 454 K C -0.651 176.047 176.600 0.164 0.000 1.080 454 K CA -0.122 56.268 56.287 0.172 0.000 0.910 454 K CB 1.093 33.769 32.500 0.294 0.000 1.163 454 K HN 0.476 nan 8.250 nan 0.000 0.465 455 I N 2.751 123.402 120.570 0.136 0.000 2.315 455 I HA 0.150 4.321 4.170 0.002 0.000 0.291 455 I C -0.211 175.916 176.117 0.017 0.000 1.006 455 I CA -0.943 60.405 61.300 0.080 0.000 1.265 455 I CB 1.358 39.388 38.000 0.050 0.000 1.387 455 I HN 0.065 nan 8.210 nan 0.000 0.475 456 V N 7.663 127.608 119.914 0.052 0.000 2.350 456 V HA 0.275 4.396 4.120 0.002 0.000 0.285 456 V C 0.017 176.114 176.094 0.004 0.000 1.014 456 V CA -0.706 61.599 62.300 0.008 0.000 0.831 456 V CB 1.634 33.508 31.823 0.084 0.000 1.000 456 V HN 0.364 nan 8.190 nan 0.000 0.433 457 V N 5.620 125.445 119.914 -0.150 0.000 2.406 457 V HA 0.350 4.472 4.120 0.002 0.000 0.272 457 V C -0.120 175.946 176.094 -0.046 0.000 1.043 457 V CA -0.318 61.892 62.300 -0.150 0.000 0.915 457 V CB 0.978 32.537 31.823 -0.440 0.000 0.988 457 V HN 0.671 nan 8.190 nan 0.000 0.466 458 F N 4.091 124.014 119.950 -0.044 0.000 2.566 458 F HA 0.243 4.771 4.527 0.002 0.000 0.349 458 F C 1.050 176.874 175.800 0.039 0.000 1.245 458 F CA -0.371 57.650 58.000 0.034 0.000 1.169 458 F CB -0.205 38.871 39.000 0.126 0.000 1.470 458 F HN 0.441 nan 8.300 nan 0.000 0.634 459 N N 3.235 122.001 118.700 0.109 0.000 2.663 459 N HA -0.021 4.720 4.740 0.002 0.000 0.250 459 N C 0.385 175.978 175.510 0.139 0.000 1.129 459 N CA -0.064 53.072 53.050 0.143 0.000 0.995 459 N CB -0.110 38.469 38.487 0.152 0.000 1.324 459 N HN 0.415 nan 8.380 nan 0.000 0.512 460 N N 0.491 119.292 118.700 0.168 0.000 2.235 460 N HA -0.046 4.695 4.740 0.002 0.000 0.209 460 N C -0.220 175.362 175.510 0.120 0.000 1.122 460 N CA -0.075 53.061 53.050 0.144 0.000 0.845 460 N CB -0.418 38.178 38.487 0.181 0.000 1.004 460 N HN 0.211 nan 8.380 nan 0.000 0.499 461 S N -2.180 113.601 115.700 0.135 0.000 3.462 461 S HA -0.199 4.272 4.470 0.002 0.000 0.370 461 S C -0.017 174.644 174.600 0.102 0.000 1.028 461 S CA 0.662 58.932 58.200 0.116 0.000 1.119 461 S CB -2.509 60.726 63.200 0.058 0.000 0.906 461 S HN 0.505 nan 8.310 nan 0.000 0.471 462 V N -0.222 119.763 119.914 0.118 0.000 3.242 462 V HA 0.485 4.606 4.120 0.002 0.000 0.298 462 V C -0.734 175.425 176.094 0.108 0.000 1.352 462 V CA -1.258 61.103 62.300 0.101 0.000 1.052 462 V CB 2.063 33.939 31.823 0.089 0.000 1.101 462 V HN 0.405 nan 8.190 nan 0.000 0.446 463 L N 4.305 125.583 121.223 0.090 0.000 2.423 463 L HA 0.343 4.684 4.340 0.002 0.000 0.249 463 L C 1.671 178.597 176.870 0.094 0.000 1.276 463 L CA 0.579 55.472 54.840 0.087 0.000 1.199 463 L CB 0.290 42.391 42.059 0.070 0.000 1.407 463 L HN 0.917 nan 8.230 nan 0.000 0.410 464 G N 0.325 109.195 108.800 0.117 0.000 2.448 464 G HA2 -0.261 3.701 3.960 0.002 0.000 0.218 464 G HA3 -0.261 3.701 3.960 0.002 0.000 0.218 464 G C 1.274 176.242 174.900 0.113 0.000 1.135 464 G CA 0.215 45.386 45.100 0.118 0.000 0.784 464 G HN 0.459 nan 8.290 nan 0.000 0.543 465 F N 1.003 120.940 119.950 -0.021 0.000 2.206 465 F HA 0.390 4.919 4.527 0.003 0.000 0.298 465 F C 1.104 176.882 175.800 -0.035 0.000 1.090 465 F CA 1.187 59.154 58.000 -0.054 0.000 1.323 465 F CB 0.249 39.197 39.000 -0.087 0.000 1.028 465 F HN 0.283 nan 8.300 nan 0.000 0.492 479 G N -0.339 108.474 108.800 0.021 0.000 3.581 479 G HA2 0.302 4.264 3.960 0.002 0.000 0.255 479 G HA3 0.302 4.264 3.960 0.002 0.000 0.255 479 G C 0.586 175.506 174.900 0.033 0.000 1.121 479 G CA 0.696 45.813 45.100 0.028 0.000 1.739 479 G HN 0.363 nan 8.290 nan 0.000 0.646 480 T N -3.071 111.504 114.554 0.034 0.000 3.022 480 T HA 0.203 4.554 4.350 0.002 0.000 0.250 480 T C 0.522 175.253 174.700 0.051 0.000 1.060 480 T CA -0.179 61.946 62.100 0.041 0.000 1.013 480 T CB 0.360 69.247 68.868 0.033 0.000 0.982 480 T HN 0.371 nan 8.240 nan 0.000 0.508 481 E N 1.855 122.084 120.200 0.049 0.000 2.167 481 E HA 0.449 4.800 4.350 0.002 0.000 0.284 481 E C -0.881 175.762 176.600 0.071 0.000 1.016 481 E CA -0.391 56.042 56.400 0.055 0.000 0.817 481 E CB 1.471 31.197 29.700 0.043 0.000 1.080 481 E HN 0.417 nan 8.360 nan 0.000 0.397 482 L N 3.140 124.414 121.223 0.085 0.000 2.272 482 L HA 0.249 4.590 4.340 0.002 0.000 0.289 482 L C 0.335 177.273 176.870 0.113 0.000 1.032 482 L CA -0.924 53.984 54.840 0.114 0.000 0.810 482 L CB 0.586 42.729 42.059 0.141 0.000 1.205 482 L HN 0.615 nan 8.230 nan 0.000 0.422 483 H N 1.972 121.060 119.070 0.030 0.000 3.193 483 H HA -0.149 4.409 4.556 0.002 0.000 0.306 483 H C -0.138 175.187 175.328 -0.005 0.000 0.960 483 H CA 0.162 56.215 56.048 0.009 0.000 1.375 483 H CB 0.486 30.247 29.762 -0.001 0.000 1.321 483 H HN 0.658 nan 8.280 nan 0.000 0.578 484 D N 3.494 123.635 120.400 -0.432 0.000 2.383 484 D HA 0.100 4.741 4.640 0.002 0.000 0.252 484 D C -0.866 175.334 176.300 -0.166 0.000 1.166 484 D CA 0.020 53.879 54.000 -0.234 0.000 0.879 484 D CB 0.610 41.279 40.800 -0.219 0.000 1.164 484 D HN 0.514 nan 8.370 nan 0.000 0.462 485 T N 3.888 118.351 114.554 -0.151 0.000 2.861 485 T HA 0.290 4.641 4.350 0.002 0.000 0.287 485 T C -0.468 173.986 174.700 -0.410 0.000 1.003 485 T CA -0.954 60.962 62.100 -0.308 0.000 0.977 485 T CB 1.134 69.655 68.868 -0.578 0.000 0.996 485 T HN 0.368 nan 8.240 nan 0.000 0.448 486 N N 2.221 120.714 118.700 -0.344 0.000 2.589 486 N HA 0.221 4.962 4.740 0.002 0.000 0.232 486 N C 0.061 175.410 175.510 -0.268 0.000 1.015 486 N CA -0.613 52.299 53.050 -0.230 0.000 0.931 486 N CB 0.085 38.507 38.487 -0.109 0.000 1.150 486 N HN 0.440 nan 8.380 nan 0.000 0.512 487 F N 1.801 121.716 119.950 -0.058 0.000 2.325 487 F HA 0.065 4.593 4.527 0.002 0.000 0.299 487 F C 2.279 178.008 175.800 -0.119 0.000 1.090 487 F CA 0.673 58.606 58.000 -0.112 0.000 1.392 487 F CB -0.241 38.606 39.000 -0.254 0.000 1.053 487 F HN 0.580 nan 8.300 nan 0.000 0.521 488 A N 0.153 123.008 122.820 0.058 0.000 1.902 488 A HA -0.180 4.141 4.320 0.002 0.000 0.217 488 A C 2.401 180.011 177.584 0.043 0.000 1.181 488 A CA 1.373 53.428 52.037 0.030 0.000 0.623 488 A CB -0.624 18.379 19.000 0.005 0.000 0.818 488 A HN 0.239 nan 8.150 nan 0.000 0.443 489 R N -0.649 119.863 120.500 0.020 0.000 2.081 489 R HA -0.069 4.273 4.340 0.002 0.000 0.235 489 R C 1.992 178.327 176.300 0.060 0.000 1.131 489 R CA 1.571 57.686 56.100 0.025 0.000 0.960 489 R CB -0.404 29.893 30.300 -0.005 0.000 0.856 489 R HN 0.617 nan 8.270 nan 0.000 0.436 490 I N 0.225 120.836 120.570 0.067 0.000 2.252 490 I HA -0.253 3.918 4.170 0.002 0.000 0.245 490 I C 2.555 178.807 176.117 0.225 0.000 1.102 490 I CA 1.167 62.543 61.300 0.128 0.000 1.385 490 I CB -0.351 37.735 38.000 0.144 0.000 1.064 490 I HN 0.185 nan 8.210 nan 0.000 0.414 491 A N 0.508 123.466 122.820 0.230 0.000 1.865 491 A HA -0.234 4.087 4.320 0.002 0.000 0.217 491 A C 2.246 179.998 177.584 0.281 0.000 1.191 491 A CA 1.682 53.962 52.037 0.406 0.000 0.623 491 A CB -0.554 18.632 19.000 0.311 0.000 0.826 491 A HN 0.363 nan 8.150 nan 0.000 0.444 492 E N -0.213 120.086 120.200 0.164 0.000 2.085 492 E HA -0.191 4.160 4.350 0.002 0.000 0.194 492 E C 2.279 178.942 176.600 0.106 0.000 0.994 492 E CA 1.293 57.759 56.400 0.110 0.000 0.801 492 E CB -0.516 29.226 29.700 0.070 0.000 0.743 492 E HN 0.606 nan 8.360 nan 0.000 0.453 493 A N 0.395 123.285 122.820 0.116 0.000 2.067 493 A HA -0.135 4.187 4.320 0.002 0.000 0.219 493 A C 2.320 179.971 177.584 0.112 0.000 1.158 493 A CA 0.942 53.038 52.037 0.099 0.000 0.661 493 A CB -0.431 18.625 19.000 0.093 0.000 0.801 493 A HN 0.307 nan 8.150 nan 0.000 0.452 494 C N -1.329 118.069 119.300 0.163 0.000 2.626 494 C HA 0.446 4.907 4.460 0.002 0.000 0.266 494 C C 1.961 176.988 174.990 0.063 0.000 1.317 494 C CA 0.230 59.330 59.018 0.136 0.000 1.716 494 C CB -1.065 26.813 27.740 0.230 0.000 1.819 494 C HN 1.030 nan 8.230 nan 0.000 0.578 495 G N 0.943 109.785 108.800 0.071 0.000 2.141 495 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 495 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 495 G C -0.125 174.792 174.900 0.029 0.000 0.982 495 G CA -0.080 45.043 45.100 0.038 0.000 0.662 495 G HN 0.532 nan 8.290 nan 0.000 0.527 496 I N 1.436 122.045 120.570 0.064 0.000 2.460 496 I HA 0.344 4.515 4.170 0.002 0.000 0.298 496 I C 0.922 177.107 176.117 0.114 0.000 0.989 496 I CA -0.817 60.529 61.300 0.076 0.000 1.173 496 I CB 1.630 39.689 38.000 0.098 0.000 1.338 496 I HN 0.014 nan 8.210 nan 0.000 0.456 497 T N 4.278 118.881 114.554 0.082 0.000 2.871 497 T HA 0.234 4.585 4.350 0.002 0.000 0.296 497 T C 0.297 175.047 174.700 0.082 0.000 0.998 497 T CA -0.221 61.919 62.100 0.066 0.000 1.162 497 T CB 0.212 69.104 68.868 0.040 0.000 0.947 497 T HN 0.813 nan 8.240 nan 0.000 0.536 498 G N 2.519 111.356 108.800 0.062 0.000 2.470 498 G HA2 0.654 4.615 3.960 0.002 0.000 0.320 498 G HA3 0.654 4.615 3.960 0.002 0.000 0.320 498 G C -0.772 174.132 174.900 0.006 0.000 1.245 498 G CA -0.754 44.373 45.100 0.045 0.000 0.935 498 G HN 0.747 nan 8.290 nan 0.000 0.476 499 I N 1.633 122.191 120.570 -0.020 0.000 2.389 499 I HA 0.373 4.544 4.170 0.002 0.000 0.288 499 I C -0.046 176.040 176.117 -0.051 0.000 0.999 499 I CA -0.997 60.277 61.300 -0.043 0.000 1.129 499 I CB 2.130 40.089 38.000 -0.069 0.000 1.288 499 I HN 0.333 nan 8.210 nan 0.000 0.444 500 R N 5.914 126.388 120.500 -0.043 0.000 2.229 500 R HA 0.575 4.916 4.340 0.002 0.000 0.328 500 R C -1.569 174.697 176.300 -0.057 0.000 1.009 500 R CA -0.285 55.789 56.100 -0.044 0.000 0.864 500 R CB 1.012 31.293 30.300 -0.032 0.000 1.085 500 R HN 0.448 nan 8.270 nan 0.000 0.453 501 V N 5.571 125.444 119.914 -0.069 0.000 2.409 501 V HA 0.333 4.454 4.120 0.002 0.000 0.291 501 V C 0.245 176.297 176.094 -0.071 0.000 1.020 501 V CA -0.409 61.845 62.300 -0.078 0.000 0.848 501 V CB 1.530 33.290 31.823 -0.104 0.000 0.990 501 V HN 0.962 nan 8.190 nan 0.000 0.430 502 E N 2.317 122.480 120.200 -0.062 0.000 2.508 502 E HA 0.224 4.575 4.350 0.002 0.000 0.217 502 E C -0.062 176.499 176.600 -0.064 0.000 0.896 502 E CA -0.070 56.294 56.400 -0.059 0.000 1.118 502 E CB 1.021 30.691 29.700 -0.050 0.000 1.133 502 E HN 0.556 nan 8.360 nan 0.000 0.526 503 K N 0.464 120.828 120.400 -0.060 0.000 2.221 503 K HA 0.475 4.796 4.320 0.002 0.000 0.258 503 K C 0.431 177.003 176.600 -0.048 0.000 0.944 503 K CA -0.201 56.049 56.287 -0.061 0.000 0.823 503 K CB 1.794 34.262 32.500 -0.055 0.000 1.113 503 K HN -0.078 nan 8.250 nan 0.000 0.431 504 A N 1.568 124.351 122.820 -0.062 0.000 1.978 504 A HA -0.192 4.129 4.320 0.002 0.000 0.220 504 A C 1.992 179.608 177.584 0.053 0.000 1.170 504 A CA 2.272 54.303 52.037 -0.010 0.000 0.636 504 A CB -0.660 18.238 19.000 -0.170 0.000 0.810 504 A HN 0.796 nan 8.150 nan 0.000 0.448 505 S N -0.251 115.442 115.700 -0.011 0.000 2.474 505 S HA -0.114 4.357 4.470 0.002 0.000 0.235 505 S C 1.335 175.939 174.600 0.007 0.000 0.997 505 S CA 1.217 59.420 58.200 0.004 0.000 0.949 505 S CB -0.345 62.841 63.200 -0.024 0.000 0.766 505 S HN 0.710 nan 8.310 nan 0.000 0.517 506 E N 0.652 120.845 120.200 -0.011 0.000 2.442 506 E HA 0.096 4.447 4.350 0.002 0.000 0.195 506 E C 1.692 178.258 176.600 -0.055 0.000 1.030 506 E CA 0.263 56.639 56.400 -0.039 0.000 0.869 506 E CB -0.054 29.614 29.700 -0.052 0.000 0.857 506 E HN 0.366 nan 8.360 nan 0.000 0.505 507 V N 1.928 121.830 119.914 -0.019 0.000 2.261 507 V HA -0.273 3.848 4.120 0.002 0.000 0.246 507 V C 1.662 177.685 176.094 -0.120 0.000 1.047 507 V CA 2.073 64.331 62.300 -0.069 0.000 1.015 507 V CB -0.345 31.453 31.823 -0.041 0.000 0.642 507 V HN 0.205 nan 8.190 nan 0.000 0.446 508 D N 0.002 120.373 120.400 -0.049 0.000 2.092 508 D HA -0.219 4.422 4.640 0.002 0.000 0.193 508 D C 2.158 178.238 176.300 -0.367 0.000 0.994 508 D CA 1.870 55.800 54.000 -0.116 0.000 0.828 508 D CB -0.311 40.539 40.800 0.083 0.000 0.963 508 D HN 0.739 nan 8.370 nan 0.000 0.450 509 E N 0.834 120.897 120.200 -0.229 0.000 2.150 509 E HA -0.059 4.292 4.350 0.002 0.000 0.193 509 E C 1.835 178.277 176.600 -0.265 0.000 0.985 509 E CA 1.474 57.729 56.400 -0.241 0.000 0.814 509 E CB -0.289 29.326 29.700 -0.140 0.000 0.752 509 E HN 0.156 nan 8.360 nan 0.000 0.466 510 A N 1.118 123.795 122.820 -0.238 0.000 1.898 510 A HA -0.056 4.266 4.320 0.002 0.000 0.216 510 A C 2.307 179.677 177.584 -0.356 0.000 1.181 510 A CA 1.408 53.303 52.037 -0.238 0.000 0.620 510 A CB -0.706 18.181 19.000 -0.188 0.000 0.819 510 A HN 0.340 nan 8.150 nan 0.000 0.442 511 L N -0.983 119.962 121.223 -0.465 0.000 2.056 511 L HA -0.231 4.110 4.340 0.002 0.000 0.207 511 L C 2.903 179.222 176.870 -0.919 0.000 1.078 511 L CA 1.495 55.875 54.840 -0.766 0.000 0.749 511 L CB -0.649 41.047 42.059 -0.604 0.000 0.901 511 L HN 0.476 nan 8.230 nan 0.000 0.433 512 Q N -0.463 118.919 119.800 -0.696 0.000 2.084 512 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 512 Q C 2.383 178.218 176.000 -0.274 0.000 0.978 512 Q CA 1.365 56.878 55.803 -0.482 0.000 0.844 512 Q CB -0.126 28.312 28.738 -0.500 0.000 0.898 512 Q HN 0.353 nan 8.270 nan 0.000 0.426 513 R N 0.178 120.522 120.500 -0.261 0.000 2.073 513 R HA -0.136 4.205 4.340 0.002 0.000 0.234 513 R C 2.236 178.463 176.300 -0.122 0.000 1.134 513 R CA 1.213 57.222 56.100 -0.152 0.000 0.952 513 R CB -0.274 29.946 30.300 -0.133 0.000 0.850 513 R HN 0.244 nan 8.270 nan 0.000 0.433 514 A N 0.584 123.282 122.820 -0.205 0.000 1.908 514 A HA -0.179 4.143 4.320 0.002 0.000 0.218 514 A C 1.872 179.506 177.584 0.085 0.000 1.181 514 A CA 1.380 53.351 52.037 -0.110 0.000 0.627 514 A CB -0.640 18.233 19.000 -0.211 0.000 0.818 514 A HN 0.304 nan 8.150 nan 0.000 0.445 515 F N 0.734 120.662 119.950 -0.037 0.000 2.259 515 F HA -0.032 4.496 4.527 0.002 0.000 0.298 515 F C 2.672 178.457 175.800 -0.025 0.000 1.088 515 F CA 0.834 58.820 58.000 -0.023 0.000 1.358 515 F CB -1.073 37.920 39.000 -0.011 0.000 1.040 515 F HN 0.157 nan 8.300 nan 0.000 0.505 516 S N -0.124 115.658 115.700 0.137 0.000 2.414 516 S HA 0.051 4.522 4.470 0.002 0.000 0.227 516 S C 1.032 175.659 174.600 0.046 0.000 1.022 516 S CA 0.046 58.286 58.200 0.067 0.000 0.958 516 S CB -0.298 62.916 63.200 0.024 0.000 0.797 516 S HN 0.090 nan 8.310 nan 0.000 0.493 517 I N 3.043 123.638 120.570 0.041 0.000 2.752 517 I HA -0.070 4.101 4.170 0.002 0.000 0.289 517 I C 0.392 176.529 176.117 0.034 0.000 1.197 517 I CA 0.077 61.394 61.300 0.029 0.000 1.432 517 I CB 0.281 38.295 38.000 0.024 0.000 1.359 517 I HN 0.010 nan 8.210 nan 0.000 0.571 518 D N 6.050 126.463 120.400 0.021 0.000 2.688 518 D HA 0.383 5.024 4.640 0.002 0.000 0.228 518 D C 0.111 176.421 176.300 0.016 0.000 1.116 518 D CA 0.445 54.455 54.000 0.017 0.000 1.023 518 D CB -0.269 40.537 40.800 0.010 0.000 1.100 518 D HN 0.715 nan 8.370 nan 0.000 0.487 519 G N 1.368 110.183 108.800 0.024 0.000 2.315 519 G HA2 0.213 4.174 3.960 0.002 0.000 0.294 519 G HA3 0.213 4.174 3.960 0.002 0.000 0.294 519 G C -3.157 171.765 174.900 0.037 0.000 1.300 519 G CA -0.995 44.118 45.100 0.022 0.000 0.843 519 G HN 0.026 nan 8.290 nan 0.000 0.527 520 P HA 0.568 nan 4.420 nan 0.000 0.274 520 P C -0.678 176.672 177.300 0.084 0.000 1.231 520 P CA -0.323 62.812 63.100 0.059 0.000 0.790 520 P CB 1.838 33.557 31.700 0.031 0.000 0.951 521 V N 2.895 122.880 119.914 0.118 0.000 2.932 521 V HA 0.365 4.486 4.120 0.002 0.000 0.307 521 V C -0.261 175.910 176.094 0.129 0.000 1.147 521 V CA -0.754 61.612 62.300 0.111 0.000 0.951 521 V CB 2.274 34.140 31.823 0.072 0.000 1.031 521 V HN 0.454 nan 8.190 nan 0.000 0.426 522 L N 4.477 125.768 121.223 0.113 0.000 2.305 522 L HA 0.751 5.092 4.340 0.002 0.000 0.284 522 L C -1.001 175.844 176.870 -0.042 0.000 1.013 522 L CA -0.450 54.402 54.840 0.020 0.000 0.819 522 L CB 1.616 43.657 42.059 -0.031 0.000 1.227 522 L HN 0.523 nan 8.230 nan 0.000 0.417 523 V N 3.712 123.578 119.914 -0.081 0.000 2.328 523 V HA 0.267 4.388 4.120 0.002 0.000 0.278 523 V C -0.518 175.493 176.094 -0.137 0.000 1.021 523 V CA -0.526 61.710 62.300 -0.106 0.000 0.838 523 V CB 1.261 33.007 31.823 -0.129 0.000 0.999 523 V HN 0.652 nan 8.190 nan 0.000 0.447 524 D N 4.791 125.127 120.400 -0.107 0.000 2.443 524 D HA 0.341 4.982 4.640 0.002 0.000 0.221 524 D C -0.534 175.716 176.300 -0.083 0.000 1.097 524 D CA -0.089 53.864 54.000 -0.078 0.000 0.865 524 D CB 1.353 42.158 40.800 0.009 0.000 1.034 524 D HN 0.281 nan 8.370 nan 0.000 0.511 525 V N 4.524 124.358 119.914 -0.133 0.000 2.347 525 V HA 0.225 4.346 4.120 0.002 0.000 0.280 525 V C 0.482 176.513 176.094 -0.105 0.000 1.021 525 V CA -1.023 61.183 62.300 -0.156 0.000 0.847 525 V CB 1.534 33.190 31.823 -0.278 0.000 0.990 525 V HN 0.289 nan 8.190 nan 0.000 0.444 526 V N 6.840 126.716 119.914 -0.064 0.000 2.446 526 V HA 0.201 4.322 4.120 0.002 0.000 0.276 526 V C 0.329 176.397 176.094 -0.043 0.000 1.030 526 V CA 0.125 62.407 62.300 -0.030 0.000 1.033 526 V CB 1.005 32.812 31.823 -0.027 0.000 0.993 526 V HN 0.760 nan 8.190 nan 0.000 0.477 527 V N 3.028 122.939 119.914 -0.006 0.000 2.919 527 V HA 1.000 5.122 4.120 0.002 0.000 0.316 527 V C 0.291 176.415 176.094 0.048 0.000 1.077 527 V CA -0.830 61.473 62.300 0.004 0.000 0.977 527 V CB 1.668 33.515 31.823 0.040 0.000 1.039 527 V HN 0.887 nan 8.190 nan 0.000 0.441 528 A N 2.884 125.730 122.820 0.043 0.000 2.313 528 A HA 0.548 4.869 4.320 0.002 0.000 0.261 528 A C 0.412 178.077 177.584 0.134 0.000 1.090 528 A CA -0.623 51.457 52.037 0.071 0.000 0.807 528 A CB 0.133 19.175 19.000 0.071 0.000 1.055 528 A HN 0.886 nan 8.150 nan 0.000 0.492 529 K N 1.675 122.150 120.400 0.126 0.000 2.298 529 K HA 0.331 4.652 4.320 0.002 0.000 0.280 529 K C -0.442 176.260 176.600 0.170 0.000 1.032 529 K CA -0.005 56.374 56.287 0.153 0.000 0.958 529 K CB 0.650 33.215 32.500 0.108 0.000 0.978 529 K HN 0.627 nan 8.250 nan 0.000 0.472 530 E N 1.862 122.203 120.200 0.234 0.000 2.277 530 E HA 0.236 4.587 4.350 0.002 0.000 0.266 530 E C -0.393 176.333 176.600 0.209 0.000 0.901 530 E CA -0.695 55.846 56.400 0.235 0.000 0.782 530 E CB 1.991 31.900 29.700 0.349 0.000 1.228 530 E HN 0.403 nan 8.360 nan 0.000 0.424 531 E N 0.988 121.278 120.200 0.151 0.000 2.374 531 E HA 0.044 4.395 4.350 0.002 0.000 0.260 531 E C 0.646 177.340 176.600 0.156 0.000 1.101 531 E CA -0.371 56.095 56.400 0.110 0.000 0.907 531 E CB 1.107 30.844 29.700 0.061 0.000 1.014 531 E HN 0.153 nan 8.360 nan 0.000 0.427 532 L N 2.108 123.377 121.223 0.077 0.000 2.071 532 L HA 0.125 4.466 4.340 0.002 0.000 0.201 532 L C 0.792 177.701 176.870 0.065 0.000 1.076 532 L CA 1.482 56.358 54.840 0.061 0.000 0.755 532 L CB -0.906 41.136 42.059 -0.029 0.000 0.915 532 L HN 0.630 nan 8.230 nan 0.000 0.445 533 A N 0.353 123.188 122.820 0.025 0.000 2.521 533 A HA 0.254 4.575 4.320 0.002 0.000 0.237 533 A C 0.117 177.728 177.584 0.045 0.000 1.087 533 A CA 0.425 52.473 52.037 0.018 0.000 0.777 533 A CB -0.273 18.724 19.000 -0.005 0.000 1.035 533 A HN 0.349 nan 8.150 nan 0.000 0.510 534 I N 2.013 122.606 120.570 0.038 0.000 2.571 534 I HA 0.520 4.692 4.170 0.002 0.000 0.289 534 I C -2.462 173.672 176.117 0.028 0.000 1.115 534 I CA -1.733 59.590 61.300 0.039 0.000 1.045 534 I CB 1.609 39.638 38.000 0.047 0.000 1.238 534 I HN 0.674 nan 8.210 nan 0.000 0.424 535 P HA 0.000 nan 4.420 nan 0.000 0.216 535 P CA 0.000 63.111 63.100 0.018 0.000 0.800 535 P CB 0.000 31.705 31.700 0.009 0.000 0.726