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 1kbp_1_C DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.360 176.300 0.101 0.000 0.893 9 R CA 0.000 56.239 56.100 0.232 0.000 0.921 9 R CB 0.000 30.425 30.300 0.209 0.000 0.687 10 D N 1.963 122.394 120.400 0.052 0.000 2.389 10 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 10 D C 0.515 176.687 176.300 -0.214 0.000 1.128 10 D CA 0.541 54.524 54.000 -0.028 0.000 0.884 10 D CB 0.731 41.613 40.800 0.136 0.000 1.194 10 D HN 0.001 nan 8.370 nan 0.000 0.441 11 M N 4.398 123.708 119.600 -0.484 0.000 2.252 11 M HA 0.115 4.595 4.480 -0.000 0.000 0.348 11 M C -1.843 174.406 176.300 -0.086 0.000 1.334 11 M CA -1.092 53.779 55.300 -0.715 0.000 1.071 11 M CB 0.469 32.541 32.600 -0.879 0.000 1.763 11 M HN 0.114 nan 8.290 nan 0.000 0.452 12 P HA 0.004 nan 4.420 nan 0.000 0.269 12 P C 0.390 177.844 177.300 0.256 0.000 1.215 12 P CA -0.014 63.161 63.100 0.125 0.000 0.780 12 P CB 0.708 32.477 31.700 0.116 0.000 0.898 13 L N 1.503 122.852 121.223 0.209 0.000 2.129 13 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 13 L C 1.811 178.850 176.870 0.282 0.000 1.087 13 L CA 2.312 57.284 54.840 0.219 0.000 0.757 13 L CB -1.009 41.086 42.059 0.060 0.000 0.896 13 L HN 0.479 nan 8.230 nan 0.000 0.434 14 D N -2.102 118.407 120.400 0.182 0.000 2.349 14 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 14 D C 0.746 177.107 176.300 0.102 0.000 1.029 14 D CA -0.047 54.034 54.000 0.136 0.000 0.879 14 D CB -0.046 40.809 40.800 0.091 0.000 0.906 14 D HN 0.010 nan 8.370 nan 0.000 0.528 15 S N 1.835 117.572 115.700 0.061 0.000 2.573 15 S HA -0.082 4.388 4.470 -0.000 0.000 0.297 15 S C 1.173 175.700 174.600 -0.122 0.000 1.280 15 S CA 0.214 58.333 58.200 -0.134 0.000 1.061 15 S CB 0.584 63.493 63.200 -0.485 0.000 0.812 15 S HN 0.453 nan 8.310 nan 0.000 0.500 16 D N 2.708 123.060 120.400 -0.079 0.000 2.280 16 D HA -0.137 4.503 4.640 -0.000 0.000 0.206 16 D C 1.501 177.774 176.300 -0.045 0.000 0.988 16 D CA 0.769 54.751 54.000 -0.030 0.000 0.886 16 D CB -0.292 40.501 40.800 -0.012 0.000 0.914 16 D HN 0.358 nan 8.370 nan 0.000 0.473 17 V N -0.549 119.251 119.914 -0.191 0.000 2.719 17 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 17 V C 1.307 177.398 176.094 -0.005 0.000 1.065 17 V CA 0.835 63.040 62.300 -0.159 0.000 1.086 17 V CB -0.554 31.078 31.823 -0.319 0.000 0.700 17 V HN -0.005 nan 8.190 nan 0.000 0.467 18 F N 0.076 120.051 119.950 0.041 0.000 2.765 18 F HA 0.382 4.909 4.527 0.000 0.000 0.302 18 F C 1.222 177.060 175.800 0.063 0.000 1.111 18 F CA -0.901 57.132 58.000 0.055 0.000 1.359 18 F CB -0.758 38.254 39.000 0.020 0.000 1.097 18 F HN 0.004 nan 8.300 nan 0.000 0.577 19 R N 0.688 121.313 120.500 0.210 0.000 2.638 19 R HA 0.129 4.469 4.340 -0.000 0.000 0.268 19 R C -0.228 176.157 176.300 0.142 0.000 1.006 19 R CA -0.122 56.067 56.100 0.148 0.000 1.088 19 R CB 0.248 30.610 30.300 0.103 0.000 0.950 19 R HN 0.005 nan 8.270 nan 0.000 0.419 20 V N 5.285 125.268 119.914 0.116 0.000 2.407 20 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 20 V C -1.943 174.206 176.094 0.091 0.000 1.037 20 V CA -2.235 60.129 62.300 0.105 0.000 0.900 20 V CB 1.248 33.125 31.823 0.089 0.000 0.983 20 V HN 0.753 nan 8.190 nan 0.000 0.459 21 P HA 0.156 nan 4.420 nan 0.000 0.261 21 P C -2.621 174.718 177.300 0.065 0.000 1.173 21 P CA -0.444 62.705 63.100 0.081 0.000 0.760 21 P CB -0.102 31.654 31.700 0.094 0.000 0.783 22 P HA 0.363 nan 4.420 nan 0.000 0.277 22 P C 0.042 177.373 177.300 0.051 0.000 1.240 22 P CA 0.341 63.473 63.100 0.053 0.000 0.798 22 P CB 1.022 32.750 31.700 0.046 0.000 0.979 23 G N 0.757 109.595 108.800 0.064 0.000 2.465 23 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.681 23 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.681 23 G C -1.867 173.095 174.900 0.104 0.000 1.340 23 G CA -0.991 44.157 45.100 0.081 0.000 0.884 23 G HN 0.548 nan 8.290 nan 0.000 0.650 24 Y N 2.661 122.981 120.300 0.034 0.000 2.496 24 Y HA 0.424 4.974 4.550 -0.000 0.000 0.334 24 Y C 1.402 177.333 175.900 0.052 0.000 1.080 24 Y CA 0.915 59.039 58.100 0.040 0.000 1.355 24 Y CB 0.273 38.750 38.460 0.029 0.000 1.193 24 Y HN 0.984 nan 8.280 nan 0.000 0.523 25 N N 3.594 121.867 118.700 -0.710 0.000 2.738 25 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 25 N C -1.172 174.253 175.510 -0.141 0.000 1.047 25 N CA 0.222 52.964 53.050 -0.514 0.000 0.707 25 N CB -0.697 37.366 38.487 -0.706 0.000 0.937 25 N HN 0.764 nan 8.380 nan 0.000 0.545 26 A N 1.186 123.971 122.820 -0.060 0.000 2.362 26 A HA 0.478 4.798 4.320 -0.000 0.000 0.276 26 A C -2.100 175.524 177.584 0.066 0.000 1.153 26 A CA -0.956 51.090 52.037 0.015 0.000 0.813 26 A CB 0.504 19.522 19.000 0.031 0.000 1.081 26 A HN 0.178 nan 8.150 nan 0.000 0.507 27 P HA 0.116 nan 4.420 nan 0.000 0.264 27 P C -0.441 176.964 177.300 0.175 0.000 1.193 27 P CA 0.461 63.657 63.100 0.161 0.000 0.763 27 P CB 0.416 32.083 31.700 -0.054 0.000 0.810 28 Q N 1.592 121.527 119.800 0.225 0.000 2.544 28 Q HA 0.430 4.770 4.340 -0.000 0.000 0.291 28 Q C -0.826 175.296 176.000 0.203 0.000 1.068 28 Q CA -0.986 54.928 55.803 0.185 0.000 0.785 28 Q CB 1.336 30.163 28.738 0.148 0.000 1.481 28 Q HN 0.253 nan 8.270 nan 0.000 0.430 29 Q N -0.838 119.067 119.800 0.174 0.000 2.487 29 Q HA -0.114 4.226 4.340 -0.000 0.000 0.279 29 Q C -0.808 175.339 176.000 0.245 0.000 1.228 29 Q CA 0.530 56.447 55.803 0.190 0.000 0.873 29 Q CB -1.881 26.974 28.738 0.195 0.000 1.260 29 Q HN 0.492 nan 8.270 nan 0.000 0.471 30 V N 1.351 121.334 119.914 0.115 0.000 2.655 30 V HA 0.249 4.369 4.120 -0.000 0.000 0.300 30 V C 0.315 176.423 176.094 0.023 0.000 1.044 30 V CA 0.882 63.169 62.300 -0.022 0.000 1.095 30 V CB 0.446 32.016 31.823 -0.422 0.000 0.952 30 V HN 0.489 nan 8.190 nan 0.000 0.485 31 H N 2.656 121.675 119.070 -0.085 0.000 3.094 31 H HA 0.790 5.346 4.556 -0.000 0.000 0.346 31 H C -0.940 174.384 175.328 -0.006 0.000 1.238 31 H CA -1.131 54.889 56.048 -0.045 0.000 1.209 31 H CB 1.317 31.123 29.762 0.073 0.000 1.911 31 H HN 0.643 nan 8.280 nan 0.000 0.540 32 I N -0.324 120.315 120.570 0.114 0.000 3.042 32 I HA 0.934 5.104 4.170 -0.000 0.000 0.310 32 I C -1.249 174.941 176.117 0.122 0.000 1.117 32 I CA -0.890 60.413 61.300 0.005 0.000 1.003 32 I CB 2.812 40.691 38.000 -0.202 0.000 1.228 32 I HN 0.910 nan 8.210 nan 0.000 0.443 33 T N 0.112 114.692 114.554 0.042 0.000 2.762 33 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 33 T C -0.866 173.804 174.700 -0.050 0.000 1.299 33 T CA -0.763 61.375 62.100 0.062 0.000 1.005 33 T CB 1.425 70.381 68.868 0.146 0.000 1.377 33 T HN 0.875 nan 8.240 nan 0.000 0.504 34 Q N -0.431 119.358 119.800 -0.017 0.000 2.392 34 Q HA 0.479 4.819 4.340 -0.000 0.000 0.262 34 Q C 0.879 176.832 176.000 -0.078 0.000 1.003 34 Q CA 0.318 56.086 55.803 -0.059 0.000 0.888 34 Q CB 0.304 29.044 28.738 0.004 0.000 1.260 34 Q HN 1.004 nan 8.270 nan 0.000 0.435 35 G N 2.737 111.464 108.800 -0.122 0.000 3.324 35 G HA2 0.124 4.084 3.960 -0.000 0.000 0.251 35 G HA3 0.124 4.084 3.960 -0.000 0.000 0.251 35 G C -0.734 174.095 174.900 -0.117 0.000 1.072 35 G CA 0.239 45.261 45.100 -0.131 0.000 0.787 35 G HN 0.795 nan 8.290 nan 0.000 0.537 36 D N -1.207 119.141 120.400 -0.086 0.000 2.812 36 D HA 0.212 4.852 4.640 -0.000 0.000 0.318 36 D C 0.879 177.165 176.300 -0.024 0.000 1.234 36 D CA -0.870 53.091 54.000 -0.065 0.000 0.989 36 D CB 0.532 41.291 40.800 -0.068 0.000 1.442 36 D HN -0.184 nan 8.370 nan 0.000 0.537 37 L N 0.138 121.357 121.223 -0.008 0.000 2.131 37 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 37 L C 1.730 178.606 176.870 0.010 0.000 1.087 37 L CA 1.940 56.786 54.840 0.010 0.000 0.767 37 L CB -0.196 41.873 42.059 0.016 0.000 0.917 37 L HN 0.549 nan 8.230 nan 0.000 0.441 38 V N -4.025 115.909 119.914 0.034 0.000 3.578 38 V HA 0.608 4.728 4.120 -0.000 0.000 0.290 38 V C 1.202 177.392 176.094 0.160 0.000 1.376 38 V CA 0.545 62.899 62.300 0.090 0.000 1.083 38 V CB 0.128 32.036 31.823 0.142 0.000 0.911 38 V HN 0.479 nan 8.190 nan 0.000 0.433 39 G N 2.132 110.976 108.800 0.073 0.000 2.296 39 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.188 39 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.188 39 G C 0.674 175.527 174.900 -0.078 0.000 1.000 39 G CA -0.054 45.089 45.100 0.072 0.000 0.672 39 G HN 0.800 nan 8.290 nan 0.000 0.483 40 R N -0.028 120.359 120.500 -0.188 0.000 3.311 40 R HA 0.766 5.106 4.340 -0.000 0.000 0.332 40 R C 0.025 176.197 176.300 -0.214 0.000 1.317 40 R CA 0.407 56.332 56.100 -0.292 0.000 1.192 40 R CB 0.437 30.440 30.300 -0.495 0.000 1.454 40 R HN 1.248 nan 8.270 nan 0.000 0.605 41 A N 1.508 124.205 122.820 -0.204 0.000 2.594 41 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 41 A C -1.316 176.107 177.584 -0.268 0.000 1.056 41 A CA -0.879 51.025 52.037 -0.223 0.000 0.693 41 A CB 1.784 20.683 19.000 -0.167 0.000 1.278 41 A HN 0.243 nan 8.150 nan 0.000 0.408 42 M N 1.581 120.982 119.600 -0.332 0.000 2.550 42 M HA 0.528 5.008 4.480 -0.000 0.000 0.292 42 M C -1.248 174.872 176.300 -0.299 0.000 1.221 42 M CA -0.263 54.802 55.300 -0.392 0.000 0.873 42 M CB 1.819 34.002 32.600 -0.693 0.000 1.727 42 M HN 0.637 nan 8.290 nan 0.000 0.459 43 I N 3.852 124.282 120.570 -0.233 0.000 2.355 43 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 43 I C -0.424 175.595 176.117 -0.163 0.000 0.999 43 I CA -0.646 60.561 61.300 -0.155 0.000 1.163 43 I CB 1.135 39.082 38.000 -0.089 0.000 1.316 43 I HN 0.399 nan 8.210 nan 0.000 0.454 44 I N 5.103 125.583 120.570 -0.149 0.000 2.353 44 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 44 I C 0.134 176.277 176.117 0.042 0.000 0.992 44 I CA -0.123 61.096 61.300 -0.135 0.000 1.268 44 I CB 1.250 39.138 38.000 -0.186 0.000 1.387 44 I HN 0.460 nan 8.210 nan 0.000 0.478 45 S N 5.810 121.456 115.700 -0.091 0.000 2.548 45 S HA 0.792 5.262 4.470 -0.000 0.000 0.286 45 S C -1.067 173.405 174.600 -0.213 0.000 1.098 45 S CA -0.720 57.280 58.200 -0.334 0.000 0.930 45 S CB 2.356 65.161 63.200 -0.658 0.000 1.070 45 S HN 0.751 nan 8.310 nan 0.000 0.480 46 W N -0.170 120.888 121.300 -0.403 0.000 2.895 46 W HA 0.799 5.459 4.660 0.000 0.000 0.377 46 W C -2.541 173.948 176.519 -0.051 0.000 1.191 46 W CA -1.038 56.189 57.345 -0.197 0.000 1.179 46 W CB 0.375 29.764 29.460 -0.119 0.000 1.469 46 W HN 0.465 nan 8.180 nan 0.000 0.577 47 V N 1.951 121.967 119.914 0.170 0.000 2.709 47 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 47 V C -0.376 175.877 176.094 0.265 0.000 1.062 47 V CA -0.572 61.789 62.300 0.103 0.000 0.901 47 V CB 1.904 33.758 31.823 0.052 0.000 1.003 47 V HN 0.681 nan 8.190 nan 0.000 0.425 48 T N 1.963 116.688 114.554 0.285 0.000 2.841 48 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 48 T C 0.333 175.187 174.700 0.256 0.000 1.000 48 T CA -0.751 61.519 62.100 0.284 0.000 0.977 48 T CB 1.861 70.944 68.868 0.359 0.000 0.979 48 T HN 0.427 nan 8.240 nan 0.000 0.446 49 M N 0.816 120.500 119.600 0.140 0.000 2.491 49 M HA 0.138 4.618 4.480 -0.000 0.000 0.259 49 M C 0.678 177.060 176.300 0.137 0.000 1.163 49 M CA 0.175 55.528 55.300 0.087 0.000 1.109 49 M CB -0.089 32.514 32.600 0.006 0.000 1.353 49 M HN 0.610 nan 8.290 nan 0.000 0.500 50 D N 1.999 122.420 120.400 0.035 0.000 2.137 50 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 50 D C 0.439 176.806 176.300 0.112 0.000 0.970 50 D CA 1.118 55.106 54.000 -0.021 0.000 0.837 50 D CB 0.403 40.916 40.800 -0.479 0.000 0.981 50 D HN 0.560 nan 8.370 nan 0.000 0.475 51 E N -1.997 118.225 120.200 0.037 0.000 2.429 51 E HA 0.252 4.602 4.350 -0.000 0.000 0.280 51 E C -2.601 173.684 176.600 -0.525 0.000 1.068 51 E CA -1.389 54.895 56.400 -0.194 0.000 0.837 51 E CB 1.618 31.284 29.700 -0.056 0.000 1.357 51 E HN -0.361 nan 8.360 nan 0.000 0.455 52 P HA -0.209 nan 4.420 nan 0.000 0.216 52 P C 0.657 177.881 177.300 -0.128 0.000 1.167 52 P CA 3.008 65.563 63.100 -0.909 0.000 0.933 52 P CB -0.265 31.028 31.700 -0.678 0.000 0.793 53 G N -2.038 106.726 108.800 -0.060 0.000 2.782 53 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.228 53 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.228 53 G C -0.212 174.759 174.900 0.117 0.000 1.372 53 G CA -0.267 44.873 45.100 0.067 0.000 0.862 53 G HN 0.418 nan 8.290 nan 0.000 0.547 54 S N -1.237 114.525 115.700 0.103 0.000 2.585 54 S HA 0.662 5.132 4.470 -0.000 0.000 0.277 54 S C 1.076 175.780 174.600 0.174 0.000 1.241 54 S CA 0.518 58.792 58.200 0.123 0.000 1.041 54 S CB 1.271 64.532 63.200 0.101 0.000 0.987 54 S HN 1.357 nan 8.310 nan 0.000 0.512 55 S N 2.458 118.293 115.700 0.225 0.000 2.574 55 S HA 0.424 4.894 4.470 -0.000 0.000 0.242 55 S C 0.219 175.015 174.600 0.327 0.000 0.982 55 S CA -0.374 58.010 58.200 0.307 0.000 0.977 55 S CB 0.107 63.443 63.200 0.226 0.000 0.814 55 S HN 0.826 nan 8.310 nan 0.000 0.464 56 A N 1.208 124.179 122.820 0.252 0.000 2.304 56 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 56 A C -0.270 177.425 177.584 0.184 0.000 1.132 56 A CA -0.387 51.769 52.037 0.199 0.000 0.819 56 A CB 0.703 19.786 19.000 0.138 0.000 1.094 56 A HN 0.235 nan 8.150 nan 0.000 0.492 57 V N 1.991 122.018 119.914 0.188 0.000 2.588 57 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 57 V C 0.070 176.336 176.094 0.286 0.000 1.042 57 V CA -0.645 61.753 62.300 0.163 0.000 0.877 57 V CB 1.729 33.636 31.823 0.141 0.000 0.996 57 V HN 1.000 nan 8.190 nan 0.000 0.425 58 R N 3.942 124.628 120.500 0.310 0.000 2.393 58 R HA 0.695 5.035 4.340 -0.000 0.000 0.310 58 R C -1.593 175.060 176.300 0.588 0.000 0.968 58 R CA -0.389 55.952 56.100 0.402 0.000 0.867 58 R CB 1.403 31.897 30.300 0.323 0.000 1.124 58 R HN 0.780 nan 8.270 nan 0.000 0.450 59 Y N 1.290 121.831 120.300 0.402 0.000 2.597 59 Y HA 0.784 5.334 4.550 -0.000 0.000 0.340 59 Y C -1.867 174.355 175.900 0.537 0.000 1.097 59 Y CA -1.734 56.554 58.100 0.314 0.000 1.037 59 Y CB 0.988 39.549 38.460 0.168 0.000 1.305 59 Y HN 0.741 nan 8.280 nan 0.000 0.463 60 W N 0.379 121.891 121.300 0.354 0.000 3.419 60 W HA 0.727 5.387 4.660 -0.000 0.000 0.298 60 W C -1.669 174.973 176.519 0.205 0.000 1.260 60 W CA -1.144 56.320 57.345 0.198 0.000 1.199 60 W CB 0.629 30.122 29.460 0.055 0.000 1.349 60 W HN 0.818 nan 8.180 nan 0.000 0.557 61 S N 0.117 115.857 115.700 0.067 0.000 2.617 61 S HA 0.182 4.652 4.470 -0.000 0.000 0.269 61 S C 0.703 175.285 174.600 -0.030 0.000 1.292 61 S CA 0.163 58.122 58.200 -0.401 0.000 1.010 61 S CB 1.972 64.826 63.200 -0.577 0.000 0.944 61 S HN 0.792 nan 8.310 nan 0.000 0.536 62 E N 1.653 121.806 120.200 -0.079 0.000 2.058 62 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 62 E C 1.752 178.411 176.600 0.100 0.000 0.997 62 E CA 1.717 58.198 56.400 0.135 0.000 0.801 62 E CB -0.147 29.601 29.700 0.080 0.000 0.746 62 E HN 0.827 nan 8.360 nan 0.000 0.450 63 K N 0.648 121.056 120.400 0.014 0.000 1.964 63 K HA -0.138 4.182 4.320 -0.000 0.000 0.218 63 K C 1.328 177.954 176.600 0.042 0.000 1.043 63 K CA 1.380 57.680 56.287 0.021 0.000 0.966 63 K CB -0.642 31.855 32.500 -0.005 0.000 0.739 63 K HN -0.022 nan 8.250 nan 0.000 0.443 64 N N 1.481 120.203 118.700 0.036 0.000 2.739 64 N HA 0.013 4.753 4.740 -0.000 0.000 0.266 64 N C 0.273 175.843 175.510 0.100 0.000 1.168 64 N CA -0.223 52.859 53.050 0.054 0.000 1.055 64 N CB 0.480 38.998 38.487 0.051 0.000 1.393 64 N HN 0.482 nan 8.380 nan 0.000 0.514 65 G N 2.361 111.224 108.800 0.105 0.000 3.024 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.202 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.202 65 G C 0.733 175.655 174.900 0.037 0.000 1.195 65 G CA -0.161 45.024 45.100 0.141 0.000 0.924 65 G HN 0.671 nan 8.290 nan 0.000 0.500 66 R N 0.602 121.140 120.500 0.064 0.000 2.370 66 R HA 0.219 4.559 4.340 -0.000 0.000 0.309 66 R C -0.274 176.049 176.300 0.040 0.000 1.059 66 R CA -0.331 55.775 56.100 0.009 0.000 0.981 66 R CB 0.377 30.686 30.300 0.015 0.000 0.972 66 R HN 0.013 nan 8.270 nan 0.000 0.437 67 K N 5.171 125.533 120.400 -0.062 0.000 2.285 67 K HA 0.194 4.514 4.320 -0.000 0.000 0.286 67 K C -0.261 176.282 176.600 -0.095 0.000 1.072 67 K CA -0.292 55.969 56.287 -0.043 0.000 0.913 67 K CB 1.302 33.683 32.500 -0.198 0.000 1.067 67 K HN 0.527 nan 8.250 nan 0.000 0.479 68 R N 2.003 122.360 120.500 -0.238 0.000 2.856 68 R HA 0.582 4.922 4.340 -0.000 0.000 0.258 68 R C -0.266 175.898 176.300 -0.227 0.000 1.066 68 R CA -0.757 55.151 56.100 -0.319 0.000 1.045 68 R CB 1.362 31.337 30.300 -0.543 0.000 1.178 68 R HN 0.460 nan 8.270 nan 0.000 0.499 69 I N 0.914 121.475 120.570 -0.014 0.000 2.499 69 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 69 I C -0.882 175.384 176.117 0.248 0.000 1.048 69 I CA -0.738 60.656 61.300 0.156 0.000 1.062 69 I CB 2.106 40.167 38.000 0.102 0.000 1.238 69 I HN 0.644 nan 8.210 nan 0.000 0.426 70 A N 6.725 129.734 122.820 0.315 0.000 2.330 70 A HA 0.683 5.003 4.320 -0.000 0.000 0.327 70 A C -0.770 176.915 177.584 0.169 0.000 1.155 70 A CA -0.631 51.544 52.037 0.230 0.000 0.803 70 A CB 1.423 20.537 19.000 0.190 0.000 1.208 70 A HN 0.504 nan 8.150 nan 0.000 0.477 71 K N 1.595 122.071 120.400 0.126 0.000 2.235 71 K HA 0.604 4.924 4.320 -0.000 0.000 0.266 71 K C 0.332 176.990 176.600 0.095 0.000 0.980 71 K CA 0.055 56.411 56.287 0.115 0.000 0.849 71 K CB 1.553 34.107 32.500 0.089 0.000 1.098 71 K HN 0.923 nan 8.250 nan 0.000 0.445 72 G N 2.095 110.963 108.800 0.114 0.000 3.008 72 G HA2 0.438 4.398 3.960 -0.000 0.000 0.181 72 G HA3 0.438 4.398 3.960 -0.000 0.000 0.181 72 G C -0.794 174.133 174.900 0.044 0.000 1.309 72 G CA -0.108 45.036 45.100 0.074 0.000 1.009 72 G HN 0.341 nan 8.290 nan 0.000 0.584 73 K N -0.262 120.140 120.400 0.004 0.000 2.385 73 K HA 0.539 4.859 4.320 -0.000 0.000 0.248 73 K C -1.123 175.409 176.600 -0.114 0.000 0.955 73 K CA -0.706 55.566 56.287 -0.024 0.000 0.816 73 K CB 2.068 34.563 32.500 -0.008 0.000 1.250 73 K HN 0.445 nan 8.250 nan 0.000 0.434 74 M N 1.627 121.150 119.600 -0.129 0.000 2.465 74 M HA 0.420 4.900 4.480 -0.000 0.000 0.316 74 M C -1.037 175.171 176.300 -0.153 0.000 1.121 74 M CA -0.231 54.904 55.300 -0.275 0.000 0.934 74 M CB 1.674 34.117 32.600 -0.262 0.000 1.692 74 M HN 0.704 nan 8.290 nan 0.000 0.444 75 S N 2.075 117.674 115.700 -0.169 0.000 2.625 75 S HA 0.915 5.385 4.470 -0.000 0.000 0.271 75 S C -0.785 173.797 174.600 -0.030 0.000 1.161 75 S CA -0.602 57.590 58.200 -0.013 0.000 0.820 75 S CB 2.048 65.316 63.200 0.113 0.000 1.137 75 S HN 0.843 nan 8.310 nan 0.000 0.470 76 T N -1.326 113.231 114.554 0.005 0.000 2.843 76 T HA 0.823 5.173 4.350 -0.000 0.000 0.302 76 T C -1.375 173.230 174.700 -0.160 0.000 1.232 76 T CA -0.823 61.196 62.100 -0.135 0.000 1.009 76 T CB 1.301 70.052 68.868 -0.195 0.000 1.254 76 T HN 1.724 nan 8.240 nan 0.000 0.504 77 Y N -1.331 118.729 120.300 -0.400 0.000 2.638 77 Y HA 0.832 5.382 4.550 -0.000 0.000 0.335 77 Y C -1.389 174.375 175.900 -0.228 0.000 1.155 77 Y CA -1.461 56.359 58.100 -0.467 0.000 1.046 77 Y CB 1.481 39.313 38.460 -1.047 0.000 1.303 77 Y HN 0.840 nan 8.280 nan 0.000 0.460 78 R N 1.711 122.170 120.500 -0.068 0.000 2.670 78 R HA 0.458 4.797 4.340 -0.000 0.000 0.289 78 R C -0.977 175.478 176.300 0.258 0.000 0.965 78 R CA -0.671 55.405 56.100 -0.038 0.000 0.899 78 R CB 2.092 32.347 30.300 -0.075 0.000 1.173 78 R HN 0.790 nan 8.270 nan 0.000 0.456 79 F N 1.098 121.202 119.950 0.255 0.000 2.485 79 F HA 0.238 4.765 4.527 0.000 0.000 0.274 79 F C 0.842 176.802 175.800 0.267 0.000 0.963 79 F CA 0.531 58.706 58.000 0.293 0.000 1.169 79 F CB 0.112 39.302 39.000 0.317 0.000 1.145 79 F HN 0.480 nan 8.300 nan 0.000 0.682 80 F N 1.015 120.992 119.950 0.045 0.000 1.996 80 F HA 0.213 4.740 4.527 -0.000 0.000 0.222 80 F C 1.185 176.981 175.800 -0.005 0.000 1.203 80 F CA 0.342 58.269 58.000 -0.120 0.000 1.296 80 F CB -0.810 38.131 39.000 -0.099 0.000 1.782 80 F HN -0.017 nan 8.300 nan 0.000 0.334 81 N N 0.068 118.618 118.700 -0.251 0.000 2.276 81 N HA 0.025 4.765 4.740 -0.000 0.000 0.212 81 N C -0.694 174.808 175.510 -0.013 0.000 1.127 81 N CA -0.141 52.727 53.050 -0.303 0.000 0.834 81 N CB -0.752 37.508 38.487 -0.379 0.000 1.014 81 N HN 0.460 nan 8.380 nan 0.000 0.491 82 Y N 0.883 121.180 120.300 -0.005 0.000 2.419 82 Y HA 0.591 5.141 4.550 -0.000 0.000 0.328 82 Y C -0.701 175.128 175.900 -0.119 0.000 1.162 82 Y CA -0.782 57.312 58.100 -0.009 0.000 1.174 82 Y CB 1.619 40.146 38.460 0.112 0.000 1.228 82 Y HN -0.025 nan 8.280 nan 0.000 0.473 83 S N 3.216 118.302 115.700 -1.024 0.000 2.736 83 S HA 0.311 4.781 4.470 -0.000 0.000 0.285 83 S C -0.844 172.967 174.600 -1.316 0.000 1.163 83 S CA -0.935 56.721 58.200 -0.908 0.000 1.025 83 S CB 0.943 63.814 63.200 -0.549 0.000 1.030 83 S HN 0.857 nan 8.310 nan 0.000 0.486 84 S N 2.727 117.749 115.700 -1.130 0.000 2.598 84 S HA 0.609 5.079 4.470 -0.000 0.000 0.256 84 S C 0.902 175.053 174.600 -0.748 0.000 1.350 84 S CA -0.090 57.605 58.200 -0.843 0.000 0.984 84 S CB 0.174 62.890 63.200 -0.807 0.000 0.930 84 S HN 0.863 nan 8.310 nan 0.000 0.577 85 G N -0.598 107.846 108.800 -0.594 0.000 2.630 85 G HA2 0.543 4.503 3.960 -0.000 0.000 0.223 85 G HA3 0.543 4.503 3.960 -0.000 0.000 0.223 85 G C -1.036 173.318 174.900 -0.909 0.000 1.434 85 G CA -1.023 43.616 45.100 -0.768 0.000 1.057 85 G HN 0.587 nan 8.290 nan 0.000 0.570 86 F N 0.510 120.349 119.950 -0.185 0.000 2.334 86 F HA 0.445 4.972 4.527 -0.000 0.000 0.367 86 F C 0.457 175.967 175.800 -0.483 0.000 1.115 86 F CA -0.514 57.302 58.000 -0.306 0.000 1.116 86 F CB 0.977 39.830 39.000 -0.245 0.000 1.230 86 F HN -0.010 nan 8.300 nan 0.000 0.484 87 I N 4.056 124.381 120.570 -0.408 0.000 2.395 87 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 87 I C -0.356 175.236 176.117 -0.874 0.000 1.023 87 I CA -0.312 60.668 61.300 -0.534 0.000 1.350 87 I CB 0.604 38.394 38.000 -0.350 0.000 1.409 87 I HN 0.537 nan 8.210 nan 0.000 0.507 88 H N 4.263 122.725 119.070 -1.013 0.000 2.622 88 H HA 0.583 5.139 4.556 0.000 0.000 0.363 88 H C -0.881 173.669 175.328 -1.296 0.000 1.151 88 H CA -0.635 54.703 56.048 -1.184 0.000 1.184 88 H CB 1.409 30.005 29.762 -1.944 0.000 1.643 88 H HN 0.435 nan 8.280 nan 0.000 0.531 89 H N 1.329 120.106 119.070 -0.489 0.000 2.934 89 H HA 0.356 4.912 4.556 -0.000 0.000 0.340 89 H C -0.928 174.296 175.328 -0.173 0.000 1.008 89 H CA -0.532 55.291 56.048 -0.374 0.000 1.317 89 H CB 1.862 31.344 29.762 -0.468 0.000 1.670 89 H HN 0.595 nan 8.280 nan 0.000 0.516 90 T N 2.606 117.196 114.554 0.059 0.000 2.881 90 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 90 T C -0.016 174.685 174.700 0.003 0.000 1.000 90 T CA -0.574 61.572 62.100 0.077 0.000 0.978 90 T CB 1.611 70.604 68.868 0.208 0.000 0.997 90 T HN 0.400 nan 8.240 nan 0.000 0.443 91 T N 3.847 118.381 114.554 -0.034 0.000 2.770 91 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 91 T C 0.353 174.978 174.700 -0.126 0.000 0.997 91 T CA -0.442 61.599 62.100 -0.097 0.000 0.949 91 T CB 0.054 68.865 68.868 -0.096 0.000 0.941 91 T HN 0.420 nan 8.240 nan 0.000 0.457 92 I N 5.054 125.491 120.570 -0.222 0.000 2.395 92 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 92 I C 0.894 176.853 176.117 -0.264 0.000 1.023 92 I CA -0.511 60.596 61.300 -0.323 0.000 1.350 92 I CB 0.585 38.236 38.000 -0.582 0.000 1.409 92 I HN 0.560 nan 8.210 nan 0.000 0.507 93 R N 4.525 124.920 120.500 -0.174 0.000 2.930 93 R HA 0.577 4.917 4.340 -0.000 0.000 0.257 93 R C -0.553 175.694 176.300 -0.089 0.000 1.107 93 R CA -1.085 54.936 56.100 -0.132 0.000 0.999 93 R CB 0.771 31.019 30.300 -0.085 0.000 1.209 93 R HN 0.347 nan 8.270 nan 0.000 0.486 94 K N 0.680 121.030 120.400 -0.083 0.000 3.096 94 K HA -0.157 4.163 4.320 -0.000 0.000 0.266 94 K C -0.413 176.164 176.600 -0.039 0.000 1.043 94 K CA 0.468 56.725 56.287 -0.049 0.000 0.758 94 K CB -1.427 31.078 32.500 0.008 0.000 1.260 94 K HN 0.454 nan 8.250 nan 0.000 0.481 95 L N 0.518 121.669 121.223 -0.121 0.000 2.466 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 95 L C 0.904 177.761 176.870 -0.022 0.000 1.189 95 L CA -0.279 54.507 54.840 -0.090 0.000 0.813 95 L CB 0.420 42.322 42.059 -0.261 0.000 1.118 95 L HN 0.053 nan 8.230 nan 0.000 0.471 96 K N 0.506 121.027 120.400 0.203 0.000 2.130 96 K HA 0.345 4.665 4.320 -0.000 0.000 0.268 96 K C -1.103 175.598 176.600 0.170 0.000 0.983 96 K CA -0.590 55.788 56.287 0.152 0.000 0.893 96 K CB 1.049 33.678 32.500 0.215 0.000 1.066 96 K HN 0.189 nan 8.250 nan 0.000 0.450 97 Y N 1.328 121.724 120.300 0.160 0.000 2.457 97 Y HA -0.093 4.457 4.550 -0.000 0.000 0.341 97 Y C 1.075 177.063 175.900 0.146 0.000 1.240 97 Y CA 0.246 58.432 58.100 0.144 0.000 1.437 97 Y CB 0.281 38.802 38.460 0.102 0.000 1.328 97 Y HN 0.737 nan 8.280 nan 0.000 0.588 98 N N 0.309 119.213 118.700 0.341 0.000 2.725 98 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 98 N C -1.009 174.601 175.510 0.166 0.000 1.031 98 N CA 1.126 54.312 53.050 0.227 0.000 0.720 98 N CB -0.811 37.781 38.487 0.175 0.000 0.930 98 N HN 0.844 nan 8.380 nan 0.000 0.543 99 T N -2.698 111.967 114.554 0.185 0.000 2.909 99 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 99 T C -0.396 174.307 174.700 0.004 0.000 1.073 99 T CA -1.003 61.123 62.100 0.043 0.000 0.999 99 T CB 1.982 70.816 68.868 -0.057 0.000 1.098 99 T HN 0.311 nan 8.240 nan 0.000 0.477 100 K N 1.956 122.264 120.400 -0.153 0.000 2.249 100 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 100 K C -1.500 174.788 176.600 -0.520 0.000 1.033 100 K CA -0.537 55.605 56.287 -0.242 0.000 0.946 100 K CB 0.472 32.818 32.500 -0.257 0.000 1.005 100 K HN 0.665 nan 8.250 nan 0.000 0.469 101 Y N 2.175 122.102 120.300 -0.621 0.000 2.499 101 Y HA 0.310 4.860 4.550 0.000 0.000 0.347 101 Y C -0.971 174.336 175.900 -0.988 0.000 0.987 101 Y CA -0.668 56.984 58.100 -0.746 0.000 1.044 101 Y CB 1.498 39.385 38.460 -0.954 0.000 1.245 101 Y HN 0.462 nan 8.280 nan 0.000 0.461 102 Y N 2.209 122.117 120.300 -0.654 0.000 2.420 102 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 102 Y C -0.778 174.716 175.900 -0.678 0.000 1.094 102 Y CA -1.089 56.538 58.100 -0.789 0.000 1.126 102 Y CB 1.412 39.089 38.460 -1.305 0.000 1.217 102 Y HN 0.499 nan 8.280 nan 0.000 0.462 103 Y N -1.150 118.995 120.300 -0.258 0.000 2.524 103 Y HA 0.776 5.326 4.550 -0.000 0.000 0.347 103 Y C -1.295 174.645 175.900 0.066 0.000 1.005 103 Y CA -1.373 56.696 58.100 -0.052 0.000 1.025 103 Y CB 1.532 40.028 38.460 0.060 0.000 1.275 103 Y HN 0.557 nan 8.280 nan 0.000 0.460 104 E N 2.310 122.642 120.200 0.221 0.000 2.256 104 E HA 0.718 5.068 4.350 -0.000 0.000 0.267 104 E C -1.703 174.934 176.600 0.062 0.000 0.892 104 E CA -1.299 55.170 56.400 0.114 0.000 0.775 104 E CB 3.277 33.093 29.700 0.193 0.000 1.207 104 E HN 0.568 nan 8.360 nan 0.000 0.420 105 V N 0.757 120.616 119.914 -0.092 0.000 2.925 105 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 105 V C -0.092 175.820 176.094 -0.302 0.000 1.104 105 V CA 0.430 62.493 62.300 -0.395 0.000 0.954 105 V CB 1.958 33.349 31.823 -0.720 0.000 1.022 105 V HN 0.916 nan 8.190 nan 0.000 0.427 106 G N 4.432 113.065 108.800 -0.278 0.000 2.325 106 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 106 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 106 G C 0.309 175.190 174.900 -0.032 0.000 1.108 106 G CA 0.288 45.327 45.100 -0.103 0.000 0.881 106 G HN 0.745 nan 8.290 nan 0.000 0.494 107 L N -1.151 120.066 121.223 -0.011 0.000 2.083 107 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 107 L C 3.135 180.021 176.870 0.027 0.000 1.083 107 L CA 1.871 56.721 54.840 0.016 0.000 0.752 107 L CB -0.451 41.628 42.059 0.034 0.000 0.899 107 L HN 0.403 nan 8.230 nan 0.000 0.433 108 R N 0.156 120.680 120.500 0.040 0.000 2.064 108 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 108 R C 1.802 178.140 176.300 0.063 0.000 1.144 108 R CA 2.059 58.189 56.100 0.050 0.000 0.932 108 R CB -0.133 30.203 30.300 0.061 0.000 0.833 108 R HN 0.416 nan 8.270 nan 0.000 0.429 109 N N -1.099 117.653 118.700 0.086 0.000 2.333 109 N HA -0.042 4.698 4.740 -0.000 0.000 0.234 109 N C 0.044 175.604 175.510 0.083 0.000 1.035 109 N CA 0.784 53.908 53.050 0.122 0.000 1.171 109 N CB 0.066 38.706 38.487 0.255 0.000 1.503 109 N HN 0.063 nan 8.380 nan 0.000 0.624 110 T N 0.274 114.871 114.554 0.072 0.000 2.753 110 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 110 T C -0.485 174.217 174.700 0.002 0.000 0.981 110 T CA -0.694 61.429 62.100 0.039 0.000 0.956 110 T CB 0.389 69.286 68.868 0.049 0.000 0.936 110 T HN -0.019 nan 8.240 nan 0.000 0.463 111 T N 5.681 120.228 114.554 -0.011 0.000 2.884 111 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 111 T C 0.232 174.889 174.700 -0.071 0.000 0.998 111 T CA -0.399 61.678 62.100 -0.037 0.000 1.124 111 T CB 0.357 69.212 68.868 -0.022 0.000 0.931 111 T HN 0.614 nan 8.240 nan 0.000 0.531 112 R N 1.505 121.940 120.500 -0.108 0.000 2.686 112 R HA 0.565 4.905 4.340 -0.000 0.000 0.283 112 R C -0.429 175.660 176.300 -0.351 0.000 0.978 112 R CA -0.927 55.034 56.100 -0.232 0.000 0.897 112 R CB 2.375 32.566 30.300 -0.182 0.000 1.192 112 R HN 0.475 nan 8.270 nan 0.000 0.457 113 R N 2.858 123.016 120.500 -0.571 0.000 2.637 113 R HA 0.541 4.881 4.340 -0.000 0.000 0.291 113 R C -1.302 174.446 176.300 -0.921 0.000 0.963 113 R CA -0.243 55.553 56.100 -0.506 0.000 0.901 113 R CB 0.872 31.059 30.300 -0.189 0.000 1.160 113 R HN 0.434 nan 8.270 nan 0.000 0.457 114 F N 0.187 119.821 119.950 -0.526 0.000 2.824 114 F HA 0.545 5.072 4.527 -0.000 0.000 0.330 114 F C -0.238 175.325 175.800 -0.395 0.000 1.175 114 F CA -0.646 57.029 58.000 -0.542 0.000 0.974 114 F CB 2.224 40.522 39.000 -1.170 0.000 1.430 114 F HN 0.654 nan 8.300 nan 0.000 0.507 115 S N 0.249 116.016 115.700 0.113 0.000 2.607 115 S HA 0.899 5.369 4.470 -0.000 0.000 0.273 115 S C -1.483 173.269 174.600 0.254 0.000 1.148 115 S CA -0.750 57.417 58.200 -0.054 0.000 0.833 115 S CB 2.494 65.472 63.200 -0.370 0.000 1.130 115 S HN 0.870 nan 8.310 nan 0.000 0.470 116 F N -1.333 118.697 119.950 0.133 0.000 2.711 116 F HA 0.838 5.365 4.527 -0.000 0.000 0.313 116 F C -1.920 173.948 175.800 0.113 0.000 1.141 116 F CA -1.612 56.481 58.000 0.156 0.000 0.941 116 F CB 0.805 39.895 39.000 0.150 0.000 1.349 116 F HN 0.592 nan 8.300 nan 0.000 0.464 117 I N 1.975 122.834 120.570 0.481 0.000 2.439 117 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 117 I C -0.283 176.078 176.117 0.407 0.000 1.021 117 I CA -0.907 60.601 61.300 0.346 0.000 1.091 117 I CB 2.321 40.433 38.000 0.187 0.000 1.242 117 I HN 0.841 nan 8.210 nan 0.000 0.439 118 T N 4.433 119.253 114.554 0.443 0.000 2.932 118 T HA 0.233 4.583 4.350 -0.000 0.000 0.312 118 T C -2.176 172.706 174.700 0.303 0.000 1.071 118 T CA -1.037 61.263 62.100 0.334 0.000 1.128 118 T CB 0.535 69.589 68.868 0.310 0.000 0.984 118 T HN 0.338 nan 8.240 nan 0.000 0.549 119 P HA 0.330 nan 4.420 nan 0.000 0.277 119 P C -2.660 174.831 177.300 0.319 0.000 1.271 119 P CA -1.855 61.423 63.100 0.297 0.000 0.795 119 P CB -0.177 31.593 31.700 0.117 0.000 1.101 120 P HA 0.135 nan 4.420 nan 0.000 0.276 120 P C -0.117 177.094 177.300 -0.149 0.000 1.252 120 P CA -0.209 62.946 63.100 0.092 0.000 0.802 120 P CB 0.485 32.236 31.700 0.085 0.000 1.035 121 Q N 0.243 119.729 119.800 -0.523 0.000 2.395 121 Q HA 0.073 4.413 4.340 -0.000 0.000 0.271 121 Q C -0.290 175.494 176.000 -0.359 0.000 1.026 121 Q CA 0.199 55.429 55.803 -0.956 0.000 0.900 121 Q CB 0.084 28.321 28.738 -0.835 0.000 1.266 121 Q HN 0.387 nan 8.270 nan 0.000 0.430 122 T N 2.092 116.496 114.554 -0.251 0.000 2.934 122 T HA 0.415 4.765 4.350 -0.000 0.000 0.306 122 T C 0.105 174.778 174.700 -0.044 0.000 1.042 122 T CA 0.284 62.343 62.100 -0.069 0.000 1.145 122 T CB 0.609 69.472 68.868 -0.008 0.000 0.982 122 T HN 0.727 nan 8.240 nan 0.000 0.544 123 G N 0.924 109.732 108.800 0.012 0.000 2.623 123 G HA2 0.461 4.421 3.960 -0.000 0.000 0.290 123 G HA3 0.461 4.421 3.960 -0.000 0.000 0.290 123 G C 0.066 174.996 174.900 0.049 0.000 1.437 123 G CA -0.791 44.320 45.100 0.017 0.000 0.798 123 G HN 0.547 nan 8.290 nan 0.000 0.488 124 L N -0.144 121.084 121.223 0.009 0.000 2.027 124 L HA 0.161 4.501 4.340 -0.000 0.000 0.206 124 L C 1.384 178.241 176.870 -0.021 0.000 1.074 124 L CA 1.890 56.704 54.840 -0.043 0.000 0.745 124 L CB -0.075 41.890 42.059 -0.157 0.000 0.898 124 L HN 0.576 nan 8.230 nan 0.000 0.433 125 D N -0.774 119.623 120.400 -0.006 0.000 2.559 125 D HA 0.143 4.783 4.640 -0.000 0.000 0.234 125 D C -0.296 176.056 176.300 0.087 0.000 1.226 125 D CA 0.035 54.059 54.000 0.039 0.000 0.830 125 D CB 0.746 41.540 40.800 -0.010 0.000 1.028 125 D HN 0.021 nan 8.370 nan 0.000 0.492 126 V N 3.823 123.803 119.914 0.110 0.000 2.455 126 V HA 0.184 4.304 4.120 -0.000 0.000 0.273 126 V C -1.827 174.369 176.094 0.170 0.000 1.045 126 V CA -1.136 61.234 62.300 0.117 0.000 0.976 126 V CB 1.172 33.053 31.823 0.098 0.000 0.993 126 V HN 0.040 nan 8.190 nan 0.000 0.475 127 P HA 0.442 nan 4.420 nan 0.000 0.279 127 P C -1.422 175.986 177.300 0.179 0.000 1.252 127 P CA -0.418 62.765 63.100 0.139 0.000 0.811 127 P CB 1.332 33.080 31.700 0.080 0.000 1.035 128 Y N -1.016 119.251 120.300 -0.055 0.000 2.573 128 Y HA 0.370 4.920 4.550 -0.000 0.000 0.328 128 Y C -1.148 174.612 175.900 -0.234 0.000 1.170 128 Y CA -0.345 57.647 58.100 -0.179 0.000 1.078 128 Y CB 1.754 40.067 38.460 -0.245 0.000 1.341 128 Y HN 0.479 nan 8.280 nan 0.000 0.459 129 T N 4.524 118.744 114.554 -0.557 0.000 2.809 129 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 129 T C -1.522 173.013 174.700 -0.274 0.000 0.992 129 T CA -0.208 61.723 62.100 -0.282 0.000 0.957 129 T CB -0.037 68.710 68.868 -0.202 0.000 0.942 129 T HN 0.322 nan 8.240 nan 0.000 0.439 130 F N 2.502 122.523 119.950 0.119 0.000 2.425 130 F HA 0.699 5.226 4.527 -0.000 0.000 0.331 130 F C 1.187 177.019 175.800 0.052 0.000 1.085 130 F CA -0.505 57.561 58.000 0.110 0.000 1.028 130 F CB 1.788 40.845 39.000 0.094 0.000 1.177 130 F HN 0.795 nan 8.300 nan 0.000 0.487 131 G N 1.764 110.672 108.800 0.181 0.000 2.410 131 G HA2 0.646 4.606 3.960 -0.000 0.000 0.330 131 G HA3 0.646 4.606 3.960 -0.000 0.000 0.330 131 G C -1.699 173.082 174.900 -0.198 0.000 1.142 131 G CA -0.599 44.505 45.100 0.006 0.000 0.902 131 G HN 0.504 nan 8.290 nan 0.000 0.491 132 L N 1.452 122.564 121.223 -0.185 0.000 2.343 132 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 132 L C -0.367 176.387 176.870 -0.192 0.000 0.996 132 L CA -0.242 54.447 54.840 -0.251 0.000 0.831 132 L CB 1.583 43.500 42.059 -0.237 0.000 1.232 132 L HN 0.319 nan 8.230 nan 0.000 0.413 133 I N 2.289 122.689 120.570 -0.284 0.000 2.582 133 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 133 I C 0.010 175.912 176.117 -0.358 0.000 1.066 133 I CA -0.587 60.581 61.300 -0.220 0.000 1.053 133 I CB 2.288 40.127 38.000 -0.268 0.000 1.241 133 I HN 0.624 nan 8.210 nan 0.000 0.421 134 G N 1.948 110.621 108.800 -0.212 0.000 2.667 134 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 134 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 134 G C -0.979 173.907 174.900 -0.023 0.000 1.377 134 G CA -0.403 44.523 45.100 -0.290 0.000 0.964 134 G HN 0.717 nan 8.290 nan 0.000 0.493 135 D N -0.481 119.961 120.400 0.071 0.000 2.689 135 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 135 D C 1.489 178.008 176.300 0.366 0.000 1.148 135 D CA 0.590 54.794 54.000 0.340 0.000 0.656 135 D CB -0.478 40.530 40.800 0.347 0.000 1.050 135 D HN 0.317 nan 8.370 nan 0.000 0.426 136 L N 0.156 121.718 121.223 0.564 0.000 1.955 136 L HA 0.061 4.401 4.340 -0.000 0.000 0.213 136 L C 1.848 179.035 176.870 0.528 0.000 1.072 136 L CA 2.835 58.052 54.840 0.628 0.000 0.755 136 L CB -0.968 41.704 42.059 1.021 0.000 0.888 136 L HN 0.600 nan 8.230 nan 0.000 0.432 137 G N -0.846 108.338 108.800 0.639 0.000 2.645 137 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 137 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 137 G C -0.096 175.156 174.900 0.588 0.000 1.322 137 G CA 0.343 45.714 45.100 0.451 0.000 0.898 137 G HN 0.872 nan 8.290 nan 0.000 0.573 138 Q N -1.167 118.819 119.800 0.309 0.000 2.248 138 Q HA 0.520 4.860 4.340 -0.000 0.000 0.324 138 Q C 0.353 176.299 176.000 -0.089 0.000 0.867 138 Q CA 0.256 56.162 55.803 0.173 0.000 1.101 138 Q CB 0.371 29.312 28.738 0.337 0.000 1.328 138 Q HN 1.257 nan 8.270 nan 0.000 0.408 139 S N -0.869 114.759 115.700 -0.120 0.000 2.686 139 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 139 S C 0.566 174.993 174.600 -0.287 0.000 1.194 139 S CA -0.603 57.475 58.200 -0.203 0.000 0.990 139 S CB 0.214 63.334 63.200 -0.133 0.000 1.029 139 S HN 0.265 nan 8.310 nan 0.000 0.560 140 F N 0.912 120.776 119.950 -0.142 0.000 2.216 140 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 140 F C 2.306 178.011 175.800 -0.157 0.000 1.085 140 F CA 1.358 59.267 58.000 -0.151 0.000 1.326 140 F CB -0.558 38.379 39.000 -0.105 0.000 1.027 140 F HN 0.543 nan 8.300 nan 0.000 0.497 141 D N -0.232 120.147 120.400 -0.034 0.000 2.144 141 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 141 D C 2.319 178.514 176.300 -0.175 0.000 0.984 141 D CA 1.633 55.492 54.000 -0.235 0.000 0.834 141 D CB -0.309 40.081 40.800 -0.682 0.000 0.955 141 D HN 0.224 nan 8.370 nan 0.000 0.465 142 S N 1.049 116.681 115.700 -0.114 0.000 2.356 142 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 142 S C 1.744 176.485 174.600 0.236 0.000 1.032 142 S CA 1.060 59.315 58.200 0.093 0.000 1.005 142 S CB -0.369 62.940 63.200 0.182 0.000 0.867 142 S HN 0.229 nan 8.310 nan 0.000 0.449 143 N N 1.222 119.979 118.700 0.094 0.000 2.104 143 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 143 N C 1.599 177.216 175.510 0.179 0.000 1.024 143 N CA 1.957 55.113 53.050 0.176 0.000 0.853 143 N CB -0.682 37.789 38.487 -0.027 0.000 1.008 143 N HN 0.342 nan 8.380 nan 0.000 0.424 144 T N -0.780 113.825 114.554 0.085 0.000 2.701 144 T HA -0.089 4.260 4.350 -0.000 0.000 0.263 144 T C 1.715 176.422 174.700 0.011 0.000 1.040 144 T CA 1.921 64.045 62.100 0.039 0.000 1.147 144 T CB -0.813 68.028 68.868 -0.045 0.000 0.865 144 T HN 0.334 nan 8.240 nan 0.000 0.426 145 T N 2.578 117.133 114.554 0.001 0.000 2.699 145 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 145 T C 1.882 176.641 174.700 0.097 0.000 1.036 145 T CA 0.964 63.087 62.100 0.038 0.000 1.147 145 T CB -0.547 68.374 68.868 0.089 0.000 0.862 145 T HN 0.075 nan 8.240 nan 0.000 0.446 146 L N 1.562 122.885 121.223 0.166 0.000 2.046 146 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 146 L C 2.518 179.496 176.870 0.180 0.000 1.077 146 L CA 1.741 56.693 54.840 0.187 0.000 0.747 146 L CB -0.804 41.380 42.059 0.209 0.000 0.896 146 L HN 0.235 nan 8.230 nan 0.000 0.432 147 S N -2.005 113.802 115.700 0.178 0.000 2.368 147 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 147 S C 1.932 176.626 174.600 0.156 0.000 1.029 147 S CA 1.094 59.386 58.200 0.154 0.000 0.988 147 S CB -0.918 62.379 63.200 0.161 0.000 0.838 147 S HN 0.587 nan 8.310 nan 0.000 0.462 148 H N -0.592 118.493 119.070 0.025 0.000 2.390 148 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 148 H C 2.128 177.410 175.328 -0.077 0.000 1.106 148 H CA 1.808 57.868 56.048 0.020 0.000 1.297 148 H CB -0.174 29.655 29.762 0.112 0.000 1.375 148 H HN 0.485 nan 8.280 nan 0.000 0.509 149 Y N 1.999 122.139 120.300 -0.266 0.000 2.163 149 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 149 Y C 2.178 177.969 175.900 -0.182 0.000 1.136 149 Y CA 1.438 59.236 58.100 -0.503 0.000 1.147 149 Y CB -0.250 37.912 38.460 -0.496 0.000 0.987 149 Y HN 0.146 nan 8.280 nan 0.000 0.509 150 E N 0.003 120.091 120.200 -0.186 0.000 2.160 150 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 150 E C 1.893 178.367 176.600 -0.210 0.000 0.991 150 E CA 1.539 57.812 56.400 -0.212 0.000 0.810 150 E CB -0.257 29.422 29.700 -0.036 0.000 0.742 150 E HN 0.513 nan 8.360 nan 0.000 0.466 151 L N 0.328 121.461 121.223 -0.151 0.000 2.585 151 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 151 L C 0.859 177.645 176.870 -0.141 0.000 1.113 151 L CA -0.357 54.403 54.840 -0.132 0.000 0.876 151 L CB 0.285 42.280 42.059 -0.107 0.000 1.072 151 L HN -0.170 nan 8.230 nan 0.000 0.468 152 S N 2.221 117.832 115.700 -0.149 0.000 2.596 152 S HA 0.008 4.478 4.470 -0.000 0.000 0.298 152 S C -1.029 173.498 174.600 -0.122 0.000 1.255 152 S CA -0.847 57.296 58.200 -0.095 0.000 1.083 152 S CB 0.647 63.832 63.200 -0.026 0.000 0.837 152 S HN 0.134 nan 8.310 nan 0.000 0.499 153 P HA -0.136 nan 4.420 nan 0.000 0.219 153 P C -0.470 176.778 177.300 -0.086 0.000 1.146 153 P CA 1.036 64.085 63.100 -0.085 0.000 0.808 153 P CB -0.035 31.625 31.700 -0.066 0.000 0.779 154 K N 1.732 122.081 120.400 -0.084 0.000 2.219 154 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 154 K C -0.027 176.500 176.600 -0.122 0.000 1.104 154 K CA -0.594 55.642 56.287 -0.085 0.000 0.925 154 K CB -0.047 32.412 32.500 -0.068 0.000 1.261 154 K HN -0.042 nan 8.250 nan 0.000 0.445 155 K N 1.134 121.447 120.400 -0.144 0.000 2.419 155 K HA 0.123 4.443 4.320 -0.000 0.000 0.282 155 K C 0.478 176.954 176.600 -0.207 0.000 1.056 155 K CA -0.283 55.888 56.287 -0.194 0.000 1.035 155 K CB -0.051 32.351 32.500 -0.164 0.000 0.921 155 K HN 0.551 nan 8.250 nan 0.000 0.472 156 G N 2.199 110.838 108.800 -0.269 0.000 2.483 156 G HA2 0.085 4.045 3.960 -0.000 0.000 0.248 156 G HA3 0.085 4.045 3.960 -0.000 0.000 0.248 156 G C -0.276 174.570 174.900 -0.089 0.000 1.248 156 G CA -0.704 44.339 45.100 -0.095 0.000 0.838 156 G HN 0.783 nan 8.290 nan 0.000 0.566 157 Q N -0.740 118.984 119.800 -0.127 0.000 2.214 157 Q HA 0.192 4.532 4.340 -0.000 0.000 0.229 157 Q C -0.194 175.850 176.000 0.073 0.000 0.835 157 Q CA 0.394 56.104 55.803 -0.156 0.000 0.953 157 Q CB 1.258 29.620 28.738 -0.625 0.000 1.131 157 Q HN 0.494 nan 8.270 nan 0.000 0.501 158 T N 0.104 114.749 114.554 0.152 0.000 3.225 158 T HA 0.259 4.609 4.350 -0.000 0.000 0.356 158 T C -1.336 173.469 174.700 0.175 0.000 1.460 158 T CA -0.497 61.753 62.100 0.250 0.000 1.126 158 T CB 2.226 71.329 68.868 0.391 0.000 1.321 158 T HN -0.192 nan 8.240 nan 0.000 0.478 159 V N 3.934 123.811 119.914 -0.061 0.000 2.427 159 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 159 V C -0.260 175.683 176.094 -0.250 0.000 1.034 159 V CA -0.750 61.301 62.300 -0.414 0.000 0.893 159 V CB 1.335 32.385 31.823 -1.289 0.000 0.982 159 V HN 0.672 nan 8.190 nan 0.000 0.452 160 L N 5.473 126.564 121.223 -0.221 0.000 2.262 160 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 160 L C -0.635 176.132 176.870 -0.171 0.000 1.035 160 L CA -0.148 54.584 54.840 -0.180 0.000 0.820 160 L CB 0.825 42.713 42.059 -0.286 0.000 1.204 160 L HN 0.530 nan 8.230 nan 0.000 0.424 161 F N 3.444 123.278 119.950 -0.193 0.000 2.405 161 F HA 0.272 4.799 4.527 -0.000 0.000 0.355 161 F C 0.712 176.579 175.800 0.111 0.000 1.121 161 F CA -0.247 57.727 58.000 -0.044 0.000 1.112 161 F CB 1.462 40.486 39.000 0.039 0.000 1.126 161 F HN 0.114 nan 8.300 nan 0.000 0.481 162 V N 5.799 125.475 119.914 -0.397 0.000 3.620 162 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 162 V C 0.721 176.876 176.094 0.101 0.000 1.288 162 V CA 0.981 63.223 62.300 -0.097 0.000 1.178 162 V CB -0.850 30.922 31.823 -0.085 0.000 0.986 162 V HN 1.113 nan 8.190 nan 0.000 0.431 163 G N 0.006 108.862 108.800 0.094 0.000 2.570 163 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 163 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 163 G C -0.772 174.273 174.900 0.242 0.000 1.257 163 G CA -0.570 44.681 45.100 0.252 0.000 0.846 163 G HN 0.236 nan 8.290 nan 0.000 0.627 164 D N -0.988 119.419 120.400 0.012 0.000 4.044 164 D HA -0.118 4.522 4.640 -0.000 0.000 0.242 164 D C 1.314 177.665 176.300 0.085 0.000 1.076 164 D CA 1.154 55.101 54.000 -0.090 0.000 1.171 164 D CB -0.792 40.027 40.800 0.032 0.000 0.866 164 D HN 0.618 nan 8.370 nan 0.000 0.413 165 L N 1.217 122.325 121.223 -0.191 0.000 2.034 165 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 165 L C 2.458 178.683 176.870 -1.076 0.000 1.074 165 L CA 2.262 56.749 54.840 -0.589 0.000 0.748 165 L CB -0.466 40.954 42.059 -1.066 0.000 0.905 165 L HN 0.524 nan 8.230 nan 0.000 0.439 166 S N -4.589 110.397 115.700 -1.190 0.000 2.649 166 S HA 0.104 4.574 4.470 -0.000 0.000 0.246 166 S C 0.343 174.759 174.600 -0.306 0.000 1.057 166 S CA -0.237 57.391 58.200 -0.954 0.000 1.051 166 S CB -0.039 62.369 63.200 -1.321 0.000 1.018 166 S HN 0.261 nan 8.310 nan 0.000 0.569 167 Y N 0.533 120.521 120.300 -0.520 0.000 4.177 167 Y HA -0.321 4.229 4.550 -0.000 0.000 0.227 167 Y C 1.647 177.414 175.900 -0.222 0.000 1.154 167 Y CA 0.011 57.910 58.100 -0.334 0.000 1.887 167 Y CB -2.124 36.193 38.460 -0.239 0.000 1.594 167 Y HN 0.509 nan 8.280 nan 0.000 0.668 168 A N 0.407 123.029 122.820 -0.330 0.000 2.067 168 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 168 A C 2.010 179.560 177.584 -0.058 0.000 1.158 168 A CA 1.501 53.418 52.037 -0.201 0.000 0.661 168 A CB -0.350 18.306 19.000 -0.573 0.000 0.801 168 A HN 0.598 nan 8.150 nan 0.000 0.452 169 D N -0.293 119.991 120.400 -0.193 0.000 2.378 169 D HA -0.141 4.499 4.640 -0.000 0.000 0.222 169 D C 1.547 177.623 176.300 -0.374 0.000 0.980 169 D CA 0.555 54.286 54.000 -0.447 0.000 0.907 169 D CB -0.464 40.045 40.800 -0.485 0.000 0.899 169 D HN 0.497 nan 8.370 nan 0.000 0.527 170 R N -1.104 119.298 120.500 -0.164 0.000 2.276 170 R HA 0.075 4.415 4.340 -0.000 0.000 0.196 170 R C 0.118 176.218 176.300 -0.334 0.000 0.961 170 R CA 0.077 56.023 56.100 -0.256 0.000 1.024 170 R CB 0.064 30.149 30.300 -0.358 0.000 0.940 170 R HN 0.215 nan 8.270 nan 0.000 0.480 171 Y N 1.595 121.817 120.300 -0.131 0.000 2.316 171 Y HA 0.190 4.740 4.550 -0.000 0.000 0.324 171 Y C -1.748 174.141 175.900 -0.018 0.000 1.267 171 Y CA -2.839 55.222 58.100 -0.066 0.000 1.311 171 Y CB 0.239 38.666 38.460 -0.056 0.000 1.267 171 Y HN -0.066 nan 8.280 nan 0.000 0.516 172 P HA -0.057 nan 4.420 nan 0.000 0.265 172 P C -0.853 176.566 177.300 0.198 0.000 1.193 172 P CA 0.352 63.533 63.100 0.136 0.000 0.765 172 P CB 0.331 32.099 31.700 0.115 0.000 0.823 173 N N 1.427 120.246 118.700 0.198 0.000 2.714 173 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 173 N C -0.100 175.661 175.510 0.419 0.000 1.117 173 N CA 0.663 53.846 53.050 0.221 0.000 0.719 173 N CB -2.070 36.540 38.487 0.205 0.000 1.081 173 N HN 0.710 nan 8.380 nan 0.000 0.557 174 H N -2.403 116.740 119.070 0.123 0.000 2.820 174 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 174 H C -0.083 175.240 175.328 -0.009 0.000 1.187 174 H CA 0.502 56.571 56.048 0.036 0.000 1.144 174 H CB -1.093 28.603 29.762 -0.110 0.000 1.354 174 H HN 0.458 nan 8.280 nan 0.000 0.395 175 D N 1.356 121.860 120.400 0.174 0.000 7.900 175 D HA -0.163 4.477 4.640 -0.000 0.000 0.177 175 D C 0.962 177.194 176.300 -0.113 0.000 1.430 175 D CA 0.712 54.743 54.000 0.052 0.000 0.886 175 D CB -0.560 40.251 40.800 0.018 0.000 1.676 175 D HN 0.581 nan 8.370 nan 0.000 0.967 176 N N 1.785 120.329 118.700 -0.260 0.000 2.588 176 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 176 N C 1.676 176.987 175.510 -0.332 0.000 1.094 176 N CA 0.114 52.882 53.050 -0.470 0.000 0.921 176 N CB 0.382 38.114 38.487 -1.259 0.000 0.959 176 N HN 0.264 nan 8.380 nan 0.000 0.448 177 V N 1.198 121.005 119.914 -0.180 0.000 2.407 177 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 177 V C 2.204 178.223 176.094 -0.125 0.000 1.055 177 V CA 1.353 63.627 62.300 -0.043 0.000 1.049 177 V CB -0.320 31.472 31.823 -0.051 0.000 0.662 177 V HN 0.282 nan 8.190 nan 0.000 0.455 178 R N -1.476 118.867 120.500 -0.262 0.000 2.293 178 R HA -0.171 4.169 4.340 -0.000 0.000 0.219 178 R C 1.887 178.082 176.300 -0.175 0.000 1.091 178 R CA 1.058 56.947 56.100 -0.352 0.000 1.004 178 R CB -0.683 29.262 30.300 -0.592 0.000 0.865 178 R HN 0.644 nan 8.270 nan 0.000 0.469 179 W N 0.544 121.776 121.300 -0.114 0.000 2.523 179 W HA -0.048 4.612 4.660 -0.000 0.000 0.278 179 W C 1.690 178.265 176.519 0.093 0.000 1.236 179 W CA 0.283 57.632 57.345 0.006 0.000 1.306 179 W CB 0.166 29.610 29.460 -0.028 0.000 1.101 179 W HN 0.037 nan 8.180 nan 0.000 0.577 180 D N -0.541 120.014 120.400 0.259 0.000 2.097 180 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 180 D C 2.228 178.602 176.300 0.123 0.000 0.984 180 D CA 2.414 56.526 54.000 0.186 0.000 0.826 180 D CB -1.027 39.849 40.800 0.126 0.000 0.973 180 D HN 0.173 nan 8.370 nan 0.000 0.460 181 T N -1.871 112.653 114.554 -0.050 0.000 2.746 181 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 181 T C 1.955 176.697 174.700 0.070 0.000 1.039 181 T CA 0.960 62.893 62.100 -0.278 0.000 1.142 181 T CB -0.865 67.381 68.868 -1.037 0.000 0.866 181 T HN 0.235 nan 8.240 nan 0.000 0.444 182 W N 2.362 123.675 121.300 0.022 0.000 2.358 182 W HA 0.145 4.805 4.660 0.000 0.000 0.303 182 W C 2.550 179.220 176.519 0.252 0.000 1.208 182 W CA 1.229 58.720 57.345 0.244 0.000 1.274 182 W CB -0.661 28.877 29.460 0.130 0.000 1.138 182 W HN 0.335 nan 8.180 nan 0.000 0.515 183 G N -0.105 108.958 108.800 0.439 0.000 2.422 183 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 183 G C 1.607 176.561 174.900 0.091 0.000 1.140 183 G CA 0.729 45.970 45.100 0.234 0.000 0.775 183 G HN 0.239 nan 8.290 nan 0.000 0.545 184 R N -1.032 119.572 120.500 0.174 0.000 2.075 184 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 184 R C 2.233 178.658 176.300 0.208 0.000 1.114 184 R CA 0.843 57.056 56.100 0.188 0.000 0.972 184 R CB -0.416 30.025 30.300 0.234 0.000 0.869 184 R HN 0.394 nan 8.270 nan 0.000 0.437 185 F N 1.856 121.869 119.950 0.105 0.000 2.069 185 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 185 F C 2.109 177.826 175.800 -0.139 0.000 1.113 185 F CA 2.118 60.136 58.000 0.031 0.000 1.214 185 F CB -0.930 38.138 39.000 0.114 0.000 0.978 185 F HN -0.040 nan 8.300 nan 0.000 0.474 186 T N -2.390 111.705 114.554 -0.764 0.000 3.113 186 T HA -0.026 4.324 4.350 -0.000 0.000 0.256 186 T C 1.740 176.129 174.700 -0.518 0.000 1.131 186 T CA 0.728 62.251 62.100 -0.962 0.000 1.074 186 T CB -0.599 67.423 68.868 -1.410 0.000 0.944 186 T HN 0.569 nan 8.240 nan 0.000 0.516 187 E N 2.178 122.222 120.200 -0.260 0.000 2.160 187 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 187 E C 2.405 179.013 176.600 0.013 0.000 0.991 187 E CA 1.205 57.537 56.400 -0.113 0.000 0.810 187 E CB -0.154 29.547 29.700 0.002 0.000 0.742 187 E HN 0.764 nan 8.360 nan 0.000 0.466 188 R N -0.036 120.504 120.500 0.068 0.000 2.200 188 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 188 R C 2.205 178.680 176.300 0.292 0.000 1.127 188 R CA 1.731 57.963 56.100 0.220 0.000 0.989 188 R CB -0.287 30.101 30.300 0.146 0.000 0.869 188 R HN -0.017 nan 8.270 nan 0.000 0.459 189 S N 0.104 115.904 115.700 0.166 0.000 2.620 189 S HA 0.036 4.506 4.470 -0.000 0.000 0.234 189 S C 1.809 176.554 174.600 0.241 0.000 1.064 189 S CA 0.284 58.673 58.200 0.316 0.000 0.920 189 S CB 0.159 63.660 63.200 0.502 0.000 0.826 189 S HN 0.215 nan 8.310 nan 0.000 0.557 190 V N 2.214 122.017 119.914 -0.185 0.000 3.078 190 V HA 0.170 4.290 4.120 -0.000 0.000 0.265 190 V C 2.486 178.521 176.094 -0.098 0.000 1.122 190 V CA 1.293 63.423 62.300 -0.282 0.000 1.141 190 V CB -1.539 29.972 31.823 -0.520 0.000 0.735 190 V HN 0.530 nan 8.190 nan 0.000 0.498 191 A N -1.100 121.612 122.820 -0.180 0.000 2.119 191 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 191 A C 1.890 179.221 177.584 -0.420 0.000 1.152 191 A CA 1.063 52.807 52.037 -0.487 0.000 0.708 191 A CB -0.411 18.012 19.000 -0.960 0.000 0.805 191 A HN 0.605 nan 8.150 nan 0.000 0.460 192 Y N -0.469 119.933 120.300 0.170 0.000 2.535 192 Y HA 0.199 4.748 4.550 -0.000 0.000 0.266 192 Y C 0.971 177.020 175.900 0.248 0.000 1.088 192 Y CA 0.313 58.560 58.100 0.245 0.000 1.285 192 Y CB 0.404 38.985 38.460 0.202 0.000 1.166 192 Y HN 0.507 nan 8.280 nan 0.000 0.525 193 Q N 0.999 121.025 119.800 0.378 0.000 2.359 193 Q HA 0.470 4.810 4.340 -0.000 0.000 0.274 193 Q C -3.212 172.991 176.000 0.337 0.000 1.074 193 Q CA -2.505 53.500 55.803 0.336 0.000 0.810 193 Q CB 3.018 31.967 28.738 0.352 0.000 1.342 193 Q HN -0.166 nan 8.270 nan 0.000 0.427 194 P HA 0.063 nan 4.420 nan 0.000 0.271 194 P C -1.251 176.264 177.300 0.358 0.000 1.218 194 P CA 0.053 63.287 63.100 0.223 0.000 0.780 194 P CB 0.404 32.173 31.700 0.115 0.000 0.901 195 W N 2.120 123.328 121.300 -0.153 0.000 2.656 195 W HA 0.343 5.003 4.660 -0.000 0.000 0.327 195 W C -0.325 175.804 176.519 -0.649 0.000 1.041 195 W CA -0.624 56.469 57.345 -0.419 0.000 1.229 195 W CB 0.966 29.987 29.460 -0.732 0.000 1.397 195 W HN 0.126 nan 8.180 nan 0.000 0.479 196 I N 2.914 123.352 120.570 -0.221 0.000 2.342 196 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 196 I C -0.310 175.766 176.117 -0.069 0.000 1.010 196 I CA -1.365 59.889 61.300 -0.077 0.000 1.308 196 I CB -0.167 37.877 38.000 0.074 0.000 1.400 196 I HN 0.378 nan 8.210 nan 0.000 0.488 197 W N 5.134 126.739 121.300 0.508 0.000 2.438 197 W HA 0.518 5.178 4.660 -0.000 0.000 0.324 197 W C 0.103 176.939 176.519 0.529 0.000 1.119 197 W CA -0.386 57.279 57.345 0.534 0.000 1.221 197 W CB 1.347 31.125 29.460 0.529 0.000 1.253 197 W HN 0.335 nan 8.180 nan 0.000 0.555 198 T N 1.885 116.877 114.554 0.729 0.000 2.893 198 T HA 0.614 4.964 4.350 -0.000 0.000 0.293 198 T C -0.541 174.352 174.700 0.322 0.000 1.027 198 T CA -0.707 61.666 62.100 0.455 0.000 0.988 198 T CB 1.497 70.550 68.868 0.308 0.000 1.043 198 T HN 0.484 nan 8.240 nan 0.000 0.461 199 A N 1.995 124.904 122.820 0.150 0.000 2.320 199 A HA 0.778 5.098 4.320 -0.000 0.000 0.287 199 A C 0.688 178.250 177.584 -0.038 0.000 1.181 199 A CA -0.294 51.652 52.037 -0.151 0.000 0.831 199 A CB 0.193 19.019 19.000 -0.291 0.000 1.102 199 A HN 0.985 nan 8.150 nan 0.000 0.513 200 G N 0.658 109.327 108.800 -0.220 0.000 2.887 200 G HA2 0.408 4.368 3.960 -0.000 0.000 0.277 200 G HA3 0.408 4.368 3.960 -0.000 0.000 0.277 200 G C 0.614 175.290 174.900 -0.375 0.000 1.346 200 G CA 0.012 44.779 45.100 -0.553 0.000 1.058 200 G HN 0.718 nan 8.290 nan 0.000 0.535 201 N N -1.108 117.240 118.700 -0.587 0.000 2.354 201 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 201 N C 1.172 176.366 175.510 -0.527 0.000 1.021 201 N CA 0.853 53.452 53.050 -0.752 0.000 0.887 201 N CB -0.367 37.565 38.487 -0.925 0.000 0.974 201 N HN 0.569 nan 8.380 nan 0.000 0.437 202 H N 0.177 119.009 119.070 -0.397 0.000 2.559 202 H HA 0.081 4.637 4.556 0.000 0.000 0.273 202 H C 0.608 175.763 175.328 -0.290 0.000 1.000 202 H CA 0.709 56.521 56.048 -0.394 0.000 1.195 202 H CB 0.522 29.891 29.762 -0.655 0.000 1.368 202 H HN 0.350 nan 8.280 nan 0.000 0.592 203 E N 0.022 120.124 120.200 -0.163 0.000 2.400 203 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 203 E C 2.074 178.622 176.600 -0.086 0.000 1.012 203 E CA -0.091 56.302 56.400 -0.012 0.000 0.875 203 E CB 0.213 29.824 29.700 -0.149 0.000 0.859 203 E HN 0.416 nan 8.360 nan 0.000 0.498 204 I N 1.247 121.561 120.570 -0.426 0.000 2.179 204 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 204 I C 0.273 176.167 176.117 -0.370 0.000 1.088 204 I CA 0.934 61.720 61.300 -0.856 0.000 1.357 204 I CB -0.335 37.220 38.000 -0.743 0.000 1.051 204 I HN 0.093 nan 8.210 nan 0.000 0.409 205 E N 0.589 120.722 120.200 -0.111 0.000 2.228 205 E HA -0.281 4.068 4.350 -0.000 0.000 0.213 205 E C -0.303 176.419 176.600 0.204 0.000 1.282 205 E CA 0.066 56.562 56.400 0.160 0.000 0.707 205 E CB -1.880 27.959 29.700 0.231 0.000 1.150 205 E HN 0.333 nan 8.360 nan 0.000 0.362 206 F N 1.186 121.114 119.950 -0.036 0.000 2.405 206 F HA 0.388 4.915 4.527 -0.000 0.000 0.358 206 F C 0.318 176.118 175.800 0.000 0.000 1.151 206 F CA -0.472 57.500 58.000 -0.046 0.000 1.161 206 F CB 0.603 39.541 39.000 -0.104 0.000 1.245 206 F HN 0.115 nan 8.300 nan 0.000 0.545 207 A N 8.481 131.101 122.820 -0.334 0.000 2.978 207 A HA 0.463 4.783 4.320 -0.000 0.000 0.341 207 A C -2.162 175.135 177.584 -0.478 0.000 1.105 207 A CA -1.281 50.549 52.037 -0.345 0.000 0.819 207 A CB 0.045 18.874 19.000 -0.286 0.000 1.080 207 A HN 0.547 nan 8.150 nan 0.000 0.476 208 P HA -0.204 nan 4.420 nan 0.000 0.216 208 P C 0.976 178.097 177.300 -0.298 0.000 1.150 208 P CA 1.605 64.409 63.100 -0.493 0.000 0.837 208 P CB 0.285 31.704 31.700 -0.468 0.000 0.786 209 E N 0.105 120.149 120.200 -0.260 0.000 2.171 209 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 209 E C 1.558 178.011 176.600 -0.244 0.000 0.997 209 E CA 1.152 57.431 56.400 -0.201 0.000 0.810 209 E CB -1.155 28.445 29.700 -0.166 0.000 0.738 209 E HN 0.455 nan 8.360 nan 0.000 0.467 210 I N -2.946 117.413 120.570 -0.351 0.000 3.877 210 I HA 0.309 4.479 4.170 -0.000 0.000 0.332 210 I C -0.347 175.615 176.117 -0.259 0.000 1.525 210 I CA -0.527 60.479 61.300 -0.490 0.000 1.146 210 I CB -0.087 37.299 38.000 -1.023 0.000 1.137 210 I HN -0.135 nan 8.210 nan 0.000 0.424 211 N N 2.333 120.906 118.700 -0.213 0.000 2.735 211 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 211 N C -0.586 174.798 175.510 -0.210 0.000 1.083 211 N CA 0.971 53.922 53.050 -0.164 0.000 0.703 211 N CB -0.598 37.850 38.487 -0.066 0.000 1.005 211 N HN 0.599 nan 8.380 nan 0.000 0.550 212 E N 0.173 120.185 120.200 -0.314 0.000 2.141 212 E HA 0.281 4.631 4.350 -0.000 0.000 0.259 212 E C 0.970 177.433 176.600 -0.227 0.000 0.883 212 E CA -0.155 56.055 56.400 -0.317 0.000 0.744 212 E CB 0.958 30.301 29.700 -0.595 0.000 1.150 212 E HN 0.349 nan 8.360 nan 0.000 0.420 213 T N -0.785 113.709 114.554 -0.100 0.000 3.170 213 T HA 0.176 4.526 4.350 -0.000 0.000 0.288 213 T C 0.282 175.107 174.700 0.207 0.000 0.992 213 T CA -0.431 61.674 62.100 0.009 0.000 0.909 213 T CB 0.385 69.253 68.868 0.001 0.000 1.133 213 T HN 0.173 nan 8.240 nan 0.000 0.530 214 E N 2.723 123.011 120.200 0.147 0.000 2.081 214 E HA 0.361 4.711 4.350 -0.000 0.000 0.276 214 E C -2.749 173.952 176.600 0.168 0.000 0.950 214 E CA -2.462 54.036 56.400 0.163 0.000 0.776 214 E CB 1.292 31.079 29.700 0.146 0.000 1.094 214 E HN 0.178 nan 8.360 nan 0.000 0.402 215 P HA -0.007 nan 4.420 nan 0.000 0.266 215 P C -0.684 176.648 177.300 0.054 0.000 1.195 215 P CA 0.174 63.210 63.100 -0.107 0.000 0.768 215 P CB 0.071 31.616 31.700 -0.259 0.000 0.838 216 F N -0.549 119.443 119.950 0.070 0.000 2.953 216 F HA -0.280 4.247 4.527 -0.000 0.000 0.292 216 F C 1.741 177.648 175.800 0.179 0.000 0.747 216 F CA 1.160 59.232 58.000 0.121 0.000 1.222 216 F CB -2.094 36.935 39.000 0.048 0.000 1.457 216 F HN 0.347 nan 8.300 nan 0.000 0.383 217 K N 0.865 121.428 120.400 0.272 0.000 1.987 217 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 217 K C -0.764 175.849 176.600 0.023 0.000 1.051 217 K CA 2.387 58.799 56.287 0.209 0.000 0.942 217 K CB -0.846 31.800 32.500 0.244 0.000 0.722 217 K HN 0.178 nan 8.250 nan 0.000 0.444 218 P HA -0.145 nan 4.420 nan 0.000 0.216 218 P C 1.080 178.014 177.300 -0.609 0.000 1.150 218 P CA 1.033 63.725 63.100 -0.680 0.000 0.837 218 P CB -0.097 31.173 31.700 -0.717 0.000 0.786 219 F N 1.397 121.076 119.950 -0.452 0.000 2.102 219 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 219 F C 2.222 177.969 175.800 -0.090 0.000 1.105 219 F CA 2.085 59.907 58.000 -0.295 0.000 1.239 219 F CB -1.087 37.950 39.000 0.062 0.000 0.991 219 F HN -0.063 nan 8.300 nan 0.000 0.474 220 S N -1.029 114.570 115.700 -0.168 0.000 2.419 220 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 220 S C 1.955 176.344 174.600 -0.352 0.000 1.016 220 S CA 1.139 59.144 58.200 -0.325 0.000 0.974 220 S CB -1.378 61.748 63.200 -0.124 0.000 0.786 220 S HN 0.527 nan 8.310 nan 0.000 0.492 221 Y N 1.950 122.075 120.300 -0.291 0.000 2.263 221 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 221 Y C 2.861 178.681 175.900 -0.133 0.000 1.130 221 Y CA 1.222 59.216 58.100 -0.177 0.000 1.179 221 Y CB -0.084 38.191 38.460 -0.308 0.000 0.998 221 Y HN 0.202 nan 8.280 nan 0.000 0.532 222 R N -1.688 118.695 120.500 -0.195 0.000 2.100 222 R HA -0.002 4.338 4.340 -0.000 0.000 0.220 222 R C -0.596 175.315 176.300 -0.648 0.000 1.091 222 R CA 0.676 56.526 56.100 -0.417 0.000 0.986 222 R CB -0.035 29.885 30.300 -0.632 0.000 0.888 222 R HN 0.146 nan 8.270 nan 0.000 0.444 223 Y N 0.459 120.519 120.300 -0.400 0.000 2.345 223 Y HA 0.339 4.889 4.550 -0.000 0.000 0.331 223 Y C -0.088 175.586 175.900 -0.376 0.000 0.959 223 Y CA -0.731 57.074 58.100 -0.492 0.000 1.204 223 Y CB 1.014 38.836 38.460 -1.063 0.000 1.135 223 Y HN -0.048 nan 8.280 nan 0.000 0.477 224 H N 2.009 120.876 119.070 -0.338 0.000 2.533 224 H HA 0.750 5.306 4.556 -0.000 0.000 0.343 224 H C -0.725 174.481 175.328 -0.204 0.000 1.160 224 H CA -1.195 54.605 56.048 -0.414 0.000 1.218 224 H CB 2.323 31.677 29.762 -0.681 0.000 1.566 224 H HN 0.502 nan 8.280 nan 0.000 0.522 225 V N 0.097 119.884 119.914 -0.211 0.000 3.007 225 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 225 V C -2.646 173.220 176.094 -0.381 0.000 1.120 225 V CA -2.408 59.682 62.300 -0.349 0.000 0.980 225 V CB 2.318 33.684 31.823 -0.762 0.000 1.033 225 V HN 0.662 nan 8.190 nan 0.000 0.429 226 P HA 0.126 nan 4.420 nan 0.000 0.226 226 P C 0.295 177.423 177.300 -0.287 0.000 1.783 226 P CA -0.020 62.900 63.100 -0.301 0.000 0.980 226 P CB -0.763 30.832 31.700 -0.175 0.000 1.967 227 Y N 0.060 120.122 120.300 -0.397 0.000 2.421 227 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 227 Y C 1.466 177.252 175.900 -0.189 0.000 1.136 227 Y CA 0.863 58.774 58.100 -0.316 0.000 1.255 227 Y CB -0.996 37.181 38.460 -0.472 0.000 0.991 227 Y HN 0.019 nan 8.280 nan 0.000 0.552 228 E N 1.074 120.885 120.200 -0.648 0.000 2.427 228 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 228 E C 2.246 178.769 176.600 -0.129 0.000 1.028 228 E CA 0.692 56.883 56.400 -0.347 0.000 0.864 228 E CB -0.125 29.322 29.700 -0.421 0.000 0.813 228 E HN 0.600 nan 8.360 nan 0.000 0.514 229 A N 0.969 123.722 122.820 -0.111 0.000 1.883 229 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 229 A C 1.483 179.111 177.584 0.073 0.000 1.186 229 A CA 1.307 53.330 52.037 -0.024 0.000 0.624 229 A CB -0.414 18.575 19.000 -0.018 0.000 0.822 229 A HN 0.261 nan 8.150 nan 0.000 0.444 230 S N -0.470 115.333 115.700 0.171 0.000 2.632 230 S HA 0.412 4.882 4.470 -0.000 0.000 0.267 230 S C -0.173 174.622 174.600 0.326 0.000 1.276 230 S CA -0.523 57.881 58.200 0.339 0.000 0.998 230 S CB 0.765 64.339 63.200 0.623 0.000 0.953 230 S HN 0.330 nan 8.310 nan 0.000 0.547 231 Q N 1.229 121.277 119.800 0.414 0.000 2.894 231 Q HA 0.326 4.666 4.340 -0.000 0.000 0.358 231 Q C 0.165 176.390 176.000 0.374 0.000 1.155 231 Q CA -0.042 55.943 55.803 0.303 0.000 0.960 231 Q CB 0.035 28.902 28.738 0.215 0.000 1.428 231 Q HN 0.586 nan 8.270 nan 0.000 0.437 232 S N -0.192 115.665 115.700 0.261 0.000 2.592 232 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 232 S C 1.010 175.652 174.600 0.070 0.000 1.326 232 S CA -0.047 58.135 58.200 -0.030 0.000 1.024 232 S CB 0.640 63.554 63.200 -0.477 0.000 0.921 232 S HN 0.557 nan 8.310 nan 0.000 0.527 233 T N -0.032 114.488 114.554 -0.058 0.000 3.085 233 T HA 0.376 4.726 4.350 -0.000 0.000 0.264 233 T C 0.276 174.713 174.700 -0.437 0.000 1.019 233 T CA -0.208 61.865 62.100 -0.045 0.000 0.910 233 T CB -0.014 68.901 68.868 0.078 0.000 1.059 233 T HN 0.411 nan 8.240 nan 0.000 0.542 234 S N 1.488 116.540 115.700 -1.081 0.000 2.550 234 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 234 S C -2.684 170.664 174.600 -2.087 0.000 1.145 234 S CA -1.348 55.885 58.200 -1.611 0.000 0.852 234 S CB 2.272 64.469 63.200 -1.671 0.000 1.119 234 S HN -0.067 nan 8.310 nan 0.000 0.465 235 P HA 0.207 nan 4.420 nan 0.000 0.253 235 P C 0.403 177.099 177.300 -1.007 0.000 1.260 235 P CA 0.189 62.351 63.100 -1.564 0.000 0.800 235 P CB -0.199 30.674 31.700 -1.377 0.000 1.162 236 F N -0.642 118.920 119.950 -0.647 0.000 2.754 236 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 236 F C 0.748 176.600 175.800 0.087 0.000 1.122 236 F CA -0.417 57.441 58.000 -0.236 0.000 1.400 236 F CB -0.503 38.336 39.000 -0.269 0.000 1.117 236 F HN 0.019 nan 8.300 nan 0.000 0.587 237 W N 0.365 121.629 121.300 -0.059 0.000 3.042 237 W HA 0.572 5.232 4.660 -0.000 0.000 0.337 237 W C -1.316 174.885 176.519 -0.530 0.000 1.086 237 W CA -2.078 55.111 57.345 -0.261 0.000 1.236 237 W CB -0.127 29.154 29.460 -0.297 0.000 1.381 237 W HN 0.041 nan 8.180 nan 0.000 0.472 238 Y N 0.146 120.262 120.300 -0.307 0.000 2.905 238 Y HA 0.853 5.403 4.550 -0.000 0.000 0.322 238 Y C -1.115 174.916 175.900 0.218 0.000 1.455 238 Y CA -1.305 56.645 58.100 -0.250 0.000 1.083 238 Y CB 1.107 39.509 38.460 -0.097 0.000 1.473 238 Y HN 0.694 nan 8.280 nan 0.000 0.449 239 S N 0.553 116.533 115.700 0.467 0.000 2.547 239 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 239 S C -1.658 173.109 174.600 0.278 0.000 1.150 239 S CA -0.284 58.131 58.200 0.358 0.000 0.850 239 S CB 1.123 64.637 63.200 0.524 0.000 1.118 239 S HN 1.337 nan 8.310 nan 0.000 0.461 240 I N -0.367 120.276 120.570 0.121 0.000 3.006 240 I HA 0.696 4.866 4.170 -0.000 0.000 0.306 240 I C -1.533 174.521 176.117 -0.105 0.000 1.250 240 I CA -1.113 60.214 61.300 0.045 0.000 0.996 240 I CB 2.267 40.340 38.000 0.122 0.000 1.261 240 I HN 0.514 nan 8.210 nan 0.000 0.442 241 K N 2.644 122.976 120.400 -0.114 0.000 2.259 241 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 241 K C -1.100 175.497 176.600 -0.004 0.000 0.936 241 K CA -0.874 55.343 56.287 -0.117 0.000 0.810 241 K CB 2.781 35.193 32.500 -0.146 0.000 1.143 241 K HN 0.657 nan 8.250 nan 0.000 0.427 242 R N 1.691 122.209 120.500 0.030 0.000 2.508 242 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 242 R C -0.442 175.823 176.300 -0.058 0.000 1.120 242 R CA 0.406 56.494 56.100 -0.019 0.000 0.958 242 R CB 1.286 31.578 30.300 -0.014 0.000 1.215 242 R HN 0.834 nan 8.270 nan 0.000 0.427 243 A N 2.343 125.094 122.820 -0.116 0.000 5.382 243 A HA -0.333 3.987 4.320 -0.000 0.000 0.307 243 A C 0.659 178.297 177.584 0.090 0.000 1.937 243 A CA 1.480 53.486 52.037 -0.053 0.000 0.715 243 A CB -2.215 16.694 19.000 -0.153 0.000 1.293 243 A HN 1.399 nan 8.150 nan 0.000 0.374 244 S N 0.365 116.187 115.700 0.203 0.000 2.597 244 S HA 0.628 5.098 4.470 -0.000 0.000 0.224 244 S C 0.400 175.244 174.600 0.406 0.000 0.955 244 S CA 1.010 59.389 58.200 0.300 0.000 0.933 244 S CB -0.354 63.082 63.200 0.393 0.000 0.788 244 S HN 2.231 nan 8.310 nan 0.000 0.488 245 A N 1.225 124.250 122.820 0.341 0.000 2.337 245 A HA 0.734 5.054 4.320 -0.000 0.000 0.331 245 A C -0.888 176.843 177.584 0.245 0.000 1.137 245 A CA -0.735 51.508 52.037 0.344 0.000 0.807 245 A CB 0.837 20.013 19.000 0.294 0.000 1.250 245 A HN 0.632 nan 8.150 nan 0.000 0.468 246 H N 1.080 120.218 119.070 0.114 0.000 2.800 246 H HA 0.609 5.165 4.556 -0.000 0.000 0.322 246 H C -1.178 174.150 175.328 0.001 0.000 0.979 246 H CA -0.511 55.571 56.048 0.056 0.000 1.277 246 H CB 0.589 30.377 29.762 0.043 0.000 1.484 246 H HN 0.550 nan 8.280 nan 0.000 0.512 247 I N 6.561 127.205 120.570 0.122 0.000 2.359 247 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 247 I C -0.298 175.873 176.117 0.090 0.000 0.987 247 I CA -0.573 60.745 61.300 0.029 0.000 1.225 247 I CB 1.634 39.589 38.000 -0.076 0.000 1.366 247 I HN 0.506 nan 8.210 nan 0.000 0.466 248 I N 6.469 127.062 120.570 0.039 0.000 2.418 248 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 248 I C -0.689 175.421 176.117 -0.012 0.000 1.008 248 I CA -0.799 60.553 61.300 0.088 0.000 1.104 248 I CB 2.045 40.082 38.000 0.062 0.000 1.264 248 I HN 0.195 nan 8.210 nan 0.000 0.438 249 V N 7.423 127.282 119.914 -0.092 0.000 2.398 249 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 249 V C 0.078 176.177 176.094 0.007 0.000 1.026 249 V CA -0.449 61.743 62.300 -0.180 0.000 0.868 249 V CB 1.728 33.175 31.823 -0.627 0.000 0.982 249 V HN 0.498 nan 8.190 nan 0.000 0.443 250 L N 2.754 124.036 121.223 0.097 0.000 2.286 250 L HA 0.693 5.033 4.340 -0.000 0.000 0.265 250 L C 0.066 177.065 176.870 0.214 0.000 1.012 250 L CA -0.559 54.397 54.840 0.195 0.000 0.818 250 L CB 2.158 44.332 42.059 0.192 0.000 1.337 250 L HN 0.590 nan 8.230 nan 0.000 0.438 251 S N -0.856 115.002 115.700 0.264 0.000 2.667 251 S HA 0.238 4.708 4.470 -0.000 0.000 0.304 251 S C 0.632 175.325 174.600 0.154 0.000 1.135 251 S CA -0.610 57.733 58.200 0.238 0.000 1.125 251 S CB 1.067 64.494 63.200 0.379 0.000 0.996 251 S HN 0.609 nan 8.310 nan 0.000 0.474 252 S N 3.641 119.317 115.700 -0.040 0.000 2.419 252 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 252 S C 0.505 174.847 174.600 -0.429 0.000 1.016 252 S CA 1.224 59.235 58.200 -0.315 0.000 0.974 252 S CB -0.297 62.446 63.200 -0.763 0.000 0.786 252 S HN 0.887 nan 8.310 nan 0.000 0.492 253 Y N 0.948 121.355 120.300 0.178 0.000 2.485 253 Y HA 0.443 4.993 4.550 -0.000 0.000 0.260 253 Y C 1.266 177.260 175.900 0.157 0.000 1.173 253 Y CA -0.594 57.586 58.100 0.133 0.000 1.252 253 Y CB -0.078 38.448 38.460 0.111 0.000 1.123 253 Y HN 0.056 nan 8.280 nan 0.000 0.524 254 S N -0.146 115.699 115.700 0.242 0.000 2.690 254 S HA 0.790 5.260 4.470 -0.000 0.000 0.285 254 S C 0.031 174.651 174.600 0.033 0.000 1.135 254 S CA -0.534 57.809 58.200 0.239 0.000 1.020 254 S CB 0.701 64.149 63.200 0.414 0.000 1.159 254 S HN 0.200 nan 8.310 nan 0.000 0.534 255 A N 0.349 123.156 122.820 -0.022 0.000 2.312 255 A HA 0.646 4.966 4.320 -0.000 0.000 0.328 255 A C -0.850 176.616 177.584 -0.197 0.000 1.158 255 A CA -0.441 51.447 52.037 -0.249 0.000 0.821 255 A CB 0.070 18.982 19.000 -0.147 0.000 1.170 255 A HN 0.923 nan 8.150 nan 0.000 0.490 256 Y N 0.401 120.678 120.300 -0.038 0.000 2.738 256 Y HA 0.502 5.052 4.550 0.000 0.000 0.249 256 Y C 0.807 176.705 175.900 -0.003 0.000 1.153 256 Y CA -0.965 57.153 58.100 0.030 0.000 1.165 256 Y CB -0.815 37.623 38.460 -0.037 0.000 1.235 256 Y HN 0.656 nan 8.280 nan 0.000 0.559 257 G N 1.482 110.225 108.800 -0.095 0.000 2.664 257 G HA2 0.147 4.106 3.960 -0.000 0.000 0.242 257 G HA3 0.147 4.106 3.960 -0.000 0.000 0.242 257 G C -0.445 174.267 174.900 -0.314 0.000 1.225 257 G CA -0.830 44.178 45.100 -0.153 0.000 0.849 257 G HN 0.475 nan 8.290 nan 0.000 0.581 258 R N 0.001 120.202 120.500 -0.499 0.000 2.449 258 R HA 0.413 4.753 4.340 -0.000 0.000 0.296 258 R C 1.405 177.394 176.300 -0.519 0.000 1.047 258 R CA 1.326 56.848 56.100 -0.964 0.000 1.018 258 R CB -0.043 29.915 30.300 -0.570 0.000 0.962 258 R HN 1.168 nan 8.270 nan 0.000 0.428 259 G N 2.292 110.815 108.800 -0.460 0.000 2.254 259 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.225 259 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.225 259 G C 0.218 175.127 174.900 0.015 0.000 1.003 259 G CA 0.167 45.209 45.100 -0.097 0.000 0.622 259 G HN 0.828 nan 8.290 nan 0.000 0.507 260 T N -0.200 114.356 114.554 0.003 0.000 2.802 260 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 260 T C -0.732 174.060 174.700 0.154 0.000 1.053 260 T CA -0.249 61.892 62.100 0.067 0.000 1.058 260 T CB 1.543 70.429 68.868 0.030 0.000 0.988 260 T HN 0.013 nan 8.240 nan 0.000 0.539 261 P HA -0.118 nan 4.420 nan 0.000 0.215 261 P C 1.817 179.201 177.300 0.139 0.000 1.153 261 P CA 1.056 64.309 63.100 0.255 0.000 0.853 261 P CB 0.046 31.985 31.700 0.398 0.000 0.788 262 Q N -1.743 117.877 119.800 -0.300 0.000 2.079 262 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 262 Q C 2.146 178.128 176.000 -0.030 0.000 0.974 262 Q CA 1.299 56.633 55.803 -0.782 0.000 0.840 262 Q CB -0.590 27.447 28.738 -1.168 0.000 0.898 262 Q HN 0.179 nan 8.270 nan 0.000 0.430 263 Y N 0.972 121.320 120.300 0.080 0.000 2.089 263 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 263 Y C 2.323 178.384 175.900 0.269 0.000 1.139 263 Y CA 2.309 60.589 58.100 0.299 0.000 1.123 263 Y CB -0.623 38.011 38.460 0.289 0.000 0.980 263 Y HN 0.075 nan 8.280 nan 0.000 0.493 264 T N 0.109 114.969 114.554 0.510 0.000 2.699 264 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 264 T C 1.329 176.148 174.700 0.198 0.000 1.036 264 T CA 1.850 64.153 62.100 0.338 0.000 1.147 264 T CB -0.855 68.190 68.868 0.295 0.000 0.862 264 T HN 0.731 nan 8.240 nan 0.000 0.446 265 W N 1.433 122.780 121.300 0.078 0.000 2.379 265 W HA -0.031 4.628 4.660 -0.000 0.000 0.307 265 W C 1.910 178.420 176.519 -0.014 0.000 1.200 265 W CA 0.493 57.885 57.345 0.078 0.000 1.297 265 W CB -0.648 28.936 29.460 0.207 0.000 1.140 265 W HN 0.154 nan 8.180 nan 0.000 0.507 266 L N 1.869 123.018 121.223 -0.124 0.000 2.083 266 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 266 L C 2.519 179.070 176.870 -0.531 0.000 1.083 266 L CA 2.328 56.900 54.840 -0.447 0.000 0.752 266 L CB -1.227 40.691 42.059 -0.235 0.000 0.899 266 L HN 0.057 nan 8.230 nan 0.000 0.433 267 K N -0.514 119.603 120.400 -0.473 0.000 2.009 267 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 267 K C 2.213 178.468 176.600 -0.575 0.000 1.049 267 K CA 1.924 57.753 56.287 -0.764 0.000 0.929 267 K CB -0.043 32.083 32.500 -0.623 0.000 0.714 267 K HN 0.145 nan 8.250 nan 0.000 0.440 268 K N 0.705 120.852 120.400 -0.422 0.000 2.057 268 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 268 K C 1.960 178.289 176.600 -0.452 0.000 1.049 268 K CA 1.696 57.771 56.287 -0.353 0.000 0.931 268 K CB -0.134 32.218 32.500 -0.246 0.000 0.714 268 K HN 0.161 nan 8.250 nan 0.000 0.440 269 E N 0.591 120.386 120.200 -0.675 0.000 2.077 269 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 269 E C 1.671 177.927 176.600 -0.573 0.000 0.989 269 E CA 1.188 57.178 56.400 -0.683 0.000 0.800 269 E CB -0.217 28.794 29.700 -1.148 0.000 0.746 269 E HN 0.221 nan 8.360 nan 0.000 0.452 270 L N 0.088 120.893 121.223 -0.696 0.000 2.127 270 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 270 L C 2.537 178.946 176.870 -0.767 0.000 1.089 270 L CA 1.329 55.635 54.840 -0.890 0.000 0.757 270 L CB -0.289 40.976 42.059 -1.324 0.000 0.899 270 L HN 0.113 nan 8.230 nan 0.000 0.434 271 R N -0.008 120.181 120.500 -0.519 0.000 2.237 271 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 271 R C 1.667 177.863 176.300 -0.173 0.000 1.080 271 R CA 0.710 56.670 56.100 -0.233 0.000 0.995 271 R CB -0.024 30.174 30.300 -0.169 0.000 0.875 271 R HN 0.402 nan 8.270 nan 0.000 0.462 272 K N 0.264 120.533 120.400 -0.218 0.000 2.374 272 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 272 K C 0.157 176.699 176.600 -0.097 0.000 1.023 272 K CA 0.082 56.300 56.287 -0.116 0.000 1.103 272 K CB 0.767 33.224 32.500 -0.073 0.000 0.848 272 K HN -0.076 nan 8.250 nan 0.000 0.528 273 V N 2.532 122.306 119.914 -0.233 0.000 2.572 273 V HA 0.036 4.156 4.120 -0.000 0.000 0.291 273 V C 0.127 176.150 176.094 -0.119 0.000 1.039 273 V CA 0.087 62.206 62.300 -0.302 0.000 1.055 273 V CB 0.669 32.213 31.823 -0.466 0.000 0.969 273 V HN 0.122 nan 8.190 nan 0.000 0.482 274 K N 4.777 125.155 120.400 -0.036 0.000 2.507 274 K HA 0.413 4.733 4.320 -0.000 0.000 0.253 274 K C 0.616 177.207 176.600 -0.015 0.000 0.969 274 K CA -0.707 55.572 56.287 -0.013 0.000 0.908 274 K CB 1.348 33.871 32.500 0.038 0.000 1.127 274 K HN 0.405 nan 8.250 nan 0.000 0.437 275 R N 0.420 120.844 120.500 -0.128 0.000 2.280 275 R HA -0.052 4.288 4.340 -0.000 0.000 0.207 275 R C 1.078 177.447 176.300 0.115 0.000 1.043 275 R CA 0.778 56.777 56.100 -0.168 0.000 1.006 275 R CB -0.088 29.770 30.300 -0.736 0.000 0.885 275 R HN 0.506 nan 8.270 nan 0.000 0.467 276 S N -0.013 115.778 115.700 0.152 0.000 2.522 276 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 276 S C 1.668 176.390 174.600 0.204 0.000 0.986 276 S CA 0.488 58.892 58.200 0.341 0.000 0.929 276 S CB 0.308 63.655 63.200 0.245 0.000 0.769 276 S HN 0.402 nan 8.310 nan 0.000 0.529 277 E N 1.682 121.967 120.200 0.142 0.000 2.192 277 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 277 E C -0.171 176.502 176.600 0.122 0.000 0.922 277 E CA 0.826 57.292 56.400 0.110 0.000 0.924 277 E CB 0.589 30.348 29.700 0.099 0.000 0.911 277 E HN 0.509 nan 8.360 nan 0.000 0.478 278 T N 0.135 114.779 114.554 0.149 0.000 2.977 278 T HA 0.335 4.685 4.350 -0.000 0.000 0.346 278 T C -2.114 172.693 174.700 0.178 0.000 1.140 278 T CA -1.911 60.304 62.100 0.192 0.000 1.040 278 T CB 1.597 70.609 68.868 0.240 0.000 1.046 278 T HN -0.059 nan 8.240 nan 0.000 0.494 279 P HA -0.073 nan 4.420 nan 0.000 0.216 279 P C -0.064 177.206 177.300 -0.049 0.000 1.153 279 P CA 0.726 63.873 63.100 0.078 0.000 0.848 279 P CB 0.021 31.692 31.700 -0.047 0.000 0.787 280 W N 0.916 122.354 121.300 0.231 0.000 2.311 280 W HA 0.401 5.061 4.660 -0.000 0.000 0.310 280 W C 0.214 176.809 176.519 0.127 0.000 1.274 280 W CA -0.582 56.894 57.345 0.219 0.000 1.215 280 W CB 0.292 29.925 29.460 0.288 0.000 1.227 280 W HN -0.139 nan 8.180 nan 0.000 0.523 281 L N 6.423 127.809 121.223 0.271 0.000 2.319 281 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 281 L C -0.968 175.910 176.870 0.014 0.000 1.005 281 L CA -0.707 54.188 54.840 0.092 0.000 0.828 281 L CB 0.324 42.374 42.059 -0.015 0.000 1.227 281 L HN 0.340 nan 8.230 nan 0.000 0.415 282 I N 5.163 125.702 120.570 -0.052 0.000 2.530 282 I HA 0.602 4.772 4.170 -0.000 0.000 0.297 282 I C -0.816 175.190 176.117 -0.186 0.000 1.011 282 I CA -1.008 60.186 61.300 -0.177 0.000 1.107 282 I CB 2.204 40.078 38.000 -0.211 0.000 1.285 282 I HN 0.251 nan 8.210 nan 0.000 0.436 283 V N 6.267 126.026 119.914 -0.259 0.000 2.735 283 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 283 V C -0.366 175.643 176.094 -0.141 0.000 1.061 283 V CA -0.584 61.570 62.300 -0.243 0.000 0.913 283 V CB 2.399 33.941 31.823 -0.468 0.000 1.005 283 V HN 0.454 nan 8.190 nan 0.000 0.428 284 L N 5.499 126.681 121.223 -0.068 0.000 2.362 284 L HA 0.855 5.195 4.340 -0.000 0.000 0.271 284 L C -0.484 176.407 176.870 0.034 0.000 1.002 284 L CA -0.549 54.295 54.840 0.008 0.000 0.818 284 L CB 1.930 43.991 42.059 0.004 0.000 1.298 284 L HN 0.803 nan 8.230 nan 0.000 0.420 285 M N -0.954 118.689 119.600 0.071 0.000 2.732 285 M HA 0.352 4.832 4.480 -0.000 0.000 0.272 285 M C -0.586 175.784 176.300 0.117 0.000 1.203 285 M CA -0.716 54.639 55.300 0.093 0.000 0.841 285 M CB 2.317 34.960 32.600 0.072 0.000 1.685 285 M HN 0.482 nan 8.290 nan 0.000 0.492 286 H N 0.967 120.045 119.070 0.013 0.000 2.306 286 H HA 0.344 4.900 4.556 -0.000 0.000 0.307 286 H C 0.219 175.527 175.328 -0.032 0.000 1.061 286 H CA 2.195 58.255 56.048 0.021 0.000 1.359 286 H CB 0.342 30.153 29.762 0.082 0.000 1.407 286 H HN 0.663 nan 8.280 nan 0.000 0.517 287 S N 3.025 118.608 115.700 -0.195 0.000 2.448 287 S HA 0.187 4.657 4.470 -0.000 0.000 0.279 287 S C -2.547 171.976 174.600 -0.129 0.000 1.195 287 S CA -1.592 56.453 58.200 -0.258 0.000 1.051 287 S CB 0.448 63.461 63.200 -0.312 0.000 0.948 287 S HN 0.285 nan 8.310 nan 0.000 0.493 288 P HA 0.058 nan 4.420 nan 0.000 0.267 288 P C 0.664 177.909 177.300 -0.091 0.000 1.205 288 P CA -0.155 62.933 63.100 -0.019 0.000 0.765 288 P CB 0.623 32.336 31.700 0.022 0.000 0.828 289 L N 2.208 123.363 121.223 -0.113 0.000 2.156 289 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 289 L C 0.561 177.030 176.870 -0.669 0.000 1.095 289 L CA 1.426 56.054 54.840 -0.352 0.000 0.770 289 L CB -0.435 41.437 42.059 -0.311 0.000 0.914 289 L HN 0.357 nan 8.230 nan 0.000 0.439 290 Y N 0.535 120.604 120.300 -0.385 0.000 2.328 290 Y HA 0.376 4.926 4.550 0.000 0.000 0.333 290 Y C -0.050 175.811 175.900 -0.065 0.000 0.958 290 Y CA -0.800 57.083 58.100 -0.362 0.000 1.167 290 Y CB 1.146 39.302 38.460 -0.507 0.000 1.151 290 Y HN -0.016 nan 8.280 nan 0.000 0.470 291 N N 0.976 119.764 118.700 0.147 0.000 2.503 291 N HA 0.113 4.853 4.740 -0.000 0.000 0.287 291 N C -0.754 175.046 175.510 0.482 0.000 1.096 291 N CA -0.220 53.011 53.050 0.302 0.000 0.936 291 N CB 1.622 40.236 38.487 0.211 0.000 1.570 291 N HN 0.527 nan 8.380 nan 0.000 0.504 292 S N 1.815 117.775 115.700 0.433 0.000 2.582 292 S HA 0.224 4.694 4.470 -0.000 0.000 0.234 292 S C -0.298 174.324 174.600 0.038 0.000 0.961 292 S CA -0.378 57.967 58.200 0.242 0.000 0.953 292 S CB -0.455 62.754 63.200 0.016 0.000 0.800 292 S HN 0.461 nan 8.310 nan 0.000 0.471 293 Y N 2.069 122.431 120.300 0.103 0.000 2.354 293 Y HA 0.448 4.998 4.550 -0.000 0.000 0.322 293 Y C 1.661 177.591 175.900 0.050 0.000 1.253 293 Y CA -1.136 56.988 58.100 0.041 0.000 1.272 293 Y CB 0.527 39.031 38.460 0.074 0.000 1.255 293 Y HN 0.059 nan 8.280 nan 0.000 0.500 294 N N -0.455 118.330 118.700 0.141 0.000 2.216 294 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 294 N C 0.132 175.769 175.510 0.212 0.000 1.017 294 N CA 0.712 53.809 53.050 0.078 0.000 0.861 294 N CB -0.152 38.333 38.487 -0.004 0.000 0.986 294 N HN 0.624 nan 8.380 nan 0.000 0.428 295 H N 1.257 120.358 119.070 0.051 0.000 2.899 295 H HA -0.044 4.512 4.556 -0.000 0.000 0.303 295 H C 0.057 175.323 175.328 -0.103 0.000 1.042 295 H CA 0.145 56.107 56.048 -0.144 0.000 1.479 295 H CB 0.024 29.645 29.762 -0.234 0.000 1.493 295 H HN 0.306 nan 8.280 nan 0.000 0.534 296 H N 2.417 121.492 119.070 0.009 0.000 2.969 296 H HA -0.247 4.308 4.556 -0.000 0.000 0.269 296 H C -0.341 175.035 175.328 0.081 0.000 1.230 296 H CA 0.707 56.723 56.048 -0.055 0.000 1.123 296 H CB -2.155 27.465 29.762 -0.235 0.000 1.289 296 H HN 0.459 nan 8.280 nan 0.000 0.364 297 F N 1.902 121.904 119.950 0.086 0.000 2.543 297 F HA 0.234 4.761 4.527 -0.000 0.000 0.375 297 F C 1.515 177.335 175.800 0.033 0.000 1.075 297 F CA 0.813 58.854 58.000 0.068 0.000 1.225 297 F CB 0.264 39.298 39.000 0.056 0.000 1.099 297 F HN 0.300 nan 8.300 nan 0.000 0.561 298 M N 3.155 122.281 119.600 -0.791 0.000 2.939 298 M HA -0.310 4.170 4.480 -0.000 0.000 0.202 298 M C 1.050 177.157 176.300 -0.322 0.000 0.592 298 M CA 1.124 56.013 55.300 -0.685 0.000 0.749 298 M CB -1.392 30.710 32.600 -0.830 0.000 2.692 298 M HN 0.745 nan 8.290 nan 0.000 0.382 299 E N -0.046 120.055 120.200 -0.166 0.000 2.152 299 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 299 E C 1.967 178.485 176.600 -0.136 0.000 0.983 299 E CA 1.098 57.455 56.400 -0.072 0.000 0.818 299 E CB 0.001 29.740 29.700 0.066 0.000 0.758 299 E HN 0.749 nan 8.360 nan 0.000 0.467 300 G N 0.932 109.617 108.800 -0.192 0.000 2.776 300 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 300 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 300 G C 1.152 175.863 174.900 -0.316 0.000 1.145 300 G CA -0.008 44.943 45.100 -0.247 0.000 0.791 300 G HN 0.056 nan 8.290 nan 0.000 0.530 301 E N 1.444 121.458 120.200 -0.311 0.000 2.023 301 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 301 E C 2.920 179.347 176.600 -0.288 0.000 1.003 301 E CA 1.261 57.468 56.400 -0.322 0.000 0.809 301 E CB -0.675 28.852 29.700 -0.289 0.000 0.755 301 E HN 0.339 nan 8.360 nan 0.000 0.449 302 A N 1.411 124.100 122.820 -0.218 0.000 1.873 302 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 302 A C 2.306 179.678 177.584 -0.352 0.000 1.193 302 A CA 2.366 54.298 52.037 -0.175 0.000 0.629 302 A CB -0.695 18.294 19.000 -0.018 0.000 0.826 302 A HN 0.328 nan 8.150 nan 0.000 0.447 303 M N -1.155 118.110 119.600 -0.557 0.000 2.159 303 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 303 M C 2.271 178.128 176.300 -0.738 0.000 1.063 303 M CA 1.882 56.570 55.300 -1.019 0.000 1.110 303 M CB -0.165 31.867 32.600 -0.947 0.000 1.374 303 M HN 0.470 nan 8.290 nan 0.000 0.411 304 R N -0.218 119.986 120.500 -0.493 0.000 2.097 304 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 304 R C 2.160 178.211 176.300 -0.416 0.000 1.135 304 R CA 2.520 58.370 56.100 -0.416 0.000 0.934 304 R CB -0.846 29.198 30.300 -0.426 0.000 0.846 304 R HN 0.636 nan 8.270 nan 0.000 0.431 305 T N -1.577 112.753 114.554 -0.373 0.000 2.946 305 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 305 T C 1.731 176.210 174.700 -0.369 0.000 1.104 305 T CA 1.563 63.484 62.100 -0.299 0.000 1.114 305 T CB -0.025 68.713 68.868 -0.215 0.000 0.867 305 T HN 0.207 nan 8.240 nan 0.000 0.513 306 K N -0.994 119.059 120.400 -0.579 0.000 2.244 306 K HA 0.341 4.660 4.320 -0.000 0.000 0.200 306 K C 0.967 176.976 176.600 -0.984 0.000 1.052 306 K CA 0.468 56.292 56.287 -0.772 0.000 0.980 306 K CB 0.260 32.179 32.500 -0.969 0.000 0.838 306 K HN 0.366 nan 8.250 nan 0.000 0.481 307 F N 0.219 119.643 119.950 -0.875 0.000 2.724 307 F HA 0.288 4.815 4.527 -0.000 0.000 0.306 307 F C 1.670 176.699 175.800 -1.285 0.000 1.100 307 F CA -0.499 56.739 58.000 -1.269 0.000 1.255 307 F CB -0.140 38.163 39.000 -1.162 0.000 1.072 307 F HN 0.058 nan 8.300 nan 0.000 0.589 308 E N 1.383 121.204 120.200 -0.631 0.000 2.049 308 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 308 E C 2.397 178.901 176.600 -0.160 0.000 1.007 308 E CA 1.760 57.960 56.400 -0.333 0.000 0.809 308 E CB -0.061 29.579 29.700 -0.099 0.000 0.749 308 E HN 0.241 nan 8.360 nan 0.000 0.450 309 A N 0.519 123.265 122.820 -0.123 0.000 1.948 309 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 309 A C 1.808 179.533 177.584 0.234 0.000 1.177 309 A CA 1.625 53.698 52.037 0.059 0.000 0.636 309 A CB -1.107 17.941 19.000 0.080 0.000 0.815 309 A HN 0.535 nan 8.150 nan 0.000 0.449 310 W N -0.775 120.485 121.300 -0.068 0.000 2.358 310 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 310 W C 2.003 178.688 176.519 0.278 0.000 1.208 310 W CA 0.481 57.873 57.345 0.078 0.000 1.274 310 W CB -1.525 27.908 29.460 -0.044 0.000 1.138 310 W HN 0.365 nan 8.180 nan 0.000 0.515 311 F N -0.105 120.047 119.950 0.336 0.000 2.134 311 F HA -0.161 4.366 4.527 0.000 0.000 0.299 311 F C 2.343 178.237 175.800 0.156 0.000 1.097 311 F CA 0.605 58.726 58.000 0.201 0.000 1.264 311 F CB -1.743 37.340 39.000 0.139 0.000 1.001 311 F HN -0.299 nan 8.300 nan 0.000 0.479 312 V N 0.263 120.371 119.914 0.323 0.000 2.358 312 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 312 V C 2.495 178.659 176.094 0.116 0.000 1.047 312 V CA 1.987 64.397 62.300 0.183 0.000 1.035 312 V CB -0.679 31.229 31.823 0.140 0.000 0.658 312 V HN 0.275 nan 8.190 nan 0.000 0.452 313 K N -0.513 119.953 120.400 0.110 0.000 2.063 313 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 313 K C 1.803 178.270 176.600 -0.221 0.000 1.048 313 K CA 1.961 58.206 56.287 -0.071 0.000 0.928 313 K CB -0.228 32.205 32.500 -0.112 0.000 0.713 313 K HN 0.537 nan 8.250 nan 0.000 0.442 314 Y N 0.681 121.012 120.300 0.051 0.000 2.461 314 Y HA 0.196 4.746 4.550 -0.000 0.000 0.277 314 Y C -0.259 175.641 175.900 0.001 0.000 1.182 314 Y CA 0.048 58.148 58.100 -0.000 0.000 1.276 314 Y CB 0.393 38.839 38.460 -0.023 0.000 1.087 314 Y HN -0.008 nan 8.280 nan 0.000 0.519 315 K N 0.085 120.561 120.400 0.126 0.000 3.150 315 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 315 K C -0.195 176.446 176.600 0.068 0.000 1.028 315 K CA 0.504 56.839 56.287 0.080 0.000 0.753 315 K CB -1.869 30.662 32.500 0.051 0.000 1.288 315 K HN 0.223 nan 8.250 nan 0.000 0.473 316 V N -1.601 118.348 119.914 0.059 0.000 2.740 316 V HA 0.006 4.126 4.120 -0.000 0.000 0.303 316 V C 1.378 177.452 176.094 -0.034 0.000 1.054 316 V CA 0.125 62.406 62.300 -0.033 0.000 1.106 316 V CB 1.294 33.010 31.823 -0.179 0.000 0.957 316 V HN 0.282 nan 8.190 nan 0.000 0.486 317 D N 2.802 123.216 120.400 0.023 0.000 2.085 317 D HA 0.025 4.665 4.640 -0.000 0.000 0.199 317 D C 0.600 176.920 176.300 0.033 0.000 0.981 317 D CA 2.012 56.101 54.000 0.149 0.000 0.834 317 D CB 0.321 41.374 40.800 0.421 0.000 0.992 317 D HN 0.617 nan 8.370 nan 0.000 0.457 318 V N -0.141 119.639 119.914 -0.222 0.000 3.040 318 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 318 V C -0.262 175.387 176.094 -0.741 0.000 1.115 318 V CA -0.943 61.020 62.300 -0.560 0.000 0.998 318 V CB 2.785 33.946 31.823 -1.103 0.000 1.042 318 V HN -0.208 nan 8.190 nan 0.000 0.433 319 V N 2.229 121.641 119.914 -0.837 0.000 2.462 319 V HA 0.478 4.598 4.120 -0.000 0.000 0.288 319 V C -1.137 174.659 176.094 -0.496 0.000 1.020 319 V CA -0.182 61.762 62.300 -0.593 0.000 0.857 319 V CB 1.213 32.772 31.823 -0.440 0.000 1.013 319 V HN 0.682 nan 8.190 nan 0.000 0.431 320 F N 3.210 123.049 119.950 -0.185 0.000 2.394 320 F HA 0.840 5.367 4.527 -0.000 0.000 0.340 320 F C 0.673 176.437 175.800 -0.060 0.000 1.105 320 F CA -0.103 57.821 58.000 -0.126 0.000 1.124 320 F CB 1.594 40.493 39.000 -0.168 0.000 1.145 320 F HN 0.581 nan 8.300 nan 0.000 0.505 321 A N 1.172 124.093 122.820 0.169 0.000 2.552 321 A HA 0.945 5.265 4.320 -0.000 0.000 0.288 321 A C -0.390 177.225 177.584 0.051 0.000 1.193 321 A CA -0.072 52.012 52.037 0.079 0.000 0.713 321 A CB 1.234 20.264 19.000 0.050 0.000 1.305 321 A HN 0.907 nan 8.150 nan 0.000 0.424 322 G N -2.440 106.327 108.800 -0.055 0.000 3.265 322 G HA2 0.503 4.463 3.960 -0.000 0.000 0.171 322 G HA3 0.503 4.463 3.960 -0.000 0.000 0.171 322 G C 0.288 175.090 174.900 -0.164 0.000 1.110 322 G CA 1.313 46.385 45.100 -0.047 0.000 0.855 322 G HN 1.950 nan 8.290 nan 0.000 0.658 323 H N -2.203 116.631 119.070 -0.393 0.000 4.844 323 H HA -0.222 4.334 4.556 -0.000 0.000 0.071 323 H C 0.532 175.723 175.328 -0.228 0.000 0.589 323 H CA 1.706 57.513 56.048 -0.402 0.000 1.006 323 H CB -1.227 28.132 29.762 -0.672 0.000 0.443 323 H HN 0.445 nan 8.280 nan 0.000 0.779 324 V N 2.558 122.393 119.914 -0.130 0.000 2.461 324 V HA 0.163 4.283 4.120 -0.000 0.000 0.275 324 V C 0.525 176.580 176.094 -0.065 0.000 1.047 324 V CA 0.299 62.496 62.300 -0.172 0.000 0.955 324 V CB 0.915 32.630 31.823 -0.181 0.000 0.988 324 V HN 0.473 nan 8.190 nan 0.000 0.471 325 H N 4.324 123.390 119.070 -0.006 0.000 2.998 325 H HA 0.589 5.145 4.556 -0.000 0.000 0.241 325 H C 0.456 175.747 175.328 -0.062 0.000 1.852 325 H CA 0.317 56.384 56.048 0.033 0.000 1.419 325 H CB 0.222 30.037 29.762 0.089 0.000 1.793 325 H HN 0.857 nan 8.280 nan 0.000 0.553 326 A N 1.330 124.155 122.820 0.009 0.000 2.428 326 A HA 0.346 4.666 4.320 -0.000 0.000 0.304 326 A C -2.305 175.321 177.584 0.070 0.000 1.085 326 A CA -0.799 51.214 52.037 -0.041 0.000 0.605 326 A CB 0.848 19.597 19.000 -0.419 0.000 1.393 326 A HN 0.327 nan 8.150 nan 0.000 0.541 327 Y N 0.624 120.897 120.300 -0.045 0.000 2.509 327 Y HA 0.758 5.308 4.550 -0.000 0.000 0.341 327 Y C -0.321 175.585 175.900 0.010 0.000 1.038 327 Y CA -0.365 57.649 58.100 -0.143 0.000 1.089 327 Y CB 1.835 39.910 38.460 -0.641 0.000 1.241 327 Y HN 1.021 nan 8.280 nan 0.000 0.468 328 E N 4.292 124.062 120.200 -0.716 0.000 2.400 328 E HA 0.376 4.725 4.350 -0.000 0.000 0.285 328 E C -2.126 174.137 176.600 -0.562 0.000 1.005 328 E CA -0.849 55.274 56.400 -0.461 0.000 0.816 328 E CB 1.412 31.143 29.700 0.051 0.000 1.220 328 E HN 0.780 nan 8.360 nan 0.000 0.426 329 R N 2.520 122.814 120.500 -0.343 0.000 2.574 329 R HA 0.504 4.844 4.340 -0.000 0.000 0.288 329 R C -0.952 175.333 176.300 -0.026 0.000 1.004 329 R CA -0.234 55.759 56.100 -0.178 0.000 0.895 329 R CB 1.711 31.927 30.300 -0.140 0.000 1.191 329 R HN 0.695 nan 8.270 nan 0.000 0.444 330 S N 2.137 117.849 115.700 0.019 0.000 2.718 330 S HA 0.502 4.972 4.470 -0.000 0.000 0.292 330 S C -0.336 174.269 174.600 0.009 0.000 1.125 330 S CA -0.822 57.413 58.200 0.058 0.000 1.013 330 S CB 1.429 64.698 63.200 0.114 0.000 1.192 330 S HN 0.574 nan 8.310 nan 0.000 0.535 331 E N 0.428 120.634 120.200 0.009 0.000 2.250 331 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 331 E C -0.554 176.018 176.600 -0.047 0.000 1.033 331 E CA -0.618 55.769 56.400 -0.023 0.000 0.888 331 E CB 0.827 30.526 29.700 -0.002 0.000 1.151 331 E HN 0.508 nan 8.360 nan 0.000 0.412 332 R N 0.700 121.165 120.500 -0.059 0.000 2.402 332 R HA 0.233 4.573 4.340 -0.000 0.000 0.331 332 R C -0.394 175.880 176.300 -0.045 0.000 1.040 332 R CA 0.024 56.090 56.100 -0.055 0.000 0.980 332 R CB 0.142 30.412 30.300 -0.050 0.000 0.967 332 R HN 0.097 nan 8.270 nan 0.000 0.440 333 V N 1.707 121.578 119.914 -0.072 0.000 3.040 333 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 333 V C -0.487 175.565 176.094 -0.071 0.000 1.115 333 V CA -0.561 61.674 62.300 -0.109 0.000 0.998 333 V CB 2.493 34.172 31.823 -0.241 0.000 1.042 333 V HN 0.882 nan 8.190 nan 0.000 0.433 334 S N 2.149 117.846 115.700 -0.005 0.000 2.618 334 S HA 0.671 5.141 4.470 -0.000 0.000 0.277 334 S C -1.002 173.652 174.600 0.090 0.000 1.138 334 S CA -0.561 57.688 58.200 0.081 0.000 0.844 334 S CB 2.169 65.416 63.200 0.077 0.000 1.127 334 S HN 0.794 nan 8.310 nan 0.000 0.474 335 N N 1.256 120.019 118.700 0.105 0.000 2.679 335 N HA 0.216 4.956 4.740 -0.000 0.000 0.240 335 N C -0.402 175.130 175.510 0.037 0.000 1.537 335 N CA -0.310 52.776 53.050 0.060 0.000 0.793 335 N CB 0.001 38.512 38.487 0.040 0.000 1.391 335 N HN 0.801 nan 8.380 nan 0.000 0.524 336 I N -2.030 118.569 120.570 0.048 0.000 3.736 336 I HA 0.581 4.751 4.170 -0.000 0.000 0.338 336 I C 0.547 176.694 176.117 0.051 0.000 1.558 336 I CA -0.397 60.927 61.300 0.040 0.000 1.147 336 I CB 0.665 38.688 38.000 0.039 0.000 1.275 336 I HN 0.116 nan 8.210 nan 0.000 0.454 337 A N 0.149 123.011 122.820 0.070 0.000 2.382 337 A HA 0.207 4.527 4.320 -0.000 0.000 0.228 337 A C 0.519 178.164 177.584 0.101 0.000 1.217 337 A CA -0.209 51.869 52.037 0.068 0.000 0.923 337 A CB -0.109 18.925 19.000 0.056 0.000 0.979 337 A HN 0.516 nan 8.150 nan 0.000 0.515 338 Y N 1.897 122.183 120.300 -0.024 0.000 2.610 338 Y HA 0.237 4.787 4.550 -0.000 0.000 0.332 338 Y C 0.574 176.457 175.900 -0.029 0.000 1.201 338 Y CA 0.557 58.639 58.100 -0.028 0.000 1.465 338 Y CB 0.557 38.992 38.460 -0.041 0.000 1.283 338 Y HN 0.106 nan 8.280 nan 0.000 0.563 339 K N 7.727 127.755 120.400 -0.621 0.000 3.054 339 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 339 K C -0.024 176.152 176.600 -0.707 0.000 1.126 339 K CA 0.040 56.023 56.287 -0.506 0.000 1.023 339 K CB 0.529 32.887 32.500 -0.237 0.000 0.722 339 K HN 0.719 nan 8.250 nan 0.000 0.441 340 I N -1.055 118.603 120.570 -1.520 0.000 4.639 340 I HA -0.430 3.740 4.170 -0.000 0.000 0.047 340 I C 1.766 177.651 176.117 -0.386 0.000 0.623 340 I CA 2.871 63.638 61.300 -0.889 0.000 0.827 340 I CB -2.319 35.484 38.000 -0.329 0.000 0.758 340 I HN 0.402 nan 8.210 nan 0.000 0.158 341 T N -1.158 113.238 114.554 -0.264 0.000 3.022 341 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 341 T C 0.972 175.632 174.700 -0.067 0.000 1.060 341 T CA 0.707 62.745 62.100 -0.103 0.000 1.013 341 T CB -0.139 68.682 68.868 -0.078 0.000 0.982 341 T HN 0.547 nan 8.240 nan 0.000 0.508 342 D N 1.870 122.204 120.400 -0.111 0.000 2.363 342 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 342 D C 1.784 178.105 176.300 0.034 0.000 1.020 342 D CA 0.564 54.540 54.000 -0.039 0.000 0.892 342 D CB -1.045 39.722 40.800 -0.054 0.000 0.900 342 D HN 0.524 nan 8.370 nan 0.000 0.531 343 G N 0.651 109.512 108.800 0.103 0.000 2.216 343 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.269 343 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.269 343 G C 0.486 175.478 174.900 0.154 0.000 0.981 343 G CA 0.526 45.717 45.100 0.152 0.000 0.658 343 G HN 0.489 nan 8.290 nan 0.000 0.539 344 L N 1.155 122.485 121.223 0.179 0.000 2.437 344 L HA 0.294 4.634 4.340 -0.000 0.000 0.243 344 L C 1.340 178.313 176.870 0.171 0.000 1.346 344 L CA -0.010 54.914 54.840 0.140 0.000 1.233 344 L CB -0.204 41.917 42.059 0.103 0.000 1.436 344 L HN 0.536 nan 8.230 nan 0.000 0.416 345 C N -2.057 117.291 119.300 0.081 0.000 2.808 345 C HA 0.535 4.995 4.460 -0.000 0.000 0.261 345 C C 0.397 175.351 174.990 -0.060 0.000 1.574 345 C CA -0.504 58.466 59.018 -0.079 0.000 1.611 345 C CB -0.804 26.740 27.740 -0.326 0.000 2.726 345 C HN 0.478 nan 8.230 nan 0.000 0.528 346 T N 2.860 117.414 114.554 0.000 0.000 2.937 346 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 346 T C -2.873 171.855 174.700 0.047 0.000 0.991 346 T CA -0.442 61.673 62.100 0.025 0.000 0.990 346 T CB 1.763 70.654 68.868 0.039 0.000 0.991 346 T HN 0.142 nan 8.240 nan 0.000 0.440 347 P HA 0.173 nan 4.420 nan 0.000 0.261 347 P C -0.868 176.479 177.300 0.078 0.000 1.173 347 P CA -0.127 63.026 63.100 0.088 0.000 0.760 347 P CB 0.486 32.267 31.700 0.136 0.000 0.783 348 V N 3.812 123.756 119.914 0.051 0.000 2.823 348 V HA 0.278 4.398 4.120 -0.000 0.000 0.312 348 V C 0.229 176.336 176.094 0.022 0.000 1.072 348 V CA -1.017 61.306 62.300 0.038 0.000 0.937 348 V CB 2.200 34.044 31.823 0.034 0.000 1.013 348 V HN 0.424 nan 8.190 nan 0.000 0.430 349 K N 3.025 123.436 120.400 0.018 0.000 2.401 349 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 349 K C -0.894 175.708 176.600 0.004 0.000 1.018 349 K CA 0.212 56.503 56.287 0.006 0.000 0.981 349 K CB 0.395 32.898 32.500 0.004 0.000 0.933 349 K HN 0.701 nan 8.250 nan 0.000 0.477 350 D N 3.013 123.413 120.400 0.000 0.000 2.890 350 D HA 0.076 4.716 4.640 -0.000 0.000 0.233 350 D C -0.262 176.037 176.300 -0.001 0.000 1.306 350 D CA -0.339 53.664 54.000 0.005 0.000 0.929 350 D CB 1.582 42.394 40.800 0.019 0.000 1.512 350 D HN 0.497 nan 8.370 nan 0.000 0.568 351 Q N 1.474 121.270 119.800 -0.006 0.000 2.365 351 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 351 Q C 0.712 176.709 176.000 -0.004 0.000 0.929 351 Q CA 0.213 56.011 55.803 -0.009 0.000 0.948 351 Q CB 0.616 29.343 28.738 -0.017 0.000 1.043 351 Q HN 0.268 nan 8.270 nan 0.000 0.505 352 S N -0.167 115.535 115.700 0.004 0.000 2.502 352 S HA 0.233 4.703 4.470 -0.000 0.000 0.215 352 S C 0.697 175.316 174.600 0.031 0.000 1.009 352 S CA -0.104 58.103 58.200 0.012 0.000 0.908 352 S CB 0.489 63.695 63.200 0.009 0.000 0.801 352 S HN 0.367 nan 8.310 nan 0.000 0.505 353 A N 3.387 126.225 122.820 0.030 0.000 2.322 353 A HA 0.576 4.896 4.320 -0.000 0.000 0.269 353 A C -2.399 175.170 177.584 -0.026 0.000 1.094 353 A CA -1.454 50.608 52.037 0.042 0.000 0.807 353 A CB 0.039 19.081 19.000 0.071 0.000 1.047 353 A HN 0.144 nan 8.150 nan 0.000 0.487 354 P HA 0.272 nan 4.420 nan 0.000 0.276 354 P C -0.654 176.424 177.300 -0.370 0.000 1.261 354 P CA -0.256 62.690 63.100 -0.256 0.000 0.800 354 P CB 0.817 32.250 31.700 -0.445 0.000 1.066 355 V N 1.854 121.595 119.914 -0.288 0.000 2.465 355 V HA 0.130 4.250 4.120 -0.000 0.000 0.279 355 V C -0.247 175.620 176.094 -0.379 0.000 1.045 355 V CA -0.140 62.027 62.300 -0.222 0.000 0.938 355 V CB -0.307 31.474 31.823 -0.068 0.000 0.986 355 V HN 0.352 nan 8.190 nan 0.000 0.467 356 Y N 5.373 125.593 120.300 -0.134 0.000 2.404 356 Y HA 0.573 5.123 4.550 -0.000 0.000 0.344 356 Y C 0.295 176.126 175.900 -0.115 0.000 0.970 356 Y CA -0.345 57.689 58.100 -0.111 0.000 1.180 356 Y CB 0.848 39.319 38.460 0.019 0.000 1.138 356 Y HN 0.426 nan 8.280 nan 0.000 0.510 357 I N 2.660 123.186 120.570 -0.073 0.000 2.493 357 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 357 I C -0.156 176.012 176.117 0.084 0.000 0.998 357 I CA -0.764 60.511 61.300 -0.041 0.000 1.137 357 I CB 2.266 40.195 38.000 -0.118 0.000 1.310 357 I HN 0.532 nan 8.210 nan 0.000 0.445 358 T N 5.819 120.422 114.554 0.082 0.000 2.847 358 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 358 T C -0.289 174.540 174.700 0.214 0.000 0.998 358 T CA -0.625 61.549 62.100 0.124 0.000 0.967 358 T CB 0.675 69.583 68.868 0.066 0.000 0.954 358 T HN 0.428 nan 8.240 nan 0.000 0.441 359 I N 1.962 122.676 120.570 0.241 0.000 3.137 359 I HA 0.451 4.620 4.170 -0.000 0.000 0.343 359 I C 0.800 177.038 176.117 0.202 0.000 1.394 359 I CA -0.808 60.662 61.300 0.283 0.000 0.952 359 I CB -0.289 37.879 38.000 0.281 0.000 1.921 359 I HN 0.809 nan 8.210 nan 0.000 0.530 360 G N 2.363 111.276 108.800 0.188 0.000 3.424 360 G HA2 0.055 4.015 3.960 -0.000 0.000 0.263 360 G HA3 0.055 4.015 3.960 -0.000 0.000 0.263 360 G C 0.282 175.353 174.900 0.284 0.000 1.310 360 G CA -0.037 45.195 45.100 0.220 0.000 1.089 360 G HN 0.636 nan 8.290 nan 0.000 0.534 361 D N -0.797 119.781 120.400 0.295 0.000 2.559 361 D HA 0.249 4.889 4.640 -0.000 0.000 0.234 361 D C 1.613 178.162 176.300 0.414 0.000 1.226 361 D CA 0.007 54.235 54.000 0.380 0.000 0.830 361 D CB 0.396 41.442 40.800 0.411 0.000 1.028 361 D HN 0.084 nan 8.370 nan 0.000 0.492 362 A N 0.074 123.053 122.820 0.265 0.000 2.168 362 A HA 0.460 4.780 4.320 -0.000 0.000 0.215 362 A C 1.832 179.447 177.584 0.053 0.000 1.152 362 A CA 1.178 53.335 52.037 0.199 0.000 0.716 362 A CB -0.145 18.973 19.000 0.197 0.000 0.794 362 A HN 0.544 nan 8.150 nan 0.000 0.465 363 G N -1.000 107.770 108.800 -0.050 0.000 3.768 363 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 363 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 363 G C 0.420 175.058 174.900 -0.436 0.000 1.058 363 G CA 0.472 45.299 45.100 -0.454 0.000 0.890 363 G HN 1.033 nan 8.290 nan 0.000 0.393 364 N N 0.553 119.040 118.700 -0.354 0.000 1.147 364 N HA -0.362 4.378 4.740 -0.000 0.000 0.110 364 N C 0.951 176.138 175.510 -0.537 0.000 0.748 364 N CA 2.206 54.823 53.050 -0.721 0.000 0.836 364 N CB -1.487 36.271 38.487 -1.214 0.000 1.055 364 N HN 1.228 nan 8.380 nan 0.000 0.639 365 Y N -0.508 119.454 120.300 -0.564 0.000 2.676 365 Y HA 0.601 5.151 4.550 -0.000 0.000 0.331 365 Y C 1.603 177.412 175.900 -0.152 0.000 1.128 365 Y CA -0.551 57.371 58.100 -0.298 0.000 1.360 365 Y CB -0.629 37.676 38.460 -0.258 0.000 1.176 365 Y HN 0.966 nan 8.280 nan 0.000 0.518 366 G N 0.018 108.631 108.800 -0.312 0.000 2.204 366 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 366 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 366 G C -0.726 174.203 174.900 0.048 0.000 1.062 366 G CA 0.016 45.029 45.100 -0.146 0.000 0.798 366 G HN 0.407 nan 8.290 nan 0.000 0.496 367 V N 1.208 121.089 119.914 -0.055 0.000 2.709 367 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 367 V C 0.090 176.258 176.094 0.123 0.000 1.062 367 V CA -1.135 61.176 62.300 0.018 0.000 0.901 367 V CB 2.078 33.782 31.823 -0.199 0.000 1.003 367 V HN 0.257 nan 8.190 nan 0.000 0.425 368 I N 2.458 123.036 120.570 0.013 0.000 2.562 368 I HA 0.451 4.620 4.170 -0.000 0.000 0.301 368 I C -0.493 175.628 176.117 0.007 0.000 1.003 368 I CA -0.448 60.792 61.300 -0.101 0.000 1.127 368 I CB 2.175 39.954 38.000 -0.369 0.000 1.304 368 I HN 0.580 nan 8.210 nan 0.000 0.446 369 D N 3.664 124.093 120.400 0.047 0.000 2.380 369 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 369 D C 0.904 177.293 176.300 0.148 0.000 1.154 369 D CA 0.107 54.149 54.000 0.070 0.000 0.859 369 D CB 1.387 42.222 40.800 0.059 0.000 1.045 369 D HN 0.537 nan 8.370 nan 0.000 0.495 370 S N 1.902 117.670 115.700 0.113 0.000 2.527 370 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 370 S C 0.832 175.484 174.600 0.086 0.000 1.059 370 S CA -0.336 57.939 58.200 0.125 0.000 0.919 370 S CB 0.278 63.499 63.200 0.036 0.000 0.805 370 S HN 0.177 nan 8.310 nan 0.000 0.500 371 N N 2.986 121.716 118.700 0.050 0.000 2.492 371 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 371 N C -0.316 175.167 175.510 -0.044 0.000 1.202 371 N CA 0.522 53.561 53.050 -0.018 0.000 0.926 371 N CB 0.497 38.964 38.487 -0.034 0.000 1.078 371 N HN 0.610 nan 8.380 nan 0.000 0.454 372 M N 0.104 119.597 119.600 -0.178 0.000 2.593 372 M HA 0.510 4.990 4.480 -0.000 0.000 0.290 372 M C -0.555 175.578 176.300 -0.277 0.000 1.244 372 M CA -1.112 53.992 55.300 -0.327 0.000 0.857 372 M CB 1.686 33.931 32.600 -0.592 0.000 1.738 372 M HN -0.013 nan 8.290 nan 0.000 0.461 373 I N 2.427 122.806 120.570 -0.319 0.000 2.742 373 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 373 I C -0.109 175.853 176.117 -0.259 0.000 1.186 373 I CA 0.758 61.863 61.300 -0.325 0.000 1.417 373 I CB -0.335 37.428 38.000 -0.395 0.000 1.377 373 I HN 0.718 nan 8.210 nan 0.000 0.556 374 Q N 8.173 127.848 119.800 -0.209 0.000 2.316 374 Q HA 0.543 4.883 4.340 -0.000 0.000 0.264 374 Q C -2.056 173.858 176.000 -0.144 0.000 0.987 374 Q CA -1.232 54.469 55.803 -0.170 0.000 0.852 374 Q CB 1.477 30.130 28.738 -0.141 0.000 1.287 374 Q HN 0.460 nan 8.270 nan 0.000 0.448 375 P HA 0.175 nan 4.420 nan 0.000 0.282 375 P C -1.115 176.076 177.300 -0.182 0.000 1.259 375 P CA -0.780 62.233 63.100 -0.145 0.000 0.826 375 P CB 0.888 32.520 31.700 -0.113 0.000 1.064 376 Q N 2.527 122.208 119.800 -0.198 0.000 2.362 376 Q HA 0.019 4.359 4.340 -0.000 0.000 0.305 376 Q C -1.664 174.178 176.000 -0.264 0.000 1.120 376 Q CA -0.946 54.711 55.803 -0.242 0.000 1.011 376 Q CB -0.007 28.600 28.738 -0.218 0.000 1.048 376 Q HN 0.256 nan 8.270 nan 0.000 0.386 377 P HA -0.037 nan 4.420 nan 0.000 0.272 377 P C -0.381 176.650 177.300 -0.448 0.000 1.240 377 P CA 0.011 62.843 63.100 -0.446 0.000 0.791 377 P CB 0.755 32.000 31.700 -0.757 0.000 0.978 378 E N 1.016 121.049 120.200 -0.279 0.000 2.097 378 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 378 E C 1.873 178.413 176.600 -0.100 0.000 1.000 378 E CA 1.957 58.277 56.400 -0.134 0.000 0.804 378 E CB -1.482 28.203 29.700 -0.024 0.000 0.740 378 E HN 0.660 nan 8.360 nan 0.000 0.454 379 Y N 0.007 120.304 120.300 -0.005 0.000 2.421 379 Y HA 0.151 4.701 4.550 -0.000 0.000 0.292 379 Y C 0.974 176.858 175.900 -0.027 0.000 1.136 379 Y CA 0.375 58.459 58.100 -0.027 0.000 1.255 379 Y CB -0.457 37.995 38.460 -0.013 0.000 0.991 379 Y HN -0.125 nan 8.280 nan 0.000 0.552 380 S N 0.584 116.161 115.700 -0.205 0.000 2.474 380 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 380 S C 1.050 175.615 174.600 -0.059 0.000 1.227 380 S CA -0.058 58.085 58.200 -0.095 0.000 1.050 380 S CB 0.896 63.947 63.200 -0.247 0.000 0.939 380 S HN 0.575 nan 8.310 nan 0.000 0.490 381 A N 4.711 127.537 122.820 0.011 0.000 2.044 381 A HA 0.458 4.778 4.320 -0.000 0.000 0.213 381 A C 0.197 177.862 177.584 0.134 0.000 1.169 381 A CA 0.180 52.247 52.037 0.050 0.000 0.724 381 A CB 0.057 19.093 19.000 0.060 0.000 0.840 381 A HN 0.889 nan 8.150 nan 0.000 0.463 382 F N -0.486 119.410 119.950 -0.089 0.000 2.669 382 F HA 0.555 5.082 4.527 -0.000 0.000 0.315 382 F C -1.591 174.104 175.800 -0.176 0.000 1.109 382 F CA -1.002 56.949 58.000 -0.082 0.000 1.028 382 F CB 1.015 40.006 39.000 -0.016 0.000 1.287 382 F HN 0.180 nan 8.300 nan 0.000 0.452 383 R N 3.617 123.758 120.500 -0.599 0.000 2.626 383 R HA 0.737 5.077 4.340 -0.000 0.000 0.274 383 R C -1.836 174.237 176.300 -0.378 0.000 1.031 383 R CA -1.066 54.837 56.100 -0.329 0.000 0.898 383 R CB 2.369 32.548 30.300 -0.203 0.000 1.222 383 R HN 0.667 nan 8.270 nan 0.000 0.455 384 E N 1.398 121.594 120.200 -0.006 0.000 2.354 384 E HA 0.501 4.851 4.350 -0.000 0.000 0.283 384 E C -1.413 175.366 176.600 0.298 0.000 0.938 384 E CA -0.916 55.554 56.400 0.116 0.000 0.777 384 E CB 2.128 31.989 29.700 0.268 0.000 1.222 384 E HN 0.780 nan 8.360 nan 0.000 0.423 385 A N 2.882 125.854 122.820 0.254 0.000 3.078 385 A HA 0.480 4.800 4.320 -0.000 0.000 0.279 385 A C -0.645 177.014 177.584 0.125 0.000 1.594 385 A CA -0.117 52.044 52.037 0.207 0.000 1.301 385 A CB -0.035 19.064 19.000 0.166 0.000 1.162 385 A HN 0.303 nan 8.150 nan 0.000 0.585 386 S N -0.141 115.720 115.700 0.267 0.000 2.599 386 S HA 0.747 5.217 4.470 -0.000 0.000 0.287 386 S C -0.771 173.954 174.600 0.208 0.000 1.105 386 S CA -0.426 57.884 58.200 0.183 0.000 0.899 386 S CB 0.782 64.179 63.200 0.328 0.000 1.100 386 S HN 0.393 nan 8.310 nan 0.000 0.482 387 F N 1.596 121.647 119.950 0.169 0.000 2.399 387 F HA 0.694 5.221 4.527 -0.000 0.000 0.342 387 F C 1.202 177.036 175.800 0.057 0.000 1.106 387 F CA 0.240 58.314 58.000 0.124 0.000 1.196 387 F CB 1.016 40.042 39.000 0.043 0.000 1.163 387 F HN 0.746 nan 8.300 nan 0.000 0.547 388 G N 1.113 110.097 108.800 0.306 0.000 2.340 388 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 388 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 388 G C -2.064 172.963 174.900 0.212 0.000 1.291 388 G CA -0.768 44.373 45.100 0.067 0.000 0.841 388 G HN 0.912 nan 8.290 nan 0.000 0.500 389 H N -2.399 116.685 119.070 0.023 0.000 2.960 389 H HA 0.860 5.416 4.556 -0.000 0.000 0.338 389 H C 0.079 175.447 175.328 0.067 0.000 1.261 389 H CA -0.560 55.525 56.048 0.060 0.000 1.136 389 H CB 1.646 31.410 29.762 0.003 0.000 1.875 389 H HN 1.135 nan 8.280 nan 0.000 0.550 390 G N 0.108 108.917 108.800 0.014 0.000 2.714 390 G HA2 0.595 4.555 3.960 -0.000 0.000 0.292 390 G HA3 0.595 4.555 3.960 -0.000 0.000 0.292 390 G C -1.351 173.511 174.900 -0.062 0.000 1.308 390 G CA -1.202 43.823 45.100 -0.126 0.000 0.964 390 G HN 0.506 nan 8.290 nan 0.000 0.484 391 M N 0.630 120.088 119.600 -0.237 0.000 2.271 391 M HA 0.322 4.802 4.480 -0.000 0.000 0.285 391 M C -2.057 174.218 176.300 -0.041 0.000 1.059 391 M CA -0.449 54.814 55.300 -0.061 0.000 0.940 391 M CB 2.378 34.923 32.600 -0.092 0.000 1.636 391 M HN 0.511 nan 8.290 nan 0.000 0.460 392 F N 3.397 123.342 119.950 -0.008 0.000 2.366 392 F HA 0.376 4.903 4.527 0.000 0.000 0.366 392 F C -0.334 175.463 175.800 -0.004 0.000 1.096 392 F CA -0.552 57.468 58.000 0.034 0.000 1.060 392 F CB 0.452 39.506 39.000 0.089 0.000 1.282 392 F HN 0.460 nan 8.300 nan 0.000 0.450 393 D N 6.993 127.192 120.400 -0.335 0.000 2.428 393 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 393 D C -0.008 176.069 176.300 -0.371 0.000 1.123 393 D CA -0.075 53.768 54.000 -0.261 0.000 0.869 393 D CB 0.506 41.184 40.800 -0.203 0.000 1.032 393 D HN 0.457 nan 8.370 nan 0.000 0.506 394 I N 4.077 124.495 120.570 -0.253 0.000 2.529 394 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 394 I C 1.653 177.761 176.117 -0.015 0.000 1.082 394 I CA -0.185 60.961 61.300 -0.258 0.000 1.406 394 I CB 1.062 38.969 38.000 -0.155 0.000 1.405 394 I HN 0.237 nan 8.210 nan 0.000 0.548 395 K N 4.083 124.556 120.400 0.123 0.000 2.309 395 K HA 0.298 4.618 4.320 -0.000 0.000 0.210 395 K C 0.222 176.966 176.600 0.240 0.000 1.114 395 K CA 0.552 56.967 56.287 0.212 0.000 0.912 395 K CB 0.241 32.946 32.500 0.342 0.000 1.198 395 K HN 0.582 nan 8.250 nan 0.000 0.471 396 N N 0.219 119.134 118.700 0.358 0.000 3.379 396 N HA 0.164 4.904 4.740 -0.000 0.000 0.350 396 N C 0.740 176.509 175.510 0.432 0.000 1.553 396 N CA -0.367 52.855 53.050 0.287 0.000 0.712 396 N CB 0.768 39.385 38.487 0.217 0.000 1.880 396 N HN -0.033 nan 8.380 nan 0.000 0.648 397 R N -0.657 119.961 120.500 0.197 0.000 2.299 397 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 397 R C 0.948 177.308 176.300 0.101 0.000 0.971 397 R CA 1.289 57.412 56.100 0.037 0.000 1.030 397 R CB -0.408 29.619 30.300 -0.455 0.000 0.932 397 R HN 0.597 nan 8.270 nan 0.000 0.477 398 T N -3.351 111.382 114.554 0.299 0.000 2.999 398 T HA 0.178 4.528 4.350 -0.000 0.000 0.247 398 T C 0.573 175.620 174.700 0.579 0.000 1.012 398 T CA -0.155 62.145 62.100 0.334 0.000 1.048 398 T CB -0.046 68.892 68.868 0.117 0.000 1.020 398 T HN 0.200 nan 8.240 nan 0.000 0.478 399 H N 0.875 120.337 119.070 0.652 0.000 2.524 399 H HA 0.759 5.315 4.556 -0.000 0.000 0.353 399 H C -1.038 174.708 175.328 0.696 0.000 1.136 399 H CA -0.822 55.712 56.048 0.810 0.000 1.193 399 H CB 2.139 32.274 29.762 0.622 0.000 1.558 399 H HN 0.458 nan 8.280 nan 0.000 0.515 400 A N 2.517 125.681 122.820 0.573 0.000 2.517 400 A HA 0.247 4.567 4.320 -0.000 0.000 0.297 400 A C -1.642 175.758 177.584 -0.307 0.000 1.050 400 A CA -0.640 51.251 52.037 -0.244 0.000 0.694 400 A CB 1.591 19.831 19.000 -1.268 0.000 1.277 400 A HN 0.875 nan 8.150 nan 0.000 0.400 401 H N 2.525 121.128 119.070 -0.778 0.000 2.511 401 H HA 0.605 5.161 4.556 -0.000 0.000 0.328 401 H C -1.821 173.191 175.328 -0.527 0.000 1.044 401 H CA -0.476 55.002 56.048 -0.950 0.000 1.212 401 H CB 0.999 29.858 29.762 -1.507 0.000 1.428 401 H HN 0.608 nan 8.280 nan 0.000 0.483 402 F N 3.949 123.486 119.950 -0.688 0.000 2.422 402 F HA 0.423 4.950 4.527 -0.000 0.000 0.333 402 F C -0.921 174.552 175.800 -0.546 0.000 1.095 402 F CA -0.209 57.535 58.000 -0.427 0.000 1.038 402 F CB 1.378 40.413 39.000 0.058 0.000 1.156 402 F HN 0.446 nan 8.300 nan 0.000 0.483 403 S N 3.812 118.686 115.700 -1.377 0.000 2.595 403 S HA 0.494 4.964 4.470 -0.000 0.000 0.281 403 S C -2.096 171.936 174.600 -0.947 0.000 1.117 403 S CA -0.704 56.952 58.200 -0.906 0.000 0.873 403 S CB 1.764 64.603 63.200 -0.602 0.000 1.108 403 S HN 0.776 nan 8.310 nan 0.000 0.477 404 W N 3.170 124.044 121.300 -0.710 0.000 2.715 404 W HA 0.514 5.174 4.660 -0.000 0.000 0.331 404 W C -1.360 174.882 176.519 -0.462 0.000 1.031 404 W CA -0.625 56.332 57.345 -0.648 0.000 1.237 404 W CB 0.986 30.007 29.460 -0.731 0.000 1.378 404 W HN 0.780 nan 8.180 nan 0.000 0.454 405 N N 5.922 124.111 118.700 -0.853 0.000 2.424 405 N HA 0.394 5.134 4.740 -0.000 0.000 0.271 405 N C -0.417 174.564 175.510 -0.881 0.000 0.985 405 N CA -0.351 52.275 53.050 -0.706 0.000 0.921 405 N CB 1.084 39.303 38.487 -0.446 0.000 1.149 405 N HN 0.547 nan 8.380 nan 0.000 0.492 406 R N 2.282 122.282 120.500 -0.833 0.000 2.582 406 R HA 0.110 4.450 4.340 -0.000 0.000 0.271 406 R C 0.877 177.027 176.300 -0.250 0.000 1.078 406 R CA -0.561 55.124 56.100 -0.691 0.000 1.127 406 R CB 0.511 30.477 30.300 -0.556 0.000 1.038 406 R HN 0.593 nan 8.270 nan 0.000 0.500 407 N N 1.405 119.989 118.700 -0.194 0.000 2.309 407 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 407 N C 1.215 176.694 175.510 -0.051 0.000 1.018 407 N CA 1.210 54.111 53.050 -0.248 0.000 0.876 407 N CB 0.164 38.560 38.487 -0.152 0.000 0.972 407 N HN 0.476 nan 8.380 nan 0.000 0.434 408 Q N 0.195 119.993 119.800 -0.004 0.000 2.172 408 Q HA 0.020 4.360 4.340 -0.000 0.000 0.200 408 Q C 0.064 176.101 176.000 0.061 0.000 0.964 408 Q CA 0.684 56.510 55.803 0.039 0.000 0.855 408 Q CB 0.092 28.847 28.738 0.028 0.000 0.918 408 Q HN 0.342 nan 8.270 nan 0.000 0.444 409 D N 0.021 120.448 120.400 0.045 0.000 2.414 409 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 409 D C 0.422 176.758 176.300 0.061 0.000 1.252 409 D CA 0.168 54.185 54.000 0.027 0.000 0.999 409 D CB 0.098 40.877 40.800 -0.036 0.000 1.093 409 D HN 0.174 nan 8.370 nan 0.000 0.515 410 G N -1.030 107.758 108.800 -0.020 0.000 2.537 410 G HA2 0.290 4.250 3.960 -0.000 0.000 0.273 410 G HA3 0.290 4.250 3.960 -0.000 0.000 0.273 410 G C 1.166 175.951 174.900 -0.193 0.000 1.189 410 G CA -0.609 44.436 45.100 -0.092 0.000 0.881 410 G HN 0.245 nan 8.290 nan 0.000 0.535 411 V N 0.986 120.699 119.914 -0.335 0.000 2.527 411 V HA -0.223 3.897 4.120 -0.000 0.000 0.255 411 V C 2.759 178.751 176.094 -0.169 0.000 1.081 411 V CA 2.561 64.643 62.300 -0.363 0.000 1.092 411 V CB -0.538 31.098 31.823 -0.312 0.000 0.673 411 V HN 0.832 nan 8.190 nan 0.000 0.470 412 A N -1.198 121.547 122.820 -0.125 0.000 2.387 412 A HA 0.344 4.664 4.320 -0.000 0.000 0.234 412 A C 0.691 178.232 177.584 -0.071 0.000 1.253 412 A CA -0.001 51.985 52.037 -0.085 0.000 0.894 412 A CB 0.224 19.184 19.000 -0.067 0.000 0.963 412 A HN 0.276 nan 8.150 nan 0.000 0.508 413 V N 2.110 121.976 119.914 -0.080 0.000 2.353 413 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 413 V C -0.210 175.823 176.094 -0.101 0.000 1.049 413 V CA -0.430 61.830 62.300 -0.067 0.000 0.896 413 V CB 0.452 32.243 31.823 -0.053 0.000 1.025 413 V HN 0.480 nan 8.190 nan 0.000 0.475 414 E N 3.587 123.737 120.200 -0.082 0.000 2.104 414 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 414 E C 1.008 177.571 176.600 -0.062 0.000 1.127 414 E CA 0.027 56.361 56.400 -0.110 0.000 0.897 414 E CB 1.163 30.822 29.700 -0.069 0.000 1.043 414 E HN 0.800 nan 8.360 nan 0.000 0.410 415 A N 3.745 126.506 122.820 -0.099 0.000 2.168 415 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 415 A C 0.498 178.187 177.584 0.174 0.000 1.152 415 A CA 0.758 52.823 52.037 0.047 0.000 0.716 415 A CB 0.130 19.111 19.000 -0.031 0.000 0.794 415 A HN 0.583 nan 8.150 nan 0.000 0.465 416 D N -2.172 118.280 120.400 0.087 0.000 2.717 416 D HA 0.509 5.149 4.640 -0.000 0.000 0.223 416 D C -1.102 175.190 176.300 -0.014 0.000 1.240 416 D CA 0.391 54.360 54.000 -0.052 0.000 0.801 416 D CB 1.526 42.153 40.800 -0.288 0.000 1.556 416 D HN 0.100 nan 8.370 nan 0.000 0.462 417 S N 1.486 117.204 115.700 0.030 0.000 2.543 417 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 417 S C -2.066 172.632 174.600 0.164 0.000 1.149 417 S CA -0.468 57.773 58.200 0.068 0.000 0.866 417 S CB 1.140 64.433 63.200 0.156 0.000 1.111 417 S HN 0.488 nan 8.310 nan 0.000 0.457 418 V N 2.173 122.204 119.914 0.195 0.000 3.167 418 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 418 V C -1.624 174.605 176.094 0.226 0.000 1.379 418 V CA -0.749 61.688 62.300 0.227 0.000 1.019 418 V CB 1.962 33.916 31.823 0.217 0.000 1.115 418 V HN 0.966 nan 8.190 nan 0.000 0.442 419 W N 1.905 123.299 121.300 0.158 0.000 2.496 419 W HA 0.781 5.441 4.660 -0.000 0.000 0.327 419 W C -0.721 175.690 176.519 -0.179 0.000 1.086 419 W CA -0.265 57.144 57.345 0.107 0.000 1.222 419 W CB 1.522 30.984 29.460 0.003 0.000 1.304 419 W HN 0.353 nan 8.180 nan 0.000 0.547 420 F N 3.062 123.040 119.950 0.046 0.000 2.443 420 F HA 0.473 5.000 4.527 -0.000 0.000 0.335 420 F C -0.488 175.420 175.800 0.181 0.000 1.104 420 F CA -1.033 57.008 58.000 0.067 0.000 1.013 420 F CB 0.695 39.870 39.000 0.290 0.000 1.136 420 F HN -0.060 nan 8.300 nan 0.000 0.470 421 F N 2.246 122.479 119.950 0.471 0.000 2.444 421 F HA 0.244 4.770 4.527 -0.000 0.000 0.342 421 F C 0.533 176.542 175.800 0.347 0.000 1.121 421 F CA -1.707 56.536 58.000 0.405 0.000 0.997 421 F CB 0.792 39.944 39.000 0.253 0.000 1.130 421 F HN 0.372 nan 8.300 nan 0.000 0.454 422 N N 3.589 122.542 118.700 0.422 0.000 2.414 422 N HA -0.076 4.664 4.740 -0.000 0.000 0.268 422 N C 1.187 176.772 175.510 0.126 0.000 1.286 422 N CA -0.006 53.035 53.050 -0.014 0.000 0.896 422 N CB 0.581 38.896 38.487 -0.286 0.000 1.093 422 N HN 0.482 nan 8.380 nan 0.000 0.480 423 R N 2.105 122.665 120.500 0.099 0.000 2.261 423 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 423 R C 1.191 177.523 176.300 0.053 0.000 1.141 423 R CA 1.184 57.332 56.100 0.080 0.000 1.001 423 R CB -0.745 29.598 30.300 0.073 0.000 0.866 423 R HN 0.751 nan 8.270 nan 0.000 0.468 424 H N -2.236 116.788 119.070 -0.077 0.000 2.422 424 H HA 0.018 4.574 4.556 -0.000 0.000 0.303 424 H C 0.938 176.095 175.328 -0.284 0.000 1.033 424 H CA 0.608 56.531 56.048 -0.208 0.000 1.335 424 H CB -0.027 29.568 29.762 -0.278 0.000 1.458 424 H HN 0.061 nan 8.280 nan 0.000 0.556 425 W N -0.500 120.833 121.300 0.055 0.000 3.290 425 W HA 0.200 4.860 4.660 -0.000 0.000 0.287 425 W C -0.514 176.084 176.519 0.131 0.000 1.288 425 W CA -0.065 57.301 57.345 0.035 0.000 1.725 425 W CB 0.387 29.898 29.460 0.084 0.000 1.103 425 W HN 0.246 nan 8.180 nan 0.000 0.670 426 Y N 0.732 121.091 120.300 0.100 0.000 3.238 426 Y HA 0.140 4.690 4.550 -0.000 0.000 0.209 426 Y C -2.489 173.435 175.900 0.040 0.000 0.769 426 Y CA -2.216 55.917 58.100 0.054 0.000 1.117 426 Y CB -0.148 38.359 38.460 0.078 0.000 1.191 426 Y HN -0.245 nan 8.280 nan 0.000 0.587 427 P HA 0.041 nan 4.420 nan 0.000 0.238 427 P C 0.276 177.469 177.300 -0.179 0.000 1.649 427 P CA 0.828 63.886 63.100 -0.071 0.000 0.960 427 P CB -0.128 31.534 31.700 -0.064 0.000 1.911 428 V N -1.086 118.612 119.914 -0.360 0.000 3.109 428 V HA 0.427 4.547 4.120 -0.000 0.000 0.317 428 V C 0.211 176.274 176.094 -0.052 0.000 1.074 428 V CA -0.842 61.250 62.300 -0.347 0.000 1.033 428 V CB 1.495 32.891 31.823 -0.712 0.000 1.111 428 V HN 0.035 nan 8.190 nan 0.000 0.458 429 D N 2.336 122.724 120.400 -0.020 0.000 2.349 429 D HA 0.032 4.672 4.640 -0.000 0.000 0.266 429 D C 0.067 176.476 176.300 0.181 0.000 1.293 429 D CA 0.314 54.347 54.000 0.055 0.000 0.926 429 D CB 1.056 41.868 40.800 0.021 0.000 1.090 429 D HN 0.872 nan 8.370 nan 0.000 0.502 430 D N 0.903 121.395 120.400 0.152 0.000 2.389 430 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 430 D C 0.473 176.738 176.300 -0.060 0.000 1.055 430 D CA -0.225 53.787 54.000 0.021 0.000 0.856 430 D CB -0.258 40.325 40.800 -0.363 0.000 0.957 430 D HN 0.003 nan 8.370 nan 0.000 0.509 431 S N 1.135 116.812 115.700 -0.040 0.000 3.399 431 S HA 0.190 4.660 4.470 -0.000 0.000 0.267 431 S C 0.355 174.950 174.600 -0.007 0.000 1.088 431 S CA 0.265 58.437 58.200 -0.046 0.000 1.306 431 S CB -0.936 62.245 63.200 -0.032 0.000 1.601 431 S HN 0.567 nan 8.310 nan 0.000 0.558 432 T N 0.000 114.552 114.554 -0.003 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.120 62.100 0.033 0.000 1.349 432 T CB 0.000 68.907 68.868 0.065 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658