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 2gth_1_A DATA FIRST_RESID 0 DATA SEQUENCE SSLENVVYNL VNAGHFDGRA GELPCAVIGE KVIAKIQNED VVVFKNNTPF DATA SEQUENCE PTNVAVELFA KRSIRPHPEL KLFRNLNIDV CWSHVLWDYA KDSVFCSSTY DATA SEQUENCE KVCKYTDLQC IESLNVLFDG RDNGALEAFK KCRNGVYINT TKIKSLSMIK DATA SEQUENCE GPQRADLNGV VVEKVGDSDV EFWFAVRKDG DDVIFSRTGS LEPSHXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXARG TIFTQSRLLS SFTPRSEMEK DFMDLDDDVF DATA SEQUENCE IAKYSLQDYA FEHVVYGSFN QKIIGGLHLL IGLARRQQKS NLVIQEFVTY DATA SEQUENCE DSSIHSYFIT DENSGSSKSV CTVIDLLLDD FVDIVKSLNL KCVSKVVNVN DATA SEQUENCE VDFKDFQFML WCNEEKVMTF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.555 174.600 -0.076 0.000 1.055 0 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 0 S CB 0.000 63.056 63.200 -0.240 0.000 0.593 1 S N 2.844 118.531 115.700 -0.022 0.000 2.624 1 S HA 0.545 5.015 4.470 0.000 0.000 0.263 1 S C 1.208 175.794 174.600 -0.024 0.000 1.287 1 S CA -0.418 57.767 58.200 -0.024 0.000 0.990 1 S CB 0.736 63.932 63.200 -0.006 0.000 0.950 1 S HN 1.403 nan 8.310 nan 0.000 0.561 2 L N 0.980 122.187 121.223 -0.026 0.000 1.994 2 L HA 0.021 4.361 4.340 0.000 0.000 0.208 2 L C 2.319 179.201 176.870 0.020 0.000 1.071 2 L CA 2.098 56.926 54.840 -0.021 0.000 0.745 2 L CB -1.556 40.491 42.059 -0.021 0.000 0.892 2 L HN 0.817 nan 8.230 nan 0.000 0.431 3 E N -0.087 120.131 120.200 0.031 0.000 2.130 3 E HA -0.250 4.100 4.350 0.000 0.000 0.196 3 E C 2.055 178.721 176.600 0.109 0.000 0.998 3 E CA 1.479 57.916 56.400 0.061 0.000 0.806 3 E CB -0.490 29.234 29.700 0.040 0.000 0.738 3 E HN 0.671 nan 8.360 nan 0.000 0.459 4 N N -0.419 118.336 118.700 0.092 0.000 2.250 4 N HA -0.095 4.645 4.740 0.000 0.000 0.181 4 N C 1.467 177.133 175.510 0.260 0.000 1.017 4 N CA 0.772 53.910 53.050 0.146 0.000 0.866 4 N CB 0.035 38.591 38.487 0.114 0.000 0.985 4 N HN -0.003 nan 8.380 nan 0.000 0.429 5 V N -0.065 119.955 119.914 0.176 0.000 2.270 5 V HA -0.165 3.955 4.120 0.000 0.000 0.245 5 V C 2.183 178.369 176.094 0.154 0.000 1.043 5 V CA 1.432 63.834 62.300 0.170 0.000 1.014 5 V CB -0.480 31.325 31.823 -0.030 0.000 0.645 5 V HN 0.200 nan 8.190 nan 0.000 0.447 6 V N -0.840 119.135 119.914 0.102 0.000 2.688 6 V HA -0.307 3.814 4.120 0.000 0.000 0.256 6 V C 2.075 178.229 176.094 0.100 0.000 1.084 6 V CA 2.299 64.651 62.300 0.085 0.000 1.103 6 V CB -1.001 30.865 31.823 0.071 0.000 0.688 6 V HN 0.684 nan 8.190 nan 0.000 0.480 7 Y N 1.253 121.575 120.300 0.035 0.000 2.184 7 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 7 Y C 2.455 178.354 175.900 -0.002 0.000 1.129 7 Y CA 1.955 60.064 58.100 0.015 0.000 1.144 7 Y CB -0.275 38.191 38.460 0.009 0.000 0.995 7 Y HN 0.265 nan 8.280 nan 0.000 0.513 8 N N 0.048 118.837 118.700 0.147 0.000 2.058 8 N HA -0.222 4.518 4.740 0.000 0.000 0.191 8 N C 1.772 177.242 175.510 -0.068 0.000 1.037 8 N CA 1.297 54.341 53.050 -0.011 0.000 0.848 8 N CB -0.391 38.073 38.487 -0.039 0.000 1.021 8 N HN 0.266 nan 8.380 nan 0.000 0.422 9 L N 1.631 122.863 121.223 0.015 0.000 2.034 9 L HA -0.191 4.149 4.340 0.000 0.000 0.217 9 L C 2.094 178.956 176.870 -0.014 0.000 1.077 9 L CA 1.545 56.401 54.840 0.027 0.000 0.769 9 L CB -0.555 41.546 42.059 0.069 0.000 0.890 9 L HN -0.012 nan 8.230 nan 0.000 0.435 10 V N -0.806 119.063 119.914 -0.074 0.000 2.591 10 V HA -0.183 3.937 4.120 0.000 0.000 0.249 10 V C 1.806 177.794 176.094 -0.178 0.000 1.053 10 V CA 2.023 64.254 62.300 -0.116 0.000 1.068 10 V CB -0.671 31.065 31.823 -0.145 0.000 0.689 10 V HN 0.549 nan 8.190 nan 0.000 0.462 11 N N -0.573 117.960 118.700 -0.279 0.000 2.348 11 N HA 0.234 4.974 4.740 0.000 0.000 0.183 11 N C 1.457 176.879 175.510 -0.147 0.000 1.094 11 N CA 0.780 53.675 53.050 -0.259 0.000 0.885 11 N CB 0.294 38.514 38.487 -0.445 0.000 1.065 11 N HN 0.394 nan 8.380 nan 0.000 0.472 12 A N -0.352 122.384 122.820 -0.140 0.000 2.192 12 A HA 0.564 4.884 4.320 0.000 0.000 0.208 12 A C 1.572 179.147 177.584 -0.015 0.000 1.220 12 A CA 0.703 52.670 52.037 -0.117 0.000 0.900 12 A CB 0.085 18.929 19.000 -0.259 0.000 0.937 12 A HN 0.211 nan 8.150 nan 0.000 0.487 13 G N -1.002 107.796 108.800 -0.004 0.000 2.176 13 G HA2 -0.133 3.827 3.960 0.000 0.000 0.232 13 G HA3 -0.133 3.827 3.960 0.000 0.000 0.232 13 G C 0.145 175.151 174.900 0.177 0.000 0.986 13 G CA 0.824 45.982 45.100 0.096 0.000 0.643 13 G HN 2.005 nan 8.290 nan 0.000 0.522 14 H N -3.954 115.096 119.070 -0.033 0.000 2.848 14 H HA 0.521 5.078 4.556 0.000 0.000 0.257 14 H C -1.131 174.217 175.328 0.032 0.000 1.477 14 H CA -1.021 55.006 56.048 -0.035 0.000 1.143 14 H CB -0.050 29.671 29.762 -0.068 0.000 1.820 14 H HN 0.499 nan 8.280 nan 0.000 0.594 15 F N 2.206 121.991 119.950 -0.274 0.000 2.434 15 F HA 0.238 4.765 4.527 0.000 0.000 0.358 15 F C 0.507 176.097 175.800 -0.350 0.000 1.136 15 F CA -0.203 57.642 58.000 -0.257 0.000 1.157 15 F CB 0.486 39.425 39.000 -0.101 0.000 1.167 15 F HN 0.605 nan 8.300 nan 0.000 0.539 16 D N 2.841 122.682 120.400 -0.931 0.000 2.240 16 D HA 0.120 4.760 4.640 0.000 0.000 0.206 16 D C 1.851 177.767 176.300 -0.639 0.000 0.963 16 D CA 1.453 55.074 54.000 -0.632 0.000 0.863 16 D CB 0.239 40.771 40.800 -0.447 0.000 0.973 16 D HN 0.790 nan 8.370 nan 0.000 0.501 17 G N 1.092 109.226 108.800 -1.109 0.000 2.144 17 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 17 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 17 G C 0.274 174.960 174.900 -0.357 0.000 0.988 17 G CA 0.221 44.901 45.100 -0.699 0.000 0.659 17 G HN 0.502 nan 8.290 nan 0.000 0.522 18 R N 0.074 120.370 120.500 -0.340 0.000 2.582 18 R HA 0.750 5.090 4.340 0.000 0.000 0.271 18 R C 0.553 176.771 176.300 -0.137 0.000 1.078 18 R CA 0.049 56.052 56.100 -0.161 0.000 1.127 18 R CB 0.824 31.078 30.300 -0.076 0.000 1.038 18 R HN 0.827 nan 8.270 nan 0.000 0.500 19 A N 1.106 123.844 122.820 -0.136 0.000 2.322 19 A HA 0.635 4.955 4.320 0.000 0.000 0.269 19 A C 0.419 177.747 177.584 -0.427 0.000 1.094 19 A CA 0.202 52.123 52.037 -0.193 0.000 0.807 19 A CB 0.389 19.302 19.000 -0.144 0.000 1.047 19 A HN 1.148 nan 8.150 nan 0.000 0.487 20 G N 0.397 108.886 108.800 -0.517 0.000 2.326 20 G HA2 0.380 4.340 3.960 0.000 0.000 0.478 20 G HA3 0.380 4.340 3.960 0.000 0.000 0.478 20 G C -1.256 173.226 174.900 -0.696 0.000 1.551 20 G CA -0.725 43.795 45.100 -0.967 0.000 0.946 20 G HN 0.808 nan 8.290 nan 0.000 0.671 21 E N -0.630 119.331 120.200 -0.397 0.000 2.336 21 E HA 0.748 5.099 4.350 0.000 0.000 0.267 21 E C -1.318 175.368 176.600 0.144 0.000 0.906 21 E CA -1.023 55.346 56.400 -0.052 0.000 0.781 21 E CB 2.842 32.518 29.700 -0.040 0.000 1.261 21 E HN 0.318 nan 8.360 nan 0.000 0.436 22 L N 2.050 123.373 121.223 0.167 0.000 2.464 22 L HA 0.399 4.740 4.340 0.000 0.000 0.266 22 L C -2.716 174.205 176.870 0.085 0.000 0.965 22 L CA -2.040 52.892 54.840 0.153 0.000 0.833 22 L CB 1.949 44.110 42.059 0.170 0.000 1.296 22 L HN 0.274 nan 8.230 nan 0.000 0.405 23 P HA 0.254 nan 4.420 nan 0.000 0.268 23 P C -0.966 176.359 177.300 0.041 0.000 1.204 23 P CA -0.106 63.019 63.100 0.042 0.000 0.768 23 P CB 0.539 32.260 31.700 0.034 0.000 0.842 24 C N 2.452 121.773 119.300 0.034 0.000 3.044 24 C HA 0.931 5.391 4.460 0.000 0.000 0.315 24 C C -0.278 174.728 174.990 0.027 0.000 1.320 24 C CA -0.417 58.622 59.018 0.034 0.000 1.582 24 C CB 1.668 29.429 27.740 0.036 0.000 2.039 24 C HN 0.595 nan 8.230 nan 0.000 0.466 25 A N 0.530 123.367 122.820 0.030 0.000 2.437 25 A HA 0.700 5.020 4.320 0.000 0.000 0.293 25 A C -1.467 176.136 177.584 0.032 0.000 1.038 25 A CA -0.225 51.827 52.037 0.025 0.000 0.708 25 A CB 0.930 19.943 19.000 0.022 0.000 1.251 25 A HN 0.739 nan 8.150 nan 0.000 0.409 26 V N 3.580 123.510 119.914 0.028 0.000 2.318 26 V HA 0.379 4.499 4.120 0.000 0.000 0.271 26 V C -0.857 175.253 176.094 0.027 0.000 1.030 26 V CA -0.082 62.239 62.300 0.035 0.000 0.844 26 V CB 0.581 32.422 31.823 0.030 0.000 1.015 26 V HN 0.639 nan 8.190 nan 0.000 0.460 27 I N 5.383 125.970 120.570 0.028 0.000 2.390 27 I HA 0.728 4.898 4.170 0.000 0.000 0.283 27 I C 0.912 177.039 176.117 0.018 0.000 1.016 27 I CA 0.595 61.907 61.300 0.019 0.000 1.151 27 I CB 0.924 38.932 38.000 0.014 0.000 1.293 27 I HN 0.760 nan 8.210 nan 0.000 0.458 28 G N 5.650 114.461 108.800 0.017 0.000 2.591 28 G HA2 -0.329 3.631 3.960 0.000 0.000 0.298 28 G HA3 -0.329 3.631 3.960 0.000 0.000 0.298 28 G C 0.794 175.708 174.900 0.023 0.000 1.195 28 G CA 0.648 45.757 45.100 0.015 0.000 0.989 28 G HN 0.754 nan 8.290 nan 0.000 0.551 29 E N 0.779 120.985 120.200 0.009 0.000 2.479 29 E HA 0.270 4.621 4.350 0.000 0.000 0.193 29 E C 0.688 177.283 176.600 -0.009 0.000 1.049 29 E CA 0.306 56.710 56.400 0.006 0.000 0.870 29 E CB 0.063 29.746 29.700 -0.028 0.000 0.944 29 E HN 0.514 nan 8.360 nan 0.000 0.492 30 K N 1.168 121.570 120.400 0.002 0.000 2.205 30 K HA 0.349 4.669 4.320 0.000 0.000 0.279 30 K C -0.972 175.665 176.600 0.062 0.000 1.027 30 K CA -0.568 55.724 56.287 0.008 0.000 0.932 30 K CB 2.252 34.752 32.500 0.000 0.000 1.032 30 K HN -0.104 nan 8.250 nan 0.000 0.466 31 V N 4.928 124.901 119.914 0.098 0.000 2.350 31 V HA 0.272 4.392 4.120 0.000 0.000 0.285 31 V C -0.604 175.541 176.094 0.086 0.000 1.014 31 V CA -0.852 61.523 62.300 0.124 0.000 0.831 31 V CB 0.852 32.805 31.823 0.216 0.000 1.000 31 V HN 0.567 nan 8.190 nan 0.000 0.433 32 I N 4.366 124.971 120.570 0.058 0.000 2.336 32 I HA 0.676 4.847 4.170 0.000 0.000 0.292 32 I C 0.583 176.726 176.117 0.042 0.000 0.991 32 I CA 0.016 61.342 61.300 0.043 0.000 1.227 32 I CB 1.721 39.739 38.000 0.030 0.000 1.366 32 I HN 0.672 nan 8.210 nan 0.000 0.466 33 A N 6.164 129.008 122.820 0.040 0.000 2.304 33 A HA 0.539 4.859 4.320 0.000 0.000 0.323 33 A C -0.112 177.490 177.584 0.030 0.000 1.195 33 A CA -0.758 51.302 52.037 0.038 0.000 0.826 33 A CB 0.474 19.497 19.000 0.038 0.000 1.184 33 A HN 0.643 nan 8.150 nan 0.000 0.496 34 K N 3.151 123.570 120.400 0.031 0.000 2.273 34 K HA 0.509 4.829 4.320 0.000 0.000 0.287 34 K C -1.271 175.345 176.600 0.027 0.000 1.089 34 K CA 0.098 56.401 56.287 0.026 0.000 0.909 34 K CB 0.057 32.572 32.500 0.025 0.000 1.123 34 K HN 0.664 nan 8.250 nan 0.000 0.473 35 I N 4.527 125.109 120.570 0.020 0.000 2.418 35 I HA 0.080 4.250 4.170 0.000 0.000 0.287 35 I C -0.332 175.793 176.117 0.013 0.000 1.008 35 I CA -0.642 60.668 61.300 0.016 0.000 1.104 35 I CB 1.843 39.848 38.000 0.008 0.000 1.264 35 I HN 0.688 nan 8.210 nan 0.000 0.438 36 Q N 3.963 123.772 119.800 0.015 0.000 2.475 36 Q HA -0.272 4.068 4.340 0.000 0.000 0.280 36 Q C 0.395 176.403 176.000 0.012 0.000 1.234 36 Q CA 0.997 56.807 55.803 0.013 0.000 0.873 36 Q CB -1.622 27.121 28.738 0.008 0.000 1.256 36 Q HN 0.857 nan 8.270 nan 0.000 0.475 37 N N -1.295 117.414 118.700 0.014 0.000 2.900 37 N HA -0.240 4.500 4.740 0.000 0.000 0.240 37 N C -0.541 174.976 175.510 0.012 0.000 0.953 37 N CA 1.723 54.780 53.050 0.013 0.000 0.950 37 N CB -0.244 38.249 38.487 0.011 0.000 1.102 37 N HN 0.709 nan 8.380 nan 0.000 0.593 38 E N 0.685 120.892 120.200 0.011 0.000 2.151 38 E HA 0.197 4.547 4.350 0.000 0.000 0.275 38 E C -1.199 175.408 176.600 0.012 0.000 0.936 38 E CA -0.743 55.663 56.400 0.010 0.000 0.777 38 E CB 0.685 30.390 29.700 0.008 0.000 1.108 38 E HN 0.083 nan 8.360 nan 0.000 0.401 39 D N 3.181 123.588 120.400 0.012 0.000 2.351 39 D HA 0.192 4.832 4.640 0.000 0.000 0.251 39 D C -0.716 175.592 176.300 0.014 0.000 1.137 39 D CA -0.014 53.995 54.000 0.015 0.000 0.879 39 D CB 1.869 42.677 40.800 0.014 0.000 1.181 39 D HN 0.177 nan 8.370 nan 0.000 0.448 40 V N 2.560 122.484 119.914 0.018 0.000 2.841 40 V HA 0.232 4.352 4.120 0.000 0.000 0.310 40 V C -0.834 175.274 176.094 0.024 0.000 1.090 40 V CA -0.706 61.605 62.300 0.017 0.000 0.930 40 V CB 2.339 34.172 31.823 0.015 0.000 1.014 40 V HN 0.264 nan 8.190 nan 0.000 0.425 41 V N 7.123 127.049 119.914 0.020 0.000 2.455 41 V HA 0.197 4.317 4.120 0.000 0.000 0.273 41 V C 1.023 177.138 176.094 0.035 0.000 1.045 41 V CA 0.766 63.081 62.300 0.025 0.000 0.976 41 V CB 1.362 33.188 31.823 0.005 0.000 0.993 41 V HN 0.957 nan 8.190 nan 0.000 0.475 42 V N 2.691 122.646 119.914 0.067 0.000 3.661 42 V HA 0.487 4.608 4.120 0.000 0.000 0.271 42 V C 0.051 176.237 176.094 0.154 0.000 1.315 42 V CA 0.281 62.635 62.300 0.090 0.000 1.072 42 V CB 0.074 31.952 31.823 0.091 0.000 0.830 42 V HN 0.555 nan 8.190 nan 0.000 0.443 43 F N 0.645 120.567 119.950 -0.048 0.000 2.635 43 F HA 0.672 5.199 4.527 0.000 0.000 0.314 43 F C -0.998 174.765 175.800 -0.062 0.000 1.119 43 F CA -1.130 56.811 58.000 -0.098 0.000 1.000 43 F CB 1.780 40.727 39.000 -0.089 0.000 1.278 43 F HN -0.128 nan 8.300 nan 0.000 0.446 44 K N 4.018 123.861 120.400 -0.928 0.000 2.376 44 K HA 0.341 4.662 4.320 0.000 0.000 0.257 44 K C -1.281 174.683 176.600 -1.060 0.000 0.939 44 K CA -0.888 54.998 56.287 -0.669 0.000 0.809 44 K CB 1.363 33.654 32.500 -0.349 0.000 1.121 44 K HN 0.671 nan 8.250 nan 0.000 0.425 45 N N 2.672 121.018 118.700 -0.591 0.000 2.406 45 N HA 0.099 4.839 4.740 0.000 0.000 0.251 45 N C -0.902 174.562 175.510 -0.077 0.000 1.069 45 N CA 0.112 53.008 53.050 -0.258 0.000 0.947 45 N CB 0.410 38.969 38.487 0.119 0.000 1.111 45 N HN 0.533 nan 8.380 nan 0.000 0.497 46 N N 0.953 119.644 118.700 -0.014 0.000 2.351 46 N HA 0.099 4.839 4.740 0.000 0.000 0.254 46 N C -0.767 174.783 175.510 0.067 0.000 1.241 46 N CA -0.273 52.789 53.050 0.019 0.000 0.883 46 N CB 0.728 39.215 38.487 -0.001 0.000 1.202 46 N HN 0.628 nan 8.380 nan 0.000 0.512 47 T N -2.984 111.660 114.554 0.150 0.000 2.910 47 T HA 0.409 4.759 4.350 0.000 0.000 0.279 47 T C -1.861 172.869 174.700 0.051 0.000 0.989 47 T CA -1.422 60.770 62.100 0.153 0.000 0.968 47 T CB 1.656 70.780 68.868 0.425 0.000 1.135 47 T HN -0.175 nan 8.240 nan 0.000 0.562 48 P HA 0.259 nan 4.420 nan 0.000 0.261 48 P C -0.277 176.890 177.300 -0.220 0.000 1.268 48 P CA -0.166 62.797 63.100 -0.228 0.000 0.833 48 P CB -0.008 31.478 31.700 -0.357 0.000 1.231 49 F N 1.749 121.754 119.950 0.091 0.000 2.375 49 F HA 0.410 4.938 4.527 0.000 0.000 0.313 49 F C -1.736 174.110 175.800 0.077 0.000 1.176 49 F CA -2.772 55.286 58.000 0.097 0.000 1.142 49 F CB -1.072 37.996 39.000 0.113 0.000 1.275 49 F HN -0.282 nan 8.300 nan 0.000 0.544 50 P HA 0.120 nan 4.420 nan 0.000 0.271 50 P C 0.497 177.871 177.300 0.123 0.000 1.216 50 P CA 0.113 63.277 63.100 0.108 0.000 0.771 50 P CB 0.650 32.336 31.700 -0.023 0.000 0.864 51 T N 1.867 116.499 114.554 0.129 0.000 2.594 51 T HA -0.265 4.085 4.350 0.000 0.000 0.266 51 T C 1.629 176.407 174.700 0.131 0.000 1.070 51 T CA 2.209 64.420 62.100 0.185 0.000 1.166 51 T CB -0.977 67.978 68.868 0.145 0.000 0.862 51 T HN 0.636 nan 8.240 nan 0.000 0.436 52 N N 1.713 120.432 118.700 0.031 0.000 2.094 52 N HA -0.121 4.619 4.740 0.000 0.000 0.191 52 N C 1.885 177.342 175.510 -0.090 0.000 1.023 52 N CA 1.543 54.574 53.050 -0.033 0.000 0.857 52 N CB -0.959 37.488 38.487 -0.067 0.000 1.013 52 N HN 0.369 nan 8.380 nan 0.000 0.426 53 V N 1.909 121.756 119.914 -0.110 0.000 2.261 53 V HA -0.165 3.955 4.120 0.000 0.000 0.246 53 V C 2.994 179.008 176.094 -0.133 0.000 1.047 53 V CA 1.895 64.104 62.300 -0.151 0.000 1.015 53 V CB -1.244 30.482 31.823 -0.161 0.000 0.642 53 V HN 0.540 nan 8.190 nan 0.000 0.446 54 A N -0.424 122.402 122.820 0.011 0.000 1.927 54 A HA -0.242 4.078 4.320 0.000 0.000 0.220 54 A C 2.476 179.919 177.584 -0.234 0.000 1.185 54 A CA 2.339 54.441 52.037 0.109 0.000 0.639 54 A CB -0.893 18.392 19.000 0.475 0.000 0.820 54 A HN 0.394 nan 8.150 nan 0.000 0.451 55 V N -0.081 119.526 119.914 -0.512 0.000 2.515 55 V HA -0.203 3.917 4.120 0.000 0.000 0.250 55 V C 2.283 178.123 176.094 -0.423 0.000 1.058 55 V CA 2.616 64.353 62.300 -0.939 0.000 1.064 55 V CB -0.351 31.090 31.823 -0.637 0.000 0.675 55 V HN 0.788 nan 8.190 nan 0.000 0.461 56 E N -0.397 119.632 120.200 -0.284 0.000 2.072 56 E HA -0.182 4.168 4.350 0.000 0.000 0.191 56 E C 2.187 178.647 176.600 -0.234 0.000 0.985 56 E CA 1.498 57.744 56.400 -0.256 0.000 0.801 56 E CB -0.150 29.397 29.700 -0.256 0.000 0.750 56 E HN 0.670 nan 8.360 nan 0.000 0.452 57 L N 0.053 121.163 121.223 -0.189 0.000 1.994 57 L HA -0.155 4.185 4.340 0.000 0.000 0.208 57 L C 2.530 179.368 176.870 -0.052 0.000 1.071 57 L CA 1.301 56.075 54.840 -0.110 0.000 0.745 57 L CB -0.603 41.405 42.059 -0.086 0.000 0.892 57 L HN 0.219 nan 8.230 nan 0.000 0.431 58 F N 1.005 120.836 119.950 -0.199 0.000 2.120 58 F HA -0.293 4.234 4.527 0.000 0.000 0.300 58 F C 2.408 178.014 175.800 -0.324 0.000 1.095 58 F CA 1.376 59.098 58.000 -0.464 0.000 1.249 58 F CB -0.300 38.234 39.000 -0.777 0.000 0.995 58 F HN 0.020 nan 8.300 nan 0.000 0.480 59 A N -0.249 122.410 122.820 -0.268 0.000 2.019 59 A HA -0.166 4.154 4.320 0.000 0.000 0.219 59 A C 1.884 179.417 177.584 -0.085 0.000 1.164 59 A CA 1.535 53.472 52.037 -0.167 0.000 0.644 59 A CB -0.559 18.414 19.000 -0.045 0.000 0.805 59 A HN 0.482 nan 8.150 nan 0.000 0.449 60 K N 0.265 120.598 120.400 -0.111 0.000 2.570 60 K HA 0.102 4.423 4.320 0.000 0.000 0.210 60 K C 0.089 176.678 176.600 -0.019 0.000 1.048 60 K CA -0.346 55.939 56.287 -0.003 0.000 1.167 60 K CB 0.249 32.706 32.500 -0.073 0.000 0.892 60 K HN 0.655 nan 8.250 nan 0.000 0.480 61 R N -0.016 120.409 120.500 -0.124 0.000 2.679 61 R HA 0.215 4.555 4.340 0.000 0.000 0.269 61 R C -0.453 175.853 176.300 0.011 0.000 1.076 61 R CA -0.394 55.661 56.100 -0.074 0.000 1.160 61 R CB 0.413 30.549 30.300 -0.273 0.000 1.054 61 R HN -0.229 nan 8.270 nan 0.000 0.507 62 S N 2.034 117.798 115.700 0.107 0.000 2.509 62 S HA 0.057 4.527 4.470 0.000 0.000 0.287 62 S C 1.149 175.822 174.600 0.122 0.000 1.248 62 S CA -0.547 57.746 58.200 0.155 0.000 1.089 62 S CB 0.011 63.378 63.200 0.279 0.000 0.900 62 S HN 0.686 nan 8.310 nan 0.000 0.496 63 I N 0.644 121.212 120.570 -0.002 0.000 3.883 63 I HA 0.241 4.411 4.170 0.000 0.000 0.326 63 I C 0.768 176.875 176.117 -0.017 0.000 1.283 63 I CA -0.532 60.726 61.300 -0.071 0.000 1.161 63 I CB -0.054 37.751 38.000 -0.325 0.000 1.012 63 I HN 0.418 nan 8.210 nan 0.000 0.421 64 R N 1.409 121.943 120.500 0.057 0.000 2.643 64 R HA 0.690 5.031 4.340 0.000 0.000 0.272 64 R C -2.887 173.480 176.300 0.111 0.000 0.995 64 R CA -1.821 54.320 56.100 0.068 0.000 1.032 64 R CB -0.051 30.297 30.300 0.080 0.000 1.126 64 R HN -0.127 nan 8.270 nan 0.000 0.505 65 P HA 0.119 nan 4.420 nan 0.000 0.269 65 P C -1.415 176.007 177.300 0.203 0.000 1.215 65 P CA 0.106 63.235 63.100 0.049 0.000 0.780 65 P CB 0.458 32.211 31.700 0.087 0.000 0.898 66 H N -1.952 117.274 119.070 0.259 0.000 3.003 66 H HA 0.527 5.084 4.556 0.000 0.000 0.327 66 H C -3.159 172.035 175.328 -0.223 0.000 1.353 66 H CA -2.780 53.264 56.048 -0.008 0.000 1.142 66 H CB -0.423 29.384 29.762 0.075 0.000 1.864 66 H HN 0.085 nan 8.280 nan 0.000 0.529 67 P HA 0.007 nan 4.420 nan 0.000 0.264 67 P C -0.391 176.834 177.300 -0.124 0.000 1.183 67 P CA 0.259 63.095 63.100 -0.440 0.000 0.763 67 P CB 0.487 31.750 31.700 -0.729 0.000 0.807 68 E N 2.067 122.197 120.200 -0.117 0.000 2.465 68 E HA -0.067 4.283 4.350 0.000 0.000 0.260 68 E C 1.146 177.672 176.600 -0.124 0.000 0.980 68 E CA 0.005 56.380 56.400 -0.042 0.000 0.927 68 E CB 0.229 29.901 29.700 -0.047 0.000 0.934 68 E HN 0.423 nan 8.360 nan 0.000 0.459 69 L N 3.851 125.039 121.223 -0.058 0.000 2.189 69 L HA -0.284 4.056 4.340 0.000 0.000 0.214 69 L C 2.464 179.218 176.870 -0.194 0.000 1.097 69 L CA 1.540 56.248 54.840 -0.221 0.000 0.764 69 L CB -0.780 40.995 42.059 -0.473 0.000 0.900 69 L HN 0.583 nan 8.230 nan 0.000 0.436 70 K N 0.717 121.058 120.400 -0.098 0.000 2.152 70 K HA -0.178 4.142 4.320 0.000 0.000 0.206 70 K C 1.965 178.566 176.600 0.003 0.000 1.048 70 K CA 1.404 57.677 56.287 -0.023 0.000 0.933 70 K CB -0.457 32.053 32.500 0.017 0.000 0.721 70 K HN 0.321 nan 8.250 nan 0.000 0.447 71 L N -0.066 121.101 121.223 -0.094 0.000 2.093 71 L HA -0.087 4.253 4.340 0.000 0.000 0.208 71 L C 2.199 179.081 176.870 0.019 0.000 1.085 71 L CA 1.020 55.796 54.840 -0.106 0.000 0.755 71 L CB -0.368 41.504 42.059 -0.312 0.000 0.904 71 L HN 0.062 nan 8.230 nan 0.000 0.435 72 F N -0.211 119.809 119.950 0.117 0.000 2.456 72 F HA -0.031 4.496 4.527 0.000 0.000 0.298 72 F C 2.597 178.540 175.800 0.238 0.000 1.104 72 F CA 0.627 58.742 58.000 0.192 0.000 1.435 72 F CB -0.502 38.592 39.000 0.158 0.000 1.078 72 F HN -0.072 nan 8.300 nan 0.000 0.546 73 R N 0.114 120.802 120.500 0.314 0.000 2.057 73 R HA -0.084 4.256 4.340 0.000 0.000 0.229 73 R C 1.825 178.247 176.300 0.203 0.000 1.136 73 R CA 1.225 57.480 56.100 0.259 0.000 0.952 73 R CB -0.553 29.814 30.300 0.112 0.000 0.848 73 R HN 0.189 nan 8.270 nan 0.000 0.430 74 N N 1.006 119.816 118.700 0.183 0.000 2.348 74 N HA -0.134 4.606 4.740 0.000 0.000 0.185 74 N C 1.498 177.100 175.510 0.153 0.000 1.019 74 N CA 1.026 54.168 53.050 0.153 0.000 0.880 74 N CB -0.048 38.550 38.487 0.184 0.000 0.965 74 N HN 0.240 nan 8.380 nan 0.000 0.437 75 L N -0.109 121.246 121.223 0.221 0.000 2.592 75 L HA 0.142 4.482 4.340 0.000 0.000 0.227 75 L C -0.287 176.701 176.870 0.197 0.000 1.127 75 L CA 0.012 54.987 54.840 0.226 0.000 0.884 75 L CB -0.439 41.814 42.059 0.325 0.000 1.065 75 L HN 0.150 nan 8.230 nan 0.000 0.457 76 N N 0.201 119.007 118.700 0.178 0.000 2.740 76 N HA -0.196 4.544 4.740 0.000 0.000 0.248 76 N C -0.401 175.175 175.510 0.109 0.000 1.062 76 N CA -0.082 53.042 53.050 0.124 0.000 0.704 76 N CB -1.065 37.469 38.487 0.078 0.000 0.968 76 N HN 0.068 nan 8.380 nan 0.000 0.547 77 I N 1.062 121.730 120.570 0.163 0.000 2.668 77 I HA -0.067 4.104 4.170 0.000 0.000 0.285 77 I C 1.535 177.605 176.117 -0.079 0.000 1.168 77 I CA 0.389 61.734 61.300 0.076 0.000 1.424 77 I CB 0.587 38.664 38.000 0.128 0.000 1.377 77 I HN 0.175 nan 8.210 nan 0.000 0.560 78 D N 4.324 124.668 120.400 -0.093 0.000 2.216 78 D HA 0.097 4.737 4.640 0.000 0.000 0.208 78 D C 0.283 176.462 176.300 -0.201 0.000 0.960 78 D CA 0.939 54.856 54.000 -0.138 0.000 0.861 78 D CB 0.754 41.506 40.800 -0.080 0.000 0.985 78 D HN 0.286 nan 8.370 nan 0.000 0.493 79 V N -0.210 119.589 119.914 -0.191 0.000 3.204 79 V HA 0.300 4.420 4.120 0.000 0.000 0.298 79 V C -1.645 174.319 176.094 -0.216 0.000 1.328 79 V CA -0.833 61.346 62.300 -0.201 0.000 1.035 79 V CB 2.199 33.949 31.823 -0.122 0.000 1.095 79 V HN 0.072 nan 8.190 nan 0.000 0.442 80 C N 3.514 122.671 119.300 -0.239 0.000 2.329 80 C HA 0.457 4.917 4.460 0.000 0.000 0.329 80 C C -0.463 174.456 174.990 -0.118 0.000 1.275 80 C CA -0.646 58.189 59.018 -0.305 0.000 1.726 80 C CB 0.662 27.974 27.740 -0.714 0.000 2.291 80 C HN 0.913 nan 8.230 nan 0.000 0.514 81 W N 3.154 124.350 121.300 -0.173 0.000 2.546 81 W HA 0.357 5.017 4.660 0.000 0.000 0.323 81 W C 0.954 177.641 176.519 0.280 0.000 1.272 81 W CA 0.707 58.063 57.345 0.017 0.000 1.404 81 W CB 0.260 29.582 29.460 -0.230 0.000 1.411 81 W HN 0.951 nan 8.180 nan 0.000 0.480 82 S N 2.684 118.221 115.700 -0.272 0.000 3.382 82 S HA -0.282 4.188 4.470 0.000 0.000 0.293 82 S C -0.303 174.320 174.600 0.039 0.000 1.262 82 S CA 1.630 59.638 58.200 -0.320 0.000 0.969 82 S CB -2.433 60.339 63.200 -0.714 0.000 1.136 82 S HN 0.890 nan 8.310 nan 0.000 0.635 83 H N -2.756 116.263 119.070 -0.084 0.000 2.981 83 H HA 0.804 5.360 4.556 0.000 0.000 0.327 83 H C -1.309 173.998 175.328 -0.035 0.000 1.342 83 H CA -0.344 55.681 56.048 -0.037 0.000 1.123 83 H CB 1.368 31.134 29.762 0.006 0.000 1.851 83 H HN 0.367 nan 8.280 nan 0.000 0.531 84 V N 1.765 121.616 119.914 -0.104 0.000 2.760 84 V HA 0.510 4.630 4.120 0.000 0.000 0.309 84 V C -1.269 174.812 176.094 -0.021 0.000 1.077 84 V CA -0.726 61.493 62.300 -0.136 0.000 0.910 84 V CB 1.738 33.529 31.823 -0.053 0.000 1.008 84 V HN 0.679 nan 8.190 nan 0.000 0.424 85 L N 5.994 127.211 121.223 -0.010 0.000 2.322 85 L HA 0.596 4.936 4.340 0.000 0.000 0.279 85 L C -0.749 176.243 176.870 0.204 0.000 1.036 85 L CA -0.414 54.461 54.840 0.059 0.000 0.807 85 L CB 1.768 43.791 42.059 -0.059 0.000 1.226 85 L HN 0.689 nan 8.230 nan 0.000 0.433 86 W N 3.711 125.006 121.300 -0.007 0.000 2.475 86 W HA 0.235 4.895 4.660 0.000 0.000 0.317 86 W C -1.027 175.446 176.519 -0.076 0.000 1.046 86 W CA -0.438 56.866 57.345 -0.068 0.000 1.215 86 W CB 1.844 31.154 29.460 -0.250 0.000 1.335 86 W HN 0.460 nan 8.180 nan 0.000 0.471 87 D N 4.873 125.011 120.400 -0.437 0.000 2.428 87 D HA 0.058 4.698 4.640 0.000 0.000 0.221 87 D C 0.453 176.602 176.300 -0.251 0.000 1.123 87 D CA -0.212 53.673 54.000 -0.191 0.000 0.869 87 D CB 0.499 41.236 40.800 -0.103 0.000 1.032 87 D HN 0.351 nan 8.370 nan 0.000 0.506 88 Y N 1.987 122.409 120.300 0.203 0.000 2.509 88 Y HA -0.048 4.503 4.550 0.000 0.000 0.293 88 Y C 2.207 178.221 175.900 0.190 0.000 1.133 88 Y CA 0.805 59.105 58.100 0.332 0.000 1.283 88 Y CB 0.051 38.740 38.460 0.382 0.000 1.001 88 Y HN 0.540 nan 8.280 nan 0.000 0.555 89 A N 0.069 123.049 122.820 0.265 0.000 1.874 89 A HA -0.120 4.201 4.320 0.000 0.000 0.214 89 A C 2.108 179.783 177.584 0.152 0.000 1.189 89 A CA 1.345 53.506 52.037 0.206 0.000 0.615 89 A CB -0.385 18.746 19.000 0.220 0.000 0.830 89 A HN 0.321 nan 8.150 nan 0.000 0.443 90 K N -1.064 119.402 120.400 0.110 0.000 2.288 90 K HA -0.123 4.197 4.320 0.000 0.000 0.201 90 K C 0.015 176.592 176.600 -0.038 0.000 1.048 90 K CA 1.016 57.340 56.287 0.061 0.000 0.956 90 K CB 0.006 32.544 32.500 0.065 0.000 0.746 90 K HN 0.314 nan 8.250 nan 0.000 0.461 91 D N -0.351 120.002 120.400 -0.078 0.000 2.800 91 D HA -0.161 4.479 4.640 0.000 0.000 0.232 91 D C -1.088 175.020 176.300 -0.320 0.000 1.137 91 D CA 1.090 55.079 54.000 -0.019 0.000 0.718 91 D CB -1.234 39.634 40.800 0.113 0.000 1.084 91 D HN 0.234 nan 8.370 nan 0.000 0.432 92 S N -2.391 112.730 115.700 -0.965 0.000 2.757 92 S HA 0.638 5.109 4.470 0.000 0.000 0.285 92 S C -0.807 173.014 174.600 -1.298 0.000 1.196 92 S CA -0.194 57.340 58.200 -1.110 0.000 0.856 92 S CB 1.209 64.223 63.200 -0.309 0.000 1.212 92 S HN 0.092 nan 8.310 nan 0.000 0.516 93 V N 3.090 122.730 119.914 -0.457 0.000 2.881 93 V HA 0.276 4.396 4.120 0.000 0.000 0.303 93 V C 1.143 177.255 176.094 0.030 0.000 1.070 93 V CA 0.168 62.439 62.300 -0.047 0.000 1.074 93 V CB 0.861 32.826 31.823 0.236 0.000 1.012 93 V HN 0.834 nan 8.190 nan 0.000 0.482 94 F N 3.486 123.382 119.950 -0.090 0.000 2.009 94 F HA -0.007 4.520 4.527 0.000 0.000 0.293 94 F C 1.391 177.152 175.800 -0.065 0.000 1.156 94 F CA 0.241 58.185 58.000 -0.094 0.000 1.168 94 F CB -0.433 38.511 39.000 -0.093 0.000 0.981 94 F HN 0.397 nan 8.300 nan 0.000 0.475 95 C N 1.780 120.763 119.300 -0.528 0.000 2.604 95 C HA 0.270 4.730 4.460 0.000 0.000 0.396 95 C C 2.034 176.921 174.990 -0.172 0.000 1.282 95 C CA 0.251 58.920 59.018 -0.582 0.000 2.292 95 C CB 0.548 27.975 27.740 -0.522 0.000 2.633 95 C HN 0.640 nan 8.230 nan 0.000 0.620 96 S N 0.514 116.138 115.700 -0.128 0.000 2.562 96 S HA 0.041 4.512 4.470 0.000 0.000 0.221 96 S C 0.433 175.104 174.600 0.118 0.000 0.975 96 S CA -0.042 58.163 58.200 0.008 0.000 0.918 96 S CB -0.164 62.993 63.200 -0.071 0.000 0.772 96 S HN 0.705 nan 8.310 nan 0.000 0.531 97 S N 1.516 117.232 115.700 0.026 0.000 2.600 97 S HA 0.733 5.204 4.470 0.000 0.000 0.300 97 S C -0.206 174.397 174.600 0.004 0.000 1.087 97 S CA -0.692 57.533 58.200 0.042 0.000 0.965 97 S CB 1.908 65.108 63.200 0.000 0.000 1.089 97 S HN 0.597 nan 8.310 nan 0.000 0.496 98 T N -0.745 113.814 114.554 0.009 0.000 2.916 98 T HA 0.723 5.073 4.350 0.000 0.000 0.292 98 T C -1.632 173.088 174.700 0.033 0.000 1.064 98 T CA -0.665 61.417 62.100 -0.030 0.000 1.011 98 T CB 1.382 70.195 68.868 -0.092 0.000 1.152 98 T HN 0.562 nan 8.240 nan 0.000 0.510 99 Y N 0.723 120.937 120.300 -0.143 0.000 2.307 99 Y HA 0.444 4.994 4.550 0.000 0.000 0.323 99 Y C -0.111 175.655 175.900 -0.224 0.000 1.100 99 Y CA -0.903 57.108 58.100 -0.148 0.000 1.140 99 Y CB 1.137 39.526 38.460 -0.119 0.000 1.159 99 Y HN 1.002 nan 8.280 nan 0.000 0.436 100 K N 3.755 123.722 120.400 -0.722 0.000 3.244 100 K HA -0.152 4.168 4.320 0.000 0.000 0.270 100 K C -0.505 175.900 176.600 -0.324 0.000 1.016 100 K CA 0.974 56.933 56.287 -0.547 0.000 0.754 100 K CB -1.389 30.730 32.500 -0.634 0.000 1.326 100 K HN 0.499 nan 8.250 nan 0.000 0.465 101 V N -2.980 116.782 119.914 -0.255 0.000 3.154 101 V HA 0.060 4.180 4.120 0.000 0.000 0.221 101 V C 0.015 175.995 176.094 -0.190 0.000 1.504 101 V CA 0.565 62.751 62.300 -0.190 0.000 1.243 101 V CB 1.660 33.387 31.823 -0.159 0.000 1.115 101 V HN 0.507 nan 8.190 nan 0.000 0.481 102 C N 2.292 121.484 119.300 -0.180 0.000 2.571 102 C HA 0.427 4.887 4.460 0.000 0.000 0.343 102 C C 1.617 176.540 174.990 -0.112 0.000 1.082 102 C CA -0.782 58.142 59.018 -0.156 0.000 1.339 102 C CB 0.881 28.520 27.740 -0.167 0.000 1.893 102 C HN 0.390 nan 8.230 nan 0.000 0.445 103 K N 2.565 122.908 120.400 -0.094 0.000 2.107 103 K HA -0.237 4.083 4.320 0.000 0.000 0.211 103 K C 1.253 177.830 176.600 -0.038 0.000 1.049 103 K CA 2.008 58.255 56.287 -0.068 0.000 0.927 103 K CB -0.463 32.012 32.500 -0.041 0.000 0.714 103 K HN 0.908 nan 8.250 nan 0.000 0.452 104 Y N 2.003 122.246 120.300 -0.095 0.000 2.293 104 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 104 Y C 2.432 178.305 175.900 -0.044 0.000 1.137 104 Y CA 2.015 60.078 58.100 -0.062 0.000 1.202 104 Y CB 0.008 38.432 38.460 -0.059 0.000 0.990 104 Y HN 0.279 nan 8.280 nan 0.000 0.537 105 T N -3.988 110.547 114.554 -0.031 0.000 2.990 105 T HA 0.116 4.466 4.350 0.000 0.000 0.249 105 T C 0.242 174.905 174.700 -0.061 0.000 1.039 105 T CA -0.107 61.967 62.100 -0.043 0.000 1.036 105 T CB -0.273 68.585 68.868 -0.017 0.000 0.994 105 T HN -0.057 nan 8.240 nan 0.000 0.489 106 D N 2.486 122.828 120.400 -0.096 0.000 2.520 106 D HA 0.162 4.802 4.640 0.000 0.000 0.243 106 D C 0.365 176.635 176.300 -0.050 0.000 1.160 106 D CA 0.204 54.144 54.000 -0.100 0.000 0.877 106 D CB 0.453 41.131 40.800 -0.204 0.000 1.150 106 D HN 0.391 nan 8.370 nan 0.000 0.494 107 L N 2.189 123.439 121.223 0.045 0.000 2.473 107 L HA -0.048 4.292 4.340 0.000 0.000 0.268 107 L C 1.966 178.907 176.870 0.119 0.000 1.215 107 L CA 0.000 54.890 54.840 0.084 0.000 0.823 107 L CB 0.416 42.552 42.059 0.128 0.000 1.099 107 L HN 0.352 nan 8.230 nan 0.000 0.483 108 Q N 0.705 120.558 119.800 0.087 0.000 2.165 108 Q HA 0.021 4.361 4.340 0.000 0.000 0.197 108 Q C 0.360 176.459 176.000 0.165 0.000 0.952 108 Q CA 0.680 56.541 55.803 0.095 0.000 0.848 108 Q CB 0.432 29.195 28.738 0.042 0.000 0.931 108 Q HN 0.717 nan 8.270 nan 0.000 0.470 109 C N 0.555 119.929 119.300 0.123 0.000 2.396 109 C HA 0.622 5.083 4.460 0.000 0.000 0.321 109 C C 0.108 175.121 174.990 0.039 0.000 1.233 109 C CA -0.782 58.290 59.018 0.089 0.000 1.440 109 C CB 0.171 27.941 27.740 0.049 0.000 2.110 109 C HN 0.513 nan 8.230 nan 0.000 0.473 110 I N 1.932 122.483 120.570 -0.033 0.000 3.966 110 I HA 0.400 4.571 4.170 0.000 0.000 0.324 110 I C 1.260 177.334 176.117 -0.071 0.000 1.517 110 I CA 0.215 61.453 61.300 -0.105 0.000 1.117 110 I CB -0.598 37.221 38.000 -0.302 0.000 1.190 110 I HN 0.705 nan 8.210 nan 0.000 0.466 111 E N 2.011 122.194 120.200 -0.028 0.000 2.035 111 E HA -0.264 4.086 4.350 0.000 0.000 0.204 111 E C 1.933 178.528 176.600 -0.009 0.000 1.025 111 E CA 2.535 58.929 56.400 -0.010 0.000 0.835 111 E CB -0.074 29.628 29.700 0.002 0.000 0.764 111 E HN 0.745 nan 8.360 nan 0.000 0.457 112 S N 0.061 115.756 115.700 -0.010 0.000 2.558 112 S HA 0.077 4.547 4.470 0.000 0.000 0.217 112 S C 1.025 175.621 174.600 -0.007 0.000 0.975 112 S CA -0.245 57.950 58.200 -0.008 0.000 0.912 112 S CB -0.177 63.019 63.200 -0.007 0.000 0.776 112 S HN 0.025 nan 8.310 nan 0.000 0.526 113 L N 1.979 123.192 121.223 -0.017 0.000 2.476 113 L HA 0.239 4.579 4.340 0.000 0.000 0.264 113 L C 0.556 177.423 176.870 -0.005 0.000 1.224 113 L CA -0.403 54.423 54.840 -0.022 0.000 0.821 113 L CB -0.010 42.020 42.059 -0.048 0.000 1.101 113 L HN 0.171 nan 8.230 nan 0.000 0.488 114 N N 0.698 119.399 118.700 0.001 0.000 2.469 114 N HA 0.251 4.991 4.740 0.000 0.000 0.239 114 N C -0.999 174.520 175.510 0.015 0.000 1.053 114 N CA -0.260 52.813 53.050 0.039 0.000 0.937 114 N CB 0.621 39.141 38.487 0.056 0.000 1.163 114 N HN 0.233 nan 8.380 nan 0.000 0.509 115 V N 3.355 123.284 119.914 0.026 0.000 2.567 115 V HA 0.310 4.430 4.120 0.000 0.000 0.289 115 V C 0.100 176.093 176.094 -0.168 0.000 1.049 115 V CA -0.926 61.286 62.300 -0.148 0.000 0.969 115 V CB 1.295 32.911 31.823 -0.346 0.000 0.995 115 V HN 0.452 nan 8.190 nan 0.000 0.471 116 L N 5.598 126.650 121.223 -0.285 0.000 2.257 116 L HA 0.583 4.923 4.340 0.000 0.000 0.290 116 L C -0.977 175.763 176.870 -0.218 0.000 1.044 116 L CA 0.249 54.986 54.840 -0.171 0.000 0.810 116 L CB 0.285 42.191 42.059 -0.255 0.000 1.193 116 L HN 0.443 nan 8.230 nan 0.000 0.425 117 F N 3.576 123.616 119.950 0.151 0.000 2.426 117 F HA 0.366 4.893 4.527 0.000 0.000 0.348 117 F C 0.323 176.075 175.800 -0.080 0.000 1.124 117 F CA -0.679 57.409 58.000 0.145 0.000 1.008 117 F CB 1.323 40.420 39.000 0.161 0.000 1.139 117 F HN 0.415 nan 8.300 nan 0.000 0.452 118 D N 2.441 122.866 120.400 0.041 0.000 2.274 118 D HA 0.164 4.804 4.640 0.000 0.000 0.239 118 D C 1.222 177.459 176.300 -0.105 0.000 1.104 118 D CA -0.022 53.867 54.000 -0.185 0.000 0.840 118 D CB 1.996 42.589 40.800 -0.346 0.000 1.100 118 D HN 0.795 nan 8.370 nan 0.000 0.477 119 G N 3.599 112.210 108.800 -0.316 0.000 2.527 119 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 119 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 119 G C 1.377 176.312 174.900 0.059 0.000 1.117 119 G CA 0.291 45.355 45.100 -0.060 0.000 0.759 119 G HN 0.502 nan 8.290 nan 0.000 0.556 120 R N 0.076 120.586 120.500 0.015 0.000 2.299 120 R HA 0.095 4.435 4.340 0.000 0.000 0.197 120 R C -0.382 175.964 176.300 0.077 0.000 0.971 120 R CA 0.121 56.248 56.100 0.046 0.000 1.030 120 R CB 0.264 30.582 30.300 0.030 0.000 0.932 120 R HN 0.243 nan 8.270 nan 0.000 0.477 121 D N 0.800 121.271 120.400 0.119 0.000 2.177 121 D HA 0.047 4.687 4.640 0.000 0.000 0.247 121 D C -0.625 175.839 176.300 0.273 0.000 1.063 121 D CA -0.466 53.653 54.000 0.198 0.000 0.867 121 D CB 1.123 42.092 40.800 0.282 0.000 1.168 121 D HN -0.110 nan 8.370 nan 0.000 0.445 122 N N 0.159 119.002 118.700 0.237 0.000 2.454 122 N HA 0.242 4.982 4.740 0.000 0.000 0.260 122 N C 1.227 176.952 175.510 0.358 0.000 1.218 122 N CA 1.241 54.429 53.050 0.230 0.000 0.904 122 N CB 0.508 39.093 38.487 0.165 0.000 1.065 122 N HN 0.597 nan 8.380 nan 0.000 0.462 123 G N 1.731 110.692 108.800 0.268 0.000 2.225 123 G HA2 -0.327 3.634 3.960 0.000 0.000 0.254 123 G HA3 -0.327 3.634 3.960 0.000 0.000 0.254 123 G C 1.082 176.001 174.900 0.032 0.000 0.988 123 G CA 0.775 46.032 45.100 0.262 0.000 0.625 123 G HN 0.939 nan 8.290 nan 0.000 0.527 124 A N 0.265 123.168 122.820 0.138 0.000 1.859 124 A HA 0.085 4.405 4.320 0.000 0.000 0.218 124 A C 2.418 179.923 177.584 -0.132 0.000 1.209 124 A CA 2.720 54.742 52.037 -0.024 0.000 0.639 124 A CB -0.579 18.612 19.000 0.319 0.000 0.835 124 A HN 1.414 nan 8.150 nan 0.000 0.450 125 L N -0.073 121.167 121.223 0.029 0.000 2.079 125 L HA -0.169 4.171 4.340 0.000 0.000 0.210 125 L C 2.271 178.975 176.870 -0.278 0.000 1.081 125 L CA 2.712 57.412 54.840 -0.232 0.000 0.752 125 L CB -0.612 41.305 42.059 -0.236 0.000 0.896 125 L HN 0.633 nan 8.230 nan 0.000 0.433 126 E N -0.878 119.197 120.200 -0.208 0.000 2.106 126 E HA -0.188 4.162 4.350 0.000 0.000 0.192 126 E C 2.072 178.493 176.600 -0.300 0.000 0.984 126 E CA 0.900 57.184 56.400 -0.193 0.000 0.806 126 E CB -0.064 29.579 29.700 -0.096 0.000 0.750 126 E HN 0.638 nan 8.360 nan 0.000 0.458 127 A N 0.657 123.196 122.820 -0.469 0.000 1.898 127 A HA -0.162 4.158 4.320 0.000 0.000 0.216 127 A C 1.931 178.917 177.584 -0.998 0.000 1.181 127 A CA 1.064 52.700 52.037 -0.668 0.000 0.620 127 A CB -0.780 17.583 19.000 -1.061 0.000 0.819 127 A HN 0.467 nan 8.150 nan 0.000 0.442 128 F N 0.921 119.986 119.950 -1.474 0.000 2.102 128 F HA -0.118 4.409 4.527 0.000 0.000 0.298 128 F C 2.001 177.422 175.800 -0.631 0.000 1.105 128 F CA 2.010 59.193 58.000 -1.362 0.000 1.239 128 F CB -0.153 38.320 39.000 -0.877 0.000 0.991 128 F HN 0.079 nan 8.300 nan 0.000 0.474 129 K N 0.076 120.189 120.400 -0.480 0.000 2.442 129 K HA -0.139 4.181 4.320 0.000 0.000 0.198 129 K C 1.416 177.794 176.600 -0.371 0.000 1.044 129 K CA 1.135 57.179 56.287 -0.405 0.000 0.948 129 K CB -0.115 32.247 32.500 -0.230 0.000 0.762 129 K HN 0.388 nan 8.250 nan 0.000 0.472 130 K N -0.094 120.081 120.400 -0.375 0.000 2.373 130 K HA 0.053 4.373 4.320 0.000 0.000 0.200 130 K C 0.814 177.275 176.600 -0.233 0.000 1.054 130 K CA -0.144 55.991 56.287 -0.253 0.000 1.065 130 K CB 0.544 32.938 32.500 -0.177 0.000 0.886 130 K HN 0.175 nan 8.250 nan 0.000 0.546 131 C N 0.042 119.154 119.300 -0.314 0.000 2.580 131 C HA 0.331 4.792 4.460 0.000 0.000 0.371 131 C C 1.817 176.703 174.990 -0.172 0.000 1.308 131 C CA -0.722 58.192 59.018 -0.173 0.000 2.428 131 C CB 1.368 29.082 27.740 -0.042 0.000 2.529 131 C HN 0.469 nan 8.230 nan 0.000 0.657 132 R N 1.384 121.835 120.500 -0.082 0.000 2.048 132 R HA 0.108 4.448 4.340 0.000 0.000 0.224 132 R C 0.072 176.337 176.300 -0.058 0.000 1.163 132 R CA 1.001 57.058 56.100 -0.073 0.000 0.956 132 R CB -0.078 30.199 30.300 -0.038 0.000 0.849 132 R HN 0.881 nan 8.270 nan 0.000 0.435 133 N N 0.097 118.797 118.700 -0.000 0.000 2.354 133 N HA 0.409 5.149 4.740 0.000 0.000 0.287 133 N C -0.889 174.703 175.510 0.137 0.000 1.016 133 N CA -0.135 52.943 53.050 0.046 0.000 0.871 133 N CB 2.101 40.615 38.487 0.044 0.000 1.299 133 N HN 0.450 nan 8.380 nan 0.000 0.482 134 G N -0.252 108.683 108.800 0.225 0.000 2.466 134 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 134 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 134 G C -1.891 173.396 174.900 0.645 0.000 1.460 134 G CA -0.424 44.934 45.100 0.431 0.000 0.791 134 G HN 0.267 nan 8.290 nan 0.000 0.505 135 V N 0.521 120.812 119.914 0.629 0.000 2.604 135 V HA 0.632 4.752 4.120 0.000 0.000 0.305 135 V C -1.202 175.108 176.094 0.360 0.000 1.043 135 V CA -0.741 61.884 62.300 0.542 0.000 0.888 135 V CB 1.621 33.720 31.823 0.460 0.000 0.995 135 V HN 0.822 nan 8.190 nan 0.000 0.429 136 Y N 6.377 126.509 120.300 -0.280 0.000 2.364 136 Y HA 0.800 5.350 4.550 0.000 0.000 0.340 136 Y C -0.324 175.408 175.900 -0.281 0.000 0.975 136 Y CA -0.954 56.805 58.100 -0.569 0.000 1.089 136 Y CB 1.523 38.945 38.460 -1.730 0.000 1.192 136 Y HN 0.673 nan 8.280 nan 0.000 0.454 137 I N 3.673 123.733 120.570 -0.850 0.000 2.740 137 I HA 0.655 4.825 4.170 0.000 0.000 0.303 137 I C -1.468 174.241 176.117 -0.681 0.000 1.044 137 I CA -0.977 59.925 61.300 -0.663 0.000 1.064 137 I CB 2.427 40.093 38.000 -0.555 0.000 1.249 137 I HN 0.648 nan 8.210 nan 0.000 0.433 138 N N 1.955 120.505 118.700 -0.249 0.000 2.367 138 N HA 0.165 4.905 4.740 0.000 0.000 0.278 138 N C 0.238 175.845 175.510 0.162 0.000 1.117 138 N CA 0.033 53.052 53.050 -0.052 0.000 0.867 138 N CB 2.543 41.035 38.487 0.009 0.000 1.649 138 N HN 0.886 nan 8.380 nan 0.000 0.479 139 T N -1.528 113.097 114.554 0.118 0.000 3.113 139 T HA 0.088 4.438 4.350 0.000 0.000 0.263 139 T C 0.466 175.228 174.700 0.104 0.000 1.143 139 T CA 0.902 63.020 62.100 0.028 0.000 1.090 139 T CB -0.176 68.645 68.868 -0.079 0.000 0.922 139 T HN 0.375 nan 8.240 nan 0.000 0.521 140 T N 1.547 116.169 114.554 0.113 0.000 2.863 140 T HA 0.426 4.776 4.350 0.000 0.000 0.285 140 T C -0.736 173.917 174.700 -0.078 0.000 1.009 140 T CA -0.902 61.222 62.100 0.040 0.000 0.989 140 T CB 2.309 71.175 68.868 -0.003 0.000 1.004 140 T HN 0.182 nan 8.240 nan 0.000 0.455 141 K N 3.308 123.455 120.400 -0.423 0.000 2.349 141 K HA 0.206 4.526 4.320 0.000 0.000 0.289 141 K C -0.386 175.991 176.600 -0.372 0.000 1.064 141 K CA -0.498 55.294 56.287 -0.825 0.000 0.947 141 K CB 0.122 31.701 32.500 -1.536 0.000 1.007 141 K HN 0.310 nan 8.250 nan 0.000 0.478 142 I N 5.319 125.771 120.570 -0.196 0.000 2.352 142 I HA 0.014 4.184 4.170 0.000 0.000 0.290 142 I C 1.357 177.408 176.117 -0.109 0.000 1.036 142 I CA 0.019 61.264 61.300 -0.092 0.000 1.336 142 I CB 1.132 39.134 38.000 0.004 0.000 1.407 142 I HN 0.763 nan 8.210 nan 0.000 0.497 143 K N 3.858 124.197 120.400 -0.101 0.000 2.211 143 K HA -0.102 4.218 4.320 0.000 0.000 0.203 143 K C 1.410 177.987 176.600 -0.039 0.000 1.050 143 K CA 1.358 57.597 56.287 -0.081 0.000 0.945 143 K CB 0.316 32.775 32.500 -0.068 0.000 0.732 143 K HN 0.721 nan 8.250 nan 0.000 0.451 144 S N -0.000 115.681 115.700 -0.031 0.000 2.671 144 S HA 0.209 4.679 4.470 0.000 0.000 0.220 144 S C 0.289 174.890 174.600 0.002 0.000 0.951 144 S CA -0.389 57.801 58.200 -0.016 0.000 0.932 144 S CB -0.073 63.111 63.200 -0.026 0.000 0.777 144 S HN 0.106 nan 8.310 nan 0.000 0.508 145 L N 1.096 122.333 121.223 0.023 0.000 2.408 145 L HA 0.483 4.823 4.340 0.000 0.000 0.268 145 L C -0.090 176.860 176.870 0.133 0.000 0.986 145 L CA -0.654 54.232 54.840 0.077 0.000 0.820 145 L CB 2.208 44.316 42.059 0.081 0.000 1.303 145 L HN 0.111 nan 8.230 nan 0.000 0.411 146 S N 3.922 119.731 115.700 0.183 0.000 2.510 146 S HA 0.579 5.049 4.470 0.000 0.000 0.279 146 S C -0.382 174.481 174.600 0.437 0.000 1.284 146 S CA -0.115 58.243 58.200 0.264 0.000 1.059 146 S CB -0.008 63.319 63.200 0.212 0.000 0.901 146 S HN 0.476 nan 8.310 nan 0.000 0.491 147 M N 4.720 124.576 119.600 0.427 0.000 2.531 147 M HA 0.551 5.031 4.480 0.000 0.000 0.286 147 M C -1.009 175.438 176.300 0.245 0.000 1.232 147 M CA -0.617 54.915 55.300 0.387 0.000 0.877 147 M CB 2.310 35.163 32.600 0.422 0.000 1.726 147 M HN 0.630 nan 8.290 nan 0.000 0.463 148 I N 1.452 121.941 120.570 -0.135 0.000 2.545 148 I HA 0.450 4.620 4.170 0.000 0.000 0.292 148 I C -0.895 175.167 176.117 -0.093 0.000 1.040 148 I CA -0.593 60.546 61.300 -0.268 0.000 1.068 148 I CB 1.649 39.063 38.000 -0.977 0.000 1.251 148 I HN 0.672 nan 8.210 nan 0.000 0.424 149 K N 5.067 125.254 120.400 -0.355 0.000 2.218 149 K HA 0.529 4.849 4.320 0.000 0.000 0.276 149 K C -0.014 176.494 176.600 -0.154 0.000 1.022 149 K CA -0.238 55.598 56.287 -0.750 0.000 0.946 149 K CB 1.184 32.910 32.500 -1.291 0.000 1.000 149 K HN 0.838 nan 8.250 nan 0.000 0.468 150 G N 2.993 111.730 108.800 -0.105 0.000 2.552 150 G HA2 0.412 4.373 3.960 0.000 0.000 0.318 150 G HA3 0.412 4.373 3.960 0.000 0.000 0.318 150 G C -2.490 172.004 174.900 -0.677 0.000 1.240 150 G CA -1.278 43.612 45.100 -0.349 0.000 1.002 150 G HN 0.515 nan 8.290 nan 0.000 0.493 151 P HA 0.052 nan 4.420 nan 0.000 0.269 151 P C -0.629 176.471 177.300 -0.334 0.000 1.217 151 P CA 0.133 62.758 63.100 -0.793 0.000 0.783 151 P CB 0.794 31.980 31.700 -0.857 0.000 0.898 152 Q N 1.570 121.244 119.800 -0.210 0.000 3.170 152 Q HA 0.145 4.485 4.340 0.000 0.000 0.346 152 Q C 0.272 176.212 176.000 -0.099 0.000 1.333 152 Q CA 0.003 55.725 55.803 -0.134 0.000 0.958 152 Q CB -0.201 28.475 28.738 -0.104 0.000 1.600 152 Q HN 0.422 nan 8.270 nan 0.000 0.482 153 R N -1.495 118.958 120.500 -0.077 0.000 2.692 153 R HA 0.875 5.215 4.340 0.000 0.000 0.269 153 R C -1.642 174.673 176.300 0.026 0.000 1.030 153 R CA -1.010 55.064 56.100 -0.044 0.000 0.882 153 R CB 1.142 31.404 30.300 -0.063 0.000 1.250 153 R HN 0.078 nan 8.270 nan 0.000 0.465 154 A N 0.448 123.288 122.820 0.033 0.000 2.609 154 A HA 0.429 4.749 4.320 0.000 0.000 0.291 154 A C -1.779 175.787 177.584 -0.029 0.000 1.096 154 A CA -0.787 51.294 52.037 0.073 0.000 0.684 154 A CB 1.982 21.145 19.000 0.272 0.000 1.282 154 A HN 0.758 nan 8.150 nan 0.000 0.412 155 D N 1.007 121.338 120.400 -0.115 0.000 2.316 155 D HA 0.404 5.044 4.640 0.000 0.000 0.245 155 D C -1.400 174.717 176.300 -0.306 0.000 1.171 155 D CA 0.041 53.947 54.000 -0.156 0.000 0.856 155 D CB 1.131 41.899 40.800 -0.053 0.000 1.090 155 D HN 0.371 nan 8.370 nan 0.000 0.476 156 L N 4.221 125.365 121.223 -0.132 0.000 2.366 156 L HA 0.339 4.679 4.340 0.000 0.000 0.266 156 L C -0.208 176.626 176.870 -0.059 0.000 1.010 156 L CA -0.268 54.513 54.840 -0.098 0.000 0.879 156 L CB -0.080 41.938 42.059 -0.068 0.000 1.228 156 L HN 0.547 nan 8.230 nan 0.000 0.439 157 N N 3.687 122.406 118.700 0.032 0.000 2.747 157 N HA -0.200 4.540 4.740 0.000 0.000 0.249 157 N C 0.946 176.142 175.510 -0.524 0.000 1.107 157 N CA 0.855 53.879 53.050 -0.044 0.000 0.707 157 N CB -1.168 37.248 38.487 -0.120 0.000 1.054 157 N HN 1.189 nan 8.380 nan 0.000 0.555 158 G N -2.655 106.089 108.800 -0.093 0.000 2.199 158 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 158 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 158 G C 0.144 175.005 174.900 -0.064 0.000 0.982 158 G CA 0.242 45.309 45.100 -0.055 0.000 0.632 158 G HN 0.430 nan 8.290 nan 0.000 0.529 159 V N 1.028 120.881 119.914 -0.102 0.000 2.644 159 V HA 0.579 4.699 4.120 0.000 0.000 0.295 159 V C 0.835 176.905 176.094 -0.041 0.000 1.053 159 V CA -0.716 61.544 62.300 -0.067 0.000 0.987 159 V CB 1.952 33.728 31.823 -0.078 0.000 1.006 159 V HN 0.213 nan 8.190 nan 0.000 0.472 160 V N 5.591 125.487 119.914 -0.030 0.000 2.353 160 V HA 0.324 4.444 4.120 0.000 0.000 0.264 160 V C 0.111 176.181 176.094 -0.040 0.000 1.049 160 V CA -0.138 62.145 62.300 -0.029 0.000 0.896 160 V CB 1.191 33.001 31.823 -0.023 0.000 1.025 160 V HN 0.733 nan 8.190 nan 0.000 0.475 161 V N 2.569 122.458 119.914 -0.041 0.000 2.994 161 V HA 0.656 4.776 4.120 0.000 0.000 0.318 161 V C 0.303 176.370 176.094 -0.046 0.000 1.085 161 V CA -0.487 61.786 62.300 -0.044 0.000 0.998 161 V CB 2.118 33.914 31.823 -0.045 0.000 1.063 161 V HN 0.769 nan 8.190 nan 0.000 0.447 162 E N 0.924 121.093 120.200 -0.051 0.000 2.601 162 E HA 0.363 4.713 4.350 0.000 0.000 0.219 162 E C -0.456 176.106 176.600 -0.062 0.000 0.964 162 E CA -0.188 56.178 56.400 -0.057 0.000 1.050 162 E CB 0.914 30.581 29.700 -0.055 0.000 1.068 162 E HN 0.704 nan 8.360 nan 0.000 0.496 163 K N 0.643 121.007 120.400 -0.059 0.000 2.536 163 K HA 0.511 4.831 4.320 0.000 0.000 0.269 163 K C -1.336 175.229 176.600 -0.060 0.000 0.965 163 K CA -0.741 55.510 56.287 -0.060 0.000 0.860 163 K CB 3.198 35.669 32.500 -0.047 0.000 1.423 163 K HN -0.232 nan 8.250 nan 0.000 0.438 164 V N 1.302 121.179 119.914 -0.062 0.000 2.516 164 V HA 0.380 4.500 4.120 0.000 0.000 0.271 164 V C 0.177 176.243 176.094 -0.046 0.000 0.992 164 V CA -0.232 62.035 62.300 -0.055 0.000 0.857 164 V CB 1.038 32.820 31.823 -0.068 0.000 1.047 164 V HN 1.067 nan 8.190 nan 0.000 0.455 165 G N 3.135 111.913 108.800 -0.036 0.000 2.303 165 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 165 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 165 G C 0.168 175.050 174.900 -0.029 0.000 1.106 165 G CA 0.009 45.092 45.100 -0.029 0.000 0.900 165 G HN 0.787 nan 8.290 nan 0.000 0.495 166 D N -1.719 118.663 120.400 -0.031 0.000 3.067 166 D HA -0.185 4.455 4.640 0.000 0.000 0.216 166 D C 0.702 176.983 176.300 -0.031 0.000 1.162 166 D CA 1.898 55.881 54.000 -0.029 0.000 0.960 166 D CB -1.365 39.422 40.800 -0.022 0.000 1.129 166 D HN 0.755 nan 8.370 nan 0.000 0.408 167 S N 0.791 116.468 115.700 -0.039 0.000 2.462 167 S HA 0.198 4.668 4.470 0.000 0.000 0.294 167 S C 0.043 174.608 174.600 -0.059 0.000 1.144 167 S CA -0.833 57.342 58.200 -0.043 0.000 1.088 167 S CB 1.895 65.069 63.200 -0.043 0.000 1.009 167 S HN 0.008 nan 8.310 nan 0.000 0.484 168 D N 1.796 122.162 120.400 -0.056 0.000 2.478 168 D HA 0.019 4.659 4.640 0.000 0.000 0.234 168 D C 0.129 176.360 176.300 -0.115 0.000 1.154 168 D CA 0.284 54.241 54.000 -0.072 0.000 0.874 168 D CB 0.595 41.362 40.800 -0.055 0.000 1.198 168 D HN 0.139 nan 8.370 nan 0.000 0.455 169 V N 1.894 121.725 119.914 -0.139 0.000 2.614 169 V HA 0.080 4.200 4.120 0.000 0.000 0.291 169 V C 0.547 176.473 176.094 -0.279 0.000 1.049 169 V CA 0.338 62.497 62.300 -0.235 0.000 1.038 169 V CB 0.940 32.657 31.823 -0.176 0.000 0.980 169 V HN 0.514 nan 8.190 nan 0.000 0.481 170 E N 3.946 123.871 120.200 -0.457 0.000 2.290 170 E HA 0.614 4.964 4.350 0.000 0.000 0.274 170 E C -2.083 174.184 176.600 -0.554 0.000 0.889 170 E CA -0.552 55.643 56.400 -0.341 0.000 0.760 170 E CB 1.658 31.296 29.700 -0.103 0.000 1.206 170 E HN 0.427 nan 8.360 nan 0.000 0.419 171 F N 2.756 122.625 119.950 -0.135 0.000 2.581 171 F HA 0.520 5.047 4.527 0.000 0.000 0.311 171 F C -1.314 174.335 175.800 -0.252 0.000 1.113 171 F CA -0.527 57.392 58.000 -0.134 0.000 0.935 171 F CB 1.488 40.391 39.000 -0.162 0.000 1.232 171 F HN 0.430 nan 8.300 nan 0.000 0.445 172 W N 3.411 124.790 121.300 0.132 0.000 2.656 172 W HA 0.663 5.323 4.660 0.000 0.000 0.327 172 W C -1.318 175.217 176.519 0.026 0.000 1.041 172 W CA -0.717 56.716 57.345 0.148 0.000 1.229 172 W CB 1.562 31.078 29.460 0.093 0.000 1.397 172 W HN 0.210 nan 8.180 nan 0.000 0.479 173 F N 2.566 122.598 119.950 0.138 0.000 2.422 173 F HA 0.758 5.285 4.527 0.000 0.000 0.333 173 F C 0.619 176.476 175.800 0.095 0.000 1.095 173 F CA -1.093 56.936 58.000 0.048 0.000 1.038 173 F CB 1.363 40.291 39.000 -0.120 0.000 1.156 173 F HN 0.339 nan 8.300 nan 0.000 0.483 174 A N 2.443 125.460 122.820 0.328 0.000 2.386 174 A HA 0.894 5.214 4.320 0.000 0.000 0.311 174 A C -1.418 176.468 177.584 0.503 0.000 1.068 174 A CA -0.681 51.602 52.037 0.410 0.000 0.743 174 A CB 1.497 20.646 19.000 0.249 0.000 1.258 174 A HN 0.536 nan 8.150 nan 0.000 0.429 175 V N 1.956 122.270 119.914 0.666 0.000 2.841 175 V HA 0.642 4.762 4.120 0.000 0.000 0.310 175 V C -0.333 176.008 176.094 0.412 0.000 1.090 175 V CA -0.764 61.889 62.300 0.590 0.000 0.930 175 V CB 2.048 34.139 31.823 0.448 0.000 1.014 175 V HN 0.998 nan 8.190 nan 0.000 0.425 176 R N 2.553 123.215 120.500 0.271 0.000 2.750 176 R HA 0.795 5.135 4.340 0.000 0.000 0.281 176 R C -1.334 174.979 176.300 0.021 0.000 0.972 176 R CA -1.036 55.065 56.100 0.001 0.000 0.912 176 R CB 2.884 33.001 30.300 -0.304 0.000 1.187 176 R HN 0.612 nan 8.270 nan 0.000 0.464 177 K N 1.296 121.683 120.400 -0.022 0.000 2.550 177 K HA 0.139 4.460 4.320 0.000 0.000 0.252 177 K C -1.337 175.241 176.600 -0.036 0.000 0.943 177 K CA -0.785 55.495 56.287 -0.011 0.000 0.806 177 K CB 2.040 34.540 32.500 -0.000 0.000 1.289 177 K HN 0.649 nan 8.250 nan 0.000 0.435 178 D N 1.593 121.975 120.400 -0.031 0.000 2.686 178 D HA -0.197 4.443 4.640 0.000 0.000 0.235 178 D C 0.701 176.969 176.300 -0.055 0.000 1.160 178 D CA 1.753 55.731 54.000 -0.037 0.000 0.645 178 D CB -0.995 39.786 40.800 -0.031 0.000 1.039 178 D HN 1.115 nan 8.370 nan 0.000 0.423 179 G N 0.002 108.757 108.800 -0.074 0.000 2.187 179 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 179 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 179 G C -0.136 174.700 174.900 -0.107 0.000 1.000 179 G CA 0.774 45.814 45.100 -0.100 0.000 0.718 179 G HN 0.526 nan 8.290 nan 0.000 0.519 180 D N 0.121 120.463 120.400 -0.096 0.000 2.419 180 D HA 0.415 5.055 4.640 0.000 0.000 0.234 180 D C -0.756 175.489 176.300 -0.093 0.000 1.014 180 D CA -0.588 53.358 54.000 -0.090 0.000 0.919 180 D CB 1.217 41.975 40.800 -0.070 0.000 1.366 180 D HN 0.088 nan 8.370 nan 0.000 0.490 181 D N 0.685 121.037 120.400 -0.080 0.000 2.295 181 D HA 0.162 4.802 4.640 0.000 0.000 0.248 181 D C 0.127 176.383 176.300 -0.073 0.000 1.154 181 D CA -0.293 53.681 54.000 -0.043 0.000 0.857 181 D CB 1.688 42.482 40.800 -0.010 0.000 1.117 181 D HN -0.035 nan 8.370 nan 0.000 0.468 182 V N 3.722 123.578 119.914 -0.097 0.000 2.485 182 V HA 0.033 4.153 4.120 0.000 0.000 0.287 182 V C 0.889 176.716 176.094 -0.445 0.000 1.022 182 V CA -0.163 61.963 62.300 -0.290 0.000 1.067 182 V CB 0.207 31.801 31.823 -0.381 0.000 0.967 182 V HN 0.365 nan 8.190 nan 0.000 0.479 183 I N 6.322 126.673 120.570 -0.365 0.000 2.291 183 I HA 0.300 4.470 4.170 0.000 0.000 0.292 183 I C -0.292 175.629 176.117 -0.327 0.000 1.064 183 I CA 0.023 61.174 61.300 -0.248 0.000 1.269 183 I CB 0.253 38.189 38.000 -0.106 0.000 1.418 183 I HN 0.404 nan 8.210 nan 0.000 0.485 184 F N 4.506 124.496 119.950 0.068 0.000 2.396 184 F HA 0.380 4.907 4.527 0.000 0.000 0.343 184 F C 0.894 176.739 175.800 0.075 0.000 1.104 184 F CA -0.218 57.825 58.000 0.072 0.000 1.161 184 F CB 1.247 40.307 39.000 0.101 0.000 1.146 184 F HN 0.408 nan 8.300 nan 0.000 0.522 185 S N 2.245 118.091 115.700 0.244 0.000 2.634 185 S HA 0.551 5.021 4.470 0.000 0.000 0.296 185 S C 0.724 175.424 174.600 0.166 0.000 1.104 185 S CA -1.171 57.128 58.200 0.165 0.000 0.920 185 S CB 2.122 65.379 63.200 0.095 0.000 1.111 185 S HN 0.632 nan 8.310 nan 0.000 0.493 186 R N 0.458 121.036 120.500 0.130 0.000 2.105 186 R HA -0.011 4.329 4.340 0.000 0.000 0.239 186 R C 0.758 177.115 176.300 0.096 0.000 1.135 186 R CA 1.717 57.886 56.100 0.117 0.000 0.967 186 R CB -0.644 29.714 30.300 0.096 0.000 0.861 186 R HN 0.889 nan 8.270 nan 0.000 0.442 187 T N -2.829 111.773 114.554 0.080 0.000 2.907 187 T HA 0.720 5.070 4.350 0.000 0.000 0.290 187 T C 0.335 175.068 174.700 0.055 0.000 1.066 187 T CA -0.339 61.797 62.100 0.060 0.000 1.012 187 T CB 2.571 71.465 68.868 0.044 0.000 1.184 187 T HN 0.382 nan 8.240 nan 0.000 0.522 188 G N 0.673 109.497 108.800 0.040 0.000 2.466 188 G HA2 0.315 4.275 3.960 0.000 0.000 0.316 188 G HA3 0.315 4.275 3.960 0.000 0.000 0.316 188 G C -0.399 174.521 174.900 0.032 0.000 1.270 188 G CA -0.281 44.838 45.100 0.032 0.000 0.982 188 G HN 1.957 nan 8.290 nan 0.000 0.506 189 S N -0.827 114.889 115.700 0.026 0.000 2.472 189 S HA 0.689 5.159 4.470 0.000 0.000 0.303 189 S C 1.443 176.067 174.600 0.039 0.000 1.099 189 S CA -0.166 58.048 58.200 0.024 0.000 1.077 189 S CB 1.821 65.026 63.200 0.007 0.000 1.031 189 S HN 1.003 nan 8.310 nan 0.000 0.487 190 L N 1.044 122.301 121.223 0.056 0.000 2.127 190 L HA 0.034 4.374 4.340 0.000 0.000 0.211 190 L C 0.807 177.704 176.870 0.044 0.000 1.089 190 L CA 1.334 56.221 54.840 0.078 0.000 0.757 190 L CB -0.224 41.900 42.059 0.109 0.000 0.899 190 L HN 0.754 nan 8.230 nan 0.000 0.434 191 E N -0.356 119.859 120.200 0.025 0.000 2.248 191 E HA 0.313 4.663 4.350 0.000 0.000 0.267 191 E C -2.256 174.344 176.600 -0.000 0.000 0.877 191 E CA -1.990 54.415 56.400 0.008 0.000 0.759 191 E CB 1.848 31.548 29.700 -0.001 0.000 1.182 191 E HN -0.060 nan 8.360 nan 0.000 0.418 192 P HA -0.007 nan 4.420 nan 0.000 0.274 192 P C -0.283 177.011 177.300 -0.010 0.000 1.246 192 P CA -0.453 62.642 63.100 -0.008 0.000 0.795 192 P CB 0.647 32.341 31.700 -0.010 0.000 1.006 193 S N -0.804 114.890 115.700 -0.011 0.000 2.554 193 S HA 0.361 4.831 4.470 0.000 0.000 0.290 193 S C 0.473 175.066 174.600 -0.013 0.000 1.309 193 S CA 0.563 58.755 58.200 -0.012 0.000 1.047 193 S CB -1.016 62.176 63.200 -0.013 0.000 0.828 193 S HN 1.093 nan 8.310 nan 0.000 0.509 218 R N 0.995 121.477 120.500 -0.029 0.000 2.417 218 R HA 0.119 4.459 4.340 0.000 0.000 0.220 218 R C 1.279 177.578 176.300 -0.002 0.000 1.128 218 R CA 0.727 56.821 56.100 -0.009 0.000 1.048 218 R CB -0.501 29.790 30.300 -0.016 0.000 0.835 218 R HN 1.400 nan 8.270 nan 0.000 0.483 219 G N 1.327 110.111 108.800 -0.027 0.000 2.273 219 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 219 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 219 G C 0.601 175.420 174.900 -0.135 0.000 1.047 219 G CA 0.890 45.978 45.100 -0.021 0.000 0.869 219 G HN 0.505 nan 8.290 nan 0.000 0.502 220 T N -3.184 111.220 114.554 -0.249 0.000 3.040 220 T HA 0.561 4.911 4.350 0.000 0.000 0.266 220 T C 0.648 174.987 174.700 -0.601 0.000 1.005 220 T CA -0.025 61.877 62.100 -0.330 0.000 0.906 220 T CB 0.536 69.340 68.868 -0.107 0.000 1.082 220 T HN 0.224 nan 8.240 nan 0.000 0.531 221 I N 2.436 122.628 120.570 -0.630 0.000 2.365 221 I HA 0.517 4.687 4.170 0.000 0.000 0.291 221 I C -0.931 174.685 176.117 -0.835 0.000 1.004 221 I CA -0.995 59.987 61.300 -0.530 0.000 1.311 221 I CB 0.499 38.342 38.000 -0.263 0.000 1.401 221 I HN 0.102 nan 8.210 nan 0.000 0.491 222 F N 3.141 123.017 119.950 -0.122 0.000 2.547 222 F HA 0.423 4.950 4.527 0.000 0.000 0.316 222 F C 0.535 176.270 175.800 -0.108 0.000 1.121 222 F CA -1.101 56.803 58.000 -0.160 0.000 0.911 222 F CB 1.510 40.385 39.000 -0.209 0.000 1.179 222 F HN 0.443 nan 8.300 nan 0.000 0.443 223 T N -0.412 114.189 114.554 0.077 0.000 2.906 223 T HA 0.023 4.373 4.350 0.000 0.000 0.320 223 T C 0.816 175.538 174.700 0.036 0.000 1.088 223 T CA -0.597 61.521 62.100 0.030 0.000 1.120 223 T CB 0.831 69.701 68.868 0.003 0.000 1.000 223 T HN 0.514 nan 8.240 nan 0.000 0.550 224 Q N 0.464 120.278 119.800 0.024 0.000 2.432 224 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 224 Q C 0.890 176.879 176.000 -0.018 0.000 0.945 224 Q CA 0.569 56.371 55.803 -0.002 0.000 0.924 224 Q CB -0.273 28.453 28.738 -0.019 0.000 1.016 224 Q HN 0.984 nan 8.270 nan 0.000 0.503 225 S N 0.590 116.297 115.700 0.012 0.000 3.749 225 S HA -0.182 4.288 4.470 0.000 0.000 0.348 225 S C -0.003 174.595 174.600 -0.003 0.000 1.045 225 S CA 0.601 58.810 58.200 0.015 0.000 1.051 225 S CB -1.207 61.989 63.200 -0.006 0.000 0.898 225 S HN 0.384 nan 8.310 nan 0.000 0.472 226 R N -0.111 120.396 120.500 0.011 0.000 2.643 226 R HA 0.728 5.068 4.340 0.000 0.000 0.272 226 R C -0.057 176.290 176.300 0.078 0.000 0.995 226 R CA -0.715 55.378 56.100 -0.012 0.000 1.032 226 R CB 0.806 31.003 30.300 -0.171 0.000 1.126 226 R HN 0.244 nan 8.270 nan 0.000 0.505 227 L N 2.908 124.169 121.223 0.063 0.000 2.296 227 L HA 0.169 4.509 4.340 0.000 0.000 0.286 227 L C 1.319 178.266 176.870 0.128 0.000 1.023 227 L CA -0.525 54.353 54.840 0.064 0.000 0.812 227 L CB 1.437 43.510 42.059 0.022 0.000 1.223 227 L HN 0.526 nan 8.230 nan 0.000 0.421 228 L N 2.329 123.600 121.223 0.081 0.000 2.081 228 L HA -0.208 4.132 4.340 0.000 0.000 0.212 228 L C 2.501 179.401 176.870 0.050 0.000 1.080 228 L CA 2.419 57.292 54.840 0.056 0.000 0.754 228 L CB -0.578 41.441 42.059 -0.066 0.000 0.893 228 L HN 0.929 nan 8.230 nan 0.000 0.433 229 S N -1.111 114.598 115.700 0.016 0.000 2.419 229 S HA -0.093 4.377 4.470 0.000 0.000 0.233 229 S C 1.258 175.878 174.600 0.033 0.000 1.016 229 S CA 0.927 59.132 58.200 0.008 0.000 0.974 229 S CB -0.440 62.755 63.200 -0.009 0.000 0.786 229 S HN 0.612 nan 8.310 nan 0.000 0.492 230 S N -0.220 115.513 115.700 0.055 0.000 2.665 230 S HA 0.451 4.921 4.470 0.000 0.000 0.235 230 S C -0.443 174.196 174.600 0.065 0.000 1.084 230 S CA -0.905 57.322 58.200 0.045 0.000 1.151 230 S CB -0.815 62.389 63.200 0.007 0.000 1.151 230 S HN 0.303 nan 8.310 nan 0.000 0.461 231 F N 2.699 122.636 119.950 -0.022 0.000 2.539 231 F HA 0.509 5.036 4.527 0.000 0.000 0.340 231 F C 0.394 176.189 175.800 -0.008 0.000 1.185 231 F CA 1.171 59.160 58.000 -0.018 0.000 1.333 231 F CB 0.805 39.793 39.000 -0.019 0.000 1.152 231 F HN 0.265 nan 8.300 nan 0.000 0.602 232 T N 5.075 119.281 114.554 -0.580 0.000 3.295 232 T HA 0.278 4.628 4.350 0.000 0.000 0.331 232 T C -2.781 171.718 174.700 -0.336 0.000 1.142 232 T CA -0.955 60.985 62.100 -0.268 0.000 1.078 232 T CB 1.870 70.615 68.868 -0.205 0.000 1.150 232 T HN 0.225 nan 8.240 nan 0.000 0.465 233 P HA 0.394 nan 4.420 nan 0.000 0.271 233 P C 0.066 177.349 177.300 -0.029 0.000 1.216 233 P CA -0.330 62.797 63.100 0.045 0.000 0.776 233 P CB 0.686 32.463 31.700 0.128 0.000 0.881 234 R N 0.411 120.899 120.500 -0.021 0.000 2.565 234 R HA 0.261 4.601 4.340 0.000 0.000 0.347 234 R C -0.049 176.259 176.300 0.013 0.000 1.010 234 R CA -0.005 56.078 56.100 -0.027 0.000 1.126 234 R CB 0.416 30.678 30.300 -0.064 0.000 1.331 234 R HN 0.610 nan 8.270 nan 0.000 0.552 235 S N -1.520 114.207 115.700 0.045 0.000 2.570 235 S HA 0.126 4.596 4.470 0.000 0.000 0.270 235 S C 0.423 175.081 174.600 0.097 0.000 1.149 235 S CA -0.982 57.256 58.200 0.063 0.000 0.837 235 S CB 2.105 65.341 63.200 0.060 0.000 1.124 235 S HN 0.169 nan 8.310 nan 0.000 0.465 236 E N 0.774 121.040 120.200 0.110 0.000 2.265 236 E HA -0.153 4.197 4.350 0.000 0.000 0.196 236 E C 1.556 178.282 176.600 0.210 0.000 0.996 236 E CA 1.036 57.524 56.400 0.147 0.000 0.832 236 E CB -0.106 29.678 29.700 0.140 0.000 0.756 236 E HN 0.729 nan 8.360 nan 0.000 0.491 237 M N 0.333 120.042 119.600 0.182 0.000 2.123 237 M HA -0.123 4.357 4.480 0.000 0.000 0.263 237 M C 1.807 178.261 176.300 0.257 0.000 1.069 237 M CA 1.460 56.861 55.300 0.168 0.000 1.133 237 M CB 0.086 32.658 32.600 -0.046 0.000 1.356 237 M HN 0.051 nan 8.290 nan 0.000 0.415 238 E N 0.391 120.698 120.200 0.177 0.000 2.085 238 E HA -0.274 4.076 4.350 0.000 0.000 0.194 238 E C 1.982 178.734 176.600 0.252 0.000 0.994 238 E CA 1.410 57.922 56.400 0.186 0.000 0.801 238 E CB -0.282 29.503 29.700 0.142 0.000 0.743 238 E HN 0.511 nan 8.360 nan 0.000 0.453 239 K N 0.952 121.483 120.400 0.217 0.000 2.063 239 K HA -0.203 4.117 4.320 0.000 0.000 0.208 239 K C 1.524 178.273 176.600 0.250 0.000 1.048 239 K CA 1.637 58.045 56.287 0.202 0.000 0.928 239 K CB 0.041 32.637 32.500 0.159 0.000 0.713 239 K HN -0.004 nan 8.250 nan 0.000 0.442 240 D N -0.143 120.462 120.400 0.343 0.000 2.264 240 D HA -0.144 4.496 4.640 0.000 0.000 0.208 240 D C 1.564 178.174 176.300 0.516 0.000 0.966 240 D CA 0.706 54.980 54.000 0.458 0.000 0.864 240 D CB -0.095 41.079 40.800 0.623 0.000 0.933 240 D HN 0.220 nan 8.370 nan 0.000 0.499 241 F N 0.980 121.032 119.950 0.170 0.000 2.163 241 F HA -0.090 4.437 4.527 0.000 0.000 0.297 241 F C 2.147 177.891 175.800 -0.093 0.000 1.094 241 F CA 0.864 58.672 58.000 -0.321 0.000 1.290 241 F CB -0.017 38.673 39.000 -0.517 0.000 1.017 241 F HN -0.199 nan 8.300 nan 0.000 0.483 242 M N -0.257 119.414 119.600 0.119 0.000 2.374 242 M HA -0.104 4.376 4.480 0.000 0.000 0.264 242 M C 0.506 176.820 176.300 0.022 0.000 1.067 242 M CA 1.237 56.571 55.300 0.056 0.000 1.103 242 M CB -0.828 31.857 32.600 0.142 0.000 1.402 242 M HN 0.162 nan 8.290 nan 0.000 0.444 243 D N -0.632 119.808 120.400 0.065 0.000 2.520 243 D HA 0.314 4.954 4.640 0.000 0.000 0.223 243 D C 0.313 176.660 176.300 0.078 0.000 1.186 243 D CA 0.127 54.167 54.000 0.066 0.000 0.821 243 D CB 1.375 42.227 40.800 0.087 0.000 1.072 243 D HN 0.249 nan 8.370 nan 0.000 0.518 244 L N 1.499 122.790 121.223 0.113 0.000 2.334 244 L HA 0.316 4.656 4.340 0.000 0.000 0.276 244 L C 0.066 176.996 176.870 0.100 0.000 1.014 244 L CA -0.990 53.939 54.840 0.149 0.000 0.815 244 L CB 1.775 44.008 42.059 0.289 0.000 1.268 244 L HN -0.314 nan 8.230 nan 0.000 0.428 245 D N 1.647 122.088 120.400 0.069 0.000 2.419 245 D HA -0.082 4.558 4.640 0.000 0.000 0.236 245 D C 0.843 177.163 176.300 0.034 0.000 1.165 245 D CA 0.022 54.029 54.000 0.013 0.000 0.882 245 D CB 0.853 41.656 40.800 0.004 0.000 1.201 245 D HN 0.586 nan 8.370 nan 0.000 0.443 246 D N 1.662 121.980 120.400 -0.137 0.000 2.103 246 D HA -0.264 4.376 4.640 0.000 0.000 0.190 246 D C 1.060 177.379 176.300 0.031 0.000 0.997 246 D CA 1.480 55.311 54.000 -0.282 0.000 0.833 246 D CB -0.377 39.819 40.800 -1.007 0.000 0.961 246 D HN 0.586 nan 8.370 nan 0.000 0.447 247 D N 1.704 122.093 120.400 -0.018 0.000 2.106 247 D HA -0.195 4.445 4.640 0.000 0.000 0.191 247 D C 2.377 178.737 176.300 0.100 0.000 0.997 247 D CA 1.501 55.527 54.000 0.043 0.000 0.834 247 D CB -0.816 39.989 40.800 0.008 0.000 0.956 247 D HN 0.298 nan 8.370 nan 0.000 0.448 248 V N 0.851 120.827 119.914 0.103 0.000 2.231 248 V HA -0.264 3.856 4.120 0.000 0.000 0.248 248 V C 2.511 178.711 176.094 0.176 0.000 1.054 248 V CA 2.139 64.506 62.300 0.112 0.000 1.015 248 V CB -1.048 30.842 31.823 0.111 0.000 0.638 248 V HN 0.161 nan 8.190 nan 0.000 0.444 249 F N 0.578 120.627 119.950 0.165 0.000 2.091 249 F HA -0.234 4.293 4.527 0.000 0.000 0.299 249 F C 2.197 178.209 175.800 0.354 0.000 1.103 249 F CA 2.020 60.208 58.000 0.313 0.000 1.228 249 F CB -0.292 38.941 39.000 0.389 0.000 0.984 249 F HN 0.060 nan 8.300 nan 0.000 0.477 250 I N 0.339 121.201 120.570 0.486 0.000 2.423 250 I HA -0.332 3.838 4.170 0.000 0.000 0.254 250 I C 2.544 178.701 176.117 0.067 0.000 1.151 250 I CA 1.026 62.511 61.300 0.308 0.000 1.421 250 I CB -0.940 37.245 38.000 0.308 0.000 1.079 250 I HN 0.337 nan 8.210 nan 0.000 0.431 251 A N 0.714 123.552 122.820 0.030 0.000 1.855 251 A HA -0.176 4.144 4.320 0.000 0.000 0.213 251 A C 2.384 179.884 177.584 -0.140 0.000 1.195 251 A CA 1.162 53.173 52.037 -0.042 0.000 0.610 251 A CB -0.467 18.518 19.000 -0.025 0.000 0.837 251 A HN 0.258 nan 8.150 nan 0.000 0.444 252 K N -1.469 118.796 120.400 -0.225 0.000 2.228 252 K HA -0.196 4.124 4.320 0.000 0.000 0.205 252 K C 0.220 176.385 176.600 -0.725 0.000 1.045 252 K CA 1.691 57.688 56.287 -0.484 0.000 0.931 252 K CB -0.226 31.894 32.500 -0.632 0.000 0.727 252 K HN 0.639 nan 8.250 nan 0.000 0.458 253 Y N -0.086 120.047 120.300 -0.279 0.000 2.696 253 Y HA 0.248 4.798 4.550 0.000 0.000 0.260 253 Y C 0.155 175.954 175.900 -0.167 0.000 1.165 253 Y CA -0.482 57.478 58.100 -0.234 0.000 1.189 253 Y CB 0.641 38.900 38.460 -0.334 0.000 1.180 253 Y HN -0.133 nan 8.280 nan 0.000 0.538 254 S N 1.268 116.925 115.700 -0.072 0.000 3.348 254 S HA -0.217 4.253 4.470 0.000 0.000 0.366 254 S C 0.877 175.413 174.600 -0.107 0.000 0.953 254 S CA 0.533 58.684 58.200 -0.082 0.000 1.255 254 S CB -1.357 61.795 63.200 -0.079 0.000 0.906 254 S HN 0.554 nan 8.310 nan 0.000 0.495 255 L N 0.148 121.314 121.223 -0.094 0.000 2.611 255 L HA -0.022 4.318 4.340 0.000 0.000 0.229 255 L C 2.158 178.926 176.870 -0.169 0.000 1.137 255 L CA -0.211 54.546 54.840 -0.138 0.000 0.901 255 L CB -0.212 41.688 42.059 -0.266 0.000 1.098 255 L HN 0.346 nan 8.230 nan 0.000 0.456 256 Q N 1.506 121.216 119.800 -0.151 0.000 1.964 256 Q HA -0.277 4.063 4.340 0.000 0.000 0.239 256 Q C 0.782 176.706 176.000 -0.128 0.000 1.066 256 Q CA 2.182 57.919 55.803 -0.111 0.000 0.907 256 Q CB -1.127 27.532 28.738 -0.132 0.000 1.030 256 Q HN 0.647 nan 8.270 nan 0.000 0.435 257 D N -0.783 119.443 120.400 -0.291 0.000 2.934 257 D HA 0.008 4.648 4.640 0.000 0.000 0.237 257 D C -0.064 176.111 176.300 -0.208 0.000 1.158 257 D CA 0.014 53.881 54.000 -0.222 0.000 0.971 257 D CB -0.762 39.915 40.800 -0.206 0.000 1.123 257 D HN 0.472 nan 8.370 nan 0.000 0.467 258 Y N -0.524 119.854 120.300 0.130 0.000 2.779 258 Y HA 0.321 4.871 4.550 0.000 0.000 0.251 258 Y C 1.512 177.634 175.900 0.370 0.000 1.145 258 Y CA -0.602 57.626 58.100 0.213 0.000 1.201 258 Y CB 0.853 39.410 38.460 0.162 0.000 1.281 258 Y HN 0.309 nan 8.280 nan 0.000 0.563 259 A N -0.213 122.867 122.820 0.432 0.000 2.822 259 A HA -0.336 3.984 4.320 0.000 0.000 0.279 259 A C 1.089 178.992 177.584 0.531 0.000 1.356 259 A CA 1.498 53.776 52.037 0.402 0.000 0.961 259 A CB -2.499 16.700 19.000 0.331 0.000 0.977 259 A HN 0.580 nan 8.150 nan 0.000 0.650 260 F N 0.204 120.384 119.950 0.383 0.000 2.141 260 F HA -0.239 4.288 4.527 0.000 0.000 0.300 260 F C 2.267 178.359 175.800 0.487 0.000 1.079 260 F CA 2.120 60.381 58.000 0.435 0.000 1.264 260 F CB -0.164 39.149 39.000 0.521 0.000 1.011 260 F HN 0.459 nan 8.300 nan 0.000 0.487 261 E N -0.677 119.887 120.200 0.606 0.000 2.035 261 E HA -0.310 4.040 4.350 0.000 0.000 0.204 261 E C 2.106 178.912 176.600 0.343 0.000 1.025 261 E CA 2.015 58.680 56.400 0.442 0.000 0.835 261 E CB -1.006 28.840 29.700 0.243 0.000 0.764 261 E HN 0.537 nan 8.360 nan 0.000 0.457 262 H N 0.562 119.740 119.070 0.179 0.000 2.274 262 H HA -0.091 4.465 4.556 0.000 0.000 0.296 262 H C 2.223 177.575 175.328 0.039 0.000 1.061 262 H CA 2.435 58.529 56.048 0.076 0.000 1.226 262 H CB -0.499 29.314 29.762 0.084 0.000 1.370 262 H HN -0.050 nan 8.280 nan 0.000 0.507 263 V N -0.323 119.683 119.914 0.153 0.000 2.282 263 V HA -0.257 3.863 4.120 0.000 0.000 0.249 263 V C 2.374 178.363 176.094 -0.176 0.000 1.057 263 V CA 1.946 64.266 62.300 0.034 0.000 1.032 263 V CB -0.481 31.479 31.823 0.228 0.000 0.645 263 V HN 0.425 nan 8.190 nan 0.000 0.447 264 V N -2.868 116.916 119.914 -0.216 0.000 3.263 264 V HA 0.046 4.166 4.120 0.000 0.000 0.248 264 V C 1.842 177.784 176.094 -0.254 0.000 1.145 264 V CA 0.674 62.718 62.300 -0.428 0.000 1.107 264 V CB -0.355 30.945 31.823 -0.871 0.000 0.797 264 V HN 0.469 nan 8.190 nan 0.000 0.467 265 Y N 1.308 121.620 120.300 0.021 0.000 2.436 265 Y HA 0.505 5.055 4.550 0.000 0.000 0.288 265 Y C 1.635 177.500 175.900 -0.057 0.000 1.112 265 Y CA 0.644 58.788 58.100 0.073 0.000 1.220 265 Y CB -0.063 38.454 38.460 0.095 0.000 1.073 265 Y HN 0.327 nan 8.280 nan 0.000 0.552 266 G N 0.598 109.358 108.800 -0.067 0.000 2.764 266 G HA2 -0.093 3.868 3.960 0.000 0.000 0.686 266 G HA3 -0.093 3.868 3.960 0.000 0.000 0.686 266 G C -0.445 174.127 174.900 -0.546 0.000 1.258 266 G CA -0.284 44.557 45.100 -0.432 0.000 0.846 266 G HN 0.478 nan 8.290 nan 0.000 0.596 267 S N 0.225 115.545 115.700 -0.635 0.000 2.451 267 S HA 0.779 5.249 4.470 0.000 0.000 0.301 267 S C -0.019 174.209 174.600 -0.620 0.000 1.116 267 S CA -0.759 57.187 58.200 -0.424 0.000 1.093 267 S CB 1.655 64.790 63.200 -0.109 0.000 1.017 267 S HN 0.852 nan 8.310 nan 0.000 0.482 268 F N 1.229 121.175 119.950 -0.006 0.000 2.668 268 F HA 0.393 4.920 4.527 0.000 0.000 0.301 268 F C 1.442 177.241 175.800 -0.002 0.000 1.106 268 F CA -0.709 57.285 58.000 -0.011 0.000 1.289 268 F CB -0.428 38.562 39.000 -0.017 0.000 1.006 268 F HN 0.595 nan 8.300 nan 0.000 0.535 269 N N -0.285 118.482 118.700 0.112 0.000 2.446 269 N HA -0.028 4.712 4.740 0.000 0.000 0.179 269 N C 0.575 176.118 175.510 0.056 0.000 1.054 269 N CA 0.227 53.324 53.050 0.079 0.000 0.905 269 N CB 0.223 38.743 38.487 0.054 0.000 0.973 269 N HN 0.298 nan 8.380 nan 0.000 0.448 270 Q N 0.251 120.078 119.800 0.044 0.000 2.448 270 Q HA 0.299 4.639 4.340 0.000 0.000 0.192 270 Q C 0.648 176.674 176.000 0.043 0.000 1.001 270 Q CA -0.301 55.521 55.803 0.032 0.000 1.018 270 Q CB 0.676 29.423 28.738 0.015 0.000 1.290 270 Q HN -0.154 nan 8.270 nan 0.000 0.517 271 K N -0.530 119.890 120.400 0.033 0.000 2.262 271 K HA 0.172 4.492 4.320 0.000 0.000 0.200 271 K C -0.228 176.394 176.600 0.036 0.000 1.049 271 K CA 0.487 56.798 56.287 0.040 0.000 0.979 271 K CB 0.274 32.794 32.500 0.034 0.000 0.773 271 K HN 0.286 nan 8.250 nan 0.000 0.474 272 I N 1.562 122.141 120.570 0.015 0.000 2.321 272 I HA 0.158 4.329 4.170 0.000 0.000 0.291 272 I C -0.018 176.077 176.117 -0.037 0.000 0.998 272 I CA -0.531 60.764 61.300 -0.008 0.000 1.227 272 I CB 1.059 39.050 38.000 -0.016 0.000 1.368 272 I HN -0.048 nan 8.210 nan 0.000 0.466 273 I N 5.323 125.857 120.570 -0.061 0.000 2.826 273 I HA 0.059 4.230 4.170 0.000 0.000 0.295 273 I C 1.173 177.146 176.117 -0.240 0.000 1.213 273 I CA 0.477 61.670 61.300 -0.179 0.000 1.436 273 I CB 0.140 38.036 38.000 -0.173 0.000 1.348 273 I HN 0.766 nan 8.210 nan 0.000 0.570 274 G N 4.245 112.850 108.800 -0.324 0.000 2.338 274 G HA2 0.509 4.469 3.960 0.000 0.000 0.298 274 G HA3 0.509 4.469 3.960 0.000 0.000 0.298 274 G C 0.444 174.870 174.900 -0.791 0.000 1.140 274 G CA 0.241 45.165 45.100 -0.294 0.000 0.860 274 G HN 1.099 nan 8.290 nan 0.000 0.470 275 G N 1.133 109.358 108.800 -0.958 0.000 2.556 275 G HA2 0.109 4.069 3.960 0.000 0.000 0.283 275 G HA3 0.109 4.069 3.960 0.000 0.000 0.283 275 G C 0.466 174.747 174.900 -1.032 0.000 1.177 275 G CA 0.481 44.983 45.100 -0.996 0.000 0.978 275 G HN 2.286 nan 8.290 nan 0.000 0.554 276 L N -0.700 120.056 121.223 -0.777 0.000 3.385 276 L HA -0.121 4.219 4.340 0.000 0.000 0.550 276 L C 0.770 177.271 176.870 -0.614 0.000 1.326 276 L CA 1.659 56.157 54.840 -0.569 0.000 0.932 276 L CB -1.570 40.231 42.059 -0.429 0.000 1.684 276 L HN 0.964 nan 8.230 nan 0.000 0.848 277 H N -0.411 118.508 119.070 -0.252 0.000 2.705 277 H HA 0.410 4.966 4.556 0.000 0.000 0.269 277 H C 0.377 175.513 175.328 -0.319 0.000 0.998 277 H CA -0.060 55.837 56.048 -0.252 0.000 1.193 277 H CB 0.588 30.221 29.762 -0.215 0.000 1.485 277 H HN 0.278 nan 8.280 nan 0.000 0.521 278 L N 0.942 121.969 121.223 -0.327 0.000 2.317 278 L HA 0.099 4.439 4.340 0.000 0.000 0.281 278 L C 1.292 177.980 176.870 -0.303 0.000 1.024 278 L CA -0.324 54.271 54.840 -0.407 0.000 0.810 278 L CB 2.078 43.730 42.059 -0.677 0.000 1.240 278 L HN -0.046 nan 8.230 nan 0.000 0.427 279 L N 3.533 124.624 121.223 -0.220 0.000 2.012 279 L HA -0.185 4.155 4.340 0.000 0.000 0.210 279 L C 1.952 178.557 176.870 -0.441 0.000 1.073 279 L CA 1.774 56.497 54.840 -0.195 0.000 0.748 279 L CB -0.483 41.562 42.059 -0.023 0.000 0.891 279 L HN 0.705 nan 8.230 nan 0.000 0.431 280 I N -0.811 119.437 120.570 -0.536 0.000 2.315 280 I HA -0.291 3.879 4.170 0.000 0.000 0.251 280 I C 2.158 177.991 176.117 -0.474 0.000 1.125 280 I CA 1.468 62.280 61.300 -0.814 0.000 1.392 280 I CB -0.581 37.155 38.000 -0.440 0.000 1.065 280 I HN 0.469 nan 8.210 nan 0.000 0.424 281 G N 0.649 109.226 108.800 -0.372 0.000 2.418 281 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 281 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 281 G C 1.436 176.272 174.900 -0.107 0.000 1.158 281 G CA 0.507 45.520 45.100 -0.145 0.000 0.771 281 G HN 0.304 nan 8.290 nan 0.000 0.545 282 L N 1.360 122.475 121.223 -0.179 0.000 2.083 282 L HA 0.094 4.434 4.340 0.000 0.000 0.209 282 L C 3.260 180.028 176.870 -0.171 0.000 1.083 282 L CA 1.633 56.396 54.840 -0.128 0.000 0.752 282 L CB -0.739 41.249 42.059 -0.118 0.000 0.899 282 L HN 0.268 nan 8.230 nan 0.000 0.433 283 A N -0.456 122.172 122.820 -0.321 0.000 1.877 283 A HA -0.260 4.060 4.320 0.000 0.000 0.216 283 A C 2.517 180.006 177.584 -0.159 0.000 1.186 283 A CA 1.884 53.735 52.037 -0.311 0.000 0.620 283 A CB -0.593 17.990 19.000 -0.695 0.000 0.822 283 A HN 0.359 nan 8.150 nan 0.000 0.443 284 R N -0.814 119.614 120.500 -0.120 0.000 2.105 284 R HA -0.207 4.133 4.340 0.000 0.000 0.239 284 R C 2.374 178.640 176.300 -0.056 0.000 1.135 284 R CA 1.853 57.917 56.100 -0.061 0.000 0.967 284 R CB -0.197 30.065 30.300 -0.064 0.000 0.861 284 R HN 0.425 nan 8.270 nan 0.000 0.442 285 R N 0.805 121.279 120.500 -0.042 0.000 2.070 285 R HA -0.163 4.177 4.340 0.000 0.000 0.233 285 R C 2.096 178.337 176.300 -0.097 0.000 1.137 285 R CA 2.146 58.212 56.100 -0.057 0.000 0.945 285 R CB -0.810 29.471 30.300 -0.031 0.000 0.845 285 R HN 0.201 nan 8.270 nan 0.000 0.430 286 Q N 0.352 120.096 119.800 -0.093 0.000 2.404 286 Q HA -0.232 4.108 4.340 0.000 0.000 0.214 286 Q C 1.858 177.816 176.000 -0.070 0.000 0.992 286 Q CA 2.004 57.755 55.803 -0.088 0.000 0.899 286 Q CB -0.133 28.557 28.738 -0.080 0.000 0.921 286 Q HN 0.578 nan 8.270 nan 0.000 0.453 287 Q N -0.753 119.010 119.800 -0.062 0.000 2.119 287 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 287 Q C 1.422 177.391 176.000 -0.053 0.000 0.972 287 Q CA 1.710 57.486 55.803 -0.046 0.000 0.847 287 Q CB 0.110 28.826 28.738 -0.038 0.000 0.903 287 Q HN 0.507 nan 8.270 nan 0.000 0.433 288 K N -1.963 118.394 120.400 -0.072 0.000 2.464 288 K HA 0.233 4.553 4.320 0.000 0.000 0.206 288 K C 0.289 176.829 176.600 -0.099 0.000 1.186 288 K CA -0.047 56.195 56.287 -0.075 0.000 0.990 288 K CB 1.022 33.479 32.500 -0.072 0.000 1.003 288 K HN -0.122 nan 8.250 nan 0.000 0.562 289 S N 0.917 116.539 115.700 -0.130 0.000 2.547 289 S HA 0.295 4.765 4.470 0.000 0.000 0.281 289 S C -1.640 172.873 174.600 -0.145 0.000 1.118 289 S CA -0.855 57.248 58.200 -0.161 0.000 0.947 289 S CB 1.251 64.291 63.200 -0.266 0.000 1.053 289 S HN 0.311 nan 8.310 nan 0.000 0.482 290 N N 3.959 122.588 118.700 -0.119 0.000 2.442 290 N HA 0.244 4.984 4.740 0.000 0.000 0.265 290 N C -1.027 174.418 175.510 -0.108 0.000 1.138 290 N CA 0.098 53.089 53.050 -0.098 0.000 0.956 290 N CB 0.192 38.634 38.487 -0.075 0.000 1.067 290 N HN 0.652 nan 8.380 nan 0.000 0.474 291 L N 4.251 125.413 121.223 -0.102 0.000 2.276 291 L HA 0.365 4.705 4.340 0.000 0.000 0.286 291 L C -0.670 176.150 176.870 -0.083 0.000 1.024 291 L CA -1.037 53.749 54.840 -0.090 0.000 0.826 291 L CB 1.224 43.230 42.059 -0.088 0.000 1.211 291 L HN 0.344 nan 8.230 nan 0.000 0.422 292 V N 5.532 125.411 119.914 -0.059 0.000 2.368 292 V HA 0.242 4.362 4.120 0.000 0.000 0.266 292 V C 0.215 176.269 176.094 -0.065 0.000 1.045 292 V CA -0.343 61.920 62.300 -0.061 0.000 0.899 292 V CB 1.229 33.031 31.823 -0.036 0.000 1.006 292 V HN 0.419 nan 8.190 nan 0.000 0.470 293 I N 5.281 125.765 120.570 -0.143 0.000 2.359 293 I HA 0.419 4.589 4.170 0.000 0.000 0.294 293 I C 0.302 176.305 176.117 -0.191 0.000 0.987 293 I CA 0.127 61.297 61.300 -0.218 0.000 1.225 293 I CB 1.513 39.197 38.000 -0.527 0.000 1.366 293 I HN 0.618 nan 8.210 nan 0.000 0.466 294 Q N 4.923 124.650 119.800 -0.121 0.000 2.345 294 Q HA 0.681 5.021 4.340 0.000 0.000 0.268 294 Q C -0.892 174.942 176.000 -0.277 0.000 1.054 294 Q CA -0.891 54.799 55.803 -0.187 0.000 0.835 294 Q CB 2.815 31.457 28.738 -0.161 0.000 1.339 294 Q HN 0.538 nan 8.270 nan 0.000 0.447 295 E N 1.800 121.768 120.200 -0.387 0.000 2.378 295 E HA 0.187 4.537 4.350 0.000 0.000 0.282 295 E C -0.853 175.537 176.600 -0.350 0.000 0.910 295 E CA -0.174 56.042 56.400 -0.307 0.000 0.816 295 E CB 0.565 30.313 29.700 0.079 0.000 1.359 295 E HN 0.523 nan 8.360 nan 0.000 0.397 296 F N 2.320 122.316 119.950 0.077 0.000 2.367 296 F HA 0.097 4.624 4.527 0.000 0.000 0.298 296 F C 0.977 176.769 175.800 -0.014 0.000 1.094 296 F CA 0.121 58.137 58.000 0.028 0.000 1.409 296 F CB 0.307 39.326 39.000 0.032 0.000 1.064 296 F HN 0.203 nan 8.300 nan 0.000 0.528 297 V N 1.746 121.686 119.914 0.043 0.000 2.257 297 V HA 0.255 4.375 4.120 0.000 0.000 0.269 297 V C -0.101 175.841 176.094 -0.253 0.000 1.040 297 V CA -0.658 61.572 62.300 -0.117 0.000 0.813 297 V CB 0.241 31.966 31.823 -0.164 0.000 1.065 297 V HN 0.241 nan 8.190 nan 0.000 0.457 298 T N 2.342 116.791 114.554 -0.174 0.000 2.758 298 T HA 0.828 5.178 4.350 0.000 0.000 0.285 298 T C -0.787 173.900 174.700 -0.022 0.000 0.981 298 T CA -0.541 61.506 62.100 -0.089 0.000 0.965 298 T CB 1.358 70.249 68.868 0.039 0.000 0.927 298 T HN 0.735 nan 8.240 nan 0.000 0.448 299 Y N -0.790 119.598 120.300 0.148 0.000 2.765 299 Y HA 0.551 5.101 4.550 0.000 0.000 0.350 299 Y C -1.210 174.777 175.900 0.146 0.000 1.196 299 Y CA -2.167 56.006 58.100 0.120 0.000 1.119 299 Y CB -0.091 38.422 38.460 0.088 0.000 1.368 299 Y HN 0.569 nan 8.280 nan 0.000 0.463 300 D N 1.992 122.629 120.400 0.396 0.000 2.426 300 D HA 0.409 5.049 4.640 0.000 0.000 0.261 300 D C -0.454 175.977 176.300 0.219 0.000 1.245 300 D CA 1.192 55.352 54.000 0.267 0.000 0.917 300 D CB 0.282 41.155 40.800 0.122 0.000 1.123 300 D HN 0.914 nan 8.370 nan 0.000 0.508 301 S N 1.462 117.233 115.700 0.118 0.000 2.540 301 S HA 0.342 4.812 4.470 0.000 0.000 0.275 301 S C 0.943 175.432 174.600 -0.185 0.000 1.123 301 S CA -0.791 57.394 58.200 -0.026 0.000 0.907 301 S CB 1.830 65.030 63.200 -0.000 0.000 1.081 301 S HN 0.178 nan 8.310 nan 0.000 0.476 302 S N 1.390 117.029 115.700 -0.102 0.000 2.365 302 S HA -0.041 4.429 4.470 0.000 0.000 0.225 302 S C 0.506 174.917 174.600 -0.315 0.000 1.039 302 S CA 1.433 59.513 58.200 -0.200 0.000 1.033 302 S CB -0.535 62.475 63.200 -0.317 0.000 0.887 302 S HN 0.708 nan 8.310 nan 0.000 0.447 303 I N 0.734 121.067 120.570 -0.394 0.000 2.378 303 I HA 0.341 4.511 4.170 0.000 0.000 0.291 303 I C -0.255 175.583 176.117 -0.465 0.000 0.992 303 I CA -0.376 60.694 61.300 -0.382 0.000 1.154 303 I CB 1.410 39.176 38.000 -0.390 0.000 1.315 303 I HN 0.086 nan 8.210 nan 0.000 0.448 304 H N 2.561 121.421 119.070 -0.349 0.000 2.508 304 H HA 0.656 5.212 4.556 0.000 0.000 0.344 304 H C -0.360 174.601 175.328 -0.611 0.000 1.192 304 H CA -0.467 55.262 56.048 -0.531 0.000 1.290 304 H CB 1.538 30.763 29.762 -0.895 0.000 1.571 304 H HN 0.406 nan 8.280 nan 0.000 0.555 305 S N 1.880 117.312 115.700 -0.446 0.000 2.774 305 S HA 0.367 4.837 4.470 0.000 0.000 0.297 305 S C -1.571 172.912 174.600 -0.195 0.000 1.143 305 S CA -0.649 57.375 58.200 -0.293 0.000 1.090 305 S CB -0.330 62.783 63.200 -0.145 0.000 1.019 305 S HN 0.393 nan 8.310 nan 0.000 0.482 306 Y N 2.170 122.436 120.300 -0.056 0.000 2.568 306 Y HA 0.556 5.107 4.550 0.000 0.000 0.327 306 Y C -0.335 175.516 175.900 -0.082 0.000 1.163 306 Y CA -1.708 56.341 58.100 -0.085 0.000 1.219 306 Y CB 0.691 39.109 38.460 -0.071 0.000 1.308 306 Y HN 0.658 nan 8.280 nan 0.000 0.503 307 F N 2.543 122.506 119.950 0.022 0.000 2.307 307 F HA 0.527 5.055 4.527 0.000 0.000 0.369 307 F C -0.772 175.034 175.800 0.009 0.000 1.076 307 F CA -0.517 57.489 58.000 0.009 0.000 1.149 307 F CB -0.080 38.911 39.000 -0.014 0.000 1.410 307 F HN 0.249 nan 8.300 nan 0.000 0.481 308 I N 3.814 124.444 120.570 0.099 0.000 2.499 308 I HA 0.351 4.521 4.170 0.000 0.000 0.296 308 I C -0.139 176.069 176.117 0.152 0.000 0.992 308 I CA -0.189 61.177 61.300 0.110 0.000 1.297 308 I CB 1.656 39.692 38.000 0.059 0.000 1.410 308 I HN 0.392 nan 8.210 nan 0.000 0.507 309 T N 3.173 117.803 114.554 0.127 0.000 2.928 309 T HA 0.190 4.540 4.350 0.000 0.000 0.296 309 T C -1.076 173.654 174.700 0.051 0.000 1.000 309 T CA -0.590 61.580 62.100 0.117 0.000 0.989 309 T CB 1.471 70.410 68.868 0.118 0.000 1.005 309 T HN 0.493 nan 8.240 nan 0.000 0.442 310 D N 1.586 122.013 120.400 0.045 0.000 2.317 310 D HA 0.201 4.841 4.640 0.000 0.000 0.234 310 D C 1.207 177.461 176.300 -0.078 0.000 1.112 310 D CA -0.395 53.564 54.000 -0.069 0.000 0.840 310 D CB 1.113 41.812 40.800 -0.170 0.000 1.078 310 D HN 0.635 nan 8.370 nan 0.000 0.486 311 E N 2.877 123.019 120.200 -0.097 0.000 2.110 311 E HA -0.241 4.109 4.350 0.000 0.000 0.193 311 E C 0.666 177.217 176.600 -0.081 0.000 0.988 311 E CA 1.040 57.395 56.400 -0.075 0.000 0.804 311 E CB 0.220 29.876 29.700 -0.073 0.000 0.745 311 E HN 0.417 nan 8.360 nan 0.000 0.458 312 N N -0.436 118.188 118.700 -0.126 0.000 2.416 312 N HA -0.059 4.681 4.740 0.000 0.000 0.177 312 N C 1.403 176.863 175.510 -0.083 0.000 1.036 312 N CA 1.192 54.178 53.050 -0.108 0.000 0.901 312 N CB 0.448 38.852 38.487 -0.138 0.000 0.976 312 N HN 0.187 nan 8.380 nan 0.000 0.444 313 S N -2.269 113.380 115.700 -0.085 0.000 2.559 313 S HA 0.328 4.799 4.470 0.000 0.000 0.226 313 S C 1.428 176.040 174.600 0.020 0.000 1.030 313 S CA 0.340 58.530 58.200 -0.016 0.000 0.956 313 S CB 0.533 63.751 63.200 0.030 0.000 0.900 313 S HN 0.262 nan 8.310 nan 0.000 0.510 314 G N 1.365 110.173 108.800 0.012 0.000 2.148 314 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 314 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 314 G C 0.124 175.065 174.900 0.067 0.000 0.981 314 G CA 0.452 45.572 45.100 0.034 0.000 0.670 314 G HN 0.943 nan 8.290 nan 0.000 0.528 315 S N -0.267 115.495 115.700 0.103 0.000 2.617 315 S HA 0.818 5.288 4.470 0.000 0.000 0.269 315 S C 0.459 175.142 174.600 0.139 0.000 1.292 315 S CA 1.058 59.343 58.200 0.142 0.000 1.010 315 S CB 1.281 64.632 63.200 0.251 0.000 0.944 315 S HN 2.043 nan 8.310 nan 0.000 0.536 316 S N 2.454 118.216 115.700 0.104 0.000 2.636 316 S HA 0.621 5.091 4.470 0.000 0.000 0.266 316 S C -1.654 172.945 174.600 -0.002 0.000 1.147 316 S CA -1.034 57.218 58.200 0.087 0.000 0.815 316 S CB 1.381 64.671 63.200 0.150 0.000 1.119 316 S HN 0.794 nan 8.310 nan 0.000 0.470 317 K N 0.156 120.494 120.400 -0.103 0.000 2.561 317 K HA 0.495 4.815 4.320 0.000 0.000 0.254 317 K C 0.304 176.506 176.600 -0.664 0.000 0.942 317 K CA -0.393 55.747 56.287 -0.245 0.000 0.818 317 K CB 1.961 34.359 32.500 -0.171 0.000 1.306 317 K HN 0.645 nan 8.250 nan 0.000 0.435 318 S N 0.651 115.859 115.700 -0.820 0.000 2.345 318 S HA -0.046 4.424 4.470 0.000 0.000 0.220 318 S C 0.685 174.834 174.600 -0.752 0.000 1.031 318 S CA 0.577 57.905 58.200 -1.452 0.000 0.996 318 S CB 0.111 63.037 63.200 -0.456 0.000 0.882 318 S HN 0.384 nan 8.310 nan 0.000 0.445 319 V N 1.230 120.942 119.914 -0.336 0.000 2.349 319 V HA 0.442 4.562 4.120 0.000 0.000 0.284 319 V C -0.756 175.269 176.094 -0.114 0.000 1.014 319 V CA -0.862 61.343 62.300 -0.159 0.000 0.826 319 V CB 0.878 32.660 31.823 -0.068 0.000 1.009 319 V HN 0.512 nan 8.190 nan 0.000 0.431 320 C N 5.692 124.934 119.300 -0.097 0.000 2.407 320 C HA 0.642 5.102 4.460 0.000 0.000 0.328 320 C C 0.712 175.682 174.990 -0.033 0.000 1.137 320 C CA -0.330 58.666 59.018 -0.036 0.000 1.390 320 C CB 0.274 27.966 27.740 -0.080 0.000 1.989 320 C HN 0.972 nan 8.230 nan 0.000 0.432 321 T N 3.183 117.735 114.554 -0.003 0.000 2.814 321 T HA 0.575 4.925 4.350 0.000 0.000 0.297 321 T C -0.252 174.417 174.700 -0.052 0.000 0.956 321 T CA -0.344 61.692 62.100 -0.107 0.000 1.123 321 T CB 0.814 69.569 68.868 -0.188 0.000 0.902 321 T HN 0.608 nan 8.240 nan 0.000 0.528 322 V N 5.124 124.931 119.914 -0.178 0.000 2.604 322 V HA 0.624 4.744 4.120 0.000 0.000 0.305 322 V C -0.138 175.871 176.094 -0.141 0.000 1.043 322 V CA -1.068 61.155 62.300 -0.128 0.000 0.888 322 V CB 1.714 33.501 31.823 -0.059 0.000 0.995 322 V HN 1.033 nan 8.190 nan 0.000 0.429 323 I N 2.528 123.018 120.570 -0.132 0.000 2.582 323 I HA 0.539 4.709 4.170 0.000 0.000 0.292 323 I C -1.234 174.832 176.117 -0.085 0.000 1.066 323 I CA -0.481 60.751 61.300 -0.112 0.000 1.053 323 I CB 2.286 40.203 38.000 -0.138 0.000 1.241 323 I HN 0.700 nan 8.210 nan 0.000 0.421 324 D N 8.359 128.746 120.400 -0.021 0.000 2.500 324 D HA 0.351 4.991 4.640 0.000 0.000 0.219 324 D C -1.048 175.255 176.300 0.004 0.000 1.137 324 D CA -0.023 53.985 54.000 0.013 0.000 0.946 324 D CB 0.263 41.120 40.800 0.095 0.000 1.022 324 D HN 0.387 nan 8.370 nan 0.000 0.518 325 L N 2.779 123.983 121.223 -0.033 0.000 2.322 325 L HA 0.374 4.714 4.340 0.000 0.000 0.279 325 L C 0.221 177.099 176.870 0.014 0.000 1.036 325 L CA -1.519 53.323 54.840 0.003 0.000 0.807 325 L CB 1.721 43.805 42.059 0.042 0.000 1.226 325 L HN 0.264 nan 8.230 nan 0.000 0.433 326 L N 2.394 123.636 121.223 0.031 0.000 2.559 326 L HA -0.076 4.265 4.340 0.000 0.000 0.274 326 L C 1.010 177.908 176.870 0.045 0.000 1.205 326 L CA 0.305 55.165 54.840 0.033 0.000 0.907 326 L CB 0.495 42.571 42.059 0.028 0.000 1.153 326 L HN 0.538 nan 8.230 nan 0.000 0.490 327 L N 3.973 125.207 121.223 0.018 0.000 2.089 327 L HA -0.255 4.085 4.340 0.000 0.000 0.213 327 L C 1.646 178.585 176.870 0.114 0.000 1.079 327 L CA 2.141 56.998 54.840 0.027 0.000 0.758 327 L CB -0.768 41.240 42.059 -0.086 0.000 0.891 327 L HN 0.884 nan 8.230 nan 0.000 0.433 328 D N -0.622 119.817 120.400 0.065 0.000 2.103 328 D HA -0.217 4.424 4.640 0.000 0.000 0.190 328 D C 1.832 178.161 176.300 0.049 0.000 0.997 328 D CA 1.725 55.754 54.000 0.050 0.000 0.833 328 D CB -0.251 40.571 40.800 0.036 0.000 0.961 328 D HN 0.413 nan 8.370 nan 0.000 0.447 329 D N -0.355 120.072 120.400 0.046 0.000 2.133 329 D HA -0.178 4.462 4.640 0.000 0.000 0.195 329 D C 1.848 178.160 176.300 0.020 0.000 0.997 329 D CA 0.659 54.670 54.000 0.019 0.000 0.840 329 D CB -0.317 40.492 40.800 0.015 0.000 0.947 329 D HN 0.178 nan 8.370 nan 0.000 0.452 330 F N 1.437 121.357 119.950 -0.049 0.000 2.134 330 F HA -0.155 4.373 4.527 0.000 0.000 0.299 330 F C 2.284 178.084 175.800 -0.000 0.000 1.097 330 F CA 0.693 58.661 58.000 -0.052 0.000 1.264 330 F CB -0.479 38.481 39.000 -0.067 0.000 1.001 330 F HN -0.222 nan 8.300 nan 0.000 0.479 331 V N 0.320 120.235 119.914 0.001 0.000 2.490 331 V HA -0.253 3.867 4.120 0.000 0.000 0.250 331 V C 1.881 177.850 176.094 -0.209 0.000 1.061 331 V CA 2.566 64.836 62.300 -0.050 0.000 1.064 331 V CB -0.500 31.355 31.823 0.055 0.000 0.670 331 V HN 0.324 nan 8.190 nan 0.000 0.461 332 D N -0.012 120.290 120.400 -0.163 0.000 2.120 332 D HA -0.078 4.563 4.640 0.000 0.000 0.202 332 D C 2.219 178.373 176.300 -0.243 0.000 0.972 332 D CA 1.307 55.211 54.000 -0.160 0.000 0.837 332 D CB -0.176 40.567 40.800 -0.096 0.000 0.989 332 D HN 0.371 nan 8.370 nan 0.000 0.469 333 I N 1.867 122.259 120.570 -0.296 0.000 2.185 333 I HA -0.228 3.942 4.170 0.000 0.000 0.246 333 I C 2.787 178.654 176.117 -0.417 0.000 1.088 333 I CA 1.090 62.178 61.300 -0.352 0.000 1.347 333 I CB -1.447 36.293 38.000 -0.434 0.000 1.041 333 I HN -0.010 nan 8.210 nan 0.000 0.415 334 V N -1.208 118.366 119.914 -0.567 0.000 2.453 334 V HA -0.151 3.969 4.120 0.000 0.000 0.247 334 V C 2.418 178.169 176.094 -0.572 0.000 1.048 334 V CA 1.327 63.265 62.300 -0.604 0.000 1.049 334 V CB -0.879 30.484 31.823 -0.767 0.000 0.672 334 V HN 0.259 nan 8.190 nan 0.000 0.457 335 K N 1.727 121.838 120.400 -0.482 0.000 2.097 335 K HA -0.094 4.226 4.320 0.000 0.000 0.205 335 K C 2.505 179.031 176.600 -0.124 0.000 1.050 335 K CA 1.691 57.832 56.287 -0.244 0.000 0.938 335 K CB -0.356 32.083 32.500 -0.102 0.000 0.718 335 K HN 0.742 nan 8.250 nan 0.000 0.442 336 S N 0.786 116.396 115.700 -0.149 0.000 2.442 336 S HA -0.082 4.388 4.470 0.000 0.000 0.236 336 S C 0.829 175.373 174.600 -0.094 0.000 1.007 336 S CA 0.404 58.542 58.200 -0.104 0.000 0.965 336 S CB -0.392 62.737 63.200 -0.118 0.000 0.773 336 S HN 0.124 nan 8.310 nan 0.000 0.504 337 L N 2.699 123.846 121.223 -0.126 0.000 2.361 337 L HA 0.249 4.589 4.340 0.000 0.000 0.278 337 L C 0.833 177.687 176.870 -0.028 0.000 1.113 337 L CA -0.130 54.657 54.840 -0.090 0.000 0.849 337 L CB 0.323 42.311 42.059 -0.118 0.000 1.155 337 L HN 0.351 nan 8.230 nan 0.000 0.452 338 N N 4.091 122.784 118.700 -0.011 0.000 3.209 338 N HA 0.066 4.807 4.740 0.000 0.000 0.309 338 N C -0.041 175.485 175.510 0.026 0.000 1.384 338 N CA -0.731 52.330 53.050 0.017 0.000 1.173 338 N CB 0.316 38.808 38.487 0.008 0.000 1.460 338 N HN 0.387 nan 8.380 nan 0.000 0.534 339 L N 2.114 123.364 121.223 0.045 0.000 2.827 339 L HA -0.062 4.278 4.340 0.000 0.000 0.293 339 L C 0.366 177.273 176.870 0.061 0.000 1.156 339 L CA 1.017 55.891 54.840 0.057 0.000 1.145 339 L CB -0.220 41.897 42.059 0.097 0.000 1.474 339 L HN 0.161 nan 8.230 nan 0.000 0.442 340 K N 2.629 123.053 120.400 0.040 0.000 2.665 340 K HA 0.294 4.614 4.320 0.000 0.000 0.194 340 K C -1.198 175.420 176.600 0.030 0.000 1.135 340 K CA -0.156 56.154 56.287 0.038 0.000 1.089 340 K CB 0.223 32.741 32.500 0.029 0.000 0.817 340 K HN 0.575 nan 8.250 nan 0.000 0.506 341 C N 0.343 119.658 119.300 0.026 0.000 2.482 341 C HA 0.526 4.986 4.460 0.000 0.000 0.317 341 C C 1.682 176.683 174.990 0.017 0.000 1.197 341 C CA -0.805 58.220 59.018 0.012 0.000 1.432 341 C CB 0.389 28.122 27.740 -0.013 0.000 2.062 341 C HN 0.208 nan 8.230 nan 0.000 0.471 342 V N 3.794 123.729 119.914 0.035 0.000 2.294 342 V HA -0.095 4.025 4.120 0.000 0.000 0.203 342 V C 1.636 177.703 176.094 -0.045 0.000 0.919 342 V CA 1.987 64.335 62.300 0.080 0.000 1.028 342 V CB -0.723 31.167 31.823 0.112 0.000 0.668 342 V HN 0.960 nan 8.190 nan 0.000 0.491 343 S N 1.190 116.772 115.700 -0.196 0.000 3.869 343 S HA 0.200 4.670 4.470 0.000 0.000 0.241 343 S C -0.100 174.246 174.600 -0.423 0.000 1.363 343 S CA -0.410 57.398 58.200 -0.654 0.000 0.894 343 S CB -0.855 61.851 63.200 -0.824 0.000 1.519 343 S HN 0.461 nan 8.310 nan 0.000 0.470 344 K N 2.966 123.170 120.400 -0.327 0.000 2.156 344 K HA 0.437 4.757 4.320 0.000 0.000 0.271 344 K C -0.792 175.688 176.600 -0.198 0.000 0.995 344 K CA -0.654 55.514 56.287 -0.199 0.000 0.890 344 K CB 1.471 33.900 32.500 -0.118 0.000 1.073 344 K HN 0.342 nan 8.250 nan 0.000 0.454 345 V N 6.887 126.719 119.914 -0.137 0.000 2.288 345 V HA 0.243 4.363 4.120 0.000 0.000 0.266 345 V C -0.758 175.315 176.094 -0.036 0.000 1.048 345 V CA -0.582 61.666 62.300 -0.088 0.000 0.842 345 V CB 1.084 32.862 31.823 -0.075 0.000 1.064 345 V HN 0.600 nan 8.190 nan 0.000 0.472 346 V N 7.918 127.827 119.914 -0.010 0.000 2.607 346 V HA 0.523 4.644 4.120 0.000 0.000 0.289 346 V C 0.181 176.298 176.094 0.039 0.000 1.053 346 V CA -0.391 61.903 62.300 -0.010 0.000 0.996 346 V CB 1.590 33.382 31.823 -0.051 0.000 0.995 346 V HN 0.923 nan 8.190 nan 0.000 0.476 347 N N 4.677 123.382 118.700 0.009 0.000 2.421 347 N HA 0.485 5.225 4.740 0.000 0.000 0.285 347 N C -1.140 174.366 175.510 -0.007 0.000 1.027 347 N CA -0.214 52.862 53.050 0.043 0.000 0.918 347 N CB 1.922 40.421 38.487 0.021 0.000 1.152 347 N HN 0.537 nan 8.380 nan 0.000 0.485 348 V N 2.497 122.437 119.914 0.044 0.000 2.483 348 V HA 0.238 4.358 4.120 0.000 0.000 0.297 348 V C 0.256 176.413 176.094 0.104 0.000 1.027 348 V CA -1.085 61.183 62.300 -0.052 0.000 0.855 348 V CB 1.734 33.344 31.823 -0.354 0.000 0.995 348 V HN 0.592 nan 8.190 nan 0.000 0.424 349 N N 4.069 122.790 118.700 0.035 0.000 2.406 349 N HA 0.371 5.111 4.740 0.000 0.000 0.251 349 N C -1.052 174.483 175.510 0.041 0.000 1.069 349 N CA 0.077 53.169 53.050 0.068 0.000 0.947 349 N CB 1.478 39.972 38.487 0.013 0.000 1.111 349 N HN 0.473 nan 8.380 nan 0.000 0.497 350 V N 2.637 122.674 119.914 0.205 0.000 2.735 350 V HA 0.219 4.339 4.120 0.000 0.000 0.310 350 V C -0.243 175.931 176.094 0.133 0.000 1.061 350 V CA -0.862 61.478 62.300 0.068 0.000 0.913 350 V CB 1.794 33.645 31.823 0.045 0.000 1.005 350 V HN 0.648 nan 8.190 nan 0.000 0.428 351 D N 3.411 123.740 120.400 -0.119 0.000 2.692 351 D HA -0.262 4.378 4.640 0.000 0.000 0.233 351 D C 0.538 176.846 176.300 0.013 0.000 1.172 351 D CA 1.301 55.283 54.000 -0.029 0.000 0.636 351 D CB -0.998 39.860 40.800 0.097 0.000 1.028 351 D HN 0.800 nan 8.370 nan 0.000 0.419 352 F N -3.080 116.884 119.950 0.024 0.000 2.953 352 F HA -0.345 4.182 4.527 0.000 0.000 0.292 352 F C 1.155 176.952 175.800 -0.005 0.000 0.747 352 F CA 1.178 59.172 58.000 -0.009 0.000 1.222 352 F CB -0.909 38.061 39.000 -0.049 0.000 1.457 352 F HN 0.180 nan 8.300 nan 0.000 0.383 353 K N 0.599 121.097 120.400 0.164 0.000 2.469 353 K HA 0.415 4.735 4.320 0.000 0.000 0.254 353 K C -1.380 175.140 176.600 -0.133 0.000 0.939 353 K CA -0.754 55.498 56.287 -0.059 0.000 0.812 353 K CB 1.667 34.001 32.500 -0.276 0.000 1.301 353 K HN -0.174 nan 8.250 nan 0.000 0.433 354 D N 2.623 122.896 120.400 -0.212 0.000 2.365 354 D HA 0.245 4.885 4.640 0.000 0.000 0.237 354 D C -1.175 174.996 176.300 -0.215 0.000 1.190 354 D CA 0.178 54.112 54.000 -0.109 0.000 0.867 354 D CB 0.142 40.904 40.800 -0.064 0.000 1.050 354 D HN 0.180 nan 8.370 nan 0.000 0.491 355 F N 1.583 121.593 119.950 0.100 0.000 2.450 355 F HA 0.300 4.827 4.527 0.000 0.000 0.332 355 F C 0.701 176.632 175.800 0.217 0.000 1.093 355 F CA -1.069 57.010 58.000 0.131 0.000 1.003 355 F CB 1.225 40.325 39.000 0.167 0.000 1.151 355 F HN 0.169 nan 8.300 nan 0.000 0.474 356 Q N 1.941 121.930 119.800 0.314 0.000 2.241 356 Q HA 0.592 4.932 4.340 0.000 0.000 0.254 356 Q C -1.844 174.345 176.000 0.314 0.000 0.917 356 Q CA -0.567 55.403 55.803 0.279 0.000 0.919 356 Q CB 1.670 30.477 28.738 0.114 0.000 1.237 356 Q HN 0.446 nan 8.270 nan 0.000 0.434 357 F N 1.556 121.509 119.950 0.005 0.000 2.480 357 F HA 0.415 4.942 4.527 0.000 0.000 0.329 357 F C -0.039 175.730 175.800 -0.051 0.000 1.091 357 F CA -1.360 56.629 58.000 -0.018 0.000 0.972 357 F CB 2.012 41.010 39.000 -0.005 0.000 1.150 357 F HN 0.601 nan 8.300 nan 0.000 0.467 358 M N 4.365 124.013 119.600 0.080 0.000 2.180 358 M HA 0.475 4.955 4.480 0.000 0.000 0.358 358 M C -1.518 174.783 176.300 0.000 0.000 1.233 358 M CA -0.580 54.709 55.300 -0.018 0.000 1.114 358 M CB 0.661 33.269 32.600 0.012 0.000 1.594 358 M HN 0.438 nan 8.290 nan 0.000 0.467 359 L N 6.948 128.072 121.223 -0.166 0.000 2.485 359 L HA 0.576 4.916 4.340 0.000 0.000 0.260 359 L C -2.256 174.504 176.870 -0.185 0.000 0.998 359 L CA -0.031 54.761 54.840 -0.079 0.000 0.883 359 L CB 0.592 42.638 42.059 -0.021 0.000 1.196 359 L HN 0.764 nan 8.230 nan 0.000 0.443 360 W N 2.771 124.105 121.300 0.058 0.000 2.359 360 W HA 0.405 5.065 4.660 0.000 0.000 0.344 360 W C 1.738 178.289 176.519 0.054 0.000 1.170 360 W CA -0.461 56.911 57.345 0.044 0.000 1.296 360 W CB 0.739 30.218 29.460 0.032 0.000 1.197 360 W HN 0.736 nan 8.180 nan 0.000 0.618 361 C N -0.614 118.846 119.300 0.266 0.000 2.402 361 C HA -0.183 4.277 4.460 0.000 0.000 0.301 361 C C 1.344 176.449 174.990 0.191 0.000 1.455 361 C CA 0.830 59.959 59.018 0.185 0.000 1.787 361 C CB -1.556 26.269 27.740 0.142 0.000 1.726 361 C HN 0.694 nan 8.230 nan 0.000 0.565 362 N N 0.680 119.513 118.700 0.223 0.000 2.638 362 N HA 0.084 4.824 4.740 0.000 0.000 0.220 362 N C 0.341 175.964 175.510 0.188 0.000 1.031 362 N CA 0.343 53.483 53.050 0.151 0.000 1.062 362 N CB -0.123 38.386 38.487 0.037 0.000 1.406 362 N HN 0.678 nan 8.380 nan 0.000 0.495 363 E N 1.002 121.346 120.200 0.241 0.000 2.204 363 E HA 0.191 4.541 4.350 0.000 0.000 0.276 363 E C -1.268 175.551 176.600 0.366 0.000 0.974 363 E CA -0.299 56.299 56.400 0.330 0.000 0.815 363 E CB 1.281 31.171 29.700 0.317 0.000 1.119 363 E HN 0.022 nan 8.360 nan 0.000 0.393 364 E N 4.506 124.910 120.200 0.340 0.000 2.331 364 E HA 0.168 4.518 4.350 0.000 0.000 0.243 364 E C -1.515 175.235 176.600 0.251 0.000 0.925 364 E CA -0.713 55.861 56.400 0.290 0.000 0.760 364 E CB 0.389 30.259 29.700 0.284 0.000 1.254 364 E HN 0.366 nan 8.360 nan 0.000 0.419 365 K N 2.483 122.934 120.400 0.087 0.000 2.328 365 K HA 0.531 4.851 4.320 0.000 0.000 0.246 365 K C -0.870 175.493 176.600 -0.394 0.000 0.955 365 K CA -1.107 54.994 56.287 -0.310 0.000 0.817 365 K CB 1.991 34.097 32.500 -0.657 0.000 1.208 365 K HN 0.248 nan 8.250 nan 0.000 0.432 366 V N 4.732 124.195 119.914 -0.751 0.000 2.427 366 V HA 0.177 4.297 4.120 0.000 0.000 0.268 366 V C 0.170 175.897 176.094 -0.613 0.000 1.046 366 V CA -0.421 61.160 62.300 -1.198 0.000 0.970 366 V CB -0.063 30.965 31.823 -1.325 0.000 1.001 366 V HN 0.814 nan 8.190 nan 0.000 0.476 367 M N 4.958 124.307 119.600 -0.420 0.000 2.240 367 M HA 0.130 4.610 4.480 0.000 0.000 0.317 367 M C 0.830 177.038 176.300 -0.153 0.000 1.087 367 M CA 0.385 55.563 55.300 -0.202 0.000 1.176 367 M CB 0.269 32.812 32.600 -0.095 0.000 1.439 367 M HN 0.581 nan 8.290 nan 0.000 0.452 368 T N 2.448 116.946 114.554 -0.093 0.000 4.313 368 T HA 0.296 4.646 4.350 0.000 0.000 0.272 368 T C 0.256 174.949 174.700 -0.012 0.000 1.298 368 T CA -0.119 61.946 62.100 -0.058 0.000 1.124 368 T CB -1.708 67.136 68.868 -0.041 0.000 1.352 368 T HN 0.444 nan 8.240 nan 0.000 1.013 369 F N 0.000 119.960 119.950 0.017 0.000 2.286 369 F HA 0.000 4.527 4.527 0.000 0.000 0.279 369 F CA 0.000 58.027 58.000 0.045 0.000 1.383 369 F CB 0.000 39.053 39.000 0.088 0.000 1.145 369 F HN 0.000 nan 8.300 nan 0.000 0.574