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 2zfm_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKPR DATA SEQUENCE TVAATNMNET SSRSHAVFNI IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RXXXXXXXXX XXXXXANINK SLTTLGKVIS ALAEMDXXXX XXXXXXXXXF DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAKQ DATA SEQUENCE IRNTV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.566 177.584 -0.029 0.000 1.274 4 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 4 A CB 0.000 18.922 19.000 -0.129 0.000 0.831 5 S N 0.476 116.167 115.700 -0.015 0.000 2.573 5 S HA 0.330 4.792 4.470 -0.014 0.000 0.277 5 S C 0.568 175.177 174.600 0.015 0.000 1.346 5 S CA -0.390 57.813 58.200 0.005 0.000 1.034 5 S CB 0.955 64.158 63.200 0.004 0.000 0.879 5 S HN 0.981 nan 8.310 nan 0.000 0.528 6 V N 3.582 123.519 119.914 0.038 0.000 2.439 6 V HA 0.095 4.207 4.120 -0.014 0.000 0.271 6 V C 0.637 176.758 176.094 0.046 0.000 1.040 6 V CA -0.032 62.301 62.300 0.056 0.000 1.002 6 V CB 0.177 32.056 31.823 0.094 0.000 1.000 6 V HN 0.682 nan 8.190 nan 0.000 0.477 7 K N 3.911 124.335 120.400 0.040 0.000 2.270 7 K HA 0.565 4.876 4.320 -0.014 0.000 0.276 7 K C -0.803 175.818 176.600 0.035 0.000 1.023 7 K CA -0.349 55.965 56.287 0.046 0.000 0.955 7 K CB 1.487 34.032 32.500 0.075 0.000 0.975 7 K HN 0.439 nan 8.250 nan 0.000 0.471 8 V N 1.427 121.374 119.914 0.055 0.000 2.709 8 V HA 0.631 4.743 4.120 -0.014 0.000 0.308 8 V C -0.746 175.362 176.094 0.024 0.000 1.062 8 V CA -0.905 61.410 62.300 0.026 0.000 0.901 8 V CB 1.728 33.610 31.823 0.099 0.000 1.003 8 V HN 0.942 nan 8.190 nan 0.000 0.425 9 A N 3.574 126.351 122.820 -0.071 0.000 2.454 9 A HA 1.017 5.329 4.320 -0.014 0.000 0.302 9 A C -0.854 176.568 177.584 -0.270 0.000 1.079 9 A CA -0.629 51.345 52.037 -0.106 0.000 0.731 9 A CB 2.237 21.264 19.000 0.045 0.000 1.299 9 A HN 1.577 nan 8.150 nan 0.000 0.413 10 V N -1.225 118.494 119.914 -0.325 0.000 2.962 10 V HA 0.925 5.037 4.120 -0.014 0.000 0.313 10 V C -0.532 175.531 176.094 -0.053 0.000 1.099 10 V CA -0.908 61.212 62.300 -0.299 0.000 0.971 10 V CB 1.794 33.255 31.823 -0.603 0.000 1.028 10 V HN 1.109 nan 8.190 nan 0.000 0.430 11 R N 1.792 122.298 120.500 0.010 0.000 2.515 11 R HA 0.735 5.066 4.340 -0.014 0.000 0.291 11 R C -2.125 174.195 176.300 0.034 0.000 1.046 11 R CA -0.474 55.680 56.100 0.091 0.000 0.914 11 R CB 2.323 32.699 30.300 0.126 0.000 1.191 11 R HN 0.896 nan 8.270 nan 0.000 0.435 12 V N 5.729 125.665 119.914 0.036 0.000 2.427 12 V HA 0.533 4.645 4.120 -0.014 0.000 0.286 12 V C -0.093 175.940 176.094 -0.102 0.000 1.034 12 V CA -0.522 61.766 62.300 -0.020 0.000 0.893 12 V CB 1.247 33.075 31.823 0.009 0.000 0.982 12 V HN 0.882 nan 8.190 nan 0.000 0.452 13 R N 6.195 126.642 120.500 -0.089 0.000 2.606 13 R HA 0.725 5.057 4.340 -0.014 0.000 0.249 13 R C -2.679 173.557 176.300 -0.108 0.000 1.127 13 R CA -1.898 54.130 56.100 -0.119 0.000 1.133 13 R CB 0.392 30.628 30.300 -0.106 0.000 1.243 13 R HN 0.415 nan 8.270 nan 0.000 0.558 14 P HA 0.151 nan 4.420 nan 0.000 0.278 14 P C -0.793 176.408 177.300 -0.165 0.000 1.266 14 P CA -0.496 62.392 63.100 -0.354 0.000 0.807 14 P CB 0.290 31.797 31.700 -0.322 0.000 1.094 15 F N 0.812 120.724 119.950 -0.063 0.000 2.586 15 F HA 0.078 4.594 4.527 -0.018 0.000 0.344 15 F C 1.556 177.334 175.800 -0.037 0.000 1.188 15 F CA 0.920 58.927 58.000 0.011 0.000 1.359 15 F CB -0.286 38.727 39.000 0.021 0.000 1.129 15 F HN 0.375 nan 8.300 nan 0.000 0.609 16 N N -1.324 117.501 118.700 0.207 0.000 2.815 16 N HA 0.250 4.982 4.740 -0.014 0.000 0.315 16 N C 0.492 176.037 175.510 0.060 0.000 1.320 16 N CA -0.254 52.844 53.050 0.081 0.000 0.846 16 N CB 0.451 38.965 38.487 0.044 0.000 1.344 16 N HN 0.386 nan 8.380 nan 0.000 0.593 17 S N -0.613 115.101 115.700 0.023 0.000 2.359 17 S HA -0.195 4.267 4.470 -0.014 0.000 0.224 17 S C 1.760 176.361 174.600 0.001 0.000 1.035 17 S CA 1.537 59.741 58.200 0.007 0.000 1.018 17 S CB -0.417 62.782 63.200 -0.001 0.000 0.876 17 S HN 0.598 nan 8.310 nan 0.000 0.448 18 R N 0.595 121.101 120.500 0.010 0.000 2.094 18 R HA -0.151 4.181 4.340 -0.014 0.000 0.239 18 R C 2.217 178.515 176.300 -0.005 0.000 1.137 18 R CA 2.199 58.303 56.100 0.005 0.000 0.943 18 R CB -0.372 29.938 30.300 0.016 0.000 0.850 18 R HN 0.556 nan 8.270 nan 0.000 0.433 19 E N -0.363 119.844 120.200 0.012 0.000 2.110 19 E HA -0.188 4.154 4.350 -0.014 0.000 0.193 19 E C 2.072 178.581 176.600 -0.153 0.000 0.988 19 E CA 1.346 57.730 56.400 -0.027 0.000 0.804 19 E CB -0.027 29.730 29.700 0.095 0.000 0.745 19 E HN 0.326 nan 8.360 nan 0.000 0.458 20 M N 0.619 120.144 119.600 -0.125 0.000 2.229 20 M HA -0.076 4.396 4.480 -0.014 0.000 0.264 20 M C 2.257 178.488 176.300 -0.116 0.000 1.063 20 M CA 1.240 56.439 55.300 -0.169 0.000 1.114 20 M CB -0.795 31.755 32.600 -0.084 0.000 1.387 20 M HN 0.028 nan 8.290 nan 0.000 0.420 21 S N 0.288 115.945 115.700 -0.070 0.000 2.515 21 S HA 0.006 4.468 4.470 -0.014 0.000 0.231 21 S C 1.517 176.086 174.600 -0.053 0.000 0.987 21 S CA 0.535 58.705 58.200 -0.051 0.000 0.936 21 S CB -0.267 62.915 63.200 -0.030 0.000 0.766 21 S HN 0.481 nan 8.310 nan 0.000 0.528 22 R N 0.964 121.424 120.500 -0.067 0.000 2.509 22 R HA 0.193 4.525 4.340 -0.014 0.000 0.300 22 R C -0.741 175.511 176.300 -0.080 0.000 0.985 22 R CA 0.063 56.130 56.100 -0.056 0.000 1.092 22 R CB -0.195 30.083 30.300 -0.037 0.000 1.237 22 R HN 0.196 nan 8.270 nan 0.000 0.546 23 D N 1.356 121.684 120.400 -0.120 0.000 2.837 23 D HA -0.122 4.510 4.640 -0.014 0.000 0.230 23 D C -0.677 175.513 176.300 -0.183 0.000 1.152 23 D CA 0.937 54.849 54.000 -0.146 0.000 0.736 23 D CB -1.272 39.478 40.800 -0.083 0.000 1.084 23 D HN 0.086 nan 8.370 nan 0.000 0.429 24 S N 0.167 115.713 115.700 -0.257 0.000 2.558 24 S HA 0.063 4.525 4.470 -0.014 0.000 0.287 24 S C 0.928 175.370 174.600 -0.263 0.000 1.321 24 S CA 0.109 58.175 58.200 -0.222 0.000 1.048 24 S CB 1.519 64.602 63.200 -0.195 0.000 0.844 24 S HN 0.106 nan 8.310 nan 0.000 0.512 25 K N 0.375 120.787 120.400 0.020 0.000 2.185 25 K HA 0.410 4.721 4.320 -0.014 0.000 0.240 25 K C -0.510 176.339 176.600 0.415 0.000 0.983 25 K CA -0.685 55.716 56.287 0.190 0.000 0.873 25 K CB 1.366 33.944 32.500 0.129 0.000 1.118 25 K HN 0.633 nan 8.250 nan 0.000 0.441 26 C N 3.005 122.582 119.300 0.462 0.000 2.347 26 C HA 0.395 4.847 4.460 -0.014 0.000 0.353 26 C C 1.342 176.431 174.990 0.166 0.000 1.273 26 C CA -0.573 58.607 59.018 0.270 0.000 1.861 26 C CB -1.561 26.228 27.740 0.082 0.000 2.420 26 C HN 0.845 nan 8.230 nan 0.000 0.542 27 I N 4.525 125.181 120.570 0.144 0.000 3.974 27 I HA 0.457 4.619 4.170 -0.014 0.000 0.334 27 I C -0.298 175.897 176.117 0.130 0.000 1.437 27 I CA 0.094 61.481 61.300 0.145 0.000 1.113 27 I CB -0.335 37.780 38.000 0.192 0.000 1.063 27 I HN 0.329 nan 8.210 nan 0.000 0.400 28 I N 1.672 122.301 120.570 0.098 0.000 2.562 28 I HA 0.504 4.666 4.170 -0.014 0.000 0.301 28 I C -0.529 175.650 176.117 0.104 0.000 1.003 28 I CA -0.202 61.167 61.300 0.115 0.000 1.127 28 I CB 1.880 39.952 38.000 0.120 0.000 1.304 28 I HN 0.301 nan 8.210 nan 0.000 0.446 29 Q N 4.873 124.694 119.800 0.034 0.000 2.379 29 Q HA 0.715 5.046 4.340 -0.014 0.000 0.278 29 Q C -1.614 174.299 176.000 -0.145 0.000 1.068 29 Q CA -0.602 55.111 55.803 -0.149 0.000 0.816 29 Q CB 3.278 31.962 28.738 -0.090 0.000 1.387 29 Q HN 0.566 nan 8.270 nan 0.000 0.413 30 M N 0.957 120.357 119.600 -0.333 0.000 2.575 30 M HA 0.632 5.103 4.480 -0.014 0.000 0.284 30 M C -1.305 174.871 176.300 -0.206 0.000 1.253 30 M CA -0.933 54.264 55.300 -0.172 0.000 0.861 30 M CB 2.648 35.215 32.600 -0.054 0.000 1.733 30 M HN 0.535 nan 8.290 nan 0.000 0.462 31 S N 0.327 115.972 115.700 -0.093 0.000 2.582 31 S HA 0.606 5.068 4.470 -0.014 0.000 0.296 31 S C -0.190 174.392 174.600 -0.030 0.000 1.118 31 S CA 0.473 58.627 58.200 -0.078 0.000 0.947 31 S CB 0.966 64.118 63.200 -0.080 0.000 1.131 31 S HN 1.353 nan 8.310 nan 0.000 0.453 32 G N 3.962 112.753 108.800 -0.015 0.000 2.583 32 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.292 32 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.292 32 G C 0.817 175.720 174.900 0.006 0.000 1.203 32 G CA 0.917 46.015 45.100 -0.003 0.000 0.987 32 G HN 2.046 nan 8.290 nan 0.000 0.554 33 S N -0.692 115.003 115.700 -0.009 0.000 2.597 33 S HA 0.483 4.945 4.470 -0.014 0.000 0.224 33 S C 0.571 175.201 174.600 0.050 0.000 0.955 33 S CA 1.037 59.237 58.200 0.000 0.000 0.933 33 S CB 0.429 63.593 63.200 -0.059 0.000 0.788 33 S HN 0.901 nan 8.310 nan 0.000 0.488 34 T N 2.881 117.458 114.554 0.038 0.000 2.795 34 T HA 0.488 4.830 4.350 -0.014 0.000 0.282 34 T C -0.493 174.272 174.700 0.109 0.000 0.980 34 T CA -0.212 61.922 62.100 0.057 0.000 1.012 34 T CB 1.513 70.384 68.868 0.005 0.000 0.936 34 T HN 0.163 nan 8.240 nan 0.000 0.457 35 T N 3.332 118.010 114.554 0.206 0.000 2.779 35 T HA 0.500 4.842 4.350 -0.014 0.000 0.280 35 T C -0.054 174.785 174.700 0.233 0.000 0.987 35 T CA -0.534 61.695 62.100 0.215 0.000 0.966 35 T CB 1.180 70.219 68.868 0.285 0.000 0.933 35 T HN 0.482 nan 8.240 nan 0.000 0.442 36 T N 3.824 118.470 114.554 0.154 0.000 2.797 36 T HA 0.628 4.970 4.350 -0.014 0.000 0.279 36 T C -0.518 174.279 174.700 0.162 0.000 0.991 36 T CA -0.503 61.691 62.100 0.158 0.000 0.979 36 T CB 0.889 69.805 68.868 0.080 0.000 0.943 36 T HN 0.526 nan 8.240 nan 0.000 0.444 37 I N 3.519 124.217 120.570 0.213 0.000 2.465 37 I HA 0.605 4.767 4.170 -0.014 0.000 0.291 37 I C -0.830 175.442 176.117 0.258 0.000 1.014 37 I CA -0.819 60.612 61.300 0.219 0.000 1.093 37 I CB 1.122 39.243 38.000 0.202 0.000 1.267 37 I HN 0.324 nan 8.210 nan 0.000 0.431 38 V N 6.730 126.785 119.914 0.236 0.000 2.716 38 V HA 0.342 4.454 4.120 -0.014 0.000 0.304 38 V C 0.059 176.262 176.094 0.182 0.000 1.053 38 V CA -0.713 61.693 62.300 0.177 0.000 0.984 38 V CB 1.729 33.615 31.823 0.105 0.000 1.021 38 V HN 0.703 nan 8.190 nan 0.000 0.467 39 N N 4.864 123.545 118.700 -0.032 0.000 2.457 39 N HA 0.304 5.036 4.740 -0.014 0.000 0.250 39 N C -1.570 173.765 175.510 -0.292 0.000 0.982 39 N CA -1.969 50.789 53.050 -0.487 0.000 0.941 39 N CB 2.136 40.320 38.487 -0.505 0.000 1.120 39 N HN 0.303 nan 8.380 nan 0.000 0.505 40 P HA -0.119 nan 4.420 nan 0.000 0.218 40 P C 0.732 177.963 177.300 -0.114 0.000 1.149 40 P CA 1.053 64.088 63.100 -0.109 0.000 0.817 40 P CB 0.635 32.312 31.700 -0.039 0.000 0.785 41 K N -0.476 119.818 120.400 -0.177 0.000 2.116 41 K HA 0.024 4.336 4.320 -0.014 0.000 0.203 41 K C 1.224 177.765 176.600 -0.097 0.000 1.052 41 K CA 0.998 57.216 56.287 -0.115 0.000 0.952 41 K CB -0.190 32.243 32.500 -0.112 0.000 0.729 41 K HN 0.277 nan 8.250 nan 0.000 0.446 42 Q N 0.313 120.034 119.800 -0.132 0.000 2.849 42 Q HA 0.222 4.554 4.340 -0.014 0.000 0.289 42 Q C -2.214 173.743 176.000 -0.072 0.000 1.012 42 Q CA -1.636 54.117 55.803 -0.083 0.000 0.899 42 Q CB 1.384 30.078 28.738 -0.074 0.000 1.235 42 Q HN -0.013 nan 8.270 nan 0.000 0.457 43 P HA -0.162 nan 4.420 nan 0.000 0.226 43 P C 0.824 178.113 177.300 -0.017 0.000 1.153 43 P CA 1.079 64.160 63.100 -0.031 0.000 0.777 43 P CB 0.281 31.969 31.700 -0.020 0.000 0.794 44 K N -0.540 119.849 120.400 -0.018 0.000 2.365 44 K HA 0.002 4.313 4.320 -0.014 0.000 0.199 44 K C 0.620 177.216 176.600 -0.006 0.000 1.045 44 K CA 0.562 56.843 56.287 -0.010 0.000 0.962 44 K CB -0.303 32.191 32.500 -0.010 0.000 0.759 44 K HN 0.244 nan 8.250 nan 0.000 0.469 45 E N 1.663 121.858 120.200 -0.007 0.000 2.385 45 E HA 0.095 4.437 4.350 -0.014 0.000 0.254 45 E C -0.458 176.147 176.600 0.009 0.000 1.228 45 E CA -0.560 55.842 56.400 0.002 0.000 0.956 45 E CB 0.608 30.313 29.700 0.009 0.000 1.116 45 E HN 0.088 nan 8.360 nan 0.000 0.507 46 T N 0.289 114.851 114.554 0.013 0.000 2.837 46 T HA 0.360 4.702 4.350 -0.014 0.000 0.285 46 T C -2.366 172.354 174.700 0.033 0.000 0.984 46 T CA -1.930 60.179 62.100 0.014 0.000 1.049 46 T CB 0.865 69.734 68.868 0.001 0.000 0.947 46 T HN 0.148 nan 8.240 nan 0.000 0.472 47 P HA 0.176 nan 4.420 nan 0.000 0.268 47 P C -0.379 176.963 177.300 0.069 0.000 1.204 47 P CA -0.354 62.792 63.100 0.077 0.000 0.768 47 P CB 0.399 32.140 31.700 0.069 0.000 0.842 48 K N 1.720 122.193 120.400 0.122 0.000 2.234 48 K HA 0.461 4.773 4.320 -0.014 0.000 0.282 48 K C -0.170 176.496 176.600 0.110 0.000 1.039 48 K CA -0.340 55.986 56.287 0.065 0.000 0.928 48 K CB 0.814 33.403 32.500 0.147 0.000 1.039 48 K HN 0.355 nan 8.250 nan 0.000 0.470 49 S N 2.099 117.750 115.700 -0.082 0.000 2.536 49 S HA 0.660 5.122 4.470 -0.014 0.000 0.298 49 S C -1.017 173.462 174.600 -0.202 0.000 1.083 49 S CA -0.793 57.420 58.200 0.022 0.000 0.995 49 S CB 0.569 63.755 63.200 -0.023 0.000 1.058 49 S HN 0.337 nan 8.310 nan 0.000 0.488 50 F N 0.530 120.424 119.950 -0.092 0.000 2.603 50 F HA 0.709 5.229 4.527 -0.013 0.000 0.317 50 F C 0.440 175.987 175.800 -0.423 0.000 1.066 50 F CA -0.843 56.978 58.000 -0.299 0.000 0.941 50 F CB 1.915 40.715 39.000 -0.332 0.000 1.291 50 F HN 0.472 nan 8.300 nan 0.000 0.472 51 S N 0.840 116.245 115.700 -0.492 0.000 2.513 51 S HA 0.875 5.337 4.470 -0.014 0.000 0.299 51 S C -1.450 172.750 174.600 -0.667 0.000 1.087 51 S CA -0.279 57.693 58.200 -0.381 0.000 1.012 51 S CB 0.599 63.666 63.200 -0.220 0.000 1.044 51 S HN 0.397 nan 8.310 nan 0.000 0.485 52 F N 0.663 120.592 119.950 -0.036 0.000 2.726 52 F HA 0.432 4.952 4.527 -0.013 0.000 0.324 52 F C 1.226 176.924 175.800 -0.170 0.000 1.140 52 F CA -0.892 57.064 58.000 -0.073 0.000 0.964 52 F CB 0.711 39.677 39.000 -0.057 0.000 1.399 52 F HN 0.447 nan 8.300 nan 0.000 0.491 53 D N -0.328 120.074 120.400 0.003 0.000 2.144 53 D HA -0.125 4.506 4.640 -0.014 0.000 0.199 53 D C -0.690 175.184 176.300 -0.710 0.000 0.984 53 D CA 2.109 55.889 54.000 -0.366 0.000 0.834 53 D CB 0.074 40.664 40.800 -0.350 0.000 0.955 53 D HN 0.244 nan 8.370 nan 0.000 0.465 54 Y N -1.065 119.165 120.300 -0.116 0.000 2.441 54 Y HA 0.295 4.837 4.550 -0.013 0.000 0.334 54 Y C -0.477 175.189 175.900 -0.390 0.000 1.061 54 Y CA -0.764 57.115 58.100 -0.368 0.000 1.032 54 Y CB 2.138 40.126 38.460 -0.787 0.000 1.266 54 Y HN -0.422 nan 8.280 nan 0.000 0.441 55 S N 2.875 118.491 115.700 -0.141 0.000 2.577 55 S HA 0.381 4.843 4.470 -0.014 0.000 0.294 55 S C -1.411 173.187 174.600 -0.003 0.000 1.161 55 S CA -0.586 57.590 58.200 -0.041 0.000 1.143 55 S CB -0.276 62.986 63.200 0.103 0.000 0.991 55 S HN 0.393 nan 8.310 nan 0.000 0.475 56 Y N 2.373 122.739 120.300 0.109 0.000 2.486 56 Y HA 0.138 4.681 4.550 -0.012 0.000 0.348 56 Y C 0.237 176.215 175.900 0.130 0.000 1.000 56 Y CA -1.119 57.028 58.100 0.079 0.000 1.253 56 Y CB 0.303 38.754 38.460 -0.014 0.000 1.140 56 Y HN 0.662 nan 8.280 nan 0.000 0.526 57 W N 4.928 126.287 121.300 0.098 0.000 2.433 57 W HA 0.259 4.914 4.660 -0.008 0.000 0.331 57 W C -0.646 175.821 176.519 -0.087 0.000 1.110 57 W CA -0.178 57.183 57.345 0.027 0.000 1.450 57 W CB 0.829 30.320 29.460 0.051 0.000 1.348 57 W HN 0.406 nan 8.180 nan 0.000 0.415 58 S N 3.535 119.003 115.700 -0.387 0.000 2.711 58 S HA -0.049 4.412 4.470 -0.014 0.000 0.247 58 S C 0.577 174.920 174.600 -0.428 0.000 1.079 58 S CA -0.301 57.509 58.200 -0.650 0.000 1.050 58 S CB -0.207 62.654 63.200 -0.565 0.000 0.885 58 S HN 0.634 nan 8.310 nan 0.000 0.498 59 H N 1.851 120.362 119.070 -0.931 0.000 2.512 59 H HA 0.041 4.591 4.556 -0.010 0.000 0.279 59 H C 1.923 176.934 175.328 -0.528 0.000 0.999 59 H CA 1.881 57.397 56.048 -0.887 0.000 1.283 59 H CB 0.215 29.047 29.762 -1.551 0.000 1.421 59 H HN 0.461 nan 8.280 nan 0.000 0.554 60 T N -2.141 112.171 114.554 -0.405 0.000 3.074 60 T HA 0.310 4.652 4.350 -0.014 0.000 0.181 60 T C 0.500 175.099 174.700 -0.169 0.000 0.714 60 T CA 0.169 62.136 62.100 -0.222 0.000 2.341 60 T CB -0.248 68.599 68.868 -0.035 0.000 2.346 60 T HN 0.304 nan 8.240 nan 0.000 0.391 61 S N 0.221 115.792 115.700 -0.215 0.000 2.552 61 S HA 0.461 4.923 4.470 -0.014 0.000 0.272 61 S C -2.869 171.243 174.600 -0.813 0.000 1.150 61 S CA -1.198 56.648 58.200 -0.589 0.000 0.849 61 S CB 1.371 64.377 63.200 -0.323 0.000 1.113 61 S HN 0.295 nan 8.310 nan 0.000 0.458 62 P HA -0.049 nan 4.420 nan 0.000 0.227 62 P C 0.626 177.805 177.300 -0.202 0.000 1.145 62 P CA 1.120 63.871 63.100 -0.581 0.000 0.769 62 P CB -0.021 31.441 31.700 -0.395 0.000 0.769 63 E N -0.728 119.362 120.200 -0.182 0.000 2.481 63 E HA -0.021 4.321 4.350 -0.014 0.000 0.195 63 E C 0.654 177.242 176.600 -0.021 0.000 1.047 63 E CA 0.256 56.609 56.400 -0.079 0.000 0.867 63 E CB -0.404 29.250 29.700 -0.076 0.000 0.858 63 E HN 0.222 nan 8.360 nan 0.000 0.513 64 D N -0.364 120.037 120.400 0.002 0.000 2.256 64 D HA 0.082 4.714 4.640 -0.014 0.000 0.250 64 D C 1.178 177.550 176.300 0.120 0.000 1.093 64 D CA -0.141 53.910 54.000 0.085 0.000 0.882 64 D CB 0.973 41.859 40.800 0.144 0.000 1.185 64 D HN -0.001 nan 8.370 nan 0.000 0.437 65 I N 2.572 123.210 120.570 0.114 0.000 2.493 65 I HA -0.217 3.944 4.170 -0.014 0.000 0.254 65 I C 1.193 177.403 176.117 0.154 0.000 1.160 65 I CA 0.827 62.194 61.300 0.112 0.000 1.445 65 I CB -0.152 37.901 38.000 0.088 0.000 1.086 65 I HN 0.335 nan 8.210 nan 0.000 0.433 66 N N -0.733 118.090 118.700 0.204 0.000 2.322 66 N HA -0.019 4.713 4.740 -0.014 0.000 0.194 66 N C 0.145 175.858 175.510 0.338 0.000 1.126 66 N CA -0.264 52.942 53.050 0.260 0.000 0.845 66 N CB 0.216 38.867 38.487 0.274 0.000 0.976 66 N HN 0.232 nan 8.380 nan 0.000 0.475 67 Y N 1.959 122.347 120.300 0.147 0.000 2.425 67 Y HA 0.325 4.870 4.550 -0.008 0.000 0.331 67 Y C -0.068 175.874 175.900 0.070 0.000 1.157 67 Y CA -1.152 56.991 58.100 0.071 0.000 1.372 67 Y CB 0.523 38.980 38.460 -0.004 0.000 1.253 67 Y HN -0.065 nan 8.280 nan 0.000 0.536 68 A N 5.432 127.950 122.820 -0.504 0.000 2.269 68 A HA 0.493 4.804 4.320 -0.014 0.000 0.302 68 A C -0.256 176.997 177.584 -0.552 0.000 1.266 68 A CA -0.180 51.642 52.037 -0.359 0.000 0.894 68 A CB -0.334 18.514 19.000 -0.253 0.000 1.147 68 A HN 0.827 nan 8.150 nan 0.000 0.537 69 S N 2.482 118.077 115.700 -0.175 0.000 2.646 69 S HA 0.257 4.718 4.470 -0.014 0.000 0.276 69 S C 0.682 175.225 174.600 -0.096 0.000 1.222 69 S CA -0.641 57.567 58.200 0.014 0.000 1.014 69 S CB 0.970 64.244 63.200 0.123 0.000 0.991 69 S HN 0.628 nan 8.310 nan 0.000 0.533 70 Q N 0.548 120.333 119.800 -0.024 0.000 2.308 70 Q HA -0.143 4.189 4.340 -0.014 0.000 0.209 70 Q C 1.477 177.429 176.000 -0.079 0.000 0.985 70 Q CA 1.494 57.239 55.803 -0.096 0.000 0.881 70 Q CB -0.425 28.243 28.738 -0.117 0.000 0.917 70 Q HN 0.724 nan 8.270 nan 0.000 0.443 71 K N 0.571 120.943 120.400 -0.047 0.000 2.137 71 K HA -0.050 4.262 4.320 -0.014 0.000 0.202 71 K C 1.995 178.575 176.600 -0.032 0.000 1.052 71 K CA 0.812 57.093 56.287 -0.009 0.000 0.961 71 K CB 0.082 32.581 32.500 -0.002 0.000 0.741 71 K HN 0.099 nan 8.250 nan 0.000 0.452 72 Q N -0.503 119.235 119.800 -0.104 0.000 2.016 72 Q HA -0.100 4.232 4.340 -0.014 0.000 0.200 72 Q C 1.859 177.699 176.000 -0.267 0.000 0.978 72 Q CA 1.736 57.447 55.803 -0.155 0.000 0.833 72 Q CB 0.014 28.643 28.738 -0.181 0.000 0.895 72 Q HN 0.058 nan 8.270 nan 0.000 0.427 73 V N 0.146 119.801 119.914 -0.431 0.000 2.282 73 V HA -0.309 3.802 4.120 -0.014 0.000 0.249 73 V C 1.961 177.918 176.094 -0.228 0.000 1.057 73 V CA 2.227 64.230 62.300 -0.494 0.000 1.032 73 V CB -0.732 30.800 31.823 -0.484 0.000 0.645 73 V HN 0.482 nan 8.190 nan 0.000 0.447 74 Y N 1.190 121.366 120.300 -0.207 0.000 2.200 74 Y HA -0.145 4.398 4.550 -0.013 0.000 0.290 74 Y C 2.623 178.452 175.900 -0.119 0.000 1.137 74 Y CA 1.575 59.590 58.100 -0.142 0.000 1.163 74 Y CB -0.283 38.100 38.460 -0.129 0.000 0.988 74 Y HN 0.079 nan 8.280 nan 0.000 0.518 75 R N 0.205 120.521 120.500 -0.306 0.000 2.237 75 R HA -0.112 4.220 4.340 -0.014 0.000 0.219 75 R C 1.255 177.375 176.300 -0.301 0.000 1.080 75 R CA 1.134 57.044 56.100 -0.317 0.000 0.995 75 R CB -0.098 30.139 30.300 -0.104 0.000 0.875 75 R HN 0.431 nan 8.270 nan 0.000 0.462 76 D N 0.028 120.248 120.400 -0.301 0.000 2.255 76 D HA 0.029 4.661 4.640 -0.014 0.000 0.224 76 D C 1.907 178.062 176.300 -0.242 0.000 0.997 76 D CA 0.925 54.754 54.000 -0.285 0.000 0.906 76 D CB 0.131 40.622 40.800 -0.515 0.000 1.047 76 D HN 0.030 nan 8.370 nan 0.000 0.458 77 I N 0.518 120.940 120.570 -0.246 0.000 2.494 77 I HA 0.065 4.227 4.170 -0.014 0.000 0.250 77 I C 2.429 178.441 176.117 -0.175 0.000 1.112 77 I CA 0.707 61.931 61.300 -0.126 0.000 1.438 77 I CB -0.818 37.156 38.000 -0.044 0.000 1.111 77 I HN -0.025 nan 8.210 nan 0.000 0.431 78 G N 1.056 109.674 108.800 -0.303 0.000 2.459 78 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.217 78 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.217 78 G C 1.561 176.179 174.900 -0.471 0.000 1.183 78 G CA 0.914 45.819 45.100 -0.325 0.000 0.776 78 G HN 0.396 nan 8.290 nan 0.000 0.552 79 E N 0.051 119.731 120.200 -0.867 0.000 2.077 79 E HA -0.156 4.186 4.350 -0.014 0.000 0.193 79 E C 2.290 178.745 176.600 -0.242 0.000 0.989 79 E CA 1.289 57.385 56.400 -0.507 0.000 0.800 79 E CB -0.141 29.269 29.700 -0.483 0.000 0.746 79 E HN 0.638 nan 8.360 nan 0.000 0.452 80 E N -0.509 119.553 120.200 -0.229 0.000 2.085 80 E HA -0.229 4.112 4.350 -0.014 0.000 0.194 80 E C 1.902 178.367 176.600 -0.226 0.000 0.994 80 E CA 1.428 57.701 56.400 -0.212 0.000 0.801 80 E CB 0.074 29.709 29.700 -0.109 0.000 0.743 80 E HN 0.232 nan 8.360 nan 0.000 0.453 81 M N 0.174 119.741 119.600 -0.054 0.000 2.132 81 M HA -0.093 4.379 4.480 -0.014 0.000 0.263 81 M C 2.373 178.744 176.300 0.119 0.000 1.065 81 M CA 0.810 56.163 55.300 0.090 0.000 1.122 81 M CB -0.984 31.682 32.600 0.110 0.000 1.365 81 M HN 0.254 nan 8.290 nan 0.000 0.411 82 L N 0.816 122.092 121.223 0.088 0.000 2.046 82 L HA -0.208 4.124 4.340 -0.014 0.000 0.208 82 L C 2.495 179.527 176.870 0.270 0.000 1.077 82 L CA 1.979 56.930 54.840 0.185 0.000 0.747 82 L CB -0.986 41.180 42.059 0.178 0.000 0.896 82 L HN 0.282 nan 8.230 nan 0.000 0.432 83 Q N -1.182 118.675 119.800 0.094 0.000 2.135 83 Q HA -0.230 4.102 4.340 -0.014 0.000 0.204 83 Q C 2.187 178.311 176.000 0.206 0.000 0.981 83 Q CA 1.836 57.688 55.803 0.083 0.000 0.856 83 Q CB -0.277 28.395 28.738 -0.111 0.000 0.902 83 Q HN 0.635 nan 8.270 nan 0.000 0.425 84 H N -0.787 118.436 119.070 0.256 0.000 2.389 84 H HA 0.071 4.619 4.556 -0.014 0.000 0.299 84 H C 1.765 177.326 175.328 0.388 0.000 1.081 84 H CA 1.327 57.596 56.048 0.369 0.000 1.345 84 H CB -0.558 29.332 29.762 0.213 0.000 1.393 84 H HN 0.416 nan 8.280 nan 0.000 0.520 85 A N 0.567 123.637 122.820 0.416 0.000 1.940 85 A HA -0.180 4.132 4.320 -0.014 0.000 0.219 85 A C 2.191 179.928 177.584 0.255 0.000 1.176 85 A CA 1.374 53.595 52.037 0.306 0.000 0.631 85 A CB -1.076 18.077 19.000 0.256 0.000 0.814 85 A HN 0.268 nan 8.150 nan 0.000 0.446 86 F N -0.134 119.971 119.950 0.258 0.000 2.325 86 F HA -0.044 4.474 4.527 -0.014 0.000 0.299 86 F C 2.360 178.226 175.800 0.110 0.000 1.090 86 F CA 1.542 59.675 58.000 0.222 0.000 1.392 86 F CB -0.067 39.046 39.000 0.187 0.000 1.053 86 F HN 0.309 nan 8.300 nan 0.000 0.521 87 E N -0.798 119.579 120.200 0.294 0.000 2.208 87 E HA 0.005 4.347 4.350 -0.014 0.000 0.193 87 E C 1.742 178.275 176.600 -0.112 0.000 0.988 87 E CA 0.831 57.302 56.400 0.118 0.000 0.828 87 E CB -0.167 29.677 29.700 0.240 0.000 0.763 87 E HN 0.440 nan 8.360 nan 0.000 0.478 88 G N -0.425 108.328 108.800 -0.078 0.000 2.198 88 G HA2 -0.186 3.766 3.960 -0.014 0.000 0.156 88 G HA3 -0.186 3.766 3.960 -0.014 0.000 0.156 88 G C -0.478 174.346 174.900 -0.126 0.000 1.012 88 G CA -0.542 44.462 45.100 -0.160 0.000 0.692 88 G HN 0.084 nan 8.290 nan 0.000 0.492 89 Y N 1.668 122.005 120.300 0.062 0.000 2.299 89 Y HA 0.527 5.069 4.550 -0.014 0.000 0.326 89 Y C 0.918 176.854 175.900 0.059 0.000 1.164 89 Y CA -0.934 57.195 58.100 0.048 0.000 1.234 89 Y CB 0.604 39.092 38.460 0.046 0.000 1.219 89 Y HN 0.012 nan 8.280 nan 0.000 0.497 90 N N 1.490 120.319 118.700 0.214 0.000 2.513 90 N HA 0.449 5.180 4.740 -0.014 0.000 0.274 90 N C -0.684 174.915 175.510 0.148 0.000 1.189 90 N CA -0.093 53.040 53.050 0.140 0.000 0.975 90 N CB 1.665 40.206 38.487 0.090 0.000 1.157 90 N HN 0.484 nan 8.380 nan 0.000 0.465 91 V N -2.085 117.911 119.914 0.136 0.000 3.160 91 V HA 0.783 4.895 4.120 -0.014 0.000 0.310 91 V C -0.673 175.499 176.094 0.130 0.000 1.181 91 V CA -0.857 61.523 62.300 0.134 0.000 1.047 91 V CB 1.723 33.648 31.823 0.169 0.000 1.068 91 V HN 0.797 nan 8.190 nan 0.000 0.441 92 C N 2.384 121.768 119.300 0.140 0.000 3.006 92 C HA 0.792 5.244 4.460 -0.014 0.000 0.359 92 C C -1.413 173.689 174.990 0.186 0.000 1.103 92 C CA -0.246 58.875 59.018 0.172 0.000 1.286 92 C CB 0.346 28.197 27.740 0.186 0.000 1.694 92 C HN 1.006 nan 8.230 nan 0.000 0.511 93 I N 5.543 126.233 120.570 0.199 0.000 2.534 93 I HA 0.606 4.768 4.170 -0.014 0.000 0.288 93 I C -0.789 175.460 176.117 0.219 0.000 1.077 93 I CA -0.328 61.050 61.300 0.129 0.000 1.051 93 I CB 1.690 39.740 38.000 0.083 0.000 1.234 93 I HN 0.695 nan 8.210 nan 0.000 0.425 94 F N 3.766 123.778 119.950 0.102 0.000 2.576 94 F HA 0.943 5.462 4.527 -0.014 0.000 0.313 94 F C -0.589 175.286 175.800 0.126 0.000 1.078 94 F CA -1.043 57.027 58.000 0.117 0.000 0.921 94 F CB 1.448 40.520 39.000 0.120 0.000 1.232 94 F HN 0.408 nan 8.300 nan 0.000 0.459 95 A N 2.814 125.796 122.820 0.270 0.000 2.305 95 A HA 0.692 5.003 4.320 -0.014 0.000 0.322 95 A C -2.066 175.704 177.584 0.310 0.000 1.187 95 A CA -0.634 51.509 52.037 0.177 0.000 0.825 95 A CB 0.635 19.709 19.000 0.123 0.000 1.164 95 A HN 0.941 nan 8.150 nan 0.000 0.498 96 Y N 1.065 121.443 120.300 0.129 0.000 2.477 96 Y HA 0.644 5.186 4.550 -0.013 0.000 0.347 96 Y C 0.145 176.087 175.900 0.069 0.000 0.981 96 Y CA 0.299 58.490 58.100 0.153 0.000 1.033 96 Y CB 2.097 40.695 38.460 0.230 0.000 1.245 96 Y HN 1.411 nan 8.280 nan 0.000 0.455 97 G N 4.135 112.642 108.800 -0.489 0.000 2.339 97 G HA2 0.130 4.082 3.960 -0.014 0.000 0.302 97 G HA3 0.130 4.082 3.960 -0.014 0.000 0.302 97 G C -1.932 172.815 174.900 -0.253 0.000 1.425 97 G CA -1.021 43.929 45.100 -0.250 0.000 0.899 97 G HN 0.816 nan 8.290 nan 0.000 0.619 98 Q N -0.098 119.623 119.800 -0.132 0.000 2.428 98 Q HA 0.350 4.682 4.340 -0.014 0.000 0.276 98 Q C 0.249 176.209 176.000 -0.066 0.000 1.059 98 Q CA 0.403 56.152 55.803 -0.090 0.000 0.923 98 Q CB 0.316 29.034 28.738 -0.033 0.000 1.283 98 Q HN 0.496 nan 8.270 nan 0.000 0.447 99 T N 2.027 116.550 114.554 -0.052 0.000 2.928 99 T HA 0.263 4.604 4.350 -0.014 0.000 0.305 99 T C 0.714 175.405 174.700 -0.014 0.000 1.035 99 T CA 1.107 63.187 62.100 -0.033 0.000 1.145 99 T CB 0.066 68.918 68.868 -0.026 0.000 0.963 99 T HN 0.933 nan 8.240 nan 0.000 0.545 100 G N 1.976 110.772 108.800 -0.007 0.000 2.160 100 G HA2 -0.188 3.763 3.960 -0.014 0.000 0.251 100 G HA3 -0.188 3.763 3.960 -0.014 0.000 0.251 100 G C 0.796 175.697 174.900 0.003 0.000 1.008 100 G CA 0.303 45.404 45.100 0.002 0.000 0.724 100 G HN 1.019 nan 8.290 nan 0.000 0.514 101 A N -1.147 121.673 122.820 -0.001 0.000 2.044 101 A HA 0.629 4.941 4.320 -0.014 0.000 0.213 101 A C 2.234 179.821 177.584 0.004 0.000 1.169 101 A CA 1.902 53.939 52.037 0.000 0.000 0.724 101 A CB 0.089 19.084 19.000 -0.008 0.000 0.840 101 A HN 2.318 nan 8.150 nan 0.000 0.463 102 G N -0.841 107.971 108.800 0.021 0.000 2.276 102 G HA2 -0.122 3.830 3.960 -0.014 0.000 0.177 102 G HA3 -0.122 3.830 3.960 -0.014 0.000 0.177 102 G C 0.788 175.745 174.900 0.094 0.000 1.017 102 G CA 0.360 45.492 45.100 0.054 0.000 0.750 102 G HN 0.327 nan 8.290 nan 0.000 0.506 103 K N 0.726 121.165 120.400 0.065 0.000 2.009 103 K HA -0.028 4.284 4.320 -0.014 0.000 0.210 103 K C 2.550 179.199 176.600 0.083 0.000 1.049 103 K CA 1.748 58.077 56.287 0.070 0.000 0.929 103 K CB -0.232 32.300 32.500 0.053 0.000 0.714 103 K HN 0.244 nan 8.250 nan 0.000 0.440 104 S N 0.356 116.108 115.700 0.086 0.000 2.368 104 S HA -0.155 4.307 4.470 -0.014 0.000 0.224 104 S C 1.779 176.428 174.600 0.083 0.000 1.029 104 S CA 0.981 59.228 58.200 0.079 0.000 0.988 104 S CB -0.354 62.891 63.200 0.074 0.000 0.838 104 S HN 0.310 nan 8.310 nan 0.000 0.462 105 Y N 2.447 122.744 120.300 -0.004 0.000 2.181 105 Y HA -0.185 4.354 4.550 -0.018 0.000 0.288 105 Y C 2.592 178.480 175.900 -0.021 0.000 1.146 105 Y CA 1.742 59.834 58.100 -0.013 0.000 1.164 105 Y CB -0.786 37.667 38.460 -0.012 0.000 0.982 105 Y HN 0.163 nan 8.280 nan 0.000 0.515 106 T N 0.249 114.841 114.554 0.063 0.000 2.857 106 T HA -0.123 4.219 4.350 -0.014 0.000 0.266 106 T C 1.773 176.430 174.700 -0.072 0.000 1.048 106 T CA 1.551 63.637 62.100 -0.023 0.000 1.139 106 T CB -0.097 68.796 68.868 0.042 0.000 0.874 106 T HN 0.226 nan 8.240 nan 0.000 0.455 107 M N -0.563 119.017 119.600 -0.034 0.000 2.325 107 M HA 0.321 4.793 4.480 -0.014 0.000 0.265 107 M C 1.969 178.213 176.300 -0.094 0.000 1.094 107 M CA 1.178 56.457 55.300 -0.035 0.000 1.161 107 M CB -0.644 31.971 32.600 0.025 0.000 1.358 107 M HN 0.245 nan 8.290 nan 0.000 0.446 108 M N -0.932 118.608 119.600 -0.100 0.000 2.925 108 M HA 0.379 4.850 4.480 -0.014 0.000 0.249 108 M C 1.049 177.239 176.300 -0.184 0.000 1.439 108 M CA 1.177 56.400 55.300 -0.129 0.000 1.217 108 M CB -0.038 32.523 32.600 -0.065 0.000 1.245 108 M HN 0.384 nan 8.290 nan 0.000 0.552 109 G N 1.186 109.849 108.800 -0.228 0.000 2.539 109 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.256 109 G HA3 -0.256 3.695 3.960 -0.014 0.000 0.256 109 G C -0.673 174.127 174.900 -0.167 0.000 1.233 109 G CA -0.056 44.792 45.100 -0.419 0.000 0.936 109 G HN 0.481 nan 8.290 nan 0.000 0.571 110 K N 0.782 121.092 120.400 -0.150 0.000 2.426 110 K HA 0.449 4.760 4.320 -0.014 0.000 0.254 110 K C 0.212 176.781 176.600 -0.052 0.000 0.936 110 K CA -0.384 55.883 56.287 -0.033 0.000 0.801 110 K CB 1.886 34.419 32.500 0.055 0.000 1.139 110 K HN 0.768 nan 8.250 nan 0.000 0.424 111 Q N 4.258 124.034 119.800 -0.040 0.000 2.815 111 Q HA 0.050 4.382 4.340 -0.014 0.000 0.235 111 Q C -0.661 175.325 176.000 -0.025 0.000 1.354 111 Q CA 0.255 56.035 55.803 -0.038 0.000 0.953 111 Q CB -0.264 28.452 28.738 -0.037 0.000 1.613 111 Q HN 0.686 nan 8.270 nan 0.000 0.572 112 E N 0.469 120.654 120.200 -0.025 0.000 2.406 112 E HA 0.125 4.466 4.350 -0.014 0.000 0.272 112 E C -0.909 175.681 176.600 -0.016 0.000 1.176 112 E CA -1.162 55.228 56.400 -0.016 0.000 0.886 112 E CB 0.016 29.711 29.700 -0.008 0.000 1.478 112 E HN 0.225 nan 8.360 nan 0.000 0.438 113 K N 0.486 120.878 120.400 -0.013 0.000 2.945 113 K HA -0.259 4.053 4.320 -0.014 0.000 0.248 113 K C -0.681 175.909 176.600 -0.016 0.000 0.911 113 K CA 1.497 57.776 56.287 -0.013 0.000 0.672 113 K CB -1.355 31.142 32.500 -0.004 0.000 1.291 113 K HN 0.684 nan 8.250 nan 0.000 0.483 114 D N -0.370 120.013 120.400 -0.029 0.000 2.697 114 D HA -0.183 4.448 4.640 -0.014 0.000 0.238 114 D C 0.087 176.361 176.300 -0.042 0.000 1.152 114 D CA 1.238 55.213 54.000 -0.041 0.000 0.666 114 D CB -0.522 40.259 40.800 -0.032 0.000 1.037 114 D HN 0.547 nan 8.370 nan 0.000 0.423 115 Q N -0.716 119.051 119.800 -0.055 0.000 2.159 115 Q HA 0.145 4.477 4.340 -0.014 0.000 0.217 115 Q C -0.056 175.816 176.000 -0.212 0.000 0.818 115 Q CA -0.178 55.579 55.803 -0.077 0.000 1.008 115 Q CB 0.549 29.294 28.738 0.013 0.000 1.148 115 Q HN 0.430 nan 8.270 nan 0.000 0.491 116 Q N -0.429 119.267 119.800 -0.173 0.000 2.304 116 Q HA 0.315 4.647 4.340 -0.014 0.000 0.260 116 Q C 0.422 176.273 176.000 -0.247 0.000 0.965 116 Q CA 0.170 55.855 55.803 -0.196 0.000 0.898 116 Q CB 1.136 29.791 28.738 -0.140 0.000 1.196 116 Q HN 0.226 nan 8.270 nan 0.000 0.402 117 G N 1.613 110.250 108.800 -0.270 0.000 2.485 117 G HA2 0.192 4.144 3.960 -0.014 0.000 0.260 117 G HA3 0.192 4.144 3.960 -0.014 0.000 0.260 117 G C 0.849 175.640 174.900 -0.183 0.000 1.459 117 G CA -0.638 44.314 45.100 -0.246 0.000 1.060 117 G HN 0.687 nan 8.290 nan 0.000 0.546 118 I N -0.171 120.335 120.570 -0.106 0.000 2.226 118 I HA -0.147 4.015 4.170 -0.014 0.000 0.245 118 I C 2.634 178.700 176.117 -0.085 0.000 1.100 118 I CA 0.969 62.261 61.300 -0.013 0.000 1.374 118 I CB -0.238 37.799 38.000 0.062 0.000 1.057 118 I HN 0.344 nan 8.210 nan 0.000 0.413 119 I N 0.712 121.201 120.570 -0.135 0.000 2.142 119 I HA -0.187 3.974 4.170 -0.014 0.000 0.240 119 I C -0.322 175.660 176.117 -0.224 0.000 1.078 119 I CA 1.637 62.810 61.300 -0.211 0.000 1.343 119 I CB -1.819 35.950 38.000 -0.386 0.000 1.046 119 I HN 0.131 nan 8.210 nan 0.000 0.405 120 P HA -0.193 nan 4.420 nan 0.000 0.214 120 P C 1.517 178.708 177.300 -0.181 0.000 1.163 120 P CA 1.535 64.574 63.100 -0.101 0.000 0.883 120 P CB -0.084 31.558 31.700 -0.098 0.000 0.788 121 Q N -0.945 118.636 119.800 -0.366 0.000 2.135 121 Q HA -0.176 4.156 4.340 -0.014 0.000 0.204 121 Q C 2.223 177.760 176.000 -0.770 0.000 0.981 121 Q CA 1.132 56.531 55.803 -0.674 0.000 0.856 121 Q CB -0.800 27.320 28.738 -1.029 0.000 0.902 121 Q HN 0.259 nan 8.270 nan 0.000 0.425 122 L N -0.218 120.698 121.223 -0.511 0.000 2.072 122 L HA -0.165 4.167 4.340 -0.014 0.000 0.205 122 L C 2.254 179.080 176.870 -0.073 0.000 1.079 122 L CA 1.065 55.821 54.840 -0.141 0.000 0.752 122 L CB -0.175 41.949 42.059 0.108 0.000 0.906 122 L HN 0.287 nan 8.230 nan 0.000 0.436 123 C N -0.068 119.217 119.300 -0.025 0.000 2.432 123 C HA -0.179 4.273 4.460 -0.014 0.000 0.277 123 C C 2.658 177.724 174.990 0.126 0.000 1.249 123 C CA 1.258 60.364 59.018 0.147 0.000 1.725 123 C CB -0.801 27.130 27.740 0.317 0.000 2.028 123 C HN 0.648 nan 8.230 nan 0.000 0.477 124 E N 0.870 120.929 120.200 -0.235 0.000 2.038 124 E HA -0.288 4.054 4.350 -0.014 0.000 0.195 124 E C 1.790 178.224 176.600 -0.276 0.000 1.000 124 E CA 1.757 57.756 56.400 -0.669 0.000 0.803 124 E CB -0.321 28.766 29.700 -1.022 0.000 0.750 124 E HN 0.501 nan 8.360 nan 0.000 0.448 125 D N 0.241 120.499 120.400 -0.236 0.000 2.133 125 D HA -0.192 4.440 4.640 -0.014 0.000 0.195 125 D C 2.104 178.366 176.300 -0.065 0.000 0.997 125 D CA 0.894 54.826 54.000 -0.114 0.000 0.840 125 D CB -0.219 40.575 40.800 -0.010 0.000 0.947 125 D HN 0.262 nan 8.370 nan 0.000 0.452 126 L N -0.462 120.714 121.223 -0.079 0.000 2.046 126 L HA -0.083 4.249 4.340 -0.014 0.000 0.208 126 L C 2.143 178.856 176.870 -0.261 0.000 1.077 126 L CA 1.617 56.350 54.840 -0.179 0.000 0.747 126 L CB -0.942 40.896 42.059 -0.368 0.000 0.896 126 L HN -0.059 nan 8.230 nan 0.000 0.432 127 F N -0.940 118.952 119.950 -0.096 0.000 2.259 127 F HA -0.076 4.443 4.527 -0.014 0.000 0.298 127 F C 2.797 178.562 175.800 -0.059 0.000 1.088 127 F CA 1.387 59.350 58.000 -0.063 0.000 1.358 127 F CB -0.892 38.114 39.000 0.009 0.000 1.040 127 F HN 0.064 nan 8.300 nan 0.000 0.505 128 S N 0.007 115.752 115.700 0.075 0.000 2.353 128 S HA -0.212 4.250 4.470 -0.014 0.000 0.222 128 S C 2.255 176.849 174.600 -0.009 0.000 1.035 128 S CA 1.472 59.679 58.200 0.011 0.000 1.025 128 S CB -0.132 63.039 63.200 -0.048 0.000 0.902 128 S HN 0.287 nan 8.310 nan 0.000 0.440 129 R N 0.300 120.768 120.500 -0.053 0.000 2.081 129 R HA 0.003 4.335 4.340 -0.014 0.000 0.235 129 R C 2.306 178.575 176.300 -0.052 0.000 1.131 129 R CA 1.588 57.627 56.100 -0.102 0.000 0.960 129 R CB -0.518 29.633 30.300 -0.248 0.000 0.856 129 R HN 0.440 nan 8.270 nan 0.000 0.436 130 I N 1.432 121.962 120.570 -0.067 0.000 2.163 130 I HA -0.290 3.872 4.170 -0.014 0.000 0.243 130 I C 1.595 177.761 176.117 0.082 0.000 1.085 130 I CA 1.203 62.419 61.300 -0.140 0.000 1.347 130 I CB -0.387 37.474 38.000 -0.233 0.000 1.044 130 I HN 0.190 nan 8.210 nan 0.000 0.408 131 N N 0.418 119.180 118.700 0.103 0.000 2.550 131 N HA -0.127 4.605 4.740 -0.014 0.000 0.186 131 N C 0.819 176.384 175.510 0.092 0.000 1.110 131 N CA 0.927 54.050 53.050 0.122 0.000 0.912 131 N CB -0.202 38.353 38.487 0.113 0.000 0.968 131 N HN 0.367 nan 8.380 nan 0.000 0.448 132 D N 0.089 120.529 120.400 0.067 0.000 2.340 132 D HA 0.046 4.678 4.640 -0.014 0.000 0.217 132 D C -0.147 176.197 176.300 0.072 0.000 1.081 132 D CA 0.195 54.224 54.000 0.049 0.000 0.842 132 D CB 0.372 41.177 40.800 0.009 0.000 0.934 132 D HN -0.013 nan 8.370 nan 0.000 0.511 133 T N -0.124 114.508 114.554 0.131 0.000 2.901 133 T HA 0.130 4.472 4.350 -0.014 0.000 0.301 133 T C 1.509 176.285 174.700 0.127 0.000 1.012 133 T CA 0.384 62.590 62.100 0.177 0.000 1.135 133 T CB 1.315 70.393 68.868 0.350 0.000 0.936 133 T HN 0.125 nan 8.240 nan 0.000 0.539 134 T N -0.769 113.845 114.554 0.100 0.000 3.004 134 T HA 0.171 4.513 4.350 -0.014 0.000 0.266 134 T C 0.429 175.167 174.700 0.064 0.000 0.986 134 T CA -0.525 61.617 62.100 0.071 0.000 0.902 134 T CB -0.022 68.876 68.868 0.051 0.000 1.118 134 T HN 0.393 nan 8.240 nan 0.000 0.522 135 N N 2.123 120.868 118.700 0.075 0.000 2.469 135 N HA 0.212 4.944 4.740 -0.014 0.000 0.239 135 N C 0.079 175.619 175.510 0.050 0.000 1.053 135 N CA -0.296 52.789 53.050 0.058 0.000 0.937 135 N CB 0.778 39.301 38.487 0.060 0.000 1.163 135 N HN -0.033 nan 8.380 nan 0.000 0.509 136 D N 1.796 122.221 120.400 0.042 0.000 2.351 136 D HA -0.105 4.527 4.640 -0.014 0.000 0.216 136 D C 0.604 176.920 176.300 0.026 0.000 0.968 136 D CA 0.726 54.744 54.000 0.031 0.000 0.899 136 D CB 0.095 40.912 40.800 0.029 0.000 0.907 136 D HN 0.564 nan 8.370 nan 0.000 0.514 137 N N -0.210 118.514 118.700 0.039 0.000 2.515 137 N HA -0.035 4.697 4.740 -0.014 0.000 0.185 137 N C 0.116 175.628 175.510 0.003 0.000 1.109 137 N CA 0.422 53.509 53.050 0.062 0.000 0.903 137 N CB 0.248 38.764 38.487 0.048 0.000 0.969 137 N HN 0.167 nan 8.380 nan 0.000 0.450 138 M N 0.675 120.242 119.600 -0.055 0.000 2.205 138 M HA 0.234 4.706 4.480 -0.014 0.000 0.344 138 M C -0.025 176.055 176.300 -0.367 0.000 1.085 138 M CA -0.642 54.535 55.300 -0.205 0.000 1.001 138 M CB 1.335 33.844 32.600 -0.152 0.000 1.626 138 M HN -0.130 nan 8.290 nan 0.000 0.442 139 S N 2.911 118.305 115.700 -0.510 0.000 2.570 139 S HA 0.880 5.342 4.470 -0.014 0.000 0.286 139 S C -1.331 172.889 174.600 -0.633 0.000 1.099 139 S CA -0.693 57.241 58.200 -0.443 0.000 0.913 139 S CB 1.852 64.951 63.200 -0.168 0.000 1.085 139 S HN 0.504 nan 8.310 nan 0.000 0.480 140 Y N 0.181 120.534 120.300 0.087 0.000 2.630 140 Y HA 0.825 5.367 4.550 -0.013 0.000 0.337 140 Y C 0.419 176.384 175.900 0.107 0.000 1.051 140 Y CA -0.895 57.274 58.100 0.115 0.000 1.121 140 Y CB 2.156 40.755 38.460 0.231 0.000 1.299 140 Y HN 0.875 nan 8.280 nan 0.000 0.498 141 S N 0.460 116.350 115.700 0.317 0.000 2.546 141 S HA 0.802 5.264 4.470 -0.014 0.000 0.272 141 S C -2.228 172.514 174.600 0.236 0.000 1.140 141 S CA -0.527 57.796 58.200 0.204 0.000 0.920 141 S CB 1.024 64.286 63.200 0.103 0.000 1.083 141 S HN 0.439 nan 8.310 nan 0.000 0.476 142 V N 4.302 124.319 119.914 0.173 0.000 2.524 142 V HA 0.544 4.656 4.120 -0.014 0.000 0.297 142 V C -0.654 175.502 176.094 0.105 0.000 1.035 142 V CA -0.587 61.782 62.300 0.116 0.000 0.867 142 V CB 1.564 33.396 31.823 0.016 0.000 1.004 142 V HN 0.926 nan 8.190 nan 0.000 0.426 143 E N 2.407 122.643 120.200 0.059 0.000 2.227 143 E HA 0.767 5.109 4.350 -0.014 0.000 0.268 143 E C -1.211 175.372 176.600 -0.028 0.000 0.907 143 E CA -0.671 55.744 56.400 0.025 0.000 0.786 143 E CB 3.107 32.813 29.700 0.010 0.000 1.191 143 E HN 0.510 nan 8.360 nan 0.000 0.411 144 V N 0.502 120.382 119.914 -0.057 0.000 3.040 144 V HA 0.802 4.914 4.120 -0.014 0.000 0.312 144 V C -1.249 174.744 176.094 -0.169 0.000 1.115 144 V CA -0.156 62.034 62.300 -0.183 0.000 0.998 144 V CB 2.241 33.948 31.823 -0.193 0.000 1.042 144 V HN 0.636 nan 8.190 nan 0.000 0.433 145 S N 3.423 118.960 115.700 -0.272 0.000 2.541 145 S HA 0.765 5.226 4.470 -0.014 0.000 0.271 145 S C -2.180 172.352 174.600 -0.113 0.000 1.133 145 S CA -0.351 57.775 58.200 -0.124 0.000 0.876 145 S CB 1.724 64.879 63.200 -0.075 0.000 1.105 145 S HN 0.962 nan 8.310 nan 0.000 0.470 146 Y N 3.829 124.064 120.300 -0.109 0.000 2.362 146 Y HA 0.634 5.175 4.550 -0.015 0.000 0.326 146 Y C -0.969 174.948 175.900 0.027 0.000 1.083 146 Y CA -1.396 56.699 58.100 -0.009 0.000 1.073 146 Y CB 1.195 39.723 38.460 0.113 0.000 1.211 146 Y HN 0.843 nan 8.280 nan 0.000 0.433 147 M N 3.424 123.112 119.600 0.147 0.000 2.631 147 M HA 0.715 5.187 4.480 -0.014 0.000 0.288 147 M C -1.780 174.495 176.300 -0.041 0.000 1.260 147 M CA -0.873 54.423 55.300 -0.006 0.000 0.842 147 M CB 3.280 35.898 32.600 0.031 0.000 1.743 147 M HN 0.612 nan 8.290 nan 0.000 0.461 148 E N 1.525 121.699 120.200 -0.044 0.000 2.266 148 E HA 0.676 5.018 4.350 -0.014 0.000 0.268 148 E C -1.966 174.675 176.600 0.068 0.000 0.879 148 E CA -0.811 55.588 56.400 -0.002 0.000 0.762 148 E CB 2.395 32.061 29.700 -0.057 0.000 1.199 148 E HN 0.836 nan 8.360 nan 0.000 0.422 149 I N 4.411 125.066 120.570 0.142 0.000 2.411 149 I HA 0.282 4.444 4.170 -0.014 0.000 0.284 149 I C -1.434 174.827 176.117 0.240 0.000 1.012 149 I CA -0.911 60.498 61.300 0.181 0.000 1.119 149 I CB 1.240 39.360 38.000 0.199 0.000 1.261 149 I HN 0.522 nan 8.210 nan 0.000 0.448 150 Y N 5.799 126.129 120.300 0.049 0.000 2.329 150 Y HA 0.308 4.850 4.550 -0.013 0.000 0.328 150 Y C 0.494 176.410 175.900 0.027 0.000 0.992 150 Y CA -0.863 57.244 58.100 0.013 0.000 1.151 150 Y CB 1.264 39.712 38.460 -0.019 0.000 1.150 150 Y HN 0.730 nan 8.280 nan 0.000 0.450 151 C N 6.388 125.458 119.300 -0.383 0.000 4.350 151 C HA -0.216 4.236 4.460 -0.014 0.000 0.302 151 C C 0.928 175.867 174.990 -0.084 0.000 1.390 151 C CA 1.219 60.057 59.018 -0.300 0.000 2.016 151 C CB -2.248 25.222 27.740 -0.449 0.000 1.271 151 C HN 1.020 nan 8.230 nan 0.000 0.760 152 E N -2.490 117.708 120.200 -0.004 0.000 3.916 152 E HA -0.223 4.119 4.350 -0.014 0.000 0.331 152 E C 0.361 176.990 176.600 0.048 0.000 0.729 152 E CA 1.569 57.991 56.400 0.036 0.000 1.222 152 E CB -0.688 29.027 29.700 0.026 0.000 1.633 152 E HN 0.866 nan 8.360 nan 0.000 0.437 153 R N 0.471 121.006 120.500 0.059 0.000 2.297 153 R HA 0.481 4.813 4.340 -0.014 0.000 0.308 153 R C -0.010 176.336 176.300 0.078 0.000 1.029 153 R CA -0.416 55.727 56.100 0.072 0.000 0.929 153 R CB 1.524 31.884 30.300 0.100 0.000 1.046 153 R HN -0.188 nan 8.270 nan 0.000 0.461 154 V N 4.412 124.350 119.914 0.041 0.000 2.394 154 V HA 0.399 4.511 4.120 -0.014 0.000 0.282 154 V C 0.246 176.347 176.094 0.012 0.000 1.031 154 V CA -0.600 61.714 62.300 0.024 0.000 0.881 154 V CB 1.359 33.174 31.823 -0.012 0.000 0.982 154 V HN 0.670 nan 8.190 nan 0.000 0.451 155 R N 2.248 122.752 120.500 0.006 0.000 2.534 155 R HA 0.355 4.687 4.340 -0.014 0.000 0.301 155 R C -0.951 175.329 176.300 -0.033 0.000 0.961 155 R CA -0.855 55.236 56.100 -0.015 0.000 0.871 155 R CB 1.951 32.236 30.300 -0.026 0.000 1.170 155 R HN 0.689 nan 8.270 nan 0.000 0.446 156 D N 3.724 124.108 120.400 -0.026 0.000 2.358 156 D HA 0.019 4.650 4.640 -0.014 0.000 0.258 156 D C 0.818 177.091 176.300 -0.046 0.000 1.223 156 D CA 0.153 54.139 54.000 -0.023 0.000 0.886 156 D CB 1.021 41.817 40.800 -0.006 0.000 1.120 156 D HN 0.491 nan 8.370 nan 0.000 0.482 157 L N 3.610 124.783 121.223 -0.083 0.000 2.418 157 L HA 0.007 4.339 4.340 -0.014 0.000 0.218 157 L C 1.924 178.779 176.870 -0.026 0.000 1.125 157 L CA 0.305 55.063 54.840 -0.137 0.000 0.835 157 L CB 0.087 41.892 42.059 -0.425 0.000 0.953 157 L HN 0.421 nan 8.230 nan 0.000 0.454 158 L N -0.797 120.449 121.223 0.037 0.000 2.585 158 L HA 0.114 4.446 4.340 -0.014 0.000 0.226 158 L C 0.639 177.529 176.870 0.032 0.000 1.113 158 L CA 0.208 55.090 54.840 0.070 0.000 0.876 158 L CB -0.004 42.114 42.059 0.098 0.000 1.072 158 L HN 0.196 nan 8.230 nan 0.000 0.468 159 N N 0.182 118.889 118.700 0.012 0.000 2.664 159 N HA 0.153 4.885 4.740 -0.014 0.000 0.287 159 N C -2.095 173.411 175.510 -0.007 0.000 1.869 159 N CA -1.325 51.728 53.050 0.005 0.000 0.832 159 N CB 0.820 39.311 38.487 0.007 0.000 1.293 159 N HN -0.123 nan 8.380 nan 0.000 0.498 160 P HA -0.027 nan 4.420 nan 0.000 0.251 160 P C 0.076 177.367 177.300 -0.016 0.000 1.251 160 P CA 0.533 63.619 63.100 -0.023 0.000 0.763 160 P CB -0.124 31.558 31.700 -0.031 0.000 1.067 161 K N -0.531 119.863 120.400 -0.010 0.000 2.469 161 K HA 0.165 4.476 4.320 -0.014 0.000 0.201 161 K C 0.006 176.602 176.600 -0.006 0.000 1.028 161 K CA -0.204 56.079 56.287 -0.007 0.000 1.170 161 K CB -0.243 32.255 32.500 -0.004 0.000 0.874 161 K HN 0.016 nan 8.250 nan 0.000 0.507 162 N N 1.096 119.792 118.700 -0.007 0.000 2.478 162 N HA 0.111 4.843 4.740 -0.014 0.000 0.291 162 N C -0.026 175.481 175.510 -0.006 0.000 1.090 162 N CA -0.393 52.654 53.050 -0.004 0.000 0.911 162 N CB 1.363 39.849 38.487 -0.001 0.000 1.546 162 N HN -0.248 nan 8.380 nan 0.000 0.500 163 K N 1.295 121.692 120.400 -0.005 0.000 2.426 163 K HA 0.221 4.533 4.320 -0.014 0.000 0.193 163 K C 0.663 177.263 176.600 -0.000 0.000 1.028 163 K CA -0.019 56.265 56.287 -0.005 0.000 1.047 163 K CB -0.259 32.239 32.500 -0.004 0.000 0.821 163 K HN 0.676 nan 8.250 nan 0.000 0.513 164 G N 2.313 111.114 108.800 0.001 0.000 2.265 164 G HA2 -0.105 3.846 3.960 -0.014 0.000 0.240 164 G HA3 -0.105 3.846 3.960 -0.014 0.000 0.240 164 G C -0.134 174.768 174.900 0.003 0.000 1.270 164 G CA -0.234 44.868 45.100 0.003 0.000 0.901 164 G HN 0.124 nan 8.290 nan 0.000 0.507 165 N N 2.157 120.861 118.700 0.007 0.000 2.521 165 N HA 0.118 4.850 4.740 -0.014 0.000 0.236 165 N C 0.823 176.332 175.510 -0.001 0.000 1.067 165 N CA -0.117 52.939 53.050 0.010 0.000 0.939 165 N CB 0.805 39.304 38.487 0.021 0.000 1.201 165 N HN 0.386 nan 8.380 nan 0.000 0.511 166 L N 1.235 122.452 121.223 -0.010 0.000 2.593 166 L HA -0.003 4.329 4.340 -0.014 0.000 0.287 166 L C 1.337 178.179 176.870 -0.047 0.000 1.243 166 L CA 0.517 55.342 54.840 -0.026 0.000 0.890 166 L CB 0.286 42.327 42.059 -0.029 0.000 1.134 166 L HN 0.242 nan 8.230 nan 0.000 0.502 167 R N 1.920 122.382 120.500 -0.064 0.000 2.297 167 R HA 0.391 4.723 4.340 -0.014 0.000 0.308 167 R C -0.945 175.234 176.300 -0.201 0.000 1.029 167 R CA -0.629 55.418 56.100 -0.089 0.000 0.929 167 R CB 1.234 31.500 30.300 -0.057 0.000 1.046 167 R HN 0.439 nan 8.270 nan 0.000 0.461 168 V N 6.204 125.971 119.914 -0.245 0.000 2.427 168 V HA 0.262 4.374 4.120 -0.014 0.000 0.268 168 V C 0.445 176.184 176.094 -0.591 0.000 1.046 168 V CA -0.047 61.944 62.300 -0.515 0.000 0.970 168 V CB 0.732 32.179 31.823 -0.627 0.000 1.001 168 V HN 0.736 nan 8.190 nan 0.000 0.476 169 R N 3.110 123.152 120.500 -0.763 0.000 2.732 169 R HA 0.628 4.960 4.340 -0.014 0.000 0.278 169 R C -0.746 175.325 176.300 -0.382 0.000 0.976 169 R CA -0.977 54.803 56.100 -0.533 0.000 0.963 169 R CB 2.123 32.053 30.300 -0.616 0.000 1.150 169 R HN 0.648 nan 8.270 nan 0.000 0.478 170 E N 1.210 121.490 120.200 0.134 0.000 2.109 170 E HA 0.083 4.425 4.350 -0.014 0.000 0.278 170 E C -1.264 175.533 176.600 0.330 0.000 0.954 170 E CA -0.548 56.053 56.400 0.335 0.000 0.779 170 E CB 0.527 30.508 29.700 0.468 0.000 1.093 170 E HN 0.427 nan 8.360 nan 0.000 0.401 171 H N 6.167 125.442 119.070 0.342 0.000 2.803 171 H HA 0.155 4.703 4.556 -0.014 0.000 0.330 171 H C -1.454 173.970 175.328 0.160 0.000 1.057 171 H CA -1.382 54.831 56.048 0.275 0.000 1.458 171 H CB 1.228 31.083 29.762 0.155 0.000 1.470 171 H HN 0.500 nan 8.280 nan 0.000 0.560 172 P HA -0.211 nan 4.420 nan 0.000 0.217 172 P C 0.718 178.038 177.300 0.035 0.000 1.148 172 P CA 1.517 64.558 63.100 -0.099 0.000 0.834 172 P CB 0.571 32.165 31.700 -0.177 0.000 0.783 173 L N -2.609 118.724 121.223 0.183 0.000 2.730 173 L HA 0.201 4.533 4.340 -0.014 0.000 0.236 173 L C 2.215 179.243 176.870 0.264 0.000 1.061 173 L CA 0.138 55.126 54.840 0.246 0.000 0.898 173 L CB -0.083 42.101 42.059 0.209 0.000 1.270 173 L HN -0.214 nan 8.230 nan 0.000 0.500 174 L N -0.023 121.437 121.223 0.395 0.000 2.628 174 L HA 0.430 4.762 4.340 -0.014 0.000 0.229 174 L C 0.874 177.791 176.870 0.079 0.000 1.137 174 L CA 0.158 55.024 54.840 0.044 0.000 0.909 174 L CB -0.197 41.660 42.059 -0.337 0.000 1.137 174 L HN 0.308 nan 8.230 nan 0.000 0.470 175 G N 0.833 109.750 108.800 0.195 0.000 2.631 175 G HA2 -0.150 3.802 3.960 -0.014 0.000 0.504 175 G HA3 -0.150 3.802 3.960 -0.014 0.000 0.504 175 G C -2.977 172.067 174.900 0.240 0.000 1.306 175 G CA -0.945 44.262 45.100 0.178 0.000 0.897 175 G HN -0.046 nan 8.290 nan 0.000 0.520 176 P HA 0.521 nan 4.420 nan 0.000 0.274 176 P C -1.052 176.254 177.300 0.010 0.000 1.231 176 P CA 0.322 63.392 63.100 -0.049 0.000 0.790 176 P CB 0.721 32.212 31.700 -0.349 0.000 0.951 177 Y N -1.356 118.791 120.300 -0.254 0.000 2.521 177 Y HA 0.434 4.975 4.550 -0.014 0.000 0.328 177 Y C -1.578 174.202 175.900 -0.200 0.000 1.151 177 Y CA -1.489 56.501 58.100 -0.184 0.000 1.054 177 Y CB 0.225 38.624 38.460 -0.100 0.000 1.338 177 Y HN 0.038 nan 8.280 nan 0.000 0.453 178 V N 3.563 123.407 119.914 -0.118 0.000 2.427 178 V HA 0.105 4.217 4.120 -0.014 0.000 0.268 178 V C 0.426 176.504 176.094 -0.026 0.000 1.046 178 V CA -0.333 61.868 62.300 -0.165 0.000 0.970 178 V CB 0.880 32.650 31.823 -0.089 0.000 1.001 178 V HN 0.844 nan 8.190 nan 0.000 0.476 179 E N 4.894 125.014 120.200 -0.133 0.000 2.417 179 E HA -0.023 4.319 4.350 -0.014 0.000 0.261 179 E C 0.053 176.687 176.600 0.057 0.000 1.000 179 E CA -0.016 56.411 56.400 0.045 0.000 0.919 179 E CB 0.223 29.904 29.700 -0.032 0.000 0.955 179 E HN 0.778 nan 8.360 nan 0.000 0.455 180 D N 2.019 122.477 120.400 0.096 0.000 3.012 180 D HA -0.237 4.395 4.640 -0.014 0.000 0.222 180 D C -0.285 176.035 176.300 0.033 0.000 1.167 180 D CA 0.538 54.570 54.000 0.053 0.000 0.854 180 D CB -1.185 39.636 40.800 0.036 0.000 1.107 180 D HN 0.305 nan 8.370 nan 0.000 0.421 181 L N 1.402 122.647 121.223 0.037 0.000 2.367 181 L HA 0.225 4.557 4.340 -0.014 0.000 0.275 181 L C 0.763 177.644 176.870 0.018 0.000 1.129 181 L CA -0.172 54.680 54.840 0.020 0.000 0.839 181 L CB 1.086 43.154 42.059 0.015 0.000 1.133 181 L HN 0.107 nan 8.230 nan 0.000 0.453 182 S N 4.208 119.916 115.700 0.014 0.000 2.549 182 S HA 0.202 4.664 4.470 -0.014 0.000 0.286 182 S C -0.150 174.452 174.600 0.004 0.000 1.314 182 S CA -0.503 57.703 58.200 0.011 0.000 1.062 182 S CB 0.391 63.600 63.200 0.014 0.000 0.865 182 S HN 0.672 nan 8.310 nan 0.000 0.498 183 K N 3.178 123.577 120.400 -0.001 0.000 2.483 183 K HA 0.469 4.780 4.320 -0.014 0.000 0.256 183 K C -1.422 175.176 176.600 -0.003 0.000 0.961 183 K CA -0.531 55.749 56.287 -0.012 0.000 0.873 183 K CB 0.566 33.056 32.500 -0.016 0.000 1.107 183 K HN 0.760 nan 8.250 nan 0.000 0.432 184 L N 3.523 124.745 121.223 -0.001 0.000 2.313 184 L HA 0.553 4.884 4.340 -0.014 0.000 0.283 184 L C 0.159 177.046 176.870 0.028 0.000 1.013 184 L CA -1.129 53.720 54.840 0.014 0.000 0.816 184 L CB 1.782 43.853 42.059 0.019 0.000 1.236 184 L HN 0.644 nan 8.230 nan 0.000 0.419 185 A N 3.700 126.541 122.820 0.035 0.000 2.488 185 A HA 0.533 4.845 4.320 -0.014 0.000 0.249 185 A C -0.038 177.591 177.584 0.075 0.000 1.083 185 A CA -0.278 51.794 52.037 0.059 0.000 0.768 185 A CB 0.264 19.295 19.000 0.053 0.000 1.017 185 A HN 0.603 nan 8.150 nan 0.000 0.496 186 V N 0.723 120.713 119.914 0.127 0.000 2.656 186 V HA 0.791 4.903 4.120 -0.014 0.000 0.307 186 V C 0.332 176.560 176.094 0.222 0.000 1.051 186 V CA 0.164 62.545 62.300 0.134 0.000 0.893 186 V CB 1.338 33.258 31.823 0.161 0.000 0.999 186 V HN 1.095 nan 8.190 nan 0.000 0.426 187 T N -1.135 113.473 114.554 0.089 0.000 3.084 187 T HA 0.474 4.816 4.350 -0.014 0.000 0.270 187 T C 0.445 175.067 174.700 -0.130 0.000 1.008 187 T CA 0.398 62.576 62.100 0.131 0.000 0.900 187 T CB -0.400 68.522 68.868 0.090 0.000 1.084 187 T HN 1.604 nan 8.240 nan 0.000 0.538 188 S N -0.465 114.872 115.700 -0.606 0.000 2.565 188 S HA 0.445 4.907 4.470 -0.014 0.000 0.269 188 S C 0.074 173.942 174.600 -1.219 0.000 1.153 188 S CA -0.842 56.825 58.200 -0.889 0.000 0.835 188 S CB 1.020 64.008 63.200 -0.352 0.000 1.122 188 S HN 0.039 nan 8.310 nan 0.000 0.462 189 Y N 2.619 122.279 120.300 -1.067 0.000 2.181 189 Y HA -0.054 4.487 4.550 -0.016 0.000 0.288 189 Y C 1.929 177.652 175.900 -0.295 0.000 1.146 189 Y CA 2.282 60.055 58.100 -0.544 0.000 1.164 189 Y CB -0.627 37.712 38.460 -0.202 0.000 0.982 189 Y HN 0.766 nan 8.280 nan 0.000 0.515 190 N N 0.680 119.136 118.700 -0.407 0.000 2.069 190 N HA -0.196 4.536 4.740 -0.014 0.000 0.191 190 N C 1.394 176.698 175.510 -0.343 0.000 1.031 190 N CA 1.751 54.572 53.050 -0.382 0.000 0.852 190 N CB -0.540 37.831 38.487 -0.192 0.000 1.018 190 N HN 0.451 nan 8.380 nan 0.000 0.423 191 D N 1.071 121.299 120.400 -0.287 0.000 2.097 191 D HA -0.072 4.560 4.640 -0.014 0.000 0.195 191 D C 2.063 178.263 176.300 -0.167 0.000 0.989 191 D CA 0.350 54.234 54.000 -0.194 0.000 0.827 191 D CB -0.332 40.375 40.800 -0.157 0.000 0.966 191 D HN 0.235 nan 8.370 nan 0.000 0.456 192 I N 0.367 120.820 120.570 -0.195 0.000 2.226 192 I HA -0.317 3.845 4.170 -0.014 0.000 0.245 192 I C 2.194 178.235 176.117 -0.125 0.000 1.100 192 I CA 1.142 62.413 61.300 -0.049 0.000 1.374 192 I CB 0.109 38.194 38.000 0.141 0.000 1.057 192 I HN -0.067 nan 8.210 nan 0.000 0.413 193 Q N 0.804 120.384 119.800 -0.368 0.000 2.226 193 Q HA -0.234 4.098 4.340 -0.014 0.000 0.204 193 Q C 1.577 177.452 176.000 -0.209 0.000 0.975 193 Q CA 1.783 57.355 55.803 -0.385 0.000 0.866 193 Q CB -0.158 28.161 28.738 -0.699 0.000 0.915 193 Q HN 0.473 nan 8.270 nan 0.000 0.440 194 D N -0.501 119.797 120.400 -0.170 0.000 2.123 194 D HA -0.082 4.550 4.640 -0.014 0.000 0.200 194 D C 1.785 178.068 176.300 -0.028 0.000 0.976 194 D CA 0.857 54.801 54.000 -0.093 0.000 0.831 194 D CB -0.075 40.673 40.800 -0.086 0.000 0.974 194 D HN 0.302 nan 8.370 nan 0.000 0.469 195 L N 0.368 121.591 121.223 -0.001 0.000 2.083 195 L HA -0.121 4.211 4.340 -0.014 0.000 0.209 195 L C 2.582 179.538 176.870 0.145 0.000 1.083 195 L CA 0.755 55.641 54.840 0.076 0.000 0.752 195 L CB -0.262 41.855 42.059 0.096 0.000 0.899 195 L HN 0.050 nan 8.230 nan 0.000 0.433 196 M N -0.362 119.291 119.600 0.088 0.000 2.117 196 M HA -0.229 4.243 4.480 -0.014 0.000 0.262 196 M C 1.670 178.026 176.300 0.094 0.000 1.065 196 M CA 1.797 57.127 55.300 0.050 0.000 1.114 196 M CB -0.113 32.385 32.600 -0.170 0.000 1.361 196 M HN 0.212 nan 8.290 nan 0.000 0.408 197 D N 0.073 120.487 120.400 0.024 0.000 2.084 197 D HA -0.130 4.502 4.640 -0.014 0.000 0.196 197 D C 2.156 178.487 176.300 0.051 0.000 0.985 197 D CA 2.014 56.026 54.000 0.019 0.000 0.826 197 D CB -0.460 40.326 40.800 -0.023 0.000 0.978 197 D HN 0.480 nan 8.370 nan 0.000 0.456 198 S N 0.129 115.860 115.700 0.052 0.000 2.382 198 S HA -0.095 4.367 4.470 -0.014 0.000 0.228 198 S C 2.272 176.913 174.600 0.068 0.000 1.027 198 S CA 1.430 59.657 58.200 0.045 0.000 0.991 198 S CB -1.009 62.212 63.200 0.036 0.000 0.823 198 S HN 0.263 nan 8.310 nan 0.000 0.469 199 G N 2.388 111.281 108.800 0.154 0.000 2.418 199 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.217 199 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.217 199 G C 1.524 176.451 174.900 0.045 0.000 1.158 199 G CA 0.840 46.033 45.100 0.155 0.000 0.771 199 G HN 0.528 nan 8.290 nan 0.000 0.545 200 N N 0.519 119.316 118.700 0.161 0.000 2.223 200 N HA -0.066 4.665 4.740 -0.014 0.000 0.185 200 N C 2.048 177.563 175.510 0.008 0.000 1.016 200 N CA 0.913 54.016 53.050 0.088 0.000 0.863 200 N CB -0.097 38.450 38.487 0.100 0.000 0.983 200 N HN 0.111 nan 8.380 nan 0.000 0.429 201 K N -0.081 120.321 120.400 0.004 0.000 2.228 201 K HA 0.071 4.383 4.320 -0.014 0.000 0.202 201 K C -0.205 176.370 176.600 -0.041 0.000 1.051 201 K CA 0.364 56.641 56.287 -0.017 0.000 0.960 201 K CB -1.322 31.172 32.500 -0.010 0.000 0.743 201 K HN 0.220 nan 8.250 nan 0.000 0.458 202 P HA -0.033 nan 4.420 nan 0.000 0.229 202 P C 0.387 177.622 177.300 -0.108 0.000 1.160 202 P CA 0.608 63.662 63.100 -0.077 0.000 0.777 202 P CB -0.128 31.524 31.700 -0.081 0.000 0.814 203 R N 0.031 120.460 120.500 -0.118 0.000 2.697 203 R HA 0.139 4.470 4.340 -0.014 0.000 0.265 203 R C 0.075 176.291 176.300 -0.140 0.000 1.009 203 R CA 0.514 56.536 56.100 -0.131 0.000 1.099 203 R CB -0.069 30.170 30.300 -0.101 0.000 0.965 203 R HN 0.165 nan 8.270 nan 0.000 0.428 204 T N 3.210 117.646 114.554 -0.197 0.000 2.870 204 T HA 0.222 4.564 4.350 -0.014 0.000 0.300 204 T C 0.026 174.592 174.700 -0.222 0.000 0.989 204 T CA -0.514 61.411 62.100 -0.291 0.000 1.139 204 T CB 0.664 69.169 68.868 -0.605 0.000 0.920 204 T HN 0.415 nan 8.240 nan 0.000 0.537 205 V N 0.188 119.995 119.914 -0.179 0.000 2.994 205 V HA 1.015 5.127 4.120 -0.014 0.000 0.318 205 V C -0.339 175.699 176.094 -0.093 0.000 1.085 205 V CA -1.425 60.810 62.300 -0.108 0.000 0.998 205 V CB 1.568 33.347 31.823 -0.073 0.000 1.063 205 V HN 1.025 nan 8.190 nan 0.000 0.447 206 A N 1.071 123.864 122.820 -0.044 0.000 2.381 206 A HA 0.854 5.166 4.320 -0.014 0.000 0.299 206 A C 0.749 178.329 177.584 -0.006 0.000 1.049 206 A CA -0.166 51.863 52.037 -0.014 0.000 0.715 206 A CB 1.542 20.555 19.000 0.021 0.000 1.222 206 A HN 2.061 nan 8.150 nan 0.000 0.428 207 A N 1.709 124.527 122.820 -0.003 0.000 1.986 207 A HA -0.076 4.235 4.320 -0.014 0.000 0.220 207 A C 1.964 179.550 177.584 0.003 0.000 1.171 207 A CA 2.734 54.770 52.037 -0.002 0.000 0.640 207 A CB -0.701 18.299 19.000 0.000 0.000 0.811 207 A HN 0.859 nan 8.150 nan 0.000 0.451 208 T N -0.489 114.071 114.554 0.009 0.000 2.962 208 T HA -0.065 4.277 4.350 -0.014 0.000 0.270 208 T C 1.170 175.874 174.700 0.007 0.000 1.088 208 T CA 1.452 63.558 62.100 0.011 0.000 1.127 208 T CB -0.509 68.370 68.868 0.018 0.000 0.883 208 T HN 0.692 nan 8.240 nan 0.000 0.493 209 N N 0.185 118.888 118.700 0.005 0.000 2.273 209 N HA 0.349 5.081 4.740 -0.014 0.000 0.231 209 N C -0.009 175.500 175.510 -0.002 0.000 1.134 209 N CA -0.154 52.897 53.050 0.002 0.000 0.856 209 N CB 0.066 38.553 38.487 0.001 0.000 1.068 209 N HN 0.171 nan 8.380 nan 0.000 0.510 210 M N 0.473 120.072 119.600 -0.002 0.000 2.653 210 M HA -0.304 4.168 4.480 -0.014 0.000 0.203 210 M C -0.472 175.824 176.300 -0.007 0.000 0.502 210 M CA 0.136 55.434 55.300 -0.004 0.000 0.601 210 M CB -1.202 31.396 32.600 -0.003 0.000 2.228 210 M HN 0.323 nan 8.290 nan 0.000 0.711 211 N N -0.712 117.982 118.700 -0.010 0.000 2.741 211 N HA -0.164 4.568 4.740 -0.014 0.000 0.251 211 N C 0.008 175.506 175.510 -0.020 0.000 1.112 211 N CA 1.527 54.567 53.050 -0.017 0.000 0.750 211 N CB -0.303 38.174 38.487 -0.017 0.000 1.119 211 N HN 0.589 nan 8.380 nan 0.000 0.561 212 E N 0.138 120.329 120.200 -0.015 0.000 2.359 212 E HA 0.334 4.676 4.350 -0.014 0.000 0.255 212 E C 0.124 176.710 176.600 -0.023 0.000 1.191 212 E CA -0.179 56.212 56.400 -0.015 0.000 0.952 212 E CB 0.400 30.095 29.700 -0.008 0.000 1.152 212 E HN 0.025 nan 8.360 nan 0.000 0.496 213 T N 0.911 115.451 114.554 -0.022 0.000 2.866 213 T HA -0.021 4.321 4.350 -0.014 0.000 0.293 213 T C 0.213 174.899 174.700 -0.025 0.000 1.005 213 T CA 0.350 62.431 62.100 -0.032 0.000 1.162 213 T CB 0.004 68.859 68.868 -0.022 0.000 0.968 213 T HN 0.389 nan 8.240 nan 0.000 0.530 214 S N 2.901 118.580 115.700 -0.035 0.000 2.563 214 S HA -0.010 4.452 4.470 -0.014 0.000 0.294 214 S C 1.447 176.056 174.600 0.015 0.000 1.279 214 S CA -0.253 57.953 58.200 0.010 0.000 1.069 214 S CB 0.161 63.392 63.200 0.051 0.000 0.828 214 S HN 0.818 nan 8.310 nan 0.000 0.497 215 S N 3.121 118.827 115.700 0.010 0.000 2.786 215 S HA 0.132 4.594 4.470 -0.014 0.000 0.223 215 S C 1.336 175.908 174.600 -0.048 0.000 0.956 215 S CA 0.266 58.454 58.200 -0.020 0.000 0.961 215 S CB -0.215 62.973 63.200 -0.019 0.000 0.784 215 S HN 0.907 nan 8.310 nan 0.000 0.519 216 R N 0.828 121.321 120.500 -0.012 0.000 2.476 216 R HA 0.468 4.800 4.340 -0.014 0.000 0.276 216 R C 0.751 176.976 176.300 -0.125 0.000 0.941 216 R CA 0.355 56.411 56.100 -0.073 0.000 1.088 216 R CB -0.665 29.614 30.300 -0.034 0.000 1.216 216 R HN 0.654 nan 8.270 nan 0.000 0.533 217 S N 0.434 116.102 115.700 -0.053 0.000 2.525 217 S HA 0.600 5.061 4.470 -0.014 0.000 0.290 217 S C -0.637 173.822 174.600 -0.236 0.000 1.152 217 S CA -0.695 57.479 58.200 -0.043 0.000 1.072 217 S CB 0.853 64.092 63.200 0.065 0.000 1.027 217 S HN 0.485 nan 8.310 nan 0.000 0.500 218 H N 0.878 119.999 119.070 0.085 0.000 2.472 218 H HA 0.708 5.256 4.556 -0.013 0.000 0.338 218 H C -0.341 175.033 175.328 0.078 0.000 1.133 218 H CA -0.558 55.535 56.048 0.074 0.000 1.216 218 H CB 1.849 31.647 29.762 0.061 0.000 1.497 218 H HN 0.918 nan 8.280 nan 0.000 0.500 219 A N 2.774 125.725 122.820 0.219 0.000 2.330 219 A HA 0.533 4.845 4.320 -0.014 0.000 0.313 219 A C -0.753 177.014 177.584 0.305 0.000 1.124 219 A CA -0.631 51.535 52.037 0.214 0.000 0.774 219 A CB 0.990 20.124 19.000 0.223 0.000 1.198 219 A HN 0.399 nan 8.150 nan 0.000 0.465 220 V N 2.804 122.909 119.914 0.318 0.000 2.407 220 V HA 0.385 4.497 4.120 -0.014 0.000 0.291 220 V C -1.060 175.283 176.094 0.415 0.000 1.018 220 V CA -0.257 62.223 62.300 0.301 0.000 0.842 220 V CB 1.068 32.992 31.823 0.167 0.000 0.996 220 V HN 0.787 nan 8.190 nan 0.000 0.426 221 F N 5.188 125.253 119.950 0.192 0.000 2.361 221 F HA 0.539 5.060 4.527 -0.011 0.000 0.364 221 F C 0.226 176.038 175.800 0.021 0.000 1.117 221 F CA -0.199 57.811 58.000 0.017 0.000 1.071 221 F CB 0.794 39.645 39.000 -0.249 0.000 1.188 221 F HN 0.511 nan 8.300 nan 0.000 0.464 222 N N 6.053 124.518 118.700 -0.392 0.000 2.361 222 N HA 0.625 5.357 4.740 -0.014 0.000 0.302 222 N C -1.342 173.944 175.510 -0.372 0.000 1.074 222 N CA -0.710 52.189 53.050 -0.251 0.000 0.850 222 N CB 1.919 40.338 38.487 -0.114 0.000 1.228 222 N HN 0.441 nan 8.380 nan 0.000 0.491 223 I N 2.652 123.124 120.570 -0.164 0.000 2.466 223 I HA 0.351 4.512 4.170 -0.014 0.000 0.289 223 I C -0.807 175.297 176.117 -0.023 0.000 1.026 223 I CA -0.703 60.533 61.300 -0.107 0.000 1.078 223 I CB 1.830 39.811 38.000 -0.032 0.000 1.249 223 I HN 0.347 nan 8.210 nan 0.000 0.429 224 I N 6.629 127.194 120.570 -0.009 0.000 2.307 224 I HA 0.184 4.346 4.170 -0.014 0.000 0.287 224 I C -0.528 175.649 176.117 0.099 0.000 1.054 224 I CA -0.334 60.981 61.300 0.025 0.000 1.218 224 I CB 0.573 38.570 38.000 -0.005 0.000 1.398 224 I HN 0.346 nan 8.210 nan 0.000 0.475 225 F N 6.493 126.384 119.950 -0.098 0.000 2.375 225 F HA 0.408 4.927 4.527 -0.012 0.000 0.362 225 F C 0.188 175.926 175.800 -0.103 0.000 1.129 225 F CA -0.619 57.299 58.000 -0.136 0.000 1.154 225 F CB 0.698 39.564 39.000 -0.224 0.000 1.205 225 F HN 0.266 nan 8.300 nan 0.000 0.513 226 T N 6.551 121.009 114.554 -0.161 0.000 2.771 226 T HA 0.369 4.711 4.350 -0.014 0.000 0.281 226 T C -0.466 174.032 174.700 -0.337 0.000 0.982 226 T CA -0.554 61.389 62.100 -0.261 0.000 0.978 226 T CB 1.110 69.924 68.868 -0.090 0.000 0.930 226 T HN 0.506 nan 8.240 nan 0.000 0.447 227 Q N 2.373 121.933 119.800 -0.399 0.000 2.322 227 Q HA 0.425 4.756 4.340 -0.014 0.000 0.265 227 Q C -0.614 175.266 176.000 -0.200 0.000 0.985 227 Q CA -0.753 54.887 55.803 -0.272 0.000 0.849 227 Q CB 2.151 30.723 28.738 -0.277 0.000 1.274 227 Q HN 0.417 nan 8.270 nan 0.000 0.449 228 K N 2.510 122.784 120.400 -0.211 0.000 2.394 228 K HA 0.417 4.729 4.320 -0.014 0.000 0.260 228 K C -0.759 175.758 176.600 -0.139 0.000 0.967 228 K CA -0.625 55.575 56.287 -0.145 0.000 0.855 228 K CB 2.092 34.525 32.500 -0.112 0.000 1.101 228 K HN 0.354 nan 8.250 nan 0.000 0.433 229 R N 3.070 123.519 120.500 -0.084 0.000 2.288 229 R HA 0.151 4.482 4.340 -0.014 0.000 0.326 229 R C -0.875 175.413 176.300 -0.021 0.000 0.959 229 R CA -0.465 55.601 56.100 -0.057 0.000 0.834 229 R CB 0.540 30.807 30.300 -0.056 0.000 1.157 229 R HN 0.624 nan 8.270 nan 0.000 0.470 230 H N 2.927 121.956 119.070 -0.070 0.000 2.499 230 H HA 0.351 4.898 4.556 -0.014 0.000 0.340 230 H C -1.385 173.921 175.328 -0.037 0.000 1.148 230 H CA -0.369 55.649 56.048 -0.051 0.000 1.215 230 H CB 1.909 31.641 29.762 -0.051 0.000 1.529 230 H HN 0.630 nan 8.280 nan 0.000 0.510 231 D N 2.591 122.359 120.400 -1.053 0.000 2.890 231 D HA 0.235 4.867 4.640 -0.014 0.000 0.233 231 D C -0.904 175.043 176.300 -0.589 0.000 1.306 231 D CA -0.433 53.209 54.000 -0.597 0.000 0.929 231 D CB 1.617 42.254 40.800 -0.271 0.000 1.512 231 D HN 0.735 nan 8.370 nan 0.000 0.568 232 A N 3.752 126.426 122.820 -0.244 0.000 2.496 232 A HA 0.402 4.713 4.320 -0.014 0.000 0.278 232 A C 0.820 178.366 177.584 -0.062 0.000 1.137 232 A CA 0.883 52.898 52.037 -0.036 0.000 0.805 232 A CB -0.078 18.966 19.000 0.074 0.000 1.077 232 A HN 0.700 nan 8.150 nan 0.000 0.513 233 E N 0.470 120.632 120.200 -0.063 0.000 2.713 233 E HA -0.053 4.289 4.350 -0.014 0.000 0.289 233 E C 0.779 177.358 176.600 -0.036 0.000 1.103 233 E CA 0.314 56.685 56.400 -0.049 0.000 2.118 233 E CB -0.127 29.533 29.700 -0.068 0.000 2.234 233 E HN 0.296 nan 8.360 nan 0.000 1.092 234 T N -0.094 114.430 114.554 -0.049 0.000 3.014 234 T HA 0.218 4.560 4.350 -0.014 0.000 0.250 234 T C 0.741 175.428 174.700 -0.022 0.000 1.060 234 T CA 0.496 62.578 62.100 -0.031 0.000 1.040 234 T CB -0.049 68.798 68.868 -0.036 0.000 0.971 234 T HN 0.403 nan 8.240 nan 0.000 0.497 235 N N 0.830 119.507 118.700 -0.039 0.000 2.967 235 N HA -0.121 4.611 4.740 -0.014 0.000 0.241 235 N C -0.287 175.234 175.510 0.018 0.000 0.983 235 N CA 0.289 53.345 53.050 0.010 0.000 0.918 235 N CB -0.893 37.632 38.487 0.063 0.000 1.109 235 N HN 0.451 nan 8.380 nan 0.000 0.567 236 I N 0.074 120.625 120.570 -0.031 0.000 2.395 236 I HA 0.323 4.485 4.170 -0.014 0.000 0.289 236 I C 0.420 176.520 176.117 -0.029 0.000 1.023 236 I CA 0.178 61.468 61.300 -0.016 0.000 1.350 236 I CB 0.963 38.947 38.000 -0.028 0.000 1.409 236 I HN -0.166 nan 8.210 nan 0.000 0.507 237 T N 5.665 120.228 114.554 0.015 0.000 2.767 237 T HA 0.370 4.712 4.350 -0.014 0.000 0.288 237 T C 0.669 175.355 174.700 -0.023 0.000 0.963 237 T CA -0.283 61.826 62.100 0.014 0.000 1.019 237 T CB 0.902 69.804 68.868 0.056 0.000 0.923 237 T HN 0.838 nan 8.240 nan 0.000 0.468 238 T N 1.507 116.035 114.554 -0.043 0.000 2.913 238 T HA 0.584 4.926 4.350 -0.014 0.000 0.287 238 T C -0.308 174.354 174.700 -0.063 0.000 1.008 238 T CA -0.924 61.145 62.100 -0.052 0.000 1.067 238 T CB 1.510 70.344 68.868 -0.056 0.000 0.996 238 T HN 0.578 nan 8.240 nan 0.000 0.513 239 E N 0.370 120.528 120.200 -0.070 0.000 2.256 239 E HA 0.411 4.753 4.350 -0.014 0.000 0.268 239 E C -1.260 175.277 176.600 -0.106 0.000 0.877 239 E CA -0.803 55.543 56.400 -0.090 0.000 0.757 239 E CB 1.402 31.055 29.700 -0.078 0.000 1.183 239 E HN 0.556 nan 8.360 nan 0.000 0.418 240 K N 2.755 123.069 120.400 -0.143 0.000 2.413 240 K HA 0.446 4.757 4.320 -0.014 0.000 0.257 240 K C -1.459 175.014 176.600 -0.211 0.000 0.946 240 K CA -0.733 55.456 56.287 -0.164 0.000 0.823 240 K CB 2.009 34.403 32.500 -0.177 0.000 1.109 240 K HN 0.217 nan 8.250 nan 0.000 0.427 241 V N 2.597 122.414 119.914 -0.161 0.000 2.378 241 V HA 0.313 4.425 4.120 -0.014 0.000 0.288 241 V C -0.580 175.450 176.094 -0.107 0.000 1.016 241 V CA -0.659 61.551 62.300 -0.150 0.000 0.840 241 V CB 1.679 33.443 31.823 -0.100 0.000 0.994 241 V HN 0.722 nan 8.190 nan 0.000 0.431 242 S N 4.265 119.905 115.700 -0.100 0.000 2.503 242 S HA 0.603 5.065 4.470 -0.014 0.000 0.301 242 S C -0.521 174.103 174.600 0.041 0.000 1.087 242 S CA -0.800 57.398 58.200 -0.004 0.000 1.042 242 S CB 1.808 65.030 63.200 0.037 0.000 1.043 242 S HN 0.718 nan 8.310 nan 0.000 0.489 243 K N 2.745 123.176 120.400 0.052 0.000 2.274 243 K HA 0.571 4.883 4.320 -0.014 0.000 0.262 243 K C -1.398 175.246 176.600 0.074 0.000 0.961 243 K CA -0.511 55.804 56.287 0.047 0.000 0.833 243 K CB 0.615 33.129 32.500 0.024 0.000 1.102 243 K HN 0.596 nan 8.250 nan 0.000 0.436 244 I N 2.787 123.400 120.570 0.072 0.000 2.378 244 I HA 0.215 4.377 4.170 -0.014 0.000 0.291 244 I C -0.574 175.598 176.117 0.092 0.000 0.992 244 I CA -0.703 60.655 61.300 0.097 0.000 1.154 244 I CB 2.066 40.128 38.000 0.103 0.000 1.315 244 I HN 0.491 nan 8.210 nan 0.000 0.448 245 S N 7.329 123.099 115.700 0.117 0.000 2.498 245 S HA 0.656 5.118 4.470 -0.014 0.000 0.317 245 S C -0.488 174.219 174.600 0.178 0.000 1.090 245 S CA -0.584 57.693 58.200 0.129 0.000 1.089 245 S CB 1.238 64.504 63.200 0.109 0.000 0.997 245 S HN 0.357 nan 8.310 nan 0.000 0.470 246 L N 3.443 124.797 121.223 0.219 0.000 2.356 246 L HA 0.716 5.048 4.340 -0.014 0.000 0.277 246 L C -0.964 176.053 176.870 0.247 0.000 0.996 246 L CA -0.822 54.154 54.840 0.226 0.000 0.822 246 L CB 1.679 43.873 42.059 0.226 0.000 1.256 246 L HN 0.314 nan 8.230 nan 0.000 0.413 247 V N 1.132 121.196 119.914 0.250 0.000 2.656 247 V HA 0.406 4.518 4.120 -0.014 0.000 0.307 247 V C -1.098 175.153 176.094 0.262 0.000 1.051 247 V CA -0.522 61.937 62.300 0.266 0.000 0.893 247 V CB 2.345 34.330 31.823 0.270 0.000 0.999 247 V HN 0.664 nan 8.190 nan 0.000 0.426 248 D N 3.861 124.407 120.400 0.243 0.000 2.462 248 D HA 0.525 5.157 4.640 -0.014 0.000 0.245 248 D C -0.618 175.814 176.300 0.220 0.000 1.122 248 D CA -0.197 53.925 54.000 0.204 0.000 0.864 248 D CB 1.016 41.916 40.800 0.168 0.000 1.098 248 D HN 0.398 nan 8.370 nan 0.000 0.541 249 L N 2.022 123.387 121.223 0.236 0.000 2.421 249 L HA 0.678 5.010 4.340 -0.014 0.000 0.263 249 L C 1.144 178.082 176.870 0.113 0.000 1.122 249 L CA -1.152 53.872 54.840 0.306 0.000 0.804 249 L CB 1.159 43.402 42.059 0.307 0.000 1.150 249 L HN 0.419 nan 8.230 nan 0.000 0.457 250 A N 0.985 123.783 122.820 -0.036 0.000 2.429 250 A HA 0.424 4.735 4.320 -0.014 0.000 0.242 250 A C 0.630 178.144 177.584 -0.116 0.000 1.088 250 A CA 0.154 52.053 52.037 -0.231 0.000 0.784 250 A CB -0.119 18.555 19.000 -0.543 0.000 1.038 250 A HN 0.818 nan 8.150 nan 0.000 0.501 251 G N -0.037 108.693 108.800 -0.117 0.000 2.313 251 G HA2 0.332 4.284 3.960 -0.014 0.000 0.250 251 G HA3 0.332 4.284 3.960 -0.014 0.000 0.250 251 G C 1.090 175.899 174.900 -0.151 0.000 1.281 251 G CA 0.422 45.446 45.100 -0.127 0.000 0.917 251 G HN 1.443 nan 8.290 nan 0.000 0.501 252 S N 1.076 116.617 115.700 -0.265 0.000 2.469 252 S HA -0.025 4.437 4.470 -0.014 0.000 0.238 252 S C 0.883 175.421 174.600 -0.103 0.000 0.998 252 S CA 1.304 59.341 58.200 -0.273 0.000 0.957 252 S CB 0.237 63.117 63.200 -0.534 0.000 0.764 252 S HN 0.517 nan 8.310 nan 0.000 0.514 253 E N 0.053 120.206 120.200 -0.078 0.000 3.706 253 E HA 0.316 4.658 4.350 -0.014 0.000 0.253 253 E C -0.059 176.527 176.600 -0.022 0.000 1.109 253 E CA 0.155 56.539 56.400 -0.027 0.000 1.337 253 E CB 0.630 30.333 29.700 0.004 0.000 1.235 253 E HN 0.583 nan 8.360 nan 0.000 0.391 270 N N 0.261 118.945 118.700 -0.026 0.000 2.277 270 N HA 0.631 5.363 4.740 -0.014 0.000 0.286 270 N C 1.156 176.628 175.510 -0.063 0.000 1.140 270 N CA -0.817 52.211 53.050 -0.037 0.000 0.799 270 N CB 1.001 39.477 38.487 -0.017 0.000 1.596 270 N HN 0.029 nan 8.380 nan 0.000 0.473 271 I N 0.998 121.516 120.570 -0.086 0.000 2.118 271 I HA -0.197 3.965 4.170 -0.014 0.000 0.241 271 I C 0.974 177.046 176.117 -0.075 0.000 1.070 271 I CA 1.501 62.727 61.300 -0.124 0.000 1.327 271 I CB -1.004 36.932 38.000 -0.106 0.000 1.034 271 I HN 0.602 nan 8.210 nan 0.000 0.405 272 N N 0.530 119.210 118.700 -0.032 0.000 2.238 272 N HA 0.024 4.756 4.740 -0.014 0.000 0.222 272 N C 1.521 177.042 175.510 0.018 0.000 1.133 272 N CA -0.018 53.033 53.050 0.001 0.000 0.854 272 N CB 0.860 39.346 38.487 -0.002 0.000 1.041 272 N HN 0.438 nan 8.380 nan 0.000 0.510 273 K N 0.917 121.324 120.400 0.012 0.000 1.991 273 K HA -0.057 4.254 4.320 -0.014 0.000 0.212 273 K C 1.732 178.340 176.600 0.013 0.000 1.049 273 K CA 1.447 57.741 56.287 0.012 0.000 0.932 273 K CB 0.131 32.637 32.500 0.009 0.000 0.717 273 K HN -0.106 nan 8.250 nan 0.000 0.441 274 S N 1.157 116.871 115.700 0.023 0.000 2.374 274 S HA -0.144 4.318 4.470 -0.014 0.000 0.227 274 S C 1.735 176.309 174.600 -0.043 0.000 1.037 274 S CA 1.123 59.304 58.200 -0.031 0.000 1.024 274 S CB -0.230 62.904 63.200 -0.110 0.000 0.861 274 S HN 0.299 nan 8.310 nan 0.000 0.456 275 L N 0.946 122.191 121.223 0.037 0.000 2.072 275 L HA -0.082 4.250 4.340 -0.014 0.000 0.205 275 L C 2.397 179.268 176.870 0.001 0.000 1.079 275 L CA 1.532 56.400 54.840 0.045 0.000 0.752 275 L CB -1.337 40.780 42.059 0.097 0.000 0.906 275 L HN 0.332 nan 8.230 nan 0.000 0.436 276 T N -0.754 113.802 114.554 0.003 0.000 2.777 276 T HA -0.149 4.192 4.350 -0.014 0.000 0.266 276 T C 1.761 176.455 174.700 -0.010 0.000 1.040 276 T CA 1.888 63.988 62.100 0.000 0.000 1.141 276 T CB -0.085 68.792 68.868 0.015 0.000 0.868 276 T HN 0.369 nan 8.240 nan 0.000 0.444 277 T N 2.441 116.984 114.554 -0.018 0.000 2.746 277 T HA -0.043 4.299 4.350 -0.014 0.000 0.267 277 T C 1.871 176.541 174.700 -0.050 0.000 1.039 277 T CA 0.818 62.898 62.100 -0.035 0.000 1.142 277 T CB -0.445 68.403 68.868 -0.033 0.000 0.866 277 T HN 0.133 nan 8.240 nan 0.000 0.444 278 L N 1.582 122.770 121.223 -0.058 0.000 2.042 278 L HA 0.058 4.390 4.340 -0.014 0.000 0.210 278 L C 2.540 179.366 176.870 -0.073 0.000 1.076 278 L CA 2.054 56.846 54.840 -0.080 0.000 0.749 278 L CB -1.195 40.804 42.059 -0.099 0.000 0.893 278 L HN 0.277 nan 8.230 nan 0.000 0.432 279 G N -0.757 107.988 108.800 -0.093 0.000 2.446 279 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.217 279 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.217 279 G C 1.705 176.693 174.900 0.147 0.000 1.168 279 G CA 0.957 46.015 45.100 -0.069 0.000 0.771 279 G HN 0.414 nan 8.290 nan 0.000 0.551 280 K N -0.172 120.262 120.400 0.058 0.000 2.026 280 K HA -0.030 4.282 4.320 -0.014 0.000 0.208 280 K C 2.612 179.189 176.600 -0.037 0.000 1.048 280 K CA 1.177 57.477 56.287 0.023 0.000 0.929 280 K CB -0.381 32.103 32.500 -0.028 0.000 0.713 280 K HN 0.215 nan 8.250 nan 0.000 0.439 281 V N 1.810 121.672 119.914 -0.086 0.000 2.490 281 V HA -0.243 3.869 4.120 -0.014 0.000 0.250 281 V C 2.145 178.206 176.094 -0.055 0.000 1.061 281 V CA 1.556 63.769 62.300 -0.146 0.000 1.064 281 V CB -0.396 31.346 31.823 -0.135 0.000 0.670 281 V HN 0.292 nan 8.190 nan 0.000 0.461 282 I N -0.530 120.048 120.570 0.014 0.000 2.233 282 I HA -0.167 3.995 4.170 -0.014 0.000 0.243 282 I C 2.587 178.744 176.117 0.065 0.000 1.093 282 I CA 1.325 62.664 61.300 0.065 0.000 1.380 282 I CB -0.342 37.728 38.000 0.117 0.000 1.067 282 I HN 0.251 nan 8.210 nan 0.000 0.413 283 S N 0.938 116.688 115.700 0.083 0.000 2.353 283 S HA -0.210 4.252 4.470 -0.014 0.000 0.222 283 S C 2.279 176.883 174.600 0.006 0.000 1.035 283 S CA 1.490 59.714 58.200 0.039 0.000 1.025 283 S CB -0.463 62.765 63.200 0.046 0.000 0.902 283 S HN 0.534 nan 8.310 nan 0.000 0.440 284 A N 1.581 124.390 122.820 -0.018 0.000 1.873 284 A HA -0.123 4.188 4.320 -0.014 0.000 0.218 284 A C 2.163 179.729 177.584 -0.031 0.000 1.193 284 A CA 1.578 53.588 52.037 -0.044 0.000 0.629 284 A CB -0.972 17.956 19.000 -0.120 0.000 0.826 284 A HN 0.463 nan 8.150 nan 0.000 0.447 285 L N -1.018 120.188 121.223 -0.028 0.000 2.083 285 L HA -0.203 4.129 4.340 -0.014 0.000 0.209 285 L C 3.064 179.946 176.870 0.021 0.000 1.083 285 L CA 1.041 55.884 54.840 0.005 0.000 0.752 285 L CB -0.521 41.558 42.059 0.033 0.000 0.899 285 L HN 0.470 nan 8.230 nan 0.000 0.433 286 A N -0.561 122.272 122.820 0.022 0.000 1.969 286 A HA -0.199 4.112 4.320 -0.014 0.000 0.218 286 A C 2.209 179.800 177.584 0.011 0.000 1.169 286 A CA 1.453 53.503 52.037 0.022 0.000 0.635 286 A CB -0.302 18.712 19.000 0.023 0.000 0.810 286 A HN 0.411 nan 8.150 nan 0.000 0.445 287 E N -0.853 119.350 120.200 0.006 0.000 2.028 287 E HA -0.150 4.192 4.350 -0.014 0.000 0.190 287 E C 2.043 178.648 176.600 0.008 0.000 0.984 287 E CA 1.112 57.514 56.400 0.003 0.000 0.800 287 E CB -0.224 29.477 29.700 0.002 0.000 0.758 287 E HN 0.669 nan 8.360 nan 0.000 0.448 288 M N 1.386 120.991 119.600 0.010 0.000 2.331 288 M HA -0.149 4.323 4.480 -0.014 0.000 0.260 288 M C -0.025 176.286 176.300 0.017 0.000 1.072 288 M CA 1.323 56.632 55.300 0.015 0.000 1.065 288 M CB -0.129 32.481 32.600 0.016 0.000 1.392 288 M HN -0.011 nan 8.290 nan 0.000 0.427 304 I N 2.185 122.397 120.570 -0.596 0.000 2.378 304 I HA 0.326 4.487 4.170 -0.014 0.000 0.291 304 I C -2.342 173.092 176.117 -1.139 0.000 0.992 304 I CA -2.109 58.669 61.300 -0.869 0.000 1.154 304 I CB 1.243 38.702 38.000 -0.903 0.000 1.315 304 I HN 0.357 nan 8.210 nan 0.000 0.448 305 P HA 0.142 nan 4.420 nan 0.000 0.226 305 P C 0.364 177.438 177.300 -0.377 0.000 1.783 305 P CA -0.098 62.592 63.100 -0.683 0.000 0.980 305 P CB -0.185 31.227 31.700 -0.480 0.000 1.967 306 Y N 1.125 121.288 120.300 -0.229 0.000 2.114 306 Y HA -0.114 4.427 4.550 -0.014 0.000 0.284 306 Y C 2.367 178.195 175.900 -0.119 0.000 1.143 306 Y CA 1.350 59.377 58.100 -0.121 0.000 1.135 306 Y CB -0.678 37.742 38.460 -0.068 0.000 0.980 306 Y HN 0.094 nan 8.280 nan 0.000 0.499 307 R N 0.497 120.949 120.500 -0.080 0.000 2.357 307 R HA -0.112 4.220 4.340 -0.014 0.000 0.202 307 R C 0.768 176.960 176.300 -0.180 0.000 1.047 307 R CA 0.722 56.628 56.100 -0.323 0.000 1.034 307 R CB -0.314 29.652 30.300 -0.557 0.000 0.875 307 R HN 0.349 nan 8.270 nan 0.000 0.473 308 D N 0.531 120.875 120.400 -0.093 0.000 2.348 308 D HA -0.042 4.590 4.640 -0.014 0.000 0.216 308 D C 0.263 176.559 176.300 -0.008 0.000 0.970 308 D CA 0.701 54.667 54.000 -0.056 0.000 0.889 308 D CB 0.293 41.055 40.800 -0.062 0.000 0.912 308 D HN 0.188 nan 8.370 nan 0.000 0.524 309 S N -2.476 113.245 115.700 0.036 0.000 2.550 309 S HA 0.282 4.744 4.470 -0.014 0.000 0.270 309 S C 0.672 175.377 174.600 0.176 0.000 1.145 309 S CA -0.819 57.426 58.200 0.075 0.000 0.852 309 S CB 1.630 64.847 63.200 0.028 0.000 1.119 309 S HN -0.212 nan 8.310 nan 0.000 0.465 310 V N 1.522 121.537 119.914 0.169 0.000 2.515 310 V HA -0.088 4.024 4.120 -0.014 0.000 0.250 310 V C 2.256 178.403 176.094 0.089 0.000 1.058 310 V CA 1.962 64.375 62.300 0.188 0.000 1.064 310 V CB -0.859 31.019 31.823 0.092 0.000 0.675 310 V HN 0.815 nan 8.190 nan 0.000 0.461 311 L N 1.053 122.281 121.223 0.008 0.000 1.976 311 L HA -0.161 4.171 4.340 -0.014 0.000 0.209 311 L C 2.807 179.668 176.870 -0.016 0.000 1.071 311 L CA 2.933 57.726 54.840 -0.078 0.000 0.746 311 L CB -1.147 40.759 42.059 -0.255 0.000 0.890 311 L HN 0.568 nan 8.230 nan 0.000 0.432 312 T N -3.886 110.686 114.554 0.030 0.000 2.929 312 T HA -0.235 4.107 4.350 -0.014 0.000 0.271 312 T C 1.698 176.531 174.700 0.223 0.000 1.085 312 T CA 1.002 63.165 62.100 0.106 0.000 1.125 312 T CB -0.937 68.000 68.868 0.115 0.000 0.874 312 T HN 0.576 nan 8.240 nan 0.000 0.494 313 W N 2.013 123.314 121.300 0.001 0.000 2.378 313 W HA 0.218 4.870 4.660 -0.014 0.000 0.313 313 W C 1.814 178.300 176.519 -0.055 0.000 1.197 313 W CA 0.034 57.373 57.345 -0.010 0.000 1.304 313 W CB -0.983 28.472 29.460 -0.007 0.000 1.148 313 W HN 0.253 nan 8.180 nan 0.000 0.494 314 L N 0.319 121.542 121.223 0.001 0.000 2.083 314 L HA -0.179 4.153 4.340 -0.014 0.000 0.209 314 L C 2.102 178.933 176.870 -0.064 0.000 1.083 314 L CA 1.009 55.763 54.840 -0.142 0.000 0.752 314 L CB -0.734 41.237 42.059 -0.147 0.000 0.899 314 L HN -0.111 nan 8.230 nan 0.000 0.433 315 L N -0.683 120.519 121.223 -0.035 0.000 2.653 315 L HA 0.049 4.381 4.340 -0.014 0.000 0.232 315 L C 2.195 179.017 176.870 -0.081 0.000 1.169 315 L CA -0.108 54.705 54.840 -0.046 0.000 0.951 315 L CB -0.394 41.628 42.059 -0.063 0.000 1.181 315 L HN 0.233 nan 8.230 nan 0.000 0.460 316 R N 1.042 121.456 120.500 -0.143 0.000 2.115 316 R HA -0.214 4.117 4.340 -0.014 0.000 0.239 316 R C 1.894 177.975 176.300 -0.364 0.000 1.133 316 R CA 1.752 57.573 56.100 -0.464 0.000 0.935 316 R CB 0.036 30.041 30.300 -0.490 0.000 0.853 316 R HN 0.268 nan 8.270 nan 0.000 0.433 317 E N 0.095 120.184 120.200 -0.185 0.000 2.409 317 E HA -0.128 4.214 4.350 -0.014 0.000 0.198 317 E C 0.968 177.548 176.600 -0.034 0.000 1.024 317 E CA 0.924 57.267 56.400 -0.096 0.000 0.861 317 E CB -0.094 29.578 29.700 -0.046 0.000 0.788 317 E HN 0.522 nan 8.360 nan 0.000 0.521 318 N N -0.609 118.077 118.700 -0.023 0.000 2.373 318 N HA 0.074 4.806 4.740 -0.014 0.000 0.181 318 N C 0.111 175.659 175.510 0.063 0.000 1.082 318 N CA 0.082 53.153 53.050 0.036 0.000 0.885 318 N CB 0.542 39.061 38.487 0.053 0.000 0.977 318 N HN -0.047 nan 8.380 nan 0.000 0.462 319 L N 0.098 121.345 121.223 0.041 0.000 2.506 319 L HA 0.478 4.810 4.340 -0.014 0.000 0.247 319 L C 0.689 177.649 176.870 0.149 0.000 1.141 319 L CA -0.496 54.408 54.840 0.108 0.000 0.973 319 L CB 0.881 43.020 42.059 0.133 0.000 1.319 319 L HN 0.185 nan 8.230 nan 0.000 0.455 320 G N 0.448 109.313 108.800 0.108 0.000 2.352 320 G HA2 -0.204 3.748 3.960 -0.014 0.000 0.204 320 G HA3 -0.204 3.748 3.960 -0.014 0.000 0.204 320 G C 0.560 175.501 174.900 0.068 0.000 1.004 320 G CA -0.299 44.870 45.100 0.116 0.000 0.648 320 G HN 0.680 nan 8.290 nan 0.000 0.491 321 G N 0.107 108.922 108.800 0.025 0.000 2.494 321 G HA2 0.398 4.350 3.960 -0.014 0.000 0.270 321 G HA3 0.398 4.350 3.960 -0.014 0.000 0.270 321 G C 0.107 175.019 174.900 0.020 0.000 1.423 321 G CA 0.331 45.434 45.100 0.005 0.000 1.055 321 G HN 0.565 nan 8.290 nan 0.000 0.536 322 N N 0.047 118.759 118.700 0.020 0.000 2.549 322 N HA 0.296 5.028 4.740 -0.014 0.000 0.267 322 N C -0.495 175.042 175.510 0.045 0.000 1.182 322 N CA 0.322 53.394 53.050 0.037 0.000 1.019 322 N CB -0.113 38.399 38.487 0.042 0.000 1.380 322 N HN 0.622 nan 8.380 nan 0.000 0.505 323 S N 2.576 118.296 115.700 0.035 0.000 2.580 323 S HA 0.360 4.822 4.470 -0.014 0.000 0.281 323 S C -1.364 173.230 174.600 -0.011 0.000 1.129 323 S CA -1.050 57.172 58.200 0.036 0.000 0.862 323 S CB 0.679 63.910 63.200 0.051 0.000 1.090 323 S HN 0.447 nan 8.310 nan 0.000 0.451 324 R N 2.240 122.711 120.500 -0.049 0.000 2.297 324 R HA 0.655 4.987 4.340 -0.014 0.000 0.308 324 R C -0.517 175.796 176.300 0.021 0.000 1.029 324 R CA -0.537 55.501 56.100 -0.103 0.000 0.929 324 R CB 1.399 31.535 30.300 -0.274 0.000 1.046 324 R HN 0.665 nan 8.270 nan 0.000 0.461 325 T N 0.645 115.226 114.554 0.044 0.000 2.896 325 T HA 0.709 5.051 4.350 -0.014 0.000 0.297 325 T C -1.113 173.634 174.700 0.077 0.000 1.108 325 T CA -0.676 61.486 62.100 0.102 0.000 1.004 325 T CB 2.123 71.087 68.868 0.160 0.000 1.159 325 T HN 0.715 nan 8.240 nan 0.000 0.499 326 A N 2.070 124.918 122.820 0.047 0.000 2.572 326 A HA 0.890 5.202 4.320 -0.014 0.000 0.295 326 A C -1.245 176.148 177.584 -0.318 0.000 1.072 326 A CA -0.783 51.222 52.037 -0.053 0.000 0.691 326 A CB 1.891 20.886 19.000 -0.008 0.000 1.291 326 A HN 0.838 nan 8.150 nan 0.000 0.404 327 M N 1.753 121.115 119.600 -0.397 0.000 2.465 327 M HA 0.706 5.178 4.480 -0.014 0.000 0.316 327 M C -2.029 174.060 176.300 -0.352 0.000 1.121 327 M CA -0.655 54.190 55.300 -0.758 0.000 0.934 327 M CB 1.992 34.200 32.600 -0.653 0.000 1.692 327 M HN 0.439 nan 8.290 nan 0.000 0.444 328 V N 3.729 123.468 119.914 -0.292 0.000 2.443 328 V HA 0.690 4.802 4.120 -0.014 0.000 0.293 328 V C -0.432 175.627 176.094 -0.058 0.000 1.021 328 V CA -0.771 61.464 62.300 -0.109 0.000 0.848 328 V CB 1.329 33.133 31.823 -0.032 0.000 0.998 328 V HN 0.926 nan 8.190 nan 0.000 0.424 329 A N 4.064 126.842 122.820 -0.071 0.000 2.260 329 A HA 0.877 5.189 4.320 -0.014 0.000 0.314 329 A C 0.361 177.945 177.584 -0.001 0.000 1.257 329 A CA -0.196 51.847 52.037 0.010 0.000 0.871 329 A CB 0.916 19.890 19.000 -0.045 0.000 1.166 329 A HN 1.269 nan 8.150 nan 0.000 0.522 330 A N 3.023 125.866 122.820 0.039 0.000 2.363 330 A HA 0.670 4.981 4.320 -0.014 0.000 0.270 330 A C -0.330 177.258 177.584 0.007 0.000 1.121 330 A CA -0.186 51.863 52.037 0.020 0.000 0.800 330 A CB 0.036 19.052 19.000 0.026 0.000 1.052 330 A HN 0.853 nan 8.150 nan 0.000 0.493 331 L N 1.875 123.096 121.223 -0.003 0.000 2.386 331 L HA 0.514 4.845 4.340 -0.014 0.000 0.271 331 L C 0.430 177.299 176.870 -0.002 0.000 0.993 331 L CA -0.610 54.226 54.840 -0.006 0.000 0.819 331 L CB 2.110 44.160 42.059 -0.015 0.000 1.294 331 L HN 0.696 nan 8.230 nan 0.000 0.414 332 S N 2.867 118.574 115.700 0.012 0.000 2.586 332 S HA 0.451 4.913 4.470 -0.014 0.000 0.274 332 S C -1.720 172.897 174.600 0.028 0.000 1.281 332 S CA -1.143 57.076 58.200 0.031 0.000 1.035 332 S CB 1.148 64.383 63.200 0.058 0.000 0.962 332 S HN 0.566 nan 8.310 nan 0.000 0.512 333 P HA 0.254 nan 4.420 nan 0.000 0.261 333 P C 0.026 177.390 177.300 0.107 0.000 1.268 333 P CA -0.015 63.044 63.100 -0.069 0.000 0.833 333 P CB 0.031 31.481 31.700 -0.417 0.000 1.231 334 A N 1.682 124.646 122.820 0.241 0.000 2.371 334 A HA 0.178 4.490 4.320 -0.014 0.000 0.257 334 A C 1.192 178.910 177.584 0.224 0.000 1.089 334 A CA -0.062 52.177 52.037 0.336 0.000 0.794 334 A CB 0.179 19.358 19.000 0.299 0.000 1.029 334 A HN 0.031 nan 8.150 nan 0.000 0.488 335 D N 1.886 122.410 120.400 0.206 0.000 2.144 335 D HA -0.264 4.368 4.640 -0.014 0.000 0.199 335 D C 1.442 177.835 176.300 0.155 0.000 0.984 335 D CA 1.796 55.896 54.000 0.167 0.000 0.834 335 D CB -0.788 40.081 40.800 0.115 0.000 0.955 335 D HN 0.688 nan 8.370 nan 0.000 0.465 336 I N -2.619 118.024 120.570 0.122 0.000 2.850 336 I HA -0.044 4.118 4.170 -0.014 0.000 0.266 336 I C 0.550 176.739 176.117 0.120 0.000 1.257 336 I CA 0.972 62.333 61.300 0.102 0.000 1.465 336 I CB -0.379 37.663 38.000 0.069 0.000 1.091 336 I HN -0.185 nan 8.210 nan 0.000 0.467 337 N N -0.070 118.714 118.700 0.140 0.000 2.275 337 N HA 0.050 4.781 4.740 -0.014 0.000 0.236 337 N C 0.952 176.539 175.510 0.129 0.000 1.154 337 N CA -0.187 52.933 53.050 0.117 0.000 0.866 337 N CB 0.035 38.575 38.487 0.088 0.000 1.093 337 N HN 0.474 nan 8.380 nan 0.000 0.515 338 Y N 2.394 122.734 120.300 0.066 0.000 2.014 338 Y HA -0.335 4.206 4.550 -0.014 0.000 0.272 338 Y C 1.637 177.580 175.900 0.071 0.000 1.164 338 Y CA 2.069 60.211 58.100 0.069 0.000 1.114 338 Y CB -0.001 38.499 38.460 0.067 0.000 0.961 338 Y HN 0.022 nan 8.280 nan 0.000 0.489 339 D N -0.007 120.455 120.400 0.104 0.000 2.116 339 D HA -0.197 4.435 4.640 -0.014 0.000 0.193 339 D C 2.027 178.305 176.300 -0.037 0.000 0.998 339 D CA 1.762 55.772 54.000 0.017 0.000 0.836 339 D CB -0.332 40.547 40.800 0.133 0.000 0.951 339 D HN 0.476 nan 8.370 nan 0.000 0.449 340 E N 0.023 120.229 120.200 0.009 0.000 2.150 340 E HA -0.072 4.270 4.350 -0.014 0.000 0.193 340 E C 2.164 178.762 176.600 -0.003 0.000 0.985 340 E CA 0.744 57.155 56.400 0.019 0.000 0.814 340 E CB -0.387 29.330 29.700 0.028 0.000 0.752 340 E HN 0.296 nan 8.360 nan 0.000 0.466 341 T N 1.575 116.099 114.554 -0.051 0.000 2.896 341 T HA -0.086 4.256 4.350 -0.014 0.000 0.263 341 T C 1.880 176.499 174.700 -0.135 0.000 1.050 341 T CA 0.609 62.668 62.100 -0.069 0.000 1.140 341 T CB -0.191 68.643 68.868 -0.056 0.000 0.877 341 T HN 0.041 nan 8.240 nan 0.000 0.457 342 L N 1.517 122.586 121.223 -0.256 0.000 2.046 342 L HA 0.002 4.333 4.340 -0.014 0.000 0.208 342 L C 2.561 179.373 176.870 -0.096 0.000 1.077 342 L CA 1.827 56.514 54.840 -0.254 0.000 0.747 342 L CB -1.022 40.790 42.059 -0.412 0.000 0.896 342 L HN 0.215 nan 8.230 nan 0.000 0.432 343 S N -1.855 113.834 115.700 -0.017 0.000 2.399 343 S HA -0.189 4.273 4.470 -0.014 0.000 0.231 343 S C 1.873 176.607 174.600 0.224 0.000 1.022 343 S CA 1.838 60.111 58.200 0.123 0.000 0.983 343 S CB -0.449 62.859 63.200 0.181 0.000 0.803 343 S HN 0.656 nan 8.310 nan 0.000 0.480 344 T N 2.389 117.038 114.554 0.157 0.000 2.857 344 T HA 0.139 4.481 4.350 -0.014 0.000 0.266 344 T C 1.702 176.444 174.700 0.070 0.000 1.048 344 T CA 1.160 63.399 62.100 0.232 0.000 1.139 344 T CB -0.291 68.684 68.868 0.177 0.000 0.874 344 T HN 0.311 nan 8.240 nan 0.000 0.455 345 L N 0.394 121.549 121.223 -0.113 0.000 2.046 345 L HA -0.082 4.250 4.340 -0.014 0.000 0.208 345 L C 2.890 179.632 176.870 -0.213 0.000 1.077 345 L CA 1.398 56.037 54.840 -0.334 0.000 0.747 345 L CB -0.412 41.143 42.059 -0.841 0.000 0.896 345 L HN 0.150 nan 8.230 nan 0.000 0.432 346 R N -1.066 119.379 120.500 -0.090 0.000 2.073 346 R HA -0.184 4.147 4.340 -0.014 0.000 0.234 346 R C 2.280 178.584 176.300 0.008 0.000 1.134 346 R CA 1.733 57.871 56.100 0.063 0.000 0.952 346 R CB -0.504 29.806 30.300 0.018 0.000 0.850 346 R HN 0.265 nan 8.270 nan 0.000 0.433 347 Y N 0.160 120.468 120.300 0.013 0.000 2.421 347 Y HA -0.164 4.378 4.550 -0.014 0.000 0.292 347 Y C 2.357 178.222 175.900 -0.059 0.000 1.136 347 Y CA 0.969 59.036 58.100 -0.055 0.000 1.255 347 Y CB -0.038 38.312 38.460 -0.184 0.000 0.991 347 Y HN 0.183 nan 8.280 nan 0.000 0.552 348 A N -0.403 122.494 122.820 0.128 0.000 1.930 348 A HA -0.173 4.138 4.320 -0.014 0.000 0.215 348 A C 1.819 179.597 177.584 0.324 0.000 1.176 348 A CA 1.675 53.792 52.037 0.133 0.000 0.632 348 A CB -0.633 18.353 19.000 -0.024 0.000 0.819 348 A HN 0.417 nan 8.150 nan 0.000 0.445 349 D N -0.458 120.160 120.400 0.363 0.000 2.117 349 D HA -0.151 4.481 4.640 -0.014 0.000 0.197 349 D C 2.139 178.523 176.300 0.140 0.000 0.987 349 D CA 1.356 55.517 54.000 0.269 0.000 0.829 349 D CB -0.113 40.860 40.800 0.289 0.000 0.961 349 D HN 0.411 nan 8.370 nan 0.000 0.460 350 R N -0.053 120.508 120.500 0.102 0.000 2.070 350 R HA -0.032 4.300 4.340 -0.014 0.000 0.232 350 R C 2.449 178.798 176.300 0.083 0.000 1.138 350 R CA 1.343 57.478 56.100 0.057 0.000 0.936 350 R CB -0.510 29.803 30.300 0.022 0.000 0.839 350 R HN 0.175 nan 8.270 nan 0.000 0.429 351 A N 1.414 124.303 122.820 0.114 0.000 1.986 351 A HA -0.244 4.068 4.320 -0.014 0.000 0.220 351 A C 2.009 179.658 177.584 0.108 0.000 1.171 351 A CA 1.553 53.664 52.037 0.124 0.000 0.640 351 A CB -0.481 18.605 19.000 0.144 0.000 0.811 351 A HN 0.240 nan 8.150 nan 0.000 0.451 352 K N -0.651 119.818 120.400 0.115 0.000 2.281 352 K HA -0.185 4.127 4.320 -0.014 0.000 0.203 352 K C 1.849 178.482 176.600 0.054 0.000 1.046 352 K CA 1.631 57.975 56.287 0.095 0.000 0.938 352 K CB -0.108 32.458 32.500 0.110 0.000 0.737 352 K HN 0.687 nan 8.250 nan 0.000 0.458 353 Q N 0.036 119.866 119.800 0.049 0.000 2.424 353 Q HA 0.145 4.477 4.340 -0.014 0.000 0.204 353 Q C 0.201 176.223 176.000 0.036 0.000 0.933 353 Q CA 0.037 55.858 55.803 0.030 0.000 0.929 353 Q CB 0.380 29.130 28.738 0.021 0.000 1.037 353 Q HN 0.257 nan 8.270 nan 0.000 0.511 354 I N 1.333 121.935 120.570 0.053 0.000 2.754 354 I HA 0.057 4.219 4.170 -0.014 0.000 0.285 354 I C 0.319 176.465 176.117 0.048 0.000 1.166 354 I CA 0.200 61.535 61.300 0.058 0.000 1.417 354 I CB 0.540 38.590 38.000 0.084 0.000 1.382 354 I HN 0.017 nan 8.210 nan 0.000 0.588 355 R N 4.801 125.327 120.500 0.043 0.000 2.514 355 R HA 0.381 4.712 4.340 -0.014 0.000 0.296 355 R C -1.079 175.242 176.300 0.035 0.000 1.012 355 R CA -0.693 55.425 56.100 0.030 0.000 0.897 355 R CB 1.614 31.927 30.300 0.021 0.000 1.184 355 R HN 0.696 nan 8.270 nan 0.000 0.440 356 N N 0.128 118.843 118.700 0.026 0.000 2.495 356 N HA 0.194 4.926 4.740 -0.014 0.000 0.280 356 N C -0.575 174.945 175.510 0.016 0.000 1.168 356 N CA -0.358 52.708 53.050 0.028 0.000 0.978 356 N CB 1.414 39.914 38.487 0.022 0.000 1.191 356 N HN 0.398 nan 8.380 nan 0.000 0.497 357 T N -0.957 113.612 114.554 0.025 0.000 3.016 357 T HA 0.427 4.769 4.350 -0.014 0.000 0.335 357 T C 0.072 174.789 174.700 0.029 0.000 1.176 357 T CA -0.702 61.413 62.100 0.025 0.000 0.987 357 T CB -0.328 68.559 68.868 0.033 0.000 1.073 357 T HN 0.047 nan 8.240 nan 0.000 0.547 358 V N 0.000 119.928 119.914 0.024 0.000 2.409 358 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 358 V CA 0.000 62.334 62.300 0.056 0.000 1.235 358 V CB 0.000 31.832 31.823 0.015 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556