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 2v7h_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIN NYLNWYQQKP DGTVKILIYY DATA SEQUENCE TSNLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSARQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 2 I N 2.274 122.840 120.570 -0.008 0.000 2.405 2 I HA 0.185 4.346 4.170 -0.015 0.000 0.280 2 I C -0.630 175.482 176.117 -0.008 0.000 1.027 2 I CA -0.485 60.811 61.300 -0.008 0.000 1.161 2 I CB 1.375 39.365 38.000 -0.017 0.000 1.300 2 I HN 0.148 nan 8.210 nan 0.000 0.463 3 Q N 6.177 125.980 119.800 0.005 0.000 2.286 3 Q HA 0.508 4.839 4.340 -0.015 0.000 0.257 3 Q C -0.774 175.235 176.000 0.015 0.000 0.941 3 Q CA -0.424 55.387 55.803 0.014 0.000 0.912 3 Q CB 1.319 30.071 28.738 0.022 0.000 1.192 3 Q HN 0.410 nan 8.270 nan 0.000 0.410 4 M N 2.502 122.113 119.600 0.019 0.000 2.144 4 M HA 0.308 4.779 4.480 -0.015 0.000 0.356 4 M C -0.735 175.595 176.300 0.050 0.000 1.217 4 M CA -0.136 55.174 55.300 0.017 0.000 1.087 4 M CB 1.302 33.903 32.600 0.003 0.000 1.609 4 M HN 0.706 nan 8.290 nan 0.000 0.467 5 T N 3.826 118.411 114.554 0.053 0.000 2.864 5 T HA 0.363 4.704 4.350 -0.015 0.000 0.310 5 T C 0.455 175.207 174.700 0.087 0.000 1.040 5 T CA -0.530 61.611 62.100 0.068 0.000 0.977 5 T CB 0.652 69.555 68.868 0.058 0.000 0.976 5 T HN 0.531 nan 8.240 nan 0.000 0.459 6 Q N 2.428 122.288 119.800 0.100 0.000 2.296 6 Q HA 0.217 4.548 4.340 -0.015 0.000 0.273 6 Q C 1.344 177.401 176.000 0.095 0.000 0.900 6 Q CA -0.042 55.839 55.803 0.129 0.000 0.993 6 Q CB -0.040 28.791 28.738 0.156 0.000 1.132 6 Q HN 1.104 nan 8.270 nan 0.000 0.439 7 T N -3.123 111.476 114.554 0.076 0.000 13.777 7 T HA -0.340 4.001 4.350 -0.015 0.000 0.419 7 T C 1.039 175.764 174.700 0.042 0.000 1.441 7 T CA 2.212 64.345 62.100 0.054 0.000 2.345 7 T CB -1.794 67.103 68.868 0.048 0.000 2.780 7 T HN 0.772 nan 8.240 nan 0.000 0.449 8 T N -2.031 112.544 114.554 0.034 0.000 5.170 8 T HA 0.383 4.724 4.350 -0.015 0.000 0.321 8 T C 0.312 175.017 174.700 0.008 0.000 0.936 8 T CA 0.916 63.029 62.100 0.022 0.000 0.484 8 T CB -1.088 67.788 68.868 0.013 0.000 0.682 8 T HN 1.821 nan 8.240 nan 0.000 0.411 9 S N 0.970 116.677 115.700 0.012 0.000 2.671 9 S HA 0.857 5.318 4.470 -0.015 0.000 0.272 9 S C 0.012 174.608 174.600 -0.007 0.000 1.174 9 S CA -0.392 57.810 58.200 0.002 0.000 1.004 9 S CB 1.689 64.897 63.200 0.014 0.000 1.077 9 S HN 0.791 nan 8.310 nan 0.000 0.553 10 S N -0.751 114.945 115.700 -0.006 0.000 2.533 10 S HA 0.623 5.084 4.470 -0.015 0.000 0.271 10 S C -1.833 172.774 174.600 0.012 0.000 1.143 10 S CA -0.759 57.441 58.200 -0.001 0.000 0.891 10 S CB 1.103 64.289 63.200 -0.023 0.000 1.105 10 S HN 0.800 nan 8.310 nan 0.000 0.468 11 L N 3.333 124.574 121.223 0.030 0.000 2.365 11 L HA 0.773 5.104 4.340 -0.015 0.000 0.273 11 L C -0.644 176.259 176.870 0.054 0.000 1.000 11 L CA 0.092 54.951 54.840 0.032 0.000 0.819 11 L CB 2.175 44.246 42.059 0.020 0.000 1.284 11 L HN 0.645 nan 8.230 nan 0.000 0.418 12 S N 3.329 119.065 115.700 0.060 0.000 2.475 12 S HA 0.954 5.415 4.470 -0.015 0.000 0.298 12 S C -0.712 173.933 174.600 0.074 0.000 1.119 12 S CA -0.309 57.949 58.200 0.097 0.000 1.085 12 S CB 1.564 64.846 63.200 0.137 0.000 1.028 12 S HN 0.916 nan 8.310 nan 0.000 0.489 13 A N 2.013 124.878 122.820 0.075 0.000 2.532 13 A HA 0.642 4.953 4.320 -0.015 0.000 0.296 13 A C -0.165 177.442 177.584 0.038 0.000 1.058 13 A CA -0.961 51.102 52.037 0.043 0.000 0.729 13 A CB 0.781 19.792 19.000 0.018 0.000 1.285 13 A HN 0.882 nan 8.150 nan 0.000 0.396 14 S N 1.612 117.325 115.700 0.021 0.000 2.560 14 S HA 0.391 4.852 4.470 -0.015 0.000 0.284 14 S C 0.360 174.961 174.600 0.002 0.000 1.327 14 S CA -0.350 57.855 58.200 0.008 0.000 1.055 14 S CB 0.292 63.489 63.200 -0.004 0.000 0.868 14 S HN 1.199 nan 8.310 nan 0.000 0.506 15 L N 2.988 124.211 121.223 -0.000 0.000 2.499 15 L HA 0.423 4.754 4.340 -0.015 0.000 0.281 15 L C 1.452 178.312 176.870 -0.016 0.000 1.234 15 L CA 2.020 56.857 54.840 -0.005 0.000 0.839 15 L CB -0.177 41.879 42.059 -0.005 0.000 1.104 15 L HN 1.182 nan 8.230 nan 0.000 0.500 16 G N 1.212 109.996 108.800 -0.025 0.000 2.176 16 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.253 16 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.253 16 G C 0.132 175.009 174.900 -0.039 0.000 0.979 16 G CA 0.193 45.273 45.100 -0.033 0.000 0.641 16 G HN 0.646 nan 8.290 nan 0.000 0.530 17 D N -0.555 119.823 120.400 -0.037 0.000 2.433 17 D HA 0.574 5.205 4.640 -0.015 0.000 0.255 17 D C 0.819 177.083 176.300 -0.059 0.000 1.226 17 D CA -0.288 53.688 54.000 -0.040 0.000 1.015 17 D CB 0.439 41.221 40.800 -0.029 0.000 1.091 17 D HN 0.362 nan 8.370 nan 0.000 0.527 18 R N 0.383 120.846 120.500 -0.061 0.000 2.310 18 R HA 0.515 4.845 4.340 -0.015 0.000 0.324 18 R C -1.586 174.666 176.300 -0.081 0.000 0.955 18 R CA -0.556 55.497 56.100 -0.078 0.000 0.830 18 R CB 0.618 30.877 30.300 -0.067 0.000 1.154 18 R HN 0.134 nan 8.270 nan 0.000 0.458 19 V N 3.320 123.170 119.914 -0.107 0.000 2.630 19 V HA 0.500 4.611 4.120 -0.015 0.000 0.305 19 V C -0.245 175.759 176.094 -0.149 0.000 1.046 19 V CA -0.517 61.712 62.300 -0.118 0.000 0.934 19 V CB 2.127 33.868 31.823 -0.137 0.000 1.003 19 V HN 0.831 nan 8.190 nan 0.000 0.451 20 T N 5.225 119.697 114.554 -0.136 0.000 2.949 20 T HA 0.604 4.945 4.350 -0.015 0.000 0.300 20 T C -0.562 174.052 174.700 -0.143 0.000 0.988 20 T CA -0.146 61.865 62.100 -0.149 0.000 0.993 20 T CB 0.868 69.682 68.868 -0.091 0.000 0.984 20 T HN 0.368 nan 8.240 nan 0.000 0.442 21 I N 2.264 122.698 120.570 -0.226 0.000 2.460 21 I HA 0.530 4.691 4.170 -0.015 0.000 0.298 21 I C 0.560 176.690 176.117 0.022 0.000 0.989 21 I CA -0.723 60.493 61.300 -0.141 0.000 1.173 21 I CB 1.868 39.713 38.000 -0.257 0.000 1.338 21 I HN 0.512 nan 8.210 nan 0.000 0.456 22 S N 4.978 120.772 115.700 0.157 0.000 2.617 22 S HA 0.617 5.078 4.470 -0.015 0.000 0.283 22 S C -0.892 173.933 174.600 0.375 0.000 1.189 22 S CA -0.398 57.949 58.200 0.246 0.000 1.036 22 S CB 1.421 64.705 63.200 0.141 0.000 1.014 22 S HN 0.803 nan 8.310 nan 0.000 0.522 23 c N 4.992 123.804 118.600 0.353 0.000 2.752 23 c HA 0.716 5.277 4.570 -0.015 0.000 0.360 23 c C -1.164 173.042 174.090 0.194 0.000 1.081 23 c CA -0.501 55.962 56.329 0.223 0.000 1.272 23 c CB 0.335 42.874 42.510 0.049 0.000 1.754 23 c HN 1.108 nan 8.230 nan 0.000 0.483 24 R N 3.572 124.148 120.500 0.125 0.000 2.795 24 R HA 0.834 5.165 4.340 -0.015 0.000 0.275 24 R C -0.670 175.679 176.300 0.082 0.000 0.981 24 R CA -0.448 55.730 56.100 0.129 0.000 0.917 24 R CB 2.110 32.473 30.300 0.105 0.000 1.202 24 R HN 0.851 nan 8.270 nan 0.000 0.469 25 A N 0.450 123.328 122.820 0.097 0.000 2.311 25 A HA 0.366 4.677 4.320 -0.015 0.000 0.334 25 A C 0.681 178.296 177.584 0.052 0.000 1.139 25 A CA -0.616 51.456 52.037 0.059 0.000 0.830 25 A CB 1.266 20.305 19.000 0.065 0.000 1.234 25 A HN 0.826 nan 8.150 nan 0.000 0.483 26 S N -0.180 115.540 115.700 0.034 0.000 2.603 26 S HA 0.254 4.715 4.470 -0.015 0.000 0.220 26 S C 0.238 174.856 174.600 0.030 0.000 0.967 26 S CA 0.514 58.731 58.200 0.030 0.000 0.920 26 S CB -0.711 62.502 63.200 0.021 0.000 0.773 26 S HN 1.047 nan 8.310 nan 0.000 0.529 27 Q N -0.779 119.043 119.800 0.038 0.000 2.837 27 Q HA 0.179 4.510 4.340 -0.015 0.000 0.239 27 Q C -1.976 174.056 176.000 0.053 0.000 1.001 27 Q CA -0.896 54.930 55.803 0.038 0.000 0.960 27 Q CB -0.316 28.439 28.738 0.028 0.000 1.923 27 Q HN 0.026 nan 8.270 nan 0.000 0.471 28 D N 2.714 123.148 120.400 0.057 0.000 2.923 28 D HA -0.089 4.542 4.640 -0.015 0.000 0.220 28 D C 0.679 177.027 176.300 0.079 0.000 1.099 28 D CA 1.053 55.099 54.000 0.076 0.000 0.807 28 D CB 0.560 41.394 40.800 0.055 0.000 1.155 28 D HN 0.606 nan 8.370 nan 0.000 0.524 29 I N 0.477 121.111 120.570 0.107 0.000 3.976 29 I HA 0.113 4.274 4.170 -0.015 0.000 0.337 29 I C 0.802 176.971 176.117 0.088 0.000 1.359 29 I CA -0.423 60.920 61.300 0.071 0.000 1.098 29 I CB -0.094 37.897 38.000 -0.015 0.000 1.027 29 I HN 0.300 nan 8.210 nan 0.000 0.394 30 N N 3.408 122.161 118.700 0.088 0.000 2.714 30 N HA -0.309 4.422 4.740 -0.015 0.000 0.252 30 N C 0.168 175.625 175.510 -0.088 0.000 1.014 30 N CA 1.279 54.343 53.050 0.024 0.000 0.735 30 N CB -1.024 37.480 38.487 0.029 0.000 0.924 30 N HN 0.839 nan 8.380 nan 0.000 0.540 31 N N -2.263 116.447 118.700 0.015 0.000 2.955 31 N HA -0.256 4.475 4.740 -0.015 0.000 0.230 31 N C -0.829 174.624 175.510 -0.094 0.000 0.891 31 N CA 1.563 54.558 53.050 -0.091 0.000 1.002 31 N CB -1.462 36.803 38.487 -0.370 0.000 1.063 31 N HN 0.553 nan 8.380 nan 0.000 0.601 32 Y N 0.784 121.202 120.300 0.196 0.000 2.570 32 Y HA 0.280 4.821 4.550 -0.015 0.000 0.336 32 Y C 0.382 176.244 175.900 -0.063 0.000 1.284 32 Y CA -0.428 57.792 58.100 0.201 0.000 1.761 32 Y CB 0.308 38.832 38.460 0.106 0.000 1.724 32 Y HN 0.071 nan 8.280 nan 0.000 0.455 33 L N 3.957 125.154 121.223 -0.044 0.000 2.385 33 L HA 0.561 4.892 4.340 -0.015 0.000 0.273 33 L C -1.452 175.297 176.870 -0.202 0.000 0.990 33 L CA -0.411 54.242 54.840 -0.313 0.000 0.821 33 L CB 1.514 43.102 42.059 -0.785 0.000 1.279 33 L HN 0.494 nan 8.230 nan 0.000 0.412 34 N N 3.635 122.174 118.700 -0.268 0.000 2.381 34 N HA 0.519 5.250 4.740 -0.015 0.000 0.294 34 N C -1.677 173.582 175.510 -0.420 0.000 1.216 34 N CA -0.217 52.700 53.050 -0.221 0.000 0.803 34 N CB 1.700 40.128 38.487 -0.097 0.000 1.372 34 N HN 0.531 nan 8.380 nan 0.000 0.500 35 W N 0.393 121.575 121.300 -0.196 0.000 2.785 35 W HA 0.473 5.124 4.660 -0.016 0.000 0.333 35 W C -0.970 175.378 176.519 -0.284 0.000 1.062 35 W CA -0.501 56.806 57.345 -0.064 0.000 1.233 35 W CB 1.083 30.535 29.460 -0.013 0.000 1.413 35 W HN 0.340 nan 8.180 nan 0.000 0.489 36 Y N 1.477 122.050 120.300 0.456 0.000 2.462 36 Y HA 0.330 4.870 4.550 -0.016 0.000 0.346 36 Y C -0.088 175.964 175.900 0.253 0.000 0.976 36 Y CA -1.312 56.970 58.100 0.303 0.000 1.044 36 Y CB 2.233 40.856 38.460 0.272 0.000 1.230 36 Y HN 0.250 nan 8.280 nan 0.000 0.455 37 Q N 3.559 123.463 119.800 0.173 0.000 2.348 37 Q HA 0.265 4.596 4.340 -0.015 0.000 0.265 37 Q C -1.355 174.606 176.000 -0.065 0.000 0.998 37 Q CA -0.770 54.918 55.803 -0.192 0.000 0.831 37 Q CB 1.623 30.172 28.738 -0.314 0.000 1.251 37 Q HN 0.851 nan 8.270 nan 0.000 0.456 38 Q N 4.598 124.362 119.800 -0.060 0.000 2.400 38 Q HA 0.272 4.603 4.340 -0.015 0.000 0.255 38 Q C -0.983 174.993 176.000 -0.039 0.000 1.008 38 Q CA -0.369 55.446 55.803 0.021 0.000 0.841 38 Q CB 0.956 29.784 28.738 0.150 0.000 1.220 38 Q HN 0.451 nan 8.270 nan 0.000 0.474 39 K N 3.805 124.188 120.400 -0.027 0.000 2.258 39 K HA 0.161 4.472 4.320 -0.015 0.000 0.264 39 K C -1.996 174.608 176.600 0.006 0.000 1.007 39 K CA -1.638 54.640 56.287 -0.015 0.000 0.941 39 K CB 0.603 33.105 32.500 0.004 0.000 0.966 39 K HN 0.478 nan 8.250 nan 0.000 0.480 40 P HA -0.006 nan 4.420 nan 0.000 0.228 40 P C -0.871 176.443 177.300 0.023 0.000 1.748 40 P CA 0.419 63.533 63.100 0.024 0.000 0.909 40 P CB -0.234 31.483 31.700 0.029 0.000 1.882 41 D N -1.998 118.413 120.400 0.019 0.000 2.538 41 D HA 0.124 4.755 4.640 -0.015 0.000 0.241 41 D C 1.220 177.528 176.300 0.013 0.000 1.297 41 D CA -0.086 53.924 54.000 0.017 0.000 0.804 41 D CB -0.517 40.293 40.800 0.017 0.000 1.122 41 D HN 0.155 nan 8.370 nan 0.000 0.519 42 G N 0.460 109.268 108.800 0.012 0.000 2.148 42 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.254 42 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.254 42 G C 0.424 175.321 174.900 -0.005 0.000 0.981 42 G CA 0.719 45.821 45.100 0.003 0.000 0.670 42 G HN 0.920 nan 8.290 nan 0.000 0.528 43 T N -2.381 112.175 114.554 0.002 0.000 2.943 43 T HA 0.779 5.120 4.350 -0.015 0.000 0.284 43 T C -0.350 174.355 174.700 0.008 0.000 1.015 43 T CA -0.502 61.600 62.100 0.003 0.000 1.042 43 T CB 3.093 71.968 68.868 0.012 0.000 1.055 43 T HN 0.880 nan 8.240 nan 0.000 0.500 44 V N 2.265 122.188 119.914 0.014 0.000 2.760 44 V HA 0.704 4.815 4.120 -0.015 0.000 0.309 44 V C -0.565 175.579 176.094 0.084 0.000 1.077 44 V CA -1.030 61.296 62.300 0.044 0.000 0.910 44 V CB 1.986 33.813 31.823 0.005 0.000 1.008 44 V HN 1.207 nan 8.190 nan 0.000 0.424 45 K N 4.005 124.481 120.400 0.126 0.000 2.477 45 K HA 0.761 5.072 4.320 -0.015 0.000 0.255 45 K C -1.170 175.546 176.600 0.195 0.000 0.952 45 K CA -0.781 55.590 56.287 0.139 0.000 0.826 45 K CB 3.085 35.630 32.500 0.076 0.000 1.331 45 K HN 0.578 nan 8.250 nan 0.000 0.437 46 I N 2.746 123.416 120.570 0.166 0.000 2.577 46 I HA 0.169 4.330 4.170 -0.015 0.000 0.300 46 I C -0.098 175.990 176.117 -0.048 0.000 0.990 46 I CA -0.816 60.475 61.300 -0.015 0.000 1.283 46 I CB 0.925 38.880 38.000 -0.076 0.000 1.411 46 I HN 0.785 nan 8.210 nan 0.000 0.515 47 L N 5.912 127.064 121.223 -0.120 0.000 2.588 47 L HA 0.412 4.743 4.340 -0.015 0.000 0.194 47 L C -0.043 176.744 176.870 -0.137 0.000 1.070 47 L CA 0.080 54.833 54.840 -0.145 0.000 0.852 47 L CB 0.328 42.215 42.059 -0.287 0.000 1.199 47 L HN 0.407 nan 8.230 nan 0.000 0.486 48 I N -0.601 119.899 120.570 -0.118 0.000 2.689 48 I HA 0.324 4.485 4.170 -0.015 0.000 0.299 48 I C -1.336 174.759 176.117 -0.036 0.000 1.059 48 I CA -0.965 60.229 61.300 -0.177 0.000 1.055 48 I CB 2.400 40.321 38.000 -0.132 0.000 1.243 48 I HN -0.031 nan 8.210 nan 0.000 0.425 49 Y N 3.249 123.528 120.300 -0.035 0.000 2.576 49 Y HA 0.594 5.135 4.550 -0.016 0.000 0.346 49 Y C -0.659 175.337 175.900 0.159 0.000 1.018 49 Y CA -2.133 55.986 58.100 0.032 0.000 1.050 49 Y CB 0.433 38.916 38.460 0.037 0.000 1.280 49 Y HN 0.540 nan 8.280 nan 0.000 0.474 50 Y N 2.078 122.554 120.300 0.292 0.000 2.846 50 Y HA -0.191 4.349 4.550 -0.015 0.000 0.116 50 Y C 0.947 176.897 175.900 0.083 0.000 1.850 50 Y CA 1.524 59.766 58.100 0.236 0.000 1.087 50 Y CB -1.394 37.290 38.460 0.374 0.000 1.717 50 Y HN 1.463 nan 8.280 nan 0.000 0.317 51 T N 3.044 117.562 114.554 -0.060 0.000 3.935 51 T HA -0.221 4.120 4.350 -0.015 0.000 0.346 51 T C 0.519 175.247 174.700 0.046 0.000 0.758 51 T CA 2.119 64.199 62.100 -0.033 0.000 1.874 51 T CB -1.535 67.252 68.868 -0.135 0.000 1.875 51 T HN 2.218 nan 8.240 nan 0.000 0.802 52 S N -0.087 115.651 115.700 0.063 0.000 3.633 52 S HA -0.208 4.253 4.470 -0.015 0.000 0.637 52 S C 0.839 175.368 174.600 -0.119 0.000 2.289 52 S CA 0.512 58.737 58.200 0.042 0.000 2.476 52 S CB -1.224 62.068 63.200 0.153 0.000 0.330 52 S HN 1.246 nan 8.310 nan 0.000 1.787 53 N N -2.042 116.570 118.700 -0.146 0.000 1.997 53 N HA -0.206 4.525 4.740 -0.015 0.000 0.208 53 N C -0.410 174.977 175.510 -0.204 0.000 1.299 53 N CA 1.967 54.955 53.050 -0.103 0.000 3.527 53 N CB -1.286 37.157 38.487 -0.073 0.000 0.748 53 N HN 0.650 nan 8.380 nan 0.000 0.365 54 L N 2.884 123.838 121.223 -0.450 0.000 2.289 54 L HA 0.429 4.760 4.340 -0.015 0.000 0.285 54 L C 0.805 177.178 176.870 -0.828 0.000 1.049 54 L CA -0.214 54.243 54.840 -0.638 0.000 0.804 54 L CB 1.056 42.444 42.059 -1.119 0.000 1.195 54 L HN 0.210 nan 8.230 nan 0.000 0.428 55 H N 0.652 119.581 119.070 -0.234 0.000 2.771 55 H HA 0.515 5.062 4.556 -0.015 0.000 0.344 55 H C -0.177 175.235 175.328 0.140 0.000 1.260 55 H CA -0.877 55.157 56.048 -0.025 0.000 1.276 55 H CB 1.769 31.544 29.762 0.021 0.000 1.881 55 H HN 0.549 nan 8.280 nan 0.000 0.615 56 S N -0.895 114.974 115.700 0.281 0.000 2.665 56 S HA 0.205 4.666 4.470 -0.015 0.000 0.240 56 S C 1.273 175.970 174.600 0.162 0.000 1.081 56 S CA 0.368 58.703 58.200 0.224 0.000 0.887 56 S CB 1.350 64.659 63.200 0.181 0.000 0.805 56 S HN 0.916 nan 8.310 nan 0.000 0.486 57 G N 1.877 110.769 108.800 0.153 0.000 4.782 57 G HA2 0.227 4.177 3.960 -0.015 0.000 0.221 57 G HA3 0.227 4.177 3.960 -0.015 0.000 0.221 57 G C -0.172 174.802 174.900 0.123 0.000 0.706 57 G CA 0.011 45.179 45.100 0.114 0.000 1.108 57 G HN 0.501 nan 8.290 nan 0.000 0.722 58 V N -1.292 118.722 119.914 0.166 0.000 2.785 58 V HA 0.808 4.919 4.120 -0.015 0.000 0.300 58 V C -1.835 174.408 176.094 0.249 0.000 1.062 58 V CA -2.295 60.136 62.300 0.218 0.000 1.029 58 V CB 0.895 32.839 31.823 0.202 0.000 1.024 58 V HN 0.004 nan 8.190 nan 0.000 0.477 59 P HA 0.098 nan 4.420 nan 0.000 0.267 59 P C 0.969 178.338 177.300 0.116 0.000 1.201 59 P CA 0.596 63.801 63.100 0.175 0.000 0.775 59 P CB 0.498 32.279 31.700 0.136 0.000 0.854 60 S N 2.191 117.880 115.700 -0.018 0.000 2.507 60 S HA -0.173 4.288 4.470 -0.015 0.000 0.235 60 S C 1.442 175.997 174.600 -0.076 0.000 0.988 60 S CA 0.562 58.717 58.200 -0.074 0.000 0.944 60 S CB -0.657 62.493 63.200 -0.082 0.000 0.762 60 S HN 0.566 nan 8.310 nan 0.000 0.526 61 R N -0.366 120.038 120.500 -0.161 0.000 2.280 61 R HA 0.168 4.499 4.340 -0.015 0.000 0.207 61 R C -0.306 175.819 176.300 -0.291 0.000 1.043 61 R CA 0.248 56.189 56.100 -0.264 0.000 1.006 61 R CB -0.517 29.549 30.300 -0.391 0.000 0.885 61 R HN 0.359 nan 8.270 nan 0.000 0.467 62 F N 1.739 121.701 119.950 0.020 0.000 2.371 62 F HA 0.397 4.915 4.527 -0.016 0.000 0.329 62 F C 0.653 176.518 175.800 0.108 0.000 1.107 62 F CA -0.101 57.921 58.000 0.036 0.000 1.137 62 F CB 1.573 40.633 39.000 0.100 0.000 1.214 62 F HN 0.198 nan 8.300 nan 0.000 0.536 63 S N -0.170 115.665 115.700 0.226 0.000 2.686 63 S HA 0.761 5.222 4.470 -0.015 0.000 0.273 63 S C -0.922 173.660 174.600 -0.031 0.000 1.060 63 S CA -0.609 57.667 58.200 0.126 0.000 0.845 63 S CB 1.118 64.374 63.200 0.092 0.000 1.086 63 S HN 1.261 nan 8.310 nan 0.000 0.461 64 G N -0.141 108.640 108.800 -0.033 0.000 2.608 64 G HA2 0.882 4.833 3.960 -0.015 0.000 0.291 64 G HA3 0.882 4.833 3.960 -0.015 0.000 0.291 64 G C -1.006 173.911 174.900 0.029 0.000 1.425 64 G CA -0.059 45.021 45.100 -0.033 0.000 0.787 64 G HN 2.104 nan 8.290 nan 0.000 0.484 65 S N -1.894 113.857 115.700 0.085 0.000 2.595 65 S HA 0.940 5.400 4.470 -0.015 0.000 0.270 65 S C -0.338 174.312 174.600 0.084 0.000 1.145 65 S CA 0.065 58.301 58.200 0.060 0.000 0.825 65 S CB 1.524 64.721 63.200 -0.005 0.000 1.107 65 S HN 2.619 nan 8.310 nan 0.000 0.461 66 G N -0.010 108.768 108.800 -0.036 0.000 2.328 66 G HA2 0.618 4.569 3.960 -0.015 0.000 0.295 66 G HA3 0.618 4.569 3.960 -0.015 0.000 0.295 66 G C -1.362 173.221 174.900 -0.529 0.000 1.413 66 G CA -0.111 44.740 45.100 -0.416 0.000 0.817 66 G HN 1.377 nan 8.290 nan 0.000 0.546 67 S N -1.971 113.208 115.700 -0.870 0.000 2.672 67 S HA 0.800 5.261 4.470 -0.015 0.000 0.271 67 S C 1.146 175.496 174.600 -0.418 0.000 1.171 67 S CA 0.558 58.504 58.200 -0.424 0.000 0.817 67 S CB 0.978 64.040 63.200 -0.229 0.000 1.150 67 S HN 2.578 nan 8.310 nan 0.000 0.478 68 G N 1.901 110.637 108.800 -0.106 0.000 2.740 68 G HA2 -0.438 3.513 3.960 -0.015 0.000 0.365 68 G HA3 -0.438 3.513 3.960 -0.015 0.000 0.365 68 G C 1.015 175.987 174.900 0.120 0.000 1.135 68 G CA 2.926 48.022 45.100 -0.007 0.000 0.948 68 G HN 1.748 nan 8.290 nan 0.000 0.629 69 T N -3.273 111.314 114.554 0.055 0.000 2.986 69 T HA 0.404 4.744 4.350 -0.015 0.000 0.264 69 T C 0.182 175.009 174.700 0.211 0.000 0.964 69 T CA 1.021 63.264 62.100 0.238 0.000 0.895 69 T CB 0.772 69.715 68.868 0.124 0.000 1.163 69 T HN 0.389 nan 8.240 nan 0.000 0.517 70 D N 1.161 121.480 120.400 -0.135 0.000 2.329 70 D HA 0.550 5.180 4.640 -0.015 0.000 0.232 70 D C -1.226 174.875 176.300 -0.332 0.000 1.088 70 D CA -0.332 53.614 54.000 -0.090 0.000 0.835 70 D CB 0.635 41.387 40.800 -0.081 0.000 1.078 70 D HN 0.270 nan 8.370 nan 0.000 0.495 71 Y N 0.420 120.772 120.300 0.087 0.000 2.686 71 Y HA 0.731 5.272 4.550 -0.015 0.000 0.330 71 Y C 0.017 176.050 175.900 0.222 0.000 1.082 71 Y CA -1.149 57.038 58.100 0.144 0.000 1.158 71 Y CB 2.009 40.566 38.460 0.161 0.000 1.333 71 Y HN 0.120 nan 8.280 nan 0.000 0.519 72 S N 1.082 117.035 115.700 0.422 0.000 2.584 72 S HA 0.308 4.769 4.470 -0.015 0.000 0.282 72 S C -1.728 172.853 174.600 -0.032 0.000 1.138 72 S CA -0.604 57.725 58.200 0.214 0.000 0.987 72 S CB 1.062 64.302 63.200 0.067 0.000 1.137 72 S HN 0.553 nan 8.310 nan 0.000 0.457 73 L N 3.066 123.965 121.223 -0.540 0.000 2.421 73 L HA 0.879 5.210 4.340 -0.015 0.000 0.263 73 L C 0.094 176.665 176.870 -0.498 0.000 1.122 73 L CA 0.576 54.871 54.840 -0.908 0.000 0.804 73 L CB 1.499 42.397 42.059 -1.935 0.000 1.150 73 L HN 0.695 nan 8.230 nan 0.000 0.457 74 T N 4.692 119.050 114.554 -0.327 0.000 3.842 74 T HA 0.368 4.709 4.350 -0.015 0.000 0.336 74 T C -0.725 173.889 174.700 -0.143 0.000 0.900 74 T CA -0.459 61.513 62.100 -0.215 0.000 1.022 74 T CB -0.110 68.670 68.868 -0.147 0.000 1.068 74 T HN 0.467 nan 8.240 nan 0.000 0.464 75 I N 5.416 125.883 120.570 -0.171 0.000 2.389 75 I HA 0.123 4.284 4.170 -0.015 0.000 0.295 75 I C 2.082 178.078 176.117 -0.202 0.000 1.117 75 I CA -0.265 60.900 61.300 -0.226 0.000 1.317 75 I CB 0.851 38.700 38.000 -0.252 0.000 1.431 75 I HN 0.893 nan 8.210 nan 0.000 0.521 76 S N 5.203 120.792 115.700 -0.186 0.000 2.380 76 S HA -0.297 4.163 4.470 -0.015 0.000 0.229 76 S C 0.805 175.325 174.600 -0.133 0.000 1.050 76 S CA 1.542 59.660 58.200 -0.138 0.000 1.100 76 S CB -0.410 62.715 63.200 -0.124 0.000 0.984 76 S HN 0.785 nan 8.310 nan 0.000 0.434 77 N N -0.079 118.523 118.700 -0.163 0.000 2.504 77 N HA 0.481 5.212 4.740 -0.015 0.000 0.280 77 N C -1.002 174.420 175.510 -0.147 0.000 1.052 77 N CA -0.727 52.246 53.050 -0.129 0.000 0.887 77 N CB 1.216 39.639 38.487 -0.106 0.000 1.323 77 N HN 0.358 nan 8.380 nan 0.000 0.509 78 L N 2.105 123.262 121.223 -0.110 0.000 2.499 78 L HA 0.302 4.633 4.340 -0.015 0.000 0.281 78 L C -0.241 176.592 176.870 -0.061 0.000 1.234 78 L CA 1.020 55.809 54.840 -0.084 0.000 0.839 78 L CB 0.315 42.349 42.059 -0.042 0.000 1.104 78 L HN 0.631 nan 8.230 nan 0.000 0.500 79 E N 1.881 122.060 120.200 -0.035 0.000 2.383 79 E HA 0.089 4.430 4.350 -0.015 0.000 0.275 79 E C -0.349 176.266 176.600 0.025 0.000 0.918 79 E CA -0.686 55.706 56.400 -0.013 0.000 0.764 79 E CB 1.859 31.545 29.700 -0.024 0.000 1.252 79 E HN 0.601 nan 8.360 nan 0.000 0.449 80 Q N 1.760 121.575 119.800 0.025 0.000 2.082 80 Q HA -0.271 4.060 4.340 -0.015 0.000 0.211 80 Q C 1.465 177.502 176.000 0.061 0.000 1.002 80 Q CA 2.686 58.512 55.803 0.037 0.000 0.868 80 Q CB -0.115 28.638 28.738 0.025 0.000 0.931 80 Q HN 0.651 nan 8.270 nan 0.000 0.414 81 E N -1.033 119.207 120.200 0.066 0.000 2.510 81 E HA -0.164 4.177 4.350 -0.015 0.000 0.202 81 E C 0.203 176.892 176.600 0.149 0.000 1.072 81 E CA 1.041 57.496 56.400 0.092 0.000 0.883 81 E CB -0.017 29.736 29.700 0.088 0.000 0.818 81 E HN 0.415 nan 8.360 nan 0.000 0.548 82 D N 0.941 121.440 120.400 0.165 0.000 2.360 82 D HA 0.095 4.726 4.640 -0.015 0.000 0.210 82 D C 0.635 177.113 176.300 0.297 0.000 1.047 82 D CA -0.085 54.085 54.000 0.284 0.000 0.854 82 D CB 0.316 41.240 40.800 0.206 0.000 0.936 82 D HN 0.353 nan 8.370 nan 0.000 0.514 83 I N 0.571 121.249 120.570 0.181 0.000 2.363 83 I HA 0.400 4.561 4.170 -0.015 0.000 0.292 83 I C -0.342 175.847 176.117 0.120 0.000 1.075 83 I CA 0.011 61.407 61.300 0.161 0.000 1.333 83 I CB 0.016 38.076 38.000 0.101 0.000 1.415 83 I HN -0.090 nan 8.210 nan 0.000 0.502 84 A N 4.777 127.673 122.820 0.127 0.000 2.799 84 A HA 0.633 4.943 4.320 -0.015 0.000 0.308 84 A C -0.799 176.761 177.584 -0.040 0.000 1.108 84 A CA -0.574 51.451 52.037 -0.019 0.000 0.600 84 A CB 1.107 20.011 19.000 -0.160 0.000 1.452 84 A HN 0.489 nan 8.150 nan 0.000 0.617 85 T N 0.870 115.324 114.554 -0.168 0.000 2.797 85 T HA 0.642 4.982 4.350 -0.015 0.000 0.279 85 T C -1.550 172.956 174.700 -0.323 0.000 0.991 85 T CA 0.213 62.218 62.100 -0.157 0.000 0.979 85 T CB 0.451 69.228 68.868 -0.152 0.000 0.943 85 T HN 0.344 nan 8.240 nan 0.000 0.444 86 Y N 1.770 121.993 120.300 -0.128 0.000 2.360 86 Y HA 0.647 5.188 4.550 -0.015 0.000 0.337 86 Y C -0.317 175.564 175.900 -0.032 0.000 1.039 86 Y CA -1.258 56.868 58.100 0.044 0.000 1.109 86 Y CB 1.020 39.559 38.460 0.133 0.000 1.201 86 Y HN 0.556 nan 8.280 nan 0.000 0.458 87 F N 1.796 122.048 119.950 0.504 0.000 2.546 87 F HA 0.645 5.163 4.527 -0.016 0.000 0.320 87 F C -0.054 175.940 175.800 0.322 0.000 1.076 87 F CA -0.967 57.272 58.000 0.398 0.000 0.928 87 F CB 1.430 40.614 39.000 0.307 0.000 1.189 87 F HN 0.590 nan 8.300 nan 0.000 0.465 88 c N 1.296 120.003 118.600 0.179 0.000 2.630 88 c HA 0.897 5.458 4.570 -0.015 0.000 0.346 88 c C -0.928 173.105 174.090 -0.096 0.000 1.245 88 c CA -0.578 55.496 56.329 -0.424 0.000 1.804 88 c CB 1.741 43.568 42.510 -1.139 0.000 2.279 88 c HN 0.845 nan 8.230 nan 0.000 0.498 89 Q N 1.441 121.081 119.800 -0.268 0.000 2.378 89 Q HA 0.330 4.661 4.340 -0.015 0.000 0.262 89 Q C -1.814 174.011 176.000 -0.292 0.000 0.978 89 Q CA 0.089 55.691 55.803 -0.334 0.000 0.918 89 Q CB 2.160 30.600 28.738 -0.496 0.000 1.415 89 Q HN 1.035 nan 8.270 nan 0.000 0.409 90 Q N 0.980 120.614 119.800 -0.276 0.000 2.257 90 Q HA 0.718 5.049 4.340 -0.015 0.000 0.255 90 Q C 0.193 176.109 176.000 -0.139 0.000 0.920 90 Q CA -0.246 55.450 55.803 -0.180 0.000 0.927 90 Q CB 1.500 30.150 28.738 -0.147 0.000 1.229 90 Q HN 0.670 nan 8.270 nan 0.000 0.433 91 G N 1.973 110.742 108.800 -0.053 0.000 4.644 91 G HA2 0.099 4.050 3.960 -0.015 0.000 0.307 91 G HA3 0.099 4.050 3.960 -0.015 0.000 0.307 91 G C -0.106 174.749 174.900 -0.076 0.000 1.331 91 G CA -0.343 44.698 45.100 -0.097 0.000 1.059 91 G HN 0.689 nan 8.290 nan 0.000 0.590 92 N N -0.323 118.383 118.700 0.011 0.000 2.420 92 N HA 0.051 4.782 4.740 -0.015 0.000 0.185 92 N C 1.240 176.757 175.510 0.011 0.000 1.033 92 N CA 0.857 53.958 53.050 0.084 0.000 0.879 92 N CB 0.606 39.180 38.487 0.146 0.000 1.071 92 N HN 0.189 nan 8.380 nan 0.000 0.437 93 T N -0.992 113.557 114.554 -0.010 0.000 2.889 93 T HA 0.357 4.698 4.350 -0.015 0.000 0.278 93 T C 1.131 175.804 174.700 -0.045 0.000 0.995 93 T CA -0.651 61.437 62.100 -0.020 0.000 0.966 93 T CB 0.452 69.314 68.868 -0.011 0.000 1.237 93 T HN 0.072 nan 8.240 nan 0.000 0.591 94 L N 0.985 122.183 121.223 -0.041 0.000 2.071 94 L HA 0.237 4.568 4.340 -0.015 0.000 0.201 94 L C -1.221 175.618 176.870 -0.052 0.000 1.076 94 L CA 0.129 54.939 54.840 -0.050 0.000 0.755 94 L CB -0.693 41.341 42.059 -0.041 0.000 0.915 94 L HN 0.483 nan 8.230 nan 0.000 0.445 95 P HA -0.030 nan 4.420 nan 0.000 0.258 95 P C -1.079 176.185 177.300 -0.060 0.000 1.214 95 P CA 0.506 63.583 63.100 -0.039 0.000 0.872 95 P CB -0.093 31.593 31.700 -0.025 0.000 0.890 96 R N 2.158 122.608 120.500 -0.083 0.000 2.296 96 R HA 0.265 4.596 4.340 -0.015 0.000 0.323 96 R C 0.749 176.949 176.300 -0.167 0.000 1.067 96 R CA -0.161 55.849 56.100 -0.150 0.000 0.946 96 R CB -0.189 30.001 30.300 -0.183 0.000 0.991 96 R HN 0.389 nan 8.270 nan 0.000 0.448 97 T N -0.217 114.225 114.554 -0.188 0.000 2.945 97 T HA 0.576 4.916 4.350 -0.015 0.000 0.286 97 T C -0.093 174.456 174.700 -0.251 0.000 1.025 97 T CA -0.625 61.403 62.100 -0.121 0.000 1.039 97 T CB 1.036 69.873 68.868 -0.052 0.000 1.068 97 T HN 0.291 nan 8.240 nan 0.000 0.497 98 F N -0.355 119.566 119.950 -0.048 0.000 2.585 98 F HA 0.710 5.228 4.527 -0.015 0.000 0.350 98 F C 1.252 177.074 175.800 0.037 0.000 1.074 98 F CA -0.569 57.415 58.000 -0.027 0.000 1.032 98 F CB 1.346 40.292 39.000 -0.091 0.000 1.330 98 F HN 0.962 nan 8.300 nan 0.000 0.495 99 G N -0.538 108.471 108.800 0.349 0.000 2.522 99 G HA2 0.408 4.359 3.960 -0.015 0.000 0.304 99 G HA3 0.408 4.359 3.960 -0.015 0.000 0.304 99 G C 0.835 175.944 174.900 0.349 0.000 1.210 99 G CA -0.259 44.988 45.100 0.246 0.000 0.960 99 G HN 0.876 nan 8.290 nan 0.000 0.497 100 G N -1.222 107.716 108.800 0.228 0.000 2.443 100 G HA2 0.425 4.376 3.960 -0.015 0.000 0.219 100 G HA3 0.425 4.376 3.960 -0.015 0.000 0.219 100 G C 0.975 176.018 174.900 0.238 0.000 1.131 100 G CA 1.081 46.311 45.100 0.217 0.000 0.775 100 G HN 2.030 nan 8.290 nan 0.000 0.547 101 G N -2.291 106.529 108.800 0.033 0.000 2.885 101 G HA2 0.295 4.246 3.960 -0.015 0.000 0.685 101 G HA3 0.295 4.246 3.960 -0.015 0.000 0.685 101 G C -0.722 174.032 174.900 -0.243 0.000 1.216 101 G CA -0.344 44.432 45.100 -0.541 0.000 0.790 101 G HN 0.626 nan 8.290 nan 0.000 0.631 102 T N 1.940 116.354 114.554 -0.233 0.000 2.928 102 T HA 0.580 4.921 4.350 -0.015 0.000 0.296 102 T C -0.125 174.571 174.700 -0.008 0.000 1.000 102 T CA -0.668 61.405 62.100 -0.045 0.000 0.989 102 T CB 1.890 70.791 68.868 0.055 0.000 1.005 102 T HN 0.719 nan 8.240 nan 0.000 0.442 103 K N 3.773 124.178 120.400 0.008 0.000 2.206 103 K HA 0.538 4.849 4.320 -0.015 0.000 0.264 103 K C -0.692 175.966 176.600 0.096 0.000 0.967 103 K CA -0.770 55.547 56.287 0.051 0.000 0.844 103 K CB 0.718 33.232 32.500 0.023 0.000 1.099 103 K HN 0.515 nan 8.250 nan 0.000 0.441 104 L N 5.103 126.419 121.223 0.155 0.000 2.278 104 L HA 0.252 4.583 4.340 -0.015 0.000 0.287 104 L C 0.131 177.077 176.870 0.126 0.000 1.072 104 L CA -0.342 54.583 54.840 0.141 0.000 0.819 104 L CB 0.760 42.933 42.059 0.190 0.000 1.176 104 L HN 0.744 nan 8.230 nan 0.000 0.435 105 E N 4.162 124.434 120.200 0.120 0.000 2.212 105 E HA 0.503 4.844 4.350 -0.015 0.000 0.268 105 E C -0.708 175.982 176.600 0.150 0.000 0.902 105 E CA -0.864 55.623 56.400 0.147 0.000 0.779 105 E CB 1.911 31.731 29.700 0.200 0.000 1.172 105 E HN 0.443 nan 8.360 nan 0.000 0.409 106 I N 2.425 123.076 120.570 0.135 0.000 2.598 106 I HA 0.125 4.286 4.170 -0.015 0.000 0.284 106 I C 0.889 177.107 176.117 0.167 0.000 1.140 106 I CA 0.341 61.708 61.300 0.111 0.000 1.420 106 I CB 0.212 38.251 38.000 0.064 0.000 1.387 106 I HN 0.716 nan 8.210 nan 0.000 0.553 107 K N 7.692 128.163 120.400 0.118 0.000 2.350 107 K HA 0.413 4.724 4.320 -0.015 0.000 0.279 107 K C -0.079 176.488 176.600 -0.056 0.000 1.027 107 K CA -0.243 56.111 56.287 0.110 0.000 0.969 107 K CB 0.754 33.296 32.500 0.069 0.000 0.954 107 K HN 0.826 nan 8.250 nan 0.000 0.474 108 R N 0.318 120.627 120.500 -0.318 0.000 2.781 108 R HA 0.725 5.056 4.340 -0.015 0.000 0.269 108 R C -0.942 175.011 176.300 -0.578 0.000 1.025 108 R CA -0.206 55.594 56.100 -0.500 0.000 0.914 108 R CB 1.685 31.593 30.300 -0.652 0.000 1.236 108 R HN 0.811 nan 8.270 nan 0.000 0.465 109 A N 1.564 124.172 122.820 -0.353 0.000 2.371 109 A HA 0.276 4.587 4.320 -0.015 0.000 0.257 109 A C -0.731 176.752 177.584 -0.169 0.000 1.089 109 A CA -0.320 51.599 52.037 -0.197 0.000 0.794 109 A CB 0.231 19.175 19.000 -0.094 0.000 1.029 109 A HN 0.752 nan 8.150 nan 0.000 0.488 110 D N 0.189 120.597 120.400 0.013 0.000 2.443 110 D HA 0.400 5.031 4.640 -0.015 0.000 0.234 110 D C 0.107 176.498 176.300 0.151 0.000 1.172 110 D CA 1.906 56.016 54.000 0.183 0.000 0.878 110 D CB 0.515 41.436 40.800 0.201 0.000 1.204 110 D HN 0.822 nan 8.370 nan 0.000 0.453 111 A N 0.919 123.880 122.820 0.235 0.000 2.485 111 A HA 0.641 4.951 4.320 -0.015 0.000 0.285 111 A C -0.596 177.052 177.584 0.108 0.000 1.045 111 A CA -0.607 51.523 52.037 0.155 0.000 0.792 111 A CB 1.054 20.143 19.000 0.149 0.000 1.307 111 A HN 0.573 nan 8.150 nan 0.000 0.406 112 A N 4.717 127.556 122.820 0.031 0.000 2.440 112 A HA 0.687 4.998 4.320 -0.015 0.000 0.251 112 A C -1.882 175.648 177.584 -0.090 0.000 1.089 112 A CA -1.091 50.881 52.037 -0.108 0.000 0.779 112 A CB -0.379 18.602 19.000 -0.033 0.000 1.022 112 A HN 0.621 nan 8.150 nan 0.000 0.492 113 P HA 0.065 nan 4.420 nan 0.000 0.270 113 P C -0.231 177.021 177.300 -0.080 0.000 1.227 113 P CA 0.136 63.140 63.100 -0.159 0.000 0.788 113 P CB 0.381 31.702 31.700 -0.631 0.000 0.926 114 T N 1.353 115.906 114.554 -0.003 0.000 2.762 114 T HA 0.252 4.593 4.350 -0.015 0.000 0.303 114 T C -0.057 174.639 174.700 -0.007 0.000 0.977 114 T CA -0.296 61.807 62.100 0.005 0.000 0.961 114 T CB -0.190 68.704 68.868 0.042 0.000 0.944 114 T HN 0.052 nan 8.240 nan 0.000 0.481 115 V N 4.620 124.503 119.914 -0.050 0.000 2.353 115 V HA 0.338 4.449 4.120 -0.015 0.000 0.264 115 V C 0.331 176.387 176.094 -0.063 0.000 1.049 115 V CA -0.299 61.958 62.300 -0.072 0.000 0.896 115 V CB 0.940 32.689 31.823 -0.124 0.000 1.025 115 V HN 0.817 nan 8.190 nan 0.000 0.475 116 S N 5.724 121.409 115.700 -0.025 0.000 2.552 116 S HA 0.606 5.067 4.470 -0.015 0.000 0.314 116 S C -0.397 174.013 174.600 -0.316 0.000 1.099 116 S CA -0.349 57.754 58.200 -0.162 0.000 1.070 116 S CB 1.446 64.627 63.200 -0.032 0.000 0.998 116 S HN 0.663 nan 8.310 nan 0.000 0.474 117 I N 3.396 123.710 120.570 -0.426 0.000 2.498 117 I HA 0.615 4.776 4.170 -0.015 0.000 0.301 117 I C -1.659 174.139 176.117 -0.532 0.000 0.984 117 I CA -0.955 60.203 61.300 -0.237 0.000 1.204 117 I CB 0.782 38.839 38.000 0.094 0.000 1.362 117 I HN 0.545 nan 8.210 nan 0.000 0.471 118 F N 6.495 126.580 119.950 0.226 0.000 2.562 118 F HA 0.437 4.959 4.527 -0.009 0.000 0.319 118 F C -2.313 173.494 175.800 0.012 0.000 1.154 118 F CA -2.076 55.957 58.000 0.056 0.000 0.931 118 F CB 1.428 40.474 39.000 0.077 0.000 1.198 118 F HN 0.264 nan 8.300 nan 0.000 0.444 119 P HA 0.165 nan 4.420 nan 0.000 0.269 119 P C -2.488 174.756 177.300 -0.093 0.000 1.209 119 P CA -1.034 61.968 63.100 -0.165 0.000 0.776 119 P CB 0.047 31.450 31.700 -0.495 0.000 0.876 120 P HA -0.021 nan 4.420 nan 0.000 0.267 120 P C 0.162 177.348 177.300 -0.190 0.000 1.201 120 P CA 0.249 63.184 63.100 -0.274 0.000 0.775 120 P CB 0.211 31.573 31.700 -0.564 0.000 0.854 121 S N 0.059 115.677 115.700 -0.137 0.000 2.669 121 S HA 0.230 4.690 4.470 -0.015 0.000 0.270 121 S C 1.476 176.025 174.600 -0.084 0.000 1.225 121 S CA 0.285 58.430 58.200 -0.092 0.000 0.991 121 S CB 0.645 63.802 63.200 -0.072 0.000 0.987 121 S HN 0.466 nan 8.310 nan 0.000 0.552 122 S N 0.949 116.617 115.700 -0.052 0.000 2.355 122 S HA -0.141 4.320 4.470 -0.015 0.000 0.222 122 S C 1.455 176.032 174.600 -0.037 0.000 1.031 122 S CA 1.252 59.431 58.200 -0.035 0.000 0.993 122 S CB -1.118 62.071 63.200 -0.019 0.000 0.859 122 S HN 0.794 nan 8.310 nan 0.000 0.453 123 E N 1.719 121.896 120.200 -0.038 0.000 2.048 123 E HA -0.237 4.104 4.350 -0.015 0.000 0.202 123 E C 2.301 178.876 176.600 -0.041 0.000 1.021 123 E CA 1.901 58.280 56.400 -0.035 0.000 0.825 123 E CB -0.501 29.178 29.700 -0.035 0.000 0.756 123 E HN 0.780 nan 8.360 nan 0.000 0.454 124 Q N 0.187 119.954 119.800 -0.056 0.000 2.119 124 Q HA -0.120 4.210 4.340 -0.015 0.000 0.201 124 Q C 2.255 178.215 176.000 -0.066 0.000 0.972 124 Q CA 0.865 56.631 55.803 -0.063 0.000 0.847 124 Q CB -0.152 28.537 28.738 -0.081 0.000 0.903 124 Q HN 0.339 nan 8.270 nan 0.000 0.433 125 L N 0.422 121.597 121.223 -0.079 0.000 2.127 125 L HA -0.133 4.198 4.340 -0.015 0.000 0.211 125 L C 1.097 177.949 176.870 -0.029 0.000 1.089 125 L CA 1.114 55.911 54.840 -0.072 0.000 0.757 125 L CB 0.038 42.054 42.059 -0.073 0.000 0.899 125 L HN 0.151 nan 8.230 nan 0.000 0.434 126 T N -1.023 113.517 114.554 -0.024 0.000 3.256 126 T HA 0.159 4.500 4.350 -0.015 0.000 0.237 126 T C 0.383 175.075 174.700 -0.014 0.000 0.908 126 T CA 0.177 62.271 62.100 -0.011 0.000 0.966 126 T CB -0.047 68.816 68.868 -0.008 0.000 1.134 126 T HN 0.105 nan 8.240 nan 0.000 0.573 127 S N -0.064 115.626 115.700 -0.017 0.000 2.690 127 S HA 0.409 4.870 4.470 -0.015 0.000 0.227 127 S C 1.318 175.908 174.600 -0.017 0.000 0.750 127 S CA -0.165 58.025 58.200 -0.017 0.000 1.015 127 S CB 0.257 63.444 63.200 -0.021 0.000 1.556 127 S HN 0.661 nan 8.310 nan 0.000 0.487 128 G N 1.399 110.192 108.800 -0.011 0.000 2.708 128 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.229 128 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.229 128 G C 0.503 175.395 174.900 -0.014 0.000 1.236 128 G CA 0.062 45.157 45.100 -0.007 0.000 0.749 128 G HN 1.093 nan 8.290 nan 0.000 0.515 129 G N 0.078 108.858 108.800 -0.033 0.000 2.476 129 G HA2 0.752 4.703 3.960 -0.015 0.000 0.286 129 G HA3 0.752 4.703 3.960 -0.015 0.000 0.286 129 G C -0.238 174.605 174.900 -0.096 0.000 1.177 129 G CA 0.497 45.565 45.100 -0.053 0.000 0.870 129 G HN 1.739 nan 8.290 nan 0.000 0.528 130 A N 0.695 123.437 122.820 -0.129 0.000 2.446 130 A HA 0.666 4.977 4.320 -0.015 0.000 0.282 130 A C -0.302 177.132 177.584 -0.250 0.000 1.102 130 A CA -0.496 51.380 52.037 -0.267 0.000 0.737 130 A CB 1.355 20.159 19.000 -0.327 0.000 1.212 130 A HN 0.651 nan 8.150 nan 0.000 0.434 131 S N 1.619 117.169 115.700 -0.250 0.000 2.594 131 S HA 0.415 4.875 4.470 -0.015 0.000 0.322 131 S C -0.129 174.356 174.600 -0.191 0.000 1.085 131 S CA -0.438 57.639 58.200 -0.205 0.000 1.116 131 S CB 1.017 64.130 63.200 -0.145 0.000 0.979 131 S HN 0.638 nan 8.310 nan 0.000 0.465 132 V N 4.400 124.177 119.914 -0.230 0.000 2.405 132 V HA 0.271 4.382 4.120 -0.015 0.000 0.264 132 V C 0.332 176.409 176.094 -0.028 0.000 1.048 132 V CA -0.472 61.773 62.300 -0.091 0.000 0.966 132 V CB 0.430 32.147 31.823 -0.176 0.000 1.015 132 V HN 0.569 nan 8.190 nan 0.000 0.477 133 V N 4.318 124.349 119.914 0.195 0.000 2.713 133 V HA 0.504 4.615 4.120 -0.015 0.000 0.307 133 V C 0.024 176.321 176.094 0.338 0.000 1.052 133 V CA -0.420 61.991 62.300 0.184 0.000 0.967 133 V CB 1.936 33.743 31.823 -0.028 0.000 1.019 133 V HN 1.005 nan 8.190 nan 0.000 0.459 134 c N 4.418 123.102 118.600 0.139 0.000 2.535 134 c HA 0.738 5.299 4.570 -0.015 0.000 0.319 134 c C -1.197 172.778 174.090 -0.192 0.000 1.171 134 c CA -0.725 55.591 56.329 -0.021 0.000 1.394 134 c CB 0.498 42.889 42.510 -0.198 0.000 1.990 134 c HN 0.686 nan 8.230 nan 0.000 0.466 135 F N 5.518 125.521 119.950 0.088 0.000 2.467 135 F HA 0.637 5.159 4.527 -0.008 0.000 0.336 135 F C 0.085 175.875 175.800 -0.017 0.000 1.123 135 F CA -0.742 57.307 58.000 0.081 0.000 0.964 135 F CB 1.424 40.536 39.000 0.186 0.000 1.136 135 F HN 0.301 nan 8.300 nan 0.000 0.447 136 L N 4.746 126.057 121.223 0.147 0.000 2.384 136 L HA 0.417 4.748 4.340 -0.015 0.000 0.261 136 L C -0.584 176.371 176.870 0.141 0.000 1.024 136 L CA -0.528 54.284 54.840 -0.047 0.000 0.899 136 L CB 0.363 42.245 42.059 -0.295 0.000 1.243 136 L HN 0.526 nan 8.230 nan 0.000 0.449 137 N N 1.594 120.411 118.700 0.195 0.000 2.492 137 N HA 0.219 4.950 4.740 -0.015 0.000 0.289 137 N C -0.121 175.605 175.510 0.360 0.000 1.133 137 N CA -0.573 52.653 53.050 0.292 0.000 0.961 137 N CB 1.016 39.592 38.487 0.148 0.000 1.186 137 N HN 0.373 nan 8.380 nan 0.000 0.493 138 N N 0.056 118.942 118.700 0.311 0.000 2.652 138 N HA -0.223 4.508 4.740 -0.015 0.000 0.281 138 N C -1.151 174.545 175.510 0.309 0.000 1.084 138 N CA 0.769 53.945 53.050 0.210 0.000 0.775 138 N CB -1.312 37.243 38.487 0.113 0.000 0.923 138 N HN 0.435 nan 8.380 nan 0.000 0.558 139 F N -1.763 118.257 119.950 0.118 0.000 2.740 139 F HA 0.885 5.401 4.527 -0.018 0.000 0.357 139 F C -0.397 175.603 175.800 0.334 0.000 1.141 139 F CA -1.412 56.649 58.000 0.102 0.000 1.044 139 F CB 1.398 40.345 39.000 -0.088 0.000 1.430 139 F HN 0.022 nan 8.300 nan 0.000 0.518 140 Y N 0.008 120.520 120.300 0.354 0.000 2.458 140 Y HA 0.348 4.888 4.550 -0.016 0.000 0.330 140 Y C -3.043 173.135 175.900 0.463 0.000 1.292 140 Y CA -2.132 56.173 58.100 0.342 0.000 1.262 140 Y CB 1.361 39.953 38.460 0.220 0.000 1.324 140 Y HN 0.384 nan 8.280 nan 0.000 0.468 141 P HA 0.132 nan 4.420 nan 0.000 0.273 141 P C -0.031 177.197 177.300 -0.120 0.000 1.252 141 P CA 1.112 64.132 63.100 -0.132 0.000 0.809 141 P CB 0.538 32.197 31.700 -0.067 0.000 1.017 142 K N -0.036 120.051 120.400 -0.521 0.000 2.505 142 K HA 0.001 4.312 4.320 -0.015 0.000 0.192 142 K C 0.394 176.896 176.600 -0.164 0.000 1.025 142 K CA 0.875 56.744 56.287 -0.696 0.000 1.086 142 K CB -1.106 30.355 32.500 -1.732 0.000 0.840 142 K HN 0.705 nan 8.250 nan 0.000 0.514 143 D N -0.188 120.216 120.400 0.007 0.000 2.392 143 D HA 0.367 4.998 4.640 -0.015 0.000 0.228 143 D C -0.812 175.633 176.300 0.240 0.000 1.074 143 D CA -0.456 53.594 54.000 0.084 0.000 0.838 143 D CB 1.030 41.808 40.800 -0.037 0.000 1.067 143 D HN 0.253 nan 8.370 nan 0.000 0.511 144 I N 2.053 122.845 120.570 0.370 0.000 2.582 144 I HA 0.234 4.395 4.170 -0.015 0.000 0.292 144 I C -1.072 175.163 176.117 0.197 0.000 1.066 144 I CA -0.844 60.632 61.300 0.294 0.000 1.053 144 I CB 2.068 40.170 38.000 0.171 0.000 1.241 144 I HN 0.341 nan 8.210 nan 0.000 0.421 145 N N 7.162 125.923 118.700 0.101 0.000 2.456 145 N HA 0.434 5.165 4.740 -0.015 0.000 0.288 145 N C -1.726 173.788 175.510 0.007 0.000 1.059 145 N CA -0.149 52.943 53.050 0.071 0.000 0.946 145 N CB 1.851 40.363 38.487 0.041 0.000 1.150 145 N HN 0.363 nan 8.380 nan 0.000 0.479 146 V N 2.319 122.235 119.914 0.004 0.000 2.656 146 V HA 0.519 4.629 4.120 -0.015 0.000 0.307 146 V C -0.285 175.774 176.094 -0.059 0.000 1.051 146 V CA -0.888 61.363 62.300 -0.082 0.000 0.893 146 V CB 1.707 33.466 31.823 -0.107 0.000 0.999 146 V HN 0.767 nan 8.190 nan 0.000 0.426 147 K N 2.634 122.945 120.400 -0.147 0.000 2.501 147 K HA 0.541 4.852 4.320 -0.015 0.000 0.252 147 K C -1.937 174.564 176.600 -0.164 0.000 0.934 147 K CA -0.539 55.708 56.287 -0.066 0.000 0.797 147 K CB 1.981 34.461 32.500 -0.034 0.000 1.270 147 K HN 0.582 nan 8.250 nan 0.000 0.431 148 W N 2.259 123.542 121.300 -0.029 0.000 2.481 148 W HA 0.557 5.206 4.660 -0.018 0.000 0.369 148 W C -0.527 175.958 176.519 -0.055 0.000 1.235 148 W CA -0.421 56.904 57.345 -0.034 0.000 1.344 148 W CB 1.480 30.931 29.460 -0.015 0.000 1.360 148 W HN 0.317 nan 8.180 nan 0.000 0.658 149 K N 1.600 122.138 120.400 0.231 0.000 2.582 149 K HA 0.316 4.627 4.320 -0.015 0.000 0.259 149 K C -1.500 175.059 176.600 -0.067 0.000 0.973 149 K CA -0.570 55.739 56.287 0.037 0.000 0.880 149 K CB 1.618 34.105 32.500 -0.023 0.000 1.310 149 K HN 0.300 nan 8.250 nan 0.000 0.443 150 I N 2.907 123.355 120.570 -0.203 0.000 2.331 150 I HA 0.107 4.268 4.170 -0.015 0.000 0.292 150 I C -0.045 175.783 176.117 -0.482 0.000 0.998 150 I CA -0.172 60.832 61.300 -0.493 0.000 1.267 150 I CB 1.060 38.705 38.000 -0.591 0.000 1.386 150 I HN 0.687 nan 8.210 nan 0.000 0.476 151 D N 5.696 125.805 120.400 -0.486 0.000 2.686 151 D HA -0.170 4.461 4.640 -0.015 0.000 0.235 151 D C 0.871 177.056 176.300 -0.192 0.000 1.160 151 D CA 1.430 55.255 54.000 -0.292 0.000 0.645 151 D CB -0.789 39.869 40.800 -0.236 0.000 1.039 151 D HN 1.131 nan 8.370 nan 0.000 0.423 152 G N -0.614 108.086 108.800 -0.166 0.000 2.372 152 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.297 152 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.297 152 G C 0.688 175.531 174.900 -0.096 0.000 1.005 152 G CA 0.873 45.908 45.100 -0.108 0.000 1.173 152 G HN 0.529 nan 8.290 nan 0.000 0.511 153 S N -0.804 114.834 115.700 -0.102 0.000 4.055 153 S HA 0.828 5.289 4.470 -0.015 0.000 0.180 153 S C 1.097 175.665 174.600 -0.053 0.000 1.191 153 S CA 0.635 58.787 58.200 -0.081 0.000 1.195 153 S CB 0.031 63.168 63.200 -0.105 0.000 1.932 153 S HN 1.703 nan 8.310 nan 0.000 0.781 154 A N 0.770 123.556 122.820 -0.056 0.000 2.378 154 A HA 0.870 5.181 4.320 -0.015 0.000 0.293 154 A C 0.554 178.144 177.584 0.011 0.000 1.250 154 A CA -0.192 51.833 52.037 -0.021 0.000 0.915 154 A CB 0.917 19.903 19.000 -0.023 0.000 1.402 154 A HN 0.531 nan 8.150 nan 0.000 0.502 155 R N -3.260 117.263 120.500 0.039 0.000 2.890 155 R HA 0.190 4.521 4.340 -0.015 0.000 0.101 155 R C 0.143 176.471 176.300 0.047 0.000 1.054 155 R CA 0.551 56.704 56.100 0.090 0.000 0.858 155 R CB -0.397 29.994 30.300 0.153 0.000 0.757 155 R HN 0.769 nan 8.270 nan 0.000 0.370 156 Q N -0.133 119.702 119.800 0.059 0.000 1.980 156 Q HA -0.234 4.097 4.340 -0.015 0.000 0.328 156 Q C -0.579 175.438 176.000 0.027 0.000 1.949 156 Q CA 2.149 57.976 55.803 0.040 0.000 0.868 156 Q CB -1.952 26.799 28.738 0.023 0.000 1.785 156 Q HN 0.607 nan 8.270 nan 0.000 0.713 157 N N 1.898 120.603 118.700 0.009 0.000 2.497 157 N HA 0.378 5.109 4.740 -0.015 0.000 0.271 157 N C 1.183 176.675 175.510 -0.031 0.000 1.142 157 N CA 1.395 54.443 53.050 -0.004 0.000 0.965 157 N CB 0.964 39.450 38.487 -0.002 0.000 1.077 157 N HN 0.786 nan 8.380 nan 0.000 0.462 158 G N -0.005 108.773 108.800 -0.035 0.000 2.213 158 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.236 158 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.236 158 G C -0.036 174.800 174.900 -0.106 0.000 0.991 158 G CA 0.000 45.059 45.100 -0.070 0.000 0.629 158 G HN 0.484 nan 8.290 nan 0.000 0.517 159 V N 1.919 121.784 119.914 -0.080 0.000 2.614 159 V HA 0.601 4.712 4.120 -0.015 0.000 0.291 159 V C 0.754 176.846 176.094 -0.003 0.000 1.049 159 V CA 0.101 62.362 62.300 -0.065 0.000 1.038 159 V CB 1.590 33.443 31.823 0.051 0.000 0.980 159 V HN 0.338 nan 8.190 nan 0.000 0.481 160 L N 4.615 125.838 121.223 -0.000 0.000 2.436 160 L HA 0.527 4.858 4.340 -0.015 0.000 0.268 160 L C -0.490 176.380 176.870 -0.001 0.000 0.974 160 L CA -0.462 54.387 54.840 0.015 0.000 0.826 160 L CB 2.314 44.367 42.059 -0.009 0.000 1.291 160 L HN 0.754 nan 8.230 nan 0.000 0.406 161 N N 0.974 119.659 118.700 -0.025 0.000 2.741 161 N HA 0.753 5.484 4.740 -0.015 0.000 0.310 161 N C -1.140 174.205 175.510 -0.276 0.000 1.295 161 N CA -0.749 52.151 53.050 -0.250 0.000 0.893 161 N CB 1.881 40.090 38.487 -0.463 0.000 1.247 161 N HN 0.390 nan 8.380 nan 0.000 0.596 162 S N -0.989 114.307 115.700 -0.672 0.000 2.606 162 S HA 0.316 4.777 4.470 -0.015 0.000 0.290 162 S C -2.266 172.122 174.600 -0.354 0.000 1.103 162 S CA -0.741 57.325 58.200 -0.223 0.000 0.870 162 S CB 0.394 63.575 63.200 -0.031 0.000 1.077 162 S HN 0.537 nan 8.310 nan 0.000 0.448 163 W N 2.688 124.067 121.300 0.132 0.000 2.781 163 W HA 0.484 5.136 4.660 -0.013 0.000 0.345 163 W C 0.278 176.881 176.519 0.140 0.000 1.085 163 W CA -0.791 56.647 57.345 0.156 0.000 1.198 163 W CB 1.920 31.457 29.460 0.129 0.000 1.423 163 W HN 0.823 nan 8.180 nan 0.000 0.532 164 T N -1.572 113.195 114.554 0.355 0.000 2.912 164 T HA 0.206 4.547 4.350 -0.015 0.000 0.280 164 T C -0.422 174.432 174.700 0.257 0.000 0.989 164 T CA -0.616 61.625 62.100 0.235 0.000 0.995 164 T CB 2.284 71.242 68.868 0.151 0.000 1.077 164 T HN 0.246 nan 8.240 nan 0.000 0.531 165 D N 0.158 120.651 120.400 0.155 0.000 2.225 165 D HA 0.080 4.710 4.640 -0.015 0.000 0.249 165 D C -0.019 176.251 176.300 -0.050 0.000 1.052 165 D CA -0.432 53.649 54.000 0.135 0.000 0.909 165 D CB 1.343 42.196 40.800 0.089 0.000 1.186 165 D HN 0.662 nan 8.370 nan 0.000 0.431 166 Q N 2.163 121.793 119.800 -0.284 0.000 2.618 166 Q HA -0.179 4.152 4.340 -0.015 0.000 0.344 166 Q C -0.641 175.172 176.000 -0.312 0.000 1.073 166 Q CA 0.319 55.689 55.803 -0.722 0.000 1.105 166 Q CB 0.263 28.627 28.738 -0.623 0.000 1.028 166 Q HN 0.340 nan 8.270 nan 0.000 0.397 167 D N 1.913 122.145 120.400 -0.280 0.000 2.450 167 D HA -0.056 4.575 4.640 -0.015 0.000 0.247 167 D C 0.830 177.067 176.300 -0.105 0.000 1.162 167 D CA 0.706 54.626 54.000 -0.134 0.000 0.879 167 D CB 0.814 41.553 40.800 -0.102 0.000 1.163 167 D HN 0.537 nan 8.370 nan 0.000 0.472 168 S N 2.736 118.399 115.700 -0.063 0.000 2.561 168 S HA -0.045 4.416 4.470 -0.015 0.000 0.225 168 S C 1.397 175.977 174.600 -0.033 0.000 0.977 168 S CA 0.274 58.449 58.200 -0.042 0.000 0.926 168 S CB 0.088 63.275 63.200 -0.021 0.000 0.769 168 S HN 0.343 nan 8.310 nan 0.000 0.533 169 K N 2.285 122.664 120.400 -0.034 0.000 1.995 169 K HA 0.059 4.370 4.320 -0.015 0.000 0.217 169 K C 1.037 177.618 176.600 -0.031 0.000 1.030 169 K CA 1.637 57.909 56.287 -0.026 0.000 0.971 169 K CB -0.403 32.083 32.500 -0.023 0.000 0.775 169 K HN 0.645 nan 8.250 nan 0.000 0.446 170 D N -1.257 119.122 120.400 -0.035 0.000 2.301 170 D HA 0.058 4.689 4.640 -0.015 0.000 0.287 170 D C -0.039 176.229 176.300 -0.053 0.000 1.179 170 D CA -0.221 53.757 54.000 -0.038 0.000 1.060 170 D CB 0.020 40.804 40.800 -0.028 0.000 1.135 170 D HN -0.058 nan 8.370 nan 0.000 0.531 171 S N -1.666 114.001 115.700 -0.054 0.000 2.902 171 S HA 0.257 4.718 4.470 -0.015 0.000 0.250 171 S C -0.421 174.155 174.600 -0.039 0.000 1.046 171 S CA -0.509 57.657 58.200 -0.056 0.000 1.069 171 S CB -0.285 62.906 63.200 -0.015 0.000 0.967 171 S HN 0.626 nan 8.310 nan 0.000 0.530 172 T N -0.302 114.204 114.554 -0.080 0.000 2.899 172 T HA 0.677 5.018 4.350 -0.015 0.000 0.284 172 T C -0.336 174.159 174.700 -0.343 0.000 1.004 172 T CA -0.326 61.731 62.100 -0.072 0.000 1.043 172 T CB 0.832 69.704 68.868 0.005 0.000 1.013 172 T HN 0.145 nan 8.240 nan 0.000 0.518 173 Y N -0.432 119.684 120.300 -0.308 0.000 2.618 173 Y HA 0.693 5.234 4.550 -0.015 0.000 0.326 173 Y C 0.668 176.239 175.900 -0.549 0.000 1.168 173 Y CA -0.890 56.969 58.100 -0.402 0.000 1.269 173 Y CB 2.087 40.230 38.460 -0.529 0.000 1.388 173 Y HN 0.801 nan 8.280 nan 0.000 0.528 174 S N 1.037 116.707 115.700 -0.050 0.000 2.543 174 S HA 0.563 5.024 4.470 -0.015 0.000 0.274 174 S C -1.547 173.318 174.600 0.442 0.000 1.149 174 S CA -0.851 57.571 58.200 0.370 0.000 0.866 174 S CB 1.817 65.169 63.200 0.253 0.000 1.111 174 S HN 0.589 nan 8.310 nan 0.000 0.457 175 M N 2.659 122.555 119.600 0.492 0.000 2.433 175 M HA 0.608 5.079 4.480 -0.015 0.000 0.290 175 M C -1.554 174.763 176.300 0.028 0.000 1.173 175 M CA -0.351 54.999 55.300 0.084 0.000 0.905 175 M CB 2.023 34.540 32.600 -0.139 0.000 1.692 175 M HN 0.759 nan 8.290 nan 0.000 0.462 176 S N 1.797 117.448 115.700 -0.081 0.000 2.532 176 S HA 0.658 5.119 4.470 -0.015 0.000 0.299 176 S C -0.930 173.575 174.600 -0.157 0.000 1.105 176 S CA -0.653 57.492 58.200 -0.092 0.000 1.018 176 S CB 1.763 64.926 63.200 -0.061 0.000 1.021 176 S HN 0.675 nan 8.310 nan 0.000 0.483 177 S N 2.987 118.645 115.700 -0.069 0.000 2.667 177 S HA 0.486 4.947 4.470 -0.015 0.000 0.304 177 S C -0.328 174.422 174.600 0.250 0.000 1.135 177 S CA -0.470 57.777 58.200 0.078 0.000 1.125 177 S CB 0.229 63.538 63.200 0.183 0.000 0.996 177 S HN 0.779 nan 8.310 nan 0.000 0.474 178 T N 5.948 120.532 114.554 0.050 0.000 2.884 178 T HA 0.311 4.652 4.350 -0.015 0.000 0.298 178 T C -0.322 174.240 174.700 -0.230 0.000 0.998 178 T CA -0.414 61.658 62.100 -0.047 0.000 1.124 178 T CB 0.705 69.519 68.868 -0.089 0.000 0.931 178 T HN 0.620 nan 8.240 nan 0.000 0.531 179 L N 3.197 124.084 121.223 -0.559 0.000 2.307 179 L HA 0.617 4.948 4.340 -0.015 0.000 0.284 179 L C -0.232 176.381 176.870 -0.429 0.000 1.023 179 L CA -0.204 54.151 54.840 -0.808 0.000 0.810 179 L CB 1.577 42.619 42.059 -1.694 0.000 1.231 179 L HN 0.666 nan 8.230 nan 0.000 0.423 180 T N 6.273 120.661 114.554 -0.277 0.000 2.840 180 T HA 0.692 5.032 4.350 -0.015 0.000 0.287 180 T C -0.606 174.038 174.700 -0.093 0.000 0.991 180 T CA -0.320 61.681 62.100 -0.166 0.000 0.964 180 T CB 0.603 69.398 68.868 -0.122 0.000 0.954 180 T HN 0.513 nan 8.240 nan 0.000 0.438 181 L N 2.762 123.954 121.223 -0.052 0.000 2.303 181 L HA 0.688 5.018 4.340 -0.015 0.000 0.256 181 L C 0.583 177.467 176.870 0.025 0.000 1.034 181 L CA -1.465 53.388 54.840 0.022 0.000 0.832 181 L CB 2.161 44.294 42.059 0.124 0.000 1.403 181 L HN 0.621 nan 8.230 nan 0.000 0.419 182 T N -2.851 111.733 114.554 0.050 0.000 2.869 182 T HA 0.146 4.487 4.350 -0.015 0.000 0.295 182 T C 0.867 175.617 174.700 0.084 0.000 0.987 182 T CA -0.529 61.596 62.100 0.042 0.000 1.109 182 T CB 1.403 70.294 68.868 0.038 0.000 0.932 182 T HN 0.784 nan 8.240 nan 0.000 0.518 183 K N 1.763 122.200 120.400 0.063 0.000 2.077 183 K HA -0.312 3.999 4.320 -0.015 0.000 0.213 183 K C 1.704 178.388 176.600 0.141 0.000 1.051 183 K CA 2.522 58.877 56.287 0.112 0.000 0.929 183 K CB -0.580 31.957 32.500 0.062 0.000 0.715 183 K HN 0.837 nan 8.250 nan 0.000 0.451 184 D N 0.299 120.749 120.400 0.082 0.000 2.172 184 D HA -0.208 4.423 4.640 -0.015 0.000 0.196 184 D C 1.413 177.750 176.300 0.062 0.000 0.999 184 D CA 1.876 55.910 54.000 0.058 0.000 0.856 184 D CB 0.000 40.822 40.800 0.035 0.000 0.934 184 D HN 0.519 nan 8.370 nan 0.000 0.453 185 E N -1.543 118.715 120.200 0.097 0.000 2.086 185 E HA -0.130 4.211 4.350 -0.015 0.000 0.190 185 E C 1.922 178.638 176.600 0.193 0.000 0.975 185 E CA 0.443 56.913 56.400 0.116 0.000 0.813 185 E CB -0.370 29.414 29.700 0.141 0.000 0.768 185 E HN 0.404 nan 8.360 nan 0.000 0.457 186 Y N 2.612 122.989 120.300 0.129 0.000 2.165 186 Y HA -0.196 4.346 4.550 -0.014 0.000 0.286 186 Y C 1.655 177.678 175.900 0.204 0.000 1.155 186 Y CA 1.641 59.858 58.100 0.195 0.000 1.164 186 Y CB 0.091 38.583 38.460 0.054 0.000 0.978 186 Y HN -0.030 nan 8.280 nan 0.000 0.513 187 E N -0.255 119.968 120.200 0.039 0.000 2.511 187 E HA -0.056 4.285 4.350 -0.015 0.000 0.196 187 E C 1.427 177.963 176.600 -0.107 0.000 1.066 187 E CA 0.108 56.473 56.400 -0.059 0.000 0.871 187 E CB -0.022 29.703 29.700 0.042 0.000 0.863 187 E HN 0.478 nan 8.360 nan 0.000 0.520 188 R N 0.773 121.178 120.500 -0.159 0.000 2.334 188 R HA 0.120 4.451 4.340 -0.015 0.000 0.220 188 R C 0.039 175.953 176.300 -0.643 0.000 0.917 188 R CA 0.338 56.226 56.100 -0.353 0.000 1.073 188 R CB 0.295 30.357 30.300 -0.397 0.000 1.056 188 R HN 0.185 nan 8.270 nan 0.000 0.506 189 H N -2.082 116.932 119.070 -0.094 0.000 2.930 189 H HA 0.186 4.733 4.556 -0.016 0.000 0.371 189 H C 0.358 175.605 175.328 -0.136 0.000 1.169 189 H CA -0.317 55.628 56.048 -0.171 0.000 1.157 189 H CB 1.322 30.881 29.762 -0.339 0.000 1.789 189 H HN 0.081 nan 8.280 nan 0.000 0.547 190 N N 0.504 119.201 118.700 -0.005 0.000 2.230 190 N HA 0.180 4.911 4.740 -0.015 0.000 0.202 190 N C -0.039 175.493 175.510 0.038 0.000 1.119 190 N CA 0.400 53.465 53.050 0.025 0.000 0.851 190 N CB 0.557 39.053 38.487 0.015 0.000 0.990 190 N HN 0.513 nan 8.380 nan 0.000 0.497 191 S N -0.987 114.653 115.700 -0.099 0.000 2.563 191 S HA 0.613 5.074 4.470 -0.015 0.000 0.279 191 S C -2.009 172.373 174.600 -0.364 0.000 1.155 191 S CA -0.642 57.498 58.200 -0.101 0.000 0.928 191 S CB 0.354 63.503 63.200 -0.086 0.000 1.107 191 S HN 0.248 nan 8.310 nan 0.000 0.462 192 Y N 1.054 121.086 120.300 -0.445 0.000 2.391 192 Y HA 0.771 5.313 4.550 -0.013 0.000 0.341 192 Y C 0.537 176.214 175.900 -0.371 0.000 0.965 192 Y CA -0.676 57.195 58.100 -0.382 0.000 1.067 192 Y CB 2.287 40.498 38.460 -0.416 0.000 1.199 192 Y HN 0.901 nan 8.280 nan 0.000 0.450 193 T N 0.602 115.151 114.554 -0.009 0.000 2.908 193 T HA 0.519 4.860 4.350 -0.015 0.000 0.290 193 T C -1.240 173.364 174.700 -0.159 0.000 1.034 193 T CA -0.642 61.415 62.100 -0.072 0.000 1.010 193 T CB 1.344 70.160 68.868 -0.088 0.000 1.068 193 T HN 0.840 nan 8.240 nan 0.000 0.481 194 c N 3.952 122.351 118.600 -0.335 0.000 2.291 194 c HA 0.610 5.171 4.570 -0.015 0.000 0.322 194 c C -0.059 173.778 174.090 -0.423 0.000 1.205 194 c CA -0.449 55.468 56.329 -0.687 0.000 1.495 194 c CB -0.927 41.118 42.510 -0.774 0.000 2.127 194 c HN 1.048 nan 8.230 nan 0.000 0.452 195 E N 3.646 123.617 120.200 -0.381 0.000 2.081 195 E HA 0.597 4.938 4.350 -0.015 0.000 0.276 195 E C -0.429 176.034 176.600 -0.228 0.000 0.950 195 E CA -0.119 56.142 56.400 -0.233 0.000 0.776 195 E CB 1.179 30.787 29.700 -0.152 0.000 1.094 195 E HN 0.852 nan 8.360 nan 0.000 0.402 196 A N 3.850 126.553 122.820 -0.196 0.000 2.273 196 A HA 0.348 4.659 4.320 -0.015 0.000 0.320 196 A C -0.314 177.214 177.584 -0.094 0.000 1.358 196 A CA -0.595 51.340 52.037 -0.171 0.000 0.910 196 A CB 0.916 19.784 19.000 -0.220 0.000 1.159 196 A HN 0.519 nan 8.150 nan 0.000 0.526 197 T N 3.856 118.379 114.554 -0.052 0.000 2.738 197 T HA 0.332 4.673 4.350 -0.015 0.000 0.298 197 T C -0.250 174.482 174.700 0.052 0.000 0.962 197 T CA 0.130 62.227 62.100 -0.004 0.000 0.972 197 T CB -0.226 68.637 68.868 -0.009 0.000 0.928 197 T HN 0.709 nan 8.240 nan 0.000 0.474 198 H N 2.365 121.409 119.070 -0.042 0.000 2.731 198 H HA 0.394 4.942 4.556 -0.014 0.000 0.368 198 H C -0.540 174.798 175.328 0.017 0.000 1.168 198 H CA -1.004 55.037 56.048 -0.011 0.000 1.181 198 H CB 1.401 31.145 29.762 -0.030 0.000 1.743 198 H HN 0.240 nan 8.280 nan 0.000 0.547 199 K N 2.240 122.363 120.400 -0.461 0.000 3.001 199 K HA 0.130 4.441 4.320 -0.015 0.000 0.257 199 K C 0.494 177.028 176.600 -0.109 0.000 1.290 199 K CA -0.014 56.133 56.287 -0.235 0.000 1.252 199 K CB 0.133 32.497 32.500 -0.227 0.000 1.656 199 K HN 0.475 nan 8.250 nan 0.000 0.351 200 T N -2.580 112.085 114.554 0.184 0.000 2.966 200 T HA 0.187 4.528 4.350 -0.015 0.000 0.254 200 T C 0.007 174.803 174.700 0.160 0.000 0.961 200 T CA 0.012 62.293 62.100 0.301 0.000 0.915 200 T CB 0.336 69.532 68.868 0.546 0.000 1.186 200 T HN 0.289 nan 8.240 nan 0.000 0.505 201 S N -0.439 115.338 115.700 0.128 0.000 2.685 201 S HA 0.547 5.008 4.470 -0.015 0.000 0.282 201 S C 0.491 175.118 174.600 0.045 0.000 1.159 201 S CA 0.178 58.419 58.200 0.069 0.000 0.833 201 S CB 1.658 64.892 63.200 0.056 0.000 1.151 201 S HN 0.266 nan 8.310 nan 0.000 0.485 202 T N -0.890 113.680 114.554 0.025 0.000 3.084 202 T HA 0.413 4.754 4.350 -0.015 0.000 0.270 202 T C -0.196 174.508 174.700 0.006 0.000 1.008 202 T CA -0.216 61.892 62.100 0.013 0.000 0.900 202 T CB 0.059 68.933 68.868 0.009 0.000 1.084 202 T HN 0.273 nan 8.240 nan 0.000 0.538 203 S N 3.287 118.991 115.700 0.007 0.000 2.596 203 S HA 0.570 5.031 4.470 -0.015 0.000 0.318 203 S C -2.734 171.861 174.600 -0.008 0.000 1.097 203 S CA -0.957 57.241 58.200 -0.003 0.000 1.080 203 S CB 1.292 64.490 63.200 -0.003 0.000 0.991 203 S HN 0.195 nan 8.310 nan 0.000 0.471 204 P HA -0.031 nan 4.420 nan 0.000 0.263 204 P C -0.439 176.835 177.300 -0.043 0.000 1.162 204 P CA -0.255 62.825 63.100 -0.034 0.000 0.758 204 P CB 0.187 31.858 31.700 -0.048 0.000 0.773 205 I N 5.483 126.019 120.570 -0.057 0.000 2.294 205 I HA 0.228 4.389 4.170 -0.015 0.000 0.295 205 I C -0.674 175.386 176.117 -0.095 0.000 1.098 205 I CA -0.538 60.721 61.300 -0.067 0.000 1.277 205 I CB -0.025 37.928 38.000 -0.077 0.000 1.434 205 I HN 0.055 nan 8.210 nan 0.000 0.498 206 V N 8.298 128.162 119.914 -0.083 0.000 2.483 206 V HA 0.683 4.794 4.120 -0.015 0.000 0.295 206 V C -0.824 175.218 176.094 -0.087 0.000 1.035 206 V CA -0.408 61.831 62.300 -0.102 0.000 0.896 206 V CB 1.422 33.194 31.823 -0.086 0.000 0.986 206 V HN 0.644 nan 8.190 nan 0.000 0.447 207 K N 4.803 125.138 120.400 -0.108 0.000 2.471 207 K HA 0.649 4.960 4.320 -0.015 0.000 0.252 207 K C -0.619 175.952 176.600 -0.048 0.000 0.938 207 K CA -0.292 55.954 56.287 -0.068 0.000 0.796 207 K CB 1.918 34.365 32.500 -0.088 0.000 1.161 207 K HN 0.998 nan 8.250 nan 0.000 0.425 208 S N 1.160 116.870 115.700 0.017 0.000 2.851 208 S HA 0.904 5.365 4.470 -0.015 0.000 0.313 208 S C -0.740 173.981 174.600 0.201 0.000 1.163 208 S CA -0.806 57.409 58.200 0.026 0.000 0.850 208 S CB 1.402 64.580 63.200 -0.035 0.000 1.245 208 S HN 0.528 nan 8.310 nan 0.000 0.558 209 F N -1.793 118.218 119.950 0.102 0.000 2.769 209 F HA 0.562 5.082 4.527 -0.012 0.000 0.313 209 F C -2.046 173.847 175.800 0.156 0.000 1.146 209 F CA -1.073 56.991 58.000 0.106 0.000 0.934 209 F CB 0.610 39.668 39.000 0.096 0.000 1.283 209 F HN 0.633 nan 8.300 nan 0.000 0.443 210 N N 2.189 121.171 118.700 0.470 0.000 2.400 210 N HA 0.263 4.993 4.740 -0.015 0.000 0.288 210 N C 0.442 176.221 175.510 0.447 0.000 1.024 210 N CA -0.848 52.407 53.050 0.340 0.000 0.894 210 N CB 2.330 40.926 38.487 0.182 0.000 1.173 210 N HN 0.609 nan 8.380 nan 0.000 0.487 211 R N 1.604 122.341 120.500 0.395 0.000 2.081 211 R HA -0.025 4.306 4.340 -0.015 0.000 0.235 211 R C -0.219 176.196 176.300 0.192 0.000 1.131 211 R CA 1.303 57.597 56.100 0.324 0.000 0.960 211 R CB -0.055 30.327 30.300 0.138 0.000 0.856 211 R HN 0.552 nan 8.270 nan 0.000 0.436 212 N N 1.256 120.039 118.700 0.137 0.000 3.044 212 N HA 0.011 4.741 4.740 -0.015 0.000 0.254 212 N C -0.903 174.658 175.510 0.085 0.000 1.253 212 N CA 0.110 53.216 53.050 0.094 0.000 0.944 212 N CB 0.828 39.353 38.487 0.063 0.000 1.217 212 N HN 0.374 nan 8.380 nan 0.000 0.498 213 E N 0.146 120.402 120.200 0.094 0.000 3.923 213 E HA 0.149 4.490 4.350 -0.015 0.000 0.169 213 E C -1.154 175.487 176.600 0.068 0.000 1.035 213 E CA -0.422 56.025 56.400 0.078 0.000 1.513 213 E CB -0.597 29.158 29.700 0.093 0.000 1.154 213 E HN 0.127 nan 8.360 nan 0.000 0.396 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.451 4.460 -0.015 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568