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 1ob1_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPAI MSAFLGERVT MTcTATSLSS SYLHWYQQKP GSSPKLWIYT DATA SEQUENCE TSNLASGVPS RFSGSGSGTS YSLTISSMEA EDAATYYcHQ FHHSPYTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.255 176.300 -0.075 0.000 2.045 1 D CA 0.000 53.939 54.000 -0.102 0.000 0.868 1 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 2 I N 1.024 121.551 120.570 -0.071 0.000 2.371 2 I HA 0.416 4.587 4.170 0.001 0.000 0.290 2 I C -0.122 175.985 176.117 -0.015 0.000 1.028 2 I CA -0.789 60.487 61.300 -0.040 0.000 1.345 2 I CB 1.448 39.429 38.000 -0.030 0.000 1.407 2 I HN 0.380 nan 8.210 nan 0.000 0.501 3 V N 7.449 127.360 119.914 -0.004 0.000 2.378 3 V HA 0.470 4.591 4.120 0.001 0.000 0.288 3 V C -0.021 176.088 176.094 0.023 0.000 1.016 3 V CA -0.634 61.675 62.300 0.015 0.000 0.840 3 V CB 1.163 32.995 31.823 0.015 0.000 0.994 3 V HN 0.641 nan 8.190 nan 0.000 0.431 4 M N 4.180 123.800 119.600 0.033 0.000 2.300 4 M HA 0.617 5.097 4.480 0.001 0.000 0.348 4 M C 0.097 176.433 176.300 0.060 0.000 1.151 4 M CA -0.301 55.021 55.300 0.036 0.000 1.046 4 M CB 1.684 34.289 32.600 0.007 0.000 1.647 4 M HN 0.645 nan 8.290 nan 0.000 0.451 5 T N 0.189 114.782 114.554 0.065 0.000 2.797 5 T HA 0.542 4.893 4.350 0.001 0.000 0.279 5 T C -0.621 174.136 174.700 0.095 0.000 0.991 5 T CA -0.980 61.166 62.100 0.077 0.000 0.979 5 T CB 1.029 69.935 68.868 0.063 0.000 0.943 5 T HN 0.736 nan 8.240 nan 0.000 0.444 6 Q N 1.953 121.820 119.800 0.111 0.000 2.256 6 Q HA 0.557 4.898 4.340 0.001 0.000 0.257 6 Q C -0.616 175.455 176.000 0.119 0.000 0.936 6 Q CA -0.804 55.083 55.803 0.141 0.000 0.903 6 Q CB 1.945 30.787 28.738 0.173 0.000 1.263 6 Q HN 0.656 nan 8.270 nan 0.000 0.440 7 T N 3.490 118.118 114.554 0.123 0.000 2.824 7 T HA 0.501 4.852 4.350 0.001 0.000 0.282 7 T C -2.413 172.340 174.700 0.089 0.000 0.993 7 T CA -1.480 60.674 62.100 0.090 0.000 0.967 7 T CB 1.513 70.426 68.868 0.074 0.000 0.960 7 T HN 0.380 nan 8.240 nan 0.000 0.441 8 P HA 0.525 nan 4.420 nan 0.000 0.301 8 P C 0.372 177.709 177.300 0.062 0.000 1.309 8 P CA -0.598 62.535 63.100 0.055 0.000 0.782 8 P CB 0.621 32.343 31.700 0.037 0.000 1.282 9 A N -0.608 122.241 122.820 0.047 0.000 1.897 9 A HA 0.069 4.390 4.320 0.001 0.000 0.215 9 A C 0.786 178.392 177.584 0.035 0.000 1.181 9 A CA 1.610 53.673 52.037 0.045 0.000 0.620 9 A CB -0.890 18.130 19.000 0.034 0.000 0.821 9 A HN 0.446 nan 8.150 nan 0.000 0.443 10 I N -1.520 119.067 120.570 0.028 0.000 2.608 10 I HA 0.572 4.743 4.170 0.001 0.000 0.295 10 I C -0.283 175.853 176.117 0.031 0.000 1.049 10 I CA 0.042 61.359 61.300 0.028 0.000 1.063 10 I CB 2.013 40.022 38.000 0.016 0.000 1.248 10 I HN 0.203 nan 8.210 nan 0.000 0.424 11 M N 3.623 123.246 119.600 0.038 0.000 2.484 11 M HA 0.600 5.081 4.480 0.001 0.000 0.289 11 M C -1.283 175.034 176.300 0.027 0.000 1.206 11 M CA -0.460 54.857 55.300 0.029 0.000 0.892 11 M CB 2.579 35.198 32.600 0.031 0.000 1.712 11 M HN 0.705 nan 8.290 nan 0.000 0.462 12 S N 1.623 117.324 115.700 0.002 0.000 2.549 12 S HA 1.003 5.473 4.470 0.001 0.000 0.280 12 S C -1.358 173.189 174.600 -0.088 0.000 1.109 12 S CA -0.581 57.604 58.200 -0.024 0.000 0.905 12 S CB 2.421 65.622 63.200 0.002 0.000 1.081 12 S HN 1.009 nan 8.310 nan 0.000 0.477 13 A N 1.585 124.326 122.820 -0.133 0.000 2.604 13 A HA 0.712 5.033 4.320 0.001 0.000 0.295 13 A C -1.315 176.159 177.584 -0.184 0.000 1.067 13 A CA -0.878 51.062 52.037 -0.162 0.000 0.683 13 A CB 0.620 19.588 19.000 -0.054 0.000 1.281 13 A HN 0.771 nan 8.150 nan 0.000 0.407 14 F N 1.329 121.286 119.950 0.011 0.000 2.484 14 F HA 0.320 4.847 4.527 0.001 0.000 0.360 14 F C 0.866 176.660 175.800 -0.010 0.000 1.101 14 F CA -0.060 57.941 58.000 0.001 0.000 1.251 14 F CB 0.744 39.747 39.000 0.004 0.000 1.132 14 F HN 0.368 nan 8.300 nan 0.000 0.570 15 L N 3.915 125.249 121.223 0.186 0.000 2.628 15 L HA 0.084 4.425 4.340 0.001 0.000 0.274 15 L C 1.156 178.074 176.870 0.080 0.000 1.209 15 L CA 0.824 55.719 54.840 0.092 0.000 0.930 15 L CB -0.592 41.506 42.059 0.065 0.000 1.183 15 L HN 1.091 nan 8.230 nan 0.000 0.492 16 G N 1.984 110.810 108.800 0.044 0.000 2.352 16 G HA2 -0.177 3.784 3.960 0.001 0.000 0.204 16 G HA3 -0.177 3.784 3.960 0.001 0.000 0.204 16 G C 0.274 175.185 174.900 0.019 0.000 1.004 16 G CA -0.476 44.638 45.100 0.023 0.000 0.648 16 G HN 0.564 nan 8.290 nan 0.000 0.491 17 E N 0.803 121.033 120.200 0.049 0.000 2.409 17 E HA 0.340 4.691 4.350 0.001 0.000 0.257 17 E C 0.636 177.228 176.600 -0.013 0.000 1.150 17 E CA -0.425 55.998 56.400 0.038 0.000 0.942 17 E CB 0.690 30.440 29.700 0.084 0.000 0.979 17 E HN 0.418 nan 8.360 nan 0.000 0.447 18 R N 1.214 121.700 120.500 -0.023 0.000 2.357 18 R HA 0.305 4.646 4.340 0.001 0.000 0.296 18 R C -1.234 175.028 176.300 -0.063 0.000 1.052 18 R CA -0.298 55.767 56.100 -0.057 0.000 0.988 18 R CB 0.740 31.012 30.300 -0.048 0.000 1.025 18 R HN 0.208 nan 8.270 nan 0.000 0.469 19 V N 3.009 122.861 119.914 -0.103 0.000 2.735 19 V HA 0.473 4.594 4.120 0.001 0.000 0.310 19 V C -0.614 175.405 176.094 -0.126 0.000 1.061 19 V CA -0.512 61.727 62.300 -0.101 0.000 0.913 19 V CB 2.325 34.082 31.823 -0.110 0.000 1.005 19 V HN 0.939 nan 8.190 nan 0.000 0.428 20 T N 6.084 120.581 114.554 -0.094 0.000 2.956 20 T HA 0.715 5.065 4.350 0.001 0.000 0.312 20 T C -1.152 173.513 174.700 -0.058 0.000 1.151 20 T CA -0.549 61.493 62.100 -0.097 0.000 1.024 20 T CB 1.209 70.036 68.868 -0.069 0.000 1.140 20 T HN 0.778 nan 8.240 nan 0.000 0.473 21 M N 2.644 122.207 119.600 -0.061 0.000 2.378 21 M HA 0.623 5.104 4.480 0.001 0.000 0.289 21 M C -0.393 175.996 176.300 0.148 0.000 1.136 21 M CA -0.811 54.511 55.300 0.037 0.000 0.917 21 M CB 1.914 34.545 32.600 0.052 0.000 1.669 21 M HN 0.595 nan 8.290 nan 0.000 0.461 22 T N -0.510 114.161 114.554 0.195 0.000 2.918 22 T HA 0.634 4.985 4.350 0.001 0.000 0.283 22 T C -0.467 174.439 174.700 0.344 0.000 1.001 22 T CA -0.635 61.623 62.100 0.262 0.000 1.041 22 T CB 1.664 70.627 68.868 0.159 0.000 1.028 22 T HN 0.949 nan 8.240 nan 0.000 0.511 23 c N 3.887 122.698 118.600 0.351 0.000 2.919 23 c HA 0.649 5.220 4.570 0.001 0.000 0.337 23 c C 0.092 174.318 174.090 0.227 0.000 1.039 23 c CA -0.166 56.298 56.329 0.226 0.000 1.373 23 c CB -0.770 41.770 42.510 0.049 0.000 1.843 23 c HN 1.222 nan 8.230 nan 0.000 0.493 24 T N 2.696 117.347 114.554 0.163 0.000 2.945 24 T HA 0.886 5.237 4.350 0.001 0.000 0.286 24 T C 0.029 174.794 174.700 0.108 0.000 1.025 24 T CA -0.242 61.948 62.100 0.150 0.000 1.039 24 T CB 1.913 70.841 68.868 0.099 0.000 1.068 24 T HN 1.372 nan 8.240 nan 0.000 0.497 25 A N 0.900 123.782 122.820 0.104 0.000 2.435 25 A HA 0.719 5.040 4.320 0.001 0.000 0.296 25 A C 1.195 178.800 177.584 0.035 0.000 1.147 25 A CA -0.385 51.686 52.037 0.057 0.000 0.775 25 A CB 0.815 19.841 19.000 0.043 0.000 1.340 25 A HN 1.097 nan 8.150 nan 0.000 0.427 26 T N -1.327 113.237 114.554 0.015 0.000 3.163 26 T HA 0.086 4.437 4.350 0.001 0.000 0.260 26 T C 0.868 175.568 174.700 0.000 0.000 1.156 26 T CA 0.931 63.035 62.100 0.006 0.000 1.072 26 T CB -0.623 68.243 68.868 -0.003 0.000 0.937 26 T HN 1.072 nan 8.240 nan 0.000 0.528 27 S N 1.013 116.693 115.700 -0.033 0.000 2.554 27 S HA 0.531 5.002 4.470 0.001 0.000 0.278 27 S C -0.129 174.358 174.600 -0.188 0.000 1.242 27 S CA -1.030 57.143 58.200 -0.046 0.000 1.051 27 S CB 0.480 63.665 63.200 -0.025 0.000 0.986 27 S HN 0.428 nan 8.310 nan 0.000 0.502 28 L N 4.655 125.773 121.223 -0.175 0.000 2.494 28 L HA 0.295 4.636 4.340 0.001 0.000 0.251 28 L C 1.346 178.106 176.870 -0.184 0.000 1.119 28 L CA -0.595 53.913 54.840 -0.554 0.000 1.026 28 L CB 0.266 42.161 42.059 -0.273 0.000 1.370 28 L HN 0.735 nan 8.230 nan 0.000 0.426 29 S N 0.329 115.999 115.700 -0.049 0.000 2.400 29 S HA -0.204 4.267 4.470 0.001 0.000 0.234 29 S C 1.457 176.158 174.600 0.168 0.000 1.049 29 S CA 1.989 60.278 58.200 0.149 0.000 1.039 29 S CB -0.165 63.148 63.200 0.188 0.000 0.856 29 S HN 0.752 nan 8.310 nan 0.000 0.465 30 S N 1.482 117.337 115.700 0.259 0.000 3.812 30 S HA 0.265 4.736 4.470 0.001 0.000 0.195 30 S C 0.413 175.095 174.600 0.136 0.000 1.460 30 S CA -0.479 57.718 58.200 -0.005 0.000 1.052 30 S CB -0.353 62.559 63.200 -0.479 0.000 1.385 30 S HN 0.187 nan 8.310 nan 0.000 0.490 31 S N 1.745 117.572 115.700 0.211 0.000 3.292 31 S HA -0.178 4.293 4.470 0.001 0.000 0.200 31 S C -0.245 174.532 174.600 0.294 0.000 0.384 31 S CA 0.621 58.982 58.200 0.269 0.000 1.352 31 S CB -1.257 62.094 63.200 0.251 0.000 0.652 31 S HN 0.749 nan 8.310 nan 0.000 0.242 32 Y N 0.788 121.084 120.300 -0.006 0.000 2.830 32 Y HA 0.486 5.036 4.550 0.001 0.000 0.371 32 Y C 0.192 175.793 175.900 -0.499 0.000 1.246 32 Y CA -1.448 56.546 58.100 -0.177 0.000 1.890 32 Y CB -0.505 37.935 38.460 -0.034 0.000 1.995 32 Y HN 0.325 nan 8.280 nan 0.000 0.430 33 L N 2.407 123.382 121.223 -0.413 0.000 2.325 33 L HA 0.510 4.851 4.340 0.001 0.000 0.281 33 L C -0.846 175.750 176.870 -0.457 0.000 1.004 33 L CA -0.315 54.177 54.840 -0.580 0.000 0.823 33 L CB 0.632 42.216 42.059 -0.791 0.000 1.236 33 L HN 0.219 nan 8.230 nan 0.000 0.415 34 H N 2.652 121.631 119.070 -0.153 0.000 2.616 34 H HA 0.428 4.985 4.556 0.001 0.000 0.353 34 H C -1.530 173.697 175.328 -0.168 0.000 1.170 34 H CA -0.613 55.387 56.048 -0.080 0.000 1.212 34 H CB 1.242 30.942 29.762 -0.103 0.000 1.653 34 H HN 0.580 nan 8.280 nan 0.000 0.537 35 W N 0.881 122.228 121.300 0.078 0.000 2.736 35 W HA 0.439 5.100 4.660 0.001 0.000 0.335 35 W C -1.000 175.531 176.519 0.020 0.000 1.059 35 W CA -0.500 56.942 57.345 0.160 0.000 1.226 35 W CB 1.071 30.674 29.460 0.238 0.000 1.416 35 W HN 0.379 nan 8.180 nan 0.000 0.505 36 Y N 1.147 121.808 120.300 0.601 0.000 2.462 36 Y HA 0.372 4.923 4.550 0.002 0.000 0.346 36 Y C -0.019 176.057 175.900 0.294 0.000 0.976 36 Y CA -1.346 57.022 58.100 0.447 0.000 1.044 36 Y CB 2.210 40.904 38.460 0.391 0.000 1.230 36 Y HN 0.359 nan 8.280 nan 0.000 0.455 37 Q N 2.861 122.748 119.800 0.146 0.000 2.312 37 Q HA 0.520 4.861 4.340 0.001 0.000 0.263 37 Q C -1.546 174.292 176.000 -0.270 0.000 0.995 37 Q CA -0.815 54.724 55.803 -0.441 0.000 0.853 37 Q CB 2.103 30.109 28.738 -1.220 0.000 1.300 37 Q HN 0.793 nan 8.270 nan 0.000 0.448 38 Q N 2.684 122.283 119.800 -0.335 0.000 2.359 38 Q HA 0.488 4.829 4.340 0.001 0.000 0.274 38 Q C -1.809 174.071 176.000 -0.200 0.000 1.074 38 Q CA -0.675 55.038 55.803 -0.150 0.000 0.810 38 Q CB 2.015 30.786 28.738 0.055 0.000 1.342 38 Q HN 0.631 nan 8.270 nan 0.000 0.427 39 K N 3.461 123.786 120.400 -0.126 0.000 2.513 39 K HA 0.445 4.766 4.320 0.001 0.000 0.251 39 K C -2.691 173.875 176.600 -0.056 0.000 0.939 39 K CA -1.993 54.232 56.287 -0.104 0.000 0.793 39 K CB 2.078 34.513 32.500 -0.109 0.000 1.241 39 K HN 0.450 nan 8.250 nan 0.000 0.431 40 P HA -0.088 nan 4.420 nan 0.000 0.261 40 P C 0.402 177.687 177.300 -0.024 0.000 1.165 40 P CA 1.155 64.240 63.100 -0.025 0.000 0.759 40 P CB 0.327 32.016 31.700 -0.019 0.000 0.772 41 G N 0.983 109.771 108.800 -0.019 0.000 2.171 41 G HA2 -0.094 3.867 3.960 0.001 0.000 0.238 41 G HA3 -0.094 3.867 3.960 0.001 0.000 0.238 41 G C -0.018 174.872 174.900 -0.016 0.000 1.039 41 G CA -0.013 45.077 45.100 -0.017 0.000 0.759 41 G HN 0.685 nan 8.290 nan 0.000 0.501 42 S N -1.472 114.217 115.700 -0.018 0.000 2.565 42 S HA 0.660 5.131 4.470 0.001 0.000 0.274 42 S C -0.054 174.537 174.600 -0.015 0.000 1.144 42 S CA -0.111 58.081 58.200 -0.013 0.000 0.849 42 S CB 1.510 64.703 63.200 -0.013 0.000 1.103 42 S HN 0.833 nan 8.310 nan 0.000 0.455 43 S N 2.579 118.275 115.700 -0.006 0.000 2.603 43 S HA 0.486 4.957 4.470 0.001 0.000 0.268 43 S C -2.405 172.202 174.600 0.012 0.000 1.317 43 S CA -0.869 57.326 58.200 -0.010 0.000 1.012 43 S CB -0.125 63.075 63.200 0.000 0.000 0.926 43 S HN 0.436 nan 8.310 nan 0.000 0.539 44 P HA 0.122 nan 4.420 nan 0.000 0.267 44 P C -0.673 176.728 177.300 0.168 0.000 1.201 44 P CA 0.045 63.191 63.100 0.077 0.000 0.775 44 P CB 0.354 32.067 31.700 0.020 0.000 0.854 45 K N 1.754 122.298 120.400 0.240 0.000 2.323 45 K HA 0.325 4.646 4.320 0.001 0.000 0.259 45 K C -0.571 176.327 176.600 0.497 0.000 0.947 45 K CA -1.160 55.323 56.287 0.327 0.000 0.819 45 K CB 1.467 34.158 32.500 0.317 0.000 1.109 45 K HN 0.303 nan 8.250 nan 0.000 0.429 46 L N 3.389 124.867 121.223 0.425 0.000 2.534 46 L HA -0.039 4.302 4.340 0.001 0.000 0.271 46 L C 0.326 177.376 176.870 0.301 0.000 1.178 46 L CA 0.942 55.902 54.840 0.200 0.000 0.907 46 L CB -0.124 41.972 42.059 0.062 0.000 1.164 46 L HN 0.798 nan 8.230 nan 0.000 0.482 47 W N 5.304 126.589 121.300 -0.024 0.000 3.033 47 W HA 0.320 4.981 4.660 0.002 0.000 0.250 47 W C 0.043 176.578 176.519 0.026 0.000 1.105 47 W CA -0.215 57.132 57.345 0.004 0.000 1.655 47 W CB 0.591 30.090 29.460 0.064 0.000 1.001 47 W HN 0.341 nan 8.180 nan 0.000 0.653 48 I N 1.151 121.879 120.570 0.264 0.000 2.607 48 I HA 0.187 4.358 4.170 0.001 0.000 0.290 48 I C -1.362 174.917 176.117 0.271 0.000 1.129 48 I CA -1.135 60.282 61.300 0.196 0.000 1.042 48 I CB 2.101 40.233 38.000 0.221 0.000 1.242 48 I HN -0.172 nan 8.210 nan 0.000 0.421 49 Y N 1.761 122.106 120.300 0.074 0.000 2.446 49 Y HA 0.594 5.145 4.550 0.001 0.000 0.345 49 Y C 0.324 176.353 175.900 0.215 0.000 0.984 49 Y CA -1.406 56.755 58.100 0.102 0.000 1.058 49 Y CB 1.440 39.763 38.460 -0.228 0.000 1.220 49 Y HN 0.618 nan 8.280 nan 0.000 0.455 50 T N 3.389 118.232 114.554 0.481 0.000 3.655 50 T HA -0.245 4.106 4.350 0.001 0.000 0.396 50 T C 0.794 175.548 174.700 0.089 0.000 0.764 50 T CA 1.449 63.642 62.100 0.156 0.000 2.058 50 T CB -2.110 66.811 68.868 0.088 0.000 1.737 50 T HN 1.254 nan 8.240 nan 0.000 0.746 51 T N -0.933 113.713 114.554 0.154 0.000 12.481 51 T HA -0.336 4.015 4.350 0.001 0.000 0.418 51 T C 1.416 176.227 174.700 0.185 0.000 1.450 51 T CA 2.813 65.059 62.100 0.244 0.000 2.393 51 T CB -1.695 67.333 68.868 0.266 0.000 2.837 51 T HN 1.441 nan 8.240 nan 0.000 0.792 52 S N 0.188 115.912 115.700 0.040 0.000 2.728 52 S HA 0.250 4.721 4.470 0.001 0.000 0.257 52 S C -0.040 174.480 174.600 -0.133 0.000 1.060 52 S CA -0.502 57.686 58.200 -0.019 0.000 1.126 52 S CB 0.372 63.568 63.200 -0.007 0.000 1.099 52 S HN 0.560 nan 8.310 nan 0.000 0.617 53 N N 2.909 121.420 118.700 -0.315 0.000 2.430 53 N HA 0.316 5.057 4.740 0.001 0.000 0.265 53 N C -0.656 174.617 175.510 -0.396 0.000 1.100 53 N CA -0.076 52.671 53.050 -0.505 0.000 0.961 53 N CB 1.152 38.957 38.487 -1.137 0.000 1.075 53 N HN 0.415 nan 8.380 nan 0.000 0.478 54 L N 1.888 123.001 121.223 -0.184 0.000 2.416 54 L HA 0.244 4.585 4.340 0.001 0.000 0.272 54 L C 1.234 178.105 176.870 0.002 0.000 1.161 54 L CA -0.471 54.295 54.840 -0.123 0.000 0.845 54 L CB 0.453 42.422 42.059 -0.150 0.000 1.119 54 L HN 0.460 nan 8.230 nan 0.000 0.464 55 A N 2.895 125.706 122.820 -0.014 0.000 2.310 55 A HA 0.355 4.676 4.320 0.001 0.000 0.260 55 A C 0.534 178.039 177.584 -0.131 0.000 1.112 55 A CA -0.171 51.871 52.037 0.008 0.000 0.804 55 A CB 0.431 19.404 19.000 -0.044 0.000 1.081 55 A HN 0.803 nan 8.150 nan 0.000 0.499 56 S N -0.800 114.835 115.700 -0.108 0.000 2.584 56 S HA 0.429 4.900 4.470 0.001 0.000 0.270 56 S C 1.266 175.763 174.600 -0.171 0.000 1.346 56 S CA 0.568 58.700 58.200 -0.113 0.000 1.018 56 S CB 0.451 63.604 63.200 -0.078 0.000 0.899 56 S HN 2.618 nan 8.310 nan 0.000 0.542 57 G N 0.633 109.345 108.800 -0.145 0.000 2.257 57 G HA2 -0.254 3.706 3.960 0.001 0.000 0.267 57 G HA3 -0.254 3.706 3.960 0.001 0.000 0.267 57 G C 0.133 174.871 174.900 -0.270 0.000 0.984 57 G CA 0.265 45.276 45.100 -0.148 0.000 0.626 57 G HN 1.350 nan 8.290 nan 0.000 0.540 58 V N 3.749 123.388 119.914 -0.459 0.000 2.461 58 V HA 0.435 4.556 4.120 0.001 0.000 0.275 58 V C -0.774 175.145 176.094 -0.291 0.000 1.047 58 V CA -1.239 60.639 62.300 -0.704 0.000 0.955 58 V CB 1.161 32.268 31.823 -1.193 0.000 0.988 58 V HN 0.315 nan 8.190 nan 0.000 0.471 59 P HA 0.108 nan 4.420 nan 0.000 0.269 59 P C 0.651 178.023 177.300 0.119 0.000 1.215 59 P CA -0.207 62.939 63.100 0.076 0.000 0.780 59 P CB 0.818 32.649 31.700 0.218 0.000 0.898 60 S N 1.374 117.111 115.700 0.062 0.000 2.607 60 S HA -0.100 4.370 4.470 0.001 0.000 0.224 60 S C 1.544 176.170 174.600 0.044 0.000 0.969 60 S CA 0.017 58.242 58.200 0.041 0.000 0.927 60 S CB -0.701 62.503 63.200 0.006 0.000 0.772 60 S HN 0.629 nan 8.310 nan 0.000 0.533 61 R N 0.109 120.643 120.500 0.056 0.000 2.280 61 R HA 0.136 4.477 4.340 0.001 0.000 0.207 61 R C -0.443 175.755 176.300 -0.170 0.000 1.043 61 R CA 0.327 56.386 56.100 -0.067 0.000 1.006 61 R CB -0.378 29.856 30.300 -0.111 0.000 0.885 61 R HN 0.377 nan 8.270 nan 0.000 0.467 62 F N 1.317 121.248 119.950 -0.032 0.000 2.399 62 F HA 0.355 4.883 4.527 0.001 0.000 0.334 62 F C 0.601 176.346 175.800 -0.092 0.000 1.097 62 F CA -0.079 57.891 58.000 -0.050 0.000 1.076 62 F CB 1.810 40.805 39.000 -0.008 0.000 1.162 62 F HN 0.116 nan 8.300 nan 0.000 0.495 63 S N 1.412 117.145 115.700 0.055 0.000 2.625 63 S HA 0.926 5.397 4.470 0.001 0.000 0.271 63 S C -0.947 173.612 174.600 -0.070 0.000 1.161 63 S CA -0.482 57.710 58.200 -0.013 0.000 0.820 63 S CB 1.780 64.959 63.200 -0.035 0.000 1.137 63 S HN 1.061 nan 8.310 nan 0.000 0.470 64 G N 0.237 109.002 108.800 -0.059 0.000 2.706 64 G HA2 0.712 4.673 3.960 0.001 0.000 0.297 64 G HA3 0.712 4.673 3.960 0.001 0.000 0.297 64 G C -0.961 173.960 174.900 0.035 0.000 1.403 64 G CA -0.155 44.912 45.100 -0.055 0.000 0.954 64 G HN 1.769 nan 8.290 nan 0.000 0.500 65 S N -0.463 115.292 115.700 0.092 0.000 2.547 65 S HA 0.959 5.429 4.470 0.001 0.000 0.270 65 S C -0.290 174.394 174.600 0.139 0.000 1.150 65 S CA -0.050 58.208 58.200 0.097 0.000 0.850 65 S CB 1.885 65.103 63.200 0.030 0.000 1.118 65 S HN 2.477 nan 8.310 nan 0.000 0.461 66 G N 0.382 109.220 108.800 0.063 0.000 2.325 66 G HA2 0.628 4.588 3.960 0.001 0.000 0.297 66 G HA3 0.628 4.588 3.960 0.001 0.000 0.297 66 G C -0.976 173.735 174.900 -0.315 0.000 1.448 66 G CA 0.002 44.985 45.100 -0.194 0.000 0.838 66 G HN 2.032 nan 8.290 nan 0.000 0.579 67 S N -1.639 113.672 115.700 -0.649 0.000 2.672 67 S HA 0.863 5.333 4.470 0.001 0.000 0.271 67 S C 1.246 175.585 174.600 -0.435 0.000 1.171 67 S CA 0.432 58.413 58.200 -0.364 0.000 0.817 67 S CB 1.102 64.211 63.200 -0.152 0.000 1.150 67 S HN 2.728 nan 8.310 nan 0.000 0.478 68 G N 1.745 110.463 108.800 -0.136 0.000 2.684 68 G HA2 -0.453 3.508 3.960 0.001 0.000 0.358 68 G HA3 -0.453 3.508 3.960 0.001 0.000 0.358 68 G C 1.155 176.046 174.900 -0.015 0.000 1.164 68 G CA 3.089 48.151 45.100 -0.063 0.000 0.935 68 G HN 2.128 nan 8.290 nan 0.000 0.574 69 T N -2.465 112.055 114.554 -0.056 0.000 3.015 69 T HA 0.478 4.829 4.350 0.001 0.000 0.250 69 T C 1.174 175.913 174.700 0.066 0.000 1.057 69 T CA 1.284 63.418 62.100 0.057 0.000 1.066 69 T CB 0.165 69.047 68.868 0.024 0.000 0.959 69 T HN 1.607 nan 8.240 nan 0.000 0.488 70 S N 0.462 116.047 115.700 -0.192 0.000 2.454 70 S HA 0.718 5.189 4.470 0.001 0.000 0.306 70 S C -1.547 172.809 174.600 -0.408 0.000 1.100 70 S CA -0.729 57.397 58.200 -0.123 0.000 1.087 70 S CB 0.805 63.963 63.200 -0.069 0.000 1.019 70 S HN 0.363 nan 8.310 nan 0.000 0.480 71 Y N 0.921 121.298 120.300 0.129 0.000 2.615 71 Y HA 0.721 5.272 4.550 0.001 0.000 0.341 71 Y C 0.037 176.137 175.900 0.333 0.000 1.089 71 Y CA -0.629 57.601 58.100 0.216 0.000 1.049 71 Y CB 2.354 40.955 38.460 0.235 0.000 1.296 71 Y HN 0.993 nan 8.280 nan 0.000 0.470 72 S N 0.911 116.922 115.700 0.517 0.000 2.543 72 S HA 0.652 5.123 4.470 0.001 0.000 0.274 72 S C -2.134 172.406 174.600 -0.099 0.000 1.149 72 S CA -0.880 57.511 58.200 0.319 0.000 0.866 72 S CB 1.435 64.716 63.200 0.134 0.000 1.111 72 S HN 0.820 nan 8.310 nan 0.000 0.457 73 L N 1.606 122.469 121.223 -0.600 0.000 2.322 73 L HA 0.824 5.165 4.340 0.001 0.000 0.279 73 L C -0.841 175.791 176.870 -0.396 0.000 1.036 73 L CA -0.006 54.344 54.840 -0.817 0.000 0.807 73 L CB 1.980 43.186 42.059 -1.422 0.000 1.226 73 L HN 0.985 nan 8.230 nan 0.000 0.433 74 T N 4.925 119.313 114.554 -0.276 0.000 2.909 74 T HA 0.577 4.928 4.350 0.001 0.000 0.299 74 T C -0.754 173.781 174.700 -0.275 0.000 1.073 74 T CA -0.330 61.639 62.100 -0.220 0.000 0.999 74 T CB 1.609 70.388 68.868 -0.149 0.000 1.098 74 T HN 0.364 nan 8.240 nan 0.000 0.477 75 I N 2.006 122.376 120.570 -0.332 0.000 2.410 75 I HA 0.293 4.464 4.170 0.001 0.000 0.286 75 I C 1.301 177.245 176.117 -0.289 0.000 1.009 75 I CA -0.631 60.377 61.300 -0.486 0.000 1.111 75 I CB 1.898 39.515 38.000 -0.638 0.000 1.262 75 I HN 0.578 nan 8.210 nan 0.000 0.443 76 S N 3.627 119.184 115.700 -0.239 0.000 2.392 76 S HA -0.157 4.314 4.470 0.001 0.000 0.225 76 S C 0.799 175.323 174.600 -0.126 0.000 1.041 76 S CA 1.942 60.055 58.200 -0.144 0.000 1.100 76 S CB -0.092 63.041 63.200 -0.111 0.000 1.029 76 S HN 0.853 nan 8.310 nan 0.000 0.424 77 S N 0.116 115.736 115.700 -0.132 0.000 2.594 77 S HA 0.608 5.079 4.470 0.001 0.000 0.296 77 S C -0.656 173.879 174.600 -0.108 0.000 1.124 77 S CA -0.816 57.330 58.200 -0.090 0.000 1.011 77 S CB 1.417 64.586 63.200 -0.052 0.000 1.016 77 S HN 0.406 nan 8.310 nan 0.000 0.485 78 M N 3.454 123.004 119.600 -0.084 0.000 2.200 78 M HA 0.302 4.783 4.480 0.001 0.000 0.355 78 M C -0.763 175.532 176.300 -0.008 0.000 1.283 78 M CA 0.400 55.660 55.300 -0.066 0.000 1.124 78 M CB 0.383 32.957 32.600 -0.042 0.000 1.625 78 M HN 0.696 nan 8.290 nan 0.000 0.463 79 E N 3.514 123.726 120.200 0.020 0.000 2.199 79 E HA 0.346 4.697 4.350 0.001 0.000 0.269 79 E C 0.585 177.225 176.600 0.066 0.000 0.899 79 E CA 0.010 56.438 56.400 0.047 0.000 0.772 79 E CB 1.774 31.510 29.700 0.060 0.000 1.155 79 E HN 0.929 nan 8.360 nan 0.000 0.408 80 A N 3.742 126.590 122.820 0.046 0.000 1.941 80 A HA -0.387 3.934 4.320 0.001 0.000 0.233 80 A C 1.693 179.310 177.584 0.056 0.000 1.649 80 A CA 2.759 54.817 52.037 0.036 0.000 0.726 80 A CB -0.760 18.252 19.000 0.021 0.000 0.843 80 A HN 0.668 nan 8.150 nan 0.000 0.511 81 E N 0.325 120.577 120.200 0.086 0.000 2.209 81 E HA -0.144 4.207 4.350 0.001 0.000 0.196 81 E C 1.323 178.008 176.600 0.143 0.000 0.993 81 E CA 1.252 57.716 56.400 0.107 0.000 0.819 81 E CB -0.359 29.430 29.700 0.147 0.000 0.745 81 E HN 0.728 nan 8.360 nan 0.000 0.477 82 D N 0.712 121.238 120.400 0.210 0.000 2.348 82 D HA -0.018 4.623 4.640 0.001 0.000 0.216 82 D C 0.250 176.694 176.300 0.239 0.000 0.970 82 D CA 0.740 54.942 54.000 0.335 0.000 0.889 82 D CB -0.265 40.756 40.800 0.368 0.000 0.912 82 D HN 0.162 nan 8.370 nan 0.000 0.524 83 A N 0.721 123.608 122.820 0.112 0.000 2.496 83 A HA 0.464 4.785 4.320 0.001 0.000 0.278 83 A C 0.463 178.036 177.584 -0.019 0.000 1.137 83 A CA 0.456 52.527 52.037 0.057 0.000 0.805 83 A CB -0.218 18.787 19.000 0.009 0.000 1.077 83 A HN 0.229 nan 8.150 nan 0.000 0.513 84 A N 2.289 125.079 122.820 -0.050 0.000 2.457 84 A HA 0.772 5.093 4.320 0.001 0.000 0.305 84 A C -0.282 177.113 177.584 -0.315 0.000 1.110 84 A CA -0.403 51.477 52.037 -0.261 0.000 0.616 84 A CB 0.308 19.008 19.000 -0.501 0.000 1.371 84 A HN 0.736 nan 8.150 nan 0.000 0.525 85 T N 0.953 115.244 114.554 -0.438 0.000 2.794 85 T HA 0.628 4.979 4.350 0.001 0.000 0.280 85 T C -1.586 172.742 174.700 -0.619 0.000 0.987 85 T CA 0.345 62.207 62.100 -0.395 0.000 0.993 85 T CB 0.221 68.891 68.868 -0.329 0.000 0.939 85 T HN 0.338 nan 8.240 nan 0.000 0.449 86 Y N 2.144 122.295 120.300 -0.248 0.000 2.341 86 Y HA 0.522 5.073 4.550 0.002 0.000 0.338 86 Y C -0.559 175.310 175.900 -0.051 0.000 0.965 86 Y CA -1.031 57.042 58.100 -0.044 0.000 1.108 86 Y CB 1.051 39.601 38.460 0.149 0.000 1.180 86 Y HN 0.573 nan 8.280 nan 0.000 0.458 87 Y N 1.819 122.384 120.300 0.442 0.000 2.409 87 Y HA 0.541 5.091 4.550 0.001 0.000 0.339 87 Y C 0.136 176.226 175.900 0.316 0.000 1.033 87 Y CA -1.512 56.804 58.100 0.360 0.000 1.094 87 Y CB 1.314 39.978 38.460 0.339 0.000 1.210 87 Y HN 0.701 nan 8.280 nan 0.000 0.456 88 c N 1.040 119.716 118.600 0.127 0.000 2.341 88 c HA 0.708 5.278 4.570 0.001 0.000 0.338 88 c C -0.513 173.555 174.090 -0.037 0.000 1.257 88 c CA -0.632 55.475 56.329 -0.370 0.000 1.883 88 c CB 0.052 41.917 42.510 -1.074 0.000 2.334 88 c HN 0.918 nan 8.230 nan 0.000 0.524 89 H N 2.611 121.574 119.070 -0.177 0.000 2.800 89 H HA 0.379 4.936 4.556 0.002 0.000 0.322 89 H C -0.467 174.744 175.328 -0.195 0.000 0.979 89 H CA 0.020 55.914 56.048 -0.256 0.000 1.277 89 H CB 1.123 30.802 29.762 -0.139 0.000 1.484 89 H HN 0.905 nan 8.280 nan 0.000 0.512 90 Q N 5.654 125.281 119.800 -0.288 0.000 2.295 90 Q HA 0.065 4.406 4.340 0.001 0.000 0.259 90 Q C -1.158 174.690 176.000 -0.252 0.000 0.976 90 Q CA -0.160 55.483 55.803 -0.266 0.000 0.923 90 Q CB 0.159 28.814 28.738 -0.140 0.000 1.185 90 Q HN 0.724 nan 8.270 nan 0.000 0.410 91 F N 5.051 124.806 119.950 -0.326 0.000 2.893 91 F HA 0.171 4.699 4.527 0.001 0.000 0.340 91 F C 0.971 176.779 175.800 0.014 0.000 1.300 91 F CA -0.286 57.547 58.000 -0.278 0.000 1.227 91 F CB 0.308 39.114 39.000 -0.324 0.000 1.044 91 F HN 0.792 nan 8.300 nan 0.000 0.512 92 H N -0.617 118.535 119.070 0.137 0.000 2.439 92 H HA 0.119 4.676 4.556 0.001 0.000 0.299 92 H C -0.256 175.203 175.328 0.219 0.000 1.033 92 H CA 0.883 57.001 56.048 0.116 0.000 1.348 92 H CB 0.590 30.385 29.762 0.055 0.000 1.449 92 H HN 0.166 nan 8.280 nan 0.000 0.544 93 H N -0.099 119.137 119.070 0.276 0.000 3.129 93 H HA 0.219 4.776 4.556 0.001 0.000 0.342 93 H C -0.954 174.271 175.328 -0.171 0.000 1.092 93 H CA -0.614 55.509 56.048 0.124 0.000 1.310 93 H CB 1.606 31.420 29.762 0.087 0.000 1.932 93 H HN 0.037 nan 8.280 nan 0.000 0.507 94 S N 5.636 121.284 115.700 -0.087 0.000 2.558 94 S HA 0.128 4.599 4.470 0.001 0.000 0.288 94 S C -2.118 172.290 174.600 -0.320 0.000 1.318 94 S CA -0.583 57.212 58.200 -0.676 0.000 1.056 94 S CB 0.334 63.240 63.200 -0.489 0.000 0.853 94 S HN 0.446 nan 8.310 nan 0.000 0.505 95 P HA 0.178 nan 4.420 nan 0.000 0.279 95 P C -1.330 175.704 177.300 -0.443 0.000 1.239 95 P CA -0.459 62.372 63.100 -0.449 0.000 0.789 95 P CB 0.307 31.886 31.700 -0.202 0.000 0.933 96 Y N 0.873 121.092 120.300 -0.133 0.000 2.594 96 Y HA 0.143 4.694 4.550 0.001 0.000 0.344 96 Y C 1.631 177.556 175.900 0.041 0.000 1.185 96 Y CA -0.394 57.578 58.100 -0.214 0.000 1.565 96 Y CB -1.303 36.760 38.460 -0.661 0.000 1.415 96 Y HN 0.269 nan 8.280 nan 0.000 0.488 97 T N -1.361 113.253 114.554 0.099 0.000 2.813 97 T HA 0.427 4.777 4.350 0.001 0.000 0.297 97 T C -0.118 174.684 174.700 0.169 0.000 1.036 97 T CA -0.486 61.708 62.100 0.156 0.000 1.044 97 T CB 0.913 69.830 68.868 0.081 0.000 0.993 97 T HN 0.230 nan 8.240 nan 0.000 0.535 98 F N -0.376 119.646 119.950 0.121 0.000 2.461 98 F HA 0.687 5.215 4.527 0.002 0.000 0.337 98 F C 1.172 177.020 175.800 0.079 0.000 1.079 98 F CA -0.424 57.632 58.000 0.093 0.000 1.032 98 F CB 1.188 40.132 39.000 -0.092 0.000 1.327 98 F HN 0.939 nan 8.300 nan 0.000 0.491 99 G N -0.800 108.204 108.800 0.341 0.000 2.489 99 G HA2 0.433 4.393 3.960 0.001 0.000 0.327 99 G HA3 0.433 4.393 3.960 0.001 0.000 0.327 99 G C 0.749 175.837 174.900 0.313 0.000 1.189 99 G CA -0.346 44.901 45.100 0.244 0.000 0.962 99 G HN 0.878 nan 8.290 nan 0.000 0.486 100 G N -0.701 108.231 108.800 0.220 0.000 2.475 100 G HA2 0.358 4.319 3.960 0.001 0.000 0.220 100 G HA3 0.358 4.319 3.960 0.001 0.000 0.220 100 G C 1.155 176.223 174.900 0.281 0.000 1.125 100 G CA 1.215 46.441 45.100 0.210 0.000 0.755 100 G HN 2.160 nan 8.290 nan 0.000 0.565 101 G N -2.654 106.299 108.800 0.255 0.000 2.705 101 G HA2 0.170 4.131 3.960 0.001 0.000 0.686 101 G HA3 0.170 4.131 3.960 0.001 0.000 0.686 101 G C -0.533 174.350 174.900 -0.028 0.000 1.285 101 G CA -0.213 44.850 45.100 -0.061 0.000 0.800 101 G HN 0.720 nan 8.290 nan 0.000 0.611 102 T N 1.625 116.150 114.554 -0.048 0.000 2.890 102 T HA 0.460 4.811 4.350 0.001 0.000 0.295 102 T C 0.207 174.932 174.700 0.041 0.000 0.993 102 T CA -0.568 61.566 62.100 0.057 0.000 0.979 102 T CB 1.271 70.233 68.868 0.157 0.000 0.967 102 T HN 0.688 nan 8.240 nan 0.000 0.441 103 K N 4.743 125.152 120.400 0.015 0.000 2.292 103 K HA 0.352 4.673 4.320 0.001 0.000 0.290 103 K C -0.385 176.252 176.600 0.061 0.000 1.083 103 K CA -0.442 55.852 56.287 0.012 0.000 0.918 103 K CB 0.292 32.796 32.500 0.007 0.000 1.089 103 K HN 0.521 nan 8.250 nan 0.000 0.473 104 L N 4.943 126.227 121.223 0.102 0.000 2.281 104 L HA 0.159 4.500 4.340 0.001 0.000 0.285 104 L C 0.250 177.158 176.870 0.063 0.000 1.074 104 L CA 0.208 55.113 54.840 0.108 0.000 0.817 104 L CB 0.724 42.902 42.059 0.199 0.000 1.168 104 L HN 0.856 nan 8.230 nan 0.000 0.434 105 E N 4.011 124.238 120.200 0.046 0.000 4.050 105 E HA 0.431 4.782 4.350 0.001 0.000 0.283 105 E C -0.784 175.810 176.600 -0.010 0.000 0.811 105 E CA -0.864 55.553 56.400 0.028 0.000 1.609 105 E CB 1.162 30.912 29.700 0.083 0.000 2.009 105 E HN 0.360 nan 8.360 nan 0.000 0.442 106 K N 0.842 121.100 120.400 -0.236 0.000 2.513 106 K HA 0.389 4.710 4.320 0.001 0.000 0.251 106 K C -1.176 175.315 176.600 -0.181 0.000 0.939 106 K CA -0.372 55.698 56.287 -0.361 0.000 0.793 106 K CB 2.443 34.332 32.500 -1.019 0.000 1.241 106 K HN 0.384 nan 8.250 nan 0.000 0.431 107 R N 0.447 120.882 120.500 -0.109 0.000 2.817 107 R HA 0.692 5.033 4.340 0.001 0.000 0.268 107 R C -1.009 175.425 176.300 0.224 0.000 1.027 107 R CA -1.078 55.048 56.100 0.043 0.000 0.928 107 R CB 1.017 31.201 30.300 -0.193 0.000 1.228 107 R HN 0.479 nan 8.270 nan 0.000 0.469 108 A N 1.280 124.236 122.820 0.227 0.000 2.483 108 A HA 0.153 4.474 4.320 0.001 0.000 0.238 108 A C -0.311 177.462 177.584 0.315 0.000 1.070 108 A CA -0.144 52.042 52.037 0.249 0.000 0.770 108 A CB -0.109 18.986 19.000 0.159 0.000 1.008 108 A HN 0.726 nan 8.150 nan 0.000 0.497 109 D N -0.043 120.541 120.400 0.307 0.000 2.370 109 D HA 0.412 5.053 4.640 0.001 0.000 0.235 109 D C 0.436 176.904 176.300 0.281 0.000 1.228 109 D CA 1.594 55.781 54.000 0.312 0.000 0.884 109 D CB 0.674 41.573 40.800 0.165 0.000 1.201 109 D HN 0.821 nan 8.370 nan 0.000 0.456 110 A N -0.525 122.493 122.820 0.331 0.000 2.567 110 A HA 0.755 5.075 4.320 0.001 0.000 0.289 110 A C -1.542 176.239 177.584 0.328 0.000 1.177 110 A CA -0.348 51.856 52.037 0.277 0.000 0.694 110 A CB 1.479 20.628 19.000 0.248 0.000 1.292 110 A HN 0.556 nan 8.150 nan 0.000 0.425 111 A N 0.574 123.540 122.820 0.244 0.000 2.350 111 A HA 0.849 5.170 4.320 0.001 0.000 0.324 111 A C -2.819 174.865 177.584 0.167 0.000 1.118 111 A CA -1.747 50.423 52.037 0.222 0.000 0.783 111 A CB 0.535 19.630 19.000 0.159 0.000 1.236 111 A HN 0.494 nan 8.150 nan 0.000 0.457 112 P HA 0.293 nan 4.420 nan 0.000 0.273 112 P C -0.312 177.033 177.300 0.076 0.000 1.258 112 P CA 0.177 63.324 63.100 0.079 0.000 0.802 112 P CB 0.424 32.014 31.700 -0.183 0.000 1.040 113 T N -0.378 114.226 114.554 0.083 0.000 3.135 113 T HA 0.283 4.634 4.350 0.001 0.000 0.357 113 T C -0.395 174.354 174.700 0.082 0.000 1.112 113 T CA -0.455 61.693 62.100 0.079 0.000 1.290 113 T CB -0.009 68.912 68.868 0.089 0.000 1.018 113 T HN -0.004 nan 8.240 nan 0.000 0.527 114 V N 2.414 122.360 119.914 0.055 0.000 2.715 114 V HA 0.490 4.611 4.120 0.001 0.000 0.299 114 V C 0.493 176.665 176.094 0.130 0.000 1.054 114 V CA -0.131 62.203 62.300 0.057 0.000 1.077 114 V CB 1.303 33.126 31.823 -0.001 0.000 0.972 114 V HN 0.863 nan 8.190 nan 0.000 0.484 115 S N 4.187 119.997 115.700 0.184 0.000 2.737 115 S HA 0.461 4.932 4.470 0.001 0.000 0.269 115 S C -0.643 174.190 174.600 0.388 0.000 1.150 115 S CA -0.351 58.053 58.200 0.341 0.000 1.077 115 S CB 1.222 64.712 63.200 0.484 0.000 1.075 115 S HN 0.646 nan 8.310 nan 0.000 0.476 116 I N 3.228 124.001 120.570 0.338 0.000 2.396 116 I HA 0.590 4.761 4.170 0.001 0.000 0.292 116 I C -1.589 174.790 176.117 0.437 0.000 0.999 116 I CA -0.314 61.155 61.300 0.282 0.000 1.310 116 I CB 0.357 38.391 38.000 0.057 0.000 1.404 116 I HN 0.490 nan 8.210 nan 0.000 0.496 117 F N 7.841 127.781 119.950 -0.016 0.000 2.902 117 F HA 0.457 4.985 4.527 0.002 0.000 0.368 117 F C -2.275 173.540 175.800 0.026 0.000 1.202 117 F CA -2.351 55.666 58.000 0.028 0.000 1.109 117 F CB 0.707 39.680 39.000 -0.045 0.000 1.418 117 F HN 0.303 nan 8.300 nan 0.000 0.527 118 P HA 0.124 nan 4.420 nan 0.000 0.268 118 P C -2.384 174.925 177.300 0.015 0.000 1.208 118 P CA -0.821 62.377 63.100 0.163 0.000 0.777 118 P CB 0.022 31.885 31.700 0.272 0.000 0.875 119 P HA -0.074 nan 4.420 nan 0.000 0.266 119 P C 0.260 177.521 177.300 -0.065 0.000 1.180 119 P CA 0.610 63.627 63.100 -0.138 0.000 0.765 119 P CB 0.104 31.634 31.700 -0.283 0.000 0.806 120 S N 0.583 116.262 115.700 -0.036 0.000 2.632 120 S HA 0.221 4.692 4.470 0.001 0.000 0.267 120 S C 1.351 175.935 174.600 -0.027 0.000 1.193 120 S CA -0.112 58.081 58.200 -0.012 0.000 1.003 120 S CB 0.091 63.297 63.200 0.011 0.000 1.073 120 S HN 0.346 nan 8.310 nan 0.000 0.553 121 S N 0.812 116.503 115.700 -0.015 0.000 2.345 121 S HA -0.078 4.393 4.470 0.001 0.000 0.220 121 S C 1.891 176.480 174.600 -0.018 0.000 1.031 121 S CA 0.888 59.078 58.200 -0.017 0.000 0.996 121 S CB -0.716 62.478 63.200 -0.010 0.000 0.882 121 S HN 0.701 nan 8.310 nan 0.000 0.445 122 E N 1.024 121.216 120.200 -0.012 0.000 2.114 122 E HA -0.229 4.121 4.350 0.001 0.000 0.199 122 E C 2.194 178.781 176.600 -0.022 0.000 1.008 122 E CA 1.466 57.859 56.400 -0.013 0.000 0.810 122 E CB -0.310 29.387 29.700 -0.005 0.000 0.739 122 E HN 0.438 nan 8.360 nan 0.000 0.456 123 Q N 0.469 120.249 119.800 -0.033 0.000 1.946 123 Q HA 0.000 4.341 4.340 0.001 0.000 0.199 123 Q C 2.148 178.111 176.000 -0.061 0.000 0.979 123 Q CA 1.094 56.866 55.803 -0.051 0.000 0.834 123 Q CB -0.549 28.147 28.738 -0.070 0.000 0.899 123 Q HN 0.259 nan 8.270 nan 0.000 0.431 124 L N 0.756 121.934 121.223 -0.076 0.000 2.757 124 L HA -0.140 4.201 4.340 0.001 0.000 0.243 124 L C 1.091 177.937 176.870 -0.039 0.000 1.182 124 L CA 0.990 55.786 54.840 -0.072 0.000 0.851 124 L CB -0.282 41.735 42.059 -0.070 0.000 0.989 124 L HN 0.321 nan 8.230 nan 0.000 0.457 125 T N -2.772 111.763 114.554 -0.033 0.000 3.014 125 T HA 0.021 4.372 4.350 0.001 0.000 0.250 125 T C 1.905 176.593 174.700 -0.020 0.000 1.060 125 T CA 0.494 62.582 62.100 -0.021 0.000 1.040 125 T CB 0.456 69.314 68.868 -0.017 0.000 0.971 125 T HN 0.240 nan 8.240 nan 0.000 0.497 126 S N 0.159 115.844 115.700 -0.025 0.000 2.458 126 S HA 0.335 4.806 4.470 0.001 0.000 0.223 126 S C 1.820 176.407 174.600 -0.022 0.000 1.019 126 S CA 0.770 58.957 58.200 -0.022 0.000 0.937 126 S CB 0.308 63.494 63.200 -0.024 0.000 0.788 126 S HN 0.651 nan 8.310 nan 0.000 0.511 127 G N 0.213 108.996 108.800 -0.029 0.000 2.672 127 G HA2 0.061 4.022 3.960 0.001 0.000 0.197 127 G HA3 0.061 4.022 3.960 0.001 0.000 0.197 127 G C 0.136 175.015 174.900 -0.035 0.000 0.995 127 G CA -0.322 44.764 45.100 -0.024 0.000 0.754 127 G HN 0.761 nan 8.290 nan 0.000 0.505 128 G N -0.473 108.293 108.800 -0.056 0.000 2.568 128 G HA2 0.853 4.814 3.960 0.001 0.000 0.313 128 G HA3 0.853 4.814 3.960 0.001 0.000 0.313 128 G C -0.550 174.262 174.900 -0.146 0.000 1.227 128 G CA 0.061 45.112 45.100 -0.080 0.000 0.979 128 G HN 1.474 nan 8.290 nan 0.000 0.486 129 A N 0.266 122.962 122.820 -0.207 0.000 2.385 129 A HA 0.699 5.020 4.320 0.001 0.000 0.290 129 A C -0.371 177.008 177.584 -0.342 0.000 1.094 129 A CA -0.515 51.285 52.037 -0.395 0.000 0.729 129 A CB 1.300 19.868 19.000 -0.718 0.000 1.194 129 A HN 0.766 nan 8.150 nan 0.000 0.442 130 S N 1.538 117.061 115.700 -0.294 0.000 2.498 130 S HA 0.439 4.910 4.470 0.001 0.000 0.324 130 S C -0.293 174.168 174.600 -0.232 0.000 1.071 130 S CA -0.499 57.567 58.200 -0.223 0.000 1.113 130 S CB 1.253 64.370 63.200 -0.139 0.000 0.976 130 S HN 0.572 nan 8.310 nan 0.000 0.462 131 V N 4.549 124.290 119.914 -0.288 0.000 2.368 131 V HA 0.275 4.395 4.120 0.001 0.000 0.266 131 V C 0.025 176.010 176.094 -0.183 0.000 1.045 131 V CA -0.434 61.698 62.300 -0.279 0.000 0.899 131 V CB 0.888 32.423 31.823 -0.481 0.000 1.006 131 V HN 0.670 nan 8.190 nan 0.000 0.470 132 V N 4.694 124.556 119.914 -0.087 0.000 2.472 132 V HA 0.416 4.537 4.120 0.001 0.000 0.290 132 V C -0.014 175.987 176.094 -0.155 0.000 1.037 132 V CA -0.468 61.739 62.300 -0.156 0.000 0.908 132 V CB 1.706 33.316 31.823 -0.355 0.000 0.985 132 V HN 0.954 nan 8.190 nan 0.000 0.454 133 c N 6.405 124.907 118.600 -0.163 0.000 2.364 133 c HA 0.723 5.294 4.570 0.001 0.000 0.324 133 c C -0.936 172.972 174.090 -0.304 0.000 1.234 133 c CA -0.648 55.581 56.329 -0.166 0.000 1.417 133 c CB 0.019 42.487 42.510 -0.069 0.000 2.101 133 c HN 0.675 nan 8.230 nan 0.000 0.466 134 F N 6.184 126.098 119.950 -0.060 0.000 2.411 134 F HA 0.628 5.156 4.527 0.001 0.000 0.352 134 F C -0.078 175.676 175.800 -0.076 0.000 1.123 134 F CA -0.967 56.975 58.000 -0.096 0.000 1.044 134 F CB 1.313 40.241 39.000 -0.120 0.000 1.135 134 F HN 0.301 nan 8.300 nan 0.000 0.461 135 L N 5.514 126.804 121.223 0.112 0.000 2.301 135 L HA 0.426 4.767 4.340 0.001 0.000 0.278 135 L C -0.498 176.507 176.870 0.224 0.000 1.022 135 L CA -0.243 54.621 54.840 0.041 0.000 0.854 135 L CB 0.407 42.347 42.059 -0.199 0.000 1.226 135 L HN 0.424 nan 8.230 nan 0.000 0.429 136 N N 2.379 121.205 118.700 0.210 0.000 2.319 136 N HA 0.376 5.117 4.740 0.001 0.000 0.305 136 N C -0.118 175.511 175.510 0.198 0.000 1.103 136 N CA -0.823 52.341 53.050 0.189 0.000 0.815 136 N CB 1.473 39.992 38.487 0.053 0.000 1.288 136 N HN 0.405 nan 8.380 nan 0.000 0.493 137 N N -0.739 118.008 118.700 0.079 0.000 2.747 137 N HA -0.203 4.538 4.740 0.001 0.000 0.249 137 N C -1.153 174.413 175.510 0.093 0.000 1.107 137 N CA 0.613 53.673 53.050 0.018 0.000 0.707 137 N CB -1.823 36.681 38.487 0.029 0.000 1.054 137 N HN 0.534 nan 8.380 nan 0.000 0.555 138 F N -1.658 118.344 119.950 0.087 0.000 2.399 138 F HA 0.646 5.174 4.527 0.001 0.000 0.334 138 F C 0.629 176.618 175.800 0.316 0.000 1.097 138 F CA -1.360 56.695 58.000 0.093 0.000 1.076 138 F CB 0.708 39.590 39.000 -0.196 0.000 1.162 138 F HN 0.057 nan 8.300 nan 0.000 0.495 139 Y N 2.646 123.130 120.300 0.307 0.000 2.496 139 Y HA 0.458 5.009 4.550 0.001 0.000 0.325 139 Y C -2.090 174.094 175.900 0.473 0.000 1.271 139 Y CA -2.339 55.938 58.100 0.294 0.000 1.368 139 Y CB 1.274 39.846 38.460 0.188 0.000 1.415 139 Y HN 0.481 nan 8.280 nan 0.000 0.527 140 P HA -0.265 nan 4.420 nan 0.000 0.188 140 P C -0.439 176.942 177.300 0.136 0.000 0.979 140 P CA 1.365 64.249 63.100 -0.361 0.000 0.855 140 P CB -0.021 31.516 31.700 -0.271 0.000 0.952 141 K N 2.451 122.799 120.400 -0.086 0.000 2.242 141 K HA -0.202 4.119 4.320 0.001 0.000 0.206 141 K C 0.221 176.911 176.600 0.150 0.000 1.045 141 K CA 1.276 57.447 56.287 -0.193 0.000 0.930 141 K CB -0.438 31.581 32.500 -0.802 0.000 0.726 141 K HN 0.377 nan 8.250 nan 0.000 0.462 142 D N 1.634 122.075 120.400 0.068 0.000 2.450 142 D HA 0.161 4.802 4.640 0.001 0.000 0.247 142 D C -0.006 176.413 176.300 0.198 0.000 1.162 142 D CA 0.585 54.629 54.000 0.074 0.000 0.879 142 D CB 0.947 41.747 40.800 -0.001 0.000 1.163 142 D HN 0.291 nan 8.370 nan 0.000 0.472 143 I N 1.546 122.204 120.570 0.147 0.000 2.771 143 I HA 0.131 4.302 4.170 0.001 0.000 0.291 143 I C -1.842 174.306 176.117 0.052 0.000 1.527 143 I CA -0.667 60.676 61.300 0.072 0.000 1.024 143 I CB 2.374 40.244 38.000 -0.218 0.000 1.388 143 I HN 0.077 nan 8.210 nan 0.000 0.447 144 N N 5.666 124.360 118.700 -0.010 0.000 2.442 144 N HA 0.482 5.222 4.740 0.001 0.000 0.274 144 N C -1.372 174.078 175.510 -0.100 0.000 1.002 144 N CA -0.295 52.743 53.050 -0.020 0.000 0.910 144 N CB 2.135 40.614 38.487 -0.013 0.000 1.244 144 N HN 0.386 nan 8.380 nan 0.000 0.492 145 V N 0.926 120.757 119.914 -0.140 0.000 2.328 145 V HA 0.647 4.768 4.120 0.001 0.000 0.278 145 V C -0.052 175.862 176.094 -0.300 0.000 1.021 145 V CA -0.642 61.492 62.300 -0.277 0.000 0.838 145 V CB 0.730 32.316 31.823 -0.394 0.000 0.999 145 V HN 0.290 nan 8.190 nan 0.000 0.447 146 K N 4.631 124.867 120.400 -0.274 0.000 2.118 146 K HA 0.622 4.942 4.320 0.001 0.000 0.254 146 K C -1.066 175.380 176.600 -0.256 0.000 0.961 146 K CA -0.089 56.085 56.287 -0.189 0.000 0.876 146 K CB 1.563 34.017 32.500 -0.078 0.000 1.077 146 K HN 0.841 nan 8.250 nan 0.000 0.440 147 W N 1.628 122.913 121.300 -0.025 0.000 2.570 147 W HA 0.441 5.102 4.660 0.001 0.000 0.337 147 W C -0.177 176.323 176.519 -0.032 0.000 1.067 147 W CA -0.642 56.688 57.345 -0.025 0.000 1.229 147 W CB 1.439 30.895 29.460 -0.008 0.000 1.355 147 W HN 0.046 nan 8.180 nan 0.000 0.555 148 K N 4.371 124.969 120.400 0.330 0.000 2.637 148 K HA 0.363 4.684 4.320 0.001 0.000 0.248 148 K C -1.102 175.516 176.600 0.030 0.000 0.971 148 K CA -0.612 55.748 56.287 0.121 0.000 0.858 148 K CB 1.555 34.094 32.500 0.065 0.000 1.170 148 K HN 0.407 nan 8.250 nan 0.000 0.443 149 I N 4.540 125.052 120.570 -0.096 0.000 2.361 149 I HA -0.034 4.137 4.170 0.001 0.000 0.282 149 I C 1.014 176.963 176.117 -0.280 0.000 1.075 149 I CA -0.166 60.938 61.300 -0.326 0.000 1.205 149 I CB 0.519 38.270 38.000 -0.415 0.000 1.406 149 I HN 0.797 nan 8.210 nan 0.000 0.481 150 D N 3.509 123.787 120.400 -0.202 0.000 3.234 150 D HA -0.281 4.360 4.640 0.001 0.000 0.184 150 D C 0.907 177.130 176.300 -0.128 0.000 1.298 150 D CA 1.594 55.516 54.000 -0.130 0.000 0.858 150 D CB -0.800 39.927 40.800 -0.121 0.000 0.876 150 D HN 0.690 nan 8.370 nan 0.000 0.388 151 G N -0.586 108.113 108.800 -0.168 0.000 3.690 151 G HA2 0.370 4.331 3.960 0.001 0.000 0.283 151 G HA3 0.370 4.331 3.960 0.001 0.000 0.283 151 G C 0.845 175.688 174.900 -0.096 0.000 1.057 151 G CA 0.898 45.906 45.100 -0.154 0.000 0.821 151 G HN 1.081 nan 8.290 nan 0.000 0.526 152 S N -1.420 114.241 115.700 -0.065 0.000 2.580 152 S HA -0.289 4.182 4.470 0.001 0.000 0.251 152 S C 0.101 174.700 174.600 -0.002 0.000 1.281 152 S CA 2.056 60.240 58.200 -0.028 0.000 1.558 152 S CB -1.489 61.696 63.200 -0.026 0.000 1.996 152 S HN 1.064 nan 8.310 nan 0.000 0.656 153 E N -0.910 119.289 120.200 -0.001 0.000 2.935 153 E HA 0.533 4.884 4.350 0.001 0.000 0.321 153 E C -1.549 175.077 176.600 0.043 0.000 1.070 153 E CA -0.635 55.789 56.400 0.040 0.000 0.882 153 E CB 0.922 30.637 29.700 0.026 0.000 1.224 153 E HN 0.269 nan 8.360 nan 0.000 0.445 154 R N 3.342 123.907 120.500 0.107 0.000 2.443 154 R HA 0.284 4.625 4.340 0.001 0.000 0.287 154 R C -0.834 175.537 176.300 0.119 0.000 1.425 154 R CA -0.190 55.963 56.100 0.088 0.000 1.300 154 R CB 0.549 30.884 30.300 0.057 0.000 1.129 154 R HN 0.500 nan 8.270 nan 0.000 0.577 155 Q N 1.859 121.707 119.800 0.081 0.000 2.407 155 Q HA 0.228 4.568 4.340 0.001 0.000 0.214 155 Q C -0.195 175.844 176.000 0.066 0.000 1.043 155 Q CA -0.299 55.552 55.803 0.080 0.000 0.983 155 Q CB 0.588 29.358 28.738 0.054 0.000 1.211 155 Q HN 0.716 nan 8.270 nan 0.000 0.564 156 N N -0.839 117.899 118.700 0.063 0.000 2.537 156 N HA -0.236 4.504 4.740 0.001 0.000 0.286 156 N C 0.001 175.536 175.510 0.041 0.000 1.245 156 N CA 0.716 53.795 53.050 0.048 0.000 0.704 156 N CB -1.527 36.981 38.487 0.035 0.000 0.910 156 N HN 1.006 nan 8.380 nan 0.000 0.542 157 G N -1.342 107.485 108.800 0.045 0.000 3.272 157 G HA2 0.010 3.971 3.960 0.001 0.000 0.219 157 G HA3 0.010 3.971 3.960 0.001 0.000 0.219 157 G C -0.186 174.729 174.900 0.024 0.000 0.952 157 G CA 0.053 45.165 45.100 0.020 0.000 0.833 157 G HN 0.580 nan 8.290 nan 0.000 0.608 158 V N 2.313 122.278 119.914 0.085 0.000 2.785 158 V HA 0.731 4.852 4.120 0.001 0.000 0.300 158 V C 0.152 176.321 176.094 0.124 0.000 1.062 158 V CA -0.608 61.787 62.300 0.158 0.000 1.029 158 V CB 1.999 33.992 31.823 0.284 0.000 1.024 158 V HN 0.257 nan 8.190 nan 0.000 0.477 159 L N 4.052 125.354 121.223 0.132 0.000 2.446 159 L HA 0.593 4.933 4.340 0.001 0.000 0.268 159 L C -1.120 175.797 176.870 0.078 0.000 0.975 159 L CA -0.159 54.737 54.840 0.093 0.000 0.848 159 L CB 1.616 43.711 42.059 0.060 0.000 1.225 159 L HN 0.678 nan 8.230 nan 0.000 0.410 160 N N 2.200 120.949 118.700 0.081 0.000 2.370 160 N HA 0.629 5.369 4.740 0.001 0.000 0.303 160 N C -1.044 174.492 175.510 0.043 0.000 1.103 160 N CA -0.258 52.780 53.050 -0.020 0.000 0.848 160 N CB 2.332 40.815 38.487 -0.005 0.000 1.235 160 N HN 0.542 nan 8.380 nan 0.000 0.496 161 S N 0.366 115.969 115.700 -0.162 0.000 2.537 161 S HA 0.619 5.090 4.470 0.001 0.000 0.270 161 S C -1.643 172.921 174.600 -0.059 0.000 1.142 161 S CA -0.724 57.530 58.200 0.089 0.000 0.870 161 S CB 0.833 64.087 63.200 0.090 0.000 1.112 161 S HN 0.461 nan 8.310 nan 0.000 0.466 162 W N 1.282 122.635 121.300 0.089 0.000 3.164 162 W HA 0.575 5.236 4.660 0.002 0.000 0.325 162 W C -0.333 176.245 176.519 0.098 0.000 1.228 162 W CA -0.752 56.661 57.345 0.113 0.000 1.024 162 W CB 1.482 31.007 29.460 0.108 0.000 1.534 162 W HN 0.772 nan 8.180 nan 0.000 0.614 163 T N -1.403 113.380 114.554 0.381 0.000 2.900 163 T HA 0.337 4.688 4.350 0.001 0.000 0.295 163 T C -0.840 174.021 174.700 0.269 0.000 1.044 163 T CA -0.790 61.447 62.100 0.228 0.000 0.995 163 T CB 2.089 71.025 68.868 0.113 0.000 1.072 163 T HN 0.122 nan 8.240 nan 0.000 0.473 164 D N 1.135 121.634 120.400 0.165 0.000 2.362 164 D HA 0.164 4.805 4.640 0.001 0.000 0.238 164 D C 0.445 176.764 176.300 0.031 0.000 1.212 164 D CA -0.283 53.806 54.000 0.149 0.000 0.902 164 D CB 0.345 41.185 40.800 0.067 0.000 1.180 164 D HN 0.639 nan 8.370 nan 0.000 0.445 165 Q N 0.604 120.349 119.800 -0.093 0.000 2.333 165 Q HA -0.083 4.258 4.340 0.001 0.000 0.299 165 Q C -0.440 175.385 176.000 -0.293 0.000 1.067 165 Q CA 0.181 55.691 55.803 -0.488 0.000 0.943 165 Q CB 0.530 29.012 28.738 -0.427 0.000 1.233 165 Q HN 0.357 nan 8.270 nan 0.000 0.401 166 D N 0.839 121.039 120.400 -0.334 0.000 2.389 166 D HA 0.010 4.651 4.640 0.001 0.000 0.247 166 D C 0.152 176.350 176.300 -0.171 0.000 1.128 166 D CA 0.149 54.026 54.000 -0.204 0.000 0.884 166 D CB 1.108 41.794 40.800 -0.191 0.000 1.194 166 D HN 0.558 nan 8.370 nan 0.000 0.441 167 S N 2.793 118.424 115.700 -0.116 0.000 2.547 167 S HA -0.075 4.396 4.470 0.001 0.000 0.235 167 S C 1.218 175.768 174.600 -0.083 0.000 0.980 167 S CA 0.805 58.951 58.200 -0.090 0.000 0.941 167 S CB 0.370 63.532 63.200 -0.063 0.000 0.763 167 S HN 0.497 nan 8.310 nan 0.000 0.532 168 K N 0.750 121.094 120.400 -0.094 0.000 2.410 168 K HA 0.067 4.388 4.320 0.001 0.000 0.204 168 K C 0.718 177.264 176.600 -0.089 0.000 1.268 168 K CA 0.847 57.088 56.287 -0.077 0.000 0.896 168 K CB 0.099 32.562 32.500 -0.061 0.000 1.401 168 K HN 0.284 nan 8.250 nan 0.000 0.479 169 D N -0.241 120.091 120.400 -0.112 0.000 2.398 169 D HA 0.087 4.728 4.640 0.001 0.000 0.210 169 D C -0.222 175.966 176.300 -0.187 0.000 1.094 169 D CA -0.049 53.879 54.000 -0.119 0.000 0.839 169 D CB 0.633 41.377 40.800 -0.093 0.000 0.963 169 D HN -0.120 nan 8.370 nan 0.000 0.506 170 S N -0.488 115.072 115.700 -0.234 0.000 3.641 170 S HA -0.164 4.307 4.470 0.001 0.000 0.346 170 S C 0.398 174.712 174.600 -0.476 0.000 1.074 170 S CA 1.007 58.998 58.200 -0.348 0.000 1.026 170 S CB -2.281 60.725 63.200 -0.323 0.000 0.908 170 S HN 0.843 nan 8.310 nan 0.000 0.479 171 T N -1.751 112.559 114.554 -0.407 0.000 2.938 171 T HA 0.814 5.164 4.350 0.001 0.000 0.285 171 T C -0.258 174.113 174.700 -0.549 0.000 1.028 171 T CA -0.736 61.145 62.100 -0.365 0.000 1.005 171 T CB 1.241 70.000 68.868 -0.182 0.000 1.157 171 T HN 0.151 nan 8.240 nan 0.000 0.550 172 Y N -0.705 119.350 120.300 -0.408 0.000 2.631 172 Y HA 0.727 5.278 4.550 0.001 0.000 0.328 172 Y C 0.486 176.043 175.900 -0.571 0.000 1.118 172 Y CA -0.861 56.958 58.100 -0.469 0.000 1.206 172 Y CB 2.340 40.506 38.460 -0.490 0.000 1.337 172 Y HN 0.792 nan 8.280 nan 0.000 0.515 173 S N 1.207 116.896 115.700 -0.019 0.000 2.535 173 S HA 0.636 5.107 4.470 0.001 0.000 0.272 173 S C -1.283 173.431 174.600 0.190 0.000 1.149 173 S CA -0.960 57.332 58.200 0.154 0.000 0.888 173 S CB 1.354 64.573 63.200 0.030 0.000 1.110 173 S HN 0.598 nan 8.310 nan 0.000 0.463 174 M N 0.495 120.174 119.600 0.131 0.000 2.572 174 M HA 0.847 5.328 4.480 0.001 0.000 0.299 174 M C -0.770 175.439 176.300 -0.153 0.000 1.205 174 M CA -0.571 54.558 55.300 -0.284 0.000 0.876 174 M CB 2.203 34.239 32.600 -0.940 0.000 1.728 174 M HN 0.419 nan 8.290 nan 0.000 0.458 175 S N 1.057 116.646 115.700 -0.186 0.000 2.473 175 S HA 0.691 5.162 4.470 0.001 0.000 0.307 175 S C -1.228 173.294 174.600 -0.131 0.000 1.094 175 S CA -0.470 57.738 58.200 0.014 0.000 1.070 175 S CB 1.569 64.873 63.200 0.174 0.000 1.019 175 S HN 0.793 nan 8.310 nan 0.000 0.480 176 S N 2.767 118.406 115.700 -0.100 0.000 2.500 176 S HA 0.764 5.235 4.470 0.001 0.000 0.301 176 S C -1.223 173.463 174.600 0.143 0.000 1.092 176 S CA -0.384 57.809 58.200 -0.012 0.000 1.030 176 S CB 1.351 64.486 63.200 -0.109 0.000 1.031 176 S HN 0.755 nan 8.310 nan 0.000 0.483 177 T N 4.712 119.383 114.554 0.196 0.000 2.985 177 T HA 0.323 4.674 4.350 0.001 0.000 0.315 177 T C -1.170 173.549 174.700 0.033 0.000 1.001 177 T CA -0.406 61.750 62.100 0.094 0.000 1.016 177 T CB 0.878 69.751 68.868 0.009 0.000 0.993 177 T HN 0.483 nan 8.240 nan 0.000 0.454 178 L N 3.836 124.930 121.223 -0.216 0.000 2.265 178 L HA 0.666 5.007 4.340 0.001 0.000 0.288 178 L C -0.349 176.350 176.870 -0.285 0.000 1.058 178 L CA 0.516 55.097 54.840 -0.432 0.000 0.809 178 L CB 0.786 42.167 42.059 -1.129 0.000 1.179 178 L HN 0.572 nan 8.230 nan 0.000 0.429 179 T N 6.826 121.280 114.554 -0.165 0.000 2.890 179 T HA 0.681 5.032 4.350 0.001 0.000 0.295 179 T C -0.483 174.166 174.700 -0.085 0.000 0.993 179 T CA -0.341 61.681 62.100 -0.131 0.000 0.979 179 T CB 0.797 69.612 68.868 -0.089 0.000 0.967 179 T HN 0.500 nan 8.240 nan 0.000 0.441 180 L N 1.035 122.206 121.223 -0.087 0.000 2.230 180 L HA 0.795 5.136 4.340 0.001 0.000 0.255 180 L C 0.850 177.704 176.870 -0.027 0.000 1.039 180 L CA -1.513 53.315 54.840 -0.021 0.000 0.846 180 L CB 0.791 42.887 42.059 0.062 0.000 1.419 180 L HN 0.561 nan 8.230 nan 0.000 0.435 181 T N -2.993 111.572 114.554 0.018 0.000 2.813 181 T HA 0.164 4.515 4.350 0.001 0.000 0.297 181 T C 0.651 175.374 174.700 0.038 0.000 1.036 181 T CA -0.186 61.924 62.100 0.016 0.000 1.044 181 T CB 1.291 70.176 68.868 0.029 0.000 0.993 181 T HN 0.799 nan 8.240 nan 0.000 0.535 182 K N 0.371 120.786 120.400 0.025 0.000 2.029 182 K HA -0.091 4.230 4.320 0.001 0.000 0.205 182 K C 1.551 178.208 176.600 0.096 0.000 1.042 182 K CA 1.190 57.514 56.287 0.062 0.000 0.949 182 K CB -0.400 32.113 32.500 0.022 0.000 0.740 182 K HN 0.651 nan 8.250 nan 0.000 0.442 183 D N 1.190 121.616 120.400 0.043 0.000 2.203 183 D HA -0.218 4.423 4.640 0.001 0.000 0.199 183 D C 1.668 177.967 176.300 -0.002 0.000 0.997 183 D CA 1.115 55.126 54.000 0.018 0.000 0.863 183 D CB -0.076 40.728 40.800 0.006 0.000 0.928 183 D HN 0.479 nan 8.370 nan 0.000 0.458 184 E N -0.653 119.557 120.200 0.017 0.000 2.002 184 E HA -0.185 4.166 4.350 0.001 0.000 0.196 184 E C 1.807 178.377 176.600 -0.049 0.000 0.974 184 E CA 0.074 56.455 56.400 -0.032 0.000 0.853 184 E CB -0.329 29.398 29.700 0.046 0.000 0.808 184 E HN 0.100 nan 8.360 nan 0.000 0.492 185 Y N 1.649 121.931 120.300 -0.030 0.000 1.971 185 Y HA -0.374 4.176 4.550 0.001 0.000 0.181 185 Y C 0.877 176.803 175.900 0.045 0.000 1.167 185 Y CA 2.607 60.747 58.100 0.066 0.000 0.869 185 Y CB -0.880 37.586 38.460 0.010 0.000 0.693 185 Y HN 0.267 nan 8.280 nan 0.000 0.587 186 E N 1.047 121.145 120.200 -0.171 0.000 3.259 186 E HA -0.037 4.314 4.350 0.001 0.000 0.307 186 E C 1.280 177.764 176.600 -0.193 0.000 1.375 186 E CA 0.489 56.735 56.400 -0.257 0.000 1.472 186 E CB -0.125 29.539 29.700 -0.060 0.000 1.174 186 E HN 0.431 nan 8.360 nan 0.000 0.473 187 R N -0.510 119.835 120.500 -0.258 0.000 3.353 187 R HA 0.036 4.377 4.340 0.001 0.000 0.123 187 R C 0.061 176.241 176.300 -0.199 0.000 0.773 187 R CA -0.268 55.680 56.100 -0.253 0.000 1.642 187 R CB 0.439 30.521 30.300 -0.365 0.000 1.666 187 R HN 0.229 nan 8.270 nan 0.000 0.485 188 H N 0.874 119.900 119.070 -0.074 0.000 2.615 188 H HA 0.094 4.651 4.556 0.001 0.000 0.363 188 H C 0.359 175.595 175.328 -0.153 0.000 1.148 188 H CA 0.159 56.126 56.048 -0.135 0.000 1.401 188 H CB 1.093 30.730 29.762 -0.208 0.000 1.461 188 H HN 0.192 nan 8.280 nan 0.000 0.588 189 N N 0.606 119.288 118.700 -0.030 0.000 2.227 189 N HA -0.063 4.678 4.740 0.001 0.000 0.203 189 N C -0.227 175.276 175.510 -0.011 0.000 1.037 189 N CA 0.282 53.320 53.050 -0.019 0.000 1.005 189 N CB -0.040 38.441 38.487 -0.010 0.000 1.214 189 N HN 0.438 nan 8.380 nan 0.000 0.527 190 S N -0.289 115.393 115.700 -0.031 0.000 2.564 190 S HA 0.189 4.659 4.470 0.001 0.000 0.278 190 S C -0.915 173.609 174.600 -0.127 0.000 1.333 190 S CA 0.024 58.257 58.200 0.055 0.000 1.048 190 S CB 0.073 63.300 63.200 0.044 0.000 0.900 190 S HN 0.296 nan 8.310 nan 0.000 0.505 191 Y N 1.026 121.384 120.300 0.097 0.000 2.447 191 Y HA 0.302 4.853 4.550 0.001 0.000 0.325 191 Y C 0.472 176.319 175.900 -0.088 0.000 0.976 191 Y CA -0.580 57.490 58.100 -0.050 0.000 1.280 191 Y CB 1.209 39.552 38.460 -0.195 0.000 1.104 191 Y HN 0.465 nan 8.280 nan 0.000 0.486 192 T N 2.866 117.510 114.554 0.149 0.000 2.758 192 T HA 0.198 4.548 4.350 0.001 0.000 0.285 192 T C -0.695 174.154 174.700 0.248 0.000 0.981 192 T CA -0.413 61.771 62.100 0.141 0.000 0.965 192 T CB 0.571 69.483 68.868 0.073 0.000 0.927 192 T HN 0.696 nan 8.240 nan 0.000 0.448 193 c N 5.307 123.980 118.600 0.122 0.000 2.265 193 c HA 0.462 5.033 4.570 0.001 0.000 0.332 193 c C 0.387 174.347 174.090 -0.216 0.000 1.248 193 c CA -0.429 55.778 56.329 -0.203 0.000 1.727 193 c CB -1.147 41.209 42.510 -0.257 0.000 2.348 193 c HN 0.869 nan 8.230 nan 0.000 0.519 194 E N 2.606 122.638 120.200 -0.280 0.000 2.243 194 E HA 0.752 5.103 4.350 0.001 0.000 0.260 194 E C -0.746 175.712 176.600 -0.237 0.000 0.985 194 E CA -0.583 55.704 56.400 -0.189 0.000 0.858 194 E CB 1.955 31.583 29.700 -0.121 0.000 1.210 194 E HN 0.812 nan 8.360 nan 0.000 0.411 195 A N 1.297 124.019 122.820 -0.163 0.000 2.541 195 A HA 0.279 4.600 4.320 0.001 0.000 0.285 195 A C -0.872 176.657 177.584 -0.091 0.000 1.058 195 A CA -0.665 51.271 52.037 -0.169 0.000 0.886 195 A CB 1.083 19.955 19.000 -0.213 0.000 1.411 195 A HN 0.385 nan 8.150 nan 0.000 0.403 196 T N 2.904 117.417 114.554 -0.068 0.000 2.723 196 T HA 0.463 4.814 4.350 0.001 0.000 0.297 196 T C -0.400 174.326 174.700 0.042 0.000 0.925 196 T CA 0.716 62.805 62.100 -0.018 0.000 1.030 196 T CB -0.216 68.638 68.868 -0.024 0.000 0.905 196 T HN 0.669 nan 8.240 nan 0.000 0.502 197 H N 1.378 120.405 119.070 -0.073 0.000 2.690 197 H HA 0.382 4.939 4.556 0.001 0.000 0.368 197 H C 0.941 176.253 175.328 -0.025 0.000 1.150 197 H CA -1.074 54.937 56.048 -0.061 0.000 1.174 197 H CB 1.548 31.267 29.762 -0.071 0.000 1.684 197 H HN 0.451 nan 8.280 nan 0.000 0.538 198 K N 0.800 120.807 120.400 -0.655 0.000 2.127 198 K HA -0.192 4.129 4.320 0.001 0.000 0.208 198 K C 1.273 177.696 176.600 -0.294 0.000 1.047 198 K CA 2.334 58.352 56.287 -0.448 0.000 0.927 198 K CB -0.078 32.128 32.500 -0.490 0.000 0.716 198 K HN 0.806 nan 8.250 nan 0.000 0.450 199 T N -2.172 112.199 114.554 -0.306 0.000 2.867 199 T HA -0.039 4.312 4.350 0.001 0.000 0.268 199 T C 1.202 175.898 174.700 -0.007 0.000 1.057 199 T CA 0.800 62.865 62.100 -0.058 0.000 1.136 199 T CB 0.059 68.984 68.868 0.094 0.000 0.874 199 T HN 0.097 nan 8.240 nan 0.000 0.466 200 S N -0.370 115.329 115.700 -0.001 0.000 2.677 200 S HA 0.524 4.995 4.470 0.001 0.000 0.304 200 S C -0.734 173.863 174.600 -0.006 0.000 1.108 200 S CA -0.739 57.467 58.200 0.010 0.000 0.944 200 S CB 1.868 65.087 63.200 0.032 0.000 1.127 200 S HN 0.214 nan 8.310 nan 0.000 0.511 201 T N 2.812 117.365 114.554 -0.002 0.000 3.281 201 T HA 0.623 4.974 4.350 0.001 0.000 0.359 201 T C -0.802 173.896 174.700 -0.003 0.000 1.459 201 T CA 0.242 62.338 62.100 -0.007 0.000 1.114 201 T CB -0.912 67.953 68.868 -0.006 0.000 1.162 201 T HN 1.075 nan 8.240 nan 0.000 0.665 202 S N 2.647 118.345 115.700 -0.004 0.000 2.516 202 S HA 0.143 4.614 4.470 0.001 0.000 0.282 202 S C -3.435 171.162 174.600 -0.005 0.000 0.834 202 S CA -1.318 56.880 58.200 -0.005 0.000 1.249 202 S CB -0.562 62.637 63.200 -0.001 0.000 1.554 202 S HN 0.279 nan 8.310 nan 0.000 0.438 203 P HA 0.630 nan 4.420 nan 0.000 0.289 203 P C -0.434 176.857 177.300 -0.016 0.000 1.299 203 P CA -0.686 62.400 63.100 -0.024 0.000 0.766 203 P CB 0.237 31.915 31.700 -0.036 0.000 1.226 204 I N -0.134 120.415 120.570 -0.034 0.000 2.934 204 I HA 0.131 4.301 4.170 0.001 0.000 0.312 204 I C -0.421 175.675 176.117 -0.035 0.000 1.342 204 I CA -0.691 60.595 61.300 -0.024 0.000 0.946 204 I CB 0.399 38.380 38.000 -0.031 0.000 2.034 204 I HN -0.050 nan 8.210 nan 0.000 0.604 205 V N 3.310 123.209 119.914 -0.024 0.000 2.644 205 V HA -0.081 4.040 4.120 0.001 0.000 0.305 205 V C 0.314 176.406 176.094 -0.004 0.000 1.053 205 V CA 0.685 62.973 62.300 -0.020 0.000 1.186 205 V CB 0.526 32.347 31.823 -0.004 0.000 0.895 205 V HN 0.562 nan 8.190 nan 0.000 0.490 206 K N 3.680 124.076 120.400 -0.006 0.000 2.656 206 K HA 0.542 4.862 4.320 0.001 0.000 0.253 206 K C -0.497 176.117 176.600 0.023 0.000 1.002 206 K CA -0.181 56.117 56.287 0.019 0.000 0.880 206 K CB 1.620 34.133 32.500 0.022 0.000 1.232 206 K HN 0.892 nan 8.250 nan 0.000 0.456 207 S N 2.435 118.162 115.700 0.045 0.000 2.911 207 S HA 0.866 5.337 4.470 0.001 0.000 0.319 207 S C -0.956 173.728 174.600 0.141 0.000 1.154 207 S CA -0.686 57.533 58.200 0.032 0.000 0.857 207 S CB 1.255 64.493 63.200 0.063 0.000 1.279 207 S HN 0.623 nan 8.310 nan 0.000 0.593 208 F N -1.026 119.000 119.950 0.127 0.000 2.770 208 F HA 0.743 5.271 4.527 0.001 0.000 0.313 208 F C -2.490 173.381 175.800 0.119 0.000 1.154 208 F CA -1.765 56.292 58.000 0.095 0.000 0.923 208 F CB 0.104 39.147 39.000 0.072 0.000 1.301 208 F HN 0.559 nan 8.300 nan 0.000 0.449 209 N N 1.319 120.258 118.700 0.399 0.000 2.372 209 N HA 0.438 5.179 4.740 0.001 0.000 0.285 209 N C 0.802 176.207 175.510 -0.174 0.000 1.008 209 N CA -0.480 52.693 53.050 0.205 0.000 0.880 209 N CB 2.433 40.984 38.487 0.107 0.000 1.239 209 N HN 0.782 nan 8.380 nan 0.000 0.484 210 R N 2.995 123.385 120.500 -0.183 0.000 2.136 210 R HA -0.274 4.067 4.340 0.001 0.000 0.242 210 R C 0.672 176.793 176.300 -0.298 0.000 1.131 210 R CA 2.281 58.149 56.100 -0.388 0.000 0.937 210 R CB -0.812 29.346 30.300 -0.236 0.000 0.863 210 R HN 0.624 nan 8.270 nan 0.000 0.435 211 N N 0.594 119.192 118.700 -0.169 0.000 2.151 211 N HA -0.385 4.355 4.740 0.001 0.000 0.192 211 N C 0.391 175.826 175.510 -0.126 0.000 0.908 211 N CA 2.618 55.594 53.050 -0.123 0.000 1.075 211 N CB -0.192 38.235 38.487 -0.100 0.000 1.116 211 N HN 0.878 nan 8.380 nan 0.000 0.945 212 E N -5.487 114.604 120.200 -0.180 0.000 1.111 212 E HA 0.010 4.360 4.350 0.001 0.000 0.206 212 E C -0.423 176.042 176.600 -0.225 0.000 1.028 212 E CA 0.274 56.584 56.400 -0.151 0.000 0.885 212 E CB -0.658 28.975 29.700 -0.112 0.000 4.892 212 E HN 0.210 nan 8.360 nan 0.000 0.590 213 C N 0.000 119.110 119.300 -0.317 0.000 2.653 213 C HA 0.000 4.461 4.460 0.001 0.000 0.325 213 C CA 0.000 58.779 59.018 -0.399 0.000 1.963 213 C CB 0.000 27.629 27.740 -0.185 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568