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 3akl_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXX DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRAXXXXE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 T N -0.537 113.962 114.554 -0.091 0.000 2.861 3 T HA 0.785 5.058 4.350 -0.129 0.000 0.287 3 T C 0.214 174.886 174.700 -0.046 0.000 1.003 3 T CA -0.634 61.399 62.100 -0.112 0.000 0.977 3 T CB 1.064 69.844 68.868 -0.147 0.000 0.996 3 T HN 0.194 nan 8.240 nan 0.000 0.448 4 I N 2.018 122.534 120.570 -0.090 0.000 2.938 4 I HA 0.323 4.416 4.170 -0.129 0.000 0.285 4 I C 0.191 176.123 176.117 -0.310 0.000 1.182 4 I CA 0.217 61.352 61.300 -0.274 0.000 1.388 4 I CB 0.438 38.099 38.000 -0.564 0.000 1.390 4 I HN 0.733 nan 8.210 nan 0.000 0.600 5 D N 2.762 122.899 120.400 -0.438 0.000 2.736 5 D HA 0.303 4.866 4.640 -0.129 0.000 0.243 5 D C -0.306 175.769 176.300 -0.374 0.000 1.304 5 D CA -0.391 53.419 54.000 -0.317 0.000 0.934 5 D CB 0.870 41.612 40.800 -0.097 0.000 1.382 5 D HN 0.255 nan 8.370 nan 0.000 0.571 6 F N 1.114 121.037 119.950 -0.044 0.000 2.749 6 F HA 0.086 4.536 4.527 -0.130 0.000 0.300 6 F C 2.338 178.148 175.800 0.017 0.000 1.103 6 F CA -0.023 58.008 58.000 0.052 0.000 1.342 6 F CB 0.216 39.276 39.000 0.100 0.000 1.098 6 F HN 0.323 nan 8.300 nan 0.000 0.586 7 T N 0.369 114.760 114.554 -0.272 0.000 2.721 7 T HA -0.261 4.012 4.350 -0.129 0.000 0.268 7 T C 1.432 175.710 174.700 -0.703 0.000 1.038 7 T CA 1.849 63.374 62.100 -0.959 0.000 1.145 7 T CB -0.505 67.694 68.868 -1.115 0.000 0.858 7 T HN 0.263 nan 8.240 nan 0.000 0.459 8 F N 0.089 120.033 119.950 -0.009 0.000 2.731 8 F HA 0.270 4.720 4.527 -0.129 0.000 0.298 8 F C 1.401 177.287 175.800 0.143 0.000 1.106 8 F CA -1.033 56.998 58.000 0.052 0.000 1.329 8 F CB -0.181 38.833 39.000 0.024 0.000 1.100 8 F HN 0.029 nan 8.300 nan 0.000 0.592 9 C N 1.647 121.155 119.300 0.345 0.000 2.665 9 C HA -0.017 4.365 4.460 -0.129 0.000 0.416 9 C C 1.083 176.284 174.990 0.353 0.000 1.305 9 C CA -0.770 58.467 59.018 0.364 0.000 1.903 9 C CB -0.357 27.646 27.740 0.439 0.000 2.704 9 C HN 0.401 nan 8.230 nan 0.000 0.629 10 E N 2.238 122.648 120.200 0.349 0.000 2.383 10 E HA 0.207 4.479 4.350 -0.129 0.000 0.257 10 E C 0.036 176.884 176.600 0.414 0.000 1.079 10 E CA -0.280 56.329 56.400 0.348 0.000 0.934 10 E CB 0.287 30.167 29.700 0.301 0.000 0.978 10 E HN 0.553 nan 8.360 nan 0.000 0.462 11 I N 2.894 123.641 120.570 0.295 0.000 2.575 11 I HA 0.178 4.270 4.170 -0.129 0.000 0.285 11 I C -0.325 175.925 176.117 0.221 0.000 1.085 11 I CA -0.475 60.955 61.300 0.217 0.000 1.403 11 I CB 0.933 39.023 38.000 0.149 0.000 1.409 11 I HN 0.428 nan 8.210 nan 0.000 0.557 12 N N 7.367 126.136 118.700 0.116 0.000 2.485 12 N HA 0.462 5.125 4.740 -0.129 0.000 0.243 12 N C -2.169 173.364 175.510 0.039 0.000 0.987 12 N CA -2.525 50.578 53.050 0.088 0.000 0.940 12 N CB 1.120 39.556 38.487 -0.085 0.000 1.122 12 N HN 0.436 nan 8.380 nan 0.000 0.509 13 P HA 0.151 nan 4.420 nan 0.000 0.261 13 P C -0.191 177.103 177.300 -0.010 0.000 1.268 13 P CA 0.363 63.474 63.100 0.019 0.000 0.833 13 P CB 0.345 32.066 31.700 0.035 0.000 1.231 14 K N 0.400 120.790 120.400 -0.017 0.000 2.681 14 K HA 0.266 4.508 4.320 -0.129 0.000 0.211 14 K C 0.083 176.626 176.600 -0.094 0.000 1.075 14 K CA -0.088 56.173 56.287 -0.042 0.000 1.141 14 K CB 0.780 33.268 32.500 -0.020 0.000 0.896 14 K HN 0.069 nan 8.250 nan 0.000 0.470 15 K N -0.348 119.973 120.400 -0.132 0.000 2.550 15 K HA 0.493 4.735 4.320 -0.129 0.000 0.252 15 K C -0.903 175.495 176.600 -0.337 0.000 0.943 15 K CA -0.460 55.669 56.287 -0.264 0.000 0.806 15 K CB 1.740 34.071 32.500 -0.281 0.000 1.289 15 K HN 0.120 nan 8.250 nan 0.000 0.435 16 G N 1.864 110.362 108.800 -0.502 0.000 2.818 16 G HA2 0.804 4.686 3.960 -0.129 0.000 0.286 16 G HA3 0.804 4.686 3.960 -0.129 0.000 0.286 16 G C -1.661 172.778 174.900 -0.769 0.000 1.364 16 G CA -0.714 44.127 45.100 -0.432 0.000 0.938 16 G HN 0.307 nan 8.290 nan 0.000 0.490 17 F N -0.789 119.117 119.950 -0.074 0.000 2.591 17 F HA 0.599 5.049 4.527 -0.128 0.000 0.309 17 F C 0.935 176.705 175.800 -0.050 0.000 1.098 17 F CA -0.391 57.560 58.000 -0.080 0.000 0.937 17 F CB 2.134 41.072 39.000 -0.104 0.000 1.250 17 F HN 0.782 nan 8.300 nan 0.000 0.447 18 G N 0.525 109.408 108.800 0.137 0.000 2.441 18 G HA2 0.466 4.349 3.960 -0.129 0.000 0.258 18 G HA3 0.466 4.349 3.960 -0.129 0.000 0.258 18 G C 0.226 175.192 174.900 0.110 0.000 1.487 18 G CA 0.063 45.220 45.100 0.094 0.000 1.058 18 G HN 1.451 nan 8.290 nan 0.000 0.552 19 G N -3.427 105.438 108.800 0.107 0.000 2.721 19 G HA2 0.410 4.293 3.960 -0.129 0.000 0.686 19 G HA3 0.410 4.293 3.960 -0.129 0.000 0.686 19 G C 0.213 175.166 174.900 0.088 0.000 1.236 19 G CA 0.208 45.378 45.100 0.117 0.000 0.786 19 G HN 1.841 nan 8.290 nan 0.000 0.616 20 A N 1.161 124.037 122.820 0.092 0.000 2.574 20 A HA 0.533 4.775 4.320 -0.129 0.000 0.283 20 A C 0.551 178.178 177.584 0.072 0.000 1.270 20 A CA 0.107 52.186 52.037 0.070 0.000 0.945 20 A CB 0.012 19.049 19.000 0.062 0.000 1.127 20 A HN 0.746 nan 8.150 nan 0.000 0.522 21 N N 1.046 119.792 118.700 0.077 0.000 2.573 21 N HA 0.487 5.149 4.740 -0.129 0.000 0.262 21 N C 0.191 175.736 175.510 0.059 0.000 1.029 21 N CA 0.645 53.738 53.050 0.071 0.000 0.882 21 N CB 1.323 39.860 38.487 0.083 0.000 1.204 21 N HN 0.618 nan 8.380 nan 0.000 0.519 22 G N 2.042 110.873 108.800 0.051 0.000 2.785 22 G HA2 -0.254 3.628 3.960 -0.129 0.000 0.685 22 G HA3 -0.254 3.628 3.960 -0.129 0.000 0.685 22 G C -0.550 174.380 174.900 0.049 0.000 1.480 22 G CA -0.764 44.368 45.100 0.055 0.000 0.915 22 G HN 0.650 nan 8.290 nan 0.000 0.576 23 N N 0.941 119.662 118.700 0.034 0.000 2.379 23 N HA 0.647 5.310 4.740 -0.129 0.000 0.260 23 N C -0.087 175.474 175.510 0.085 0.000 1.254 23 N CA -0.186 52.856 53.050 -0.013 0.000 0.958 23 N CB 0.625 38.998 38.487 -0.189 0.000 1.208 23 N HN 0.773 nan 8.380 nan 0.000 0.532 24 K N 0.386 120.821 120.400 0.057 0.000 2.557 24 K HA 0.430 4.672 4.320 -0.129 0.000 0.261 24 K C -1.289 175.379 176.600 0.114 0.000 0.932 24 K CA -0.565 55.778 56.287 0.094 0.000 0.829 24 K CB 1.448 33.913 32.500 -0.058 0.000 1.358 24 K HN 0.668 nan 8.250 nan 0.000 0.430 25 I N -2.318 118.306 120.570 0.091 0.000 3.042 25 I HA 0.547 4.640 4.170 -0.129 0.000 0.310 25 I C -0.752 175.451 176.117 0.144 0.000 1.117 25 I CA -0.663 60.700 61.300 0.104 0.000 1.003 25 I CB 2.360 40.352 38.000 -0.013 0.000 1.228 25 I HN 0.599 nan 8.210 nan 0.000 0.443 26 S N 4.444 120.250 115.700 0.176 0.000 2.480 26 S HA 0.779 5.172 4.470 -0.129 0.000 0.286 26 S C -0.716 173.878 174.600 -0.009 0.000 1.180 26 S CA -0.484 57.793 58.200 0.129 0.000 1.075 26 S CB 0.523 63.765 63.200 0.071 0.000 0.996 26 S HN 0.639 nan 8.310 nan 0.000 0.487 27 L N 1.764 122.953 121.223 -0.057 0.000 2.556 27 L HA 0.691 4.954 4.340 -0.129 0.000 0.257 27 L C -1.496 175.373 176.870 -0.003 0.000 0.955 27 L CA -1.220 53.609 54.840 -0.017 0.000 0.850 27 L CB -0.075 42.054 42.059 0.118 0.000 1.398 27 L HN 0.481 nan 8.230 nan 0.000 0.412 28 F N 2.049 122.153 119.950 0.257 0.000 2.399 28 F HA 0.604 5.054 4.527 -0.128 0.000 0.342 28 F C -0.242 175.788 175.800 0.383 0.000 1.106 28 F CA 0.329 58.512 58.000 0.305 0.000 1.196 28 F CB 0.932 40.058 39.000 0.210 0.000 1.163 28 F HN 0.631 nan 8.300 nan 0.000 0.547 29 Y N 2.560 123.126 120.300 0.444 0.000 2.433 29 Y HA 0.254 4.726 4.550 -0.130 0.000 0.337 29 Y C -0.147 175.942 175.900 0.314 0.000 1.026 29 Y CA -1.363 56.903 58.100 0.277 0.000 1.037 29 Y CB 1.011 39.481 38.460 0.016 0.000 1.245 29 Y HN 0.640 nan 8.280 nan 0.000 0.443 30 N N 4.630 123.135 118.700 -0.325 0.000 2.702 30 N HA -0.342 4.320 4.740 -0.129 0.000 0.255 30 N C -0.313 175.232 175.510 0.058 0.000 0.983 30 N CA 1.822 54.745 53.050 -0.211 0.000 0.768 30 N CB -1.225 37.047 38.487 -0.357 0.000 0.918 30 N HN 0.942 nan 8.380 nan 0.000 0.540 31 N N -2.357 116.433 118.700 0.151 0.000 2.829 31 N HA -0.200 4.462 4.740 -0.129 0.000 0.250 31 N C -1.182 174.505 175.510 0.295 0.000 1.090 31 N CA 1.059 54.224 53.050 0.192 0.000 0.781 31 N CB -0.101 38.445 38.487 0.098 0.000 1.124 31 N HN 0.373 nan 8.380 nan 0.000 0.559 32 E N 0.213 120.649 120.200 0.392 0.000 2.312 32 E HA 0.398 4.671 4.350 -0.129 0.000 0.267 32 E C -0.697 176.131 176.600 0.379 0.000 0.894 32 E CA -0.803 55.808 56.400 0.352 0.000 0.773 32 E CB 1.687 31.543 29.700 0.261 0.000 1.241 32 E HN 0.020 nan 8.360 nan 0.000 0.432 33 L N 1.731 123.017 121.223 0.104 0.000 2.350 33 L HA 0.348 4.611 4.340 -0.129 0.000 0.275 33 L C -1.025 175.749 176.870 -0.159 0.000 1.099 33 L CA -0.132 54.657 54.840 -0.085 0.000 0.808 33 L CB 0.108 42.058 42.059 -0.182 0.000 1.149 33 L HN 0.435 nan 8.230 nan 0.000 0.442 34 Y N 3.219 123.455 120.300 -0.107 0.000 2.545 34 Y HA 0.495 4.967 4.550 -0.130 0.000 0.348 34 Y C -0.011 175.754 175.900 -0.225 0.000 1.002 34 Y CA -0.839 57.178 58.100 -0.139 0.000 1.039 34 Y CB 1.981 40.357 38.460 -0.141 0.000 1.271 34 Y HN 0.461 nan 8.280 nan 0.000 0.467 35 M N 3.357 122.788 119.600 -0.283 0.000 2.088 35 M HA 0.544 4.947 4.480 -0.129 0.000 0.346 35 M C -1.929 174.080 176.300 -0.484 0.000 1.111 35 M CA -0.670 54.192 55.300 -0.731 0.000 1.017 35 M CB 0.420 32.153 32.600 -1.445 0.000 1.568 35 M HN 0.453 nan 8.290 nan 0.000 0.445 36 V N 6.661 126.331 119.914 -0.407 0.000 2.294 36 V HA 0.308 4.351 4.120 -0.129 0.000 0.272 36 V C 0.096 175.988 176.094 -0.337 0.000 1.027 36 V CA -0.757 61.291 62.300 -0.419 0.000 0.823 36 V CB 0.765 32.293 31.823 -0.492 0.000 1.030 36 V HN 0.802 nan 8.190 nan 0.000 0.457 37 K N 3.878 124.081 120.400 -0.329 0.000 2.326 37 K HA 0.409 4.651 4.320 -0.129 0.000 0.275 37 K C -0.826 175.614 176.600 -0.267 0.000 1.018 37 K CA 0.041 56.213 56.287 -0.191 0.000 0.962 37 K CB 0.760 33.163 32.500 -0.162 0.000 0.953 37 K HN 0.355 nan 8.250 nan 0.000 0.475 38 F N 3.245 123.093 119.950 -0.170 0.000 2.470 38 F HA 0.312 4.762 4.527 -0.128 0.000 0.329 38 F C -1.657 174.079 175.800 -0.107 0.000 1.072 38 F CA -2.398 55.514 58.000 -0.146 0.000 0.989 38 F CB 1.096 40.020 39.000 -0.127 0.000 1.193 38 F HN 0.401 nan 8.300 nan 0.000 0.481 39 P HA 0.220 nan 4.420 nan 0.000 0.277 39 P C -2.706 174.636 177.300 0.070 0.000 1.240 39 P CA -1.220 61.895 63.100 0.024 0.000 0.798 39 P CB 0.509 32.194 31.700 -0.025 0.000 0.979 40 P HA 0.395 nan 4.420 nan 0.000 0.280 40 P C -1.033 176.293 177.300 0.043 0.000 1.272 40 P CA -0.453 62.676 63.100 0.049 0.000 0.819 40 P CB 1.197 32.928 31.700 0.051 0.000 1.122 41 K N 0.682 121.103 120.400 0.035 0.000 2.579 41 K HA 0.459 4.702 4.320 -0.129 0.000 0.257 41 K C -2.581 174.034 176.600 0.024 0.000 0.950 41 K CA -1.053 55.253 56.287 0.032 0.000 0.862 41 K CB 0.002 32.520 32.500 0.031 0.000 1.317 41 K HN 0.220 nan 8.250 nan 0.000 0.436 53 G N -0.248 108.619 108.800 0.112 0.000 2.986 53 G HA2 0.063 3.946 3.960 -0.129 0.000 0.213 53 G HA3 0.063 3.946 3.960 -0.129 0.000 0.213 53 G C 1.417 176.338 174.900 0.035 0.000 1.156 53 G CA 0.374 45.534 45.100 0.101 0.000 0.763 53 G HN 0.344 nan 8.290 nan 0.000 0.547 54 C N 0.070 119.328 119.300 -0.069 0.000 2.440 54 C HA 0.073 4.456 4.460 -0.129 0.000 0.278 54 C C 2.373 177.272 174.990 -0.151 0.000 1.295 54 C CA 0.452 59.350 59.018 -0.199 0.000 1.738 54 C CB -1.083 26.408 27.740 -0.415 0.000 1.987 54 C HN 0.507 nan 8.230 nan 0.000 0.492 55 F N 0.930 120.904 119.950 0.040 0.000 2.163 55 F HA -0.127 4.321 4.527 -0.131 0.000 0.297 55 F C 2.704 178.592 175.800 0.147 0.000 1.094 55 F CA 1.519 59.567 58.000 0.080 0.000 1.290 55 F CB -0.608 38.392 39.000 -0.000 0.000 1.017 55 F HN 0.052 nan 8.300 nan 0.000 0.483 56 S N -0.254 115.625 115.700 0.298 0.000 2.359 56 S HA -0.247 4.145 4.470 -0.129 0.000 0.224 56 S C 1.881 176.569 174.600 0.147 0.000 1.035 56 S CA 1.586 59.910 58.200 0.207 0.000 1.018 56 S CB -0.342 62.949 63.200 0.152 0.000 0.876 56 S HN 0.303 nan 8.310 nan 0.000 0.448 57 E N 0.664 120.936 120.200 0.120 0.000 2.038 57 E HA -0.191 4.082 4.350 -0.129 0.000 0.195 57 E C 1.774 178.462 176.600 0.147 0.000 1.000 57 E CA 1.551 58.003 56.400 0.087 0.000 0.803 57 E CB -0.527 29.202 29.700 0.050 0.000 0.750 57 E HN 0.628 nan 8.360 nan 0.000 0.448 58 Y N 0.119 120.477 120.300 0.095 0.000 2.049 58 Y HA -0.259 4.217 4.550 -0.123 0.000 0.277 58 Y C 2.160 178.243 175.900 0.306 0.000 1.143 58 Y CA 2.234 60.456 58.100 0.203 0.000 1.115 58 Y CB -0.643 37.927 38.460 0.184 0.000 0.975 58 Y HN -0.035 nan 8.280 nan 0.000 0.487 59 V N 0.868 120.988 119.914 0.343 0.000 2.255 59 V HA -0.360 3.683 4.120 -0.129 0.000 0.247 59 V C 2.728 178.853 176.094 0.050 0.000 1.051 59 V CA 1.962 64.364 62.300 0.170 0.000 1.018 59 V CB -1.775 30.180 31.823 0.219 0.000 0.641 59 V HN 0.634 nan 8.190 nan 0.000 0.445 60 A N -0.613 122.233 122.820 0.044 0.000 1.859 60 A HA -0.317 3.926 4.320 -0.129 0.000 0.217 60 A C 2.410 179.953 177.584 -0.068 0.000 1.198 60 A CA 2.546 54.564 52.037 -0.032 0.000 0.629 60 A CB -1.397 17.575 19.000 -0.047 0.000 0.830 60 A HN 0.600 nan 8.150 nan 0.000 0.446 61 C N -1.288 117.965 119.300 -0.078 0.000 2.376 61 C HA -0.175 4.207 4.460 -0.129 0.000 0.275 61 C C 2.581 177.446 174.990 -0.209 0.000 1.200 61 C CA 1.113 60.042 59.018 -0.148 0.000 1.756 61 C CB -1.854 25.779 27.740 -0.178 0.000 2.050 61 C HN 0.657 nan 8.230 nan 0.000 0.460 62 H N -0.074 118.863 119.070 -0.221 0.000 2.422 62 H HA -0.078 4.399 4.556 -0.132 0.000 0.298 62 H C 2.150 177.388 175.328 -0.150 0.000 1.098 62 H CA 1.687 57.601 56.048 -0.224 0.000 1.315 62 H CB -0.264 29.283 29.762 -0.358 0.000 1.382 62 H HN 0.531 nan 8.280 nan 0.000 0.523 63 I N 0.032 120.580 120.570 -0.036 0.000 2.353 63 I HA -0.188 3.905 4.170 -0.129 0.000 0.248 63 I C 2.407 178.467 176.117 -0.094 0.000 1.119 63 I CA 0.434 61.691 61.300 -0.072 0.000 1.417 63 I CB -0.016 37.927 38.000 -0.094 0.000 1.078 63 I HN -0.017 nan 8.210 nan 0.000 0.421 64 V N 0.880 120.729 119.914 -0.107 0.000 2.515 64 V HA -0.272 3.770 4.120 -0.129 0.000 0.250 64 V C 2.104 178.142 176.094 -0.093 0.000 1.058 64 V CA 2.179 64.412 62.300 -0.111 0.000 1.064 64 V CB -0.985 30.768 31.823 -0.117 0.000 0.675 64 V HN 0.474 nan 8.190 nan 0.000 0.461 65 N N 0.945 119.586 118.700 -0.098 0.000 2.080 65 N HA -0.185 4.477 4.740 -0.129 0.000 0.189 65 N C 2.047 177.522 175.510 -0.058 0.000 1.036 65 N CA 1.658 54.658 53.050 -0.082 0.000 0.846 65 N CB -0.230 38.194 38.487 -0.105 0.000 1.015 65 N HN 0.512 nan 8.380 nan 0.000 0.423 66 S N -0.421 115.248 115.700 -0.052 0.000 2.440 66 S HA -0.121 4.271 4.470 -0.129 0.000 0.240 66 S C 1.553 176.116 174.600 -0.061 0.000 1.014 66 S CA 0.719 58.891 58.200 -0.047 0.000 0.980 66 S CB -0.378 62.792 63.200 -0.049 0.000 0.775 66 S HN 0.230 nan 8.310 nan 0.000 0.499 67 L N 1.595 122.775 121.223 -0.072 0.000 2.599 67 L HA 0.345 4.608 4.340 -0.129 0.000 0.230 67 L C 1.984 178.822 176.870 -0.054 0.000 1.141 67 L CA 0.757 55.551 54.840 -0.077 0.000 0.877 67 L CB -1.183 40.821 42.059 -0.092 0.000 1.009 67 L HN 0.606 nan 8.230 nan 0.000 0.447 68 G N -0.679 108.096 108.800 -0.043 0.000 2.155 68 G HA2 -0.285 3.598 3.960 -0.129 0.000 0.257 68 G HA3 -0.285 3.598 3.960 -0.129 0.000 0.257 68 G C 0.382 175.271 174.900 -0.019 0.000 0.983 68 G CA 0.398 45.482 45.100 -0.027 0.000 0.676 68 G HN 0.311 nan 8.290 nan 0.000 0.528 69 L N -0.472 120.735 121.223 -0.026 0.000 2.357 69 L HA 0.489 4.752 4.340 -0.129 0.000 0.273 69 L C 0.758 177.620 176.870 -0.014 0.000 1.080 69 L CA -0.992 53.845 54.840 -0.004 0.000 0.803 69 L CB 1.085 43.136 42.059 -0.014 0.000 1.174 69 L HN -0.044 nan 8.230 nan 0.000 0.443 70 K N 1.919 122.318 120.400 -0.002 0.000 2.382 70 K HA 0.276 4.519 4.320 -0.129 0.000 0.286 70 K C -0.794 175.781 176.600 -0.042 0.000 1.062 70 K CA 0.010 56.273 56.287 -0.040 0.000 1.000 70 K CB 0.357 32.810 32.500 -0.079 0.000 0.954 70 K HN 0.290 nan 8.250 nan 0.000 0.470 71 V N 2.473 122.354 119.914 -0.055 0.000 3.046 71 V HA 0.281 4.323 4.120 -0.129 0.000 0.316 71 V C -0.233 175.844 176.094 -0.027 0.000 1.104 71 V CA -1.342 60.930 62.300 -0.047 0.000 1.006 71 V CB 1.720 33.493 31.823 -0.083 0.000 1.058 71 V HN 0.730 nan 8.190 nan 0.000 0.440 72 Q N 0.410 120.234 119.800 0.040 0.000 2.352 72 Q HA 0.373 4.635 4.340 -0.129 0.000 0.260 72 Q C -0.536 175.460 176.000 -0.007 0.000 0.976 72 Q CA -0.311 55.552 55.803 0.100 0.000 0.881 72 Q CB 0.920 29.794 28.738 0.226 0.000 1.235 72 Q HN 0.709 nan 8.270 nan 0.000 0.419 73 E N 1.806 122.011 120.200 0.009 0.000 2.360 73 E HA 0.144 4.417 4.350 -0.129 0.000 0.269 73 E C -0.665 175.972 176.600 0.062 0.000 1.022 73 E CA 0.129 56.529 56.400 -0.000 0.000 0.887 73 E CB 0.914 30.665 29.700 0.084 0.000 0.990 73 E HN 0.705 nan 8.360 nan 0.000 0.426 74 T N 0.785 115.359 114.554 0.034 0.000 2.879 74 T HA 0.580 4.853 4.350 -0.129 0.000 0.290 74 T C -0.544 174.454 174.700 0.498 0.000 0.993 74 T CA -0.887 61.332 62.100 0.198 0.000 0.975 74 T CB 0.531 69.472 68.868 0.121 0.000 0.981 74 T HN 0.232 nan 8.240 nan 0.000 0.439 75 L N 3.626 125.088 121.223 0.398 0.000 2.372 75 L HA 0.439 4.701 4.340 -0.129 0.000 0.274 75 L C -0.547 176.456 176.870 0.221 0.000 0.988 75 L CA -1.327 53.748 54.840 0.393 0.000 0.833 75 L CB 1.678 43.892 42.059 0.257 0.000 1.236 75 L HN 0.425 nan 8.230 nan 0.000 0.410 76 L N 2.584 123.834 121.223 0.045 0.000 2.506 76 L HA 0.541 4.804 4.340 -0.129 0.000 0.281 76 L C 0.813 177.851 176.870 0.280 0.000 1.228 76 L CA 0.693 55.543 54.840 0.018 0.000 0.850 76 L CB 0.553 42.546 42.059 -0.109 0.000 1.110 76 L HN 0.802 nan 8.230 nan 0.000 0.496 77 G N 0.760 109.766 108.800 0.342 0.000 2.506 77 G HA2 0.556 4.438 3.960 -0.129 0.000 0.292 77 G HA3 0.556 4.438 3.960 -0.129 0.000 0.292 77 G C -1.142 173.817 174.900 0.098 0.000 1.425 77 G CA -0.224 45.113 45.100 0.396 0.000 0.788 77 G HN 0.648 nan 8.290 nan 0.000 0.490 78 T N -2.136 112.441 114.554 0.040 0.000 2.902 78 T HA 0.657 4.930 4.350 -0.129 0.000 0.283 78 T C -1.265 173.488 174.700 0.088 0.000 1.009 78 T CA -0.591 61.465 62.100 -0.074 0.000 1.051 78 T CB 2.198 70.988 68.868 -0.129 0.000 0.999 78 T HN 0.646 nan 8.240 nan 0.000 0.474 79 Y N 1.073 121.310 120.300 -0.105 0.000 2.333 79 Y HA 0.370 4.843 4.550 -0.129 0.000 0.324 79 Y C -0.014 175.869 175.900 -0.028 0.000 1.033 79 Y CA -0.904 57.165 58.100 -0.052 0.000 1.224 79 Y CB 0.982 39.399 38.460 -0.071 0.000 1.120 79 Y HN 0.900 nan 8.280 nan 0.000 0.457 80 K N 5.564 125.761 120.400 -0.337 0.000 3.490 80 K HA -0.334 3.908 4.320 -0.129 0.000 0.273 80 K C -0.052 176.520 176.600 -0.046 0.000 0.916 80 K CA 1.128 57.300 56.287 -0.192 0.000 0.718 80 K CB -1.025 31.413 32.500 -0.102 0.000 1.477 80 K HN 0.944 nan 8.250 nan 0.000 0.452 81 N N -1.612 117.045 118.700 -0.072 0.000 2.800 81 N HA -0.185 4.478 4.740 -0.129 0.000 0.250 81 N C -0.751 174.737 175.510 -0.037 0.000 1.078 81 N CA 1.484 54.505 53.050 -0.048 0.000 0.804 81 N CB -0.602 37.869 38.487 -0.027 0.000 1.135 81 N HN 0.523 nan 8.380 nan 0.000 0.565 82 K N 0.405 120.788 120.400 -0.028 0.000 2.376 82 K HA 0.483 4.725 4.320 -0.129 0.000 0.257 82 K C -0.140 176.344 176.600 -0.193 0.000 0.939 82 K CA -0.726 55.534 56.287 -0.047 0.000 0.809 82 K CB 1.598 34.160 32.500 0.103 0.000 1.121 82 K HN -0.073 nan 8.250 nan 0.000 0.425 83 I N 2.559 122.948 120.570 -0.303 0.000 2.588 83 I HA 0.100 4.193 4.170 -0.129 0.000 0.283 83 I C -0.297 175.528 176.117 -0.486 0.000 1.119 83 I CA 0.071 61.062 61.300 -0.514 0.000 1.419 83 I CB 1.161 38.757 38.000 -0.674 0.000 1.394 83 I HN 0.223 nan 8.210 nan 0.000 0.562 84 V N 7.351 126.971 119.914 -0.490 0.000 2.760 84 V HA 0.488 4.531 4.120 -0.129 0.000 0.309 84 V C -1.082 174.751 176.094 -0.435 0.000 1.077 84 V CA -0.821 61.153 62.300 -0.543 0.000 0.910 84 V CB 2.488 33.910 31.823 -0.669 0.000 1.008 84 V HN 0.416 nan 8.190 nan 0.000 0.424 85 V N 6.737 126.405 119.914 -0.411 0.000 2.394 85 V HA 0.886 4.928 4.120 -0.129 0.000 0.282 85 V C 0.288 176.179 176.094 -0.338 0.000 1.031 85 V CA 0.188 62.328 62.300 -0.267 0.000 0.881 85 V CB 1.397 33.140 31.823 -0.132 0.000 0.982 85 V HN 1.224 nan 8.190 nan 0.000 0.451 86 A N 6.487 129.114 122.820 -0.322 0.000 2.258 86 A HA 0.633 4.876 4.320 -0.129 0.000 0.316 86 A C -0.231 177.356 177.584 0.005 0.000 1.279 86 A CA -0.405 51.414 52.037 -0.363 0.000 0.876 86 A CB 0.298 18.804 19.000 -0.824 0.000 1.170 86 A HN 0.956 nan 8.150 nan 0.000 0.520 87 C N 3.014 122.320 119.300 0.011 0.000 2.281 87 C HA 0.450 4.833 4.460 -0.129 0.000 0.325 87 C C 0.794 175.780 174.990 -0.007 0.000 1.282 87 C CA -0.871 58.166 59.018 0.030 0.000 1.640 87 C CB 0.079 27.763 27.740 -0.094 0.000 2.288 87 C HN 0.964 nan 8.230 nan 0.000 0.507 88 K N 2.073 122.431 120.400 -0.070 0.000 2.469 88 K HA -0.009 4.233 4.320 -0.129 0.000 0.274 88 K C 0.038 176.412 176.600 -0.378 0.000 0.983 88 K CA 0.452 56.391 56.287 -0.581 0.000 0.974 88 K CB 0.394 32.684 32.500 -0.350 0.000 0.913 88 K HN 0.762 nan 8.250 nan 0.000 0.493 89 D N 4.060 124.202 120.400 -0.430 0.000 2.329 89 D HA 0.067 4.629 4.640 -0.129 0.000 0.232 89 D C 0.006 176.186 176.300 -0.200 0.000 1.088 89 D CA -0.490 53.311 54.000 -0.332 0.000 0.835 89 D CB 0.424 41.099 40.800 -0.209 0.000 1.078 89 D HN 0.496 nan 8.370 nan 0.000 0.495 90 F N 1.110 121.015 119.950 -0.075 0.000 2.641 90 F HA 0.226 4.677 4.527 -0.126 0.000 0.302 90 F C 0.939 176.733 175.800 -0.011 0.000 1.098 90 F CA -0.544 57.415 58.000 -0.069 0.000 1.318 90 F CB 0.089 39.030 39.000 -0.098 0.000 1.035 90 F HN 0.122 nan 8.300 nan 0.000 0.551 91 T N -1.033 113.522 114.554 0.003 0.000 3.327 91 T HA 0.385 4.658 4.350 -0.129 0.000 0.244 91 T C 0.173 174.942 174.700 0.115 0.000 1.074 91 T CA 0.024 62.193 62.100 0.115 0.000 1.156 91 T CB -0.487 68.395 68.868 0.024 0.000 1.087 91 T HN 0.294 nan 8.240 nan 0.000 0.575 92 T N -2.093 112.585 114.554 0.205 0.000 2.841 92 T HA 0.467 4.740 4.350 -0.129 0.000 0.276 92 T C -0.048 174.880 174.700 0.381 0.000 1.003 92 T CA -0.680 61.553 62.100 0.222 0.000 0.995 92 T CB 0.598 69.621 68.868 0.259 0.000 1.260 92 T HN 0.317 nan 8.240 nan 0.000 0.581 93 H N 0.566 119.699 119.070 0.105 0.000 2.776 93 H HA -0.150 4.329 4.556 -0.128 0.000 0.300 93 H C 0.499 175.804 175.328 -0.039 0.000 1.161 93 H CA 1.101 57.199 56.048 0.083 0.000 1.147 93 H CB -2.312 27.558 29.762 0.180 0.000 1.366 93 H HN 0.767 nan 8.280 nan 0.000 0.397 94 Q N -4.046 115.768 119.800 0.024 0.000 2.504 94 Q HA -0.233 4.030 4.340 -0.129 0.000 0.269 94 Q C -0.867 175.022 176.000 -0.185 0.000 0.970 94 Q CA 0.873 56.617 55.803 -0.098 0.000 1.064 94 Q CB -1.685 26.956 28.738 -0.161 0.000 1.355 94 Q HN 0.685 nan 8.270 nan 0.000 0.557 95 Y N 0.407 120.739 120.300 0.053 0.000 2.330 95 Y HA 0.398 4.873 4.550 -0.126 0.000 0.336 95 Y C 0.725 176.656 175.900 0.052 0.000 1.036 95 Y CA -0.375 57.757 58.100 0.052 0.000 1.125 95 Y CB 1.320 39.834 38.460 0.090 0.000 1.194 95 Y HN 0.002 nan 8.280 nan 0.000 0.469 96 E N 2.896 123.215 120.200 0.199 0.000 2.207 96 E HA 0.327 4.600 4.350 -0.129 0.000 0.270 96 E C -1.710 175.016 176.600 0.211 0.000 0.927 96 E CA -1.121 55.366 56.400 0.146 0.000 0.799 96 E CB 1.978 31.721 29.700 0.072 0.000 1.172 96 E HN 0.501 nan 8.360 nan 0.000 0.404 97 L N 4.170 125.513 121.223 0.199 0.000 2.272 97 L HA 0.307 4.569 4.340 -0.129 0.000 0.289 97 L C -1.286 175.735 176.870 0.251 0.000 1.032 97 L CA -0.497 54.497 54.840 0.256 0.000 0.810 97 L CB 1.364 43.566 42.059 0.239 0.000 1.205 97 L HN 0.194 nan 8.230 nan 0.000 0.422 98 V N 4.742 124.866 119.914 0.351 0.000 2.357 98 V HA 0.391 4.433 4.120 -0.129 0.000 0.284 98 V C -0.446 175.865 176.094 0.362 0.000 1.018 98 V CA -0.847 61.674 62.300 0.368 0.000 0.841 98 V CB 1.296 33.422 31.823 0.505 0.000 0.991 98 V HN 0.859 nan 8.190 nan 0.000 0.437 99 D N 2.894 123.430 120.400 0.226 0.000 2.423 99 D HA 0.128 4.690 4.640 -0.129 0.000 0.255 99 D C 0.882 177.193 176.300 0.017 0.000 1.174 99 D CA -0.732 53.323 54.000 0.093 0.000 1.008 99 D CB 0.729 41.592 40.800 0.104 0.000 1.101 99 D HN 0.255 nan 8.370 nan 0.000 0.516 100 F N -0.288 119.359 119.950 -0.505 0.000 2.146 100 F HA -0.044 4.409 4.527 -0.122 0.000 0.298 100 F C 2.081 177.731 175.800 -0.249 0.000 1.096 100 F CA 0.864 58.524 58.000 -0.567 0.000 1.275 100 F CB -0.452 37.648 39.000 -1.500 0.000 1.008 100 F HN 0.387 nan 8.300 nan 0.000 0.480 101 L N -0.263 120.824 121.223 -0.228 0.000 1.997 101 L HA -0.426 3.837 4.340 -0.129 0.000 0.227 101 L C 2.542 179.290 176.870 -0.204 0.000 1.087 101 L CA 2.376 57.107 54.840 -0.182 0.000 0.797 101 L CB -0.849 41.192 42.059 -0.030 0.000 0.902 101 L HN 0.153 nan 8.230 nan 0.000 0.441 102 S N -0.392 115.248 115.700 -0.099 0.000 2.383 102 S HA -0.224 4.169 4.470 -0.129 0.000 0.229 102 S C 1.827 176.350 174.600 -0.129 0.000 1.030 102 S CA 1.576 59.743 58.200 -0.056 0.000 1.002 102 S CB -0.443 62.788 63.200 0.051 0.000 0.829 102 S HN 0.411 nan 8.310 nan 0.000 0.467 103 L N 1.347 122.438 121.223 -0.220 0.000 1.994 103 L HA -0.148 4.114 4.340 -0.129 0.000 0.208 103 L C 2.605 179.185 176.870 -0.483 0.000 1.071 103 L CA 1.625 56.213 54.840 -0.420 0.000 0.745 103 L CB -0.406 41.353 42.059 -0.500 0.000 0.892 103 L HN 0.305 nan 8.230 nan 0.000 0.431 104 K N 0.166 120.155 120.400 -0.684 0.000 2.152 104 K HA -0.231 4.011 4.320 -0.129 0.000 0.206 104 K C 1.623 178.061 176.600 -0.271 0.000 1.048 104 K CA 1.852 57.807 56.287 -0.552 0.000 0.933 104 K CB -0.138 31.978 32.500 -0.641 0.000 0.721 104 K HN 0.453 nan 8.250 nan 0.000 0.447 105 N N -0.384 118.182 118.700 -0.223 0.000 2.348 105 N HA -0.143 4.520 4.740 -0.129 0.000 0.185 105 N C 1.412 176.863 175.510 -0.098 0.000 1.019 105 N CA 1.520 54.495 53.050 -0.126 0.000 0.880 105 N CB -0.008 38.425 38.487 -0.090 0.000 0.965 105 N HN 0.392 nan 8.380 nan 0.000 0.437 106 T N -1.570 112.908 114.554 -0.126 0.000 3.035 106 T HA 0.009 4.282 4.350 -0.129 0.000 0.268 106 T C 0.977 175.645 174.700 -0.054 0.000 1.109 106 T CA 0.362 62.411 62.100 -0.085 0.000 1.119 106 T CB -0.001 68.805 68.868 -0.104 0.000 0.900 106 T HN -0.025 nan 8.240 nan 0.000 0.503 107 M N 3.438 123.002 119.600 -0.060 0.000 3.593 107 M HA 0.243 4.646 4.480 -0.129 0.000 0.204 107 M C 1.480 177.788 176.300 0.013 0.000 1.569 107 M CA -0.882 54.430 55.300 0.020 0.000 1.694 107 M CB -0.827 31.814 32.600 0.068 0.000 1.149 107 M HN 0.425 nan 8.290 nan 0.000 0.552 108 I N -0.468 120.108 120.570 0.010 0.000 2.830 108 I HA -0.148 3.944 4.170 -0.129 0.000 0.263 108 I C 0.831 176.946 176.117 -0.004 0.000 1.230 108 I CA 1.343 62.641 61.300 -0.003 0.000 1.480 108 I CB -0.308 37.691 38.000 -0.002 0.000 1.095 108 I HN 0.252 nan 8.210 nan 0.000 0.455 109 E N 2.087 122.295 120.200 0.014 0.000 2.285 109 E HA 0.148 4.421 4.350 -0.129 0.000 0.194 109 E C 0.701 177.256 176.600 -0.076 0.000 0.997 109 E CA 0.358 56.753 56.400 -0.009 0.000 0.845 109 E CB -0.312 29.410 29.700 0.037 0.000 0.782 109 E HN 0.514 nan 8.360 nan 0.000 0.491 110 L N 2.086 123.245 121.223 -0.106 0.000 2.319 110 L HA 0.169 4.432 4.340 -0.129 0.000 0.280 110 L C 0.953 177.777 176.870 -0.076 0.000 1.099 110 L CA -0.268 54.488 54.840 -0.140 0.000 0.828 110 L CB 0.790 42.755 42.059 -0.156 0.000 1.150 110 L HN -0.025 nan 8.230 nan 0.000 0.442 111 E N 2.292 122.452 120.200 -0.067 0.000 2.485 111 E HA 0.036 4.308 4.350 -0.129 0.000 0.194 111 E C -0.199 176.378 176.600 -0.039 0.000 1.098 111 E CA 0.267 56.640 56.400 -0.044 0.000 0.878 111 E CB 0.045 29.724 29.700 -0.037 0.000 0.939 111 E HN 0.450 nan 8.360 nan 0.000 0.503 112 K N 1.188 121.560 120.400 -0.046 0.000 2.123 112 K HA 0.238 4.480 4.320 -0.129 0.000 0.259 112 K C 0.343 176.921 176.600 -0.036 0.000 0.960 112 K CA -0.383 55.882 56.287 -0.036 0.000 0.872 112 K CB 1.914 34.393 32.500 -0.035 0.000 1.079 112 K HN -0.039 nan 8.250 nan 0.000 0.440 113 S N 0.031 115.713 115.700 -0.030 0.000 2.601 113 S HA 0.199 4.591 4.470 -0.129 0.000 0.271 113 S C 1.361 175.934 174.600 -0.045 0.000 1.305 113 S CA -0.118 58.060 58.200 -0.036 0.000 1.022 113 S CB 1.272 64.455 63.200 -0.028 0.000 0.940 113 S HN 0.697 nan 8.310 nan 0.000 0.525 114 G N 1.575 110.333 108.800 -0.070 0.000 2.462 114 G HA2 -0.236 3.647 3.960 -0.129 0.000 0.220 114 G HA3 -0.236 3.647 3.960 -0.129 0.000 0.220 114 G C 1.221 176.083 174.900 -0.064 0.000 1.121 114 G CA 0.913 45.948 45.100 -0.109 0.000 0.758 114 G HN 0.820 nan 8.290 nan 0.000 0.559 115 K N 0.573 120.954 120.400 -0.032 0.000 2.283 115 K HA -0.074 4.169 4.320 -0.129 0.000 0.202 115 K C 0.425 177.041 176.600 0.027 0.000 1.048 115 K CA 0.363 56.646 56.287 -0.006 0.000 0.948 115 K CB -0.112 32.374 32.500 -0.023 0.000 0.742 115 K HN 0.348 nan 8.250 nan 0.000 0.458 116 D N 0.100 120.512 120.400 0.021 0.000 2.425 116 D HA -0.042 4.520 4.640 -0.129 0.000 0.247 116 D C 0.343 176.691 176.300 0.080 0.000 1.147 116 D CA 0.274 54.297 54.000 0.039 0.000 0.879 116 D CB 1.284 42.094 40.800 0.017 0.000 1.179 116 D HN 0.177 nan 8.370 nan 0.000 0.456 117 T N 0.557 115.167 114.554 0.094 0.000 3.134 117 T HA 0.054 4.326 4.350 -0.129 0.000 0.260 117 T C 0.837 175.592 174.700 0.092 0.000 1.027 117 T CA -0.773 61.404 62.100 0.128 0.000 0.913 117 T CB -0.474 68.482 68.868 0.147 0.000 1.046 117 T HN 0.481 nan 8.240 nan 0.000 0.553 118 N N 1.936 120.675 118.700 0.065 0.000 2.365 118 N HA -0.069 4.594 4.740 -0.129 0.000 0.265 118 N C 1.097 176.634 175.510 0.046 0.000 1.288 118 N CA -0.139 52.938 53.050 0.046 0.000 0.869 118 N CB 0.730 39.236 38.487 0.032 0.000 1.071 118 N HN 0.174 nan 8.380 nan 0.000 0.480 119 L N 5.671 126.909 121.223 0.026 0.000 1.990 119 L HA -0.227 4.036 4.340 -0.129 0.000 0.213 119 L C 1.753 178.635 176.870 0.019 0.000 1.072 119 L CA 1.998 56.839 54.840 0.002 0.000 0.755 119 L CB -0.911 41.128 42.059 -0.034 0.000 0.889 119 L HN 0.698 nan 8.230 nan 0.000 0.432 120 N N -0.728 118.003 118.700 0.051 0.000 2.094 120 N HA -0.224 4.439 4.740 -0.129 0.000 0.191 120 N C 1.380 176.936 175.510 0.077 0.000 1.023 120 N CA 1.518 54.609 53.050 0.069 0.000 0.857 120 N CB -0.153 38.372 38.487 0.063 0.000 1.013 120 N HN 0.463 nan 8.380 nan 0.000 0.426 121 D N 0.164 120.597 120.400 0.056 0.000 2.097 121 D HA -0.100 4.463 4.640 -0.129 0.000 0.195 121 D C 2.112 178.504 176.300 0.153 0.000 0.989 121 D CA 0.652 54.697 54.000 0.074 0.000 0.827 121 D CB -0.646 40.169 40.800 0.025 0.000 0.966 121 D HN 0.015 nan 8.370 nan 0.000 0.456 122 V N 1.314 121.303 119.914 0.124 0.000 2.252 122 V HA -0.271 3.772 4.120 -0.129 0.000 0.249 122 V C 2.709 178.809 176.094 0.011 0.000 1.056 122 V CA 1.381 63.789 62.300 0.179 0.000 1.022 122 V CB -0.624 31.253 31.823 0.089 0.000 0.641 122 V HN 0.221 nan 8.190 nan 0.000 0.445 123 L N -1.138 120.010 121.223 -0.125 0.000 1.997 123 L HA -0.301 3.962 4.340 -0.129 0.000 0.216 123 L C 2.502 179.386 176.870 0.023 0.000 1.074 123 L CA 2.640 57.405 54.840 -0.124 0.000 0.763 123 L CB -0.851 41.203 42.059 -0.009 0.000 0.890 123 L HN 0.499 nan 8.230 nan 0.000 0.434 124 Y N 0.548 120.838 120.300 -0.016 0.000 2.165 124 Y HA -0.295 4.178 4.550 -0.130 0.000 0.286 124 Y C 2.410 178.308 175.900 -0.003 0.000 1.155 124 Y CA 1.539 59.637 58.100 -0.005 0.000 1.164 124 Y CB -0.188 38.271 38.460 -0.002 0.000 0.978 124 Y HN 0.118 nan 8.280 nan 0.000 0.513 125 A N 0.276 123.185 122.820 0.149 0.000 1.968 125 A HA -0.088 4.155 4.320 -0.129 0.000 0.217 125 A C 2.217 179.802 177.584 0.002 0.000 1.169 125 A CA 1.536 53.600 52.037 0.045 0.000 0.638 125 A CB -0.986 18.087 19.000 0.121 0.000 0.812 125 A HN 0.605 nan 8.150 nan 0.000 0.446 126 I N 0.034 120.653 120.570 0.080 0.000 2.142 126 I HA -0.253 3.840 4.170 -0.129 0.000 0.240 126 I C 1.772 177.838 176.117 -0.086 0.000 1.078 126 I CA 1.601 62.921 61.300 0.033 0.000 1.343 126 I CB -0.351 37.598 38.000 -0.086 0.000 1.046 126 I HN 0.216 nan 8.210 nan 0.000 0.405 127 D N 0.542 120.857 120.400 -0.143 0.000 2.218 127 D HA -0.152 4.410 4.640 -0.129 0.000 0.204 127 D C 1.481 177.604 176.300 -0.296 0.000 0.976 127 D CA 1.282 55.172 54.000 -0.184 0.000 0.853 127 D CB -0.418 40.280 40.800 -0.170 0.000 0.939 127 D HN 0.427 nan 8.370 nan 0.000 0.481 128 N N -0.410 118.045 118.700 -0.407 0.000 2.236 128 N HA 0.022 4.685 4.740 -0.129 0.000 0.196 128 N C -0.107 175.111 175.510 -0.487 0.000 1.114 128 N CA -0.212 52.562 53.050 -0.460 0.000 0.859 128 N CB 0.468 38.585 38.487 -0.616 0.000 0.982 128 N HN 0.156 nan 8.380 nan 0.000 0.493 129 Q N -0.156 119.383 119.800 -0.435 0.000 2.256 129 Q HA 0.221 4.484 4.340 -0.129 0.000 0.232 129 Q C -0.245 175.400 176.000 -0.593 0.000 0.965 129 Q CA 0.265 55.791 55.803 -0.463 0.000 0.908 129 Q CB 0.488 28.989 28.738 -0.395 0.000 1.209 129 Q HN 0.198 nan 8.270 nan 0.000 0.489 130 H N 0.432 119.403 119.070 -0.166 0.000 2.567 130 H HA 0.289 4.768 4.556 -0.128 0.000 0.267 130 H C -0.099 175.326 175.328 0.162 0.000 1.148 130 H CA -0.087 55.963 56.048 0.002 0.000 1.031 130 H CB 0.160 29.942 29.762 0.034 0.000 1.691 130 H HN 0.679 nan 8.280 nan 0.000 0.588 131 F N 0.383 120.201 119.950 -0.220 0.000 2.262 131 F HA 0.104 4.553 4.527 -0.130 0.000 0.292 131 F C 0.520 176.215 175.800 -0.174 0.000 1.081 131 F CA 0.503 58.281 58.000 -0.369 0.000 1.355 131 F CB 0.820 39.168 39.000 -1.087 0.000 1.069 131 F HN 0.000 nan 8.300 nan 0.000 0.506 132 I N 0.432 121.032 120.570 0.050 0.000 2.619 132 I HA 0.129 4.221 4.170 -0.129 0.000 0.292 132 I C -0.352 175.806 176.117 0.069 0.000 1.100 132 I CA -1.076 60.279 61.300 0.091 0.000 1.043 132 I CB 1.443 39.541 38.000 0.163 0.000 1.239 132 I HN -0.124 nan 8.210 nan 0.000 0.420 133 E N 8.153 128.399 120.200 0.077 0.000 2.729 133 E HA -0.006 4.267 4.350 -0.129 0.000 0.246 133 E C -1.892 174.741 176.600 0.055 0.000 0.984 133 E CA -0.651 55.784 56.400 0.057 0.000 0.951 133 E CB 0.690 30.427 29.700 0.062 0.000 0.914 133 E HN 0.241 nan 8.360 nan 0.000 0.509 134 P HA -0.215 nan 4.420 nan 0.000 0.217 134 P C 0.767 178.098 177.300 0.051 0.000 1.148 134 P CA 1.706 64.814 63.100 0.014 0.000 0.834 134 P CB 0.158 31.834 31.700 -0.041 0.000 0.783 135 K N -0.221 120.213 120.400 0.056 0.000 2.025 135 K HA -0.090 4.152 4.320 -0.129 0.000 0.207 135 K C 1.811 178.474 176.600 0.105 0.000 1.049 135 K CA 1.244 57.577 56.287 0.075 0.000 0.933 135 K CB -1.020 31.516 32.500 0.060 0.000 0.714 135 K HN -0.160 nan 8.250 nan 0.000 0.438 136 V N 1.644 121.619 119.914 0.102 0.000 2.252 136 V HA -0.299 3.744 4.120 -0.129 0.000 0.249 136 V C 2.368 178.569 176.094 0.177 0.000 1.056 136 V CA 2.056 64.430 62.300 0.124 0.000 1.022 136 V CB -0.582 31.305 31.823 0.107 0.000 0.641 136 V HN 0.420 nan 8.190 nan 0.000 0.445 137 L N -0.156 121.178 121.223 0.186 0.000 2.042 137 L HA -0.251 4.012 4.340 -0.129 0.000 0.210 137 L C 2.626 179.626 176.870 0.217 0.000 1.076 137 L CA 2.376 57.369 54.840 0.256 0.000 0.749 137 L CB -0.527 41.681 42.059 0.249 0.000 0.893 137 L HN 0.411 nan 8.230 nan 0.000 0.432 138 K N -1.022 119.467 120.400 0.149 0.000 2.097 138 K HA -0.190 4.053 4.320 -0.129 0.000 0.206 138 K C 2.175 178.932 176.600 0.262 0.000 1.049 138 K CA 1.629 58.008 56.287 0.153 0.000 0.933 138 K CB -0.033 32.561 32.500 0.156 0.000 0.717 138 K HN 0.405 nan 8.250 nan 0.000 0.442 139 C N 0.285 119.723 119.300 0.230 0.000 2.462 139 C HA -0.091 4.292 4.460 -0.129 0.000 0.278 139 C C 2.300 177.410 174.990 0.200 0.000 1.253 139 C CA 0.455 59.606 59.018 0.223 0.000 1.713 139 C CB -1.035 26.804 27.740 0.165 0.000 2.049 139 C HN 0.604 nan 8.230 nan 0.000 0.477 140 F N 1.444 121.424 119.950 0.050 0.000 2.032 140 F HA -0.300 4.151 4.527 -0.127 0.000 0.297 140 F C 2.091 177.820 175.800 -0.117 0.000 1.125 140 F CA 2.285 60.267 58.000 -0.030 0.000 1.202 140 F CB -1.263 37.717 39.000 -0.033 0.000 0.958 140 F HN 0.313 nan 8.300 nan 0.000 0.491 141 F N -0.533 119.070 119.950 -0.578 0.000 2.111 141 F HA -0.316 4.140 4.527 -0.118 0.000 0.300 141 F C 1.914 177.251 175.800 -0.772 0.000 1.088 141 F CA 2.419 59.820 58.000 -0.999 0.000 1.243 141 F CB -0.753 37.706 39.000 -0.902 0.000 0.996 141 F HN 0.123 nan 8.300 nan 0.000 0.483 142 W N 0.353 121.457 121.300 -0.326 0.000 2.523 142 W HA -0.067 4.507 4.660 -0.144 0.000 0.278 142 W C 2.284 178.666 176.519 -0.228 0.000 1.236 142 W CA 0.509 57.692 57.345 -0.269 0.000 1.306 142 W CB -0.414 29.013 29.460 -0.055 0.000 1.101 142 W HN -0.097 nan 8.180 nan 0.000 0.577 143 D N 0.152 120.534 120.400 -0.030 0.000 2.116 143 D HA -0.259 4.303 4.640 -0.129 0.000 0.193 143 D C 2.011 178.163 176.300 -0.245 0.000 0.998 143 D CA 1.773 55.722 54.000 -0.084 0.000 0.836 143 D CB -0.649 40.114 40.800 -0.063 0.000 0.951 143 D HN 0.146 nan 8.370 nan 0.000 0.449 144 M N -0.764 118.503 119.600 -0.555 0.000 2.175 144 M HA -0.145 4.258 4.480 -0.129 0.000 0.264 144 M C 2.010 178.006 176.300 -0.506 0.000 1.063 144 M CA 1.138 56.047 55.300 -0.652 0.000 1.119 144 M CB -0.113 31.820 32.600 -1.111 0.000 1.377 144 M HN 0.008 nan 8.290 nan 0.000 0.415 145 F N 0.367 119.917 119.950 -0.667 0.000 2.234 145 F HA -0.130 4.316 4.527 -0.136 0.000 0.299 145 F C 1.598 177.305 175.800 -0.155 0.000 1.087 145 F CA 1.446 59.162 58.000 -0.473 0.000 1.340 145 F CB -0.317 38.354 39.000 -0.547 0.000 1.031 145 F HN -0.059 nan 8.300 nan 0.000 0.500 146 V N 0.736 120.620 119.914 -0.050 0.000 2.270 146 V HA -0.279 3.764 4.120 -0.129 0.000 0.245 146 V C 2.816 178.766 176.094 -0.239 0.000 1.043 146 V CA 1.741 63.985 62.300 -0.094 0.000 1.014 146 V CB -1.571 30.276 31.823 0.040 0.000 0.645 146 V HN 0.479 nan 8.190 nan 0.000 0.447 147 A N 0.132 122.814 122.820 -0.230 0.000 1.869 147 A HA -0.345 3.898 4.320 -0.129 0.000 0.218 147 A C 2.006 179.393 177.584 -0.328 0.000 1.203 147 A CA 2.415 54.301 52.037 -0.251 0.000 0.638 147 A CB -0.947 17.911 19.000 -0.236 0.000 0.831 147 A HN 0.545 nan 8.150 nan 0.000 0.450 148 D N -0.802 119.366 120.400 -0.387 0.000 2.190 148 D HA -0.106 4.457 4.640 -0.129 0.000 0.200 148 D C 2.057 177.970 176.300 -0.645 0.000 0.992 148 D CA 1.786 55.530 54.000 -0.425 0.000 0.854 148 D CB -0.554 40.030 40.800 -0.359 0.000 0.936 148 D HN 0.516 nan 8.370 nan 0.000 0.462 149 T N 1.144 115.269 114.554 -0.714 0.000 2.668 149 T HA -0.145 4.127 4.350 -0.129 0.000 0.262 149 T C 1.969 176.278 174.700 -0.652 0.000 1.045 149 T CA 0.633 62.188 62.100 -0.909 0.000 1.152 149 T CB -0.466 68.109 68.868 -0.488 0.000 0.864 149 T HN 0.060 nan 8.240 nan 0.000 0.419 150 L N 1.071 122.052 121.223 -0.402 0.000 2.013 150 L HA -0.023 4.240 4.340 -0.129 0.000 0.212 150 L C 2.029 178.712 176.870 -0.312 0.000 1.073 150 L CA 1.746 56.411 54.840 -0.291 0.000 0.753 150 L CB -0.768 41.158 42.059 -0.222 0.000 0.890 150 L HN 0.249 nan 8.230 nan 0.000 0.432 151 L N -0.141 120.876 121.223 -0.343 0.000 2.552 151 L HA 0.191 4.453 4.340 -0.129 0.000 0.227 151 L C 1.316 177.964 176.870 -0.370 0.000 1.146 151 L CA 0.485 55.145 54.840 -0.301 0.000 0.858 151 L CB -0.877 41.025 42.059 -0.262 0.000 0.969 151 L HN 0.548 nan 8.230 nan 0.000 0.451 152 G N 1.299 109.802 108.800 -0.495 0.000 2.350 152 G HA2 -0.321 3.561 3.960 -0.129 0.000 0.298 152 G HA3 -0.321 3.561 3.960 -0.129 0.000 0.298 152 G C -0.008 174.722 174.900 -0.284 0.000 1.037 152 G CA 0.053 44.867 45.100 -0.477 0.000 1.074 152 G HN 0.367 nan 8.290 nan 0.000 0.511 153 N N 0.250 118.782 118.700 -0.279 0.000 2.416 153 N HA 0.333 4.996 4.740 -0.129 0.000 0.265 153 N C 1.148 176.677 175.510 0.032 0.000 1.195 153 N CA -0.724 52.210 53.050 -0.192 0.000 0.943 153 N CB -0.057 38.300 38.487 -0.217 0.000 1.115 153 N HN 0.507 nan 8.380 nan 0.000 0.481 154 F N 0.900 120.881 119.950 0.051 0.000 2.660 154 F HA 0.437 4.886 4.527 -0.129 0.000 0.302 154 F C 0.122 175.980 175.800 0.095 0.000 1.103 154 F CA -0.813 57.255 58.000 0.112 0.000 1.340 154 F CB 0.198 39.264 39.000 0.110 0.000 1.048 154 F HN 0.222 nan 8.300 nan 0.000 0.551 155 D N 1.017 121.341 120.400 -0.125 0.000 3.220 155 D HA 0.130 4.693 4.640 -0.129 0.000 0.309 155 D C -0.302 175.946 176.300 -0.087 0.000 1.276 155 D CA -0.125 53.866 54.000 -0.015 0.000 0.736 155 D CB 0.169 40.927 40.800 -0.070 0.000 1.304 155 D HN 0.196 nan 8.370 nan 0.000 0.582 156 R N 1.407 121.875 120.500 -0.053 0.000 4.390 156 R HA 0.212 4.474 4.340 -0.129 0.000 0.229 156 R C 0.168 176.505 176.300 0.062 0.000 1.674 156 R CA -0.396 55.650 56.100 -0.090 0.000 1.526 156 R CB -0.638 29.582 30.300 -0.132 0.000 1.418 156 R HN 0.348 nan 8.270 nan 0.000 0.790 157 H N -1.544 117.611 119.070 0.141 0.000 2.430 157 H HA 0.179 4.659 4.556 -0.126 0.000 0.359 157 H C 0.130 175.598 175.328 0.233 0.000 1.672 157 H CA -0.193 55.962 56.048 0.178 0.000 1.445 157 H CB 0.441 30.277 29.762 0.124 0.000 1.642 157 H HN 0.263 nan 8.280 nan 0.000 0.593 158 N N -1.400 117.582 118.700 0.471 0.000 2.515 158 N HA 0.058 4.720 4.740 -0.129 0.000 0.185 158 N C 1.254 176.834 175.510 0.116 0.000 1.109 158 N CA 0.512 53.721 53.050 0.265 0.000 0.903 158 N CB 0.273 38.903 38.487 0.240 0.000 0.969 158 N HN 0.810 nan 8.380 nan 0.000 0.450 159 G N -0.547 108.527 108.800 0.457 0.000 3.189 159 G HA2 -0.012 3.871 3.960 -0.129 0.000 0.225 159 G HA3 -0.012 3.871 3.960 -0.129 0.000 0.225 159 G C 0.672 175.674 174.900 0.171 0.000 1.159 159 G CA -0.135 45.174 45.100 0.348 0.000 0.763 159 G HN 0.128 nan 8.290 nan 0.000 0.549 160 N N 0.692 119.286 118.700 -0.176 0.000 2.275 160 N HA 0.210 4.873 4.740 -0.129 0.000 0.236 160 N C -0.574 174.641 175.510 -0.492 0.000 1.154 160 N CA -0.440 52.394 53.050 -0.359 0.000 0.866 160 N CB 0.568 38.759 38.487 -0.493 0.000 1.093 160 N HN 0.655 nan 8.380 nan 0.000 0.515 161 W N -1.523 119.539 121.300 -0.396 0.000 2.937 161 W HA 0.706 5.297 4.660 -0.114 0.000 0.360 161 W C -0.241 176.240 176.519 -0.063 0.000 1.215 161 W CA -0.865 56.263 57.345 -0.362 0.000 1.183 161 W CB 0.235 29.553 29.460 -0.237 0.000 1.458 161 W HN -0.054 nan 8.180 nan 0.000 0.574 162 G N 0.074 108.816 108.800 -0.096 0.000 2.360 162 G HA2 0.512 4.395 3.960 -0.129 0.000 0.276 162 G HA3 0.512 4.395 3.960 -0.129 0.000 0.276 162 G C -2.594 171.897 174.900 -0.682 0.000 1.256 162 G CA -0.957 43.792 45.100 -0.586 0.000 0.890 162 G HN 0.540 nan 8.290 nan 0.000 0.486 163 F N -0.614 119.478 119.950 0.236 0.000 2.576 163 F HA 0.784 5.235 4.527 -0.128 0.000 0.313 163 F C -0.494 175.473 175.800 0.279 0.000 1.078 163 F CA -1.065 57.081 58.000 0.243 0.000 0.921 163 F CB 2.069 41.252 39.000 0.304 0.000 1.232 163 F HN 0.294 nan 8.300 nan 0.000 0.459 164 L N 2.751 124.209 121.223 0.391 0.000 2.309 164 L HA 0.641 4.904 4.340 -0.129 0.000 0.282 164 L C -0.137 176.893 176.870 0.266 0.000 1.036 164 L CA -0.824 54.194 54.840 0.297 0.000 0.806 164 L CB 1.483 43.615 42.059 0.122 0.000 1.220 164 L HN 0.757 nan 8.230 nan 0.000 0.429 165 R N 2.319 122.903 120.500 0.140 0.000 2.803 165 R HA 0.973 5.235 4.340 -0.129 0.000 0.276 165 R C -0.661 175.618 176.300 -0.035 0.000 0.978 165 R CA -0.824 55.174 56.100 -0.169 0.000 0.939 165 R CB 1.483 31.393 30.300 -0.650 0.000 1.179 165 R HN 0.542 nan 8.270 nan 0.000 0.472 172 Y N 1.406 121.664 120.300 -0.070 0.000 2.536 172 Y HA 0.473 4.946 4.550 -0.129 0.000 0.347 172 Y C 0.216 176.148 175.900 0.053 0.000 1.000 172 Y CA -0.615 57.464 58.100 -0.036 0.000 1.051 172 Y CB 1.823 40.179 38.460 -0.173 0.000 1.259 172 Y HN -0.158 nan 8.280 nan 0.000 0.468 173 Q N 0.799 120.792 119.800 0.322 0.000 2.511 173 Q HA 0.637 4.899 4.340 -0.129 0.000 0.289 173 Q C -1.731 174.424 176.000 0.259 0.000 1.021 173 Q CA -1.011 54.920 55.803 0.213 0.000 0.785 173 Q CB 2.287 31.076 28.738 0.085 0.000 1.472 173 Q HN 0.656 nan 8.270 nan 0.000 0.411 174 I N 1.713 122.345 120.570 0.104 0.000 2.588 174 I HA 0.351 4.443 4.170 -0.129 0.000 0.283 174 I C 0.277 176.270 176.117 -0.207 0.000 1.119 174 I CA -0.291 60.963 61.300 -0.077 0.000 1.419 174 I CB 1.159 38.911 38.000 -0.413 0.000 1.394 174 I HN 0.784 nan 8.210 nan 0.000 0.562 175 A N 8.219 130.894 122.820 -0.241 0.000 2.322 175 A HA 0.591 4.834 4.320 -0.129 0.000 0.269 175 A C -2.373 174.976 177.584 -0.393 0.000 1.094 175 A CA -1.400 50.440 52.037 -0.329 0.000 0.807 175 A CB -0.147 18.724 19.000 -0.215 0.000 1.047 175 A HN 0.428 nan 8.150 nan 0.000 0.487 176 P HA 0.197 nan 4.420 nan 0.000 0.271 176 P C -0.346 176.890 177.300 -0.106 0.000 1.218 176 P CA -0.067 62.843 63.100 -0.318 0.000 0.780 176 P CB 0.234 31.721 31.700 -0.356 0.000 0.901 177 I N 2.900 123.479 120.570 0.016 0.000 2.845 177 I HA -0.037 4.056 4.170 -0.129 0.000 0.296 177 I C 0.743 176.925 176.117 0.108 0.000 1.216 177 I CA 0.884 62.206 61.300 0.037 0.000 1.438 177 I CB -0.486 37.512 38.000 -0.004 0.000 1.342 177 I HN 0.393 nan 8.210 nan 0.000 0.577 178 F N 3.021 123.007 119.950 0.060 0.000 2.849 178 F HA 0.477 4.929 4.527 -0.126 0.000 0.341 178 F C 0.197 176.021 175.800 0.040 0.000 1.185 178 F CA -1.338 56.719 58.000 0.094 0.000 1.007 178 F CB 0.261 39.414 39.000 0.256 0.000 1.454 178 F HN 0.360 nan 8.300 nan 0.000 0.518 179 D N 0.250 120.899 120.400 0.415 0.000 2.755 179 D HA -0.202 4.361 4.640 -0.129 0.000 0.227 179 D C 0.314 176.595 176.300 -0.030 0.000 1.211 179 D CA 0.462 54.571 54.000 0.182 0.000 0.663 179 D CB -1.027 39.913 40.800 0.234 0.000 0.983 179 D HN 0.725 nan 8.370 nan 0.000 0.407 180 C N 0.019 119.299 119.300 -0.034 0.000 2.625 180 C HA 0.341 4.723 4.460 -0.129 0.000 0.285 180 C C 2.501 177.438 174.990 -0.088 0.000 1.279 180 C CA 0.002 58.961 59.018 -0.099 0.000 1.698 180 C CB -0.737 26.947 27.740 -0.093 0.000 1.821 180 C HN 0.666 nan 8.230 nan 0.000 0.600 181 G N 0.757 109.526 108.800 -0.051 0.000 2.516 181 G HA2 -0.160 3.723 3.960 -0.129 0.000 0.221 181 G HA3 -0.160 3.723 3.960 -0.129 0.000 0.221 181 G C 1.364 176.208 174.900 -0.092 0.000 1.107 181 G CA 0.888 45.969 45.100 -0.031 0.000 0.747 181 G HN 0.575 nan 8.290 nan 0.000 0.567 182 S N -0.494 115.058 115.700 -0.247 0.000 2.622 182 S HA 0.277 4.670 4.470 -0.129 0.000 0.236 182 S C 0.358 174.616 174.600 -0.571 0.000 0.956 182 S CA -0.623 57.222 58.200 -0.592 0.000 0.971 182 S CB -0.062 62.587 63.200 -0.919 0.000 0.782 182 S HN 0.364 nan 8.310 nan 0.000 0.468 183 C N 0.486 119.633 119.300 -0.256 0.000 2.407 183 C HA 0.544 4.926 4.460 -0.129 0.000 0.366 183 C C 0.962 175.878 174.990 -0.124 0.000 1.213 183 C CA -1.082 57.807 59.018 -0.214 0.000 2.011 183 C CB 0.301 27.925 27.740 -0.194 0.000 2.306 183 C HN 0.642 nan 8.230 nan 0.000 0.527 184 L N 0.520 121.587 121.223 -0.260 0.000 3.717 184 L HA -0.226 4.037 4.340 -0.129 0.000 0.414 184 L C -0.799 176.142 176.870 0.118 0.000 1.228 184 L CA 0.196 54.926 54.840 -0.184 0.000 0.918 184 L CB -2.355 39.731 42.059 0.046 0.000 1.865 184 L HN 0.957 nan 8.230 nan 0.000 0.922 185 Y N -4.211 116.259 120.300 0.285 0.000 2.978 185 Y HA -0.174 4.298 4.550 -0.129 0.000 0.142 185 Y C -1.259 174.830 175.900 0.315 0.000 1.837 185 Y CA 0.081 58.377 58.100 0.328 0.000 0.947 185 Y CB -1.580 37.131 38.460 0.418 0.000 1.519 185 Y HN 0.192 nan 8.280 nan 0.000 0.359 186 P HA -0.126 nan 4.420 nan 0.000 0.225 186 P C 1.034 178.492 177.300 0.264 0.000 1.156 186 P CA 1.589 64.881 63.100 0.320 0.000 0.787 186 P CB 0.328 32.206 31.700 0.297 0.000 0.802 187 Q N 0.410 120.352 119.800 0.237 0.000 2.187 187 Q HA 0.110 4.372 4.340 -0.129 0.000 0.199 187 Q C 1.152 177.214 176.000 0.103 0.000 0.957 187 Q CA 0.585 56.473 55.803 0.141 0.000 0.857 187 Q CB -1.452 27.336 28.738 0.083 0.000 0.929 187 Q HN 0.074 nan 8.270 nan 0.000 0.453 188 A N 2.946 125.833 122.820 0.112 0.000 2.566 188 A HA 0.198 4.440 4.320 -0.129 0.000 0.245 188 A C -0.049 177.513 177.584 -0.037 0.000 1.056 188 A CA 0.164 52.149 52.037 -0.087 0.000 0.757 188 A CB -0.268 18.525 19.000 -0.344 0.000 0.979 188 A HN 0.385 nan 8.150 nan 0.000 0.508 189 D N 1.343 121.689 120.400 -0.091 0.000 2.525 189 D HA 0.234 4.797 4.640 -0.129 0.000 0.249 189 D C -0.112 176.128 176.300 -0.101 0.000 1.072 189 D CA -0.654 53.334 54.000 -0.020 0.000 1.067 189 D CB 0.334 41.135 40.800 0.002 0.000 1.282 189 D HN 0.294 nan 8.370 nan 0.000 0.587 190 D N -0.337 120.043 120.400 -0.032 0.000 2.190 190 D HA -0.115 4.448 4.640 -0.129 0.000 0.200 190 D C 2.014 178.262 176.300 -0.088 0.000 0.992 190 D CA 0.929 54.896 54.000 -0.056 0.000 0.854 190 D CB -0.034 40.761 40.800 -0.009 0.000 0.936 190 D HN 0.215 nan 8.370 nan 0.000 0.462 191 V N 0.363 120.233 119.914 -0.073 0.000 2.427 191 V HA -0.171 3.871 4.120 -0.129 0.000 0.248 191 V C 2.591 178.623 176.094 -0.103 0.000 1.051 191 V CA 0.869 63.128 62.300 -0.068 0.000 1.048 191 V CB -0.294 31.502 31.823 -0.045 0.000 0.666 191 V HN 0.062 nan 8.190 nan 0.000 0.456 192 V N -0.982 118.840 119.914 -0.153 0.000 2.283 192 V HA -0.246 3.796 4.120 -0.129 0.000 0.243 192 V C 2.579 178.485 176.094 -0.314 0.000 1.039 192 V CA 2.077 64.254 62.300 -0.205 0.000 1.016 192 V CB -0.708 30.983 31.823 -0.220 0.000 0.650 192 V HN 0.623 nan 8.190 nan 0.000 0.449 193 C N -0.312 118.666 119.300 -0.538 0.000 2.385 193 C HA -0.259 4.124 4.460 -0.129 0.000 0.275 193 C C 2.846 177.740 174.990 -0.160 0.000 1.199 193 C CA 1.702 60.363 59.018 -0.595 0.000 1.782 193 C CB -1.008 26.414 27.740 -0.531 0.000 2.068 193 C HN 0.630 nan 8.230 nan 0.000 0.471 194 Q N 1.519 121.244 119.800 -0.124 0.000 1.993 194 Q HA -0.165 4.097 4.340 -0.129 0.000 0.202 194 Q C 2.157 178.138 176.000 -0.031 0.000 0.984 194 Q CA 2.091 57.864 55.803 -0.050 0.000 0.837 194 Q CB -0.540 28.172 28.738 -0.044 0.000 0.902 194 Q HN 0.669 nan 8.270 nan 0.000 0.423 195 K N -0.804 119.568 120.400 -0.046 0.000 2.000 195 K HA -0.197 4.046 4.320 -0.129 0.000 0.218 195 K C 1.928 178.525 176.600 -0.004 0.000 1.053 195 K CA 2.274 58.545 56.287 -0.026 0.000 0.946 195 K CB -0.544 31.936 32.500 -0.034 0.000 0.723 195 K HN 0.148 nan 8.250 nan 0.000 0.446 196 V N 1.442 121.358 119.914 0.003 0.000 2.282 196 V HA -0.286 3.756 4.120 -0.129 0.000 0.249 196 V C 2.371 178.498 176.094 0.054 0.000 1.057 196 V CA 2.069 64.398 62.300 0.047 0.000 1.032 196 V CB -0.455 31.447 31.823 0.131 0.000 0.645 196 V HN 0.368 nan 8.190 nan 0.000 0.447 197 L N 0.079 121.345 121.223 0.071 0.000 2.362 197 L HA -0.094 4.169 4.340 -0.129 0.000 0.219 197 L C 1.942 178.828 176.870 0.028 0.000 1.134 197 L CA 1.266 56.141 54.840 0.058 0.000 0.807 197 L CB -0.279 41.825 42.059 0.075 0.000 0.927 197 L HN 0.346 nan 8.230 nan 0.000 0.447 198 S N -1.145 114.566 115.700 0.019 0.000 2.557 198 S HA 0.126 4.519 4.470 -0.129 0.000 0.223 198 S C 0.291 174.897 174.600 0.010 0.000 0.969 198 S CA -0.224 57.983 58.200 0.011 0.000 0.927 198 S CB -0.050 63.153 63.200 0.005 0.000 0.806 198 S HN 0.311 nan 8.310 nan 0.000 0.489 199 N N 0.834 119.543 118.700 0.014 0.000 2.629 199 N HA 0.258 4.921 4.740 -0.129 0.000 0.277 199 N C 0.092 175.613 175.510 0.019 0.000 1.188 199 N CA -0.377 52.681 53.050 0.014 0.000 0.835 199 N CB 0.657 39.152 38.487 0.013 0.000 1.420 199 N HN -0.064 nan 8.380 nan 0.000 0.542 200 I N 2.305 122.886 120.570 0.018 0.000 2.399 200 I HA -0.196 3.897 4.170 -0.129 0.000 0.254 200 I C 1.347 177.482 176.117 0.030 0.000 1.146 200 I CA 1.410 62.723 61.300 0.023 0.000 1.412 200 I CB 0.012 38.024 38.000 0.020 0.000 1.076 200 I HN 0.536 nan 8.210 nan 0.000 0.432 201 D N 0.051 120.466 120.400 0.026 0.000 2.078 201 D HA -0.208 4.354 4.640 -0.129 0.000 0.193 201 D C 2.127 178.454 176.300 0.044 0.000 0.990 201 D CA 1.239 55.257 54.000 0.030 0.000 0.827 201 D CB -0.205 40.609 40.800 0.022 0.000 0.975 201 D HN 0.270 nan 8.370 nan 0.000 0.451 202 E N 0.564 120.787 120.200 0.038 0.000 2.065 202 E HA -0.190 4.082 4.350 -0.129 0.000 0.201 202 E C 2.197 178.828 176.600 0.050 0.000 1.016 202 E CA 0.731 57.157 56.400 0.044 0.000 0.818 202 E CB -0.543 29.175 29.700 0.030 0.000 0.749 202 E HN 0.231 nan 8.360 nan 0.000 0.453 203 L N 0.566 121.811 121.223 0.037 0.000 1.997 203 L HA -0.324 3.939 4.340 -0.129 0.000 0.216 203 L C 1.837 178.735 176.870 0.047 0.000 1.074 203 L CA 1.906 56.759 54.840 0.021 0.000 0.763 203 L CB -0.390 41.675 42.059 0.010 0.000 0.890 203 L HN 0.213 nan 8.230 nan 0.000 0.434 204 N N 0.159 118.909 118.700 0.083 0.000 2.149 204 N HA -0.176 4.487 4.740 -0.129 0.000 0.188 204 N C 1.772 177.393 175.510 0.187 0.000 1.019 204 N CA 1.516 54.664 53.050 0.163 0.000 0.857 204 N CB -0.475 38.102 38.487 0.149 0.000 0.997 204 N HN 0.550 nan 8.380 nan 0.000 0.426 205 A N 0.858 123.764 122.820 0.142 0.000 1.972 205 A HA -0.050 4.193 4.320 -0.129 0.000 0.219 205 A C 1.913 179.622 177.584 0.209 0.000 1.169 205 A CA 1.007 53.149 52.037 0.174 0.000 0.635 205 A CB -0.289 18.814 19.000 0.171 0.000 0.810 205 A HN 0.201 nan 8.150 nan 0.000 0.446 206 R N -0.718 119.878 120.500 0.161 0.000 2.423 206 R HA 0.282 4.545 4.340 -0.129 0.000 0.248 206 R C 0.382 176.781 176.300 0.165 0.000 1.019 206 R CA -0.024 56.193 56.100 0.195 0.000 1.119 206 R CB 0.081 30.413 30.300 0.052 0.000 1.176 206 R HN 0.446 nan 8.270 nan 0.000 0.526 207 I N -2.456 118.157 120.570 0.072 0.000 4.193 207 I HA -0.007 4.086 4.170 -0.129 0.000 0.287 207 I C 0.844 176.817 176.117 -0.240 0.000 1.175 207 I CA 0.655 61.880 61.300 -0.126 0.000 1.320 207 I CB -0.245 37.577 38.000 -0.297 0.000 1.523 207 I HN 0.073 nan 8.210 nan 0.000 0.450 208 Y N 1.790 122.074 120.300 -0.026 0.000 2.266 208 Y HA 0.058 4.534 4.550 -0.124 0.000 0.294 208 Y C 2.279 178.138 175.900 -0.069 0.000 1.127 208 Y CA 1.360 59.402 58.100 -0.097 0.000 1.140 208 Y CB -0.473 37.846 38.460 -0.233 0.000 1.071 208 Y HN 0.173 nan 8.280 nan 0.000 0.525 209 N N -0.724 117.988 118.700 0.019 0.000 2.148 209 N HA 0.005 4.668 4.740 -0.129 0.000 0.186 209 N C -0.680 174.483 175.510 -0.578 0.000 1.031 209 N CA 1.004 53.844 53.050 -0.350 0.000 0.848 209 N CB -0.019 38.230 38.487 -0.396 0.000 1.005 209 N HN 0.058 nan 8.380 nan 0.000 0.427 210 F N -0.295 119.747 119.950 0.154 0.000 2.578 210 F HA 0.471 4.920 4.527 -0.130 0.000 0.311 210 F C -2.376 173.546 175.800 0.203 0.000 1.094 210 F CA -2.502 55.592 58.000 0.157 0.000 0.923 210 F CB 2.332 41.400 39.000 0.112 0.000 1.230 210 F HN -0.207 nan 8.300 nan 0.000 0.450 211 P HA 0.215 nan 4.420 nan 0.000 0.276 211 P C -1.583 175.975 177.300 0.431 0.000 1.252 211 P CA -0.472 62.881 63.100 0.422 0.000 0.802 211 P CB 1.074 32.984 31.700 0.351 0.000 1.035 212 Q N -0.373 119.664 119.800 0.394 0.000 2.297 212 Q HA 0.413 4.676 4.340 -0.129 0.000 0.268 212 Q C -0.002 176.082 176.000 0.139 0.000 1.045 212 Q CA -0.893 55.044 55.803 0.224 0.000 0.861 212 Q CB 1.572 30.398 28.738 0.147 0.000 1.344 212 Q HN 0.387 nan 8.270 nan 0.000 0.452 213 S N 0.532 116.040 115.700 -0.319 0.000 2.560 213 S HA 0.008 4.401 4.470 -0.129 0.000 0.284 213 S C 0.890 175.472 174.600 -0.030 0.000 1.327 213 S CA -0.378 57.644 58.200 -0.298 0.000 1.055 213 S CB 0.282 63.116 63.200 -0.610 0.000 0.868 213 S HN 0.608 nan 8.310 nan 0.000 0.506 214 I N 4.646 125.255 120.570 0.065 0.000 2.916 214 I HA 0.183 4.275 4.170 -0.129 0.000 0.267 214 I C 0.358 176.522 176.117 0.078 0.000 1.263 214 I CA 0.644 62.012 61.300 0.113 0.000 1.471 214 I CB -0.446 37.656 38.000 0.169 0.000 1.089 214 I HN 0.601 nan 8.210 nan 0.000 0.468 215 L N 1.647 122.885 121.223 0.025 0.000 2.380 215 L HA 0.202 4.465 4.340 -0.129 0.000 0.273 215 L C 0.369 177.226 176.870 -0.022 0.000 1.138 215 L CA 0.040 54.887 54.840 0.012 0.000 0.832 215 L CB 0.318 42.362 42.059 -0.025 0.000 1.124 215 L HN -0.016 nan 8.230 nan 0.000 0.454 216 K N 1.477 121.882 120.400 0.008 0.000 2.156 216 K HA 0.350 4.593 4.320 -0.129 0.000 0.250 216 K C -0.839 175.772 176.600 0.018 0.000 0.955 216 K CA -0.997 55.299 56.287 0.016 0.000 0.855 216 K CB 1.465 33.987 32.500 0.037 0.000 1.101 216 K HN 0.554 nan 8.250 nan 0.000 0.434 217 D N -0.201 120.221 120.400 0.037 0.000 2.447 217 D HA 0.018 4.581 4.640 -0.129 0.000 0.265 217 D C 0.046 176.377 176.300 0.051 0.000 1.250 217 D CA -0.292 53.745 54.000 0.062 0.000 1.046 217 D CB 0.379 41.232 40.800 0.089 0.000 1.095 217 D HN 0.316 nan 8.370 nan 0.000 0.555 218 D N -1.599 118.833 120.400 0.054 0.000 2.363 218 D HA 0.000 4.563 4.640 -0.129 0.000 0.226 218 D C 0.518 176.838 176.300 0.032 0.000 1.020 218 D CA 0.327 54.350 54.000 0.038 0.000 0.892 218 D CB -0.322 40.499 40.800 0.036 0.000 0.900 218 D HN 0.377 nan 8.370 nan 0.000 0.531 219 N N 0.321 119.044 118.700 0.038 0.000 2.280 219 N HA -0.059 4.604 4.740 -0.129 0.000 0.192 219 N C -0.346 175.184 175.510 0.034 0.000 1.109 219 N CA 0.061 53.132 53.050 0.034 0.000 0.855 219 N CB 0.714 39.223 38.487 0.038 0.000 0.974 219 N HN -0.114 nan 8.380 nan 0.000 0.482 220 D N 0.826 121.248 120.400 0.036 0.000 3.068 220 D HA -0.119 4.444 4.640 -0.129 0.000 0.218 220 D C -0.675 175.651 176.300 0.043 0.000 1.145 220 D CA 1.016 55.038 54.000 0.037 0.000 0.896 220 D CB -0.950 39.869 40.800 0.031 0.000 1.105 220 D HN 0.295 nan 8.370 nan 0.000 0.423 221 K N 0.613 121.042 120.400 0.047 0.000 2.118 221 K HA 0.367 4.609 4.320 -0.129 0.000 0.267 221 K C 0.562 177.192 176.600 0.050 0.000 0.991 221 K CA -0.683 55.636 56.287 0.054 0.000 0.916 221 K CB 1.144 33.677 32.500 0.055 0.000 1.041 221 K HN -0.026 nan 8.250 nan 0.000 0.455 222 K N 1.667 122.103 120.400 0.059 0.000 2.485 222 K HA 0.046 4.289 4.320 -0.129 0.000 0.277 222 K C 0.122 176.734 176.600 0.020 0.000 0.990 222 K CA 0.168 56.483 56.287 0.046 0.000 0.994 222 K CB 0.319 32.867 32.500 0.081 0.000 0.906 222 K HN 0.404 nan 8.250 nan 0.000 0.488 223 I N 2.978 123.527 120.570 -0.034 0.000 2.471 223 I HA -0.059 4.034 4.170 -0.129 0.000 0.286 223 I C 0.791 176.866 176.117 -0.071 0.000 1.079 223 I CA -0.148 61.121 61.300 -0.052 0.000 1.398 223 I CB 0.524 38.418 38.000 -0.176 0.000 1.403 223 I HN 0.574 nan 8.210 nan 0.000 0.530 224 N N 5.744 124.471 118.700 0.045 0.000 2.442 224 N HA -0.009 4.653 4.740 -0.129 0.000 0.265 224 N C 0.591 176.202 175.510 0.168 0.000 1.138 224 N CA 0.066 53.167 53.050 0.085 0.000 0.956 224 N CB 0.742 39.307 38.487 0.129 0.000 1.067 224 N HN 0.415 nan 8.380 nan 0.000 0.474 225 Y N 3.815 124.222 120.300 0.178 0.000 2.053 225 Y HA -0.307 4.167 4.550 -0.127 0.000 0.277 225 Y C 2.054 178.098 175.900 0.240 0.000 1.159 225 Y CA 1.976 60.182 58.100 0.177 0.000 1.125 225 Y CB -0.857 37.632 38.460 0.049 0.000 0.969 225 Y HN 0.702 nan 8.280 nan 0.000 0.492 226 Y N 1.137 121.598 120.300 0.269 0.000 2.049 226 Y HA -0.316 4.156 4.550 -0.129 0.000 0.277 226 Y C 2.241 178.267 175.900 0.210 0.000 1.143 226 Y CA 2.022 60.238 58.100 0.194 0.000 1.115 226 Y CB -0.686 37.868 38.460 0.157 0.000 0.975 226 Y HN 0.138 nan 8.280 nan 0.000 0.487 227 D N 0.110 120.703 120.400 0.323 0.000 2.156 227 D HA -0.294 4.269 4.640 -0.129 0.000 0.190 227 D C 2.072 178.430 176.300 0.097 0.000 0.998 227 D CA 2.046 56.151 54.000 0.174 0.000 0.842 227 D CB -1.252 39.679 40.800 0.219 0.000 0.974 227 D HN 0.439 nan 8.370 nan 0.000 0.447 228 F N 0.897 120.892 119.950 0.074 0.000 2.063 228 F HA -0.253 4.191 4.527 -0.138 0.000 0.298 228 F C 2.225 178.053 175.800 0.047 0.000 1.109 228 F CA 1.237 59.279 58.000 0.071 0.000 1.212 228 F CB -0.328 38.752 39.000 0.132 0.000 0.973 228 F HN -0.065 nan 8.300 nan 0.000 0.480 229 L N 0.252 121.632 121.223 0.262 0.000 2.275 229 L HA -0.078 4.184 4.340 -0.129 0.000 0.215 229 L C 2.214 179.021 176.870 -0.104 0.000 1.119 229 L CA 2.139 57.065 54.840 0.144 0.000 0.790 229 L CB -1.019 41.205 42.059 0.275 0.000 0.919 229 L HN 0.454 nan 8.230 nan 0.000 0.443 230 T N -5.365 109.068 114.554 -0.203 0.000 3.105 230 T HA 0.151 4.424 4.350 -0.129 0.000 0.253 230 T C 1.273 175.846 174.700 -0.212 0.000 1.047 230 T CA 0.102 62.047 62.100 -0.259 0.000 0.944 230 T CB 0.352 68.940 68.868 -0.466 0.000 1.016 230 T HN 0.277 nan 8.240 nan 0.000 0.544 231 Q N 0.199 119.858 119.800 -0.235 0.000 2.089 231 Q HA 0.285 4.548 4.340 -0.129 0.000 0.227 231 Q C 0.511 176.324 176.000 -0.311 0.000 0.774 231 Q CA -0.020 55.650 55.803 -0.222 0.000 0.960 231 Q CB 1.389 30.029 28.738 -0.163 0.000 1.179 231 Q HN 0.425 nan 8.270 nan 0.000 0.460 232 T N 0.169 114.444 114.554 -0.466 0.000 2.898 232 T HA 0.134 4.407 4.350 -0.129 0.000 0.301 232 T C 0.534 175.028 174.700 -0.344 0.000 1.049 232 T CA 0.049 61.801 62.100 -0.580 0.000 1.095 232 T CB 0.368 68.720 68.868 -0.861 0.000 0.976 232 T HN 0.188 nan 8.240 nan 0.000 0.539 233 N N 2.838 121.369 118.700 -0.282 0.000 2.197 233 N HA 0.048 4.711 4.740 -0.129 0.000 0.228 233 N C -0.208 175.183 175.510 -0.199 0.000 1.212 233 N CA -0.271 52.657 53.050 -0.203 0.000 0.883 233 N CB 0.120 38.521 38.487 -0.143 0.000 1.107 233 N HN 0.511 nan 8.380 nan 0.000 0.519 234 N N 2.531 121.076 118.700 -0.259 0.000 2.406 234 N HA -0.039 4.624 4.740 -0.129 0.000 0.274 234 N C 1.177 176.501 175.510 -0.309 0.000 1.249 234 N CA 0.185 53.079 53.050 -0.261 0.000 0.951 234 N CB 0.679 38.967 38.487 -0.332 0.000 1.241 234 N HN -0.059 nan 8.380 nan 0.000 0.485 235 K N 2.673 122.949 120.400 -0.207 0.000 2.218 235 K HA -0.160 4.083 4.320 -0.129 0.000 0.205 235 K C 0.375 176.834 176.600 -0.234 0.000 1.046 235 K CA 1.202 57.379 56.287 -0.184 0.000 0.933 235 K CB 0.266 32.700 32.500 -0.111 0.000 0.728 235 K HN 0.608 nan 8.250 nan 0.000 0.454 236 D N -0.124 120.090 120.400 -0.310 0.000 2.103 236 D HA -0.145 4.418 4.640 -0.129 0.000 0.199 236 D C 2.064 177.902 176.300 -0.770 0.000 0.978 236 D CA 0.844 54.615 54.000 -0.382 0.000 0.829 236 D CB -0.696 39.972 40.800 -0.219 0.000 0.981 236 D HN 0.207 nan 8.370 nan 0.000 0.464 237 C N 1.089 119.553 119.300 -1.394 0.000 2.413 237 C HA -0.106 4.276 4.460 -0.129 0.000 0.276 237 C C 2.896 177.622 174.990 -0.441 0.000 1.236 237 C CA 0.465 58.737 59.018 -1.244 0.000 1.735 237 C CB -1.273 25.605 27.740 -1.436 0.000 2.031 237 C HN 0.265 nan 8.230 nan 0.000 0.474 238 L N 0.683 121.690 121.223 -0.361 0.000 2.042 238 L HA -0.138 4.124 4.340 -0.129 0.000 0.210 238 L C 2.507 179.305 176.870 -0.120 0.000 1.076 238 L CA 2.044 56.768 54.840 -0.194 0.000 0.749 238 L CB -0.940 41.005 42.059 -0.189 0.000 0.893 238 L HN 0.365 nan 8.230 nan 0.000 0.432 239 D N 0.365 120.687 120.400 -0.129 0.000 2.104 239 D HA -0.193 4.370 4.640 -0.129 0.000 0.194 239 D C 2.192 178.486 176.300 -0.010 0.000 0.994 239 D CA 1.680 55.645 54.000 -0.059 0.000 0.830 239 D CB -0.054 40.717 40.800 -0.049 0.000 0.959 239 D HN 0.338 nan 8.370 nan 0.000 0.452 240 A N 0.433 123.247 122.820 -0.011 0.000 2.067 240 A HA -0.066 4.176 4.320 -0.129 0.000 0.219 240 A C 2.283 179.915 177.584 0.080 0.000 1.158 240 A CA 0.547 52.620 52.037 0.060 0.000 0.661 240 A CB -0.543 18.538 19.000 0.134 0.000 0.801 240 A HN 0.220 nan 8.150 nan 0.000 0.452 241 L N -0.488 120.780 121.223 0.074 0.000 1.988 241 L HA -0.108 4.155 4.340 -0.129 0.000 0.207 241 L C 2.326 179.313 176.870 0.196 0.000 1.071 241 L CA 1.255 56.177 54.840 0.136 0.000 0.744 241 L CB -0.323 41.810 42.059 0.123 0.000 0.893 241 L HN 0.395 nan 8.230 nan 0.000 0.433 242 L N -0.559 120.754 121.223 0.150 0.000 2.349 242 L HA -0.248 4.015 4.340 -0.129 0.000 0.220 242 L C 2.576 179.541 176.870 0.158 0.000 1.130 242 L CA 1.023 55.971 54.840 0.180 0.000 0.791 242 L CB -0.535 41.559 42.059 0.059 0.000 0.918 242 L HN 0.328 nan 8.230 nan 0.000 0.444 243 R N -0.097 120.469 120.500 0.110 0.000 2.105 243 R HA 0.013 4.276 4.340 -0.129 0.000 0.214 243 R C 2.100 178.437 176.300 0.062 0.000 1.091 243 R CA 0.527 56.672 56.100 0.077 0.000 1.007 243 R CB 0.307 30.643 30.300 0.059 0.000 0.912 243 R HN 0.142 nan 8.270 nan 0.000 0.450 244 I N 0.143 120.751 120.570 0.062 0.000 3.035 244 I HA -0.113 3.980 4.170 -0.129 0.000 0.271 244 I C 1.782 177.886 176.117 -0.022 0.000 1.190 244 I CA 0.581 61.888 61.300 0.011 0.000 1.472 244 I CB -1.081 36.917 38.000 -0.003 0.000 1.116 244 I HN 0.184 nan 8.210 nan 0.000 0.443 245 Y N 3.693 123.937 120.300 -0.094 0.000 2.069 245 Y HA -0.217 4.274 4.550 -0.099 0.000 0.278 245 Y C -0.562 175.210 175.900 -0.214 0.000 1.175 245 Y CA 2.360 60.319 58.100 -0.235 0.000 1.134 245 Y CB -1.660 36.460 38.460 -0.568 0.000 0.965 245 Y HN 0.127 nan 8.280 nan 0.000 0.498 246 P HA -0.127 nan 4.420 nan 0.000 0.222 246 P C 0.745 177.962 177.300 -0.138 0.000 1.147 246 P CA 1.726 64.778 63.100 -0.080 0.000 0.790 246 P CB -0.070 31.657 31.700 0.044 0.000 0.780 247 R N -0.963 119.461 120.500 -0.127 0.000 2.313 247 R HA 0.160 4.423 4.340 -0.129 0.000 0.199 247 R C 0.672 176.881 176.300 -0.151 0.000 0.958 247 R CA 0.125 56.161 56.100 -0.107 0.000 1.047 247 R CB -0.436 29.821 30.300 -0.071 0.000 0.955 247 R HN 0.297 nan 8.270 nan 0.000 0.481 248 I N 2.345 122.769 120.570 -0.243 0.000 2.416 248 I HA -0.018 4.075 4.170 -0.129 0.000 0.288 248 I C -0.037 175.940 176.117 -0.233 0.000 1.051 248 I CA 0.080 61.221 61.300 -0.264 0.000 1.375 248 I CB 0.714 38.480 38.000 -0.389 0.000 1.407 248 I HN -0.164 nan 8.210 nan 0.000 0.516 249 D N 7.655 127.954 120.400 -0.168 0.000 2.375 249 D HA 0.198 4.761 4.640 -0.129 0.000 0.259 249 D C 0.802 177.035 176.300 -0.112 0.000 1.235 249 D CA -0.469 53.457 54.000 -0.123 0.000 0.924 249 D CB 0.911 41.662 40.800 -0.082 0.000 1.143 249 D HN 0.287 nan 8.370 nan 0.000 0.529 250 M N 1.879 121.409 119.600 -0.116 0.000 2.144 250 M HA -0.170 4.232 4.480 -0.129 0.000 0.260 250 M C 1.211 177.505 176.300 -0.010 0.000 1.067 250 M CA 1.190 56.418 55.300 -0.120 0.000 1.095 250 M CB -1.060 31.513 32.600 -0.045 0.000 1.365 250 M HN 0.298 nan 8.290 nan 0.000 0.406 251 N N 0.527 119.253 118.700 0.043 0.000 2.120 251 N HA -0.147 4.515 4.740 -0.129 0.000 0.188 251 N C 1.679 177.230 175.510 0.068 0.000 1.024 251 N CA 1.216 54.322 53.050 0.093 0.000 0.852 251 N CB -0.354 38.164 38.487 0.052 0.000 1.003 251 N HN 0.449 nan 8.380 nan 0.000 0.424 252 K N 0.622 121.028 120.400 0.011 0.000 2.025 252 K HA 0.045 4.287 4.320 -0.129 0.000 0.207 252 K C 1.896 178.489 176.600 -0.012 0.000 1.049 252 K CA 0.808 57.096 56.287 0.002 0.000 0.933 252 K CB -0.152 32.336 32.500 -0.019 0.000 0.714 252 K HN 0.038 nan 8.250 nan 0.000 0.438 253 I N 0.456 120.978 120.570 -0.079 0.000 2.208 253 I HA -0.316 3.777 4.170 -0.129 0.000 0.245 253 I C 1.940 177.987 176.117 -0.116 0.000 1.097 253 I CA 1.653 62.870 61.300 -0.139 0.000 1.363 253 I CB -0.296 37.560 38.000 -0.241 0.000 1.051 253 I HN 0.318 nan 8.210 nan 0.000 0.413 254 H N -1.074 118.013 119.070 0.029 0.000 2.389 254 H HA -0.152 4.332 4.556 -0.120 0.000 0.299 254 H C 2.540 177.931 175.328 0.105 0.000 1.081 254 H CA 1.508 57.619 56.048 0.105 0.000 1.345 254 H CB 0.006 29.885 29.762 0.196 0.000 1.393 254 H HN 0.243 nan 8.280 nan 0.000 0.520 255 S N 0.350 116.157 115.700 0.179 0.000 2.356 255 S HA -0.166 4.226 4.470 -0.129 0.000 0.223 255 S C 2.131 176.774 174.600 0.071 0.000 1.032 255 S CA 1.308 59.575 58.200 0.112 0.000 1.005 255 S CB -0.355 62.888 63.200 0.072 0.000 0.867 255 S HN 0.333 nan 8.310 nan 0.000 0.449 256 I N 1.645 122.236 120.570 0.036 0.000 2.151 256 I HA -0.229 3.864 4.170 -0.129 0.000 0.243 256 I C 2.236 178.376 176.117 0.039 0.000 1.080 256 I CA 1.575 62.880 61.300 0.008 0.000 1.339 256 I CB -0.381 37.606 38.000 -0.023 0.000 1.039 256 I HN 0.388 nan 8.210 nan 0.000 0.409 257 I N 0.210 120.789 120.570 0.015 0.000 2.226 257 I HA -0.287 3.806 4.170 -0.129 0.000 0.245 257 I C 1.980 178.111 176.117 0.023 0.000 1.100 257 I CA 1.397 62.678 61.300 -0.032 0.000 1.374 257 I CB -0.756 37.088 38.000 -0.260 0.000 1.057 257 I HN 0.267 nan 8.210 nan 0.000 0.413 258 D N 0.986 121.448 120.400 0.103 0.000 2.178 258 D HA -0.118 4.445 4.640 -0.129 0.000 0.201 258 D C 1.318 177.653 176.300 0.059 0.000 0.980 258 D CA 1.034 55.109 54.000 0.125 0.000 0.842 258 D CB -0.317 40.571 40.800 0.147 0.000 0.948 258 D HN 0.366 nan 8.370 nan 0.000 0.472 259 N N 0.392 119.121 118.700 0.049 0.000 2.295 259 N HA 0.010 4.673 4.740 -0.129 0.000 0.221 259 N C -0.388 175.130 175.510 0.013 0.000 1.129 259 N CA 0.150 53.213 53.050 0.022 0.000 0.836 259 N CB 0.714 39.217 38.487 0.026 0.000 1.040 259 N HN -0.027 nan 8.380 nan 0.000 0.494 260 T N 1.896 116.464 114.554 0.024 0.000 2.761 260 T HA 0.154 4.427 4.350 -0.129 0.000 0.296 260 T C -1.375 173.256 174.700 -0.115 0.000 0.934 260 T CA -1.061 61.035 62.100 -0.006 0.000 1.091 260 T CB 1.894 70.814 68.868 0.086 0.000 0.896 260 T HN 0.029 nan 8.240 nan 0.000 0.515 261 P HA 0.010 nan 4.420 nan 0.000 0.216 261 P C 0.586 177.525 177.300 -0.601 0.000 1.153 261 P CA 1.156 63.956 63.100 -0.500 0.000 0.848 261 P CB 0.124 31.394 31.700 -0.717 0.000 0.787 262 F N -3.551 116.450 119.950 0.085 0.000 2.711 262 F HA 0.327 4.776 4.527 -0.130 0.000 0.296 262 F C 1.272 177.047 175.800 -0.041 0.000 1.096 262 F CA -0.500 57.562 58.000 0.103 0.000 1.280 262 F CB -0.684 38.460 39.000 0.240 0.000 1.060 262 F HN -0.256 nan 8.300 nan 0.000 0.608 263 M N 2.500 122.032 119.600 -0.113 0.000 2.256 263 M HA -0.070 4.332 4.480 -0.129 0.000 0.392 263 M C 0.911 177.101 176.300 -0.182 0.000 1.406 263 M CA 0.057 55.068 55.300 -0.481 0.000 0.861 263 M CB 0.428 32.768 32.600 -0.433 0.000 1.977 263 M HN 0.325 nan 8.290 nan 0.000 0.492 264 S N 3.804 119.407 115.700 -0.161 0.000 2.580 264 S HA 0.018 4.411 4.470 -0.129 0.000 0.261 264 S C 0.853 175.459 174.600 0.011 0.000 1.366 264 S CA -0.251 57.926 58.200 -0.037 0.000 0.996 264 S CB 0.826 64.020 63.200 -0.010 0.000 0.902 264 S HN 0.845 nan 8.310 nan 0.000 0.566 265 E N 0.361 120.580 120.200 0.031 0.000 2.072 265 E HA -0.069 4.204 4.350 -0.129 0.000 0.190 265 E C 1.830 178.482 176.600 0.087 0.000 0.982 265 E CA 1.008 57.442 56.400 0.056 0.000 0.803 265 E CB -0.528 29.195 29.700 0.039 0.000 0.755 265 E HN 0.790 nan 8.360 nan 0.000 0.453 266 I N 0.317 120.929 120.570 0.070 0.000 2.208 266 I HA -0.294 3.798 4.170 -0.129 0.000 0.245 266 I C 2.233 178.413 176.117 0.106 0.000 1.097 266 I CA 1.929 63.272 61.300 0.071 0.000 1.363 266 I CB -0.456 37.566 38.000 0.035 0.000 1.051 266 I HN 0.096 nan 8.210 nan 0.000 0.413 267 H N 0.906 119.987 119.070 0.018 0.000 2.293 267 H HA -0.133 4.345 4.556 -0.130 0.000 0.300 267 H C 2.228 177.630 175.328 0.123 0.000 1.082 267 H CA 2.312 58.388 56.048 0.046 0.000 1.308 267 H CB -0.047 29.675 29.762 -0.068 0.000 1.375 267 H HN 0.278 nan 8.280 nan 0.000 0.495 268 K N -0.119 120.415 120.400 0.223 0.000 2.127 268 K HA -0.228 4.015 4.320 -0.129 0.000 0.208 268 K C 1.959 178.688 176.600 0.215 0.000 1.047 268 K CA 1.991 58.370 56.287 0.153 0.000 0.927 268 K CB -0.089 32.497 32.500 0.143 0.000 0.716 268 K HN 0.703 nan 8.250 nan 0.000 0.450 269 E N -0.279 120.098 120.200 0.295 0.000 2.442 269 E HA -0.107 4.166 4.350 -0.129 0.000 0.195 269 E C 1.752 178.480 176.600 0.213 0.000 1.030 269 E CA 0.161 56.775 56.400 0.358 0.000 0.869 269 E CB -0.246 29.564 29.700 0.183 0.000 0.857 269 E HN 0.269 nan 8.360 nan 0.000 0.505 270 F N 2.014 121.962 119.950 -0.004 0.000 2.146 270 F HA 0.016 4.469 4.527 -0.123 0.000 0.298 270 F C 1.713 177.477 175.800 -0.060 0.000 1.096 270 F CA 1.199 59.142 58.000 -0.095 0.000 1.275 270 F CB -0.024 38.823 39.000 -0.256 0.000 1.008 270 F HN -0.058 nan 8.300 nan 0.000 0.480 271 L N -0.524 120.616 121.223 -0.137 0.000 2.072 271 L HA -0.190 4.073 4.340 -0.129 0.000 0.205 271 L C 2.479 179.280 176.870 -0.115 0.000 1.079 271 L CA 1.498 56.222 54.840 -0.193 0.000 0.752 271 L CB -1.115 40.928 42.059 -0.026 0.000 0.906 271 L HN 0.174 nan 8.230 nan 0.000 0.436 272 H N -0.593 118.503 119.070 0.044 0.000 2.265 272 H HA -0.199 4.279 4.556 -0.130 0.000 0.293 272 H C 2.369 177.754 175.328 0.095 0.000 1.089 272 H CA 2.280 58.429 56.048 0.168 0.000 1.244 272 H CB -0.253 29.549 29.762 0.067 0.000 1.355 272 H HN 0.219 nan 8.280 nan 0.000 0.485 273 T N 0.734 115.350 114.554 0.104 0.000 2.652 273 T HA -0.188 4.084 4.350 -0.129 0.000 0.267 273 T C 2.059 176.712 174.700 -0.079 0.000 1.039 273 T CA 1.442 63.541 62.100 -0.002 0.000 1.153 273 T CB -0.150 68.684 68.868 -0.057 0.000 0.863 273 T HN 0.173 nan 8.240 nan 0.000 0.428 274 M N 0.669 120.123 119.600 -0.242 0.000 2.149 274 M HA 0.047 4.450 4.480 -0.129 0.000 0.261 274 M C 2.298 178.534 176.300 -0.105 0.000 1.064 274 M CA 1.273 56.413 55.300 -0.267 0.000 1.102 274 M CB -1.420 30.856 32.600 -0.541 0.000 1.369 274 M HN 0.239 nan 8.290 nan 0.000 0.408 275 L N -0.436 120.738 121.223 -0.083 0.000 2.056 275 L HA -0.229 4.034 4.340 -0.129 0.000 0.207 275 L C 2.127 178.963 176.870 -0.057 0.000 1.078 275 L CA 0.979 55.768 54.840 -0.086 0.000 0.749 275 L CB -0.603 41.367 42.059 -0.148 0.000 0.901 275 L HN 0.237 nan 8.230 nan 0.000 0.433 276 D N -0.233 120.180 120.400 0.022 0.000 2.104 276 D HA -0.185 4.378 4.640 -0.129 0.000 0.194 276 D C 2.159 178.465 176.300 0.011 0.000 0.994 276 D CA 1.095 55.125 54.000 0.050 0.000 0.830 276 D CB -0.017 40.850 40.800 0.111 0.000 0.959 276 D HN 0.267 nan 8.370 nan 0.000 0.452 277 E N 0.753 120.947 120.200 -0.010 0.000 2.031 277 E HA -0.135 4.137 4.350 -0.129 0.000 0.193 277 E C 2.276 178.851 176.600 -0.041 0.000 0.994 277 E CA 0.675 57.061 56.400 -0.024 0.000 0.800 277 E CB -0.292 29.381 29.700 -0.045 0.000 0.752 277 E HN 0.364 nan 8.360 nan 0.000 0.447 278 R N 0.782 121.248 120.500 -0.058 0.000 2.080 278 R HA -0.151 4.111 4.340 -0.129 0.000 0.236 278 R C 2.401 178.671 176.300 -0.050 0.000 1.137 278 R CA 1.655 57.711 56.100 -0.074 0.000 0.943 278 R CB -0.352 29.891 30.300 -0.095 0.000 0.846 278 R HN -0.009 nan 8.270 nan 0.000 0.431 279 K N 1.157 121.527 120.400 -0.049 0.000 2.074 279 K HA -0.161 4.082 4.320 -0.129 0.000 0.209 279 K C 2.099 178.718 176.600 0.032 0.000 1.048 279 K CA 2.285 58.555 56.287 -0.027 0.000 0.926 279 K CB -0.357 32.111 32.500 -0.054 0.000 0.713 279 K HN 0.166 nan 8.250 nan 0.000 0.444 280 S N -0.540 115.180 115.700 0.032 0.000 2.371 280 S HA -0.008 4.384 4.470 -0.129 0.000 0.221 280 S C 1.690 176.341 174.600 0.085 0.000 1.036 280 S CA 0.712 58.951 58.200 0.065 0.000 0.965 280 S CB -0.163 63.070 63.200 0.055 0.000 0.845 280 S HN 0.401 nan 8.310 nan 0.000 0.475 281 K N -0.114 120.322 120.400 0.060 0.000 2.379 281 K HA 0.389 4.631 4.320 -0.129 0.000 0.194 281 K C 1.214 177.921 176.600 0.177 0.000 1.031 281 K CA 0.474 56.821 56.287 0.101 0.000 1.037 281 K CB 0.130 32.630 32.500 -0.000 0.000 0.824 281 K HN 0.440 nan 8.250 nan 0.000 0.516 282 I N -0.430 120.207 120.570 0.111 0.000 3.534 282 I HA -0.054 4.039 4.170 -0.129 0.000 0.251 282 I C 1.559 177.733 176.117 0.096 0.000 1.136 282 I CA -0.030 61.358 61.300 0.147 0.000 1.475 282 I CB 0.065 38.120 38.000 0.092 0.000 1.526 282 I HN -0.104 nan 8.210 nan 0.000 0.454 283 I N 1.340 121.957 120.570 0.078 0.000 2.099 283 I HA -0.270 3.822 4.170 -0.129 0.000 0.239 283 I C 2.134 178.364 176.117 0.188 0.000 1.066 283 I CA 1.773 63.146 61.300 0.121 0.000 1.324 283 I CB -1.495 36.562 38.000 0.095 0.000 1.037 283 I HN 0.261 nan 8.210 nan 0.000 0.401 284 D N 1.227 121.744 120.400 0.196 0.000 2.137 284 D HA -0.154 4.409 4.640 -0.129 0.000 0.189 284 D C 2.436 178.800 176.300 0.108 0.000 0.998 284 D CA 1.453 55.569 54.000 0.193 0.000 0.839 284 D CB -0.538 40.359 40.800 0.162 0.000 0.962 284 D HN 0.137 nan 8.370 nan 0.000 0.446 285 V N 1.617 121.591 119.914 0.099 0.000 2.220 285 V HA -0.319 3.723 4.120 -0.129 0.000 0.250 285 V C 2.577 178.672 176.094 0.001 0.000 1.056 285 V CA 2.432 64.769 62.300 0.061 0.000 1.016 285 V CB -1.144 30.747 31.823 0.112 0.000 0.639 285 V HN 0.250 nan 8.190 nan 0.000 0.446 286 A N -0.919 121.900 122.820 -0.001 0.000 1.908 286 A HA -0.310 3.932 4.320 -0.129 0.000 0.218 286 A C 2.267 179.829 177.584 -0.036 0.000 1.181 286 A CA 2.142 54.157 52.037 -0.037 0.000 0.627 286 A CB -1.015 17.981 19.000 -0.007 0.000 0.818 286 A HN 0.771 nan 8.150 nan 0.000 0.445 287 H N -0.483 118.525 119.070 -0.103 0.000 2.319 287 H HA -0.134 4.383 4.556 -0.065 0.000 0.299 287 H C 2.105 177.288 175.328 -0.242 0.000 1.092 287 H CA 2.114 58.030 56.048 -0.219 0.000 1.302 287 H CB -0.199 29.274 29.762 -0.482 0.000 1.373 287 H HN 0.412 nan 8.280 nan 0.000 0.497 288 T N 0.787 115.195 114.554 -0.244 0.000 2.684 288 T HA -0.188 4.085 4.350 -0.129 0.000 0.267 288 T C 2.143 176.702 174.700 -0.235 0.000 1.036 288 T CA 1.747 63.696 62.100 -0.252 0.000 1.148 288 T CB -0.227 68.582 68.868 -0.099 0.000 0.863 288 T HN 0.411 nan 8.240 nan 0.000 0.436 289 R N 0.829 121.225 120.500 -0.173 0.000 2.073 289 R HA -0.044 4.218 4.340 -0.129 0.000 0.234 289 R C 2.596 178.783 176.300 -0.188 0.000 1.134 289 R CA 1.529 57.537 56.100 -0.153 0.000 0.952 289 R CB -0.557 29.669 30.300 -0.124 0.000 0.850 289 R HN 0.338 nan 8.270 nan 0.000 0.433 290 A N 1.234 123.921 122.820 -0.221 0.000 1.917 290 A HA -0.218 4.024 4.320 -0.129 0.000 0.219 290 A C 2.232 179.663 177.584 -0.255 0.000 1.182 290 A CA 1.781 53.685 52.037 -0.222 0.000 0.633 290 A CB -0.677 18.197 19.000 -0.211 0.000 0.819 290 A HN 0.489 nan 8.150 nan 0.000 0.448 291 I N -0.823 119.522 120.570 -0.376 0.000 2.286 291 I HA -0.212 3.880 4.170 -0.129 0.000 0.248 291 I C 2.487 178.485 176.117 -0.198 0.000 1.115 291 I CA 1.617 62.718 61.300 -0.331 0.000 1.392 291 I CB -0.110 37.626 38.000 -0.440 0.000 1.065 291 I HN 0.492 nan 8.210 nan 0.000 0.418 292 E N 0.490 120.584 120.200 -0.178 0.000 2.418 292 E HA -0.139 4.134 4.350 -0.129 0.000 0.197 292 E C 0.416 176.953 176.600 -0.105 0.000 1.026 292 E CA 0.396 56.722 56.400 -0.123 0.000 0.862 292 E CB 0.244 29.879 29.700 -0.109 0.000 0.799 292 E HN 0.237 nan 8.360 nan 0.000 0.518 293 L N 1.359 122.512 121.223 -0.116 0.000 2.719 293 L HA 0.217 4.479 4.340 -0.129 0.000 0.236 293 L C -0.930 175.888 176.870 -0.087 0.000 1.285 293 L CA 0.078 54.859 54.840 -0.098 0.000 1.222 293 L CB 0.713 42.709 42.059 -0.106 0.000 1.493 293 L HN -0.162 nan 8.230 nan 0.000 0.415 294 S N 0.082 115.736 115.700 -0.076 0.000 2.562 294 S HA 0.598 4.991 4.470 -0.129 0.000 0.274 294 S C -0.460 174.109 174.600 -0.051 0.000 1.160 294 S CA -0.783 57.380 58.200 -0.062 0.000 0.933 294 S CB 2.071 65.234 63.200 -0.063 0.000 1.100 294 S HN -0.034 nan 8.310 nan 0.000 0.468 295 L N 0.000 121.198 121.223 -0.042 0.000 2.949 295 L HA 0.000 4.263 4.340 -0.129 0.000 0.249 295 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 295 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502