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 2v64_1_H DATA FIRST_RESID 9 DATA SEQUENCE QGITLRGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD DATA SEQUENCE LELIKYLNNV VEQLKDWLYK CSVQKLVVVI SNIESGEVLE RWQFDIECDK DATA SEQUENCE XXXXXXGSGE KSQKAIQDEI RSVIRQITAT VTFLPLLEVS CSFDLLIYTD DATA SEQUENCE KDLVVPEKWE ESGPQFITNS EEVRLRSFTT TIHKVNS 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 9 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 9 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 10 G N 1.175 109.954 108.800 -0.036 0.000 2.606 10 G HA2 0.705 4.666 3.960 0.002 0.000 0.262 10 G HA3 0.705 4.666 3.960 0.002 0.000 0.262 10 G C -0.254 174.635 174.900 -0.018 0.000 1.394 10 G CA -1.136 43.934 45.100 -0.050 0.000 1.044 10 G HN 0.453 nan 8.290 nan 0.000 0.553 11 I N 0.644 121.188 120.570 -0.044 0.000 2.496 11 I HA 0.156 4.327 4.170 0.002 0.000 0.285 11 I C 0.333 176.547 176.117 0.163 0.000 1.080 11 I CA 0.052 61.380 61.300 0.045 0.000 1.404 11 I CB 1.196 39.209 38.000 0.023 0.000 1.403 11 I HN 0.150 nan 8.210 nan 0.000 0.539 12 T N 7.667 122.322 114.554 0.168 0.000 2.806 12 T HA 0.448 4.799 4.350 0.002 0.000 0.290 12 T C -0.017 174.842 174.700 0.265 0.000 0.966 12 T CA -0.364 61.853 62.100 0.194 0.000 1.060 12 T CB 0.568 69.515 68.868 0.131 0.000 0.927 12 T HN 0.300 nan 8.240 nan 0.000 0.485 13 L N 5.402 126.799 121.223 0.289 0.000 2.337 13 L HA 0.459 4.800 4.340 0.002 0.000 0.269 13 L C 0.562 177.566 176.870 0.223 0.000 1.018 13 L CA -0.780 54.257 54.840 0.327 0.000 0.876 13 L CB 0.487 42.745 42.059 0.332 0.000 1.236 13 L HN 0.532 nan 8.230 nan 0.000 0.436 14 R N 2.254 122.886 120.500 0.220 0.000 2.393 14 R HA 0.929 5.270 4.340 0.002 0.000 0.310 14 R C -0.184 176.168 176.300 0.088 0.000 0.968 14 R CA -0.419 55.759 56.100 0.131 0.000 0.867 14 R CB 2.123 32.492 30.300 0.116 0.000 1.124 14 R HN 0.583 nan 8.270 nan 0.000 0.450 15 G N 1.190 109.998 108.800 0.012 0.000 2.345 15 G HA2 0.083 4.044 3.960 0.002 0.000 0.285 15 G HA3 0.083 4.044 3.960 0.002 0.000 0.285 15 G C -1.410 173.446 174.900 -0.074 0.000 1.297 15 G CA -0.691 44.374 45.100 -0.059 0.000 0.875 15 G HN 0.651 nan 8.290 nan 0.000 0.506 16 S N 0.061 115.697 115.700 -0.106 0.000 2.652 16 S HA 0.637 5.108 4.470 0.002 0.000 0.270 16 S C 1.770 176.314 174.600 -0.094 0.000 1.243 16 S CA 0.548 58.704 58.200 -0.073 0.000 0.999 16 S CB 1.432 64.598 63.200 -0.057 0.000 0.973 16 S HN 2.028 nan 8.310 nan 0.000 0.544 17 A N 1.936 124.728 122.820 -0.046 0.000 1.882 17 A HA -0.310 4.011 4.320 0.002 0.000 0.220 17 A C 2.141 179.671 177.584 -0.091 0.000 1.253 17 A CA 2.347 54.359 52.037 -0.041 0.000 0.664 17 A CB -1.522 17.492 19.000 0.023 0.000 0.838 17 A HN 1.032 nan 8.150 nan 0.000 0.460 18 E N -1.029 119.120 120.200 -0.086 0.000 2.085 18 E HA -0.221 4.130 4.350 0.002 0.000 0.194 18 E C 1.830 178.323 176.600 -0.179 0.000 0.994 18 E CA 1.631 57.967 56.400 -0.106 0.000 0.801 18 E CB -0.458 29.201 29.700 -0.070 0.000 0.743 18 E HN 0.444 nan 8.360 nan 0.000 0.453 19 I N 1.242 121.658 120.570 -0.255 0.000 2.252 19 I HA -0.185 3.986 4.170 0.002 0.000 0.245 19 I C 2.393 178.082 176.117 -0.714 0.000 1.102 19 I CA 0.588 61.574 61.300 -0.524 0.000 1.385 19 I CB -0.212 37.444 38.000 -0.573 0.000 1.064 19 I HN 0.033 nan 8.210 nan 0.000 0.414 20 V N 0.555 120.219 119.914 -0.417 0.000 2.407 20 V HA -0.284 3.837 4.120 0.002 0.000 0.248 20 V C 2.626 178.652 176.094 -0.113 0.000 1.055 20 V CA 1.750 63.907 62.300 -0.239 0.000 1.049 20 V CB -1.151 30.612 31.823 -0.100 0.000 0.662 20 V HN 0.493 nan 8.190 nan 0.000 0.455 21 A N -0.775 121.969 122.820 -0.128 0.000 1.873 21 A HA -0.253 4.067 4.320 0.002 0.000 0.215 21 A C 2.268 179.807 177.584 -0.074 0.000 1.186 21 A CA 1.891 53.890 52.037 -0.063 0.000 0.616 21 A CB -0.506 18.438 19.000 -0.092 0.000 0.823 21 A HN 0.583 nan 8.150 nan 0.000 0.442 22 E N -1.001 119.078 120.200 -0.201 0.000 2.038 22 E HA -0.195 4.156 4.350 0.002 0.000 0.195 22 E C 1.767 178.138 176.600 -0.383 0.000 1.000 22 E CA 1.412 57.594 56.400 -0.364 0.000 0.803 22 E CB -0.235 29.280 29.700 -0.308 0.000 0.750 22 E HN 0.542 nan 8.360 nan 0.000 0.448 23 F N 0.233 120.031 119.950 -0.253 0.000 2.095 23 F HA -0.203 4.326 4.527 0.002 0.000 0.298 23 F C 2.273 178.046 175.800 -0.045 0.000 1.104 23 F CA 0.860 58.828 58.000 -0.053 0.000 1.232 23 F CB -1.403 37.629 39.000 0.053 0.000 0.987 23 F HN 0.136 nan 8.300 nan 0.000 0.475 24 F N 0.588 120.529 119.950 -0.016 0.000 2.091 24 F HA -0.273 4.255 4.527 0.002 0.000 0.299 24 F C 2.788 178.509 175.800 -0.131 0.000 1.103 24 F CA 1.826 59.705 58.000 -0.202 0.000 1.228 24 F CB -0.960 37.921 39.000 -0.199 0.000 0.984 24 F HN -0.027 nan 8.300 nan 0.000 0.477 25 S N -0.050 115.540 115.700 -0.182 0.000 2.353 25 S HA -0.239 4.231 4.470 0.002 0.000 0.222 25 S C 2.256 176.813 174.600 -0.072 0.000 1.035 25 S CA 1.827 59.899 58.200 -0.215 0.000 1.025 25 S CB -0.925 62.157 63.200 -0.197 0.000 0.902 25 S HN 0.472 nan 8.310 nan 0.000 0.440 26 F N 1.351 121.295 119.950 -0.011 0.000 2.095 26 F HA -0.065 4.463 4.527 0.001 0.000 0.298 26 F C 2.801 178.570 175.800 -0.053 0.000 1.104 26 F CA 0.506 58.505 58.000 -0.002 0.000 1.232 26 F CB -0.981 38.041 39.000 0.037 0.000 0.987 26 F HN 0.414 nan 8.300 nan 0.000 0.475 27 G N 0.626 109.499 108.800 0.120 0.000 2.480 27 G HA2 -0.304 3.657 3.960 0.002 0.000 0.216 27 G HA3 -0.304 3.657 3.960 0.002 0.000 0.216 27 G C 1.601 176.466 174.900 -0.058 0.000 1.200 27 G CA 0.939 46.062 45.100 0.039 0.000 0.782 27 G HN 0.455 nan 8.290 nan 0.000 0.554 28 I N 0.289 120.708 120.570 -0.252 0.000 2.454 28 I HA -0.153 4.018 4.170 0.002 0.000 0.254 28 I C 2.224 178.333 176.117 -0.013 0.000 1.156 28 I CA 1.169 62.369 61.300 -0.166 0.000 1.433 28 I CB -0.269 37.538 38.000 -0.323 0.000 1.082 28 I HN 0.108 nan 8.210 nan 0.000 0.432 29 N N 0.489 119.207 118.700 0.030 0.000 2.058 29 N HA -0.204 4.537 4.740 0.002 0.000 0.191 29 N C 1.995 177.564 175.510 0.098 0.000 1.037 29 N CA 1.721 54.867 53.050 0.160 0.000 0.848 29 N CB -0.228 38.386 38.487 0.211 0.000 1.021 29 N HN 0.321 nan 8.380 nan 0.000 0.422 30 S N 0.994 116.706 115.700 0.020 0.000 2.374 30 S HA -0.072 4.399 4.470 0.002 0.000 0.227 30 S C 2.124 176.680 174.600 -0.074 0.000 1.037 30 S CA 0.852 59.032 58.200 -0.033 0.000 1.024 30 S CB -0.214 62.973 63.200 -0.022 0.000 0.861 30 S HN 0.217 nan 8.310 nan 0.000 0.456 31 I N 1.190 121.665 120.570 -0.158 0.000 2.179 31 I HA -0.201 3.970 4.170 0.002 0.000 0.242 31 I C 2.222 178.289 176.117 -0.082 0.000 1.088 31 I CA 1.127 62.251 61.300 -0.293 0.000 1.357 31 I CB -0.411 37.209 38.000 -0.632 0.000 1.051 31 I HN 0.292 nan 8.210 nan 0.000 0.409 32 L N -0.515 120.721 121.223 0.021 0.000 2.043 32 L HA -0.284 4.057 4.340 0.002 0.000 0.212 32 L C 2.696 179.624 176.870 0.097 0.000 1.075 32 L CA 1.738 56.653 54.840 0.125 0.000 0.752 32 L CB -0.784 41.416 42.059 0.235 0.000 0.891 32 L HN 0.316 nan 8.230 nan 0.000 0.432 33 Y N 0.507 120.614 120.300 -0.321 0.000 2.130 33 Y HA -0.214 4.337 4.550 0.003 0.000 0.287 33 Y C 2.759 178.473 175.900 -0.310 0.000 1.124 33 Y CA 1.418 59.084 58.100 -0.723 0.000 1.118 33 Y CB -0.304 37.325 38.460 -1.385 0.000 0.994 33 Y HN 0.097 nan 8.280 nan 0.000 0.497 34 Q N -0.043 119.588 119.800 -0.282 0.000 2.030 34 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 34 Q C 2.006 177.887 176.000 -0.199 0.000 0.986 34 Q CA 1.519 57.161 55.803 -0.268 0.000 0.843 34 Q CB -0.218 28.489 28.738 -0.051 0.000 0.904 34 Q HN 0.324 nan 8.270 nan 0.000 0.420 35 R N -0.362 120.095 120.500 -0.071 0.000 2.357 35 R HA -0.009 4.332 4.340 0.002 0.000 0.202 35 R C 1.109 177.403 176.300 -0.011 0.000 1.047 35 R CA 0.835 56.945 56.100 0.016 0.000 1.034 35 R CB -0.500 29.881 30.300 0.134 0.000 0.875 35 R HN 0.541 nan 8.270 nan 0.000 0.473 36 G N 1.244 109.993 108.800 -0.085 0.000 2.160 36 G HA2 -0.243 3.718 3.960 0.002 0.000 0.251 36 G HA3 -0.243 3.718 3.960 0.002 0.000 0.251 36 G C 0.827 175.752 174.900 0.041 0.000 1.008 36 G CA 0.250 45.323 45.100 -0.045 0.000 0.724 36 G HN 0.243 nan 8.290 nan 0.000 0.514 37 I N -1.366 119.262 120.570 0.096 0.000 2.361 37 I HA 0.088 4.259 4.170 0.002 0.000 0.251 37 I C 1.240 177.424 176.117 0.113 0.000 1.133 37 I CA 0.767 62.134 61.300 0.112 0.000 1.413 37 I CB -0.923 37.158 38.000 0.136 0.000 1.073 37 I HN 0.322 nan 8.210 nan 0.000 0.424 38 Y N -0.136 120.244 120.300 0.133 0.000 2.570 38 Y HA 0.448 4.998 4.550 0.001 0.000 0.345 38 Y C -2.172 173.872 175.900 0.241 0.000 1.014 38 Y CA -2.489 55.722 58.100 0.185 0.000 1.063 38 Y CB 1.522 40.133 38.460 0.252 0.000 1.272 38 Y HN -0.199 nan 8.280 nan 0.000 0.477 39 P HA 0.141 nan 4.420 nan 0.000 0.271 39 P C 0.053 177.605 177.300 0.419 0.000 1.216 39 P CA 0.287 63.538 63.100 0.251 0.000 0.776 39 P CB 1.052 32.843 31.700 0.151 0.000 0.881 40 S N 2.102 117.995 115.700 0.321 0.000 2.370 40 S HA -0.189 4.282 4.470 0.002 0.000 0.226 40 S C 1.567 176.424 174.600 0.428 0.000 1.033 40 S CA 1.346 59.811 58.200 0.442 0.000 1.011 40 S CB -0.637 62.718 63.200 0.259 0.000 0.852 40 S HN 0.662 nan 8.310 nan 0.000 0.457 41 E N 1.066 121.418 120.200 0.254 0.000 2.331 41 E HA -0.140 4.211 4.350 0.002 0.000 0.199 41 E C 1.250 177.945 176.600 0.159 0.000 1.008 41 E CA 1.139 57.645 56.400 0.176 0.000 0.843 41 E CB -0.964 28.803 29.700 0.111 0.000 0.761 41 E HN 0.363 nan 8.360 nan 0.000 0.507 42 T N 0.340 115.008 114.554 0.191 0.000 3.085 42 T HA 0.069 4.420 4.350 0.002 0.000 0.263 42 T C 0.050 174.649 174.700 -0.168 0.000 1.127 42 T CA 0.417 62.522 62.100 0.007 0.000 1.103 42 T CB -0.177 68.679 68.868 -0.020 0.000 0.921 42 T HN 0.049 nan 8.240 nan 0.000 0.510 43 F N 0.417 120.411 119.950 0.073 0.000 2.457 43 F HA 0.630 5.158 4.527 0.002 0.000 0.330 43 F C 0.690 176.460 175.800 -0.049 0.000 1.069 43 F CA -0.826 57.170 58.000 -0.007 0.000 1.009 43 F CB 1.585 40.553 39.000 -0.053 0.000 1.276 43 F HN -0.278 nan 8.300 nan 0.000 0.492 44 T N 0.022 114.653 114.554 0.129 0.000 2.792 44 T HA 0.482 4.833 4.350 0.002 0.000 0.303 44 T C -1.130 173.563 174.700 -0.011 0.000 1.310 44 T CA -0.895 61.224 62.100 0.031 0.000 1.007 44 T CB 1.132 70.006 68.868 0.010 0.000 1.335 44 T HN 0.551 nan 8.240 nan 0.000 0.504 45 R N 0.950 121.428 120.500 -0.036 0.000 2.457 45 R HA 0.725 5.066 4.340 0.002 0.000 0.284 45 R C -0.485 175.790 176.300 -0.041 0.000 1.024 45 R CA -0.751 55.315 56.100 -0.058 0.000 1.025 45 R CB 1.422 31.685 30.300 -0.062 0.000 1.063 45 R HN 0.550 nan 8.270 nan 0.000 0.493 46 V N -1.277 118.605 119.914 -0.053 0.000 3.087 46 V HA 0.399 4.520 4.120 0.002 0.000 0.306 46 V C -1.256 174.803 176.094 -0.059 0.000 1.187 46 V CA -1.270 61.006 62.300 -0.040 0.000 0.999 46 V CB 2.420 34.235 31.823 -0.014 0.000 1.049 46 V HN 0.519 nan 8.190 nan 0.000 0.431 47 Q N 1.757 121.529 119.800 -0.046 0.000 2.256 47 Q HA 0.743 5.083 4.340 0.002 0.000 0.257 47 Q C -0.932 175.036 176.000 -0.054 0.000 0.936 47 Q CA -0.392 55.378 55.803 -0.054 0.000 0.903 47 Q CB 2.032 30.743 28.738 -0.044 0.000 1.263 47 Q HN 0.816 nan 8.270 nan 0.000 0.440 48 K N 0.903 121.270 120.400 -0.055 0.000 2.543 48 K HA 0.275 4.596 4.320 0.002 0.000 0.255 48 K C -1.362 175.264 176.600 0.043 0.000 0.934 48 K CA -0.529 55.734 56.287 -0.040 0.000 0.810 48 K CB 0.869 33.420 32.500 0.085 0.000 1.315 48 K HN 0.490 nan 8.250 nan 0.000 0.433 49 Y N 1.605 121.941 120.300 0.061 0.000 3.875 49 Y HA -0.309 4.242 4.550 0.001 0.000 0.216 49 Y C 1.179 177.093 175.900 0.024 0.000 1.148 49 Y CA 1.575 59.713 58.100 0.063 0.000 1.629 49 Y CB -1.700 36.827 38.460 0.112 0.000 1.506 49 Y HN 1.006 nan 8.280 nan 0.000 0.629 50 G N -1.499 107.333 108.800 0.053 0.000 2.179 50 G HA2 -0.297 3.663 3.960 0.002 0.000 0.260 50 G HA3 -0.297 3.663 3.960 0.002 0.000 0.260 50 G C 0.072 174.983 174.900 0.018 0.000 0.977 50 G CA 0.276 45.396 45.100 0.033 0.000 0.641 50 G HN 0.496 nan 8.290 nan 0.000 0.533 51 L N -0.264 120.968 121.223 0.014 0.000 2.298 51 L HA 0.772 5.113 4.340 0.002 0.000 0.268 51 L C 0.287 177.117 176.870 -0.066 0.000 1.010 51 L CA -1.070 53.754 54.840 -0.028 0.000 0.812 51 L CB 1.804 43.839 42.059 -0.040 0.000 1.331 51 L HN 0.023 nan 8.230 nan 0.000 0.450 52 T N 2.059 116.562 114.554 -0.086 0.000 2.771 52 T HA 0.668 5.019 4.350 0.002 0.000 0.281 52 T C -0.401 174.206 174.700 -0.154 0.000 0.982 52 T CA -0.344 61.694 62.100 -0.102 0.000 0.978 52 T CB 0.957 69.776 68.868 -0.081 0.000 0.930 52 T HN 0.225 nan 8.240 nan 0.000 0.447 53 L N 3.111 124.225 121.223 -0.183 0.000 2.354 53 L HA 0.561 4.901 4.340 0.002 0.000 0.269 53 L C -1.032 175.742 176.870 -0.159 0.000 1.005 53 L CA -1.278 53.421 54.840 -0.235 0.000 0.819 53 L CB 1.708 43.512 42.059 -0.425 0.000 1.311 53 L HN 0.308 nan 8.230 nan 0.000 0.423 54 L N 3.485 124.609 121.223 -0.165 0.000 2.276 54 L HA 0.614 4.955 4.340 0.002 0.000 0.286 54 L C -0.109 176.782 176.870 0.035 0.000 1.061 54 L CA -0.152 54.593 54.840 -0.158 0.000 0.807 54 L CB 1.441 43.243 42.059 -0.428 0.000 1.177 54 L HN 0.367 nan 8.230 nan 0.000 0.429 55 V N -0.150 119.863 119.914 0.166 0.000 3.114 55 V HA 0.684 4.805 4.120 0.002 0.000 0.308 55 V C -0.085 176.102 176.094 0.155 0.000 1.168 55 V CA -0.730 61.711 62.300 0.234 0.000 1.015 55 V CB 1.649 33.542 31.823 0.116 0.000 1.050 55 V HN 0.672 nan 8.190 nan 0.000 0.433 56 T N 1.066 115.524 114.554 -0.161 0.000 2.813 56 T HA 0.448 4.798 4.350 0.002 0.000 0.297 56 T C 0.969 175.474 174.700 -0.326 0.000 1.036 56 T CA 0.698 62.396 62.100 -0.671 0.000 1.044 56 T CB 0.961 69.330 68.868 -0.831 0.000 0.993 56 T HN 1.594 nan 8.240 nan 0.000 0.535 57 T N -0.438 113.924 114.554 -0.321 0.000 3.170 57 T HA 0.247 4.598 4.350 0.002 0.000 0.288 57 T C -0.030 174.578 174.700 -0.153 0.000 0.992 57 T CA -0.440 61.558 62.100 -0.171 0.000 0.909 57 T CB -0.086 68.716 68.868 -0.110 0.000 1.133 57 T HN 0.557 nan 8.240 nan 0.000 0.530 58 D N 1.585 121.858 120.400 -0.211 0.000 2.344 58 D HA 0.267 4.908 4.640 0.002 0.000 0.253 58 D C 1.290 177.520 176.300 -0.116 0.000 1.255 58 D CA -0.543 53.381 54.000 -0.127 0.000 0.894 58 D CB 0.611 41.344 40.800 -0.111 0.000 1.067 58 D HN -0.049 nan 8.370 nan 0.000 0.492 59 L N 4.404 125.581 121.223 -0.077 0.000 1.997 59 L HA -0.246 4.095 4.340 0.002 0.000 0.216 59 L C 1.930 178.743 176.870 -0.094 0.000 1.074 59 L CA 1.874 56.668 54.840 -0.077 0.000 0.763 59 L CB -0.549 41.478 42.059 -0.053 0.000 0.890 59 L HN 0.563 nan 8.230 nan 0.000 0.434 60 E N -0.729 119.428 120.200 -0.072 0.000 2.035 60 E HA -0.317 4.033 4.350 0.002 0.000 0.204 60 E C 2.167 178.623 176.600 -0.241 0.000 1.025 60 E CA 1.916 58.247 56.400 -0.115 0.000 0.835 60 E CB -0.960 28.732 29.700 -0.013 0.000 0.764 60 E HN 0.445 nan 8.360 nan 0.000 0.457 61 L N 1.278 122.386 121.223 -0.193 0.000 2.079 61 L HA -0.138 4.203 4.340 0.002 0.000 0.210 61 L C 2.282 179.034 176.870 -0.197 0.000 1.081 61 L CA 1.365 56.059 54.840 -0.242 0.000 0.752 61 L CB -0.437 41.487 42.059 -0.224 0.000 0.896 61 L HN 0.102 nan 8.230 nan 0.000 0.433 62 I N -0.570 119.894 120.570 -0.175 0.000 2.142 62 I HA -0.336 3.835 4.170 0.002 0.000 0.240 62 I C 2.473 178.511 176.117 -0.132 0.000 1.078 62 I CA 1.565 62.781 61.300 -0.140 0.000 1.343 62 I CB -0.441 37.486 38.000 -0.121 0.000 1.046 62 I HN 0.250 nan 8.210 nan 0.000 0.405 63 K N 0.067 120.385 120.400 -0.136 0.000 2.020 63 K HA -0.276 4.045 4.320 0.002 0.000 0.212 63 K C 2.236 178.736 176.600 -0.168 0.000 1.050 63 K CA 2.139 58.344 56.287 -0.137 0.000 0.929 63 K CB -0.572 31.852 32.500 -0.127 0.000 0.714 63 K HN 0.268 nan 8.250 nan 0.000 0.443 64 Y N 1.707 121.793 120.300 -0.355 0.000 2.097 64 Y HA -0.224 4.327 4.550 0.002 0.000 0.282 64 Y C 2.028 177.738 175.900 -0.317 0.000 1.152 64 Y CA 1.362 59.210 58.100 -0.420 0.000 1.136 64 Y CB -0.313 37.688 38.460 -0.764 0.000 0.975 64 Y HN -0.024 nan 8.280 nan 0.000 0.498 65 L N 0.602 121.711 121.223 -0.190 0.000 2.042 65 L HA -0.318 4.023 4.340 0.002 0.000 0.210 65 L C 2.446 179.204 176.870 -0.186 0.000 1.076 65 L CA 1.964 56.697 54.840 -0.178 0.000 0.749 65 L CB -0.711 41.313 42.059 -0.057 0.000 0.893 65 L HN 0.491 nan 8.230 nan 0.000 0.432 66 N N -0.170 118.429 118.700 -0.169 0.000 2.120 66 N HA -0.248 4.493 4.740 0.002 0.000 0.188 66 N C 1.691 177.105 175.510 -0.160 0.000 1.024 66 N CA 1.108 54.074 53.050 -0.139 0.000 0.852 66 N CB 0.001 38.415 38.487 -0.122 0.000 1.003 66 N HN 0.375 nan 8.380 nan 0.000 0.424 67 N N 1.020 119.587 118.700 -0.222 0.000 2.106 67 N HA -0.140 4.601 4.740 0.002 0.000 0.188 67 N C 1.968 177.390 175.510 -0.148 0.000 1.029 67 N CA 1.392 54.318 53.050 -0.207 0.000 0.848 67 N CB -0.112 38.196 38.487 -0.298 0.000 1.007 67 N HN 0.255 nan 8.380 nan 0.000 0.423 68 V N -0.105 119.664 119.914 -0.241 0.000 2.453 68 V HA -0.051 4.070 4.120 0.002 0.000 0.247 68 V C 2.249 178.292 176.094 -0.084 0.000 1.048 68 V CA 1.231 63.489 62.300 -0.069 0.000 1.049 68 V CB -0.522 31.237 31.823 -0.106 0.000 0.672 68 V HN 0.028 nan 8.190 nan 0.000 0.457 69 V N 0.651 120.521 119.914 -0.073 0.000 2.490 69 V HA -0.199 3.921 4.120 0.002 0.000 0.250 69 V C 2.705 178.718 176.094 -0.134 0.000 1.061 69 V CA 2.440 64.713 62.300 -0.045 0.000 1.064 69 V CB -0.705 31.116 31.823 -0.005 0.000 0.670 69 V HN 0.680 nan 8.190 nan 0.000 0.461 70 E N -0.027 120.083 120.200 -0.150 0.000 2.107 70 E HA -0.233 4.118 4.350 0.002 0.000 0.191 70 E C 2.178 178.607 176.600 -0.285 0.000 0.982 70 E CA 1.132 57.425 56.400 -0.178 0.000 0.809 70 E CB -0.188 29.428 29.700 -0.140 0.000 0.756 70 E HN 0.566 nan 8.360 nan 0.000 0.459 71 Q N -0.052 119.529 119.800 -0.366 0.000 2.119 71 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 71 Q C 1.990 177.351 176.000 -1.065 0.000 0.972 71 Q CA 1.111 56.445 55.803 -0.781 0.000 0.847 71 Q CB -0.375 27.747 28.738 -1.026 0.000 0.903 71 Q HN 0.386 nan 8.270 nan 0.000 0.433 72 L N 0.519 121.341 121.223 -0.670 0.000 2.083 72 L HA -0.135 4.206 4.340 0.002 0.000 0.209 72 L C 2.153 178.869 176.870 -0.256 0.000 1.083 72 L CA 1.948 56.541 54.840 -0.412 0.000 0.752 72 L CB -0.516 41.401 42.059 -0.236 0.000 0.899 72 L HN 0.184 nan 8.230 nan 0.000 0.433 73 K N -0.616 119.637 120.400 -0.245 0.000 2.032 73 K HA -0.209 4.112 4.320 0.002 0.000 0.209 73 K C 1.745 178.277 176.600 -0.113 0.000 1.048 73 K CA 1.883 58.079 56.287 -0.151 0.000 0.927 73 K CB -0.168 32.237 32.500 -0.158 0.000 0.712 73 K HN 0.434 nan 8.250 nan 0.000 0.441 74 D N -0.167 120.091 120.400 -0.236 0.000 2.097 74 D HA -0.200 4.441 4.640 0.002 0.000 0.195 74 D C 1.809 178.208 176.300 0.165 0.000 0.989 74 D CA 0.977 54.887 54.000 -0.150 0.000 0.827 74 D CB -0.346 40.274 40.800 -0.300 0.000 0.966 74 D HN 0.381 nan 8.370 nan 0.000 0.456 75 W N 1.070 122.352 121.300 -0.031 0.000 2.374 75 W HA 0.030 4.690 4.660 0.001 0.000 0.288 75 W C 2.330 178.844 176.519 -0.008 0.000 1.218 75 W CA 0.073 57.397 57.345 -0.036 0.000 1.245 75 W CB -1.126 28.257 29.460 -0.129 0.000 1.126 75 W HN 0.040 nan 8.180 nan 0.000 0.545 76 L N -0.571 120.775 121.223 0.206 0.000 2.217 76 L HA -0.208 4.133 4.340 0.002 0.000 0.211 76 L C 2.386 179.325 176.870 0.114 0.000 1.107 76 L CA 1.124 56.030 54.840 0.110 0.000 0.783 76 L CB -1.055 41.029 42.059 0.042 0.000 0.919 76 L HN -0.011 nan 8.230 nan 0.000 0.442 77 Y N 1.180 121.479 120.300 -0.002 0.000 2.716 77 Y HA -0.159 4.392 4.550 0.001 0.000 0.302 77 Y C 1.401 177.303 175.900 0.004 0.000 1.160 77 Y CA 0.930 59.023 58.100 -0.011 0.000 1.362 77 Y CB -0.292 38.154 38.460 -0.024 0.000 0.988 77 Y HN 0.102 nan 8.280 nan 0.000 0.546 78 K N -1.210 119.086 120.400 -0.172 0.000 2.520 78 K HA 0.273 4.594 4.320 0.002 0.000 0.206 78 K C 0.125 176.666 176.600 -0.097 0.000 1.122 78 K CA 0.414 56.555 56.287 -0.243 0.000 1.045 78 K CB -0.172 32.210 32.500 -0.197 0.000 0.932 78 K HN 0.173 nan 8.250 nan 0.000 0.571 79 C N 1.907 121.186 119.300 -0.036 0.000 4.350 79 C HA -0.149 4.312 4.460 0.002 0.000 0.302 79 C C 1.744 176.726 174.990 -0.014 0.000 1.390 79 C CA 0.662 59.670 59.018 -0.016 0.000 2.016 79 C CB -2.896 24.824 27.740 -0.033 0.000 1.271 79 C HN 0.598 nan 8.230 nan 0.000 0.760 80 S N -1.063 114.639 115.700 0.004 0.000 2.414 80 S HA 0.064 4.535 4.470 0.002 0.000 0.227 80 S C 0.950 175.521 174.600 -0.050 0.000 1.022 80 S CA 1.094 59.272 58.200 -0.037 0.000 0.958 80 S CB 0.213 63.380 63.200 -0.056 0.000 0.797 80 S HN 0.933 nan 8.310 nan 0.000 0.493 81 V N 1.905 121.823 119.914 0.007 0.000 2.509 81 V HA 0.312 4.433 4.120 0.002 0.000 0.284 81 V C 0.289 176.400 176.094 0.028 0.000 1.047 81 V CA -0.298 62.008 62.300 0.010 0.000 0.952 81 V CB 1.630 33.491 31.823 0.062 0.000 0.988 81 V HN 0.289 nan 8.190 nan 0.000 0.469 82 Q N 4.675 124.501 119.800 0.045 0.000 2.200 82 Q HA 0.269 4.610 4.340 0.002 0.000 0.197 82 Q C 0.108 176.152 176.000 0.074 0.000 0.953 82 Q CA 0.904 56.735 55.803 0.047 0.000 0.851 82 Q CB 0.308 29.065 28.738 0.032 0.000 0.938 82 Q HN 0.868 nan 8.270 nan 0.000 0.488 83 K N -0.541 119.937 120.400 0.130 0.000 2.522 83 K HA 0.613 4.934 4.320 0.002 0.000 0.275 83 K C -1.464 175.283 176.600 0.245 0.000 1.006 83 K CA -0.746 55.642 56.287 0.169 0.000 0.890 83 K CB 1.506 34.071 32.500 0.109 0.000 1.475 83 K HN -0.084 nan 8.250 nan 0.000 0.441 84 L N 1.303 122.698 121.223 0.286 0.000 2.410 84 L HA 0.557 4.898 4.340 0.002 0.000 0.270 84 L C -1.300 175.844 176.870 0.457 0.000 0.983 84 L CA -1.189 53.827 54.840 0.294 0.000 0.822 84 L CB 2.329 44.435 42.059 0.079 0.000 1.285 84 L HN 0.408 nan 8.230 nan 0.000 0.409 85 V N 3.639 123.797 119.914 0.407 0.000 2.577 85 V HA 0.405 4.526 4.120 0.002 0.000 0.303 85 V C -0.321 175.965 176.094 0.320 0.000 1.042 85 V CA -0.698 61.827 62.300 0.375 0.000 0.872 85 V CB 2.343 34.366 31.823 0.332 0.000 0.998 85 V HN 0.393 nan 8.190 nan 0.000 0.423 86 V N 5.512 125.616 119.914 0.316 0.000 2.350 86 V HA 0.406 4.527 4.120 0.002 0.000 0.276 86 V C -0.036 176.062 176.094 0.006 0.000 1.028 86 V CA -0.543 61.815 62.300 0.096 0.000 0.860 86 V CB 1.598 33.438 31.823 0.027 0.000 0.990 86 V HN 0.608 nan 8.190 nan 0.000 0.453 87 V N 6.916 126.795 119.914 -0.058 0.000 2.370 87 V HA 0.455 4.576 4.120 0.002 0.000 0.279 87 V C 0.020 176.046 176.094 -0.113 0.000 1.029 87 V CA -0.304 61.976 62.300 -0.033 0.000 0.870 87 V CB 1.511 33.351 31.823 0.028 0.000 0.984 87 V HN 0.664 nan 8.190 nan 0.000 0.451 88 I N 5.367 125.898 120.570 -0.065 0.000 2.330 88 I HA 0.549 4.719 4.170 0.002 0.000 0.289 88 I C 0.150 176.284 176.117 0.028 0.000 1.001 88 I CA 0.098 61.386 61.300 -0.020 0.000 1.193 88 I CB 1.599 39.641 38.000 0.070 0.000 1.345 88 I HN 0.729 nan 8.210 nan 0.000 0.461 89 S N 4.421 120.143 115.700 0.036 0.000 2.588 89 S HA 0.380 4.851 4.470 0.002 0.000 0.275 89 S C -0.596 174.026 174.600 0.037 0.000 1.130 89 S CA -1.050 57.170 58.200 0.034 0.000 0.855 89 S CB 1.851 65.067 63.200 0.027 0.000 1.116 89 S HN 0.593 nan 8.310 nan 0.000 0.472 90 N N 0.386 119.104 118.700 0.029 0.000 2.359 90 N HA -0.034 4.707 4.740 0.002 0.000 0.261 90 N C 0.714 176.236 175.510 0.020 0.000 1.267 90 N CA -0.047 53.017 53.050 0.024 0.000 0.864 90 N CB 0.359 38.857 38.487 0.018 0.000 1.063 90 N HN 0.717 nan 8.380 nan 0.000 0.474 91 I N 3.863 124.443 120.570 0.016 0.000 2.394 91 I HA -0.154 4.017 4.170 0.002 0.000 0.251 91 I C 1.805 177.926 176.117 0.007 0.000 1.136 91 I CA 1.426 62.732 61.300 0.010 0.000 1.425 91 I CB 0.026 38.025 38.000 -0.001 0.000 1.079 91 I HN 0.564 nan 8.210 nan 0.000 0.425 92 E N -0.055 120.149 120.200 0.006 0.000 2.045 92 E HA -0.070 4.281 4.350 0.002 0.000 0.190 92 E C 2.395 179.000 176.600 0.008 0.000 0.968 92 E CA 1.482 57.885 56.400 0.005 0.000 0.813 92 E CB -0.655 29.046 29.700 0.003 0.000 0.780 92 E HN 0.581 nan 8.360 nan 0.000 0.455 93 S N -0.690 115.016 115.700 0.009 0.000 2.371 93 S HA 0.061 4.531 4.470 0.002 0.000 0.224 93 S C 1.750 176.357 174.600 0.013 0.000 1.029 93 S CA 1.378 59.584 58.200 0.010 0.000 0.978 93 S CB 0.071 63.277 63.200 0.009 0.000 0.833 93 S HN 0.370 nan 8.310 nan 0.000 0.466 94 G N 0.910 109.720 108.800 0.015 0.000 2.184 94 G HA2 -0.230 3.731 3.960 0.002 0.000 0.206 94 G HA3 -0.230 3.731 3.960 0.002 0.000 0.206 94 G C -0.156 174.756 174.900 0.019 0.000 0.995 94 G CA 0.086 45.197 45.100 0.019 0.000 0.651 94 G HN 0.810 nan 8.290 nan 0.000 0.511 95 E N 1.208 121.418 120.200 0.016 0.000 2.351 95 E HA 0.399 4.750 4.350 0.002 0.000 0.266 95 E C 0.551 177.160 176.600 0.016 0.000 1.031 95 E CA -0.429 55.980 56.400 0.014 0.000 0.911 95 E CB 0.715 30.422 29.700 0.012 0.000 0.986 95 E HN 0.140 nan 8.360 nan 0.000 0.446 96 V N 7.058 126.980 119.914 0.014 0.000 2.479 96 V HA -0.036 4.085 4.120 0.002 0.000 0.281 96 V C 1.101 177.198 176.094 0.006 0.000 1.031 96 V CA 0.350 62.656 62.300 0.011 0.000 1.038 96 V CB 0.729 32.557 31.823 0.008 0.000 0.981 96 V HN 0.782 nan 8.190 nan 0.000 0.478 97 L N 4.197 125.427 121.223 0.011 0.000 2.470 97 L HA 0.360 4.701 4.340 0.002 0.000 0.219 97 L C 0.746 177.612 176.870 -0.006 0.000 1.071 97 L CA 0.358 55.205 54.840 0.011 0.000 0.850 97 L CB 0.101 42.180 42.059 0.033 0.000 1.040 97 L HN 0.870 nan 8.230 nan 0.000 0.475 98 E N -0.583 119.607 120.200 -0.015 0.000 2.392 98 E HA 0.441 4.792 4.350 0.002 0.000 0.281 98 E C -1.150 175.396 176.600 -0.091 0.000 1.088 98 E CA -0.941 55.411 56.400 -0.080 0.000 0.850 98 E CB 1.355 31.008 29.700 -0.079 0.000 1.267 98 E HN -0.046 nan 8.360 nan 0.000 0.438 99 R N 1.291 121.665 120.500 -0.209 0.000 2.532 99 R HA 0.378 4.719 4.340 0.002 0.000 0.297 99 R C -1.581 174.547 176.300 -0.287 0.000 0.984 99 R CA -0.681 55.337 56.100 -0.137 0.000 0.884 99 R CB 1.535 31.788 30.300 -0.077 0.000 1.182 99 R HN 0.500 nan 8.270 nan 0.000 0.442 100 W N 2.877 124.152 121.300 -0.042 0.000 2.329 100 W HA 0.324 4.985 4.660 0.001 0.000 0.312 100 W C 0.153 176.609 176.519 -0.105 0.000 1.054 100 W CA -0.400 56.888 57.345 -0.095 0.000 1.245 100 W CB 1.364 30.822 29.460 -0.004 0.000 1.255 100 W HN 0.349 nan 8.180 nan 0.000 0.436 101 Q N 3.191 122.940 119.800 -0.084 0.000 2.312 101 Q HA 0.603 4.944 4.340 0.002 0.000 0.263 101 Q C -1.687 174.155 176.000 -0.265 0.000 0.995 101 Q CA -0.651 55.129 55.803 -0.038 0.000 0.853 101 Q CB 1.242 29.968 28.738 -0.021 0.000 1.300 101 Q HN 0.427 nan 8.270 nan 0.000 0.448 102 F N 2.037 122.126 119.950 0.232 0.000 2.493 102 F HA 0.339 4.867 4.527 0.002 0.000 0.329 102 F C -0.488 175.399 175.800 0.146 0.000 1.126 102 F CA -0.903 57.229 58.000 0.221 0.000 0.937 102 F CB 1.784 40.967 39.000 0.306 0.000 1.146 102 F HN 0.433 nan 8.300 nan 0.000 0.442 103 D N 4.462 125.019 120.400 0.261 0.000 2.274 103 D HA 0.350 4.991 4.640 0.002 0.000 0.239 103 D C 0.063 176.467 176.300 0.174 0.000 1.104 103 D CA -0.002 54.095 54.000 0.162 0.000 0.840 103 D CB 1.716 42.575 40.800 0.098 0.000 1.100 103 D HN 0.334 nan 8.370 nan 0.000 0.477 104 I N 1.670 122.321 120.570 0.134 0.000 2.395 104 I HA 0.072 4.243 4.170 0.002 0.000 0.289 104 I C 0.636 176.797 176.117 0.074 0.000 1.023 104 I CA -0.133 61.230 61.300 0.106 0.000 1.350 104 I CB 0.845 38.888 38.000 0.072 0.000 1.409 104 I HN 0.149 nan 8.210 nan 0.000 0.507 105 E N 5.382 125.625 120.200 0.072 0.000 3.037 105 E HA 0.213 4.564 4.350 0.002 0.000 0.220 105 E C -1.322 175.300 176.600 0.037 0.000 1.142 105 E CA -0.333 56.098 56.400 0.052 0.000 0.888 105 E CB 0.782 30.519 29.700 0.062 0.000 1.329 105 E HN 0.582 nan 8.360 nan 0.000 0.409 106 C N 3.239 122.552 119.300 0.023 0.000 2.482 106 C HA 0.456 4.917 4.460 0.002 0.000 0.378 106 C C 0.037 175.027 174.990 -0.001 0.000 1.284 106 C CA -0.263 58.759 59.018 0.007 0.000 1.826 106 C CB -0.863 26.880 27.740 0.004 0.000 2.473 106 C HN 0.652 nan 8.230 nan 0.000 0.562 107 D N 2.900 123.297 120.400 -0.005 0.000 2.592 107 D HA 0.507 5.148 4.640 0.002 0.000 0.259 107 D C -0.317 175.975 176.300 -0.014 0.000 1.144 107 D CA -0.392 53.604 54.000 -0.007 0.000 1.080 107 D CB 0.771 41.570 40.800 -0.002 0.000 1.225 107 D HN 0.400 nan 8.370 nan 0.000 0.619 116 S N 0.932 116.635 115.700 0.004 0.000 2.315 116 S HA 0.221 4.692 4.470 0.002 0.000 0.211 116 S C 1.622 176.228 174.600 0.009 0.000 1.029 116 S CA 1.031 59.235 58.200 0.006 0.000 0.956 116 S CB 0.026 63.229 63.200 0.006 0.000 0.918 116 S HN 1.052 nan 8.310 nan 0.000 0.470 117 G N 2.436 111.243 108.800 0.012 0.000 2.393 117 G HA2 0.472 4.433 3.960 0.002 0.000 0.311 117 G HA3 0.472 4.433 3.960 0.002 0.000 0.311 117 G C -0.860 174.051 174.900 0.018 0.000 1.067 117 G CA -0.466 44.643 45.100 0.015 0.000 1.000 117 G HN 0.189 nan 8.290 nan 0.000 0.422 118 E N 1.527 121.739 120.200 0.020 0.000 2.604 118 E HA -0.001 4.350 4.350 0.002 0.000 0.267 118 E C 0.571 177.190 176.600 0.032 0.000 0.970 118 E CA 0.632 57.047 56.400 0.025 0.000 0.956 118 E CB 0.644 30.363 29.700 0.031 0.000 0.939 118 E HN 0.405 nan 8.360 nan 0.000 0.465 119 K N 1.058 121.478 120.400 0.034 0.000 2.319 119 K HA 0.127 4.448 4.320 0.002 0.000 0.265 119 K C 0.158 176.794 176.600 0.061 0.000 1.000 119 K CA -0.044 56.270 56.287 0.045 0.000 0.943 119 K CB 0.749 33.276 32.500 0.045 0.000 0.950 119 K HN 0.417 nan 8.250 nan 0.000 0.485 120 S N 1.529 117.266 115.700 0.060 0.000 2.564 120 S HA -0.036 4.435 4.470 0.002 0.000 0.278 120 S C 1.089 175.745 174.600 0.094 0.000 1.333 120 S CA -0.342 57.899 58.200 0.068 0.000 1.048 120 S CB 0.912 64.145 63.200 0.055 0.000 0.900 120 S HN 0.619 nan 8.310 nan 0.000 0.505 121 Q N 3.604 123.474 119.800 0.116 0.000 2.118 121 Q HA -0.219 4.121 4.340 0.002 0.000 0.211 121 Q C 1.825 177.907 176.000 0.135 0.000 0.998 121 Q CA 2.426 58.331 55.803 0.170 0.000 0.872 121 Q CB -0.154 28.670 28.738 0.143 0.000 0.925 121 Q HN 0.787 nan 8.270 nan 0.000 0.414 122 K N -0.790 119.666 120.400 0.093 0.000 2.063 122 K HA -0.173 4.148 4.320 0.002 0.000 0.208 122 K C 2.071 178.711 176.600 0.066 0.000 1.048 122 K CA 1.248 57.577 56.287 0.071 0.000 0.928 122 K CB -0.353 32.178 32.500 0.053 0.000 0.713 122 K HN 0.280 nan 8.250 nan 0.000 0.442 123 A N 1.709 124.569 122.820 0.067 0.000 1.877 123 A HA -0.160 4.161 4.320 0.002 0.000 0.216 123 A C 2.185 179.816 177.584 0.078 0.000 1.186 123 A CA 1.362 53.438 52.037 0.065 0.000 0.620 123 A CB -0.627 18.410 19.000 0.062 0.000 0.822 123 A HN 0.182 nan 8.150 nan 0.000 0.443 124 I N -0.841 119.781 120.570 0.087 0.000 2.179 124 I HA -0.329 3.842 4.170 0.002 0.000 0.242 124 I C 2.822 178.970 176.117 0.052 0.000 1.088 124 I CA 1.646 63.004 61.300 0.096 0.000 1.357 124 I CB -0.586 37.399 38.000 -0.025 0.000 1.051 124 I HN 0.453 nan 8.210 nan 0.000 0.409 125 Q N 0.644 120.477 119.800 0.055 0.000 2.118 125 Q HA -0.289 4.052 4.340 0.002 0.000 0.211 125 Q C 1.784 177.777 176.000 -0.012 0.000 0.998 125 Q CA 2.170 57.994 55.803 0.035 0.000 0.872 125 Q CB -0.169 28.605 28.738 0.061 0.000 0.925 125 Q HN 0.519 nan 8.270 nan 0.000 0.414 126 D N -0.262 120.143 120.400 0.008 0.000 2.219 126 D HA -0.131 4.510 4.640 0.002 0.000 0.205 126 D C 1.694 177.977 176.300 -0.029 0.000 0.970 126 D CA 0.763 54.761 54.000 -0.003 0.000 0.851 126 D CB -0.000 40.812 40.800 0.020 0.000 0.943 126 D HN 0.275 nan 8.370 nan 0.000 0.488 127 E N 0.719 120.898 120.200 -0.035 0.000 2.046 127 E HA -0.053 4.298 4.350 0.002 0.000 0.190 127 E C 2.544 178.939 176.600 -0.342 0.000 0.982 127 E CA 0.219 56.569 56.400 -0.083 0.000 0.800 127 E CB -0.164 29.616 29.700 0.134 0.000 0.756 127 E HN 0.391 nan 8.360 nan 0.000 0.449 128 I N 0.979 121.249 120.570 -0.501 0.000 2.142 128 I HA -0.279 3.892 4.170 0.002 0.000 0.240 128 I C 2.664 178.639 176.117 -0.237 0.000 1.078 128 I CA 1.163 62.152 61.300 -0.519 0.000 1.343 128 I CB -0.366 37.416 38.000 -0.362 0.000 1.046 128 I HN 0.006 nan 8.210 nan 0.000 0.405 129 R N 0.863 121.276 120.500 -0.145 0.000 2.103 129 R HA -0.180 4.161 4.340 0.002 0.000 0.242 129 R C 2.573 178.843 176.300 -0.050 0.000 1.142 129 R CA 2.117 58.170 56.100 -0.078 0.000 0.960 129 R CB -0.504 29.768 30.300 -0.045 0.000 0.858 129 R HN 0.527 nan 8.270 nan 0.000 0.439 130 S N -0.046 115.626 115.700 -0.046 0.000 2.414 130 S HA -0.033 4.438 4.470 0.002 0.000 0.227 130 S C 2.151 176.760 174.600 0.016 0.000 1.022 130 S CA 0.722 58.920 58.200 -0.003 0.000 0.958 130 S CB -0.343 62.866 63.200 0.014 0.000 0.797 130 S HN 0.026 nan 8.310 nan 0.000 0.493 131 V N 1.928 121.832 119.914 -0.016 0.000 2.237 131 V HA -0.136 3.985 4.120 0.002 0.000 0.245 131 V C 2.457 178.598 176.094 0.077 0.000 1.046 131 V CA 1.825 64.159 62.300 0.057 0.000 1.007 131 V CB -0.711 31.126 31.823 0.023 0.000 0.638 131 V HN 0.384 nan 8.190 nan 0.000 0.445 132 I N -0.368 120.212 120.570 0.018 0.000 2.361 132 I HA -0.184 3.987 4.170 0.002 0.000 0.251 132 I C 2.531 178.675 176.117 0.044 0.000 1.133 132 I CA 1.443 62.759 61.300 0.027 0.000 1.413 132 I CB -0.716 37.268 38.000 -0.028 0.000 1.073 132 I HN 0.178 nan 8.210 nan 0.000 0.424 133 R N 0.054 120.574 120.500 0.033 0.000 2.075 133 R HA -0.186 4.155 4.340 0.002 0.000 0.232 133 R C 2.203 178.549 176.300 0.078 0.000 1.126 133 R CA 1.487 57.613 56.100 0.043 0.000 0.963 133 R CB -0.070 30.247 30.300 0.029 0.000 0.858 133 R HN 0.463 nan 8.270 nan 0.000 0.435 134 Q N 0.035 119.891 119.800 0.094 0.000 2.079 134 Q HA -0.119 4.222 4.340 0.002 0.000 0.200 134 Q C 2.226 178.335 176.000 0.183 0.000 0.974 134 Q CA 1.469 57.344 55.803 0.121 0.000 0.840 134 Q CB -0.057 28.747 28.738 0.111 0.000 0.898 134 Q HN 0.386 nan 8.270 nan 0.000 0.430 135 I N 0.553 121.254 120.570 0.218 0.000 2.163 135 I HA -0.305 3.866 4.170 0.002 0.000 0.243 135 I C 2.135 178.418 176.117 0.277 0.000 1.085 135 I CA 1.396 62.892 61.300 0.328 0.000 1.347 135 I CB -0.479 37.628 38.000 0.178 0.000 1.044 135 I HN 0.265 nan 8.210 nan 0.000 0.408 136 T N 0.802 115.450 114.554 0.156 0.000 2.746 136 T HA -0.145 4.206 4.350 0.002 0.000 0.267 136 T C 2.014 176.776 174.700 0.103 0.000 1.039 136 T CA 1.388 63.556 62.100 0.113 0.000 1.142 136 T CB -0.342 68.563 68.868 0.061 0.000 0.866 136 T HN 0.489 nan 8.240 nan 0.000 0.444 137 A N 1.129 124.015 122.820 0.111 0.000 2.019 137 A HA -0.107 4.213 4.320 0.002 0.000 0.219 137 A C 2.511 180.193 177.584 0.164 0.000 1.164 137 A CA 1.867 53.970 52.037 0.110 0.000 0.644 137 A CB -1.038 18.043 19.000 0.134 0.000 0.805 137 A HN 0.465 nan 8.150 nan 0.000 0.449 138 T N -0.576 114.098 114.554 0.200 0.000 2.851 138 T HA -0.079 4.272 4.350 0.002 0.000 0.262 138 T C 1.993 176.797 174.700 0.172 0.000 1.043 138 T CA 1.492 63.711 62.100 0.198 0.000 1.140 138 T CB -0.481 68.445 68.868 0.097 0.000 0.872 138 T HN 0.602 nan 8.240 nan 0.000 0.446 139 V N 1.139 121.190 119.914 0.227 0.000 2.594 139 V HA -0.170 3.951 4.120 0.002 0.000 0.253 139 V C 2.176 178.281 176.094 0.019 0.000 1.069 139 V CA 2.195 64.605 62.300 0.184 0.000 1.082 139 V CB -1.490 30.454 31.823 0.201 0.000 0.680 139 V HN 0.408 nan 8.190 nan 0.000 0.469 140 T N 1.106 115.596 114.554 -0.106 0.000 2.737 140 T HA -0.134 4.217 4.350 0.002 0.000 0.269 140 T C 1.266 175.661 174.700 -0.508 0.000 1.040 140 T CA 2.568 64.439 62.100 -0.382 0.000 1.142 140 T CB -0.464 68.012 68.868 -0.654 0.000 0.861 140 T HN 0.688 nan 8.240 nan 0.000 0.456 141 F N 0.184 120.134 119.950 0.000 0.000 2.749 141 F HA 0.404 4.930 4.527 -0.002 0.000 0.300 141 F C 0.757 176.539 175.800 -0.030 0.000 1.103 141 F CA -0.438 57.550 58.000 -0.020 0.000 1.342 141 F CB -0.273 38.705 39.000 -0.036 0.000 1.098 141 F HN 0.024 nan 8.300 nan 0.000 0.586 142 L N 2.624 123.907 121.223 0.100 0.000 2.436 142 L HA 0.241 4.582 4.340 0.002 0.000 0.265 142 L C -1.599 175.298 176.870 0.045 0.000 1.168 142 L CA -1.940 52.932 54.840 0.054 0.000 0.815 142 L CB 0.078 42.168 42.059 0.053 0.000 1.109 142 L HN -0.131 nan 8.230 nan 0.000 0.462 143 P HA 0.084 nan 4.420 nan 0.000 0.274 143 P C -0.814 176.503 177.300 0.028 0.000 1.256 143 P CA -0.719 62.398 63.100 0.027 0.000 0.795 143 P CB 0.974 32.687 31.700 0.021 0.000 1.038 144 L N 1.371 122.605 121.223 0.019 0.000 2.410 144 L HA 0.164 4.505 4.340 0.002 0.000 0.273 144 L C 0.012 176.896 176.870 0.023 0.000 1.144 144 L CA -0.193 54.657 54.840 0.017 0.000 0.863 144 L CB -0.757 41.305 42.059 0.006 0.000 1.140 144 L HN 0.280 nan 8.230 nan 0.000 0.463 145 L N 6.253 127.496 121.223 0.033 0.000 2.319 145 L HA 0.280 4.621 4.340 0.002 0.000 0.280 145 L C 0.619 177.504 176.870 0.025 0.000 1.099 145 L CA 0.136 54.999 54.840 0.040 0.000 0.828 145 L CB 0.323 42.420 42.059 0.065 0.000 1.150 145 L HN 0.905 nan 8.230 nan 0.000 0.442 146 E N 4.696 124.908 120.200 0.020 0.000 2.810 146 E HA 0.182 4.533 4.350 0.002 0.000 0.214 146 E C -0.658 175.947 176.600 0.009 0.000 0.980 146 E CA -0.301 56.105 56.400 0.011 0.000 1.159 146 E CB 0.620 30.325 29.700 0.007 0.000 1.047 146 E HN 0.378 nan 8.360 nan 0.000 0.484 147 V N -2.500 117.422 119.914 0.013 0.000 3.102 147 V HA 0.635 4.756 4.120 0.002 0.000 0.312 147 V C 0.051 176.150 176.094 0.008 0.000 1.135 147 V CA -1.042 61.264 62.300 0.009 0.000 1.022 147 V CB 1.742 33.572 31.823 0.011 0.000 1.056 147 V HN 0.070 nan 8.190 nan 0.000 0.436 148 S N 0.801 116.500 115.700 -0.002 0.000 2.585 148 S HA 0.607 5.078 4.470 0.002 0.000 0.273 148 S C 0.097 174.701 174.600 0.006 0.000 1.339 148 S CA 0.204 58.398 58.200 -0.010 0.000 1.028 148 S CB 0.420 63.605 63.200 -0.024 0.000 0.906 148 S HN 1.434 nan 8.310 nan 0.000 0.528 149 C N 0.642 119.950 119.300 0.013 0.000 3.307 149 C HA 0.967 5.428 4.460 0.002 0.000 0.350 149 C C -0.313 174.702 174.990 0.042 0.000 1.549 149 C CA -1.030 58.012 59.018 0.040 0.000 1.396 149 C CB 0.908 28.697 27.740 0.081 0.000 1.970 149 C HN 0.791 nan 8.230 nan 0.000 0.441 150 S N -0.423 115.319 115.700 0.070 0.000 2.526 150 S HA 0.763 5.234 4.470 0.002 0.000 0.293 150 S C -1.386 173.296 174.600 0.136 0.000 1.092 150 S CA -0.232 58.015 58.200 0.079 0.000 0.980 150 S CB 1.313 64.546 63.200 0.054 0.000 1.048 150 S HN 0.783 nan 8.310 nan 0.000 0.483 151 F N 2.250 122.128 119.950 -0.119 0.000 2.361 151 F HA 0.418 4.945 4.527 0.001 0.000 0.364 151 F C -0.522 175.206 175.800 -0.120 0.000 1.117 151 F CA -0.727 57.117 58.000 -0.259 0.000 1.071 151 F CB 1.071 39.610 39.000 -0.767 0.000 1.188 151 F HN 0.604 nan 8.300 nan 0.000 0.464 152 D N 6.714 127.085 120.400 -0.047 0.000 2.441 152 D HA 0.190 4.831 4.640 0.002 0.000 0.231 152 D C -0.432 175.963 176.300 0.159 0.000 1.073 152 D CA -0.200 53.879 54.000 0.131 0.000 0.850 152 D CB 2.406 43.273 40.800 0.111 0.000 1.062 152 D HN 0.438 nan 8.370 nan 0.000 0.524 153 L N 3.463 124.910 121.223 0.374 0.000 2.283 153 L HA 0.295 4.636 4.340 0.002 0.000 0.287 153 L C -0.614 176.432 176.870 0.294 0.000 1.073 153 L CA -0.441 54.650 54.840 0.418 0.000 0.822 153 L CB 0.377 42.850 42.059 0.691 0.000 1.186 153 L HN 0.184 nan 8.230 nan 0.000 0.436 154 L N 6.399 127.740 121.223 0.196 0.000 2.265 154 L HA 0.389 4.730 4.340 0.002 0.000 0.289 154 L C -0.326 176.522 176.870 -0.037 0.000 1.033 154 L CA -0.715 54.144 54.840 0.032 0.000 0.814 154 L CB 1.519 43.532 42.059 -0.076 0.000 1.203 154 L HN 0.449 nan 8.230 nan 0.000 0.423 155 I N 3.646 124.180 120.570 -0.059 0.000 2.297 155 I HA 0.179 4.350 4.170 0.002 0.000 0.291 155 I C -0.243 175.758 176.117 -0.194 0.000 1.033 155 I CA -0.420 60.853 61.300 -0.045 0.000 1.253 155 I CB 0.158 38.178 38.000 0.033 0.000 1.396 155 I HN 0.411 nan 8.210 nan 0.000 0.476 156 Y N 5.275 125.575 120.300 0.000 0.000 2.504 156 Y HA 0.289 4.839 4.550 0.001 0.000 0.351 156 Y C 1.317 177.171 175.900 -0.075 0.000 0.988 156 Y CA -0.186 57.887 58.100 -0.046 0.000 1.239 156 Y CB 0.885 39.303 38.460 -0.071 0.000 1.128 156 Y HN 0.616 nan 8.280 nan 0.000 0.525 157 T N -1.164 113.388 114.554 -0.005 0.000 2.905 157 T HA 0.515 4.866 4.350 0.002 0.000 0.283 157 T C -0.273 174.397 174.700 -0.049 0.000 1.031 157 T CA -1.099 60.948 62.100 -0.088 0.000 1.002 157 T CB 1.571 70.269 68.868 -0.284 0.000 1.200 157 T HN 0.425 nan 8.240 nan 0.000 0.560 158 D N -0.140 120.214 120.400 -0.077 0.000 2.469 158 D HA 0.312 4.953 4.640 0.002 0.000 0.278 158 D C 1.196 177.456 176.300 -0.066 0.000 1.231 158 D CA -0.777 53.194 54.000 -0.049 0.000 1.075 158 D CB 0.390 41.164 40.800 -0.044 0.000 1.121 158 D HN 0.469 nan 8.370 nan 0.000 0.571 159 K N -0.352 120.020 120.400 -0.047 0.000 2.057 159 K HA -0.060 4.261 4.320 0.002 0.000 0.207 159 K C 0.198 176.756 176.600 -0.069 0.000 1.049 159 K CA 1.379 57.638 56.287 -0.046 0.000 0.931 159 K CB -0.406 32.077 32.500 -0.028 0.000 0.714 159 K HN 0.643 nan 8.250 nan 0.000 0.440 160 D N -0.682 119.673 120.400 -0.075 0.000 2.478 160 D HA 0.382 5.023 4.640 0.002 0.000 0.263 160 D C -0.037 176.181 176.300 -0.136 0.000 1.153 160 D CA -0.446 53.504 54.000 -0.083 0.000 1.038 160 D CB 1.377 42.143 40.800 -0.057 0.000 1.120 160 D HN 0.083 nan 8.370 nan 0.000 0.564 161 L N -1.698 119.451 121.223 -0.124 0.000 3.028 161 L HA 0.025 4.365 4.340 0.002 0.000 0.244 161 L C -1.140 175.677 176.870 -0.088 0.000 0.986 161 L CA -0.997 53.730 54.840 -0.189 0.000 1.031 161 L CB 1.958 43.786 42.059 -0.385 0.000 1.502 161 L HN 0.243 nan 8.230 nan 0.000 0.414 162 V N 1.660 121.567 119.914 -0.011 0.000 2.125 162 V HA 0.129 4.250 4.120 0.002 0.000 0.263 162 V C 0.386 176.590 176.094 0.183 0.000 1.365 162 V CA -0.480 61.882 62.300 0.103 0.000 1.276 162 V CB 0.613 32.536 31.823 0.166 0.000 1.350 162 V HN 0.425 nan 8.190 nan 0.000 0.487 163 V N 5.065 125.010 119.914 0.052 0.000 2.425 163 V HA 0.301 4.422 4.120 0.002 0.000 0.276 163 V C -1.392 174.799 176.094 0.163 0.000 1.017 163 V CA -1.165 61.232 62.300 0.162 0.000 1.062 163 V CB 0.784 32.661 31.823 0.090 0.000 0.997 163 V HN 0.682 nan 8.190 nan 0.000 0.476 164 P HA 0.212 nan 4.420 nan 0.000 0.267 164 P C -0.300 177.130 177.300 0.215 0.000 1.328 164 P CA 0.439 63.654 63.100 0.191 0.000 0.990 164 P CB 0.263 32.082 31.700 0.198 0.000 1.168 165 E N 2.578 122.871 120.200 0.155 0.000 2.310 165 E HA -0.142 4.209 4.350 0.002 0.000 0.260 165 E C 0.308 176.995 176.600 0.146 0.000 1.101 165 E CA 0.312 56.785 56.400 0.121 0.000 0.751 165 E CB -1.857 27.901 29.700 0.096 0.000 1.285 165 E HN 0.655 nan 8.360 nan 0.000 0.400 166 K N -2.247 118.247 120.400 0.156 0.000 3.553 166 K HA -0.219 4.102 4.320 0.002 0.000 0.303 166 K C 0.241 177.051 176.600 0.349 0.000 1.327 166 K CA 1.500 57.892 56.287 0.174 0.000 0.983 166 K CB -1.046 31.530 32.500 0.126 0.000 1.275 166 K HN 0.659 nan 8.250 nan 0.000 0.453 167 W N -0.102 121.259 121.300 0.101 0.000 3.671 167 W HA -0.181 4.480 4.660 0.001 0.000 0.321 167 W C -1.003 175.579 176.519 0.105 0.000 0.128 167 W CA -0.339 57.103 57.345 0.161 0.000 0.459 167 W CB -0.598 28.980 29.460 0.197 0.000 0.900 167 W HN 0.044 nan 8.180 nan 0.000 0.440 168 E N 3.225 123.559 120.200 0.223 0.000 2.734 168 E HA -0.139 4.212 4.350 0.002 0.000 0.235 168 E C 0.463 176.912 176.600 -0.253 0.000 1.107 168 E CA 1.779 58.029 56.400 -0.250 0.000 0.951 168 E CB -0.160 29.084 29.700 -0.759 0.000 0.955 168 E HN 0.418 nan 8.360 nan 0.000 0.515 169 E N 3.763 123.924 120.200 -0.065 0.000 2.320 169 E HA -0.302 4.049 4.350 0.002 0.000 0.234 169 E C -0.556 176.020 176.600 -0.040 0.000 1.183 169 E CA 0.840 57.212 56.400 -0.048 0.000 0.713 169 E CB -1.383 28.270 29.700 -0.078 0.000 1.226 169 E HN 0.777 nan 8.360 nan 0.000 0.382 170 S N -2.350 113.367 115.700 0.028 0.000 3.769 170 S HA -0.182 4.289 4.470 0.002 0.000 0.656 170 S C 0.510 175.129 174.600 0.031 0.000 1.960 170 S CA 0.836 59.086 58.200 0.083 0.000 2.104 170 S CB -0.756 62.484 63.200 0.067 0.000 0.328 170 S HN 1.381 nan 8.310 nan 0.000 1.640 171 G N 3.336 112.225 108.800 0.147 0.000 2.178 171 G HA2 0.339 4.300 3.960 0.002 0.000 0.276 171 G HA3 0.339 4.300 3.960 0.002 0.000 0.276 171 G C -1.950 172.965 174.900 0.025 0.000 1.038 171 G CA 0.007 45.207 45.100 0.166 0.000 1.177 171 G HN 0.705 nan 8.290 nan 0.000 0.396 172 P HA 0.023 nan 4.420 nan 0.000 0.265 172 P C -0.244 177.230 177.300 0.290 0.000 1.187 172 P CA 0.391 63.451 63.100 -0.068 0.000 0.766 172 P CB 0.965 32.480 31.700 -0.307 0.000 0.820 173 Q N 1.874 121.853 119.800 0.299 0.000 2.693 173 Q HA 0.832 5.172 4.340 0.002 0.000 0.306 173 Q C -1.362 174.817 176.000 0.298 0.000 0.969 173 Q CA -0.889 55.107 55.803 0.321 0.000 0.757 173 Q CB 1.757 30.618 28.738 0.206 0.000 1.494 173 Q HN 0.418 nan 8.270 nan 0.000 0.459 174 F N -0.953 118.925 119.950 -0.121 0.000 2.669 174 F HA 0.617 5.145 4.527 0.002 0.000 0.315 174 F C -2.088 173.673 175.800 -0.066 0.000 1.109 174 F CA -1.363 56.570 58.000 -0.111 0.000 1.028 174 F CB 0.995 39.880 39.000 -0.192 0.000 1.287 174 F HN 0.511 nan 8.300 nan 0.000 0.452 175 I N 3.655 124.139 120.570 -0.144 0.000 2.396 175 I HA 0.396 4.567 4.170 0.002 0.000 0.292 175 I C 0.524 176.526 176.117 -0.191 0.000 0.999 175 I CA -0.163 61.008 61.300 -0.217 0.000 1.310 175 I CB 1.319 39.271 38.000 -0.080 0.000 1.404 175 I HN 0.929 nan 8.210 nan 0.000 0.496 176 T N 3.154 117.562 114.554 -0.244 0.000 3.364 176 T HA 0.109 4.460 4.350 0.002 0.000 0.190 176 T C 1.281 175.931 174.700 -0.083 0.000 0.798 176 T CA 0.511 62.531 62.100 -0.132 0.000 1.773 176 T CB -0.113 68.645 68.868 -0.184 0.000 2.078 176 T HN 0.824 nan 8.240 nan 0.000 0.437 177 N N -0.439 118.199 118.700 -0.103 0.000 2.805 177 N HA -0.201 4.540 4.740 0.002 0.000 0.216 177 N C -0.624 174.854 175.510 -0.055 0.000 0.930 177 N CA 0.747 53.753 53.050 -0.073 0.000 1.376 177 N CB -1.325 37.130 38.487 -0.054 0.000 0.939 177 N HN 0.301 nan 8.380 nan 0.000 0.583 178 S N 2.265 117.942 115.700 -0.038 0.000 2.546 178 S HA 0.067 4.538 4.470 0.002 0.000 0.290 178 S C -0.072 174.510 174.600 -0.031 0.000 1.262 178 S CA 0.588 58.777 58.200 -0.018 0.000 1.083 178 S CB 0.744 63.951 63.200 0.010 0.000 0.859 178 S HN 0.353 nan 8.310 nan 0.000 0.495 179 E N 1.230 121.415 120.200 -0.025 0.000 9.197 179 E HA -0.157 4.194 4.350 0.002 0.000 0.478 179 E C -0.850 175.721 176.600 -0.048 0.000 1.409 179 E CA 0.020 56.403 56.400 -0.028 0.000 2.454 179 E CB -0.304 29.383 29.700 -0.023 0.000 1.029 179 E HN 0.671 nan 8.360 nan 0.000 0.289 180 E N 1.086 121.259 120.200 -0.044 0.000 1.964 180 E HA 0.299 4.650 4.350 0.002 0.000 0.264 180 E C -0.576 175.974 176.600 -0.083 0.000 1.120 180 E CA -0.099 56.269 56.400 -0.053 0.000 1.061 180 E CB 0.445 30.126 29.700 -0.032 0.000 1.190 180 E HN 0.177 nan 8.360 nan 0.000 0.459 181 V N 2.411 122.244 119.914 -0.136 0.000 2.483 181 V HA 0.246 4.367 4.120 0.002 0.000 0.295 181 V C 1.575 177.541 176.094 -0.213 0.000 1.035 181 V CA -0.504 61.648 62.300 -0.246 0.000 0.896 181 V CB 1.989 33.571 31.823 -0.401 0.000 0.986 181 V HN 0.473 nan 8.190 nan 0.000 0.447 182 R N 3.046 123.427 120.500 -0.199 0.000 2.148 182 R HA 0.043 4.384 4.340 0.002 0.000 0.223 182 R C 0.799 177.024 176.300 -0.125 0.000 1.088 182 R CA 0.560 56.588 56.100 -0.120 0.000 0.985 182 R CB 0.063 30.327 30.300 -0.059 0.000 0.880 182 R HN 0.542 nan 8.270 nan 0.000 0.451 183 L N 2.181 123.275 121.223 -0.215 0.000 2.342 183 L HA 0.180 4.521 4.340 0.002 0.000 0.285 183 L C 0.355 177.107 176.870 -0.197 0.000 1.095 183 L CA 0.092 54.833 54.840 -0.165 0.000 0.843 183 L CB 1.029 42.992 42.059 -0.161 0.000 1.201 183 L HN 0.018 nan 8.230 nan 0.000 0.445 184 R N 2.389 122.807 120.500 -0.137 0.000 2.246 184 R HA 0.226 4.567 4.340 0.002 0.000 0.199 184 R C 0.006 176.184 176.300 -0.203 0.000 0.984 184 R CA 0.772 56.784 56.100 -0.148 0.000 1.015 184 R CB -0.371 29.877 30.300 -0.087 0.000 0.930 184 R HN 0.792 nan 8.270 nan 0.000 0.475 185 S N -1.278 114.300 115.700 -0.202 0.000 2.578 185 S HA 0.429 4.900 4.470 0.002 0.000 0.285 185 S C -1.246 173.303 174.600 -0.085 0.000 1.126 185 S CA -0.983 57.062 58.200 -0.258 0.000 0.878 185 S CB 1.103 64.228 63.200 -0.125 0.000 1.091 185 S HN 0.157 nan 8.310 nan 0.000 0.450 186 F N 2.647 122.407 119.950 -0.317 0.000 2.539 186 F HA 0.698 5.227 4.527 0.003 0.000 0.318 186 F C -0.384 175.500 175.800 0.139 0.000 1.135 186 F CA -0.216 57.807 58.000 0.038 0.000 0.915 186 F CB 1.989 41.038 39.000 0.082 0.000 1.176 186 F HN 1.045 nan 8.300 nan 0.000 0.440 187 T N 1.783 116.823 114.554 0.810 0.000 2.933 187 T HA 0.522 4.873 4.350 0.002 0.000 0.305 187 T C -0.843 174.237 174.700 0.633 0.000 1.092 187 T CA -0.585 61.875 62.100 0.601 0.000 1.008 187 T CB 1.849 70.921 68.868 0.340 0.000 1.102 187 T HN 0.446 nan 8.240 nan 0.000 0.469 188 T N 2.792 117.681 114.554 0.557 0.000 2.907 188 T HA 0.700 5.051 4.350 0.002 0.000 0.284 188 T C -0.373 174.574 174.700 0.411 0.000 1.004 188 T CA -0.515 61.891 62.100 0.509 0.000 1.063 188 T CB 1.496 70.686 68.868 0.537 0.000 0.992 188 T HN 0.820 nan 8.240 nan 0.000 0.483 189 T N 2.198 116.952 114.554 0.333 0.000 2.993 189 T HA 0.492 4.843 4.350 0.002 0.000 0.312 189 T C -0.396 174.384 174.700 0.133 0.000 1.115 189 T CA -0.530 61.708 62.100 0.230 0.000 1.027 189 T CB 0.827 69.788 68.868 0.155 0.000 1.116 189 T HN 0.423 nan 8.240 nan 0.000 0.464 190 I N 3.127 123.750 120.570 0.088 0.000 2.532 190 I HA 0.372 4.543 4.170 0.002 0.000 0.292 190 I C -0.033 176.055 176.117 -0.049 0.000 1.014 190 I CA -0.567 60.704 61.300 -0.048 0.000 1.340 190 I CB 0.728 38.650 38.000 -0.130 0.000 1.422 190 I HN 0.531 nan 8.210 nan 0.000 0.528 191 H N 6.047 124.975 119.070 -0.238 0.000 2.974 191 H HA 0.320 4.877 4.556 0.001 0.000 0.285 191 H C -1.155 174.104 175.328 -0.116 0.000 1.227 191 H CA -0.919 55.002 56.048 -0.212 0.000 1.569 191 H CB 0.706 30.201 29.762 -0.446 0.000 1.648 191 H HN 0.486 nan 8.280 nan 0.000 0.521 192 K N 3.434 123.916 120.400 0.138 0.000 2.379 192 K HA 0.202 4.523 4.320 0.002 0.000 0.284 192 K C 0.554 177.273 176.600 0.199 0.000 1.044 192 K CA -0.417 55.923 56.287 0.088 0.000 0.974 192 K CB 1.281 33.782 32.500 0.002 0.000 0.962 192 K HN 0.333 nan 8.250 nan 0.000 0.474 193 V N 0.704 120.707 119.914 0.148 0.000 2.740 193 V HA 0.078 4.199 4.120 0.002 0.000 0.303 193 V C -0.301 175.839 176.094 0.077 0.000 1.054 193 V CA -0.432 61.940 62.300 0.119 0.000 1.106 193 V CB 0.615 32.468 31.823 0.050 0.000 0.957 193 V HN 0.694 nan 8.190 nan 0.000 0.486 194 N N 3.539 122.282 118.700 0.072 0.000 3.012 194 N HA 0.705 5.446 4.740 0.002 0.000 0.270 194 N C -0.194 175.331 175.510 0.025 0.000 1.469 194 N CA 0.644 53.721 53.050 0.045 0.000 0.928 194 N CB 1.126 39.645 38.487 0.053 0.000 1.219 194 N HN 1.330 nan 8.380 nan 0.000 0.492 195 S N 0.000 115.708 115.700 0.013 0.000 2.498 195 S HA 0.000 4.471 4.470 0.002 0.000 0.327 195 S CA 0.000 nan 58.200 nan 0.000 1.107 195 S CB 0.000 nan 63.200 nan 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517