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 1jqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSTRSRLSFD KIHSYEEVDA YLQELAKEFP NVVTVVEGGK SFEGRSIKYL DATA SEQUENCE RISTQDASKP VVMMQSLLHC REWVTLPATL YAIHKLVIDV TESAAAADLI DATA SEQUENCE NNIDWIILPV ANPDGYVHTF GGDRYWRKNR ATMAGNLcMG VDLNRNFGMN DATA SEQUENCE WXGTASSSSV cSDTFHGRSA FSEPESSVIR DIIAERNRMA LYLDIHSFGS DATA SEQUENCE MILYGYGXNG VLPSNALQLH LIGVQMAQAI DRVSNKDYIV GNIFHVLYAA DATA SEQUENCE SGGASDYAMQ AAAPFSYTYE YRNSVWDGFL VDPDFIEQAG FETWEGIKVG DATA SEQUENCE ARAAAAAAKE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 S N 0.753 116.447 115.700 -0.011 0.000 2.560 2 S HA 0.244 4.589 4.470 -0.208 0.000 0.284 2 S C 0.179 174.759 174.600 -0.033 0.000 1.327 2 S CA 0.630 58.817 58.200 -0.023 0.000 1.055 2 S CB 0.871 64.104 63.200 0.055 0.000 0.868 2 S HN 0.227 nan 8.310 nan 0.000 0.506 3 T N 2.387 116.899 114.554 -0.070 0.000 2.864 3 T HA 0.400 4.625 4.350 -0.208 0.000 0.289 3 T C 1.114 175.771 174.700 -0.071 0.000 1.082 3 T CA -0.733 61.337 62.100 -0.050 0.000 1.009 3 T CB 1.259 70.110 68.868 -0.028 0.000 1.234 3 T HN 0.718 nan 8.240 nan 0.000 0.526 4 R N 0.572 121.053 120.500 -0.031 0.000 2.081 4 R HA -0.064 4.151 4.340 -0.208 0.000 0.235 4 R C 2.132 178.473 176.300 0.068 0.000 1.131 4 R CA 2.510 58.606 56.100 -0.008 0.000 0.960 4 R CB -0.446 29.851 30.300 -0.004 0.000 0.856 4 R HN 0.651 nan 8.270 nan 0.000 0.436 5 S N -0.747 114.997 115.700 0.074 0.000 2.501 5 S HA 0.140 4.485 4.470 -0.208 0.000 0.220 5 S C 0.472 175.226 174.600 0.256 0.000 0.997 5 S CA -0.109 58.183 58.200 0.154 0.000 0.919 5 S CB 0.378 63.617 63.200 0.065 0.000 0.778 5 S HN 0.106 nan 8.310 nan 0.000 0.523 6 R N 1.367 121.903 120.500 0.061 0.000 2.545 6 R HA 0.413 4.628 4.340 -0.208 0.000 0.289 6 R C -1.467 174.631 176.300 -0.336 0.000 1.327 6 R CA -0.260 55.808 56.100 -0.053 0.000 1.040 6 R CB 0.876 31.178 30.300 0.002 0.000 1.176 6 R HN 0.327 nan 8.270 nan 0.000 0.518 7 L N 2.198 122.953 121.223 -0.780 0.000 2.361 7 L HA 0.219 4.434 4.340 -0.208 0.000 0.278 7 L C 0.790 177.209 176.870 -0.752 0.000 1.113 7 L CA 0.145 54.423 54.840 -0.936 0.000 0.849 7 L CB 0.769 41.900 42.059 -1.548 0.000 1.155 7 L HN 0.403 nan 8.230 nan 0.000 0.452 8 S N 2.367 117.821 115.700 -0.409 0.000 2.634 8 S HA 0.336 4.681 4.470 -0.208 0.000 0.261 8 S C 0.170 174.495 174.600 -0.460 0.000 1.271 8 S CA -0.276 57.707 58.200 -0.361 0.000 0.985 8 S CB 0.538 63.676 63.200 -0.102 0.000 0.968 8 S HN 0.371 nan 8.310 nan 0.000 0.568 9 F N 0.932 120.884 119.950 0.003 0.000 2.923 9 F HA 0.253 4.658 4.527 -0.204 0.000 0.314 9 F C 0.840 176.642 175.800 0.004 0.000 1.196 9 F CA -0.564 57.450 58.000 0.022 0.000 1.320 9 F CB 0.136 39.141 39.000 0.008 0.000 0.953 9 F HN 0.442 nan 8.300 nan 0.000 0.505 10 D N -0.095 120.354 120.400 0.082 0.000 2.513 10 D HA 0.127 4.642 4.640 -0.208 0.000 0.222 10 D C 0.090 176.387 176.300 -0.005 0.000 1.210 10 D CA -0.041 53.988 54.000 0.048 0.000 0.825 10 D CB 0.179 41.001 40.800 0.037 0.000 1.037 10 D HN 0.462 nan 8.370 nan 0.000 0.506 11 K N -0.951 119.397 120.400 -0.086 0.000 2.615 11 K HA 0.429 4.624 4.320 -0.208 0.000 0.291 11 K C -1.420 174.977 176.600 -0.338 0.000 1.017 11 K CA -0.952 55.234 56.287 -0.167 0.000 0.882 11 K CB 0.948 33.336 32.500 -0.187 0.000 1.522 11 K HN -0.240 nan 8.250 nan 0.000 0.412 12 I N 2.613 123.043 120.570 -0.232 0.000 2.365 12 I HA 0.250 4.295 4.170 -0.208 0.000 0.291 12 I C -0.029 175.930 176.117 -0.262 0.000 1.004 12 I CA -0.303 60.901 61.300 -0.159 0.000 1.311 12 I CB 0.688 38.688 38.000 -0.001 0.000 1.401 12 I HN 0.562 nan 8.210 nan 0.000 0.491 13 H N 3.727 122.849 119.070 0.087 0.000 2.463 13 H HA 0.336 4.764 4.556 -0.213 0.000 0.332 13 H C 0.358 175.696 175.328 0.017 0.000 1.127 13 H CA -0.434 55.633 56.048 0.031 0.000 1.238 13 H CB 1.764 31.488 29.762 -0.063 0.000 1.478 13 H HN 0.598 nan 8.280 nan 0.000 0.499 14 S N 1.724 117.390 115.700 -0.057 0.000 2.634 14 S HA -0.048 4.297 4.470 -0.208 0.000 0.261 14 S C 1.358 175.890 174.600 -0.113 0.000 1.271 14 S CA -0.544 57.350 58.200 -0.508 0.000 0.985 14 S CB 0.654 63.516 63.200 -0.564 0.000 0.968 14 S HN 0.709 nan 8.310 nan 0.000 0.568 15 Y N 1.288 121.468 120.300 -0.201 0.000 2.181 15 Y HA -0.090 4.334 4.550 -0.211 0.000 0.288 15 Y C 2.002 177.894 175.900 -0.015 0.000 1.146 15 Y CA 2.279 60.391 58.100 0.020 0.000 1.164 15 Y CB -0.821 37.668 38.460 0.048 0.000 0.982 15 Y HN 0.760 nan 8.280 nan 0.000 0.515 16 E N 0.722 120.713 120.200 -0.348 0.000 2.077 16 E HA -0.190 4.035 4.350 -0.208 0.000 0.193 16 E C 2.028 178.471 176.600 -0.261 0.000 0.989 16 E CA 1.958 58.132 56.400 -0.378 0.000 0.800 16 E CB -0.260 29.355 29.700 -0.142 0.000 0.746 16 E HN 0.697 nan 8.360 nan 0.000 0.452 17 E N 0.063 120.170 120.200 -0.155 0.000 2.106 17 E HA -0.114 4.111 4.350 -0.208 0.000 0.192 17 E C 2.057 178.599 176.600 -0.096 0.000 0.984 17 E CA 1.086 57.428 56.400 -0.096 0.000 0.806 17 E CB 0.029 29.709 29.700 -0.032 0.000 0.750 17 E HN 0.083 nan 8.360 nan 0.000 0.458 18 V N 1.454 121.310 119.914 -0.097 0.000 2.379 18 V HA -0.231 3.764 4.120 -0.208 0.000 0.245 18 V C 2.014 178.080 176.094 -0.047 0.000 1.044 18 V CA 2.082 64.364 62.300 -0.030 0.000 1.036 18 V CB -0.450 31.377 31.823 0.006 0.000 0.664 18 V HN 0.240 nan 8.190 nan 0.000 0.453 19 D N 0.319 120.588 120.400 -0.219 0.000 2.117 19 D HA -0.155 4.360 4.640 -0.208 0.000 0.197 19 D C 2.107 178.328 176.300 -0.133 0.000 0.987 19 D CA 1.506 55.364 54.000 -0.237 0.000 0.829 19 D CB -0.106 40.384 40.800 -0.516 0.000 0.961 19 D HN 0.373 nan 8.370 nan 0.000 0.460 20 A N -0.720 122.030 122.820 -0.117 0.000 1.898 20 A HA -0.143 4.052 4.320 -0.208 0.000 0.216 20 A C 2.139 179.719 177.584 -0.008 0.000 1.181 20 A CA 1.341 53.341 52.037 -0.062 0.000 0.620 20 A CB -1.219 17.749 19.000 -0.053 0.000 0.819 20 A HN 0.514 nan 8.150 nan 0.000 0.442 21 Y N 0.990 121.215 120.300 -0.124 0.000 2.128 21 Y HA -0.216 4.206 4.550 -0.213 0.000 0.284 21 Y C 1.941 177.791 175.900 -0.082 0.000 1.154 21 Y CA 1.772 59.803 58.100 -0.114 0.000 1.149 21 Y CB -0.565 37.800 38.460 -0.158 0.000 0.976 21 Y HN 0.224 nan 8.280 nan 0.000 0.505 22 L N -0.080 121.030 121.223 -0.189 0.000 2.043 22 L HA -0.326 3.889 4.340 -0.208 0.000 0.212 22 L C 2.473 179.220 176.870 -0.205 0.000 1.075 22 L CA 2.024 56.713 54.840 -0.252 0.000 0.752 22 L CB -0.796 41.194 42.059 -0.115 0.000 0.891 22 L HN 0.321 nan 8.230 nan 0.000 0.432 23 Q N -0.650 119.069 119.800 -0.136 0.000 2.224 23 Q HA -0.153 4.062 4.340 -0.208 0.000 0.203 23 Q C 2.104 178.039 176.000 -0.109 0.000 0.970 23 Q CA 0.861 56.600 55.803 -0.106 0.000 0.865 23 Q CB 0.074 28.765 28.738 -0.078 0.000 0.922 23 Q HN 0.439 nan 8.270 nan 0.000 0.445 24 E N 0.381 120.509 120.200 -0.120 0.000 2.158 24 E HA -0.103 4.122 4.350 -0.208 0.000 0.191 24 E C 1.880 178.405 176.600 -0.125 0.000 0.982 24 E CA 0.505 56.845 56.400 -0.101 0.000 0.823 24 E CB 0.028 29.700 29.700 -0.047 0.000 0.766 24 E HN 0.211 nan 8.360 nan 0.000 0.468 25 L N 0.951 122.063 121.223 -0.185 0.000 2.056 25 L HA -0.053 4.162 4.340 -0.208 0.000 0.207 25 L C 2.211 179.073 176.870 -0.014 0.000 1.078 25 L CA 1.581 56.366 54.840 -0.092 0.000 0.749 25 L CB -0.794 41.092 42.059 -0.289 0.000 0.901 25 L HN 0.028 nan 8.230 nan 0.000 0.433 26 A N -1.386 121.387 122.820 -0.077 0.000 2.067 26 A HA -0.167 4.028 4.320 -0.208 0.000 0.219 26 A C 2.259 179.801 177.584 -0.069 0.000 1.158 26 A CA 1.259 53.264 52.037 -0.054 0.000 0.661 26 A CB -0.364 18.594 19.000 -0.070 0.000 0.801 26 A HN 0.412 nan 8.150 nan 0.000 0.452 27 K N -0.742 119.598 120.400 -0.101 0.000 2.116 27 K HA -0.066 4.129 4.320 -0.208 0.000 0.203 27 K C 1.959 178.441 176.600 -0.197 0.000 1.052 27 K CA 1.321 57.534 56.287 -0.123 0.000 0.952 27 K CB 0.006 32.437 32.500 -0.116 0.000 0.729 27 K HN 0.626 nan 8.250 nan 0.000 0.446 28 E N -0.228 119.781 120.200 -0.318 0.000 2.250 28 E HA -0.010 4.215 4.350 -0.208 0.000 0.192 28 E C -0.309 175.764 176.600 -0.879 0.000 0.986 28 E CA 0.444 56.452 56.400 -0.654 0.000 0.849 28 E CB 0.401 29.530 29.700 -0.951 0.000 0.797 28 E HN 0.127 nan 8.360 nan 0.000 0.482 29 F N 0.545 120.451 119.950 -0.073 0.000 2.542 29 F HA 0.299 4.704 4.527 -0.203 0.000 0.323 29 F C -1.915 173.849 175.800 -0.060 0.000 1.411 29 F CA -1.721 56.239 58.000 -0.066 0.000 1.124 29 F CB 1.510 40.462 39.000 -0.081 0.000 1.331 29 F HN -0.013 nan 8.300 nan 0.000 0.560 30 P HA -0.082 nan 4.420 nan 0.000 0.223 30 P C 0.639 177.957 177.300 0.030 0.000 1.151 30 P CA 1.259 64.367 63.100 0.014 0.000 0.787 30 P CB 0.368 32.055 31.700 -0.021 0.000 0.788 31 N N -0.237 118.492 118.700 0.047 0.000 2.409 31 N HA -0.071 4.544 4.740 -0.208 0.000 0.179 31 N C 1.595 177.133 175.510 0.046 0.000 1.032 31 N CA 1.150 54.225 53.050 0.042 0.000 0.898 31 N CB -0.270 38.242 38.487 0.042 0.000 0.971 31 N HN 0.145 nan 8.380 nan 0.000 0.441 32 V N -4.253 115.696 119.914 0.058 0.000 3.484 32 V HA 0.337 4.332 4.120 -0.208 0.000 0.252 32 V C 0.508 176.620 176.094 0.030 0.000 1.282 32 V CA -0.080 62.243 62.300 0.039 0.000 1.104 32 V CB 0.049 31.879 31.823 0.011 0.000 0.868 32 V HN -0.209 nan 8.190 nan 0.000 0.457 33 V N 1.539 121.475 119.914 0.037 0.000 2.483 33 V HA 0.665 4.660 4.120 -0.208 0.000 0.295 33 V C -0.104 175.989 176.094 -0.002 0.000 1.035 33 V CA 0.191 62.498 62.300 0.011 0.000 0.896 33 V CB 1.413 33.246 31.823 0.016 0.000 0.986 33 V HN 0.522 nan 8.190 nan 0.000 0.447 34 T N 3.572 118.111 114.554 -0.025 0.000 3.066 34 T HA 0.272 4.498 4.350 -0.208 0.000 0.318 34 T C -0.753 173.885 174.700 -0.102 0.000 0.979 34 T CA -0.251 61.820 62.100 -0.049 0.000 1.025 34 T CB 1.501 70.349 68.868 -0.033 0.000 1.002 34 T HN 0.455 nan 8.240 nan 0.000 0.453 35 V N 5.050 124.894 119.914 -0.117 0.000 2.498 35 V HA 0.777 4.772 4.120 -0.208 0.000 0.279 35 V C -0.222 175.747 176.094 -0.208 0.000 1.048 35 V CA -0.065 62.138 62.300 -0.162 0.000 0.967 35 V CB 1.218 32.966 31.823 -0.125 0.000 0.988 35 V HN 0.687 nan 8.190 nan 0.000 0.473 36 V N 6.250 125.948 119.914 -0.360 0.000 2.760 36 V HA 0.562 4.557 4.120 -0.208 0.000 0.309 36 V C -0.363 175.545 176.094 -0.309 0.000 1.077 36 V CA -0.636 61.442 62.300 -0.369 0.000 0.910 36 V CB 1.989 33.526 31.823 -0.477 0.000 1.008 36 V HN 1.028 nan 8.190 nan 0.000 0.424 37 E N 4.055 124.198 120.200 -0.094 0.000 2.129 37 E HA 0.381 4.606 4.350 -0.208 0.000 0.283 37 E C 1.066 177.750 176.600 0.140 0.000 1.080 37 E CA 0.514 56.937 56.400 0.037 0.000 0.867 37 E CB 1.239 30.963 29.700 0.040 0.000 1.056 37 E HN 0.984 nan 8.360 nan 0.000 0.404 38 G N 3.242 112.223 108.800 0.301 0.000 2.511 38 G HA2 0.247 4.082 3.960 -0.208 0.000 0.217 38 G HA3 0.247 4.082 3.960 -0.208 0.000 0.217 38 G C 0.626 175.626 174.900 0.167 0.000 1.133 38 G CA 0.567 45.868 45.100 0.335 0.000 0.792 38 G HN 0.765 nan 8.290 nan 0.000 0.539 39 G N -0.974 107.908 108.800 0.136 0.000 2.360 39 G HA2 0.412 4.248 3.960 -0.208 0.000 0.276 39 G HA3 0.412 4.248 3.960 -0.208 0.000 0.276 39 G C -1.825 173.125 174.900 0.083 0.000 1.256 39 G CA -0.813 44.340 45.100 0.089 0.000 0.890 39 G HN 0.092 nan 8.290 nan 0.000 0.486 40 K N 0.598 121.034 120.400 0.060 0.000 2.316 40 K HA 0.679 4.874 4.320 -0.208 0.000 0.251 40 K C 0.480 177.111 176.600 0.052 0.000 0.934 40 K CA -0.411 55.906 56.287 0.050 0.000 0.802 40 K CB 1.815 34.328 32.500 0.022 0.000 1.171 40 K HN 0.912 nan 8.250 nan 0.000 0.426 41 S N 1.001 116.732 115.700 0.052 0.000 2.617 41 S HA 0.132 4.477 4.470 -0.208 0.000 0.259 41 S C 1.324 175.981 174.600 0.095 0.000 1.301 41 S CA -0.468 57.780 58.200 0.080 0.000 0.984 41 S CB 0.170 63.404 63.200 0.057 0.000 0.954 41 S HN 0.591 nan 8.310 nan 0.000 0.572 42 F N 1.339 121.302 119.950 0.021 0.000 2.091 42 F HA -0.105 4.297 4.527 -0.209 0.000 0.299 42 F C 2.148 177.954 175.800 0.010 0.000 1.103 42 F CA 2.081 60.094 58.000 0.022 0.000 1.228 42 F CB -0.386 38.635 39.000 0.036 0.000 0.984 42 F HN 0.752 nan 8.300 nan 0.000 0.477 43 E N -0.477 119.790 120.200 0.112 0.000 2.494 43 E HA 0.153 4.378 4.350 -0.208 0.000 0.193 43 E C 1.412 177.984 176.600 -0.046 0.000 1.074 43 E CA 0.441 56.847 56.400 0.010 0.000 0.867 43 E CB -0.295 29.456 29.700 0.086 0.000 0.924 43 E HN 0.655 nan 8.360 nan 0.000 0.502 44 G N 1.929 110.697 108.800 -0.053 0.000 2.175 44 G HA2 -0.300 3.535 3.960 -0.208 0.000 0.244 44 G HA3 -0.300 3.535 3.960 -0.208 0.000 0.244 44 G C 0.242 175.141 174.900 -0.001 0.000 0.982 44 G CA -0.355 44.721 45.100 -0.040 0.000 0.641 44 G HN 0.179 nan 8.290 nan 0.000 0.527 45 R N 0.983 121.480 120.500 -0.005 0.000 2.537 45 R HA 0.413 4.628 4.340 -0.208 0.000 0.280 45 R C 0.779 177.118 176.300 0.065 0.000 1.058 45 R CA 0.547 56.651 56.100 0.006 0.000 1.057 45 R CB 0.865 31.062 30.300 -0.172 0.000 0.973 45 R HN 0.248 nan 8.270 nan 0.000 0.438 46 S N 3.655 119.449 115.700 0.156 0.000 2.498 46 S HA 0.099 4.444 4.470 -0.208 0.000 0.281 46 S C 0.143 174.884 174.600 0.234 0.000 1.265 46 S CA -0.566 57.735 58.200 0.168 0.000 1.071 46 S CB 0.176 63.471 63.200 0.157 0.000 0.894 46 S HN 0.520 nan 8.310 nan 0.000 0.491 47 I N 6.581 127.259 120.570 0.181 0.000 2.390 47 I HA 0.471 4.516 4.170 -0.208 0.000 0.283 47 I C -0.583 175.664 176.117 0.216 0.000 1.016 47 I CA -0.687 60.739 61.300 0.209 0.000 1.151 47 I CB 0.476 38.578 38.000 0.171 0.000 1.293 47 I HN 0.707 nan 8.210 nan 0.000 0.458 48 K N 6.792 127.315 120.400 0.205 0.000 2.281 48 K HA 0.624 4.819 4.320 -0.208 0.000 0.242 48 K C -1.519 175.210 176.600 0.214 0.000 0.971 48 K CA -0.720 55.660 56.287 0.156 0.000 0.834 48 K CB 1.954 34.475 32.500 0.035 0.000 1.181 48 K HN 0.545 nan 8.250 nan 0.000 0.435 49 Y N -1.242 119.093 120.300 0.057 0.000 2.644 49 Y HA 0.603 5.027 4.550 -0.210 0.000 0.338 49 Y C -1.409 174.516 175.900 0.040 0.000 1.119 49 Y CA -1.574 56.561 58.100 0.058 0.000 1.060 49 Y CB 1.272 39.779 38.460 0.079 0.000 1.294 49 Y HN 0.351 nan 8.280 nan 0.000 0.472 50 L N 2.252 123.549 121.223 0.123 0.000 2.334 50 L HA 0.623 4.839 4.340 -0.208 0.000 0.272 50 L C -0.342 176.607 176.870 0.131 0.000 1.020 50 L CA -1.088 53.765 54.840 0.022 0.000 0.812 50 L CB 1.849 43.919 42.059 0.018 0.000 1.264 50 L HN 0.709 nan 8.230 nan 0.000 0.439 51 R N 3.315 123.849 120.500 0.057 0.000 2.352 51 R HA 0.483 4.698 4.340 -0.208 0.000 0.304 51 R C -1.004 175.359 176.300 0.106 0.000 1.104 51 R CA -0.443 55.735 56.100 0.129 0.000 0.991 51 R CB 1.109 31.466 30.300 0.095 0.000 1.140 51 R HN 0.505 nan 8.270 nan 0.000 0.540 52 I N 1.582 122.245 120.570 0.154 0.000 2.325 52 I HA 0.213 4.258 4.170 -0.208 0.000 0.291 52 I C 0.291 176.524 176.117 0.194 0.000 1.019 52 I CA 0.044 61.419 61.300 0.125 0.000 1.302 52 I CB 1.468 39.508 38.000 0.066 0.000 1.401 52 I HN 0.395 nan 8.210 nan 0.000 0.485 53 S N 2.927 118.704 115.700 0.127 0.000 2.542 53 S HA 0.232 4.577 4.470 -0.208 0.000 0.276 53 S C 0.396 175.045 174.600 0.082 0.000 1.148 53 S CA -0.436 57.839 58.200 0.126 0.000 0.886 53 S CB 1.461 64.727 63.200 0.109 0.000 1.109 53 S HN 0.754 nan 8.310 nan 0.000 0.458 54 T N 1.330 115.931 114.554 0.079 0.000 3.129 54 T HA 0.222 4.447 4.350 -0.208 0.000 0.251 54 T C 0.855 175.583 174.700 0.047 0.000 1.117 54 T CA 0.625 62.759 62.100 0.056 0.000 1.034 54 T CB -0.121 68.779 68.868 0.053 0.000 0.968 54 T HN 0.679 nan 8.240 nan 0.000 0.526 55 Q N -0.514 119.305 119.800 0.032 0.000 5.088 55 Q HA -0.168 4.048 4.340 -0.208 0.000 0.255 55 Q C -0.182 175.830 176.000 0.021 0.000 1.881 55 Q CA 1.919 57.736 55.803 0.025 0.000 0.685 55 Q CB -1.889 26.863 28.738 0.022 0.000 0.549 55 Q HN 0.687 nan 8.270 nan 0.000 0.884 56 D N 0.839 121.252 120.400 0.022 0.000 2.393 56 D HA 0.491 5.006 4.640 -0.208 0.000 0.232 56 D C 0.843 177.153 176.300 0.015 0.000 1.192 56 D CA 0.845 54.856 54.000 0.018 0.000 0.882 56 D CB 0.752 41.563 40.800 0.019 0.000 1.038 56 D HN 0.327 nan 8.370 nan 0.000 0.499 57 A N 2.863 125.691 122.820 0.012 0.000 2.209 57 A HA -0.074 4.121 4.320 -0.208 0.000 0.212 57 A C 2.050 179.637 177.584 0.005 0.000 1.158 57 A CA 1.077 53.119 52.037 0.010 0.000 0.742 57 A CB -0.397 18.608 19.000 0.009 0.000 0.790 57 A HN 0.562 nan 8.150 nan 0.000 0.472 58 S N -0.134 115.570 115.700 0.005 0.000 2.453 58 S HA -0.014 4.331 4.470 -0.208 0.000 0.231 58 S C 0.782 175.381 174.600 -0.002 0.000 1.005 58 S CA 0.347 58.548 58.200 0.002 0.000 0.949 58 S CB -0.250 62.953 63.200 0.004 0.000 0.774 58 S HN 0.538 nan 8.310 nan 0.000 0.510 59 K N 3.471 123.869 120.400 -0.002 0.000 2.322 59 K HA 0.325 4.520 4.320 -0.208 0.000 0.283 59 K C -2.596 173.987 176.600 -0.028 0.000 1.042 59 K CA -2.023 54.256 56.287 -0.012 0.000 0.958 59 K CB 0.395 32.893 32.500 -0.003 0.000 0.984 59 K HN 0.261 nan 8.250 nan 0.000 0.473 60 P HA 0.053 nan 4.420 nan 0.000 0.274 60 P C -0.619 176.613 177.300 -0.115 0.000 1.231 60 P CA -0.370 62.690 63.100 -0.067 0.000 0.790 60 P CB 0.828 32.481 31.700 -0.078 0.000 0.951 61 V N 2.623 122.481 119.914 -0.094 0.000 2.435 61 V HA 0.251 4.246 4.120 -0.208 0.000 0.290 61 V C 0.290 176.299 176.094 -0.142 0.000 1.030 61 V CA -0.646 61.587 62.300 -0.113 0.000 0.881 61 V CB 1.947 33.758 31.823 -0.020 0.000 0.983 61 V HN 0.253 nan 8.190 nan 0.000 0.445 62 V N 5.972 125.732 119.914 -0.256 0.000 2.350 62 V HA 0.431 4.426 4.120 -0.208 0.000 0.285 62 V C -0.039 176.056 176.094 0.001 0.000 1.014 62 V CA -0.295 61.875 62.300 -0.217 0.000 0.831 62 V CB 1.416 32.872 31.823 -0.613 0.000 1.000 62 V HN 0.895 nan 8.190 nan 0.000 0.433 63 M N 5.967 125.618 119.600 0.085 0.000 2.318 63 M HA 0.665 5.020 4.480 -0.208 0.000 0.347 63 M C -0.743 175.568 176.300 0.018 0.000 1.175 63 M CA -0.231 55.139 55.300 0.116 0.000 1.075 63 M CB 1.360 34.090 32.600 0.217 0.000 1.614 63 M HN 0.733 nan 8.290 nan 0.000 0.456 64 M N 4.979 124.598 119.600 0.032 0.000 2.378 64 M HA 0.424 4.779 4.480 -0.208 0.000 0.289 64 M C -1.988 174.289 176.300 -0.039 0.000 1.136 64 M CA -0.374 54.907 55.300 -0.032 0.000 0.917 64 M CB 2.428 35.095 32.600 0.111 0.000 1.669 64 M HN 0.833 nan 8.290 nan 0.000 0.461 65 Q N 2.256 121.995 119.800 -0.101 0.000 2.462 65 Q HA 0.848 5.063 4.340 -0.208 0.000 0.285 65 Q C -1.760 174.213 176.000 -0.046 0.000 1.035 65 Q CA -0.899 54.878 55.803 -0.043 0.000 0.799 65 Q CB 2.450 31.172 28.738 -0.028 0.000 1.452 65 Q HN 0.777 nan 8.270 nan 0.000 0.404 66 S N 0.235 115.922 115.700 -0.022 0.000 2.638 66 S HA 0.593 4.938 4.470 -0.208 0.000 0.274 66 S C -0.027 174.550 174.600 -0.039 0.000 1.157 66 S CA -0.724 57.453 58.200 -0.037 0.000 0.826 66 S CB 1.169 64.374 63.200 0.007 0.000 1.139 66 S HN 1.018 nan 8.310 nan 0.000 0.474 67 L N -0.198 121.003 121.223 -0.036 0.000 4.089 67 L HA -0.169 4.046 4.340 -0.208 0.000 0.408 67 L C 1.037 177.928 176.870 0.036 0.000 1.184 67 L CA 0.283 55.121 54.840 -0.004 0.000 0.947 67 L CB -1.438 40.540 42.059 -0.136 0.000 2.066 67 L HN 0.754 nan 8.230 nan 0.000 0.851 68 L N 0.024 121.230 121.223 -0.029 0.000 2.046 68 L HA -0.052 4.163 4.340 -0.208 0.000 0.208 68 L C 1.362 178.278 176.870 0.076 0.000 1.077 68 L CA 2.056 56.894 54.840 -0.004 0.000 0.747 68 L CB -0.259 41.744 42.059 -0.093 0.000 0.896 68 L HN 0.307 nan 8.230 nan 0.000 0.432 69 H N -1.324 117.833 119.070 0.144 0.000 2.787 69 H HA 0.132 4.563 4.556 -0.209 0.000 0.275 69 H C 1.629 177.077 175.328 0.200 0.000 1.183 69 H CA -0.180 55.970 56.048 0.170 0.000 1.290 69 H CB 0.518 30.403 29.762 0.206 0.000 1.438 69 H HN 0.449 nan 8.280 nan 0.000 0.487 70 C N 2.117 121.642 119.300 0.375 0.000 2.401 70 C HA -0.176 4.159 4.460 -0.208 0.000 0.286 70 C C 2.322 177.673 174.990 0.602 0.000 1.332 70 C CA 0.698 60.008 59.018 0.488 0.000 1.795 70 C CB -0.982 27.082 27.740 0.541 0.000 1.922 70 C HN 0.833 nan 8.230 nan 0.000 0.520 71 R N 1.574 122.283 120.500 0.348 0.000 2.275 71 R HA 0.137 4.352 4.340 -0.208 0.000 0.199 71 R C 0.497 176.884 176.300 0.145 0.000 0.989 71 R CA 0.628 56.806 56.100 0.130 0.000 1.016 71 R CB -0.582 29.606 30.300 -0.186 0.000 0.918 71 R HN 0.584 nan 8.270 nan 0.000 0.473 72 E N 1.199 121.607 120.200 0.347 0.000 1.972 72 E HA -0.019 4.206 4.350 -0.208 0.000 0.292 72 E C -0.305 176.639 176.600 0.574 0.000 1.193 72 E CA -0.508 56.185 56.400 0.489 0.000 1.228 72 E CB 0.033 30.023 29.700 0.483 0.000 1.167 72 E HN 0.343 nan 8.360 nan 0.000 0.479 73 W N 0.551 122.053 121.300 0.337 0.000 2.374 73 W HA -0.139 4.390 4.660 -0.218 0.000 0.288 73 W C 1.920 178.606 176.519 0.277 0.000 1.218 73 W CA 0.171 57.717 57.345 0.335 0.000 1.245 73 W CB -0.728 28.934 29.460 0.337 0.000 1.126 73 W HN 0.272 nan 8.180 nan 0.000 0.545 74 V N 1.472 121.692 119.914 0.509 0.000 3.241 74 V HA -0.218 3.777 4.120 -0.208 0.000 0.269 74 V C 2.221 178.500 176.094 0.309 0.000 1.151 74 V CA 2.418 64.952 62.300 0.390 0.000 1.158 74 V CB -0.816 31.255 31.823 0.414 0.000 0.764 74 V HN 0.332 nan 8.190 nan 0.000 0.508 75 T N -2.574 112.159 114.554 0.297 0.000 2.985 75 T HA -0.118 4.107 4.350 -0.208 0.000 0.266 75 T C 1.814 176.605 174.700 0.152 0.000 1.076 75 T CA 1.301 63.528 62.100 0.213 0.000 1.135 75 T CB -0.230 68.744 68.868 0.177 0.000 0.890 75 T HN 0.374 nan 8.240 nan 0.000 0.480 76 L N 2.545 123.855 121.223 0.145 0.000 2.027 76 L HA 0.195 4.411 4.340 -0.208 0.000 0.206 76 L C -0.867 176.096 176.870 0.155 0.000 1.074 76 L CA 1.552 56.452 54.840 0.100 0.000 0.745 76 L CB -1.221 40.863 42.059 0.042 0.000 0.898 76 L HN 0.102 nan 8.230 nan 0.000 0.433 77 P HA -0.207 nan 4.420 nan 0.000 0.216 77 P C 1.556 178.999 177.300 0.238 0.000 1.153 77 P CA 2.168 65.427 63.100 0.265 0.000 0.858 77 P CB -0.224 31.615 31.700 0.231 0.000 0.789 78 A N -1.388 121.523 122.820 0.151 0.000 1.877 78 A HA -0.210 3.985 4.320 -0.208 0.000 0.216 78 A C 2.455 180.117 177.584 0.130 0.000 1.186 78 A CA 2.493 54.597 52.037 0.111 0.000 0.620 78 A CB -1.880 17.178 19.000 0.096 0.000 0.822 78 A HN 0.184 nan 8.150 nan 0.000 0.443 79 T N -1.085 113.538 114.554 0.115 0.000 2.951 79 T HA 0.011 4.236 4.350 -0.208 0.000 0.268 79 T C 1.604 176.362 174.700 0.097 0.000 1.073 79 T CA 1.070 63.225 62.100 0.091 0.000 1.134 79 T CB -0.300 68.611 68.868 0.072 0.000 0.884 79 T HN 0.161 nan 8.240 nan 0.000 0.479 80 L N -0.094 121.224 121.223 0.159 0.000 2.240 80 L HA 0.199 4.414 4.340 -0.208 0.000 0.211 80 L C 1.796 178.825 176.870 0.264 0.000 1.106 80 L CA 1.343 56.296 54.840 0.188 0.000 0.793 80 L CB -0.846 41.318 42.059 0.176 0.000 0.927 80 L HN 0.374 nan 8.230 nan 0.000 0.446 81 Y N -0.236 120.147 120.300 0.138 0.000 2.263 81 Y HA -0.146 4.283 4.550 -0.201 0.000 0.292 81 Y C 2.387 178.060 175.900 -0.377 0.000 1.130 81 Y CA 1.260 59.324 58.100 -0.060 0.000 1.179 81 Y CB -0.060 38.230 38.460 -0.284 0.000 0.998 81 Y HN 0.146 nan 8.280 nan 0.000 0.532 82 A N 0.331 122.965 122.820 -0.311 0.000 1.940 82 A HA -0.198 3.997 4.320 -0.208 0.000 0.219 82 A C 2.206 179.392 177.584 -0.663 0.000 1.176 82 A CA 2.002 53.557 52.037 -0.804 0.000 0.631 82 A CB -1.091 17.724 19.000 -0.309 0.000 0.814 82 A HN 0.571 nan 8.150 nan 0.000 0.446 83 I N -1.317 119.068 120.570 -0.308 0.000 2.315 83 I HA -0.252 3.793 4.170 -0.208 0.000 0.248 83 I C 2.583 178.540 176.117 -0.266 0.000 1.117 83 I CA 1.563 62.725 61.300 -0.231 0.000 1.404 83 I CB -0.503 37.468 38.000 -0.048 0.000 1.071 83 I HN 0.568 nan 8.210 nan 0.000 0.419 84 H N 1.870 120.746 119.070 -0.323 0.000 2.357 84 H HA -0.116 4.312 4.556 -0.214 0.000 0.301 84 H C 1.793 176.841 175.328 -0.466 0.000 1.082 84 H CA 1.291 57.150 56.048 -0.316 0.000 1.342 84 H CB 0.300 29.946 29.762 -0.193 0.000 1.389 84 H HN 0.120 nan 8.280 nan 0.000 0.511 85 K N 0.656 120.617 120.400 -0.733 0.000 2.296 85 K HA 0.035 4.230 4.320 -0.208 0.000 0.200 85 K C 2.336 178.640 176.600 -0.493 0.000 1.048 85 K CA 0.227 56.111 56.287 -0.671 0.000 0.966 85 K CB 0.221 32.260 32.500 -0.768 0.000 0.754 85 K HN 0.375 nan 8.250 nan 0.000 0.466 86 L N 0.003 120.898 121.223 -0.547 0.000 2.446 86 L HA -0.014 4.201 4.340 -0.208 0.000 0.219 86 L C 1.778 178.414 176.870 -0.391 0.000 1.116 86 L CA 0.254 54.829 54.840 -0.442 0.000 0.844 86 L CB 0.191 41.898 42.059 -0.587 0.000 0.970 86 L HN -0.169 nan 8.230 nan 0.000 0.457 87 V N -1.595 118.045 119.914 -0.456 0.000 3.054 87 V HA 0.060 4.055 4.120 -0.208 0.000 0.227 87 V C 1.965 177.636 176.094 -0.705 0.000 1.252 87 V CA 0.039 61.998 62.300 -0.569 0.000 1.279 87 V CB 0.333 31.829 31.823 -0.545 0.000 1.118 87 V HN -0.008 nan 8.190 nan 0.000 0.504 88 I N 0.707 120.918 120.570 -0.599 0.000 2.162 88 I HA -0.011 4.034 4.170 -0.208 0.000 0.238 88 I C 0.931 176.783 176.117 -0.442 0.000 1.076 88 I CA 1.721 62.725 61.300 -0.492 0.000 1.353 88 I CB -0.483 37.329 38.000 -0.313 0.000 1.063 88 I HN 0.368 nan 8.210 nan 0.000 0.408 89 D N 1.246 121.288 120.400 -0.597 0.000 2.483 89 D HA 0.219 4.734 4.640 -0.208 0.000 0.281 89 D C -0.597 175.513 176.300 -0.318 0.000 1.174 89 D CA -0.180 53.566 54.000 -0.424 0.000 0.938 89 D CB 0.383 40.896 40.800 -0.478 0.000 1.002 89 D HN -0.218 nan 8.370 nan 0.000 0.501 90 V N 3.141 122.913 119.914 -0.236 0.000 2.364 90 V HA 0.124 4.119 4.120 -0.208 0.000 0.252 90 V C 1.733 177.782 176.094 -0.074 0.000 1.075 90 V CA 0.391 62.597 62.300 -0.157 0.000 1.033 90 V CB 0.147 31.886 31.823 -0.141 0.000 1.116 90 V HN 0.578 nan 8.190 nan 0.000 0.488 91 T N 0.457 114.990 114.554 -0.034 0.000 3.060 91 T HA 0.224 4.449 4.350 -0.208 0.000 0.249 91 T C 0.447 175.167 174.700 0.034 0.000 1.079 91 T CA -0.023 62.084 62.100 0.010 0.000 1.013 91 T CB 0.121 69.012 68.868 0.038 0.000 0.975 91 T HN 0.626 nan 8.240 nan 0.000 0.518 92 E N 2.352 122.579 120.200 0.046 0.000 2.402 92 E HA 0.284 4.509 4.350 -0.208 0.000 0.244 92 E C -0.556 176.077 176.600 0.054 0.000 0.945 92 E CA -0.447 55.988 56.400 0.058 0.000 0.774 92 E CB 1.375 31.126 29.700 0.086 0.000 1.296 92 E HN 0.378 nan 8.360 nan 0.000 0.414 93 S N 1.297 117.020 115.700 0.040 0.000 4.027 93 S HA 0.131 4.476 4.470 -0.208 0.000 0.188 93 S C 1.181 175.819 174.600 0.062 0.000 1.230 93 S CA -0.048 58.176 58.200 0.040 0.000 0.920 93 S CB 0.339 63.555 63.200 0.027 0.000 1.577 93 S HN 0.538 nan 8.310 nan 0.000 0.445 94 A N 2.650 125.487 122.820 0.028 0.000 1.929 94 A HA 0.285 4.480 4.320 -0.208 0.000 0.216 94 A C 2.376 179.970 177.584 0.017 0.000 1.176 94 A CA 1.123 53.169 52.037 0.016 0.000 0.628 94 A CB -1.141 17.867 19.000 0.014 0.000 0.816 94 A HN 1.033 nan 8.150 nan 0.000 0.444 95 A N -0.319 122.515 122.820 0.024 0.000 1.968 95 A HA 0.297 4.492 4.320 -0.208 0.000 0.217 95 A C 2.392 179.987 177.584 0.019 0.000 1.169 95 A CA 1.632 53.681 52.037 0.020 0.000 0.638 95 A CB -0.735 18.279 19.000 0.023 0.000 0.812 95 A HN 0.927 nan 8.150 nan 0.000 0.446 96 A N -0.069 122.765 122.820 0.023 0.000 1.968 96 A HA 0.437 4.632 4.320 -0.208 0.000 0.217 96 A C 1.552 179.137 177.584 0.002 0.000 1.169 96 A CA 0.953 53.000 52.037 0.018 0.000 0.638 96 A CB -0.803 18.214 19.000 0.028 0.000 0.812 96 A HN 1.043 nan 8.150 nan 0.000 0.446 97 A N 1.475 124.293 122.820 -0.002 0.000 2.444 97 A HA 0.369 4.564 4.320 -0.208 0.000 0.287 97 A C 1.108 178.692 177.584 -0.000 0.000 1.195 97 A CA 0.346 52.377 52.037 -0.011 0.000 0.858 97 A CB -0.241 18.754 19.000 -0.008 0.000 1.117 97 A HN 0.700 nan 8.150 nan 0.000 0.521 98 D N 2.276 122.715 120.400 0.064 0.000 7.710 98 D HA -0.357 4.158 4.640 -0.208 0.000 0.207 98 D C 1.010 177.385 176.300 0.125 0.000 2.179 98 D CA 2.573 56.616 54.000 0.073 0.000 0.302 98 D CB -0.954 39.876 40.800 0.050 0.000 0.264 98 D HN 0.580 nan 8.370 nan 0.000 1.132 99 L N 0.439 121.765 121.223 0.171 0.000 2.217 99 L HA 0.005 4.220 4.340 -0.208 0.000 0.211 99 L C 2.774 179.921 176.870 0.461 0.000 1.107 99 L CA 1.379 56.417 54.840 0.331 0.000 0.783 99 L CB -0.442 41.818 42.059 0.335 0.000 0.919 99 L HN 0.311 nan 8.230 nan 0.000 0.442 100 I N -4.484 116.243 120.570 0.262 0.000 2.867 100 I HA 0.035 4.080 4.170 -0.208 0.000 0.265 100 I C 2.094 178.327 176.117 0.193 0.000 1.162 100 I CA 0.561 62.005 61.300 0.241 0.000 1.471 100 I CB -0.382 37.665 38.000 0.078 0.000 1.123 100 I HN 0.053 nan 8.210 nan 0.000 0.440 101 N N 2.085 120.863 118.700 0.131 0.000 2.171 101 N HA -0.085 4.530 4.740 -0.208 0.000 0.184 101 N C 1.302 176.863 175.510 0.084 0.000 1.021 101 N CA 1.269 54.373 53.050 0.091 0.000 0.854 101 N CB -0.338 38.186 38.487 0.062 0.000 0.994 101 N HN 0.462 nan 8.380 nan 0.000 0.426 102 N N 0.199 118.952 118.700 0.088 0.000 2.353 102 N HA 0.171 4.787 4.740 -0.208 0.000 0.185 102 N C -0.081 175.443 175.510 0.024 0.000 1.098 102 N CA 0.192 53.271 53.050 0.049 0.000 0.872 102 N CB 1.379 39.886 38.487 0.034 0.000 0.970 102 N HN 0.252 nan 8.380 nan 0.000 0.467 103 I N 0.553 121.154 120.570 0.053 0.000 2.582 103 I HA 0.206 4.251 4.170 -0.208 0.000 0.292 103 I C -0.967 175.114 176.117 -0.061 0.000 1.066 103 I CA -0.893 60.347 61.300 -0.100 0.000 1.053 103 I CB 2.298 40.118 38.000 -0.300 0.000 1.241 103 I HN -0.342 nan 8.210 nan 0.000 0.421 104 D N 5.019 125.330 120.400 -0.147 0.000 2.198 104 D HA 0.370 4.885 4.640 -0.208 0.000 0.245 104 D C -1.240 175.002 176.300 -0.098 0.000 1.079 104 D CA 0.144 54.139 54.000 -0.007 0.000 0.854 104 D CB 1.111 41.922 40.800 0.019 0.000 1.148 104 D HN 0.174 nan 8.370 nan 0.000 0.456 105 W N 2.060 123.405 121.300 0.076 0.000 2.689 105 W HA 0.586 5.105 4.660 -0.234 0.000 0.340 105 W C -0.148 176.436 176.519 0.107 0.000 1.060 105 W CA -0.708 56.691 57.345 0.090 0.000 1.218 105 W CB 1.023 30.537 29.460 0.091 0.000 1.410 105 W HN 0.066 nan 8.180 nan 0.000 0.528 106 I N 4.067 124.845 120.570 0.347 0.000 2.447 106 I HA 0.412 4.457 4.170 -0.208 0.000 0.287 106 I C -0.690 175.589 176.117 0.271 0.000 1.023 106 I CA -0.786 60.692 61.300 0.297 0.000 1.083 106 I CB 1.045 39.176 38.000 0.217 0.000 1.245 106 I HN 0.223 nan 8.210 nan 0.000 0.434 107 I N 7.137 127.868 120.570 0.268 0.000 2.447 107 I HA 0.314 4.359 4.170 -0.208 0.000 0.287 107 I C -1.080 175.161 176.117 0.207 0.000 1.023 107 I CA -0.755 60.663 61.300 0.196 0.000 1.083 107 I CB 2.358 40.446 38.000 0.146 0.000 1.245 107 I HN 0.324 nan 8.210 nan 0.000 0.434 108 L N 9.999 131.312 121.223 0.149 0.000 2.337 108 L HA 0.532 4.747 4.340 -0.208 0.000 0.269 108 L C -2.153 174.779 176.870 0.103 0.000 1.018 108 L CA -1.701 53.231 54.840 0.154 0.000 0.876 108 L CB 0.986 43.109 42.059 0.106 0.000 1.236 108 L HN 0.211 nan 8.230 nan 0.000 0.436 109 P HA -0.099 nan 4.420 nan 0.000 0.213 109 P C -0.205 177.111 177.300 0.026 0.000 1.170 109 P CA 1.056 64.194 63.100 0.064 0.000 0.898 109 P CB 0.141 31.887 31.700 0.075 0.000 0.787 110 V N -0.237 119.709 119.914 0.054 0.000 2.257 110 V HA 0.425 4.420 4.120 -0.208 0.000 0.269 110 V C 1.139 177.285 176.094 0.087 0.000 1.040 110 V CA -0.146 62.173 62.300 0.031 0.000 0.813 110 V CB 0.147 32.038 31.823 0.113 0.000 1.065 110 V HN 0.047 nan 8.190 nan 0.000 0.457 111 A N 3.495 126.355 122.820 0.067 0.000 2.119 111 A HA 0.031 4.226 4.320 -0.208 0.000 0.216 111 A C 1.133 178.786 177.584 0.115 0.000 1.152 111 A CA 0.875 52.973 52.037 0.100 0.000 0.708 111 A CB -0.200 18.858 19.000 0.096 0.000 0.805 111 A HN 0.750 nan 8.150 nan 0.000 0.460 112 N N -0.355 118.413 118.700 0.112 0.000 2.791 112 N HA 0.169 4.785 4.740 -0.208 0.000 0.265 112 N C -2.200 173.400 175.510 0.149 0.000 1.580 112 N CA -1.494 51.645 53.050 0.148 0.000 0.809 112 N CB 1.259 39.864 38.487 0.197 0.000 1.178 112 N HN 0.010 nan 8.380 nan 0.000 0.499 113 P HA -0.118 nan 4.420 nan 0.000 0.216 113 P C 0.425 177.677 177.300 -0.081 0.000 1.153 113 P CA 1.206 64.240 63.100 -0.111 0.000 0.848 113 P CB 0.439 31.874 31.700 -0.441 0.000 0.787 114 D N 0.078 120.468 120.400 -0.015 0.000 2.104 114 D HA -0.116 4.399 4.640 -0.208 0.000 0.194 114 D C 2.375 178.760 176.300 0.141 0.000 0.994 114 D CA 1.836 55.861 54.000 0.040 0.000 0.830 114 D CB -1.180 39.670 40.800 0.083 0.000 0.959 114 D HN 0.228 nan 8.370 nan 0.000 0.452 115 G N -0.449 108.507 108.800 0.261 0.000 2.402 115 G HA2 -0.296 3.539 3.960 -0.208 0.000 0.216 115 G HA3 -0.296 3.539 3.960 -0.208 0.000 0.216 115 G C 1.591 176.779 174.900 0.481 0.000 1.162 115 G CA 0.421 45.785 45.100 0.440 0.000 0.777 115 G HN 0.226 nan 8.290 nan 0.000 0.539 116 Y N 1.331 121.794 120.300 0.272 0.000 2.165 116 Y HA -0.132 4.298 4.550 -0.200 0.000 0.286 116 Y C 2.820 178.854 175.900 0.224 0.000 1.155 116 Y CA 1.230 59.492 58.100 0.269 0.000 1.164 116 Y CB -0.369 38.172 38.460 0.136 0.000 0.978 116 Y HN 0.051 nan 8.280 nan 0.000 0.513 117 V N -0.313 119.657 119.914 0.094 0.000 2.453 117 V HA -0.275 3.720 4.120 -0.208 0.000 0.247 117 V C 2.467 178.634 176.094 0.121 0.000 1.048 117 V CA 2.171 64.458 62.300 -0.021 0.000 1.049 117 V CB -0.804 31.009 31.823 -0.016 0.000 0.672 117 V HN 0.552 nan 8.190 nan 0.000 0.457 118 H N 0.828 119.936 119.070 0.063 0.000 2.389 118 H HA -0.139 4.291 4.556 -0.209 0.000 0.299 118 H C 2.399 177.794 175.328 0.113 0.000 1.081 118 H CA 1.945 58.003 56.048 0.017 0.000 1.345 118 H CB 0.193 29.873 29.762 -0.136 0.000 1.393 118 H HN 0.609 nan 8.280 nan 0.000 0.520 119 T N -2.184 112.514 114.554 0.241 0.000 2.995 119 T HA -0.105 4.120 4.350 -0.208 0.000 0.269 119 T C 1.913 176.837 174.700 0.373 0.000 1.091 119 T CA 0.669 62.945 62.100 0.293 0.000 1.128 119 T CB -0.803 68.419 68.868 0.591 0.000 0.891 119 T HN 0.208 nan 8.240 nan 0.000 0.492 120 F N 2.188 122.203 119.950 0.107 0.000 2.259 120 F HA 0.299 4.699 4.527 -0.213 0.000 0.298 120 F C 1.779 177.586 175.800 0.013 0.000 1.088 120 F CA 0.593 58.621 58.000 0.046 0.000 1.358 120 F CB 0.226 39.117 39.000 -0.181 0.000 1.040 120 F HN 0.393 nan 8.300 nan 0.000 0.505 121 G N -0.278 108.591 108.800 0.115 0.000 3.881 121 G HA2 0.501 4.337 3.960 -0.208 0.000 0.319 121 G HA3 0.501 4.337 3.960 -0.208 0.000 0.319 121 G C -0.155 174.698 174.900 -0.080 0.000 1.472 121 G CA 0.101 45.213 45.100 0.020 0.000 0.851 121 G HN 0.523 nan 8.290 nan 0.000 0.495 122 G N 0.979 109.693 108.800 -0.144 0.000 2.272 122 G HA2 0.037 3.872 3.960 -0.208 0.000 0.068 122 G HA3 0.037 3.872 3.960 -0.208 0.000 0.068 122 G C -1.268 173.466 174.900 -0.276 0.000 1.073 122 G CA -0.380 44.569 45.100 -0.250 0.000 1.154 122 G HN 0.334 nan 8.290 nan 0.000 0.429 123 D N 1.274 121.395 120.400 -0.466 0.000 2.398 123 D HA 0.269 4.784 4.640 -0.208 0.000 0.250 123 D C 1.684 177.925 176.300 -0.099 0.000 1.287 123 D CA -0.327 53.562 54.000 -0.186 0.000 0.992 123 D CB 1.175 41.981 40.800 0.010 0.000 1.071 123 D HN 0.396 nan 8.370 nan 0.000 0.514 124 R N 3.019 123.404 120.500 -0.192 0.000 2.117 124 R HA -0.197 4.018 4.340 -0.208 0.000 0.243 124 R C 0.912 177.036 176.300 -0.294 0.000 1.143 124 R CA 1.645 57.538 56.100 -0.345 0.000 0.968 124 R CB -0.573 29.328 30.300 -0.664 0.000 0.863 124 R HN 0.557 nan 8.270 nan 0.000 0.444 125 Y N -1.101 119.179 120.300 -0.033 0.000 2.495 125 Y HA 0.080 4.503 4.550 -0.211 0.000 0.293 125 Y C 0.292 176.196 175.900 0.008 0.000 1.186 125 Y CA -1.199 56.856 58.100 -0.076 0.000 1.266 125 Y CB 0.050 38.472 38.460 -0.064 0.000 1.101 125 Y HN 0.101 nan 8.280 nan 0.000 0.517 126 W N 3.482 124.830 121.300 0.080 0.000 2.190 126 W HA 0.057 4.592 4.660 -0.209 0.000 0.330 126 W C 0.700 177.276 176.519 0.096 0.000 1.299 126 W CA 0.163 57.583 57.345 0.126 0.000 1.215 126 W CB 0.836 30.454 29.460 0.263 0.000 1.147 126 W HN 0.311 nan 8.180 nan 0.000 0.563 127 R N 2.339 122.594 120.500 -0.409 0.000 2.492 127 R HA 0.227 4.442 4.340 -0.208 0.000 0.219 127 R C 0.228 176.440 176.300 -0.145 0.000 0.886 127 R CA -0.297 55.677 56.100 -0.210 0.000 1.003 127 R CB 0.303 30.389 30.300 -0.357 0.000 1.345 127 R HN 0.176 nan 8.270 nan 0.000 0.631 128 K N 1.952 122.033 120.400 -0.531 0.000 2.155 128 K HA 0.113 4.308 4.320 -0.208 0.000 0.237 128 K C 0.055 176.814 176.600 0.265 0.000 1.040 128 K CA -0.516 55.683 56.287 -0.147 0.000 0.912 128 K CB 0.299 32.617 32.500 -0.303 0.000 1.137 128 K HN 0.104 nan 8.250 nan 0.000 0.498 129 N N 0.422 119.291 118.700 0.282 0.000 2.381 129 N HA 0.055 4.670 4.740 -0.208 0.000 0.289 129 N C -0.063 175.670 175.510 0.372 0.000 1.288 129 N CA -0.141 53.098 53.050 0.316 0.000 0.960 129 N CB 0.349 38.942 38.487 0.177 0.000 1.116 129 N HN 0.262 nan 8.380 nan 0.000 0.557 130 R N -0.903 119.685 120.500 0.146 0.000 2.865 130 R HA 0.400 4.616 4.340 -0.208 0.000 0.370 130 R C -0.616 175.527 176.300 -0.261 0.000 1.168 130 R CA -0.593 55.505 56.100 -0.005 0.000 1.058 130 R CB -0.432 29.833 30.300 -0.058 0.000 1.419 130 R HN 0.672 nan 8.270 nan 0.000 0.580 131 A N 1.170 123.741 122.820 -0.414 0.000 2.409 131 A HA 0.363 4.558 4.320 -0.208 0.000 0.262 131 A C 0.485 177.732 177.584 -0.561 0.000 1.113 131 A CA -0.097 51.315 52.037 -1.042 0.000 0.790 131 A CB 0.267 18.875 19.000 -0.654 0.000 1.046 131 A HN 0.288 nan 8.150 nan 0.000 0.496 132 T N 1.372 115.570 114.554 -0.594 0.000 2.794 132 T HA 0.537 4.763 4.350 -0.208 0.000 0.280 132 T C 0.206 174.910 174.700 0.007 0.000 0.987 132 T CA -0.298 61.742 62.100 -0.100 0.000 0.993 132 T CB 0.730 69.642 68.868 0.073 0.000 0.939 132 T HN 1.482 nan 8.240 nan 0.000 0.449 133 M N 1.875 121.472 119.600 -0.005 0.000 7.150 133 M HA -0.200 4.155 4.480 -0.208 0.000 0.169 133 M C 0.174 176.474 176.300 -0.001 0.000 0.603 133 M CA 0.533 55.822 55.300 -0.018 0.000 1.297 133 M CB -0.267 32.306 32.600 -0.046 0.000 0.532 133 M HN 1.243 nan 8.290 nan 0.000 0.206 134 A N 4.405 127.224 122.820 -0.001 0.000 2.537 134 A HA 0.426 4.622 4.320 -0.208 0.000 0.260 134 A C 1.493 179.080 177.584 0.005 0.000 1.082 134 A CA 0.898 52.938 52.037 0.005 0.000 0.765 134 A CB -0.996 18.005 19.000 0.003 0.000 1.019 134 A HN 2.396 nan 8.150 nan 0.000 0.507 135 G N 2.578 111.384 108.800 0.010 0.000 2.189 135 G HA2 -0.353 3.482 3.960 -0.208 0.000 0.267 135 G HA3 -0.353 3.482 3.960 -0.208 0.000 0.267 135 G C 0.365 175.270 174.900 0.008 0.000 0.975 135 G CA 0.539 45.645 45.100 0.010 0.000 0.644 135 G HN 1.686 nan 8.290 nan 0.000 0.537 136 N N -1.816 116.888 118.700 0.007 0.000 2.725 136 N HA -0.227 4.388 4.740 -0.208 0.000 0.251 136 N C 1.279 176.790 175.510 0.002 0.000 1.031 136 N CA 0.591 53.644 53.050 0.004 0.000 0.720 136 N CB -0.664 37.827 38.487 0.007 0.000 0.930 136 N HN 0.579 nan 8.380 nan 0.000 0.543 137 L N -0.803 120.420 121.223 -0.000 0.000 2.012 137 L HA -0.075 4.140 4.340 -0.208 0.000 0.210 137 L C 0.549 177.427 176.870 0.013 0.000 1.073 137 L CA 1.820 56.662 54.840 0.003 0.000 0.748 137 L CB 0.163 42.219 42.059 -0.004 0.000 0.891 137 L HN 0.527 nan 8.230 nan 0.000 0.431 138 c N 0.207 118.808 118.600 0.002 0.000 2.456 138 c HA 0.708 5.153 4.570 -0.208 0.000 0.325 138 c C 0.195 174.300 174.090 0.025 0.000 1.217 138 c CA -0.896 55.445 56.329 0.019 0.000 1.687 138 c CB 0.900 43.387 42.510 -0.038 0.000 2.270 138 c HN 0.491 nan 8.230 nan 0.000 0.499 139 M N 1.531 121.198 119.600 0.112 0.000 2.755 139 M HA 0.831 5.186 4.480 -0.208 0.000 0.273 139 M C -0.253 176.207 176.300 0.266 0.000 1.278 139 M CA -0.113 55.257 55.300 0.117 0.000 0.819 139 M CB 1.597 34.227 32.600 0.050 0.000 1.694 139 M HN 1.253 nan 8.290 nan 0.000 0.460 140 G N 0.479 109.406 108.800 0.211 0.000 2.722 140 G HA2 0.101 3.936 3.960 -0.208 0.000 0.686 140 G HA3 0.101 3.936 3.960 -0.208 0.000 0.686 140 G C -1.542 173.500 174.900 0.237 0.000 1.282 140 G CA -0.586 44.672 45.100 0.263 0.000 0.817 140 G HN 0.958 nan 8.290 nan 0.000 0.605 141 V N 2.253 122.278 119.914 0.185 0.000 2.555 141 V HA 0.512 4.507 4.120 -0.208 0.000 0.302 141 V C 0.036 176.190 176.094 0.101 0.000 1.038 141 V CA -0.594 61.803 62.300 0.161 0.000 0.887 141 V CB 1.926 33.785 31.823 0.060 0.000 0.991 141 V HN 0.925 nan 8.190 nan 0.000 0.434 142 D N 3.471 123.923 120.400 0.088 0.000 2.342 142 D HA 0.153 4.668 4.640 -0.208 0.000 0.260 142 D C 1.038 177.438 176.300 0.165 0.000 1.278 142 D CA 0.169 54.248 54.000 0.132 0.000 0.910 142 D CB 1.032 41.900 40.800 0.114 0.000 1.079 142 D HN 0.468 nan 8.370 nan 0.000 0.496 143 L N 3.420 124.760 121.223 0.196 0.000 2.265 143 L HA -0.120 4.095 4.340 -0.208 0.000 0.215 143 L C 1.643 178.691 176.870 0.297 0.000 1.117 143 L CA 0.477 55.426 54.840 0.182 0.000 0.782 143 L CB -0.275 41.893 42.059 0.183 0.000 0.914 143 L HN 0.308 nan 8.230 nan 0.000 0.441 144 N N 0.128 118.985 118.700 0.262 0.000 2.370 144 N HA -0.028 4.587 4.740 -0.208 0.000 0.198 144 N C 0.982 176.641 175.510 0.249 0.000 1.156 144 N CA 0.318 53.516 53.050 0.248 0.000 0.839 144 N CB 0.246 38.783 38.487 0.084 0.000 0.989 144 N HN 0.152 nan 8.380 nan 0.000 0.468 145 R N -1.203 119.440 120.500 0.238 0.000 2.541 145 R HA 0.210 4.425 4.340 -0.208 0.000 0.332 145 R C 0.220 176.651 176.300 0.218 0.000 0.951 145 R CA -0.074 56.126 56.100 0.166 0.000 1.136 145 R CB -0.266 30.086 30.300 0.086 0.000 1.449 145 R HN 0.053 nan 8.270 nan 0.000 0.531 146 N N 0.159 118.975 118.700 0.193 0.000 2.235 146 N HA 0.138 4.753 4.740 -0.208 0.000 0.209 146 N C -0.745 174.469 175.510 -0.494 0.000 1.122 146 N CA 0.009 53.062 53.050 0.006 0.000 0.845 146 N CB 0.244 38.642 38.487 -0.148 0.000 1.004 146 N HN -0.113 nan 8.380 nan 0.000 0.499 147 F N -1.359 118.392 119.950 -0.332 0.000 2.378 147 F HA 0.408 4.814 4.527 -0.202 0.000 0.325 147 F C 1.860 177.357 175.800 -0.506 0.000 1.097 147 F CA -0.754 56.781 58.000 -0.775 0.000 1.079 147 F CB 1.109 39.922 39.000 -0.312 0.000 1.240 147 F HN -0.062 nan 8.300 nan 0.000 0.519 148 G N 1.413 109.971 108.800 -0.403 0.000 2.679 148 G HA2 -0.104 3.731 3.960 -0.208 0.000 0.212 148 G HA3 -0.104 3.731 3.960 -0.208 0.000 0.212 148 G C 0.729 175.792 174.900 0.272 0.000 1.137 148 G CA 0.012 45.155 45.100 0.072 0.000 0.787 148 G HN 0.376 nan 8.290 nan 0.000 0.534 149 M N 1.572 121.363 119.600 0.320 0.000 2.455 149 M HA 0.157 4.513 4.480 -0.208 0.000 0.331 149 M C 0.238 176.596 176.300 0.097 0.000 1.481 149 M CA 0.096 55.499 55.300 0.173 0.000 1.362 149 M CB -1.345 31.350 32.600 0.159 0.000 1.564 149 M HN 0.380 nan 8.290 nan 0.000 0.458 150 N N 2.248 120.988 118.700 0.066 0.000 2.758 150 N HA -0.235 4.380 4.740 -0.208 0.000 0.248 150 N C -0.531 175.025 175.510 0.077 0.000 1.076 150 N CA 0.736 53.811 53.050 0.040 0.000 0.696 150 N CB -1.188 37.285 38.487 -0.024 0.000 0.979 150 N HN 0.773 nan 8.380 nan 0.000 0.550 154 T N -2.133 112.280 114.554 -0.234 0.000 3.035 154 T HA 0.512 4.738 4.350 -0.208 0.000 0.259 154 T C 1.347 176.014 174.700 -0.055 0.000 1.078 154 T CA 1.421 63.459 62.100 -0.103 0.000 1.132 154 T CB 0.535 69.367 68.868 -0.060 0.000 0.900 154 T HN 1.069 nan 8.240 nan 0.000 0.480 155 A N 1.245 124.032 122.820 -0.055 0.000 3.308 155 A HA 0.712 4.907 4.320 -0.208 0.000 0.275 155 A C 0.173 177.757 177.584 0.001 0.000 0.950 155 A CA -0.529 51.513 52.037 0.008 0.000 0.987 155 A CB 0.158 19.190 19.000 0.054 0.000 1.146 155 A HN 0.592 nan 8.150 nan 0.000 0.488 156 S N -1.158 114.529 115.700 -0.022 0.000 2.625 156 S HA 0.750 5.095 4.470 -0.208 0.000 0.271 156 S C -0.256 174.301 174.600 -0.072 0.000 1.161 156 S CA -0.364 57.814 58.200 -0.036 0.000 0.820 156 S CB 1.170 64.338 63.200 -0.054 0.000 1.137 156 S HN 0.868 nan 8.310 nan 0.000 0.470 157 S N -0.208 115.412 115.700 -0.134 0.000 2.601 157 S HA 0.523 4.868 4.470 -0.208 0.000 0.271 157 S C 0.496 174.917 174.600 -0.297 0.000 1.305 157 S CA -0.443 57.674 58.200 -0.138 0.000 1.022 157 S CB 0.787 63.948 63.200 -0.064 0.000 0.940 157 S HN 0.673 nan 8.310 nan 0.000 0.525 158 S N 1.775 117.398 115.700 -0.128 0.000 2.539 158 S HA 0.233 4.578 4.470 -0.208 0.000 0.221 158 S C 0.277 174.876 174.600 -0.002 0.000 0.987 158 S CA -0.344 57.839 58.200 -0.028 0.000 0.929 158 S CB 0.360 63.596 63.200 0.060 0.000 0.832 158 S HN 0.611 nan 8.310 nan 0.000 0.492 159 S N 0.915 116.534 115.700 -0.134 0.000 2.525 159 S HA 0.380 4.726 4.470 -0.208 0.000 0.290 159 S C 1.074 175.254 174.600 -0.699 0.000 1.152 159 S CA -0.649 57.355 58.200 -0.326 0.000 1.072 159 S CB 1.165 64.255 63.200 -0.184 0.000 1.027 159 S HN 0.047 nan 8.310 nan 0.000 0.500 160 V N 3.801 123.146 119.914 -0.948 0.000 3.041 160 V HA -0.051 3.944 4.120 -0.208 0.000 0.260 160 V C 1.908 177.770 176.094 -0.388 0.000 1.105 160 V CA 0.908 62.580 62.300 -1.047 0.000 1.125 160 V CB -0.797 30.587 31.823 -0.731 0.000 0.730 160 V HN 0.999 nan 8.190 nan 0.000 0.479 161 c N -0.460 117.978 118.600 -0.269 0.000 2.514 161 c HA 0.108 4.553 4.570 -0.208 0.000 0.271 161 c C 1.817 175.841 174.090 -0.109 0.000 1.399 161 c CA -0.030 56.221 56.329 -0.130 0.000 1.765 161 c CB -0.719 41.730 42.510 -0.101 0.000 1.893 161 c HN 0.500 nan 8.230 nan 0.000 0.531 162 S N 0.922 116.544 115.700 -0.130 0.000 2.592 162 S HA 0.080 4.425 4.470 -0.208 0.000 0.271 162 S C 0.776 175.322 174.600 -0.090 0.000 1.326 162 S CA -0.238 57.905 58.200 -0.094 0.000 1.024 162 S CB 0.406 63.560 63.200 -0.076 0.000 0.921 162 S HN 0.386 nan 8.310 nan 0.000 0.527 163 D N 1.600 121.928 120.400 -0.121 0.000 2.347 163 D HA -0.000 4.515 4.640 -0.208 0.000 0.215 163 D C 1.283 177.515 176.300 -0.113 0.000 0.976 163 D CA 1.039 54.933 54.000 -0.176 0.000 0.884 163 D CB -0.002 40.669 40.800 -0.215 0.000 0.915 163 D HN 0.718 nan 8.370 nan 0.000 0.526 164 T N -1.849 112.673 114.554 -0.053 0.000 3.248 164 T HA 0.122 4.347 4.350 -0.208 0.000 0.271 164 T C 0.279 174.987 174.700 0.014 0.000 1.005 164 T CA -0.758 61.330 62.100 -0.019 0.000 0.902 164 T CB -0.708 68.137 68.868 -0.038 0.000 1.102 164 T HN -0.188 nan 8.240 nan 0.000 0.548 165 F N 4.980 124.844 119.950 -0.142 0.000 2.578 165 F HA 0.216 4.618 4.527 -0.208 0.000 0.381 165 F C 1.361 177.112 175.800 -0.082 0.000 1.069 165 F CA -1.155 56.730 58.000 -0.192 0.000 1.231 165 F CB 0.614 39.535 39.000 -0.131 0.000 1.086 165 F HN 0.396 nan 8.300 nan 0.000 0.564 166 H N 3.852 122.615 119.070 -0.511 0.000 2.548 166 H HA 0.427 4.857 4.556 -0.209 0.000 0.268 166 H C 1.140 176.240 175.328 -0.380 0.000 0.975 166 H CA -0.291 55.519 56.048 -0.397 0.000 1.195 166 H CB -0.848 28.564 29.762 -0.584 0.000 1.397 166 H HN 0.845 nan 8.280 nan 0.000 0.572 167 G N 0.409 108.580 108.800 -1.049 0.000 2.728 167 G HA2 -0.269 3.566 3.960 -0.208 0.000 0.294 167 G HA3 -0.269 3.566 3.960 -0.208 0.000 0.294 167 G C 0.620 175.571 174.900 0.085 0.000 1.342 167 G CA -0.180 44.610 45.100 -0.517 0.000 0.866 167 G HN 0.376 nan 8.290 nan 0.000 0.534 168 R N 0.351 120.909 120.500 0.096 0.000 2.073 168 R HA 0.188 4.403 4.340 -0.208 0.000 0.234 168 R C 1.698 177.974 176.300 -0.040 0.000 1.134 168 R CA 2.125 58.299 56.100 0.123 0.000 0.952 168 R CB -0.333 29.997 30.300 0.049 0.000 0.850 168 R HN 1.271 nan 8.270 nan 0.000 0.433 169 S N -1.816 113.631 115.700 -0.420 0.000 2.661 169 S HA 0.581 4.926 4.470 -0.208 0.000 0.268 169 S C -1.213 172.490 174.600 -1.496 0.000 1.162 169 S CA -0.801 56.665 58.200 -1.224 0.000 0.817 169 S CB 1.234 64.036 63.200 -0.663 0.000 1.141 169 S HN 0.162 nan 8.310 nan 0.000 0.477 170 A N 0.208 121.986 122.820 -1.736 0.000 2.488 170 A HA 0.599 4.794 4.320 -0.208 0.000 0.249 170 A C 0.156 177.368 177.584 -0.619 0.000 1.083 170 A CA -0.165 51.112 52.037 -1.267 0.000 0.768 170 A CB -1.465 17.046 19.000 -0.815 0.000 1.017 170 A HN 1.600 nan 8.150 nan 0.000 0.496 171 F N 1.218 120.867 119.950 -0.502 0.000 3.074 171 F HA -0.298 4.103 4.527 -0.211 0.000 0.287 171 F C 1.840 177.464 175.800 -0.293 0.000 0.932 171 F CA 0.796 58.552 58.000 -0.408 0.000 0.995 171 F CB -2.136 36.635 39.000 -0.383 0.000 0.966 171 F HN 0.740 nan 8.300 nan 0.000 0.721 172 S N -2.278 113.314 115.700 -0.179 0.000 2.461 172 S HA -0.012 4.333 4.470 -0.208 0.000 0.228 172 S C 0.698 175.284 174.600 -0.023 0.000 1.005 172 S CA 0.542 58.681 58.200 -0.103 0.000 0.942 172 S CB 0.191 63.315 63.200 -0.127 0.000 0.776 172 S HN 0.322 nan 8.310 nan 0.000 0.514 173 E N 2.317 122.497 120.200 -0.033 0.000 2.277 173 E HA 0.301 4.526 4.350 -0.208 0.000 0.274 173 E C -1.824 174.801 176.600 0.043 0.000 1.022 173 E CA -2.820 53.597 56.400 0.029 0.000 0.853 173 E CB 0.881 30.588 29.700 0.012 0.000 1.086 173 E HN 0.150 nan 8.360 nan 0.000 0.397 174 P HA -0.123 nan 4.420 nan 0.000 0.218 174 P C 0.503 177.843 177.300 0.066 0.000 1.149 174 P CA 1.140 64.285 63.100 0.076 0.000 0.817 174 P CB 0.587 32.350 31.700 0.106 0.000 0.785 175 E N 0.706 120.954 120.200 0.081 0.000 2.072 175 E HA -0.128 4.097 4.350 -0.208 0.000 0.191 175 E C 2.363 179.002 176.600 0.066 0.000 0.985 175 E CA 1.963 58.415 56.400 0.087 0.000 0.801 175 E CB -0.839 28.927 29.700 0.110 0.000 0.750 175 E HN 0.379 nan 8.360 nan 0.000 0.452 176 S N -0.451 115.242 115.700 -0.012 0.000 2.428 176 S HA -0.019 4.326 4.470 -0.208 0.000 0.230 176 S C 2.074 176.659 174.600 -0.024 0.000 1.014 176 S CA 0.896 58.996 58.200 -0.165 0.000 0.957 176 S CB -0.114 62.759 63.200 -0.545 0.000 0.784 176 S HN 0.037 nan 8.310 nan 0.000 0.499 177 S N 1.954 117.656 115.700 0.003 0.000 2.368 177 S HA -0.063 4.282 4.470 -0.208 0.000 0.224 177 S C 2.199 176.752 174.600 -0.079 0.000 1.029 177 S CA 1.293 59.447 58.200 -0.076 0.000 0.988 177 S CB -0.694 62.477 63.200 -0.048 0.000 0.838 177 S HN 0.708 nan 8.310 nan 0.000 0.462 178 V N 0.777 120.689 119.914 -0.002 0.000 2.407 178 V HA -0.109 3.886 4.120 -0.208 0.000 0.248 178 V C 1.880 177.986 176.094 0.020 0.000 1.055 178 V CA 1.530 63.842 62.300 0.020 0.000 1.049 178 V CB -1.025 30.835 31.823 0.062 0.000 0.662 178 V HN 0.451 nan 8.190 nan 0.000 0.455 179 I N 0.209 120.824 120.570 0.076 0.000 2.286 179 I HA -0.178 3.867 4.170 -0.208 0.000 0.248 179 I C 2.978 179.185 176.117 0.149 0.000 1.115 179 I CA 2.084 63.477 61.300 0.156 0.000 1.392 179 I CB -0.502 37.716 38.000 0.363 0.000 1.065 179 I HN 0.288 nan 8.210 nan 0.000 0.418 180 R N 1.147 121.673 120.500 0.044 0.000 2.073 180 R HA -0.202 4.013 4.340 -0.208 0.000 0.234 180 R C 1.780 178.043 176.300 -0.062 0.000 1.134 180 R CA 2.116 58.152 56.100 -0.107 0.000 0.952 180 R CB -0.240 29.606 30.300 -0.757 0.000 0.850 180 R HN 0.295 nan 8.270 nan 0.000 0.433 181 D N 0.572 120.921 120.400 -0.085 0.000 2.144 181 D HA -0.146 4.369 4.640 -0.208 0.000 0.199 181 D C 1.977 178.275 176.300 -0.003 0.000 0.984 181 D CA 1.249 55.223 54.000 -0.044 0.000 0.834 181 D CB -0.176 40.604 40.800 -0.034 0.000 0.955 181 D HN 0.372 nan 8.370 nan 0.000 0.465 182 I N 0.612 121.176 120.570 -0.010 0.000 2.226 182 I HA -0.210 3.835 4.170 -0.208 0.000 0.245 182 I C 2.396 178.527 176.117 0.023 0.000 1.100 182 I CA 0.723 62.005 61.300 -0.030 0.000 1.374 182 I CB -0.164 37.728 38.000 -0.180 0.000 1.057 182 I HN -0.054 nan 8.210 nan 0.000 0.413 183 I N 0.868 121.475 120.570 0.060 0.000 2.226 183 I HA -0.267 3.778 4.170 -0.208 0.000 0.245 183 I C 2.819 178.961 176.117 0.041 0.000 1.100 183 I CA 1.316 62.660 61.300 0.074 0.000 1.374 183 I CB -0.439 37.632 38.000 0.117 0.000 1.057 183 I HN 0.180 nan 8.210 nan 0.000 0.413 184 A N 0.171 123.013 122.820 0.037 0.000 1.898 184 A HA -0.247 3.948 4.320 -0.208 0.000 0.216 184 A C 2.127 179.719 177.584 0.012 0.000 1.181 184 A CA 1.411 53.457 52.037 0.015 0.000 0.620 184 A CB -0.657 18.344 19.000 0.001 0.000 0.819 184 A HN 0.465 nan 8.150 nan 0.000 0.442 185 E N -0.004 120.209 120.200 0.022 0.000 2.499 185 E HA -0.189 4.036 4.350 -0.208 0.000 0.207 185 E C 0.825 177.445 176.600 0.033 0.000 1.175 185 E CA 0.920 57.338 56.400 0.031 0.000 0.932 185 E CB -0.315 29.415 29.700 0.050 0.000 0.906 185 E HN 0.662 nan 8.360 nan 0.000 0.556 186 R N -3.484 117.020 120.500 0.006 0.000 2.541 186 R HA -0.209 4.006 4.340 -0.208 0.000 0.394 186 R C 1.136 177.427 176.300 -0.016 0.000 0.315 186 R CA 1.086 57.178 56.100 -0.014 0.000 1.416 186 R CB -2.203 28.077 30.300 -0.034 0.000 1.875 186 R HN 0.134 nan 8.270 nan 0.000 0.241 187 N N 2.357 121.053 118.700 -0.008 0.000 2.289 187 N HA -0.108 4.507 4.740 -0.208 0.000 0.184 187 N C 1.176 176.683 175.510 -0.006 0.000 1.016 187 N CA 1.851 54.896 53.050 -0.008 0.000 0.872 187 N CB 0.050 38.535 38.487 -0.002 0.000 0.973 187 N HN 0.655 nan 8.380 nan 0.000 0.433 188 R N -1.277 119.223 120.500 -0.000 0.000 2.544 188 R HA 0.223 4.438 4.340 -0.208 0.000 0.426 188 R C -0.349 175.951 176.300 0.001 0.000 0.943 188 R CA -0.353 55.747 56.100 -0.001 0.000 1.162 188 R CB -0.687 29.613 30.300 -0.000 0.000 1.588 188 R HN 0.090 nan 8.270 nan 0.000 0.563 189 M N 1.870 121.475 119.600 0.008 0.000 2.251 189 M HA 0.241 4.596 4.480 -0.208 0.000 0.346 189 M C 0.637 176.958 176.300 0.035 0.000 1.499 189 M CA 0.295 55.609 55.300 0.023 0.000 1.128 189 M CB 1.319 33.943 32.600 0.040 0.000 1.809 189 M HN 0.409 nan 8.290 nan 0.000 0.464 190 A N 5.486 128.328 122.820 0.037 0.000 1.997 190 A HA 0.287 4.482 4.320 -0.208 0.000 0.212 190 A C 0.073 177.763 177.584 0.177 0.000 1.178 190 A CA 0.333 52.428 52.037 0.096 0.000 0.698 190 A CB 0.420 19.450 19.000 0.049 0.000 0.842 190 A HN 0.663 nan 8.150 nan 0.000 0.458 191 L N -1.881 119.417 121.223 0.124 0.000 2.482 191 L HA 0.627 4.842 4.340 -0.208 0.000 0.263 191 L C -1.718 175.283 176.870 0.218 0.000 0.957 191 L CA -0.803 54.150 54.840 0.188 0.000 0.836 191 L CB 1.958 44.085 42.059 0.113 0.000 1.324 191 L HN 0.249 nan 8.230 nan 0.000 0.406 192 Y N 5.060 125.435 120.300 0.125 0.000 2.361 192 Y HA 0.776 5.216 4.550 -0.184 0.000 0.337 192 Y C -1.801 174.204 175.900 0.175 0.000 0.965 192 Y CA -0.815 57.354 58.100 0.116 0.000 1.091 192 Y CB 1.573 40.081 38.460 0.079 0.000 1.182 192 Y HN 0.556 nan 8.280 nan 0.000 0.450 193 L N 6.095 127.108 121.223 -0.350 0.000 2.376 193 L HA 0.362 4.577 4.340 -0.208 0.000 0.275 193 L C -1.327 175.334 176.870 -0.347 0.000 0.987 193 L CA -0.826 53.919 54.840 -0.158 0.000 0.828 193 L CB 1.781 43.800 42.059 -0.066 0.000 1.249 193 L HN 0.591 nan 8.230 nan 0.000 0.409 194 D N 4.482 124.830 120.400 -0.086 0.000 2.454 194 D HA 0.362 4.877 4.640 -0.208 0.000 0.225 194 D C -0.330 176.081 176.300 0.185 0.000 1.081 194 D CA -0.213 53.797 54.000 0.016 0.000 0.864 194 D CB 0.832 41.761 40.800 0.215 0.000 1.040 194 D HN 0.289 nan 8.370 nan 0.000 0.517 195 I N 4.998 125.596 120.570 0.046 0.000 2.363 195 I HA 0.157 4.202 4.170 -0.208 0.000 0.292 195 I C 0.796 176.944 176.117 0.051 0.000 1.075 195 I CA -0.206 61.168 61.300 0.124 0.000 1.333 195 I CB 0.419 38.449 38.000 0.049 0.000 1.415 195 I HN 0.310 nan 8.210 nan 0.000 0.502 196 H N 3.874 123.100 119.070 0.259 0.000 2.771 196 H HA 0.582 5.009 4.556 -0.215 0.000 0.344 196 H C -0.410 175.112 175.328 0.324 0.000 1.260 196 H CA -0.804 55.412 56.048 0.280 0.000 1.276 196 H CB 2.367 32.286 29.762 0.263 0.000 1.881 196 H HN 0.515 nan 8.280 nan 0.000 0.615 197 S N 0.917 116.929 115.700 0.521 0.000 2.750 197 S HA 0.493 4.839 4.470 -0.208 0.000 0.276 197 S C -1.149 173.794 174.600 0.572 0.000 1.165 197 S CA -0.869 57.632 58.200 0.501 0.000 1.047 197 S CB 0.048 63.557 63.200 0.515 0.000 1.056 197 S HN 0.545 nan 8.310 nan 0.000 0.481 198 F N 0.043 120.114 119.950 0.203 0.000 2.608 198 F HA 0.937 5.334 4.527 -0.218 0.000 0.309 198 F C 0.353 176.144 175.800 -0.016 0.000 1.103 198 F CA -0.117 57.895 58.000 0.020 0.000 0.954 198 F CB 1.332 40.219 39.000 -0.188 0.000 1.267 198 F HN 0.870 nan 8.300 nan 0.000 0.444 199 G N 0.311 109.136 108.800 0.042 0.000 3.897 199 G HA2 0.146 3.981 3.960 -0.208 0.000 0.207 199 G HA3 0.146 3.981 3.960 -0.208 0.000 0.207 199 G C -0.042 174.768 174.900 -0.150 0.000 0.872 199 G CA 0.055 45.099 45.100 -0.095 0.000 0.872 199 G HN 1.427 nan 8.290 nan 0.000 0.442 200 S N 0.130 115.681 115.700 -0.249 0.000 3.791 200 S HA -0.129 4.216 4.470 -0.208 0.000 0.393 200 S C 0.013 174.099 174.600 -0.857 0.000 0.936 200 S CA 1.565 59.311 58.200 -0.757 0.000 1.234 200 S CB -1.989 60.892 63.200 -0.532 0.000 0.891 200 S HN 1.513 nan 8.310 nan 0.000 0.519 201 M N -1.047 118.251 119.600 -0.503 0.000 2.520 201 M HA 0.683 5.038 4.480 -0.208 0.000 0.283 201 M C -1.213 175.098 176.300 0.018 0.000 1.237 201 M CA -0.901 54.302 55.300 -0.163 0.000 0.885 201 M CB 1.828 34.367 32.600 -0.100 0.000 1.727 201 M HN 0.074 nan 8.290 nan 0.000 0.468 202 I N 3.764 124.350 120.570 0.027 0.000 2.382 202 I HA 0.426 4.471 4.170 -0.208 0.000 0.285 202 I C -1.036 175.125 176.117 0.073 0.000 1.007 202 I CA -0.751 60.504 61.300 -0.075 0.000 1.142 202 I CB 1.426 39.254 38.000 -0.287 0.000 1.289 202 I HN 0.477 nan 8.210 nan 0.000 0.453 203 L N 7.014 128.317 121.223 0.134 0.000 2.313 203 L HA 0.645 4.860 4.340 -0.208 0.000 0.268 203 L C -0.337 176.681 176.870 0.246 0.000 1.010 203 L CA -0.805 54.080 54.840 0.076 0.000 0.814 203 L CB 1.188 43.243 42.059 -0.006 0.000 1.304 203 L HN 0.591 nan 8.230 nan 0.000 0.441 204 Y N -1.764 118.598 120.300 0.104 0.000 2.914 204 Y HA 0.800 5.220 4.550 -0.217 0.000 0.327 204 Y C 0.246 176.102 175.900 -0.073 0.000 1.440 204 Y CA -0.320 57.769 58.100 -0.019 0.000 1.086 204 Y CB 0.832 39.243 38.460 -0.082 0.000 1.544 204 Y HN 0.821 nan 8.280 nan 0.000 0.442 205 G N -0.060 108.809 108.800 0.116 0.000 2.680 205 G HA2 0.143 3.978 3.960 -0.208 0.000 0.222 205 G HA3 0.143 3.978 3.960 -0.208 0.000 0.222 205 G C -1.777 172.879 174.900 -0.407 0.000 1.460 205 G CA -0.074 44.988 45.100 -0.063 0.000 1.275 205 G HN 1.207 nan 8.290 nan 0.000 0.506 206 Y N 0.755 121.056 120.300 0.002 0.000 2.273 206 Y HA 0.522 4.948 4.550 -0.205 0.000 0.316 206 Y C 0.871 176.752 175.900 -0.031 0.000 1.294 206 Y CA -0.455 57.636 58.100 -0.015 0.000 1.198 206 Y CB 0.654 39.097 38.460 -0.029 0.000 1.299 206 Y HN 1.333 nan 8.280 nan 0.000 0.413 210 G N 0.190 108.706 108.800 -0.473 0.000 2.259 210 G HA2 -0.201 3.634 3.960 -0.208 0.000 0.217 210 G HA3 -0.201 3.634 3.960 -0.208 0.000 0.217 210 G C -0.323 174.378 174.900 -0.331 0.000 1.001 210 G CA 0.029 44.706 45.100 -0.705 0.000 0.627 210 G HN 0.412 nan 8.290 nan 0.000 0.501 211 V N 2.875 122.681 119.914 -0.179 0.000 2.572 211 V HA 0.452 4.447 4.120 -0.208 0.000 0.291 211 V C 1.078 177.203 176.094 0.051 0.000 1.039 211 V CA 0.048 62.321 62.300 -0.046 0.000 1.055 211 V CB 1.308 33.123 31.823 -0.014 0.000 0.969 211 V HN 0.367 nan 8.190 nan 0.000 0.482 212 L N 7.389 128.646 121.223 0.057 0.000 2.357 212 L HA 0.486 4.701 4.340 -0.208 0.000 0.273 212 L C -1.769 175.148 176.870 0.078 0.000 1.080 212 L CA -1.610 53.276 54.840 0.077 0.000 0.803 212 L CB 1.405 43.524 42.059 0.100 0.000 1.174 212 L HN 0.502 nan 8.230 nan 0.000 0.443 213 P HA 0.226 nan 4.420 nan 0.000 0.276 213 P C 0.203 177.495 177.300 -0.013 0.000 1.261 213 P CA -0.549 62.551 63.100 -0.001 0.000 0.800 213 P CB 0.909 32.506 31.700 -0.172 0.000 1.066 214 S N 0.074 115.761 115.700 -0.021 0.000 2.370 214 S HA -0.181 4.164 4.470 -0.208 0.000 0.226 214 S C 1.182 175.755 174.600 -0.045 0.000 1.033 214 S CA 1.759 59.943 58.200 -0.027 0.000 1.011 214 S CB -1.134 62.046 63.200 -0.033 0.000 0.852 214 S HN 0.763 nan 8.310 nan 0.000 0.457 215 N N 0.936 119.582 118.700 -0.089 0.000 2.466 215 N HA 0.478 5.093 4.740 -0.208 0.000 0.251 215 N C 1.042 176.502 175.510 -0.083 0.000 1.164 215 N CA 0.319 53.314 53.050 -0.092 0.000 0.888 215 N CB 0.311 38.694 38.487 -0.174 0.000 1.177 215 N HN 0.267 nan 8.380 nan 0.000 0.498 216 A N 1.213 124.001 122.820 -0.053 0.000 1.883 216 A HA -0.149 4.046 4.320 -0.208 0.000 0.217 216 A C 2.136 179.706 177.584 -0.024 0.000 1.186 216 A CA 1.033 53.049 52.037 -0.036 0.000 0.624 216 A CB -0.631 18.407 19.000 0.064 0.000 0.822 216 A HN 0.447 nan 8.150 nan 0.000 0.444 217 L N -0.982 120.250 121.223 0.015 0.000 2.079 217 L HA -0.279 3.936 4.340 -0.208 0.000 0.210 217 L C 2.879 179.782 176.870 0.056 0.000 1.081 217 L CA 1.747 56.610 54.840 0.038 0.000 0.752 217 L CB -0.782 41.293 42.059 0.028 0.000 0.896 217 L HN 0.507 nan 8.230 nan 0.000 0.433 218 Q N -0.074 119.764 119.800 0.062 0.000 2.079 218 Q HA -0.149 4.066 4.340 -0.208 0.000 0.200 218 Q C 2.432 178.529 176.000 0.162 0.000 0.974 218 Q CA 1.139 57.025 55.803 0.138 0.000 0.840 218 Q CB -0.118 28.770 28.738 0.249 0.000 0.898 218 Q HN 0.508 nan 8.270 nan 0.000 0.430 219 L N 0.021 121.276 121.223 0.054 0.000 2.012 219 L HA -0.241 3.974 4.340 -0.208 0.000 0.210 219 L C 2.693 179.486 176.870 -0.128 0.000 1.073 219 L CA 1.267 56.063 54.840 -0.073 0.000 0.748 219 L CB -0.616 41.104 42.059 -0.566 0.000 0.891 219 L HN 0.417 nan 8.230 nan 0.000 0.431 220 H N -0.117 118.780 119.070 -0.289 0.000 2.357 220 H HA -0.169 4.268 4.556 -0.199 0.000 0.301 220 H C 2.167 177.508 175.328 0.022 0.000 1.082 220 H CA 1.667 57.687 56.048 -0.048 0.000 1.342 220 H CB 0.143 29.963 29.762 0.097 0.000 1.389 220 H HN 0.165 nan 8.280 nan 0.000 0.511 221 L N 1.133 122.443 121.223 0.145 0.000 2.012 221 L HA -0.154 4.061 4.340 -0.208 0.000 0.210 221 L C 2.436 179.297 176.870 -0.015 0.000 1.073 221 L CA 1.477 56.365 54.840 0.081 0.000 0.748 221 L CB -0.802 41.292 42.059 0.058 0.000 0.891 221 L HN 0.253 nan 8.230 nan 0.000 0.431 222 I N -0.949 119.596 120.570 -0.043 0.000 2.439 222 I HA -0.152 3.893 4.170 -0.208 0.000 0.251 222 I C 2.429 178.412 176.117 -0.224 0.000 1.139 222 I CA 0.990 62.212 61.300 -0.130 0.000 1.438 222 I CB -1.025 36.882 38.000 -0.155 0.000 1.085 222 I HN 0.406 nan 8.210 nan 0.000 0.427 223 G N 0.803 109.455 108.800 -0.247 0.000 2.418 223 G HA2 -0.186 3.649 3.960 -0.208 0.000 0.217 223 G HA3 -0.186 3.649 3.960 -0.208 0.000 0.217 223 G C 1.694 176.434 174.900 -0.266 0.000 1.158 223 G CA 0.847 45.724 45.100 -0.371 0.000 0.771 223 G HN 0.245 nan 8.290 nan 0.000 0.545 224 V N 0.447 120.248 119.914 -0.189 0.000 2.427 224 V HA -0.215 3.780 4.120 -0.208 0.000 0.248 224 V C 2.849 178.882 176.094 -0.101 0.000 1.051 224 V CA 2.076 64.310 62.300 -0.110 0.000 1.048 224 V CB -0.513 31.304 31.823 -0.010 0.000 0.666 224 V HN 0.432 nan 8.190 nan 0.000 0.456 225 Q N -0.796 118.935 119.800 -0.115 0.000 2.119 225 Q HA -0.131 4.084 4.340 -0.208 0.000 0.201 225 Q C 2.280 178.191 176.000 -0.149 0.000 0.972 225 Q CA 1.539 57.273 55.803 -0.114 0.000 0.847 225 Q CB -0.191 28.479 28.738 -0.113 0.000 0.903 225 Q HN 0.571 nan 8.270 nan 0.000 0.433 226 M N -0.210 119.272 119.600 -0.197 0.000 2.200 226 M HA -0.087 4.269 4.480 -0.208 0.000 0.265 226 M C 2.351 178.499 176.300 -0.253 0.000 1.066 226 M CA 1.196 56.366 55.300 -0.217 0.000 1.127 226 M CB -0.236 32.226 32.600 -0.230 0.000 1.379 226 M HN 0.230 nan 8.290 nan 0.000 0.420 227 A N 0.312 122.980 122.820 -0.253 0.000 1.858 227 A HA -0.214 3.981 4.320 -0.208 0.000 0.216 227 A C 1.999 179.500 177.584 -0.139 0.000 1.190 227 A CA 1.586 53.482 52.037 -0.234 0.000 0.617 227 A CB -0.797 18.148 19.000 -0.091 0.000 0.827 227 A HN 0.536 nan 8.150 nan 0.000 0.443 228 Q N -0.810 118.935 119.800 -0.092 0.000 2.181 228 Q HA -0.131 4.084 4.340 -0.208 0.000 0.205 228 Q C 2.330 178.288 176.000 -0.071 0.000 0.980 228 Q CA 1.287 57.057 55.803 -0.055 0.000 0.862 228 Q CB -0.364 28.348 28.738 -0.043 0.000 0.905 228 Q HN 0.707 nan 8.270 nan 0.000 0.429 229 A N 0.559 123.312 122.820 -0.112 0.000 1.968 229 A HA -0.111 4.084 4.320 -0.208 0.000 0.217 229 A C 1.929 179.433 177.584 -0.133 0.000 1.169 229 A CA 0.866 52.829 52.037 -0.123 0.000 0.638 229 A CB -0.331 18.574 19.000 -0.157 0.000 0.812 229 A HN 0.278 nan 8.150 nan 0.000 0.446 230 I N -0.413 120.058 120.570 -0.166 0.000 2.333 230 I HA -0.128 3.917 4.170 -0.208 0.000 0.246 230 I C 1.372 177.470 176.117 -0.032 0.000 1.106 230 I CA 0.995 62.201 61.300 -0.156 0.000 1.411 230 I CB -0.425 37.370 38.000 -0.342 0.000 1.082 230 I HN 0.180 nan 8.210 nan 0.000 0.420 231 D N 0.823 121.221 120.400 -0.004 0.000 2.264 231 D HA -0.175 4.340 4.640 -0.208 0.000 0.208 231 D C 2.123 178.454 176.300 0.052 0.000 0.966 231 D CA 0.837 54.876 54.000 0.066 0.000 0.864 231 D CB -0.273 40.568 40.800 0.069 0.000 0.933 231 D HN 0.261 nan 8.370 nan 0.000 0.499 232 R N 0.897 121.410 120.500 0.021 0.000 2.189 232 R HA -0.046 4.169 4.340 -0.208 0.000 0.218 232 R C 0.541 176.874 176.300 0.056 0.000 1.074 232 R CA 0.626 56.743 56.100 0.028 0.000 0.991 232 R CB 0.294 30.597 30.300 0.004 0.000 0.883 232 R HN 0.108 nan 8.270 nan 0.000 0.457 233 V N -1.499 118.455 119.914 0.066 0.000 2.326 233 V HA 0.299 4.294 4.120 -0.208 0.000 0.254 233 V C 0.707 176.900 176.094 0.164 0.000 1.022 233 V CA -0.076 62.303 62.300 0.132 0.000 1.074 233 V CB 0.497 32.419 31.823 0.164 0.000 1.305 233 V HN 0.309 nan 8.190 nan 0.000 0.506 234 S N 2.601 118.336 115.700 0.059 0.000 2.409 234 S HA -0.306 4.039 4.470 -0.208 0.000 0.278 234 S C 0.941 175.544 174.600 0.005 0.000 1.400 234 S CA 2.592 60.800 58.200 0.014 0.000 1.598 234 S CB -0.866 62.329 63.200 -0.009 0.000 2.107 234 S HN 0.927 nan 8.310 nan 0.000 0.693 235 N N 1.722 120.453 118.700 0.052 0.000 2.493 235 N HA 0.362 4.978 4.740 -0.208 0.000 0.275 235 N C -0.162 175.383 175.510 0.058 0.000 1.186 235 N CA -0.205 52.877 53.050 0.053 0.000 0.978 235 N CB 0.858 39.417 38.487 0.119 0.000 1.184 235 N HN 0.724 nan 8.380 nan 0.000 0.487 236 K N -0.102 120.322 120.400 0.040 0.000 2.109 236 K HA 0.360 4.555 4.320 -0.208 0.000 0.243 236 K C -0.759 175.878 176.600 0.061 0.000 1.006 236 K CA -0.711 55.596 56.287 0.034 0.000 0.917 236 K CB 0.855 33.356 32.500 0.001 0.000 1.081 236 K HN 0.260 nan 8.250 nan 0.000 0.468 237 D N 0.541 120.978 120.400 0.061 0.000 2.362 237 D HA 0.055 4.570 4.640 -0.208 0.000 0.242 237 D C -0.515 175.844 176.300 0.098 0.000 1.132 237 D CA 0.138 54.203 54.000 0.107 0.000 0.907 237 D CB 0.324 41.173 40.800 0.083 0.000 1.195 237 D HN 0.323 nan 8.370 nan 0.000 0.429 238 Y N 0.591 120.896 120.300 0.008 0.000 2.425 238 Y HA 0.140 4.571 4.550 -0.199 0.000 0.331 238 Y C 0.799 176.685 175.900 -0.023 0.000 1.157 238 Y CA 0.218 58.309 58.100 -0.014 0.000 1.372 238 Y CB 0.451 38.882 38.460 -0.047 0.000 1.253 238 Y HN 0.108 nan 8.280 nan 0.000 0.536 239 I N 4.037 124.620 120.570 0.022 0.000 2.440 239 I HA 0.338 4.383 4.170 -0.208 0.000 0.294 239 I C -0.782 175.358 176.117 0.037 0.000 0.995 239 I CA -0.748 60.566 61.300 0.023 0.000 1.306 239 I CB 1.109 39.094 38.000 -0.024 0.000 1.407 239 I HN 0.170 nan 8.210 nan 0.000 0.501 240 V N 4.153 124.086 119.914 0.032 0.000 2.604 240 V HA 0.960 4.955 4.120 -0.208 0.000 0.305 240 V C 0.251 176.385 176.094 0.066 0.000 1.043 240 V CA -0.328 61.960 62.300 -0.020 0.000 0.888 240 V CB 1.424 33.116 31.823 -0.218 0.000 0.995 240 V HN 1.063 nan 8.190 nan 0.000 0.429 241 G N 2.993 111.810 108.800 0.028 0.000 2.324 241 G HA2 0.230 4.065 3.960 -0.208 0.000 0.293 241 G HA3 0.230 4.065 3.960 -0.208 0.000 0.293 241 G C -1.387 173.144 174.900 -0.615 0.000 1.297 241 G CA -0.859 44.222 45.100 -0.032 0.000 0.853 241 G HN 0.799 nan 8.290 nan 0.000 0.535 242 N N -0.639 117.731 118.700 -0.550 0.000 2.479 242 N HA 0.255 4.870 4.740 -0.208 0.000 0.257 242 N C 1.820 177.167 175.510 -0.273 0.000 1.232 242 N CA -0.083 52.625 53.050 -0.570 0.000 0.920 242 N CB 0.511 38.800 38.487 -0.330 0.000 1.105 242 N HN 0.413 nan 8.380 nan 0.000 0.444 243 I N 1.623 122.065 120.570 -0.212 0.000 2.127 243 I HA -0.246 3.799 4.170 -0.208 0.000 0.241 243 I C 1.727 177.822 176.117 -0.036 0.000 1.075 243 I CA 1.178 62.427 61.300 -0.085 0.000 1.334 243 I CB -0.355 37.630 38.000 -0.024 0.000 1.040 243 I HN 0.614 nan 8.210 nan 0.000 0.405 244 F N 1.237 121.068 119.950 -0.197 0.000 2.134 244 F HA -0.259 4.142 4.527 -0.210 0.000 0.299 244 F C 2.686 178.421 175.800 -0.108 0.000 1.097 244 F CA 1.811 59.696 58.000 -0.191 0.000 1.264 244 F CB -0.279 38.562 39.000 -0.266 0.000 1.001 244 F HN 0.109 nan 8.300 nan 0.000 0.479 245 H N -0.730 118.372 119.070 0.052 0.000 2.363 245 H HA -0.042 4.388 4.556 -0.209 0.000 0.301 245 H C 2.522 177.793 175.328 -0.095 0.000 1.074 245 H CA 1.858 57.897 56.048 -0.015 0.000 1.354 245 H CB -0.837 28.950 29.762 0.041 0.000 1.397 245 H HN 0.222 nan 8.280 nan 0.000 0.516 246 V N 0.456 120.393 119.914 0.040 0.000 2.302 246 V HA -0.100 3.895 4.120 -0.208 0.000 0.243 246 V C 2.293 178.359 176.094 -0.048 0.000 1.036 246 V CA 1.157 63.450 62.300 -0.012 0.000 1.020 246 V CB -0.345 31.463 31.823 -0.025 0.000 0.657 246 V HN 0.097 nan 8.190 nan 0.000 0.453 247 L N -2.666 118.519 121.223 -0.063 0.000 2.575 247 L HA 0.339 4.554 4.340 -0.208 0.000 0.188 247 L C 0.229 177.083 176.870 -0.028 0.000 1.290 247 L CA 0.204 55.017 54.840 -0.045 0.000 2.165 247 L CB -0.008 42.028 42.059 -0.037 0.000 1.984 247 L HN 0.259 nan 8.230 nan 0.000 1.006 248 Y N -1.309 118.875 120.300 -0.195 0.000 2.689 248 Y HA 0.563 4.987 4.550 -0.210 0.000 0.333 248 Y C -0.564 175.237 175.900 -0.166 0.000 1.208 248 Y CA -1.244 56.702 58.100 -0.257 0.000 1.055 248 Y CB 1.369 39.728 38.460 -0.168 0.000 1.304 248 Y HN 0.246 nan 8.280 nan 0.000 0.455 249 A N 1.948 124.576 122.820 -0.319 0.000 2.546 249 A HA 0.549 4.744 4.320 -0.208 0.000 0.243 249 A C -0.548 177.144 177.584 0.179 0.000 1.063 249 A CA 0.868 52.969 52.037 0.108 0.000 0.757 249 A CB -0.860 18.234 19.000 0.158 0.000 0.991 249 A HN 1.310 nan 8.150 nan 0.000 0.503 250 A N 2.266 125.174 122.820 0.148 0.000 2.574 250 A HA 0.813 5.008 4.320 -0.208 0.000 0.297 250 A C -0.186 177.447 177.584 0.081 0.000 1.062 250 A CA 0.125 52.224 52.037 0.103 0.000 0.686 250 A CB 1.232 20.283 19.000 0.086 0.000 1.285 250 A HN 2.193 nan 8.150 nan 0.000 0.403 251 S N -0.288 115.445 115.700 0.054 0.000 2.627 251 S HA 0.786 5.131 4.470 -0.208 0.000 0.283 251 S C 0.608 175.244 174.600 0.060 0.000 1.127 251 S CA 0.067 58.292 58.200 0.042 0.000 0.863 251 S CB 1.300 64.494 63.200 -0.010 0.000 1.121 251 S HN 2.727 nan 8.310 nan 0.000 0.479 252 G N -0.204 108.660 108.800 0.107 0.000 2.143 252 G HA2 -0.025 3.810 3.960 -0.208 0.000 0.248 252 G HA3 -0.025 3.810 3.960 -0.208 0.000 0.248 252 G C 0.536 175.580 174.900 0.240 0.000 0.991 252 G CA -0.011 45.207 45.100 0.197 0.000 0.689 252 G HN 1.442 nan 8.290 nan 0.000 0.522 253 G N -1.049 107.835 108.800 0.140 0.000 2.503 253 G HA2 0.679 4.514 3.960 -0.208 0.000 0.257 253 G HA3 0.679 4.514 3.960 -0.208 0.000 0.257 253 G C 1.169 175.950 174.900 -0.198 0.000 1.214 253 G CA 0.635 45.758 45.100 0.039 0.000 0.839 253 G HN 1.221 nan 8.290 nan 0.000 0.559 254 A N 1.300 123.794 122.820 -0.544 0.000 1.877 254 A HA -0.062 4.133 4.320 -0.208 0.000 0.216 254 A C 2.734 180.149 177.584 -0.281 0.000 1.186 254 A CA 2.513 53.927 52.037 -1.038 0.000 0.620 254 A CB -0.864 17.732 19.000 -0.673 0.000 0.822 254 A HN 1.269 nan 8.150 nan 0.000 0.443 255 S N 0.169 115.906 115.700 0.062 0.000 2.382 255 S HA -0.200 4.145 4.470 -0.208 0.000 0.228 255 S C 1.410 176.046 174.600 0.061 0.000 1.027 255 S CA 1.568 59.878 58.200 0.183 0.000 0.991 255 S CB -0.558 62.807 63.200 0.275 0.000 0.823 255 S HN 0.493 nan 8.310 nan 0.000 0.469 256 D N 0.426 120.893 120.400 0.112 0.000 2.117 256 D HA -0.047 4.469 4.640 -0.208 0.000 0.198 256 D C 1.598 178.058 176.300 0.267 0.000 0.982 256 D CA 1.200 55.366 54.000 0.277 0.000 0.828 256 D CB -0.502 40.500 40.800 0.337 0.000 0.967 256 D HN 0.619 nan 8.370 nan 0.000 0.464 257 Y N 1.385 121.707 120.300 0.037 0.000 2.163 257 Y HA -0.100 4.323 4.550 -0.212 0.000 0.288 257 Y C 2.222 178.110 175.900 -0.020 0.000 1.136 257 Y CA 1.698 59.839 58.100 0.068 0.000 1.147 257 Y CB -0.320 38.273 38.460 0.221 0.000 0.987 257 Y HN -0.060 nan 8.280 nan 0.000 0.509 258 A N 0.485 123.197 122.820 -0.181 0.000 1.940 258 A HA -0.271 3.924 4.320 -0.208 0.000 0.219 258 A C 2.358 179.779 177.584 -0.271 0.000 1.176 258 A CA 2.076 53.866 52.037 -0.411 0.000 0.631 258 A CB -0.965 17.425 19.000 -1.016 0.000 0.814 258 A HN 0.683 nan 8.150 nan 0.000 0.446 259 M N -0.706 118.805 119.600 -0.148 0.000 2.159 259 M HA -0.208 4.147 4.480 -0.208 0.000 0.263 259 M C 2.252 178.534 176.300 -0.030 0.000 1.063 259 M CA 2.298 57.548 55.300 -0.084 0.000 1.110 259 M CB -0.194 32.357 32.600 -0.082 0.000 1.374 259 M HN 0.594 nan 8.290 nan 0.000 0.411 260 Q N -0.755 119.035 119.800 -0.017 0.000 2.187 260 Q HA -0.036 4.179 4.340 -0.208 0.000 0.199 260 Q C 1.400 177.274 176.000 -0.210 0.000 0.957 260 Q CA 1.347 57.103 55.803 -0.078 0.000 0.857 260 Q CB 0.008 28.664 28.738 -0.137 0.000 0.929 260 Q HN 0.637 nan 8.270 nan 0.000 0.453 261 A N -1.169 121.430 122.820 -0.368 0.000 2.390 261 A HA 0.580 4.775 4.320 -0.208 0.000 0.232 261 A C 0.928 178.385 177.584 -0.212 0.000 1.233 261 A CA 0.622 52.456 52.037 -0.337 0.000 0.907 261 A CB 0.489 19.147 19.000 -0.570 0.000 0.967 261 A HN 0.441 nan 8.150 nan 0.000 0.512 262 A N -0.976 121.736 122.820 -0.181 0.000 1.634 262 A HA 0.669 4.864 4.320 -0.208 0.000 0.133 262 A C 0.862 178.390 177.584 -0.095 0.000 1.478 262 A CA 0.562 52.530 52.037 -0.116 0.000 2.214 262 A CB -0.874 18.068 19.000 -0.097 0.000 2.224 262 A HN 1.318 nan 8.150 nan 0.000 1.292 263 A N 1.034 123.803 122.820 -0.084 0.000 2.450 263 A HA 0.567 4.762 4.320 -0.208 0.000 0.255 263 A C -1.647 175.858 177.584 -0.133 0.000 1.096 263 A CA -0.651 51.361 52.037 -0.042 0.000 0.778 263 A CB -0.159 18.873 19.000 0.053 0.000 1.031 263 A HN 0.225 nan 8.150 nan 0.000 0.494 264 P HA 0.032 nan 4.420 nan 0.000 0.225 264 P C -0.412 176.407 177.300 -0.802 0.000 1.156 264 P CA 1.075 63.866 63.100 -0.515 0.000 0.787 264 P CB 0.082 31.415 31.700 -0.611 0.000 0.802 265 F N -0.955 118.937 119.950 -0.096 0.000 2.507 265 F HA 0.548 4.949 4.527 -0.209 0.000 0.328 265 F C 0.279 175.981 175.800 -0.164 0.000 1.136 265 F CA -0.736 57.169 58.000 -0.158 0.000 0.930 265 F CB 1.863 40.865 39.000 0.002 0.000 1.166 265 F HN -0.388 nan 8.300 nan 0.000 0.436 266 S N 3.569 119.104 115.700 -0.275 0.000 2.668 266 S HA 0.695 5.040 4.470 -0.208 0.000 0.277 266 S C -1.631 172.790 174.600 -0.297 0.000 1.170 266 S CA -0.409 57.742 58.200 -0.080 0.000 0.994 266 S CB 0.511 63.726 63.200 0.026 0.000 1.051 266 S HN 0.467 nan 8.310 nan 0.000 0.484 267 Y N 1.167 121.643 120.300 0.292 0.000 2.562 267 Y HA 0.641 5.073 4.550 -0.197 0.000 0.343 267 Y C 0.640 176.726 175.900 0.309 0.000 1.025 267 Y CA -0.901 57.374 58.100 0.291 0.000 1.082 267 Y CB 2.084 40.724 38.460 0.300 0.000 1.264 267 Y HN 0.513 nan 8.280 nan 0.000 0.478 268 T N 1.417 116.231 114.554 0.434 0.000 2.842 268 T HA 0.410 4.635 4.350 -0.208 0.000 0.308 268 T C -1.383 173.559 174.700 0.403 0.000 1.041 268 T CA -0.424 61.906 62.100 0.383 0.000 0.964 268 T CB -0.379 68.631 68.868 0.236 0.000 0.972 268 T HN 0.383 nan 8.240 nan 0.000 0.460 269 Y N 3.621 124.087 120.300 0.276 0.000 2.309 269 Y HA 0.470 5.069 4.550 0.082 0.000 0.327 269 Y C 1.100 177.175 175.900 0.290 0.000 1.172 269 Y CA -0.317 57.946 58.100 0.271 0.000 1.280 269 Y CB 0.786 39.389 38.460 0.237 0.000 1.234 269 Y HN 0.582 nan 8.280 nan 0.000 0.512 270 E N 1.924 122.326 120.200 0.337 0.000 2.339 270 E HA 0.373 4.598 4.350 -0.208 0.000 0.262 270 E C -1.826 174.934 176.600 0.267 0.000 0.934 270 E CA -1.006 55.550 56.400 0.259 0.000 0.802 270 E CB 2.994 32.746 29.700 0.087 0.000 1.275 270 E HN 0.624 nan 8.360 nan 0.000 0.427 271 Y N 0.058 120.204 120.300 -0.258 0.000 2.376 271 Y HA 0.310 4.735 4.550 -0.208 0.000 0.321 271 Y C -1.081 174.770 175.900 -0.082 0.000 1.189 271 Y CA -0.514 57.349 58.100 -0.396 0.000 1.069 271 Y CB 1.157 39.127 38.460 -0.818 0.000 1.292 271 Y HN 0.350 nan 8.280 nan 0.000 0.430 272 R N 4.703 124.760 120.500 -0.739 0.000 2.573 272 R HA 0.562 4.777 4.340 -0.208 0.000 0.272 272 R C -0.475 175.319 176.300 -0.843 0.000 1.009 272 R CA -0.721 55.057 56.100 -0.537 0.000 1.059 272 R CB 1.119 31.210 30.300 -0.349 0.000 1.112 272 R HN 0.849 nan 8.270 nan 0.000 0.517 273 N N -1.267 117.079 118.700 -0.591 0.000 3.522 273 N HA 0.098 4.713 4.740 -0.208 0.000 0.328 273 N C 0.019 175.292 175.510 -0.395 0.000 1.623 273 N CA -0.700 52.032 53.050 -0.530 0.000 0.812 273 N CB 0.382 38.511 38.487 -0.597 0.000 2.008 273 N HN 0.251 nan 8.380 nan 0.000 0.601 274 S N -0.176 115.322 115.700 -0.338 0.000 2.368 274 S HA -0.037 4.308 4.470 -0.208 0.000 0.225 274 S C 1.762 176.223 174.600 -0.231 0.000 1.030 274 S CA 1.529 59.588 58.200 -0.236 0.000 0.999 274 S CB -0.258 62.830 63.200 -0.187 0.000 0.844 274 S HN 0.398 nan 8.310 nan 0.000 0.459 275 V N 0.665 120.383 119.914 -0.326 0.000 2.339 275 V HA 0.088 4.083 4.120 -0.208 0.000 0.234 275 V C 1.195 177.226 176.094 -0.106 0.000 1.053 275 V CA 0.998 63.174 62.300 -0.207 0.000 1.042 275 V CB -0.715 30.993 31.823 -0.191 0.000 0.678 275 V HN 0.736 nan 8.190 nan 0.000 0.475 276 W N 0.698 121.950 121.300 -0.079 0.000 1.998 276 W HA 0.430 4.963 4.660 -0.212 0.000 0.441 276 W C -0.238 176.190 176.519 -0.151 0.000 1.859 276 W CA -1.286 55.998 57.345 -0.101 0.000 2.071 276 W CB -0.746 28.662 29.460 -0.086 0.000 1.474 276 W HN 0.029 nan 8.180 nan 0.000 0.734 277 D N 1.012 121.311 120.400 -0.169 0.000 2.458 277 D HA 0.381 4.896 4.640 -0.208 0.000 0.243 277 D C 0.400 176.253 176.300 -0.745 0.000 1.146 277 D CA 1.491 55.239 54.000 -0.418 0.000 0.877 277 D CB 0.836 41.482 40.800 -0.256 0.000 1.176 277 D HN 0.716 nan 8.370 nan 0.000 0.461 278 G N 0.425 108.504 108.800 -1.203 0.000 2.393 278 G HA2 0.178 4.013 3.960 -0.208 0.000 0.264 278 G HA3 0.178 4.013 3.960 -0.208 0.000 0.264 278 G C -0.766 173.413 174.900 -1.202 0.000 1.221 278 G CA -0.623 43.712 45.100 -1.276 0.000 0.912 278 G HN 0.324 nan 8.290 nan 0.000 0.483 279 F N 0.702 120.447 119.950 -0.342 0.000 2.720 279 F HA 0.459 4.857 4.527 -0.215 0.000 0.301 279 F C 1.224 176.862 175.800 -0.270 0.000 1.103 279 F CA -0.191 57.719 58.000 -0.150 0.000 1.291 279 F CB 0.261 39.279 39.000 0.029 0.000 1.086 279 F HN -0.058 nan 8.300 nan 0.000 0.592 280 L N 1.550 122.538 121.223 -0.392 0.000 2.453 280 L HA 0.188 4.403 4.340 -0.208 0.000 0.272 280 L C -0.162 176.486 176.870 -0.370 0.000 1.182 280 L CA -0.409 54.029 54.840 -0.671 0.000 0.858 280 L CB 0.391 41.553 42.059 -1.494 0.000 1.120 280 L HN -0.275 nan 8.230 nan 0.000 0.474 281 V N 1.925 121.820 119.914 -0.031 0.000 2.398 281 V HA 0.199 4.194 4.120 -0.208 0.000 0.286 281 V C -0.070 176.323 176.094 0.498 0.000 1.026 281 V CA -0.620 61.864 62.300 0.306 0.000 0.868 281 V CB 1.711 33.752 31.823 0.363 0.000 0.982 281 V HN 0.637 nan 8.190 nan 0.000 0.443 282 D N 7.095 127.861 120.400 0.611 0.000 2.274 282 D HA 0.283 4.798 4.640 -0.208 0.000 0.239 282 D C -1.363 175.118 176.300 0.302 0.000 1.104 282 D CA -2.009 52.288 54.000 0.494 0.000 0.840 282 D CB 2.384 43.503 40.800 0.533 0.000 1.100 282 D HN 0.264 nan 8.370 nan 0.000 0.477 283 P HA -0.123 nan 4.420 nan 0.000 0.224 283 P C 0.308 177.670 177.300 0.102 0.000 1.142 283 P CA 0.693 63.881 63.100 0.146 0.000 0.778 283 P CB 0.572 32.339 31.700 0.112 0.000 0.764 284 D N -1.457 118.998 120.400 0.091 0.000 2.323 284 D HA -0.013 4.502 4.640 -0.208 0.000 0.209 284 D C 1.300 177.592 176.300 -0.012 0.000 0.973 284 D CA 0.489 54.512 54.000 0.038 0.000 0.874 284 D CB -0.600 40.230 40.800 0.050 0.000 0.930 284 D HN 0.272 nan 8.370 nan 0.000 0.521 285 F N 0.594 120.390 119.950 -0.255 0.000 2.749 285 F HA 0.198 4.603 4.527 -0.204 0.000 0.300 285 F C 1.766 177.507 175.800 -0.098 0.000 1.103 285 F CA -0.033 57.760 58.000 -0.345 0.000 1.342 285 F CB 0.282 38.874 39.000 -0.680 0.000 1.098 285 F HN -0.202 nan 8.300 nan 0.000 0.586 286 I N 0.478 121.024 120.570 -0.040 0.000 2.127 286 I HA -0.322 3.723 4.170 -0.208 0.000 0.241 286 I C 2.398 178.467 176.117 -0.080 0.000 1.075 286 I CA 2.016 63.308 61.300 -0.012 0.000 1.334 286 I CB -0.608 37.456 38.000 0.106 0.000 1.040 286 I HN 0.237 nan 8.210 nan 0.000 0.405 287 E N 0.674 120.835 120.200 -0.065 0.000 2.072 287 E HA -0.307 3.918 4.350 -0.208 0.000 0.191 287 E C 2.175 178.583 176.600 -0.320 0.000 0.985 287 E CA 1.258 57.564 56.400 -0.157 0.000 0.801 287 E CB 0.038 29.692 29.700 -0.076 0.000 0.750 287 E HN 0.310 nan 8.360 nan 0.000 0.452 288 Q N 0.595 120.198 119.800 -0.328 0.000 2.119 288 Q HA -0.084 4.131 4.340 -0.208 0.000 0.201 288 Q C 1.782 177.496 176.000 -0.477 0.000 0.972 288 Q CA 1.803 57.422 55.803 -0.307 0.000 0.847 288 Q CB -0.419 28.198 28.738 -0.202 0.000 0.903 288 Q HN 0.318 nan 8.270 nan 0.000 0.433 289 A N -0.135 122.177 122.820 -0.846 0.000 1.908 289 A HA -0.062 4.133 4.320 -0.208 0.000 0.218 289 A C 2.288 179.681 177.584 -0.319 0.000 1.181 289 A CA 1.736 53.351 52.037 -0.704 0.000 0.627 289 A CB -1.420 17.178 19.000 -0.670 0.000 0.818 289 A HN 0.555 nan 8.150 nan 0.000 0.445 290 G N -1.356 107.229 108.800 -0.358 0.000 2.404 290 G HA2 -0.164 3.671 3.960 -0.208 0.000 0.215 290 G HA3 -0.164 3.671 3.960 -0.208 0.000 0.215 290 G C 1.496 175.919 174.900 -0.794 0.000 1.174 290 G CA 1.110 45.943 45.100 -0.445 0.000 0.780 290 G HN 0.523 nan 8.290 nan 0.000 0.537 291 F N 1.389 120.656 119.950 -1.139 0.000 2.113 291 F HA 0.018 4.434 4.527 -0.185 0.000 0.297 291 F C 2.492 178.093 175.800 -0.332 0.000 1.103 291 F CA 2.016 59.450 58.000 -0.942 0.000 1.248 291 F CB -0.259 38.376 39.000 -0.608 0.000 0.999 291 F HN 0.286 nan 8.300 nan 0.000 0.475 292 E N -0.391 119.675 120.200 -0.224 0.000 2.070 292 E HA -0.238 3.988 4.350 -0.208 0.000 0.197 292 E C 1.981 178.475 176.600 -0.177 0.000 1.004 292 E CA 2.203 58.501 56.400 -0.171 0.000 0.805 292 E CB -0.269 29.438 29.700 0.012 0.000 0.744 292 E HN 0.455 nan 8.360 nan 0.000 0.451 293 T N 0.399 114.896 114.554 -0.095 0.000 2.867 293 T HA -0.161 4.064 4.350 -0.208 0.000 0.268 293 T C 1.202 175.898 174.700 -0.006 0.000 1.057 293 T CA 0.971 63.065 62.100 -0.009 0.000 1.136 293 T CB -0.408 68.491 68.868 0.052 0.000 0.874 293 T HN 0.447 nan 8.240 nan 0.000 0.466 294 W N 2.144 123.294 121.300 -0.251 0.000 2.402 294 W HA -0.110 4.377 4.660 -0.288 0.000 0.286 294 W C 1.569 177.973 176.519 -0.193 0.000 1.221 294 W CA 0.584 57.827 57.345 -0.170 0.000 1.257 294 W CB 0.074 29.493 29.460 -0.068 0.000 1.120 294 W HN 0.212 nan 8.180 nan 0.000 0.551 295 E N 0.191 120.187 120.200 -0.340 0.000 2.085 295 E HA -0.174 4.051 4.350 -0.208 0.000 0.194 295 E C 2.319 178.723 176.600 -0.328 0.000 0.994 295 E CA 1.773 57.936 56.400 -0.396 0.000 0.801 295 E CB -1.117 28.358 29.700 -0.375 0.000 0.743 295 E HN 0.424 nan 8.360 nan 0.000 0.453 296 G N 0.888 109.544 108.800 -0.239 0.000 2.408 296 G HA2 -0.121 3.714 3.960 -0.208 0.000 0.215 296 G HA3 -0.121 3.714 3.960 -0.208 0.000 0.215 296 G C 1.781 176.587 174.900 -0.158 0.000 1.156 296 G CA 0.302 45.300 45.100 -0.169 0.000 0.793 296 G HN 0.161 nan 8.290 nan 0.000 0.535 297 I N 1.515 121.966 120.570 -0.198 0.000 2.179 297 I HA -0.191 3.854 4.170 -0.208 0.000 0.242 297 I C 2.899 178.837 176.117 -0.299 0.000 1.088 297 I CA 1.780 62.963 61.300 -0.196 0.000 1.357 297 I CB -0.196 37.757 38.000 -0.078 0.000 1.051 297 I HN 0.286 nan 8.210 nan 0.000 0.409 298 K N 0.893 120.915 120.400 -0.630 0.000 2.211 298 K HA -0.076 4.119 4.320 -0.208 0.000 0.203 298 K C 1.910 178.339 176.600 -0.285 0.000 1.050 298 K CA 1.171 57.130 56.287 -0.546 0.000 0.945 298 K CB -0.503 31.483 32.500 -0.856 0.000 0.732 298 K HN 0.143 nan 8.250 nan 0.000 0.451 299 V N 1.855 121.607 119.914 -0.271 0.000 2.453 299 V HA -0.117 3.878 4.120 -0.208 0.000 0.247 299 V C 2.560 178.551 176.094 -0.171 0.000 1.048 299 V CA 2.081 64.263 62.300 -0.196 0.000 1.049 299 V CB -0.550 31.161 31.823 -0.187 0.000 0.672 299 V HN 0.662 nan 8.190 nan 0.000 0.457 300 G N -0.558 108.142 108.800 -0.166 0.000 2.394 300 G HA2 -0.138 3.697 3.960 -0.208 0.000 0.215 300 G HA3 -0.138 3.697 3.960 -0.208 0.000 0.215 300 G C 1.783 176.602 174.900 -0.135 0.000 1.165 300 G CA 0.888 45.900 45.100 -0.147 0.000 0.784 300 G HN 0.570 nan 8.290 nan 0.000 0.535 301 A N 0.787 123.541 122.820 -0.110 0.000 1.908 301 A HA -0.031 4.164 4.320 -0.208 0.000 0.218 301 A C 2.440 179.941 177.584 -0.139 0.000 1.181 301 A CA 1.649 53.607 52.037 -0.131 0.000 0.627 301 A CB -0.358 18.570 19.000 -0.118 0.000 0.818 301 A HN 0.348 nan 8.150 nan 0.000 0.445 302 R N -0.884 119.548 120.500 -0.113 0.000 2.073 302 R HA 0.022 4.237 4.340 -0.208 0.000 0.229 302 R C 2.513 178.740 176.300 -0.122 0.000 1.120 302 R CA 1.050 57.091 56.100 -0.098 0.000 0.967 302 R CB -0.385 29.867 30.300 -0.080 0.000 0.862 302 R HN 0.508 nan 8.270 nan 0.000 0.436 303 A N 1.185 123.913 122.820 -0.154 0.000 1.898 303 A HA -0.064 4.131 4.320 -0.208 0.000 0.216 303 A C 2.316 179.733 177.584 -0.279 0.000 1.181 303 A CA 1.612 53.533 52.037 -0.192 0.000 0.620 303 A CB -0.492 18.384 19.000 -0.207 0.000 0.819 303 A HN 0.377 nan 8.150 nan 0.000 0.442 304 A N -0.273 122.356 122.820 -0.317 0.000 1.929 304 A HA 0.259 4.454 4.320 -0.208 0.000 0.216 304 A C 2.444 179.921 177.584 -0.178 0.000 1.176 304 A CA 1.759 53.541 52.037 -0.424 0.000 0.628 304 A CB -0.848 17.993 19.000 -0.264 0.000 0.816 304 A HN 0.978 nan 8.150 nan 0.000 0.444 305 A N -0.135 122.607 122.820 -0.130 0.000 1.969 305 A HA 0.243 4.438 4.320 -0.208 0.000 0.218 305 A C 2.325 179.876 177.584 -0.055 0.000 1.169 305 A CA 1.643 53.631 52.037 -0.082 0.000 0.635 305 A CB -0.792 18.148 19.000 -0.101 0.000 0.810 305 A HN 1.040 nan 8.150 nan 0.000 0.445 306 A N -0.421 122.354 122.820 -0.076 0.000 2.216 306 A HA 0.396 4.591 4.320 -0.208 0.000 0.214 306 A C 1.613 179.181 177.584 -0.027 0.000 1.160 306 A CA 0.937 52.943 52.037 -0.052 0.000 0.725 306 A CB -0.711 18.252 19.000 -0.062 0.000 0.784 306 A HN 1.015 nan 8.150 nan 0.000 0.472 307 A N -0.102 122.712 122.820 -0.010 0.000 3.029 307 A HA 0.528 4.723 4.320 -0.208 0.000 0.251 307 A C 1.183 178.817 177.584 0.084 0.000 1.749 307 A CA 0.487 52.577 52.037 0.089 0.000 1.386 307 A CB -0.958 18.223 19.000 0.301 0.000 1.043 307 A HN 0.867 nan 8.150 nan 0.000 0.638 308 A N -0.290 122.552 122.820 0.037 0.000 2.387 308 A HA 0.308 4.503 4.320 -0.208 0.000 0.234 308 A C 1.450 179.047 177.584 0.022 0.000 1.253 308 A CA 0.128 52.181 52.037 0.026 0.000 0.894 308 A CB -0.003 19.003 19.000 0.010 0.000 0.963 308 A HN 0.395 nan 8.150 nan 0.000 0.508 309 K N 0.869 121.286 120.400 0.029 0.000 2.459 309 K HA 0.116 4.312 4.320 -0.208 0.000 0.193 309 K C 0.474 177.089 176.600 0.025 0.000 1.030 309 K CA 0.379 56.680 56.287 0.024 0.000 1.026 309 K CB 0.163 32.678 32.500 0.025 0.000 0.809 309 K HN 0.666 nan 8.250 nan 0.000 0.504 310 E N 0.000 120.220 120.200 0.033 0.000 2.725 310 E HA 0.000 4.225 4.350 -0.208 0.000 0.291 310 E CA 0.000 56.411 56.400 0.018 0.000 0.976 310 E CB 0.000 29.709 29.700 0.015 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440