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 1bi8_1_C DATA FIRST_RESID 11 DATA SEQUENCE QQYECVAEIG EGAYGKVFKA RDLKNGGRFV ALKRVRVQXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XEHPNVVRLF DVCTVSRXXX XTKLTLVFEH VDQDLTTYLD DATA SEQUENCE KVPEPGVPTE TIKDMMFQLL RGLDFLHSHR VVHRDLKPQN ILVTSSGQIK DATA SEQUENCE LADFGLARIY SFQMALTSVV VTLWYRAPEV LLQSSYATPV DLWSVGCIFA DATA SEQUENCE EMFRRKPLFR GSSDVDQLGK ILDVIGLPGE EDWPRDVALP RQAFHSKSAQ DATA SEQUENCE PIEKFVTDID ELGKDLLLKC LTFNPAKRIS AYSALSHPYF Q 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.939 176.000 -0.101 0.000 1.003 11 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 11 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 12 Q N -0.165 119.514 119.800 -0.202 0.000 2.220 12 Q HA 0.273 4.613 4.340 0.000 0.000 0.205 12 Q C -0.975 174.600 176.000 -0.708 0.000 0.865 12 Q CA 0.121 55.667 55.803 -0.427 0.000 0.960 12 Q CB 0.645 29.067 28.738 -0.526 0.000 1.097 12 Q HN 0.273 nan 8.270 nan 0.000 0.493 13 Y N 0.876 121.176 120.300 0.000 0.000 2.571 13 Y HA 0.306 4.856 4.550 0.000 0.000 0.341 13 Y C -1.048 174.856 175.900 0.006 0.000 1.076 13 Y CA -1.521 56.588 58.100 0.015 0.000 1.029 13 Y CB 1.892 40.367 38.460 0.025 0.000 1.308 13 Y HN 0.184 nan 8.280 nan 0.000 0.461 14 E N 0.498 120.812 120.200 0.190 0.000 2.279 14 E HA 0.556 4.907 4.350 0.000 0.000 0.252 14 E C -1.388 175.269 176.600 0.095 0.000 0.894 14 E CA -0.615 55.846 56.400 0.102 0.000 0.785 14 E CB 0.649 30.388 29.700 0.065 0.000 1.237 14 E HN 0.537 nan 8.360 nan 0.000 0.418 15 C N 2.784 122.103 119.300 0.031 0.000 2.597 15 C HA 0.098 4.558 4.460 0.000 0.000 0.412 15 C C 1.690 176.707 174.990 0.045 0.000 1.348 15 C CA 0.213 59.226 59.018 -0.008 0.000 1.769 15 C CB -0.082 27.552 27.740 -0.177 0.000 2.641 15 C HN 0.832 nan 8.230 nan 0.000 0.612 16 V N 0.141 120.108 119.914 0.088 0.000 3.426 16 V HA 0.665 4.786 4.120 0.000 0.000 0.271 16 V C 0.350 176.498 176.094 0.091 0.000 1.530 16 V CA 0.682 63.042 62.300 0.101 0.000 1.021 16 V CB -0.826 31.096 31.823 0.163 0.000 0.824 16 V HN 1.344 nan 8.190 nan 0.000 0.432 17 A N 1.215 124.113 122.820 0.130 0.000 2.581 17 A HA 0.610 4.930 4.320 0.000 0.000 0.294 17 A C -1.023 176.746 177.584 0.309 0.000 1.035 17 A CA -0.159 51.974 52.037 0.160 0.000 0.684 17 A CB 0.713 19.745 19.000 0.054 0.000 1.282 17 A HN 0.662 nan 8.150 nan 0.000 0.417 18 E N 1.673 122.022 120.200 0.249 0.000 2.180 18 E HA 0.522 4.872 4.350 0.000 0.000 0.283 18 E C 0.202 176.744 176.600 -0.097 0.000 1.061 18 E CA -0.549 55.850 56.400 -0.001 0.000 0.861 18 E CB 0.526 30.175 29.700 -0.085 0.000 1.056 18 E HN 0.487 nan 8.360 nan 0.000 0.407 19 I N 2.913 123.386 120.570 -0.161 0.000 2.226 19 I HA -0.029 4.141 4.170 0.000 0.000 0.245 19 I C 1.265 177.285 176.117 -0.163 0.000 1.100 19 I CA 1.679 62.889 61.300 -0.150 0.000 1.374 19 I CB -0.212 37.693 38.000 -0.159 0.000 1.057 19 I HN 0.799 nan 8.210 nan 0.000 0.413 20 G N -0.163 108.514 108.800 -0.206 0.000 2.320 20 G HA2 0.306 4.267 3.960 0.000 0.000 0.296 20 G HA3 0.306 4.267 3.960 0.000 0.000 0.296 20 G C -1.775 173.005 174.900 -0.200 0.000 1.306 20 G CA -0.598 44.398 45.100 -0.174 0.000 0.836 20 G HN 0.077 nan 8.290 nan 0.000 0.517 21 E N -0.842 119.272 120.200 -0.143 0.000 2.256 21 E HA 0.689 5.039 4.350 0.000 0.000 0.268 21 E C 0.159 176.701 176.600 -0.097 0.000 0.877 21 E CA -0.144 56.182 56.400 -0.123 0.000 0.757 21 E CB 1.657 31.297 29.700 -0.100 0.000 1.183 21 E HN 1.198 nan 8.360 nan 0.000 0.418 22 G N 1.759 110.502 108.800 -0.095 0.000 2.726 22 G HA2 0.428 4.389 3.960 0.000 0.000 0.198 22 G HA3 0.428 4.389 3.960 0.000 0.000 0.198 22 G C 0.450 175.248 174.900 -0.170 0.000 1.195 22 G CA 0.083 45.110 45.100 -0.122 0.000 0.951 22 G HN 0.580 nan 8.290 nan 0.000 0.532 23 A N -0.998 121.643 122.820 -0.298 0.000 1.927 23 A HA 0.091 4.411 4.320 0.000 0.000 0.220 23 A C 0.670 177.970 177.584 -0.474 0.000 1.185 23 A CA 1.621 53.383 52.037 -0.459 0.000 0.639 23 A CB -0.804 17.762 19.000 -0.724 0.000 0.820 23 A HN 0.592 nan 8.150 nan 0.000 0.451 24 Y N -0.679 119.602 120.300 -0.033 0.000 2.331 24 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 24 Y C 1.585 177.465 175.900 -0.033 0.000 0.992 24 Y CA -1.170 56.911 58.100 -0.031 0.000 1.121 24 Y CB 0.083 38.517 38.460 -0.043 0.000 1.184 24 Y HN 0.319 nan 8.280 nan 0.000 0.469 25 G N 3.782 112.643 108.800 0.101 0.000 3.615 25 G HA2 -0.266 3.694 3.960 0.000 0.000 0.811 25 G HA3 -0.266 3.694 3.960 0.000 0.000 0.811 25 G C -0.068 174.812 174.900 -0.033 0.000 0.904 25 G CA 0.380 45.501 45.100 0.035 0.000 0.737 25 G HN 0.565 nan 8.290 nan 0.000 1.298 26 K N -0.598 119.748 120.400 -0.089 0.000 2.156 26 K HA 0.570 4.890 4.320 0.000 0.000 0.254 26 K C -0.663 175.692 176.600 -0.409 0.000 0.950 26 K CA -0.703 55.410 56.287 -0.290 0.000 0.849 26 K CB 2.606 34.855 32.500 -0.418 0.000 1.100 26 K HN 0.463 nan 8.250 nan 0.000 0.434 27 V N 2.443 122.085 119.914 -0.453 0.000 2.628 27 V HA 0.654 4.774 4.120 0.000 0.000 0.306 27 V C -1.533 174.241 176.094 -0.534 0.000 1.045 27 V CA -0.553 61.556 62.300 -0.317 0.000 0.905 27 V CB 0.776 32.621 31.823 0.037 0.000 0.997 27 V HN 0.610 nan 8.190 nan 0.000 0.436 28 F N 3.500 123.464 119.950 0.023 0.000 2.579 28 F HA 0.659 5.186 4.527 0.000 0.000 0.324 28 F C 0.143 175.906 175.800 -0.062 0.000 1.058 28 F CA -0.810 57.180 58.000 -0.017 0.000 0.944 28 F CB 1.976 40.977 39.000 0.001 0.000 1.245 28 F HN 0.424 nan 8.300 nan 0.000 0.477 29 K N 1.204 121.694 120.400 0.150 0.000 2.206 29 K HA 0.862 5.182 4.320 0.000 0.000 0.264 29 K C -1.178 175.492 176.600 0.116 0.000 0.967 29 K CA -0.427 55.848 56.287 -0.020 0.000 0.844 29 K CB 1.493 33.883 32.500 -0.184 0.000 1.099 29 K HN 0.840 nan 8.250 nan 0.000 0.441 30 A N 3.322 126.247 122.820 0.174 0.000 2.564 30 A HA 0.646 4.966 4.320 0.000 0.000 0.288 30 A C -1.352 176.430 177.584 0.330 0.000 1.164 30 A CA -0.888 51.279 52.037 0.217 0.000 0.712 30 A CB 1.414 20.495 19.000 0.135 0.000 1.303 30 A HN 0.608 nan 8.150 nan 0.000 0.418 31 R N 1.012 121.670 120.500 0.263 0.000 2.393 31 R HA 0.302 4.642 4.340 0.000 0.000 0.310 31 R C -1.395 175.056 176.300 0.252 0.000 0.968 31 R CA -0.447 55.764 56.100 0.186 0.000 0.867 31 R CB 1.499 31.855 30.300 0.093 0.000 1.124 31 R HN 0.746 nan 8.270 nan 0.000 0.450 32 D N 4.721 125.257 120.400 0.227 0.000 2.896 32 D HA 0.037 4.678 4.640 0.000 0.000 0.240 32 D C 1.146 177.490 176.300 0.073 0.000 1.193 32 D CA -0.288 53.888 54.000 0.294 0.000 0.983 32 D CB 0.264 41.251 40.800 0.311 0.000 1.074 32 D HN 0.363 nan 8.370 nan 0.000 0.496 33 L N 0.453 121.682 121.223 0.011 0.000 2.275 33 L HA 0.024 4.364 4.340 0.000 0.000 0.215 33 L C 2.247 179.050 176.870 -0.112 0.000 1.119 33 L CA 0.824 55.633 54.840 -0.053 0.000 0.790 33 L CB -0.849 41.180 42.059 -0.049 0.000 0.919 33 L HN 0.036 nan 8.230 nan 0.000 0.443 34 K N 1.081 121.349 120.400 -0.220 0.000 2.148 34 K HA -0.331 3.989 4.320 0.000 0.000 0.213 34 K C 1.499 178.002 176.600 -0.161 0.000 1.050 34 K CA 2.579 58.692 56.287 -0.290 0.000 0.932 34 K CB -0.087 32.117 32.500 -0.493 0.000 0.717 34 K HN 0.827 nan 8.250 nan 0.000 0.462 35 N N -2.637 115.995 118.700 -0.112 0.000 2.594 35 N HA 0.136 4.877 4.740 0.000 0.000 0.237 35 N C -0.000 175.473 175.510 -0.062 0.000 1.057 35 N CA 0.373 53.373 53.050 -0.083 0.000 0.883 35 N CB 1.089 39.527 38.487 -0.082 0.000 1.538 35 N HN 0.172 nan 8.380 nan 0.000 0.451 36 G N -1.621 107.150 108.800 -0.047 0.000 2.326 36 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 36 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 36 G C 0.226 175.105 174.900 -0.034 0.000 1.643 36 G CA -0.224 44.851 45.100 -0.041 0.000 0.916 36 G HN 0.995 nan 8.290 nan 0.000 0.700 37 G N 3.024 111.792 108.800 -0.053 0.000 2.720 37 G HA2 -0.028 3.932 3.960 0.000 0.000 0.293 37 G HA3 -0.028 3.932 3.960 0.000 0.000 0.293 37 G C 0.810 175.641 174.900 -0.115 0.000 1.256 37 G CA 1.523 46.566 45.100 -0.096 0.000 0.974 37 G HN 2.644 nan 8.290 nan 0.000 0.551 38 R N 0.259 120.716 120.500 -0.071 0.000 3.674 38 R HA -0.073 4.267 4.340 0.000 0.000 0.132 38 R C -0.327 176.013 176.300 0.066 0.000 0.646 38 R CA 0.963 57.067 56.100 0.008 0.000 0.807 38 R CB -0.876 29.497 30.300 0.121 0.000 1.108 38 R HN 0.539 nan 8.270 nan 0.000 0.268 39 F N 2.547 122.596 119.950 0.165 0.000 2.496 39 F HA 0.384 4.911 4.527 0.000 0.000 0.344 39 F C 1.104 177.023 175.800 0.198 0.000 1.155 39 F CA -0.030 58.070 58.000 0.168 0.000 1.302 39 F CB 1.091 40.207 39.000 0.193 0.000 1.159 39 F HN 0.426 nan 8.300 nan 0.000 0.595 40 V N 0.813 120.949 119.914 0.370 0.000 3.188 40 V HA 0.849 4.970 4.120 0.000 0.000 0.305 40 V C -1.445 174.706 176.094 0.095 0.000 1.232 40 V CA -0.872 61.568 62.300 0.234 0.000 1.043 40 V CB 2.237 34.169 31.823 0.182 0.000 1.068 40 V HN 0.941 nan 8.190 nan 0.000 0.439 41 A N 4.338 127.218 122.820 0.100 0.000 2.331 41 A HA 0.884 5.204 4.320 0.000 0.000 0.320 41 A C -1.331 176.345 177.584 0.153 0.000 1.138 41 A CA -0.561 51.532 52.037 0.093 0.000 0.790 41 A CB 1.072 20.151 19.000 0.133 0.000 1.206 41 A HN 0.781 nan 8.150 nan 0.000 0.470 42 L N 2.248 123.582 121.223 0.185 0.000 2.305 42 L HA 0.462 4.802 4.340 0.000 0.000 0.284 42 L C -0.207 176.837 176.870 0.290 0.000 1.013 42 L CA -0.323 54.644 54.840 0.212 0.000 0.819 42 L CB 1.603 43.783 42.059 0.202 0.000 1.227 42 L HN 0.668 nan 8.230 nan 0.000 0.417 43 K N 3.435 123.982 120.400 0.245 0.000 2.449 43 K HA 0.416 4.736 4.320 0.000 0.000 0.257 43 K C -0.612 176.092 176.600 0.173 0.000 0.989 43 K CA -0.917 55.490 56.287 0.200 0.000 0.916 43 K CB 1.570 34.172 32.500 0.169 0.000 1.136 43 K HN 0.276 nan 8.250 nan 0.000 0.439 44 R N 1.563 122.175 120.500 0.187 0.000 2.449 44 R HA 0.209 4.550 4.340 0.000 0.000 0.296 44 R C -0.767 175.596 176.300 0.105 0.000 1.047 44 R CA 0.032 56.222 56.100 0.150 0.000 1.018 44 R CB 0.577 30.994 30.300 0.194 0.000 0.962 44 R HN 0.270 nan 8.270 nan 0.000 0.428 45 V N 4.702 124.662 119.914 0.076 0.000 2.612 45 V HA 0.422 4.542 4.120 0.000 0.000 0.301 45 V C -0.281 175.839 176.094 0.044 0.000 1.059 45 V CA -0.820 61.514 62.300 0.058 0.000 0.886 45 V CB 1.927 33.777 31.823 0.045 0.000 1.007 45 V HN 0.636 nan 8.190 nan 0.000 0.426 46 R N 2.512 123.037 120.500 0.042 0.000 2.474 46 R HA 0.639 4.979 4.340 0.000 0.000 0.295 46 R C 0.431 176.746 176.300 0.026 0.000 0.980 46 R CA -0.096 56.024 56.100 0.033 0.000 0.934 46 R CB 2.003 32.323 30.300 0.033 0.000 1.101 46 R HN 0.652 nan 8.270 nan 0.000 0.469 47 V N 0.100 120.026 119.914 0.020 0.000 2.911 47 V HA 0.221 4.341 4.120 0.000 0.000 0.237 47 V C 0.152 176.255 176.094 0.014 0.000 1.156 47 V CA 0.345 62.655 62.300 0.016 0.000 1.180 47 V CB -0.132 31.699 31.823 0.013 0.000 0.932 47 V HN 0.854 nan 8.190 nan 0.000 0.483 73 H N 4.398 123.170 119.070 -0.495 0.000 2.877 73 H HA 0.338 4.894 4.556 0.000 0.000 0.347 73 H C -1.774 173.338 175.328 -0.360 0.000 1.042 73 H CA -1.548 54.139 56.048 -0.601 0.000 1.276 73 H CB 2.007 30.996 29.762 -1.288 0.000 1.681 73 H HN 0.195 nan 8.280 nan 0.000 0.521 74 P HA -0.180 nan 4.420 nan 0.000 0.217 74 P C 0.005 177.316 177.300 0.018 0.000 1.148 74 P CA 1.176 64.234 63.100 -0.071 0.000 0.828 74 P CB 0.443 32.076 31.700 -0.112 0.000 0.783 75 N N -0.168 118.630 118.700 0.163 0.000 2.327 75 N HA 0.175 4.915 4.740 0.000 0.000 0.231 75 N C -0.373 175.044 175.510 -0.155 0.000 1.130 75 N CA 0.115 53.139 53.050 -0.043 0.000 0.845 75 N CB 1.151 39.578 38.487 -0.101 0.000 1.073 75 N HN 0.067 nan 8.380 nan 0.000 0.496 76 V N 0.652 120.477 119.914 -0.149 0.000 2.851 76 V HA 0.163 4.283 4.120 0.000 0.000 0.307 76 V C 0.176 176.195 176.094 -0.125 0.000 1.129 76 V CA -0.881 61.319 62.300 -0.167 0.000 0.932 76 V CB 3.062 34.751 31.823 -0.223 0.000 1.024 76 V HN -0.183 nan 8.190 nan 0.000 0.426 77 V N 5.820 125.661 119.914 -0.122 0.000 2.557 77 V HA 0.117 4.237 4.120 0.000 0.000 0.301 77 V C 0.754 176.813 176.094 -0.058 0.000 1.026 77 V CA 0.409 62.639 62.300 -0.117 0.000 1.137 77 V CB 0.512 32.230 31.823 -0.176 0.000 0.917 77 V HN 0.787 nan 8.190 nan 0.000 0.484 78 R N 4.745 125.180 120.500 -0.108 0.000 2.410 78 R HA 0.399 4.739 4.340 0.000 0.000 0.288 78 R C -0.578 175.647 176.300 -0.125 0.000 1.051 78 R CA -0.906 55.150 56.100 -0.075 0.000 1.021 78 R CB 0.946 31.235 30.300 -0.019 0.000 1.032 78 R HN 0.501 nan 8.270 nan 0.000 0.481 79 L N 2.909 124.115 121.223 -0.028 0.000 2.331 79 L HA 0.159 4.499 4.340 0.000 0.000 0.278 79 L C -0.077 176.736 176.870 -0.094 0.000 1.106 79 L CA 0.357 54.993 54.840 -0.340 0.000 0.824 79 L CB 0.409 42.288 42.059 -0.300 0.000 1.142 79 L HN 0.580 nan 8.230 nan 0.000 0.443 80 F N 1.520 121.293 119.950 -0.295 0.000 2.437 80 F HA 0.312 4.839 4.527 0.000 0.000 0.288 80 F C 0.733 176.457 175.800 -0.127 0.000 1.085 80 F CA -0.097 57.816 58.000 -0.145 0.000 1.430 80 F CB -0.003 38.946 39.000 -0.084 0.000 1.120 80 F HN 0.471 nan 8.300 nan 0.000 0.556 81 D N -2.017 118.377 120.400 -0.009 0.000 2.599 81 D HA 0.468 5.108 4.640 0.000 0.000 0.252 81 D C -1.256 174.983 176.300 -0.102 0.000 1.232 81 D CA -0.074 53.920 54.000 -0.011 0.000 0.819 81 D CB 2.857 43.713 40.800 0.094 0.000 1.401 81 D HN -0.319 nan 8.370 nan 0.000 0.429 82 V N 1.333 121.223 119.914 -0.039 0.000 2.467 82 V HA 0.239 4.360 4.120 0.000 0.000 0.260 82 V C -0.109 175.984 176.094 -0.002 0.000 0.963 82 V CA -0.871 61.402 62.300 -0.044 0.000 0.856 82 V CB 0.613 32.414 31.823 -0.037 0.000 1.087 82 V HN 0.628 nan 8.190 nan 0.000 0.467 83 C N 2.271 121.579 119.300 0.014 0.000 2.653 83 C HA 0.339 4.799 4.460 0.000 0.000 0.421 83 C C 1.353 176.357 174.990 0.024 0.000 1.334 83 C CA 0.244 59.286 59.018 0.041 0.000 1.885 83 C CB -0.076 27.707 27.740 0.072 0.000 2.645 83 C HN 0.744 nan 8.230 nan 0.000 0.601 84 T N 3.352 117.920 114.554 0.023 0.000 2.727 84 T HA 0.189 4.540 4.350 0.000 0.000 0.298 84 T C 0.948 175.660 174.700 0.019 0.000 0.942 84 T CA -0.241 61.869 62.100 0.018 0.000 0.997 84 T CB 0.883 69.759 68.868 0.013 0.000 0.917 84 T HN 0.541 nan 8.240 nan 0.000 0.487 85 V N 2.693 122.620 119.914 0.020 0.000 3.541 85 V HA 0.144 4.264 4.120 0.000 0.000 0.267 85 V C 1.008 177.111 176.094 0.015 0.000 1.213 85 V CA 0.408 62.719 62.300 0.019 0.000 1.149 85 V CB -0.529 31.307 31.823 0.021 0.000 0.822 85 V HN 0.973 nan 8.190 nan 0.000 0.462 86 S N -0.336 115.373 115.700 0.015 0.000 2.570 86 S HA 0.566 5.036 4.470 0.000 0.000 0.286 86 S C -0.858 173.749 174.600 0.011 0.000 1.143 86 S CA -0.824 57.384 58.200 0.012 0.000 0.921 86 S CB 2.663 65.871 63.200 0.014 0.000 1.108 86 S HN 0.069 nan 8.310 nan 0.000 0.456 93 K N 2.155 122.566 120.400 0.019 0.000 2.244 93 K HA 0.799 5.119 4.320 0.000 0.000 0.260 93 K C -0.763 175.851 176.600 0.023 0.000 0.951 93 K CA -0.751 55.551 56.287 0.025 0.000 0.826 93 K CB 1.626 34.142 32.500 0.027 0.000 1.108 93 K HN 0.405 nan 8.250 nan 0.000 0.433 94 L N 0.856 122.095 121.223 0.026 0.000 2.279 94 L HA 0.609 4.949 4.340 0.000 0.000 0.262 94 L C -0.423 176.464 176.870 0.028 0.000 1.019 94 L CA -0.905 53.947 54.840 0.020 0.000 0.823 94 L CB 2.519 44.586 42.059 0.013 0.000 1.358 94 L HN 0.541 nan 8.230 nan 0.000 0.432 95 T N 1.956 116.519 114.554 0.015 0.000 3.170 95 T HA 0.470 4.820 4.350 0.000 0.000 0.315 95 T C -0.648 174.033 174.700 -0.032 0.000 0.967 95 T CA -0.453 61.658 62.100 0.019 0.000 1.024 95 T CB 0.939 69.819 68.868 0.019 0.000 1.018 95 T HN 0.233 nan 8.240 nan 0.000 0.449 96 L N 3.088 124.292 121.223 -0.032 0.000 2.312 96 L HA 0.672 5.012 4.340 0.000 0.000 0.281 96 L C -0.235 176.484 176.870 -0.252 0.000 1.070 96 L CA -1.049 53.676 54.840 -0.192 0.000 0.805 96 L CB 1.263 43.241 42.059 -0.136 0.000 1.174 96 L HN 0.321 nan 8.230 nan 0.000 0.434 97 V N 3.300 122.954 119.914 -0.434 0.000 2.384 97 V HA 0.437 4.557 4.120 0.000 0.000 0.287 97 V C -0.370 175.412 176.094 -0.520 0.000 1.020 97 V CA -0.417 61.659 62.300 -0.373 0.000 0.850 97 V CB 1.176 32.725 31.823 -0.457 0.000 0.987 97 V HN 0.391 nan 8.190 nan 0.000 0.436 98 F N 1.414 121.256 119.950 -0.179 0.000 2.575 98 F HA 0.495 5.022 4.527 0.000 0.000 0.330 98 F C 0.648 176.192 175.800 -0.427 0.000 1.056 98 F CA -0.893 56.916 58.000 -0.318 0.000 0.964 98 F CB 1.418 40.275 39.000 -0.238 0.000 1.258 98 F HN 0.513 nan 8.300 nan 0.000 0.484 99 E N 0.536 120.455 120.200 -0.467 0.000 2.418 99 E HA 0.136 4.486 4.350 0.000 0.000 0.261 99 E C -1.452 175.155 176.600 0.012 0.000 1.070 99 E CA 0.070 56.202 56.400 -0.447 0.000 0.931 99 E CB 0.553 29.967 29.700 -0.476 0.000 0.954 99 E HN 0.672 nan 8.360 nan 0.000 0.439 100 H N 1.230 120.305 119.070 0.009 0.000 3.046 100 H HA 0.501 5.057 4.556 0.000 0.000 0.361 100 H C -1.877 173.517 175.328 0.110 0.000 1.235 100 H CA -0.694 55.405 56.048 0.086 0.000 1.146 100 H CB 1.437 31.285 29.762 0.142 0.000 1.859 100 H HN 0.242 nan 8.280 nan 0.000 0.548 101 V N 3.280 122.746 119.914 -0.747 0.000 2.709 101 V HA 0.161 4.281 4.120 0.000 0.000 0.308 101 V C -0.545 175.316 176.094 -0.388 0.000 1.062 101 V CA -0.820 61.266 62.300 -0.357 0.000 0.901 101 V CB 1.945 33.647 31.823 -0.202 0.000 1.003 101 V HN 0.888 nan 8.190 nan 0.000 0.425 102 D N 3.540 123.891 120.400 -0.082 0.000 3.085 102 D HA 0.313 4.954 4.640 0.000 0.000 0.243 102 D C 0.043 176.334 176.300 -0.014 0.000 1.232 102 D CA 0.660 54.655 54.000 -0.008 0.000 0.913 102 D CB 0.003 40.858 40.800 0.091 0.000 1.108 102 D HN 0.540 nan 8.370 nan 0.000 0.468 103 Q N 1.262 121.028 119.800 -0.057 0.000 2.599 103 Q HA 0.160 4.501 4.340 0.000 0.000 0.248 103 Q C -2.182 173.790 176.000 -0.046 0.000 0.964 103 Q CA -0.821 54.967 55.803 -0.025 0.000 1.011 103 Q CB 1.218 29.962 28.738 0.010 0.000 1.592 103 Q HN 0.141 nan 8.270 nan 0.000 0.443 104 D N 2.198 122.581 120.400 -0.029 0.000 2.467 104 D HA 0.201 4.841 4.640 0.000 0.000 0.245 104 D C 0.684 176.981 176.300 -0.005 0.000 1.038 104 D CA -0.798 53.179 54.000 -0.039 0.000 1.038 104 D CB 0.779 41.544 40.800 -0.058 0.000 1.278 104 D HN 0.492 nan 8.370 nan 0.000 0.564 105 L N 0.213 121.419 121.223 -0.029 0.000 2.129 105 L HA -0.142 4.198 4.340 0.000 0.000 0.212 105 L C 1.743 178.666 176.870 0.089 0.000 1.087 105 L CA 2.187 57.028 54.840 0.001 0.000 0.757 105 L CB -0.919 41.114 42.059 -0.043 0.000 0.896 105 L HN 0.604 nan 8.230 nan 0.000 0.434 106 T N -1.378 113.201 114.554 0.042 0.000 2.698 106 T HA -0.158 4.192 4.350 0.000 0.000 0.260 106 T C 1.763 176.500 174.700 0.062 0.000 1.044 106 T CA 1.986 64.116 62.100 0.049 0.000 1.149 106 T CB -0.774 68.101 68.868 0.011 0.000 0.864 106 T HN 0.622 nan 8.240 nan 0.000 0.419 107 T N 0.483 115.066 114.554 0.049 0.000 2.803 107 T HA -0.203 4.147 4.350 0.000 0.000 0.269 107 T C 1.784 176.526 174.700 0.069 0.000 1.052 107 T CA 1.372 63.497 62.100 0.041 0.000 1.136 107 T CB -0.848 68.037 68.868 0.028 0.000 0.864 107 T HN 0.512 nan 8.240 nan 0.000 0.467 108 Y N 2.264 122.553 120.300 -0.019 0.000 2.133 108 Y HA 0.059 4.609 4.550 0.000 0.000 0.287 108 Y C 2.101 177.994 175.900 -0.011 0.000 1.134 108 Y CA 1.048 59.139 58.100 -0.015 0.000 1.133 108 Y CB -0.471 37.978 38.460 -0.020 0.000 0.987 108 Y HN 0.125 nan 8.280 nan 0.000 0.502 109 L N 0.575 121.825 121.223 0.045 0.000 2.046 109 L HA -0.220 4.121 4.340 0.000 0.000 0.208 109 L C 2.346 179.152 176.870 -0.105 0.000 1.077 109 L CA 1.825 56.622 54.840 -0.071 0.000 0.747 109 L CB -0.835 41.279 42.059 0.090 0.000 0.896 109 L HN 0.389 nan 8.230 nan 0.000 0.432 110 D N 0.332 120.707 120.400 -0.041 0.000 2.392 110 D HA -0.200 4.440 4.640 0.000 0.000 0.228 110 D C 1.863 178.123 176.300 -0.067 0.000 1.003 110 D CA 0.976 54.955 54.000 -0.035 0.000 0.917 110 D CB 0.301 41.098 40.800 -0.005 0.000 0.890 110 D HN 0.344 nan 8.370 nan 0.000 0.532 111 K N 0.354 120.677 120.400 -0.128 0.000 2.329 111 K HA 0.028 4.348 4.320 0.000 0.000 0.198 111 K C 1.041 177.533 176.600 -0.179 0.000 1.085 111 K CA 0.041 56.248 56.287 -0.133 0.000 0.961 111 K CB 0.759 33.183 32.500 -0.126 0.000 0.971 111 K HN 0.060 nan 8.250 nan 0.000 0.502 112 V N 3.052 122.784 119.914 -0.303 0.000 2.928 112 V HA 0.079 4.199 4.120 0.000 0.000 0.307 112 V C -2.361 173.646 176.094 -0.145 0.000 1.105 112 V CA -1.401 60.731 62.300 -0.279 0.000 1.223 112 V CB -0.163 31.436 31.823 -0.374 0.000 0.930 112 V HN 0.162 nan 8.190 nan 0.000 0.499 113 P HA 0.056 nan 4.420 nan 0.000 0.264 113 P C 0.613 177.885 177.300 -0.046 0.000 1.183 113 P CA 0.209 63.273 63.100 -0.060 0.000 0.763 113 P CB 0.680 32.353 31.700 -0.045 0.000 0.807 114 E N 3.314 123.495 120.200 -0.032 0.000 2.277 114 E HA -0.231 4.119 4.350 0.000 0.000 0.216 114 E C -0.729 175.863 176.600 -0.014 0.000 1.068 114 E CA 2.511 58.898 56.400 -0.020 0.000 0.866 114 E CB -1.530 28.162 29.700 -0.013 0.000 0.749 114 E HN 0.570 nan 8.360 nan 0.000 0.465 115 P HA 0.106 nan 4.420 nan 0.000 0.217 115 P C 0.011 177.311 177.300 0.001 0.000 1.151 115 P CA 1.390 64.489 63.100 -0.001 0.000 0.828 115 P CB 0.304 32.005 31.700 0.001 0.000 0.788 116 G N -1.934 106.857 108.800 -0.016 0.000 2.381 116 G HA2 -0.046 3.914 3.960 0.000 0.000 0.672 116 G HA3 -0.046 3.914 3.960 0.000 0.000 0.672 116 G C -1.003 173.883 174.900 -0.022 0.000 1.324 116 G CA -0.889 44.199 45.100 -0.021 0.000 0.975 116 G HN -0.029 nan 8.290 nan 0.000 0.593 117 V N 1.892 121.793 119.914 -0.021 0.000 2.694 117 V HA 0.289 4.409 4.120 0.000 0.000 0.306 117 V C -1.360 174.743 176.094 0.015 0.000 1.054 117 V CA -0.009 62.306 62.300 0.024 0.000 1.161 117 V CB 0.936 32.803 31.823 0.075 0.000 0.916 117 V HN 0.629 nan 8.190 nan 0.000 0.490 118 P HA 0.201 nan 4.420 nan 0.000 0.276 118 P C 1.087 178.401 177.300 0.023 0.000 1.230 118 P CA -0.148 62.969 63.100 0.029 0.000 0.776 118 P CB 0.654 32.374 31.700 0.033 0.000 0.888 119 T N 1.073 115.649 114.554 0.036 0.000 2.656 119 T HA -0.278 4.072 4.350 0.000 0.000 0.262 119 T C 1.380 176.108 174.700 0.046 0.000 1.070 119 T CA 1.601 63.740 62.100 0.064 0.000 1.160 119 T CB -0.575 68.343 68.868 0.083 0.000 0.855 119 T HN 0.534 nan 8.240 nan 0.000 0.456 120 E N 0.309 120.521 120.200 0.020 0.000 2.208 120 E HA -0.054 4.296 4.350 0.000 0.000 0.193 120 E C 2.530 179.137 176.600 0.012 0.000 0.988 120 E CA 1.046 57.444 56.400 -0.003 0.000 0.828 120 E CB -0.330 29.362 29.700 -0.014 0.000 0.763 120 E HN 0.551 nan 8.360 nan 0.000 0.478 121 T N 1.960 116.528 114.554 0.023 0.000 2.674 121 T HA -0.101 4.249 4.350 0.000 0.000 0.265 121 T C 2.109 176.826 174.700 0.028 0.000 1.039 121 T CA 0.802 62.919 62.100 0.028 0.000 1.150 121 T CB -0.172 68.733 68.868 0.062 0.000 0.864 121 T HN 0.112 nan 8.240 nan 0.000 0.427 122 I N 0.998 121.583 120.570 0.025 0.000 2.091 122 I HA -0.264 3.906 4.170 0.000 0.000 0.239 122 I C 2.696 178.898 176.117 0.143 0.000 1.061 122 I CA 1.615 62.931 61.300 0.028 0.000 1.317 122 I CB -0.506 37.435 38.000 -0.098 0.000 1.031 122 I HN 0.242 nan 8.210 nan 0.000 0.401 123 K N 0.662 121.181 120.400 0.200 0.000 2.089 123 K HA -0.312 4.008 4.320 0.000 0.000 0.210 123 K C 1.777 178.543 176.600 0.277 0.000 1.048 123 K CA 2.466 58.907 56.287 0.255 0.000 0.926 123 K CB -0.163 32.280 32.500 -0.095 0.000 0.714 123 K HN 0.255 nan 8.250 nan 0.000 0.448 124 D N -0.194 120.279 120.400 0.122 0.000 2.084 124 D HA -0.127 4.513 4.640 0.000 0.000 0.196 124 D C 1.958 178.304 176.300 0.077 0.000 0.985 124 D CA 1.525 55.574 54.000 0.081 0.000 0.826 124 D CB 0.060 40.870 40.800 0.016 0.000 0.978 124 D HN 0.185 nan 8.370 nan 0.000 0.456 125 M N -0.748 118.864 119.600 0.021 0.000 2.080 125 M HA -0.155 4.325 4.480 0.000 0.000 0.260 125 M C 2.183 178.465 176.300 -0.031 0.000 1.068 125 M CA 1.167 56.443 55.300 -0.041 0.000 1.109 125 M CB -0.312 32.234 32.600 -0.090 0.000 1.342 125 M HN 0.113 nan 8.290 nan 0.000 0.405 126 M N 0.294 119.901 119.600 0.011 0.000 2.089 126 M HA -0.232 4.248 4.480 0.000 0.000 0.257 126 M C 1.944 178.227 176.300 -0.029 0.000 1.071 126 M CA 1.965 57.252 55.300 -0.022 0.000 1.096 126 M CB -0.754 31.849 32.600 0.005 0.000 1.330 126 M HN 0.249 nan 8.290 nan 0.000 0.403 127 F N 0.285 120.144 119.950 -0.152 0.000 2.102 127 F HA -0.242 4.285 4.527 0.000 0.000 0.298 127 F C 2.157 177.756 175.800 -0.336 0.000 1.105 127 F CA 2.018 59.711 58.000 -0.511 0.000 1.239 127 F CB -0.472 38.215 39.000 -0.523 0.000 0.991 127 F HN 0.291 nan 8.300 nan 0.000 0.474 128 Q N 0.194 119.917 119.800 -0.129 0.000 2.046 128 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 128 Q C 2.399 178.249 176.000 -0.250 0.000 0.975 128 Q CA 1.785 57.486 55.803 -0.170 0.000 0.836 128 Q CB -0.533 28.171 28.738 -0.056 0.000 0.896 128 Q HN 0.507 nan 8.270 nan 0.000 0.428 129 L N 0.474 121.573 121.223 -0.207 0.000 2.043 129 L HA -0.259 4.081 4.340 0.000 0.000 0.212 129 L C 2.131 178.846 176.870 -0.258 0.000 1.075 129 L CA 1.133 55.847 54.840 -0.211 0.000 0.752 129 L CB -0.075 41.885 42.059 -0.166 0.000 0.891 129 L HN 0.246 nan 8.230 nan 0.000 0.432 130 L N -0.998 120.038 121.223 -0.311 0.000 2.044 130 L HA -0.186 4.154 4.340 0.000 0.000 0.205 130 L C 2.727 179.365 176.870 -0.386 0.000 1.075 130 L CA 1.223 55.869 54.840 -0.324 0.000 0.747 130 L CB -0.396 41.441 42.059 -0.369 0.000 0.903 130 L HN 0.169 nan 8.230 nan 0.000 0.435 131 R N -0.268 119.902 120.500 -0.550 0.000 2.112 131 R HA -0.206 4.134 4.340 0.000 0.000 0.242 131 R C 2.108 178.168 176.300 -0.400 0.000 1.137 131 R CA 1.868 57.674 56.100 -0.489 0.000 0.944 131 R CB -0.698 29.281 30.300 -0.535 0.000 0.857 131 R HN 0.448 nan 8.270 nan 0.000 0.435 132 G N 0.560 109.080 108.800 -0.467 0.000 2.448 132 G HA2 -0.205 3.756 3.960 0.000 0.000 0.218 132 G HA3 -0.205 3.756 3.960 0.000 0.000 0.218 132 G C 1.238 175.951 174.900 -0.311 0.000 1.135 132 G CA 0.289 45.029 45.100 -0.601 0.000 0.784 132 G HN 0.249 nan 8.290 nan 0.000 0.543 133 L N 1.507 122.550 121.223 -0.299 0.000 1.976 133 L HA -0.035 4.305 4.340 0.000 0.000 0.209 133 L C 2.293 178.947 176.870 -0.359 0.000 1.071 133 L CA 2.579 57.215 54.840 -0.340 0.000 0.746 133 L CB -1.001 40.880 42.059 -0.296 0.000 0.890 133 L HN 0.297 nan 8.230 nan 0.000 0.432 134 D N -1.166 119.118 120.400 -0.192 0.000 2.106 134 D HA -0.347 4.293 4.640 0.000 0.000 0.191 134 D C 2.201 178.524 176.300 0.038 0.000 0.997 134 D CA 1.937 55.923 54.000 -0.023 0.000 0.834 134 D CB -0.466 40.341 40.800 0.012 0.000 0.956 134 D HN 0.389 nan 8.370 nan 0.000 0.448 135 F N 0.589 120.458 119.950 -0.137 0.000 2.120 135 F HA -0.172 4.355 4.527 0.000 0.000 0.300 135 F C 2.014 177.781 175.800 -0.056 0.000 1.095 135 F CA 1.338 59.295 58.000 -0.072 0.000 1.249 135 F CB -0.359 38.469 39.000 -0.287 0.000 0.995 135 F HN 0.068 nan 8.300 nan 0.000 0.480 136 L N -0.649 120.515 121.223 -0.099 0.000 2.027 136 L HA -0.237 4.103 4.340 0.000 0.000 0.206 136 L C 2.729 179.564 176.870 -0.059 0.000 1.074 136 L CA 1.365 56.113 54.840 -0.153 0.000 0.745 136 L CB -0.886 41.126 42.059 -0.079 0.000 0.898 136 L HN 0.189 nan 8.230 nan 0.000 0.433 137 H N 0.162 119.222 119.070 -0.018 0.000 2.251 137 H HA -0.088 4.468 4.556 0.000 0.000 0.294 137 H C 1.595 176.917 175.328 -0.011 0.000 1.078 137 H CA 0.923 56.972 56.048 0.001 0.000 1.246 137 H CB -0.901 28.876 29.762 0.025 0.000 1.358 137 H HN 0.349 nan 8.280 nan 0.000 0.488 138 S N 0.053 115.835 115.700 0.137 0.000 2.580 138 S HA -0.024 4.446 4.470 0.000 0.000 0.266 138 S C 0.058 174.695 174.600 0.063 0.000 1.354 138 S CA 0.172 58.391 58.200 0.032 0.000 1.008 138 S CB 0.640 63.842 63.200 0.002 0.000 0.898 138 S HN 0.701 nan 8.310 nan 0.000 0.555 139 H N -0.239 118.743 119.070 -0.146 0.000 3.109 139 H HA -0.150 4.406 4.556 0.000 0.000 0.245 139 H C 0.435 175.696 175.328 -0.111 0.000 1.187 139 H CA 0.726 56.670 56.048 -0.172 0.000 1.136 139 H CB -2.167 27.390 29.762 -0.341 0.000 1.243 139 H HN 0.899 nan 8.280 nan 0.000 0.328 140 R N -1.369 119.141 120.500 0.016 0.000 2.828 140 R HA -0.112 4.228 4.340 0.000 0.000 0.233 140 R C -1.039 175.282 176.300 0.035 0.000 0.821 140 R CA 0.962 57.074 56.100 0.019 0.000 0.563 140 R CB -2.274 28.022 30.300 -0.007 0.000 1.117 140 R HN 0.178 nan 8.270 nan 0.000 0.508 141 V N 1.037 120.991 119.914 0.067 0.000 2.680 141 V HA 0.582 4.702 4.120 0.000 0.000 0.309 141 V C 0.166 176.357 176.094 0.162 0.000 1.052 141 V CA -0.989 61.352 62.300 0.067 0.000 0.908 141 V CB 2.322 34.161 31.823 0.026 0.000 1.001 141 V HN 0.246 nan 8.190 nan 0.000 0.431 142 V N 2.471 122.464 119.914 0.131 0.000 2.483 142 V HA 0.298 4.419 4.120 0.000 0.000 0.297 142 V C 0.766 176.955 176.094 0.159 0.000 1.027 142 V CA -0.382 62.043 62.300 0.208 0.000 0.855 142 V CB 1.188 33.083 31.823 0.120 0.000 0.995 142 V HN 1.009 nan 8.190 nan 0.000 0.424 143 H N 4.445 123.598 119.070 0.140 0.000 2.321 143 H HA -0.061 4.495 4.556 0.000 0.000 0.300 143 H C 1.880 177.259 175.328 0.084 0.000 1.087 143 H CA 2.501 58.592 56.048 0.071 0.000 1.319 143 H CB 0.153 29.933 29.762 0.029 0.000 1.379 143 H HN 0.656 nan 8.280 nan 0.000 0.501 144 R N -1.322 119.318 120.500 0.234 0.000 3.995 144 R HA -0.205 4.135 4.340 0.000 0.000 0.445 144 R C -0.464 175.970 176.300 0.223 0.000 0.997 144 R CA 1.396 57.604 56.100 0.180 0.000 1.513 144 R CB -1.536 28.820 30.300 0.094 0.000 2.145 144 R HN 0.473 nan 8.270 nan 0.000 0.533 145 D N 0.311 120.954 120.400 0.404 0.000 2.861 145 D HA 0.133 4.774 4.640 0.000 0.000 0.357 145 D C -0.369 176.145 176.300 0.357 0.000 1.250 145 D CA -0.285 53.912 54.000 0.329 0.000 0.802 145 D CB 0.236 41.139 40.800 0.171 0.000 1.141 145 D HN -0.037 nan 8.370 nan 0.000 0.489 146 L N 2.063 123.400 121.223 0.190 0.000 2.930 146 L HA 0.120 4.460 4.340 0.000 0.000 0.250 146 L C 0.905 177.658 176.870 -0.195 0.000 1.320 146 L CA 0.238 55.016 54.840 -0.104 0.000 1.163 146 L CB -0.997 41.002 42.059 -0.101 0.000 1.542 146 L HN 0.141 nan 8.230 nan 0.000 0.428 147 K N -0.610 119.658 120.400 -0.220 0.000 2.149 147 K HA 0.243 4.563 4.320 0.000 0.000 0.245 147 K C -1.725 174.589 176.600 -0.477 0.000 1.024 147 K CA -1.176 54.752 56.287 -0.599 0.000 0.899 147 K CB -0.177 32.120 32.500 -0.338 0.000 1.038 147 K HN -0.118 nan 8.250 nan 0.000 0.496 148 P HA -0.104 nan 4.420 nan 0.000 0.237 148 P C 0.321 177.528 177.300 -0.156 0.000 1.178 148 P CA 1.028 63.965 63.100 -0.272 0.000 0.766 148 P CB 0.288 31.872 31.700 -0.192 0.000 0.876 149 Q N -0.605 119.104 119.800 -0.151 0.000 2.354 149 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 149 Q C 1.601 177.588 176.000 -0.023 0.000 0.933 149 Q CA 0.745 56.487 55.803 -0.101 0.000 0.901 149 Q CB -0.509 28.157 28.738 -0.120 0.000 1.007 149 Q HN 0.186 nan 8.270 nan 0.000 0.495 150 N N -0.129 118.581 118.700 0.017 0.000 2.383 150 N HA 0.045 4.785 4.740 0.000 0.000 0.192 150 N C -0.594 174.938 175.510 0.037 0.000 1.141 150 N CA 0.298 53.447 53.050 0.165 0.000 0.851 150 N CB 0.623 39.219 38.487 0.183 0.000 0.976 150 N HN 0.161 nan 8.380 nan 0.000 0.465 151 I N 2.252 122.797 120.570 -0.043 0.000 2.337 151 I HA 0.259 4.429 4.170 0.000 0.000 0.285 151 I C 0.150 176.228 176.117 -0.065 0.000 1.041 151 I CA -0.476 60.773 61.300 -0.086 0.000 1.199 151 I CB 0.373 38.299 38.000 -0.123 0.000 1.370 151 I HN -0.225 nan 8.210 nan 0.000 0.470 152 L N 6.487 127.674 121.223 -0.059 0.000 2.334 152 L HA 0.598 4.938 4.340 0.000 0.000 0.277 152 L C -0.196 176.612 176.870 -0.104 0.000 1.075 152 L CA -0.769 54.028 54.840 -0.072 0.000 0.804 152 L CB 1.650 43.666 42.059 -0.072 0.000 1.174 152 L HN 0.183 nan 8.230 nan 0.000 0.438 153 V N 0.661 120.509 119.914 -0.109 0.000 2.577 153 V HA 0.344 4.464 4.120 0.000 0.000 0.303 153 V C 0.248 176.282 176.094 -0.099 0.000 1.042 153 V CA -0.726 61.487 62.300 -0.144 0.000 0.872 153 V CB 1.948 33.630 31.823 -0.234 0.000 0.998 153 V HN 0.900 nan 8.190 nan 0.000 0.423 154 T N 0.571 115.075 114.554 -0.084 0.000 2.874 154 T HA 0.230 4.580 4.350 0.000 0.000 0.281 154 T C 1.469 176.154 174.700 -0.025 0.000 0.994 154 T CA 0.166 62.241 62.100 -0.042 0.000 1.015 154 T CB 1.374 70.225 68.868 -0.028 0.000 1.028 154 T HN 0.820 nan 8.240 nan 0.000 0.523 155 S N 1.400 117.105 115.700 0.008 0.000 2.402 155 S HA -0.182 4.288 4.470 0.000 0.000 0.233 155 S C 2.061 176.672 174.600 0.019 0.000 1.030 155 S CA 1.355 59.573 58.200 0.029 0.000 1.003 155 S CB -1.167 62.055 63.200 0.036 0.000 0.813 155 S HN 0.758 nan 8.310 nan 0.000 0.477 156 S N 1.240 116.942 115.700 0.003 0.000 2.371 156 S HA 0.357 4.827 4.470 0.000 0.000 0.224 156 S C 1.793 176.382 174.600 -0.019 0.000 1.029 156 S CA 0.803 59.001 58.200 -0.003 0.000 0.978 156 S CB -0.723 62.474 63.200 -0.006 0.000 0.833 156 S HN 1.152 nan 8.310 nan 0.000 0.466 157 G N 0.796 109.567 108.800 -0.048 0.000 2.227 157 G HA2 -0.183 3.777 3.960 0.000 0.000 0.168 157 G HA3 -0.183 3.777 3.960 0.000 0.000 0.168 157 G C -0.121 174.723 174.900 -0.095 0.000 1.006 157 G CA -0.080 44.965 45.100 -0.093 0.000 0.684 157 G HN 0.553 nan 8.290 nan 0.000 0.489 158 Q N 0.989 120.748 119.800 -0.068 0.000 2.314 158 Q HA 0.558 4.898 4.340 0.000 0.000 0.258 158 Q C 0.180 176.129 176.000 -0.085 0.000 0.954 158 Q CA -0.393 55.373 55.803 -0.061 0.000 0.890 158 Q CB 0.468 29.182 28.738 -0.040 0.000 1.210 158 Q HN 0.223 nan 8.270 nan 0.000 0.410 159 I N 3.864 124.380 120.570 -0.089 0.000 2.359 159 I HA 0.362 4.532 4.170 0.000 0.000 0.294 159 I C -0.442 175.613 176.117 -0.102 0.000 0.987 159 I CA -0.423 60.811 61.300 -0.110 0.000 1.225 159 I CB 1.217 39.143 38.000 -0.123 0.000 1.366 159 I HN 0.727 nan 8.210 nan 0.000 0.466 160 K N 6.903 127.238 120.400 -0.107 0.000 2.578 160 K HA 0.559 4.879 4.320 0.000 0.000 0.250 160 K C -0.876 175.652 176.600 -0.120 0.000 0.955 160 K CA -0.717 55.503 56.287 -0.110 0.000 0.825 160 K CB 2.555 34.999 32.500 -0.094 0.000 1.151 160 K HN 0.400 nan 8.250 nan 0.000 0.432 161 L N 1.797 122.935 121.223 -0.142 0.000 2.464 161 L HA 0.560 4.900 4.340 0.000 0.000 0.264 161 L C 0.430 177.228 176.870 -0.121 0.000 1.199 161 L CA -0.156 54.599 54.840 -0.142 0.000 0.818 161 L CB 0.638 42.591 42.059 -0.177 0.000 1.102 161 L HN 0.799 nan 8.230 nan 0.000 0.473 162 A N 0.782 123.552 122.820 -0.083 0.000 2.533 162 A HA 0.691 5.011 4.320 0.000 0.000 0.293 162 A C -1.675 175.837 177.584 -0.120 0.000 1.228 162 A CA -0.328 51.565 52.037 -0.241 0.000 0.689 162 A CB 1.850 20.631 19.000 -0.365 0.000 1.303 162 A HN 0.616 nan 8.150 nan 0.000 0.444 163 D N -0.904 119.212 120.400 -0.473 0.000 2.474 163 D HA 0.394 5.034 4.640 0.000 0.000 0.234 163 D C -0.993 175.207 176.300 -0.167 0.000 1.323 163 D CA -0.197 53.708 54.000 -0.158 0.000 0.915 163 D CB -0.020 40.646 40.800 -0.223 0.000 1.487 163 D HN 0.185 nan 8.370 nan 0.000 0.524 164 F N 0.880 120.864 119.950 0.056 0.000 2.754 164 F HA 0.292 4.819 4.527 0.000 0.000 0.297 164 F C 2.217 178.058 175.800 0.069 0.000 1.122 164 F CA 0.284 58.324 58.000 0.068 0.000 1.400 164 F CB 0.228 39.222 39.000 -0.009 0.000 1.117 164 F HN 0.504 nan 8.300 nan 0.000 0.587 165 G N 1.609 110.501 108.800 0.153 0.000 2.225 165 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 165 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 165 G C -0.030 174.785 174.900 -0.142 0.000 1.024 165 G CA 0.050 45.011 45.100 -0.231 0.000 0.784 165 G HN 0.321 nan 8.290 nan 0.000 0.507 166 L N -0.270 120.940 121.223 -0.022 0.000 2.334 166 L HA 0.787 5.127 4.340 0.000 0.000 0.275 166 L C 0.849 177.672 176.870 -0.078 0.000 1.036 166 L CA -0.478 54.322 54.840 -0.067 0.000 0.807 166 L CB 1.687 43.696 42.059 -0.083 0.000 1.231 166 L HN 0.289 nan 8.230 nan 0.000 0.438 167 A N 2.983 125.750 122.820 -0.088 0.000 2.248 167 A HA 0.852 5.172 4.320 0.000 0.000 0.316 167 A C -0.642 176.888 177.584 -0.091 0.000 1.101 167 A CA -0.517 51.469 52.037 -0.086 0.000 0.875 167 A CB 1.382 20.334 19.000 -0.080 0.000 1.207 167 A HN 0.622 nan 8.150 nan 0.000 0.504 168 R N 0.295 120.737 120.500 -0.098 0.000 2.522 168 R HA 0.443 4.784 4.340 0.000 0.000 0.283 168 R C -2.152 174.089 176.300 -0.098 0.000 1.074 168 R CA -0.401 55.642 56.100 -0.094 0.000 0.925 168 R CB 1.013 31.249 30.300 -0.106 0.000 1.205 168 R HN 0.692 nan 8.270 nan 0.000 0.436 169 I N 5.015 125.548 120.570 -0.061 0.000 2.359 169 I HA 0.234 4.405 4.170 0.000 0.000 0.284 169 I C -0.390 175.726 176.117 -0.000 0.000 1.018 169 I CA -1.073 60.199 61.300 -0.047 0.000 1.173 169 I CB 0.918 38.897 38.000 -0.035 0.000 1.326 169 I HN 0.410 nan 8.210 nan 0.000 0.462 170 Y N 5.584 125.758 120.300 -0.209 0.000 2.465 170 Y HA 0.174 4.724 4.550 0.000 0.000 0.331 170 Y C 0.628 176.401 175.900 -0.212 0.000 1.102 170 Y CA 0.250 58.211 58.100 -0.231 0.000 1.358 170 Y CB 0.862 39.118 38.460 -0.340 0.000 1.213 170 Y HN 0.509 nan 8.280 nan 0.000 0.525 171 S N 5.323 120.699 115.700 -0.540 0.000 2.616 171 S HA 0.490 4.961 4.470 0.000 0.000 0.277 171 S C -0.906 173.215 174.600 -0.799 0.000 1.234 171 S CA -0.474 57.472 58.200 -0.424 0.000 1.028 171 S CB 0.271 63.340 63.200 -0.219 0.000 0.988 171 S HN 0.484 nan 8.310 nan 0.000 0.522 172 F N 2.582 122.330 119.950 -0.336 0.000 2.397 172 F HA 0.320 4.847 4.527 0.000 0.000 0.331 172 F C 0.760 176.461 175.800 -0.165 0.000 1.090 172 F CA -0.557 57.271 58.000 -0.287 0.000 1.065 172 F CB 1.019 39.974 39.000 -0.075 0.000 1.184 172 F HN 0.417 nan 8.300 nan 0.000 0.499 173 Q N 5.294 125.229 119.800 0.226 0.000 2.288 173 Q HA 0.396 4.736 4.340 0.000 0.000 0.258 173 Q C -0.293 175.794 176.000 0.145 0.000 0.957 173 Q CA -0.242 55.655 55.803 0.155 0.000 0.919 173 Q CB 1.748 30.596 28.738 0.184 0.000 1.185 173 Q HN 0.905 nan 8.270 nan 0.000 0.408 174 M N 1.148 120.798 119.600 0.083 0.000 4.159 174 M HA -0.189 4.291 4.480 0.000 0.000 0.156 174 M C 0.239 176.563 176.300 0.039 0.000 1.507 174 M CA 0.745 56.077 55.300 0.053 0.000 1.104 174 M CB -0.908 31.721 32.600 0.048 0.000 1.325 174 M HN 1.048 nan 8.290 nan 0.000 0.198 175 A N 4.082 126.917 122.820 0.026 0.000 2.028 175 A HA -0.261 4.059 4.320 0.000 0.000 0.296 175 A C 1.051 178.645 177.584 0.017 0.000 3.464 175 A CA 2.339 54.387 52.037 0.017 0.000 1.008 175 A CB -1.023 17.984 19.000 0.011 0.000 0.658 175 A HN 1.151 nan 8.150 nan 0.000 0.482 176 L N 1.774 123.002 121.223 0.008 0.000 2.869 176 L HA 0.062 4.402 4.340 0.000 0.000 0.240 176 L C 0.152 177.030 176.870 0.013 0.000 1.448 176 L CA 0.813 55.655 54.840 0.003 0.000 1.158 176 L CB -2.230 39.821 42.059 -0.014 0.000 1.497 176 L HN 0.553 nan 8.230 nan 0.000 0.447 177 T N 1.159 115.735 114.554 0.037 0.000 2.926 177 T HA 0.272 4.622 4.350 0.000 0.000 0.307 177 T C 0.373 175.121 174.700 0.080 0.000 1.059 177 T CA 0.020 62.166 62.100 0.077 0.000 1.122 177 T CB 0.898 69.800 68.868 0.056 0.000 0.972 177 T HN 0.729 nan 8.240 nan 0.000 0.545 178 S N 0.355 116.148 115.700 0.155 0.000 2.556 178 S HA 0.456 4.926 4.470 0.000 0.000 0.280 178 S C -0.614 174.155 174.600 0.282 0.000 1.141 178 S CA -1.159 57.134 58.200 0.155 0.000 0.883 178 S CB 0.188 63.451 63.200 0.105 0.000 1.103 178 S HN 0.682 nan 8.310 nan 0.000 0.453 179 V N 0.845 120.860 119.914 0.169 0.000 3.051 179 V HA 0.864 4.984 4.120 0.000 0.000 0.306 179 V C 0.451 176.687 176.094 0.237 0.000 1.083 179 V CA -0.454 61.933 62.300 0.145 0.000 1.104 179 V CB 0.981 32.838 31.823 0.058 0.000 1.027 179 V HN 1.204 nan 8.190 nan 0.000 0.483 180 V N 2.335 122.361 119.914 0.186 0.000 2.969 180 V HA 0.515 4.635 4.120 0.000 0.000 0.304 180 V C -0.514 175.579 176.094 -0.002 0.000 1.192 180 V CA -0.404 62.013 62.300 0.195 0.000 0.962 180 V CB 2.485 34.608 31.823 0.499 0.000 1.045 180 V HN 0.863 nan 8.190 nan 0.000 0.428 181 V N 3.925 123.804 119.914 -0.059 0.000 2.743 181 V HA 0.436 4.556 4.120 0.000 0.000 0.301 181 V C 0.669 176.573 176.094 -0.316 0.000 1.057 181 V CA 0.248 62.461 62.300 -0.145 0.000 1.006 181 V CB 2.024 33.797 31.823 -0.083 0.000 1.024 181 V HN 1.042 nan 8.190 nan 0.000 0.473 182 T N 4.735 119.038 114.554 -0.418 0.000 2.775 182 T HA 0.250 4.600 4.350 0.000 0.000 0.287 182 T C 0.485 175.051 174.700 -0.224 0.000 0.909 182 T CA -0.152 61.571 62.100 -0.628 0.000 1.081 182 T CB -0.338 68.023 68.868 -0.845 0.000 0.891 182 T HN 0.646 nan 8.240 nan 0.000 0.544 183 L N 2.005 123.086 121.223 -0.237 0.000 2.766 183 L HA 0.498 4.838 4.340 0.000 0.000 0.242 183 L C 1.156 178.132 176.870 0.178 0.000 1.136 183 L CA -0.655 54.205 54.840 0.033 0.000 0.933 183 L CB -0.077 42.014 42.059 0.054 0.000 1.241 183 L HN 0.455 nan 8.230 nan 0.000 0.522 184 W N 0.281 121.573 121.300 -0.014 0.000 2.632 184 W HA -0.043 4.617 4.660 0.000 0.000 0.248 184 W C 0.851 177.175 176.519 -0.325 0.000 1.259 184 W CA 0.484 57.711 57.345 -0.196 0.000 1.288 184 W CB -1.028 28.199 29.460 -0.388 0.000 1.136 184 W HN 0.388 nan 8.180 nan 0.000 0.640 185 Y N -0.861 119.666 120.300 0.378 0.000 2.531 185 Y HA 0.281 4.831 4.550 0.000 0.000 0.249 185 Y C 1.135 177.247 175.900 0.354 0.000 1.168 185 Y CA -0.664 57.643 58.100 0.345 0.000 1.226 185 Y CB -0.241 38.351 38.460 0.221 0.000 1.177 185 Y HN -0.366 nan 8.280 nan 0.000 0.527 186 R N 1.477 122.164 120.500 0.311 0.000 2.340 186 R HA 0.523 4.863 4.340 0.000 0.000 0.300 186 R C 0.341 176.582 176.300 -0.098 0.000 1.069 186 R CA -0.297 55.890 56.100 0.145 0.000 0.984 186 R CB 0.814 31.151 30.300 0.063 0.000 1.003 186 R HN 0.194 nan 8.270 nan 0.000 0.459 187 A N 5.423 128.110 122.820 -0.221 0.000 2.448 187 A HA 0.159 4.479 4.320 0.000 0.000 0.239 187 A C -1.566 175.466 177.584 -0.920 0.000 1.080 187 A CA -1.137 50.401 52.037 -0.832 0.000 0.779 187 A CB 0.040 18.832 19.000 -0.346 0.000 1.026 187 A HN 0.515 nan 8.150 nan 0.000 0.499 188 P HA -0.194 nan 4.420 nan 0.000 0.214 188 P C 0.994 177.770 177.300 -0.873 0.000 1.163 188 P CA 1.929 64.272 63.100 -1.262 0.000 0.883 188 P CB -0.047 30.403 31.700 -2.084 0.000 0.788 189 E N -0.562 119.164 120.200 -0.790 0.000 2.136 189 E HA -0.185 4.165 4.350 0.000 0.000 0.202 189 E C 1.821 178.056 176.600 -0.609 0.000 1.019 189 E CA 1.483 57.528 56.400 -0.592 0.000 0.819 189 E CB -1.161 28.249 29.700 -0.482 0.000 0.739 189 E HN 0.125 nan 8.360 nan 0.000 0.458 190 V N 1.187 120.779 119.914 -0.537 0.000 2.446 190 V HA -0.149 3.971 4.120 0.000 0.000 0.244 190 V C 2.299 178.263 176.094 -0.218 0.000 1.039 190 V CA 1.123 63.188 62.300 -0.392 0.000 1.045 190 V CB -0.407 31.322 31.823 -0.157 0.000 0.681 190 V HN 0.204 nan 8.190 nan 0.000 0.459 191 L N -0.685 120.376 121.223 -0.269 0.000 2.131 191 L HA -0.138 4.202 4.340 0.000 0.000 0.210 191 L C 2.257 179.055 176.870 -0.120 0.000 1.092 191 L CA 0.975 55.715 54.840 -0.167 0.000 0.759 191 L CB -0.421 41.504 42.059 -0.225 0.000 0.903 191 L HN 0.298 nan 8.230 nan 0.000 0.435 192 L N -0.549 120.546 121.223 -0.213 0.000 2.492 192 L HA -0.018 4.322 4.340 0.000 0.000 0.223 192 L C 1.131 177.957 176.870 -0.073 0.000 1.132 192 L CA 1.038 55.805 54.840 -0.121 0.000 0.850 192 L CB -0.696 41.222 42.059 -0.234 0.000 0.966 192 L HN 0.335 nan 8.230 nan 0.000 0.454 193 Q N -1.214 118.512 119.800 -0.124 0.000 2.475 193 Q HA -0.241 4.099 4.340 0.000 0.000 0.280 193 Q C 1.020 176.992 176.000 -0.048 0.000 1.234 193 Q CA 0.539 56.352 55.803 0.017 0.000 0.873 193 Q CB -1.764 27.061 28.738 0.146 0.000 1.256 193 Q HN 0.544 nan 8.270 nan 0.000 0.475 194 S N -1.146 114.386 115.700 -0.281 0.000 2.612 194 S HA 0.131 4.601 4.470 0.000 0.000 0.193 194 S C 0.749 175.178 174.600 -0.285 0.000 0.898 194 S CA 0.351 58.448 58.200 -0.171 0.000 0.872 194 S CB 0.327 63.431 63.200 -0.161 0.000 0.843 194 S HN 0.383 nan 8.310 nan 0.000 0.611 195 S N -0.296 115.128 115.700 -0.461 0.000 2.713 195 S HA 0.556 5.026 4.470 0.000 0.000 0.283 195 S C -1.246 172.822 174.600 -0.887 0.000 1.161 195 S CA -0.502 57.453 58.200 -0.410 0.000 0.999 195 S CB 0.454 63.511 63.200 -0.238 0.000 1.039 195 S HN 0.444 nan 8.310 nan 0.000 0.548 196 Y N 0.280 120.550 120.300 -0.050 0.000 2.979 196 Y HA 0.409 4.959 4.550 0.000 0.000 0.251 196 Y C 0.574 176.455 175.900 -0.031 0.000 1.092 196 Y CA -0.446 57.631 58.100 -0.039 0.000 1.206 196 Y CB -0.362 38.082 38.460 -0.028 0.000 1.254 196 Y HN 0.768 nan 8.280 nan 0.000 0.625 197 A N -0.110 122.728 122.820 0.029 0.000 2.310 197 A HA 0.272 4.592 4.320 0.000 0.000 0.260 197 A C 1.659 179.232 177.584 -0.019 0.000 1.112 197 A CA 0.631 52.672 52.037 0.006 0.000 0.804 197 A CB 0.191 19.177 19.000 -0.023 0.000 1.081 197 A HN 0.305 nan 8.150 nan 0.000 0.499 198 T N 0.945 115.455 114.554 -0.073 0.000 2.721 198 T HA -0.090 4.260 4.350 0.000 0.000 0.268 198 T C -0.757 173.861 174.700 -0.136 0.000 1.038 198 T CA 2.422 64.412 62.100 -0.184 0.000 1.145 198 T CB -1.061 67.585 68.868 -0.369 0.000 0.858 198 T HN 0.546 nan 8.240 nan 0.000 0.459 199 P HA -0.026 nan 4.420 nan 0.000 0.222 199 P C 1.542 178.891 177.300 0.082 0.000 1.142 199 P CA 0.303 63.412 63.100 0.015 0.000 0.788 199 P CB -0.145 31.565 31.700 0.017 0.000 0.767 200 V N 0.549 120.497 119.914 0.055 0.000 2.250 200 V HA -0.315 3.805 4.120 0.000 0.000 0.250 200 V C 1.913 178.124 176.094 0.195 0.000 1.060 200 V CA 2.355 64.713 62.300 0.096 0.000 1.030 200 V CB -0.931 30.934 31.823 0.071 0.000 0.643 200 V HN 0.155 nan 8.190 nan 0.000 0.445 201 D N -0.820 119.702 120.400 0.204 0.000 2.178 201 D HA -0.128 4.512 4.640 0.000 0.000 0.201 201 D C 1.994 178.423 176.300 0.214 0.000 0.980 201 D CA 1.063 55.215 54.000 0.252 0.000 0.842 201 D CB -0.157 40.872 40.800 0.381 0.000 0.948 201 D HN 0.364 nan 8.370 nan 0.000 0.472 202 L N 0.236 121.584 121.223 0.208 0.000 2.093 202 L HA -0.117 4.224 4.340 0.000 0.000 0.208 202 L C 2.347 179.291 176.870 0.123 0.000 1.085 202 L CA 1.028 55.960 54.840 0.153 0.000 0.755 202 L CB -0.227 41.916 42.059 0.139 0.000 0.904 202 L HN 0.229 nan 8.230 nan 0.000 0.435 203 W N 0.394 121.731 121.300 0.061 0.000 2.317 203 W HA -0.272 4.388 4.660 0.000 0.000 0.318 203 W C 2.463 179.052 176.519 0.117 0.000 1.227 203 W CA 2.058 59.437 57.345 0.057 0.000 1.269 203 W CB -0.437 29.018 29.460 -0.008 0.000 1.155 203 W HN 0.181 nan 8.180 nan 0.000 0.484 204 S N 0.819 116.659 115.700 0.234 0.000 2.374 204 S HA -0.268 4.202 4.470 0.000 0.000 0.227 204 S C 1.926 176.589 174.600 0.105 0.000 1.037 204 S CA 2.237 60.575 58.200 0.229 0.000 1.024 204 S CB -1.291 62.053 63.200 0.240 0.000 0.861 204 S HN 0.377 nan 8.310 nan 0.000 0.456 205 V N 1.800 121.744 119.914 0.050 0.000 2.427 205 V HA 0.007 4.127 4.120 0.000 0.000 0.248 205 V C 2.127 178.250 176.094 0.048 0.000 1.051 205 V CA 2.131 64.445 62.300 0.024 0.000 1.048 205 V CB -1.445 30.373 31.823 -0.009 0.000 0.666 205 V HN 0.429 nan 8.190 nan 0.000 0.456 206 G N -0.998 107.785 108.800 -0.028 0.000 2.422 206 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 206 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 206 G C 1.638 176.516 174.900 -0.038 0.000 1.146 206 G CA 1.249 46.332 45.100 -0.028 0.000 0.769 206 G HN 0.600 nan 8.290 nan 0.000 0.547 207 C N 0.175 119.417 119.300 -0.097 0.000 2.413 207 C HA 0.035 4.496 4.460 0.000 0.000 0.277 207 C C 2.800 177.892 174.990 0.170 0.000 1.265 207 C CA 0.466 59.492 59.018 0.014 0.000 1.752 207 C CB -0.898 26.942 27.740 0.168 0.000 1.998 207 C HN 0.474 nan 8.230 nan 0.000 0.489 208 I N -0.537 120.157 120.570 0.206 0.000 2.235 208 I HA -0.118 4.052 4.170 0.000 0.000 0.241 208 I C 2.422 178.679 176.117 0.233 0.000 1.085 208 I CA 1.089 62.508 61.300 0.198 0.000 1.378 208 I CB -0.588 37.464 38.000 0.087 0.000 1.076 208 I HN 0.179 nan 8.210 nan 0.000 0.415 209 F N 2.334 122.305 119.950 0.035 0.000 2.063 209 F HA -0.363 4.164 4.527 0.000 0.000 0.298 209 F C 2.489 178.392 175.800 0.171 0.000 1.109 209 F CA 1.526 59.569 58.000 0.072 0.000 1.212 209 F CB -1.063 37.953 39.000 0.027 0.000 0.973 209 F HN 0.093 nan 8.300 nan 0.000 0.480 210 A N -0.128 122.785 122.820 0.155 0.000 1.873 210 A HA -0.301 4.019 4.320 0.000 0.000 0.218 210 A C 2.235 179.891 177.584 0.120 0.000 1.193 210 A CA 1.936 53.982 52.037 0.015 0.000 0.629 210 A CB -1.253 17.665 19.000 -0.137 0.000 0.826 210 A HN 0.547 nan 8.150 nan 0.000 0.447 211 E N -1.018 119.250 120.200 0.113 0.000 2.401 211 E HA -0.121 4.229 4.350 0.000 0.000 0.199 211 E C 1.864 178.536 176.600 0.120 0.000 1.023 211 E CA 0.737 57.206 56.400 0.115 0.000 0.859 211 E CB -0.167 29.630 29.700 0.162 0.000 0.780 211 E HN 0.698 nan 8.360 nan 0.000 0.523 212 M N -0.923 118.758 119.600 0.135 0.000 2.287 212 M HA -0.028 4.452 4.480 0.000 0.000 0.266 212 M C 1.339 177.606 176.300 -0.056 0.000 1.079 212 M CA 0.921 56.245 55.300 0.041 0.000 1.146 212 M CB 0.022 32.633 32.600 0.019 0.000 1.374 212 M HN 0.152 nan 8.290 nan 0.000 0.435 213 F N 0.254 120.236 119.950 0.054 0.000 2.259 213 F HA -0.055 4.472 4.527 0.000 0.000 0.298 213 F C 2.430 178.227 175.800 -0.005 0.000 1.088 213 F CA 1.113 59.119 58.000 0.011 0.000 1.358 213 F CB -0.294 38.666 39.000 -0.066 0.000 1.040 213 F HN 0.023 nan 8.300 nan 0.000 0.505 214 R N -0.108 120.491 120.500 0.165 0.000 2.100 214 R HA 0.102 4.442 4.340 0.000 0.000 0.220 214 R C 0.607 176.937 176.300 0.050 0.000 1.091 214 R CA 0.378 56.527 56.100 0.082 0.000 0.986 214 R CB -0.166 30.157 30.300 0.040 0.000 0.888 214 R HN 0.050 nan 8.270 nan 0.000 0.444 215 R N 0.461 120.993 120.500 0.053 0.000 3.758 215 R HA -0.177 4.164 4.340 0.000 0.000 0.299 215 R C -0.691 175.627 176.300 0.030 0.000 1.182 215 R CA 0.795 56.917 56.100 0.038 0.000 0.809 215 R CB -1.279 29.030 30.300 0.015 0.000 1.249 215 R HN 0.034 nan 8.270 nan 0.000 0.497 216 K N -0.268 120.149 120.400 0.028 0.000 2.570 216 K HA 0.330 4.650 4.320 0.000 0.000 0.256 216 K C -2.950 173.640 176.600 -0.016 0.000 0.939 216 K CA -2.184 54.105 56.287 0.004 0.000 0.833 216 K CB 1.437 33.927 32.500 -0.016 0.000 1.318 216 K HN -0.333 nan 8.250 nan 0.000 0.433 217 P HA -0.103 nan 4.420 nan 0.000 0.264 217 P C 0.208 177.379 177.300 -0.216 0.000 1.179 217 P CA -0.177 62.891 63.100 -0.053 0.000 0.763 217 P CB 0.465 32.142 31.700 -0.039 0.000 0.806 218 L N 4.695 125.748 121.223 -0.283 0.000 1.982 218 L HA 0.131 4.472 4.340 0.000 0.000 0.206 218 L C 0.433 176.962 176.870 -0.569 0.000 1.078 218 L CA 1.721 56.253 54.840 -0.513 0.000 0.749 218 L CB -0.895 40.693 42.059 -0.784 0.000 0.894 218 L HN 0.154 nan 8.230 nan 0.000 0.436 219 F N 1.824 121.623 119.950 -0.252 0.000 2.375 219 F HA 0.427 4.954 4.527 0.000 0.000 0.362 219 F C 0.270 175.762 175.800 -0.514 0.000 1.129 219 F CA -0.473 57.367 58.000 -0.267 0.000 1.154 219 F CB 0.133 39.074 39.000 -0.098 0.000 1.205 219 F HN 0.018 nan 8.300 nan 0.000 0.513 220 R N 2.344 122.532 120.500 -0.520 0.000 2.477 220 R HA 0.499 4.839 4.340 0.000 0.000 0.285 220 R C 0.320 176.371 176.300 -0.414 0.000 1.415 220 R CA -0.527 54.822 56.100 -1.252 0.000 1.446 220 R CB 0.925 30.249 30.300 -1.627 0.000 1.110 220 R HN 0.745 nan 8.270 nan 0.000 0.590 221 G N 0.063 108.837 108.800 -0.044 0.000 2.557 221 G HA2 0.239 4.199 3.960 0.000 0.000 0.302 221 G HA3 0.239 4.199 3.960 0.000 0.000 0.302 221 G C 0.649 175.864 174.900 0.526 0.000 1.311 221 G CA -0.497 44.716 45.100 0.189 0.000 1.030 221 G HN 0.366 nan 8.290 nan 0.000 0.509 222 S N -2.242 113.594 115.700 0.227 0.000 2.520 222 S HA 0.295 4.765 4.470 0.000 0.000 0.219 222 S C 0.867 175.591 174.600 0.207 0.000 1.028 222 S CA 0.692 59.062 58.200 0.283 0.000 0.921 222 S CB -0.018 63.175 63.200 -0.011 0.000 0.844 222 S HN 1.208 nan 8.310 nan 0.000 0.495 223 S N 1.132 116.924 115.700 0.153 0.000 2.595 223 S HA 0.432 4.902 4.470 0.000 0.000 0.281 223 S C 0.362 175.035 174.600 0.122 0.000 1.117 223 S CA -0.153 58.120 58.200 0.121 0.000 0.873 223 S CB 1.648 64.898 63.200 0.085 0.000 1.108 223 S HN 0.154 nan 8.310 nan 0.000 0.477 224 D N 1.203 121.664 120.400 0.101 0.000 2.133 224 D HA -0.165 4.475 4.640 0.000 0.000 0.195 224 D C 1.758 178.120 176.300 0.103 0.000 0.997 224 D CA 1.445 55.495 54.000 0.084 0.000 0.840 224 D CB -0.731 40.111 40.800 0.069 0.000 0.947 224 D HN 0.331 nan 8.370 nan 0.000 0.452 225 V N 0.947 120.945 119.914 0.139 0.000 2.453 225 V HA -0.195 3.926 4.120 0.000 0.000 0.247 225 V C 2.082 178.307 176.094 0.219 0.000 1.048 225 V CA 2.269 64.705 62.300 0.227 0.000 1.049 225 V CB -0.418 31.517 31.823 0.186 0.000 0.672 225 V HN 0.074 nan 8.190 nan 0.000 0.457 226 D N -0.845 119.638 120.400 0.137 0.000 2.117 226 D HA -0.216 4.424 4.640 0.000 0.000 0.198 226 D C 2.102 178.451 176.300 0.082 0.000 0.982 226 D CA 1.540 55.602 54.000 0.104 0.000 0.828 226 D CB -0.078 40.761 40.800 0.065 0.000 0.967 226 D HN 0.445 nan 8.370 nan 0.000 0.464 227 Q N 0.033 119.883 119.800 0.083 0.000 2.050 227 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 227 Q C 2.293 178.258 176.000 -0.059 0.000 0.980 227 Q CA 1.223 57.054 55.803 0.047 0.000 0.840 227 Q CB -0.534 28.253 28.738 0.081 0.000 0.898 227 Q HN 0.390 nan 8.270 nan 0.000 0.424 228 L N -0.616 120.570 121.223 -0.062 0.000 2.081 228 L HA -0.205 4.135 4.340 0.000 0.000 0.212 228 L C 2.138 178.905 176.870 -0.171 0.000 1.080 228 L CA 1.287 56.011 54.840 -0.193 0.000 0.754 228 L CB -0.916 41.032 42.059 -0.186 0.000 0.893 228 L HN 0.474 nan 8.230 nan 0.000 0.433 229 G N -0.170 108.641 108.800 0.018 0.000 2.511 229 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 229 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 229 G C 1.552 176.447 174.900 -0.009 0.000 1.218 229 G CA 0.574 45.722 45.100 0.080 0.000 0.788 229 G HN 0.167 nan 8.290 nan 0.000 0.560 230 K N 0.502 120.892 120.400 -0.018 0.000 2.052 230 K HA -0.151 4.169 4.320 0.000 0.000 0.215 230 K C 2.433 178.959 176.600 -0.123 0.000 1.053 230 K CA 1.204 57.482 56.287 -0.015 0.000 0.934 230 K CB -0.888 31.631 32.500 0.032 0.000 0.717 230 K HN 0.406 nan 8.250 nan 0.000 0.450 231 I N 1.259 121.577 120.570 -0.421 0.000 2.118 231 I HA -0.299 3.871 4.170 0.000 0.000 0.241 231 I C 2.445 178.375 176.117 -0.311 0.000 1.070 231 I CA 1.256 62.052 61.300 -0.841 0.000 1.327 231 I CB -0.396 37.192 38.000 -0.687 0.000 1.034 231 I HN 0.032 nan 8.210 nan 0.000 0.405 232 L N 0.017 121.140 121.223 -0.166 0.000 2.042 232 L HA -0.279 4.061 4.340 0.000 0.000 0.210 232 L C 2.167 179.048 176.870 0.018 0.000 1.076 232 L CA 1.510 56.329 54.840 -0.035 0.000 0.749 232 L CB -0.977 41.065 42.059 -0.027 0.000 0.893 232 L HN 0.366 nan 8.230 nan 0.000 0.432 233 D N -0.345 120.066 120.400 0.018 0.000 2.190 233 D HA -0.175 4.465 4.640 0.000 0.000 0.200 233 D C 2.111 178.442 176.300 0.052 0.000 0.992 233 D CA 1.468 55.494 54.000 0.043 0.000 0.854 233 D CB 0.020 40.837 40.800 0.029 0.000 0.936 233 D HN 0.256 nan 8.370 nan 0.000 0.462 234 V N 1.822 121.755 119.914 0.031 0.000 2.326 234 V HA -0.124 3.996 4.120 0.000 0.000 0.237 234 V C 2.562 178.736 176.094 0.135 0.000 1.044 234 V CA 0.963 63.289 62.300 0.043 0.000 1.035 234 V CB -0.431 31.382 31.823 -0.015 0.000 0.675 234 V HN 0.158 nan 8.190 nan 0.000 0.470 235 I N -0.152 120.504 120.570 0.144 0.000 2.567 235 I HA 0.305 4.475 4.170 0.000 0.000 0.257 235 I C 1.055 177.240 176.117 0.113 0.000 1.184 235 I CA 1.054 62.443 61.300 0.149 0.000 1.451 235 I CB -0.989 37.130 38.000 0.198 0.000 1.089 235 I HN 0.437 nan 8.210 nan 0.000 0.441 236 G N 1.592 110.447 108.800 0.091 0.000 2.716 236 G HA2 -0.212 3.749 3.960 0.000 0.000 0.686 236 G HA3 -0.212 3.749 3.960 0.000 0.000 0.686 236 G C -0.813 174.121 174.900 0.058 0.000 1.337 236 G CA -0.337 44.808 45.100 0.075 0.000 0.829 236 G HN 0.444 nan 8.290 nan 0.000 0.599 237 L N 4.138 125.396 121.223 0.058 0.000 2.698 237 L HA 0.311 4.651 4.340 0.000 0.000 0.272 237 L C -0.291 176.580 176.870 0.002 0.000 1.154 237 L CA -0.564 54.306 54.840 0.049 0.000 0.964 237 L CB -0.192 41.904 42.059 0.061 0.000 1.272 237 L HN 0.620 nan 8.230 nan 0.000 0.483 238 P HA 0.093 nan 4.420 nan 0.000 0.273 238 P C -0.121 177.145 177.300 -0.057 0.000 1.258 238 P CA -0.343 62.678 63.100 -0.130 0.000 0.802 238 P CB 0.305 31.730 31.700 -0.459 0.000 1.040 239 G N -0.348 108.426 108.800 -0.044 0.000 2.444 239 G HA2 0.079 4.039 3.960 0.000 0.000 0.268 239 G HA3 0.079 4.039 3.960 0.000 0.000 0.268 239 G C 0.864 175.762 174.900 -0.003 0.000 1.203 239 G CA -0.191 44.899 45.100 -0.016 0.000 0.835 239 G HN 0.526 nan 8.290 nan 0.000 0.543 240 E N 0.321 120.514 120.200 -0.011 0.000 2.187 240 E HA -0.239 4.111 4.350 0.000 0.000 0.199 240 E C 2.214 178.835 176.600 0.034 0.000 1.004 240 E CA 2.152 58.547 56.400 -0.010 0.000 0.813 240 E CB 0.001 29.680 29.700 -0.035 0.000 0.736 240 E HN 0.801 nan 8.360 nan 0.000 0.468 241 E N -0.901 119.314 120.200 0.024 0.000 2.511 241 E HA -0.078 4.272 4.350 0.000 0.000 0.196 241 E C 0.732 177.357 176.600 0.042 0.000 1.066 241 E CA 0.750 57.169 56.400 0.033 0.000 0.871 241 E CB 0.217 29.930 29.700 0.021 0.000 0.863 241 E HN 0.260 nan 8.360 nan 0.000 0.520 242 D N -0.436 119.986 120.400 0.038 0.000 2.449 242 D HA -0.000 4.640 4.640 0.000 0.000 0.210 242 D C -0.297 176.015 176.300 0.019 0.000 1.094 242 D CA -0.038 53.971 54.000 0.014 0.000 0.846 242 D CB 0.349 41.124 40.800 -0.042 0.000 1.003 242 D HN 0.186 nan 8.370 nan 0.000 0.504 243 W N 3.652 124.863 121.300 -0.149 0.000 2.381 243 W HA 0.290 4.950 4.660 0.000 0.000 0.329 243 W C -2.332 174.180 176.519 -0.011 0.000 1.157 243 W CA -1.558 55.724 57.345 -0.105 0.000 1.240 243 W CB 1.198 30.565 29.460 -0.155 0.000 1.199 243 W HN -0.167 nan 8.180 nan 0.000 0.579 244 P HA 0.263 nan 4.420 nan 0.000 0.284 244 P C 0.199 177.652 177.300 0.254 0.000 1.258 244 P CA -0.229 62.999 63.100 0.214 0.000 0.824 244 P CB 2.089 33.842 31.700 0.089 0.000 1.038 245 R N 2.217 122.803 120.500 0.143 0.000 2.187 245 R HA -0.214 4.126 4.340 0.000 0.000 0.215 245 R C 1.812 178.175 176.300 0.105 0.000 1.106 245 R CA 2.563 58.727 56.100 0.106 0.000 0.869 245 R CB -1.604 28.735 30.300 0.064 0.000 0.789 245 R HN 0.603 nan 8.270 nan 0.000 0.447 246 D N -0.174 120.274 120.400 0.081 0.000 2.600 246 D HA -0.258 4.382 4.640 0.000 0.000 0.194 246 D C 0.165 176.521 176.300 0.094 0.000 1.040 246 D CA 2.188 56.232 54.000 0.073 0.000 0.871 246 D CB -0.458 40.381 40.800 0.065 0.000 0.973 246 D HN 0.140 nan 8.370 nan 0.000 0.470 247 V N -0.034 119.956 119.914 0.125 0.000 3.202 247 V HA -0.203 3.917 4.120 0.000 0.000 0.258 247 V C 1.409 177.592 176.094 0.149 0.000 1.750 247 V CA 0.670 63.069 62.300 0.164 0.000 1.639 247 V CB 0.003 32.001 31.823 0.290 0.000 0.838 247 V HN 0.469 nan 8.190 nan 0.000 0.434 248 A N 6.625 129.522 122.820 0.128 0.000 1.969 248 A HA 0.091 4.411 4.320 0.000 0.000 0.218 248 A C 1.003 178.658 177.584 0.117 0.000 1.169 248 A CA 1.165 53.260 52.037 0.097 0.000 0.635 248 A CB -0.145 18.904 19.000 0.081 0.000 0.810 248 A HN 0.790 nan 8.150 nan 0.000 0.445 249 L N 1.999 123.357 121.223 0.224 0.000 2.321 249 L HA 0.294 4.634 4.340 0.000 0.000 0.272 249 L C -2.366 174.767 176.870 0.438 0.000 1.050 249 L CA -2.069 52.957 54.840 0.311 0.000 0.893 249 L CB 1.491 43.855 42.059 0.509 0.000 1.272 249 L HN 0.156 nan 8.230 nan 0.000 0.435 250 P HA 0.122 nan 4.420 nan 0.000 0.276 250 P C 0.335 177.207 177.300 -0.713 0.000 1.244 250 P CA -0.620 62.331 63.100 -0.249 0.000 0.801 250 P CB 1.361 32.940 31.700 -0.203 0.000 1.006 251 R N 1.510 121.100 120.500 -1.517 0.000 2.133 251 R HA -0.229 4.112 4.340 0.000 0.000 0.247 251 R C 2.264 178.209 176.300 -0.592 0.000 1.151 251 R CA 2.443 57.638 56.100 -1.508 0.000 0.971 251 R CB -0.474 29.209 30.300 -1.028 0.000 0.866 251 R HN 0.568 nan 8.270 nan 0.000 0.447 252 Q N -0.996 118.539 119.800 -0.441 0.000 2.364 252 Q HA -0.075 4.265 4.340 0.000 0.000 0.209 252 Q C 1.716 177.520 176.000 -0.326 0.000 0.977 252 Q CA 1.314 56.936 55.803 -0.301 0.000 0.885 252 Q CB -0.156 28.441 28.738 -0.236 0.000 0.941 252 Q HN 0.345 nan 8.270 nan 0.000 0.464 253 A N 0.274 122.834 122.820 -0.433 0.000 2.119 253 A HA 0.102 4.422 4.320 0.000 0.000 0.217 253 A C 0.148 177.247 177.584 -0.808 0.000 1.153 253 A CA 0.439 52.087 52.037 -0.649 0.000 0.692 253 A CB -0.139 18.345 19.000 -0.859 0.000 0.799 253 A HN 0.312 nan 8.150 nan 0.000 0.458 254 F N -1.489 118.329 119.950 -0.220 0.000 2.556 254 F HA 0.471 4.998 4.527 0.000 0.000 0.327 254 F C 0.838 176.545 175.800 -0.154 0.000 1.059 254 F CA -1.079 56.843 58.000 -0.129 0.000 0.953 254 F CB 0.795 39.785 39.000 -0.016 0.000 1.227 254 F HN 0.061 nan 8.300 nan 0.000 0.478 255 H N -0.383 118.776 119.070 0.149 0.000 2.597 255 H HA 0.085 4.641 4.556 0.000 0.000 0.370 255 H C 0.819 176.189 175.328 0.070 0.000 1.281 255 H CA 0.386 56.477 56.048 0.071 0.000 1.422 255 H CB 1.705 31.505 29.762 0.063 0.000 1.524 255 H HN 0.654 nan 8.280 nan 0.000 0.607 256 S N 0.568 116.385 115.700 0.195 0.000 2.421 256 S HA -0.068 4.402 4.470 0.000 0.000 0.224 256 S C 0.347 175.008 174.600 0.102 0.000 1.035 256 S CA 0.003 58.269 58.200 0.110 0.000 0.953 256 S CB 0.031 63.273 63.200 0.071 0.000 0.810 256 S HN 0.410 nan 8.310 nan 0.000 0.497 257 K N 2.782 123.242 120.400 0.100 0.000 4.087 257 K HA -0.127 4.193 4.320 0.000 0.000 0.326 257 K C 0.692 177.329 176.600 0.061 0.000 0.766 257 K CA 0.921 57.242 56.287 0.057 0.000 0.874 257 K CB -1.562 30.949 32.500 0.019 0.000 1.805 257 K HN 0.586 nan 8.250 nan 0.000 0.371 258 S N 0.332 116.064 115.700 0.052 0.000 3.762 258 S HA -0.226 4.244 4.470 0.000 0.000 0.627 258 S C 0.213 174.852 174.600 0.066 0.000 2.389 258 S CA 1.289 59.523 58.200 0.058 0.000 3.978 258 S CB -0.880 62.360 63.200 0.067 0.000 0.234 258 S HN 1.663 nan 8.310 nan 0.000 0.960 259 A N -0.187 122.682 122.820 0.081 0.000 1.888 259 A HA 0.349 4.669 4.320 0.000 0.000 0.234 259 A C -0.379 177.273 177.584 0.112 0.000 2.715 259 A CA -0.192 51.900 52.037 0.091 0.000 2.097 259 A CB -0.689 18.353 19.000 0.070 0.000 0.367 259 A HN 0.495 nan 8.150 nan 0.000 0.946 260 Q N 1.568 121.462 119.800 0.157 0.000 2.326 260 Q HA 0.109 4.449 4.340 0.000 0.000 0.314 260 Q C -1.919 174.209 176.000 0.214 0.000 1.091 260 Q CA -0.386 55.540 55.803 0.205 0.000 0.974 260 Q CB 0.523 29.488 28.738 0.378 0.000 1.220 260 Q HN 0.530 nan 8.270 nan 0.000 0.398 261 P HA -0.070 nan 4.420 nan 0.000 0.269 261 P C 0.484 177.812 177.300 0.047 0.000 1.263 261 P CA 0.066 63.186 63.100 0.034 0.000 0.813 261 P CB 0.350 32.023 31.700 -0.044 0.000 0.868 262 I N 4.910 125.564 120.570 0.139 0.000 2.290 262 I HA -0.296 3.874 4.170 0.000 0.000 0.253 262 I C 2.059 178.217 176.117 0.068 0.000 1.112 262 I CA 1.722 63.163 61.300 0.234 0.000 1.377 262 I CB -0.634 37.409 38.000 0.071 0.000 1.060 262 I HN 0.445 nan 8.210 nan 0.000 0.428 263 E N 1.136 121.273 120.200 -0.106 0.000 2.401 263 E HA -0.283 4.067 4.350 0.000 0.000 0.199 263 E C 1.630 178.062 176.600 -0.281 0.000 1.023 263 E CA 1.308 57.592 56.400 -0.193 0.000 0.859 263 E CB -0.646 28.946 29.700 -0.180 0.000 0.780 263 E HN 0.750 nan 8.360 nan 0.000 0.523 264 K N -0.567 119.531 120.400 -0.502 0.000 2.476 264 K HA 0.078 4.398 4.320 0.000 0.000 0.196 264 K C 0.277 176.360 176.600 -0.862 0.000 1.025 264 K CA 0.111 55.994 56.287 -0.673 0.000 1.138 264 K CB 0.092 32.135 32.500 -0.761 0.000 0.860 264 K HN 0.020 nan 8.250 nan 0.000 0.515 265 F N -0.265 119.616 119.950 -0.115 0.000 2.268 265 F HA 0.173 4.700 4.527 0.000 0.000 0.262 265 F C 0.630 176.336 175.800 -0.157 0.000 0.910 265 F CA -0.657 57.261 58.000 -0.136 0.000 1.142 265 F CB 0.335 39.235 39.000 -0.166 0.000 1.229 265 F HN -0.288 nan 8.300 nan 0.000 0.781 266 V N 3.323 123.234 119.914 -0.004 0.000 2.055 266 V HA 0.117 4.238 4.120 0.000 0.000 0.248 266 V C 0.223 176.201 176.094 -0.192 0.000 1.476 266 V CA -0.476 61.742 62.300 -0.136 0.000 1.417 266 V CB -1.705 29.937 31.823 -0.302 0.000 1.465 266 V HN 0.388 nan 8.190 nan 0.000 0.502 267 T N -0.172 114.329 114.554 -0.089 0.000 2.905 267 T HA 0.108 4.458 4.350 0.000 0.000 0.299 267 T C 0.491 175.154 174.700 -0.062 0.000 1.024 267 T CA 0.243 62.294 62.100 -0.082 0.000 1.151 267 T CB 0.144 68.994 68.868 -0.029 0.000 0.987 267 T HN 0.733 nan 8.240 nan 0.000 0.535 268 D N -0.805 119.541 120.400 -0.090 0.000 3.077 268 D HA -0.157 4.483 4.640 0.000 0.000 0.212 268 D C 0.210 176.440 176.300 -0.118 0.000 1.125 268 D CA 0.930 54.911 54.000 -0.031 0.000 0.970 268 D CB -1.616 39.247 40.800 0.104 0.000 1.110 268 D HN 0.862 nan 8.370 nan 0.000 0.419 269 I N 1.045 121.307 120.570 -0.513 0.000 3.138 269 I HA 0.068 4.238 4.170 0.000 0.000 0.288 269 I C 0.712 176.650 176.117 -0.298 0.000 1.148 269 I CA -0.001 60.758 61.300 -0.902 0.000 1.315 269 I CB 0.500 37.719 38.000 -1.302 0.000 1.426 269 I HN 0.061 nan 8.210 nan 0.000 0.615 270 D N 3.395 123.709 120.400 -0.144 0.000 2.440 270 D HA 0.088 4.728 4.640 0.000 0.000 0.258 270 D C 0.276 176.553 176.300 -0.039 0.000 1.092 270 D CA -0.535 53.461 54.000 -0.007 0.000 1.016 270 D CB 1.308 42.189 40.800 0.135 0.000 1.141 270 D HN 0.633 nan 8.370 nan 0.000 0.552 271 E N -0.377 119.825 120.200 0.004 0.000 2.051 271 E HA -0.126 4.224 4.350 0.000 0.000 0.192 271 E C 2.134 178.763 176.600 0.048 0.000 0.991 271 E CA 0.623 57.025 56.400 0.003 0.000 0.799 271 E CB 0.014 29.720 29.700 0.011 0.000 0.748 271 E HN 0.431 nan 8.360 nan 0.000 0.449 272 L N -0.104 121.195 121.223 0.127 0.000 2.191 272 L HA -0.092 4.248 4.340 0.000 0.000 0.212 272 L C 2.378 179.395 176.870 0.245 0.000 1.103 272 L CA 1.021 56.006 54.840 0.242 0.000 0.769 272 L CB -0.317 41.916 42.059 0.289 0.000 0.908 272 L HN 0.284 nan 8.230 nan 0.000 0.438 273 G N -0.655 108.202 108.800 0.096 0.000 2.395 273 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 273 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 273 G C 1.595 176.332 174.900 -0.271 0.000 1.177 273 G CA 0.331 45.290 45.100 -0.236 0.000 0.794 273 G HN 0.187 nan 8.290 nan 0.000 0.532 274 K N 0.348 120.606 120.400 -0.237 0.000 2.089 274 K HA -0.240 4.080 4.320 0.000 0.000 0.210 274 K C 2.076 178.601 176.600 -0.126 0.000 1.048 274 K CA 2.020 58.171 56.287 -0.226 0.000 0.926 274 K CB -0.267 32.139 32.500 -0.156 0.000 0.714 274 K HN 0.270 nan 8.250 nan 0.000 0.448 275 D N 0.295 120.677 120.400 -0.030 0.000 2.092 275 D HA -0.191 4.450 4.640 0.000 0.000 0.193 275 D C 1.916 178.212 176.300 -0.006 0.000 0.994 275 D CA 1.035 55.069 54.000 0.057 0.000 0.828 275 D CB -0.135 40.797 40.800 0.220 0.000 0.963 275 D HN 0.159 nan 8.370 nan 0.000 0.450 276 L N 0.153 121.260 121.223 -0.193 0.000 2.046 276 L HA -0.042 4.298 4.340 0.000 0.000 0.208 276 L C 2.207 179.025 176.870 -0.086 0.000 1.077 276 L CA 1.345 55.971 54.840 -0.357 0.000 0.747 276 L CB -1.141 40.510 42.059 -0.680 0.000 0.896 276 L HN 0.229 nan 8.230 nan 0.000 0.432 277 L N -0.403 120.779 121.223 -0.068 0.000 1.956 277 L HA -0.244 4.096 4.340 0.000 0.000 0.216 277 L C 2.358 179.174 176.870 -0.090 0.000 1.073 277 L CA 2.124 56.905 54.840 -0.098 0.000 0.762 277 L CB -0.971 40.860 42.059 -0.380 0.000 0.889 277 L HN 0.307 nan 8.230 nan 0.000 0.433 278 L N -0.841 120.332 121.223 -0.083 0.000 2.191 278 L HA -0.223 4.117 4.340 0.000 0.000 0.212 278 L C 2.491 179.364 176.870 0.004 0.000 1.103 278 L CA 1.234 56.055 54.840 -0.031 0.000 0.769 278 L CB -0.613 41.443 42.059 -0.005 0.000 0.908 278 L HN 0.301 nan 8.230 nan 0.000 0.438 279 K N -0.897 119.507 120.400 0.007 0.000 2.283 279 K HA -0.085 4.235 4.320 0.000 0.000 0.202 279 K C 2.028 178.653 176.600 0.042 0.000 1.048 279 K CA 0.892 57.204 56.287 0.042 0.000 0.948 279 K CB -0.052 32.483 32.500 0.058 0.000 0.742 279 K HN 0.393 nan 8.250 nan 0.000 0.458 280 C N -0.230 119.069 119.300 -0.000 0.000 2.602 280 C HA 0.092 4.552 4.460 0.000 0.000 0.282 280 C C 1.307 176.241 174.990 -0.093 0.000 1.313 280 C CA -0.315 58.690 59.018 -0.022 0.000 1.699 280 C CB -0.389 27.315 27.740 -0.060 0.000 2.124 280 C HN 0.281 nan 8.230 nan 0.000 0.509 281 L N 2.811 123.891 121.223 -0.239 0.000 3.163 281 L HA 0.061 4.401 4.340 0.000 0.000 0.261 281 L C 0.986 177.910 176.870 0.091 0.000 1.313 281 L CA 0.886 55.456 54.840 -0.450 0.000 1.111 281 L CB -1.782 40.069 42.059 -0.346 0.000 1.511 281 L HN 0.519 nan 8.230 nan 0.000 0.419 282 T N -5.089 109.622 114.554 0.261 0.000 2.756 282 T HA 0.187 4.537 4.350 0.000 0.000 0.290 282 T C 1.063 175.997 174.700 0.390 0.000 0.985 282 T CA -0.664 61.622 62.100 0.310 0.000 0.955 282 T CB 0.649 69.628 68.868 0.186 0.000 0.930 282 T HN 0.092 nan 8.240 nan 0.000 0.451 283 F N 3.488 123.549 119.950 0.184 0.000 2.085 283 F HA -0.142 4.385 4.527 0.000 0.000 0.299 283 F C 1.206 176.936 175.800 -0.118 0.000 1.096 283 F CA 1.561 59.518 58.000 -0.072 0.000 1.227 283 F CB -0.194 38.709 39.000 -0.161 0.000 0.983 283 F HN 0.648 nan 8.300 nan 0.000 0.482 284 N N 1.730 120.621 118.700 0.318 0.000 2.405 284 N HA 0.058 4.798 4.740 0.000 0.000 0.260 284 N C -1.779 173.788 175.510 0.094 0.000 1.152 284 N CA -1.956 51.205 53.050 0.185 0.000 0.948 284 N CB 0.840 39.405 38.487 0.129 0.000 1.111 284 N HN 0.058 nan 8.380 nan 0.000 0.485 285 P HA -0.154 nan 4.420 nan 0.000 0.218 285 P C 0.760 178.077 177.300 0.028 0.000 1.148 285 P CA 1.080 64.187 63.100 0.012 0.000 0.822 285 P CB 0.249 31.917 31.700 -0.053 0.000 0.784 286 A N 0.862 123.699 122.820 0.028 0.000 1.929 286 A HA -0.100 4.220 4.320 0.000 0.000 0.216 286 A C 1.875 179.487 177.584 0.046 0.000 1.176 286 A CA 1.144 53.198 52.037 0.029 0.000 0.628 286 A CB -0.820 18.195 19.000 0.026 0.000 0.816 286 A HN 0.166 nan 8.150 nan 0.000 0.444 287 K N -0.059 120.377 120.400 0.059 0.000 2.745 287 K HA 0.133 4.453 4.320 0.000 0.000 0.223 287 K C 0.152 176.804 176.600 0.086 0.000 1.057 287 K CA -0.092 56.236 56.287 0.070 0.000 1.217 287 K CB -0.018 32.524 32.500 0.071 0.000 0.993 287 K HN 0.324 nan 8.250 nan 0.000 0.478 288 R N 1.548 122.099 120.500 0.085 0.000 2.562 288 R HA 0.297 4.637 4.340 0.000 0.000 0.298 288 R C -0.261 176.095 176.300 0.094 0.000 0.961 288 R CA -0.632 55.529 56.100 0.102 0.000 0.881 288 R CB 1.053 31.424 30.300 0.118 0.000 1.159 288 R HN 0.141 nan 8.270 nan 0.000 0.450 289 I N 2.539 123.168 120.570 0.099 0.000 3.003 289 I HA -0.104 4.067 4.170 0.000 0.000 0.294 289 I C 0.180 176.364 176.117 0.112 0.000 1.237 289 I CA 0.868 62.233 61.300 0.108 0.000 1.417 289 I CB 0.852 38.917 38.000 0.108 0.000 1.340 289 I HN 0.726 nan 8.210 nan 0.000 0.594 290 S N 4.899 120.678 115.700 0.133 0.000 2.646 290 S HA 0.540 5.011 4.470 0.000 0.000 0.276 290 S C 0.924 175.628 174.600 0.173 0.000 1.222 290 S CA -0.095 58.195 58.200 0.150 0.000 1.014 290 S CB 1.671 64.975 63.200 0.173 0.000 0.991 290 S HN 0.818 nan 8.310 nan 0.000 0.533 291 A N 2.637 125.577 122.820 0.200 0.000 1.845 291 A HA -0.018 4.302 4.320 0.000 0.000 0.215 291 A C 1.940 179.609 177.584 0.142 0.000 1.195 291 A CA 1.877 54.008 52.037 0.157 0.000 0.616 291 A CB -1.743 17.372 19.000 0.191 0.000 0.832 291 A HN 1.127 nan 8.150 nan 0.000 0.443 292 Y N 1.884 122.226 120.300 0.071 0.000 2.062 292 Y HA -0.346 4.204 4.550 0.000 0.000 0.276 292 Y C 2.702 178.651 175.900 0.081 0.000 1.189 292 Y CA 2.430 60.565 58.100 0.059 0.000 1.130 292 Y CB -0.429 38.070 38.460 0.064 0.000 0.959 292 Y HN 0.336 nan 8.280 nan 0.000 0.499 293 S N 0.526 116.381 115.700 0.259 0.000 2.355 293 S HA -0.171 4.300 4.470 0.000 0.000 0.222 293 S C 2.311 177.009 174.600 0.163 0.000 1.031 293 S CA 0.993 59.310 58.200 0.195 0.000 0.993 293 S CB -1.089 62.257 63.200 0.244 0.000 0.859 293 S HN 0.657 nan 8.310 nan 0.000 0.453 294 A N 1.780 124.703 122.820 0.172 0.000 1.948 294 A HA -0.114 4.207 4.320 0.000 0.000 0.220 294 A C 2.088 179.885 177.584 0.354 0.000 1.177 294 A CA 1.374 53.540 52.037 0.214 0.000 0.636 294 A CB -0.814 18.266 19.000 0.133 0.000 0.815 294 A HN 0.366 nan 8.150 nan 0.000 0.449 295 L N -0.063 121.250 121.223 0.150 0.000 2.079 295 L HA -0.080 4.260 4.340 0.000 0.000 0.210 295 L C 2.292 179.316 176.870 0.256 0.000 1.081 295 L CA 2.258 57.110 54.840 0.020 0.000 0.752 295 L CB -0.743 41.177 42.059 -0.232 0.000 0.896 295 L HN 0.329 nan 8.230 nan 0.000 0.433 296 S N -2.094 113.709 115.700 0.171 0.000 2.593 296 S HA -0.000 4.470 4.470 0.000 0.000 0.217 296 S C 0.725 175.494 174.600 0.281 0.000 0.966 296 S CA -0.351 57.953 58.200 0.173 0.000 0.914 296 S CB -0.560 62.646 63.200 0.010 0.000 0.776 296 S HN 0.445 nan 8.310 nan 0.000 0.523 297 H N 2.531 121.771 119.070 0.282 0.000 2.871 297 H HA 0.057 4.613 4.556 0.000 0.000 0.355 297 H C -2.326 173.094 175.328 0.154 0.000 1.092 297 H CA -0.961 55.202 56.048 0.191 0.000 1.420 297 H CB 0.889 30.741 29.762 0.150 0.000 1.400 297 H HN -0.079 nan 8.280 nan 0.000 0.604 298 P HA -0.108 nan 4.420 nan 0.000 0.236 298 P C 0.602 177.948 177.300 0.077 0.000 1.172 298 P CA 0.745 63.783 63.100 -0.103 0.000 0.759 298 P CB -0.373 31.182 31.700 -0.241 0.000 0.843 299 Y N -0.248 120.116 120.300 0.107 0.000 2.395 299 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 299 Y C 0.517 176.238 175.900 -0.299 0.000 1.123 299 Y CA 0.862 58.864 58.100 -0.163 0.000 1.227 299 Y CB -0.280 37.908 38.460 -0.455 0.000 1.012 299 Y HN -0.196 nan 8.280 nan 0.000 0.552 300 F N 1.757 121.837 119.950 0.218 0.000 2.461 300 F HA 0.387 4.914 4.527 0.000 0.000 0.321 300 F C 0.362 176.157 175.800 -0.008 0.000 1.203 300 F CA -0.938 57.077 58.000 0.025 0.000 1.238 300 F CB -0.438 38.648 39.000 0.145 0.000 1.528 300 F HN -0.073 nan 8.300 nan 0.000 0.554 301 Q N 0.000 119.836 119.800 0.060 0.000 2.315 301 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 301 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 301 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 301 Q HN 0.000 nan 8.270 nan 0.000 0.481