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_A 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 4.618 4.340 0.009 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 0.875 121.175 120.300 0.000 0.000 2.571 13 Y HA 0.306 4.861 4.550 0.009 0.000 0.341 13 Y C -1.049 174.855 175.900 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 0.185 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 4.912 4.350 0.009 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 2.783 122.102 119.300 0.031 0.000 2.597 15 C HA 0.098 4.564 4.460 0.009 0.000 0.412 15 C C 1.690 176.707 174.990 0.045 0.000 1.348 15 C CA 0.215 59.227 59.018 -0.008 0.000 1.769 15 C CB -0.081 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 0.140 120.107 119.914 0.088 0.000 3.426 16 V HA 0.665 4.791 4.120 0.009 0.000 0.271 16 V C 0.349 176.497 176.094 0.091 0.000 1.530 16 V CA 0.682 63.042 62.300 0.101 0.000 1.021 16 V CB -0.825 31.096 31.823 0.163 0.000 0.824 16 V HN 1.345 nan 8.190 nan 0.000 0.432 17 A N 1.216 124.113 122.820 0.129 0.000 2.581 17 A HA 0.610 4.935 4.320 0.009 0.000 0.294 17 A C -1.023 176.747 177.584 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 19.746 19.000 0.054 0.000 1.282 17 A HN 0.662 nan 8.150 nan 0.000 0.417 18 E N 1.675 122.025 120.200 0.249 0.000 2.180 18 E HA 0.521 4.876 4.350 0.009 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 0.525 30.174 29.700 -0.086 0.000 1.056 18 E HN 0.487 nan 8.360 nan 0.000 0.407 19 I N 2.913 123.387 120.570 -0.161 0.000 2.226 19 I HA -0.029 4.147 4.170 0.009 0.000 0.245 19 I C 1.265 177.284 176.117 -0.163 0.000 1.100 19 I CA 1.678 62.888 61.300 -0.150 0.000 1.374 19 I CB -0.211 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 -0.161 108.515 108.800 -0.206 0.000 2.320 20 G HA2 0.306 4.271 3.960 0.009 0.000 0.296 20 G HA3 0.306 4.271 3.960 0.009 0.000 0.296 20 G C -1.774 173.005 174.900 -0.200 0.000 1.306 20 G CA -0.598 44.397 45.100 -0.174 0.000 0.836 20 G HN 0.077 nan 8.290 nan 0.000 0.517 21 E N -0.841 119.273 120.200 -0.143 0.000 2.256 21 E HA 0.689 5.044 4.350 0.009 0.000 0.268 21 E C 0.160 176.702 176.600 -0.097 0.000 0.877 21 E CA -0.144 56.183 56.400 -0.123 0.000 0.757 21 E CB 1.656 31.296 29.700 -0.100 0.000 1.183 21 E HN 1.199 nan 8.360 nan 0.000 0.418 22 G N 1.761 110.504 108.800 -0.095 0.000 2.726 22 G HA2 0.428 4.393 3.960 0.009 0.000 0.198 22 G HA3 0.428 4.393 3.960 0.009 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 0.092 4.417 4.320 0.009 0.000 0.220 23 A C 0.669 177.969 177.584 -0.474 0.000 1.185 23 A CA 1.620 53.382 52.037 -0.459 0.000 0.639 23 A CB -0.802 17.764 19.000 -0.723 0.000 0.820 23 A HN 0.592 nan 8.150 nan 0.000 0.451 24 Y N -0.678 119.603 120.300 -0.033 0.000 2.331 24 Y HA 0.529 5.085 4.550 0.010 0.000 0.338 24 Y C 1.584 177.465 175.900 -0.033 0.000 0.992 24 Y CA -1.170 56.911 58.100 -0.031 0.000 1.121 24 Y CB 0.084 38.518 38.460 -0.043 0.000 1.184 24 Y HN 0.319 nan 8.280 nan 0.000 0.469 25 G N 3.784 112.645 108.800 0.101 0.000 3.615 25 G HA2 -0.266 3.699 3.960 0.009 0.000 0.811 25 G HA3 -0.266 3.699 3.960 0.009 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 -0.597 119.749 120.400 -0.089 0.000 2.156 26 K HA 0.570 4.895 4.320 0.009 0.000 0.254 26 K C -0.661 175.694 176.600 -0.409 0.000 0.950 26 K CA -0.703 55.410 56.287 -0.290 0.000 0.849 26 K CB 2.605 34.855 32.500 -0.418 0.000 1.100 26 K HN 0.464 nan 8.250 nan 0.000 0.434 27 V N 2.439 122.081 119.914 -0.453 0.000 2.628 27 V HA 0.654 4.779 4.120 0.009 0.000 0.306 27 V C -1.533 174.241 176.094 -0.534 0.000 1.045 27 V CA -0.554 61.556 62.300 -0.317 0.000 0.905 27 V CB 0.777 32.623 31.823 0.037 0.000 0.997 27 V HN 0.610 nan 8.190 nan 0.000 0.436 28 F N 3.497 123.461 119.950 0.023 0.000 2.579 28 F HA 0.659 5.192 4.527 0.010 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 1.977 40.978 39.000 0.001 0.000 1.245 28 F HN 0.424 nan 8.300 nan 0.000 0.477 29 K N 1.203 121.693 120.400 0.150 0.000 2.206 29 K HA 0.862 5.188 4.320 0.009 0.000 0.264 29 K C -1.179 175.491 176.600 0.116 0.000 0.967 29 K CA -0.427 55.847 56.287 -0.020 0.000 0.844 29 K CB 1.495 33.885 32.500 -0.184 0.000 1.099 29 K HN 0.840 nan 8.250 nan 0.000 0.441 30 A N 3.320 126.244 122.820 0.173 0.000 2.564 30 A HA 0.646 4.971 4.320 0.009 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 1.014 121.672 120.500 0.263 0.000 2.393 31 R HA 0.302 4.647 4.340 0.009 0.000 0.310 31 R C -1.395 175.056 176.300 0.252 0.000 0.968 31 R CA -0.447 55.765 56.100 0.186 0.000 0.867 31 R CB 1.498 31.854 30.300 0.093 0.000 1.124 31 R HN 0.746 nan 8.270 nan 0.000 0.450 32 D N 4.723 125.259 120.400 0.227 0.000 2.896 32 D HA 0.037 4.683 4.640 0.009 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 0.454 121.683 121.223 0.011 0.000 2.275 33 L HA 0.023 4.368 4.340 0.009 0.000 0.215 33 L C 2.247 179.050 176.870 -0.112 0.000 1.119 33 L CA 0.826 55.634 54.840 -0.053 0.000 0.790 33 L CB -0.850 41.179 42.059 -0.049 0.000 0.919 33 L HN 0.036 nan 8.230 nan 0.000 0.443 34 K N 1.079 121.347 120.400 -0.220 0.000 2.148 34 K HA -0.331 3.994 4.320 0.009 0.000 0.213 34 K C 1.498 178.001 176.600 -0.162 0.000 1.050 34 K CA 2.578 58.691 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 -2.639 115.994 118.700 -0.112 0.000 2.594 35 N HA 0.136 4.882 4.740 0.009 0.000 0.237 35 N C -0.000 175.472 175.510 -0.062 0.000 1.057 35 N CA 0.372 53.372 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 0.171 nan 8.380 nan 0.000 0.451 36 G N -1.620 107.151 108.800 -0.047 0.000 2.326 36 G HA2 0.513 4.478 3.960 0.009 0.000 0.299 36 G HA3 0.513 4.478 3.960 0.009 0.000 0.299 36 G C 0.226 175.105 174.900 -0.035 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 3.023 111.792 108.800 -0.053 0.000 2.720 37 G HA2 -0.028 3.937 3.960 0.009 0.000 0.293 37 G HA3 -0.028 3.937 3.960 0.009 0.000 0.293 37 G C 0.809 175.640 174.900 -0.115 0.000 1.256 37 G CA 1.525 46.567 45.100 -0.096 0.000 0.974 37 G HN 2.644 nan 8.290 nan 0.000 0.551 38 R N 0.256 120.713 120.500 -0.071 0.000 3.674 38 R HA -0.074 4.272 4.340 0.009 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 -0.879 29.494 30.300 0.121 0.000 1.108 38 R HN 0.540 nan 8.270 nan 0.000 0.268 39 F N 2.549 122.598 119.950 0.166 0.000 2.496 39 F HA 0.383 4.916 4.527 0.010 0.000 0.344 39 F C 1.104 177.023 175.800 0.198 0.000 1.155 39 F CA -0.029 58.072 58.000 0.168 0.000 1.302 39 F CB 1.090 40.206 39.000 0.193 0.000 1.159 39 F HN 0.426 nan 8.300 nan 0.000 0.595 40 V N 0.816 120.952 119.914 0.370 0.000 3.188 40 V HA 0.849 4.975 4.120 0.009 0.000 0.305 40 V C -1.444 174.707 176.094 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 4.340 127.220 122.820 0.100 0.000 2.331 41 A HA 0.884 5.210 4.320 0.009 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 1.073 20.152 19.000 0.133 0.000 1.206 41 A HN 0.782 nan 8.150 nan 0.000 0.470 42 L N 2.245 123.580 121.223 0.185 0.000 2.305 42 L HA 0.462 4.807 4.340 0.009 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 1.604 43.784 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 0.415 4.741 4.320 0.009 0.000 0.257 43 K C -0.612 176.091 176.600 0.173 0.000 0.989 43 K CA -0.917 55.490 56.287 0.200 0.000 0.916 43 K CB 1.568 34.170 32.500 0.169 0.000 1.136 43 K HN 0.276 nan 8.250 nan 0.000 0.439 44 R N 1.562 122.174 120.500 0.187 0.000 2.449 44 R HA 0.209 4.554 4.340 0.009 0.000 0.296 44 R C -0.767 175.596 176.300 0.105 0.000 1.047 44 R CA 0.034 56.224 56.100 0.150 0.000 1.018 44 R CB 0.576 30.992 30.300 0.194 0.000 0.962 44 R HN 0.270 nan 8.270 nan 0.000 0.428 45 V N 4.703 124.663 119.914 0.076 0.000 2.612 45 V HA 0.422 4.547 4.120 0.009 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 4.984 4.340 0.009 0.000 0.295 46 R C 0.429 176.745 176.300 0.026 0.000 0.980 46 R CA -0.097 56.023 56.100 0.033 0.000 0.934 46 R CB 2.004 32.324 30.300 0.033 0.000 1.101 46 R HN 0.652 nan 8.270 nan 0.000 0.469 47 V N 0.101 120.027 119.914 0.020 0.000 2.911 47 V HA 0.221 4.346 4.120 0.009 0.000 0.237 47 V C 0.153 176.255 176.094 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 31.698 31.823 0.013 0.000 0.932 47 V HN 0.853 nan 8.190 nan 0.000 0.483 73 H N 4.399 123.172 119.070 -0.496 0.000 2.877 73 H HA 0.338 4.899 4.556 0.009 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 2.006 30.995 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 1.177 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 4.921 4.740 0.009 0.000 0.231 75 N C -0.372 175.045 175.510 -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 39.577 38.487 -0.101 0.000 1.073 75 N HN 0.067 nan 8.380 nan 0.000 0.496 76 V N 0.651 120.476 119.914 -0.149 0.000 2.851 76 V HA 0.163 4.288 4.120 0.009 0.000 0.307 76 V C 0.175 176.195 176.094 -0.124 0.000 1.129 76 V CA -0.881 61.319 62.300 -0.167 0.000 0.932 76 V CB 3.063 34.752 31.823 -0.223 0.000 1.024 76 V HN -0.183 nan 8.190 nan 0.000 0.426 77 V N 5.816 125.657 119.914 -0.122 0.000 2.557 77 V HA 0.118 4.243 4.120 0.009 0.000 0.301 77 V C 0.754 176.813 176.094 -0.058 0.000 1.026 77 V CA 0.408 62.638 62.300 -0.117 0.000 1.137 77 V CB 0.514 32.231 31.823 -0.175 0.000 0.917 77 V HN 0.788 nan 8.190 nan 0.000 0.484 78 R N 4.742 125.177 120.500 -0.108 0.000 2.410 78 R HA 0.399 4.744 4.340 0.009 0.000 0.288 78 R C -0.579 175.646 176.300 -0.125 0.000 1.051 78 R CA -0.905 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 2.905 124.111 121.223 -0.028 0.000 2.331 79 L HA 0.159 4.504 4.340 0.009 0.000 0.278 79 L C -0.077 176.736 176.870 -0.095 0.000 1.106 79 L CA 0.356 54.992 54.840 -0.340 0.000 0.824 79 L CB 0.410 42.289 42.059 -0.300 0.000 1.142 79 L HN 0.580 nan 8.230 nan 0.000 0.443 80 F N 1.518 121.291 119.950 -0.295 0.000 2.437 80 F HA 0.312 4.845 4.527 0.009 0.000 0.288 80 F C 0.733 176.456 175.800 -0.127 0.000 1.085 80 F CA -0.096 57.817 58.000 -0.145 0.000 1.430 80 F CB -0.004 38.945 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 5.113 4.640 0.009 0.000 0.252 81 D C -1.257 174.983 176.300 -0.102 0.000 1.232 81 D CA -0.074 53.920 54.000 -0.011 0.000 0.819 81 D CB 2.858 43.715 40.800 0.095 0.000 1.401 81 D HN -0.319 nan 8.370 nan 0.000 0.429 82 V N 1.334 121.225 119.914 -0.039 0.000 2.467 82 V HA 0.240 4.365 4.120 0.009 0.000 0.260 82 V C -0.108 175.985 176.094 -0.002 0.000 0.963 82 V CA -0.871 61.402 62.300 -0.044 0.000 0.856 82 V CB 0.615 32.416 31.823 -0.037 0.000 1.087 82 V HN 0.628 nan 8.190 nan 0.000 0.467 83 C N 2.274 121.583 119.300 0.014 0.000 2.653 83 C HA 0.340 4.805 4.460 0.009 0.000 0.421 83 C C 1.352 176.357 174.990 0.024 0.000 1.334 83 C CA 0.243 59.285 59.018 0.041 0.000 1.885 83 C CB -0.073 27.710 27.740 0.072 0.000 2.645 83 C HN 0.745 nan 8.230 nan 0.000 0.601 84 T N 3.350 117.918 114.554 0.023 0.000 2.727 84 T HA 0.189 4.545 4.350 0.009 0.000 0.298 84 T C 0.948 175.660 174.700 0.019 0.000 0.942 84 T CA -0.241 61.870 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 2.694 122.620 119.914 0.020 0.000 3.541 85 V HA 0.144 4.269 4.120 0.009 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 -0.528 31.308 31.823 0.021 0.000 0.822 85 V HN 0.973 nan 8.190 nan 0.000 0.462 86 S N -0.335 115.374 115.700 0.015 0.000 2.570 86 S HA 0.566 5.042 4.470 0.009 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 2.664 65.873 63.200 0.014 0.000 1.108 86 S HN 0.069 nan 8.310 nan 0.000 0.456 93 K N 2.156 122.567 120.400 0.019 0.000 2.206 93 K HA 0.799 5.124 4.320 0.009 0.000 0.264 93 K C -0.762 175.852 176.600 0.023 0.000 0.967 93 K CA -0.750 55.551 56.287 0.025 0.000 0.844 93 K CB 1.625 34.141 32.500 0.027 0.000 1.099 93 K HN 0.404 nan 8.250 nan 0.000 0.441 94 L N 0.857 122.096 121.223 0.026 0.000 2.279 94 L HA 0.609 4.954 4.340 0.009 0.000 0.262 94 L C -0.422 176.465 176.870 0.028 0.000 1.019 94 L CA -0.905 53.947 54.840 0.020 0.000 0.823 94 L CB 2.518 44.585 42.059 0.013 0.000 1.358 94 L HN 0.541 nan 8.230 nan 0.000 0.432 95 T N 1.955 116.518 114.554 0.015 0.000 3.170 95 T HA 0.470 4.825 4.350 0.009 0.000 0.315 95 T C -0.648 174.033 174.700 -0.032 0.000 0.967 95 T CA -0.454 61.658 62.100 0.019 0.000 1.024 95 T CB 0.938 69.817 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 5.017 4.340 0.009 0.000 0.281 96 L C -0.234 176.485 176.870 -0.252 0.000 1.070 96 L CA -1.048 53.677 54.840 -0.192 0.000 0.805 96 L CB 1.261 43.239 42.059 -0.136 0.000 1.174 96 L HN 0.321 nan 8.230 nan 0.000 0.434 97 V N 3.302 122.956 119.914 -0.434 0.000 2.384 97 V HA 0.437 4.562 4.120 0.009 0.000 0.287 97 V C -0.370 175.412 176.094 -0.520 0.000 1.020 97 V CA -0.416 61.659 62.300 -0.374 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 1.414 121.257 119.950 -0.179 0.000 2.575 98 F HA 0.495 5.028 4.527 0.010 0.000 0.330 98 F C 0.647 176.191 175.800 -0.427 0.000 1.056 98 F CA -0.894 56.915 58.000 -0.318 0.000 0.964 98 F CB 1.419 40.276 39.000 -0.238 0.000 1.258 98 F HN 0.513 nan 8.300 nan 0.000 0.484 99 E N 0.537 120.456 120.200 -0.467 0.000 2.418 99 E HA 0.136 4.492 4.350 0.009 0.000 0.261 99 E C -1.452 175.155 176.600 0.012 0.000 1.070 99 E CA 0.069 56.201 56.400 -0.447 0.000 0.931 99 E CB 0.553 29.968 29.700 -0.477 0.000 0.954 99 E HN 0.672 nan 8.360 nan 0.000 0.439 100 H N 1.233 120.308 119.070 0.009 0.000 3.046 100 H HA 0.501 5.062 4.556 0.008 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 1.439 31.286 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 4.286 4.120 0.009 0.000 0.308 101 V C -0.546 175.315 176.094 -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 3.541 123.892 120.400 -0.082 0.000 3.085 102 D HA 0.313 4.959 4.640 0.009 0.000 0.243 102 D C 0.043 176.335 176.300 -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 1.263 121.029 119.800 -0.057 0.000 2.599 103 Q HA 0.160 4.506 4.340 0.009 0.000 0.248 103 Q C -2.182 173.791 176.000 -0.046 0.000 0.964 103 Q CA -0.821 54.967 55.803 -0.025 0.000 1.011 103 Q CB 1.217 29.961 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 4.846 4.640 0.009 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 0.778 41.543 40.800 -0.058 0.000 1.278 104 D HN 0.492 nan 8.370 nan 0.000 0.564 105 L N 0.211 121.417 121.223 -0.029 0.000 2.129 105 L HA -0.142 4.204 4.340 0.009 0.000 0.212 105 L C 1.743 178.666 176.870 0.089 0.000 1.087 105 L CA 2.186 57.027 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 4.197 4.350 0.009 0.000 0.260 106 T C 1.763 176.500 174.700 0.062 0.000 1.044 106 T CA 1.986 64.115 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 0.482 115.065 114.554 0.049 0.000 2.803 107 T HA -0.203 4.152 4.350 0.009 0.000 0.269 107 T C 1.784 176.525 174.700 0.069 0.000 1.052 107 T CA 1.371 63.496 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 2.264 122.552 120.300 -0.019 0.000 2.133 108 Y HA 0.059 4.614 4.550 0.009 0.000 0.287 108 Y C 2.101 177.995 175.900 -0.011 0.000 1.134 108 Y CA 1.049 59.140 58.100 -0.015 0.000 1.133 108 Y CB -0.470 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 -0.219 4.126 4.340 0.009 0.000 0.208 109 L C 2.346 179.153 176.870 -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 0.332 120.708 120.400 -0.042 0.000 2.392 110 D HA -0.201 4.445 4.640 0.009 0.000 0.228 110 D C 1.863 178.123 176.300 -0.067 0.000 1.003 110 D CA 0.977 54.956 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 4.353 4.320 0.009 0.000 0.198 111 K C 1.040 177.533 176.600 -0.179 0.000 1.085 111 K CA 0.041 56.248 56.287 -0.133 0.000 0.961 111 K CB 0.760 33.184 32.500 -0.126 0.000 0.971 111 K HN 0.060 nan 8.250 nan 0.000 0.502 112 V N 3.050 122.782 119.914 -0.303 0.000 2.928 112 V HA 0.079 4.204 4.120 0.009 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 -0.162 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 0.208 63.273 63.100 -0.060 0.000 0.763 113 P CB 0.681 32.354 31.700 -0.045 0.000 0.807 114 E N 3.313 123.494 120.200 -0.032 0.000 2.277 114 E HA -0.231 4.124 4.350 0.009 0.000 0.216 114 E C -0.729 175.863 176.600 -0.014 0.000 1.068 114 E CA 2.512 58.900 56.400 -0.020 0.000 0.866 114 E CB -1.531 28.161 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 0.011 177.312 177.300 0.001 0.000 1.151 115 P CA 1.391 64.490 63.100 -0.001 0.000 0.828 115 P CB 0.303 32.004 31.700 0.001 0.000 0.788 116 G N -1.935 106.856 108.800 -0.016 0.000 2.381 116 G HA2 -0.046 3.919 3.960 0.009 0.000 0.672 116 G HA3 -0.046 3.919 3.960 0.009 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 1.892 121.794 119.914 -0.021 0.000 2.694 117 V HA 0.289 4.414 4.120 0.009 0.000 0.306 117 V C -1.360 174.743 176.094 0.015 0.000 1.054 117 V CA -0.009 62.305 62.300 0.024 0.000 1.161 117 V CB 0.936 32.804 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 1.086 178.400 177.300 0.023 0.000 1.230 118 P CA -0.148 62.969 63.100 0.029 0.000 0.776 118 P CB 0.655 32.374 31.700 0.033 0.000 0.888 119 T N 1.071 115.647 114.554 0.036 0.000 2.656 119 T HA -0.278 4.077 4.350 0.009 0.000 0.262 119 T C 1.380 176.108 174.700 0.046 0.000 1.070 119 T CA 1.601 63.739 62.100 0.064 0.000 1.160 119 T CB -0.574 68.344 68.868 0.083 0.000 0.855 119 T HN 0.534 nan 8.240 nan 0.000 0.456 120 E N 0.310 120.522 120.200 0.020 0.000 2.208 120 E HA -0.054 4.301 4.350 0.009 0.000 0.193 120 E C 2.530 179.137 176.600 0.012 0.000 0.988 120 E CA 1.046 57.445 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 4.255 4.350 0.009 0.000 0.265 121 T C 2.109 176.826 174.700 0.027 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 0.997 121.582 120.570 0.025 0.000 2.091 122 I HA -0.264 3.911 4.170 0.009 0.000 0.239 122 I C 2.696 178.898 176.117 0.143 0.000 1.061 122 I CA 1.614 62.930 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 0.199 0.000 2.089 123 K HA -0.312 4.014 4.320 0.009 0.000 0.210 123 K C 1.776 178.542 176.600 0.277 0.000 1.048 123 K CA 2.465 58.905 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 4.518 4.640 0.009 0.000 0.196 124 D C 1.957 178.304 176.300 0.077 0.000 0.985 124 D CA 1.523 55.571 54.000 0.081 0.000 0.826 124 D CB 0.061 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 -0.747 118.865 119.600 0.021 0.000 2.086 125 M HA -0.155 4.331 4.480 0.009 0.000 0.261 125 M C 2.183 178.465 176.300 -0.031 0.000 1.067 125 M CA 1.166 56.442 55.300 -0.041 0.000 1.116 125 M CB -0.312 32.234 32.600 -0.090 0.000 1.348 125 M HN 0.113 nan 8.290 nan 0.000 0.407 126 M N 0.294 119.901 119.600 0.011 0.000 2.089 126 M HA -0.232 4.253 4.480 0.009 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 0.286 120.144 119.950 -0.153 0.000 2.102 127 F HA -0.242 4.290 4.527 0.009 0.000 0.298 127 F C 2.158 177.756 175.800 -0.336 0.000 1.105 127 F CA 2.019 59.713 58.000 -0.511 0.000 1.239 127 F CB -0.473 38.213 39.000 -0.523 0.000 0.991 127 F HN 0.291 nan 8.300 nan 0.000 0.474 128 Q N 0.195 119.918 119.800 -0.129 0.000 2.046 128 Q HA -0.196 4.149 4.340 0.009 0.000 0.200 128 Q C 2.399 178.249 176.000 -0.250 0.000 0.975 128 Q CA 1.786 57.487 55.803 -0.171 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 0.473 121.572 121.223 -0.207 0.000 2.043 129 L HA -0.259 4.086 4.340 0.009 0.000 0.212 129 L C 2.131 178.846 176.870 -0.258 0.000 1.075 129 L CA 1.132 55.846 54.840 -0.211 0.000 0.752 129 L CB -0.074 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 -1.000 120.036 121.223 -0.312 0.000 2.044 130 L HA -0.186 4.159 4.340 0.009 0.000 0.205 130 L C 2.727 179.365 176.870 -0.386 0.000 1.075 130 L CA 1.222 55.868 54.840 -0.324 0.000 0.747 130 L CB -0.396 41.442 42.059 -0.369 0.000 0.903 130 L HN 0.169 nan 8.230 nan 0.000 0.435 131 R N -0.269 119.901 120.500 -0.550 0.000 2.112 131 R HA -0.206 4.139 4.340 0.009 0.000 0.242 131 R C 2.108 178.167 176.300 -0.400 0.000 1.137 131 R CA 1.868 57.675 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 0.449 nan 8.270 nan 0.000 0.435 132 G N 0.558 109.078 108.800 -0.467 0.000 2.448 132 G HA2 -0.205 3.761 3.960 0.009 0.000 0.218 132 G HA3 -0.205 3.761 3.960 0.009 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 1.507 122.551 121.223 -0.299 0.000 1.976 133 L HA -0.035 4.310 4.340 0.009 0.000 0.209 133 L C 2.293 178.948 176.870 -0.359 0.000 1.071 133 L CA 2.579 57.215 54.840 -0.341 0.000 0.746 133 L CB -1.002 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 -1.167 119.118 120.400 -0.193 0.000 2.106 134 D HA -0.348 4.298 4.640 0.009 0.000 0.191 134 D C 2.201 178.524 176.300 0.038 0.000 0.997 134 D CA 1.938 55.924 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 0.589 120.457 119.950 -0.136 0.000 2.120 135 F HA -0.172 4.360 4.527 0.008 0.000 0.300 135 F C 2.015 177.781 175.800 -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 -0.286 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 4.108 4.340 0.009 0.000 0.206 136 L C 2.730 179.564 176.870 -0.059 0.000 1.074 136 L CA 1.364 56.112 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 0.163 119.223 119.070 -0.018 0.000 2.251 137 H HA -0.088 4.473 4.556 0.008 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 -0.903 28.874 29.762 0.025 0.000 1.358 137 H HN 0.349 nan 8.280 nan 0.000 0.488 138 S N 0.054 115.836 115.700 0.137 0.000 2.580 138 S HA -0.024 4.451 4.470 0.009 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 63.841 63.200 0.002 0.000 0.898 138 S HN 0.701 nan 8.310 nan 0.000 0.555 139 H N -0.237 118.745 119.070 -0.146 0.000 3.109 139 H HA -0.150 4.411 4.556 0.009 0.000 0.245 139 H C 0.436 175.697 175.328 -0.111 0.000 1.187 139 H CA 0.726 56.671 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 -1.372 119.138 120.500 0.016 0.000 2.828 140 R HA -0.113 4.233 4.340 0.009 0.000 0.233 140 R C -1.040 175.281 176.300 0.035 0.000 0.821 140 R CA 0.962 57.074 56.100 0.019 0.000 0.563 140 R CB -2.277 28.019 30.300 -0.007 0.000 1.117 140 R HN 0.178 nan 8.270 nan 0.000 0.508 141 V N 1.033 120.987 119.914 0.067 0.000 2.680 141 V HA 0.582 4.708 4.120 0.009 0.000 0.309 141 V C 0.166 176.358 176.094 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 34.160 31.823 0.026 0.000 1.001 141 V HN 0.245 nan 8.190 nan 0.000 0.431 142 V N 2.473 122.466 119.914 0.131 0.000 2.483 142 V HA 0.298 4.424 4.120 0.009 0.000 0.297 142 V C 0.766 176.956 176.094 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 4.444 123.598 119.070 0.140 0.000 2.321 143 H HA -0.061 4.500 4.556 0.008 0.000 0.300 143 H C 1.880 177.259 175.328 0.084 0.000 1.087 143 H CA 2.502 58.593 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 -1.323 119.317 120.500 0.234 0.000 3.995 144 R HA -0.205 4.140 4.340 0.009 0.000 0.445 144 R C -0.464 175.969 176.300 0.223 0.000 0.997 144 R CA 1.395 57.603 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 0.312 120.954 120.400 0.404 0.000 2.861 145 D HA 0.134 4.779 4.640 0.009 0.000 0.357 145 D C -0.370 176.144 176.300 0.357 0.000 1.250 145 D CA -0.285 53.912 54.000 0.329 0.000 0.802 145 D CB 0.237 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 2.065 123.402 121.223 0.190 0.000 2.930 146 L HA 0.120 4.466 4.340 0.009 0.000 0.250 146 L C 0.904 177.657 176.870 -0.195 0.000 1.320 146 L CA 0.237 55.015 54.840 -0.104 0.000 1.163 146 L CB -0.996 41.003 42.059 -0.100 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 4.568 4.320 0.009 0.000 0.245 147 K C -1.725 174.589 176.600 -0.477 0.000 1.024 147 K CA -1.177 54.751 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 0.322 177.528 177.300 -0.156 0.000 1.178 148 P CA 1.029 63.966 63.100 -0.272 0.000 0.766 148 P CB 0.287 31.872 31.700 -0.192 0.000 0.876 149 Q N -0.604 119.106 119.800 -0.151 0.000 2.354 149 Q HA 0.059 4.404 4.340 0.009 0.000 0.203 149 Q C 1.603 177.589 176.000 -0.023 0.000 0.933 149 Q CA 0.746 56.488 55.803 -0.101 0.000 0.901 149 Q CB -0.510 28.155 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 4.790 4.740 0.009 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 0.621 39.218 38.487 0.183 0.000 0.976 150 N HN 0.161 nan 8.380 nan 0.000 0.465 151 I N 2.253 122.797 120.570 -0.043 0.000 2.337 151 I HA 0.259 4.434 4.170 0.009 0.000 0.285 151 I C 0.151 176.229 176.117 -0.065 0.000 1.041 151 I CA -0.476 60.773 61.300 -0.086 0.000 1.199 151 I CB 0.370 38.295 38.000 -0.123 0.000 1.370 151 I HN -0.225 nan 8.210 nan 0.000 0.470 152 L N 6.485 127.673 121.223 -0.059 0.000 2.334 152 L HA 0.598 4.943 4.340 0.009 0.000 0.277 152 L C -0.196 176.612 176.870 -0.103 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 0.658 120.507 119.914 -0.109 0.000 2.577 153 V HA 0.344 4.469 4.120 0.009 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 33.631 31.823 -0.234 0.000 0.998 153 V HN 0.901 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 4.586 4.350 0.009 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 70.226 68.868 -0.028 0.000 1.028 154 T HN 0.820 nan 8.240 nan 0.000 0.523 155 S N 1.403 117.108 115.700 0.008 0.000 2.402 155 S HA -0.183 4.293 4.470 0.009 0.000 0.233 155 S C 2.061 176.672 174.600 0.019 0.000 1.030 155 S CA 1.356 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 4.832 4.470 0.009 0.000 0.224 156 S C 1.793 176.381 174.600 -0.019 0.000 1.029 156 S CA 0.803 59.001 58.200 -0.003 0.000 0.978 156 S CB -0.722 62.474 63.200 -0.006 0.000 0.833 156 S HN 1.153 nan 8.310 nan 0.000 0.466 157 G N 0.797 109.569 108.800 -0.048 0.000 2.227 157 G HA2 -0.183 3.782 3.960 0.009 0.000 0.168 157 G HA3 -0.183 3.782 3.960 0.009 0.000 0.168 157 G C -0.121 174.722 174.900 -0.095 0.000 1.006 157 G CA -0.080 44.964 45.100 -0.093 0.000 0.684 157 G HN 0.552 nan 8.290 nan 0.000 0.489 158 Q N 0.988 120.747 119.800 -0.068 0.000 2.314 158 Q HA 0.558 4.903 4.340 0.009 0.000 0.258 158 Q C 0.181 176.130 176.000 -0.085 0.000 0.954 158 Q CA -0.394 55.372 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 3.865 124.381 120.570 -0.089 0.000 2.359 159 I HA 0.362 4.537 4.170 0.009 0.000 0.294 159 I C -0.442 175.614 176.117 -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 4.884 4.320 0.009 0.000 0.250 160 K C -0.875 175.653 176.600 -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 4.905 4.340 0.009 0.000 0.264 161 L C 0.430 177.228 176.870 -0.121 0.000 1.199 161 L CA -0.155 54.599 54.840 -0.142 0.000 0.818 161 L CB 0.637 42.590 42.059 -0.177 0.000 1.102 161 L HN 0.799 nan 8.230 nan 0.000 0.473 162 A N 0.780 123.550 122.820 -0.083 0.000 2.533 162 A HA 0.691 5.016 4.320 0.009 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 -0.903 119.213 120.400 -0.473 0.000 2.474 163 D HA 0.394 5.039 4.640 0.009 0.000 0.234 163 D C -0.992 175.208 176.300 -0.167 0.000 1.323 163 D CA -0.197 53.708 54.000 -0.158 0.000 0.915 163 D CB -0.021 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 0.880 120.863 119.950 0.056 0.000 2.754 164 F HA 0.292 4.825 4.527 0.010 0.000 0.297 164 F C 2.217 178.059 175.800 0.069 0.000 1.122 164 F CA 0.285 58.325 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 1.608 110.499 108.800 0.153 0.000 2.225 165 G HA2 -0.306 3.660 3.960 0.009 0.000 0.267 165 G HA3 -0.306 3.660 3.960 0.009 0.000 0.267 165 G C -0.029 174.786 174.900 -0.142 0.000 1.024 165 G CA 0.049 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 -0.269 120.940 121.223 -0.022 0.000 2.334 166 L HA 0.787 5.132 4.340 0.009 0.000 0.275 166 L C 0.850 177.673 176.870 -0.078 0.000 1.036 166 L CA -0.477 54.323 54.840 -0.067 0.000 0.807 166 L CB 1.686 43.695 42.059 -0.083 0.000 1.231 166 L HN 0.289 nan 8.230 nan 0.000 0.438 167 A N 2.981 125.748 122.820 -0.088 0.000 2.248 167 A HA 0.852 5.177 4.320 0.009 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 0.295 120.736 120.500 -0.098 0.000 2.522 168 R HA 0.444 4.789 4.340 0.009 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 0.691 nan 8.270 nan 0.000 0.436 169 I N 5.014 125.547 120.570 -0.061 0.000 2.359 169 I HA 0.235 4.410 4.170 0.009 0.000 0.284 169 I C -0.391 175.726 176.117 -0.000 0.000 1.018 169 I CA -1.073 60.199 61.300 -0.047 0.000 1.173 169 I CB 0.919 38.898 38.000 -0.035 0.000 1.326 169 I HN 0.410 nan 8.210 nan 0.000 0.462 170 Y N 5.585 125.759 120.300 -0.210 0.000 2.465 170 Y HA 0.175 4.738 4.550 0.022 0.000 0.331 170 Y C 0.627 176.400 175.900 -0.212 0.000 1.102 170 Y CA 0.248 58.209 58.100 -0.231 0.000 1.358 170 Y CB 0.864 39.120 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 4.966 4.470 0.009 0.000 0.277 171 S C -0.907 173.214 174.600 -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 2.583 122.331 119.950 -0.336 0.000 2.397 172 F HA 0.319 4.848 4.527 0.002 0.000 0.331 172 F C 0.761 176.461 175.800 -0.165 0.000 1.090 172 F CA -0.557 57.271 58.000 -0.287 0.000 1.065 172 F CB 1.018 39.973 39.000 -0.075 0.000 1.184 172 F HN 0.417 nan 8.300 nan 0.000 0.499 173 Q N 5.295 125.231 119.800 0.226 0.000 2.288 173 Q HA 0.396 4.742 4.340 0.009 0.000 0.258 173 Q C -0.293 175.795 176.000 0.145 0.000 0.957 173 Q CA -0.241 55.655 55.803 0.156 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 1.149 120.798 119.600 0.083 0.000 4.159 174 M HA -0.189 4.296 4.480 0.009 0.000 0.156 174 M C 0.238 176.561 176.300 0.039 0.000 1.507 174 M CA 0.745 56.077 55.300 0.054 0.000 1.104 174 M CB -0.908 31.721 32.600 0.048 0.000 1.325 174 M HN 1.047 nan 8.290 nan 0.000 0.198 175 A N 4.081 126.916 122.820 0.026 0.000 2.028 175 A HA -0.261 4.065 4.320 0.009 0.000 0.296 175 A C 1.052 178.646 177.584 0.017 0.000 3.464 175 A CA 2.340 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 1.773 123.001 121.223 0.008 0.000 2.869 176 L HA 0.061 4.406 4.340 0.009 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 -2.231 39.820 42.059 -0.014 0.000 1.497 176 L HN 0.553 nan 8.230 nan 0.000 0.447 177 T N 1.155 115.731 114.554 0.037 0.000 2.926 177 T HA 0.272 4.627 4.350 0.009 0.000 0.307 177 T C 0.374 175.122 174.700 0.080 0.000 1.059 177 T CA 0.020 62.166 62.100 0.077 0.000 1.122 177 T CB 0.899 69.800 68.868 0.056 0.000 0.972 177 T HN 0.728 nan 8.240 nan 0.000 0.545 178 S N 0.354 116.147 115.700 0.155 0.000 2.556 178 S HA 0.456 4.931 4.470 0.009 0.000 0.280 178 S C -0.614 174.156 174.600 0.282 0.000 1.141 178 S CA -1.159 57.134 58.200 0.156 0.000 0.883 178 S CB 0.189 63.452 63.200 0.105 0.000 1.103 178 S HN 0.682 nan 8.310 nan 0.000 0.453 179 V N 0.843 120.858 119.914 0.169 0.000 3.051 179 V HA 0.864 4.989 4.120 0.009 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 0.980 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 4.640 4.120 0.009 0.000 0.304 180 V C -0.513 175.579 176.094 -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 3.923 123.801 119.914 -0.059 0.000 2.743 181 V HA 0.436 4.562 4.120 0.009 0.000 0.301 181 V C 0.668 176.573 176.094 -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 4.728 119.031 114.554 -0.418 0.000 2.775 182 T HA 0.250 4.606 4.350 0.009 0.000 0.287 182 T C 0.484 175.049 174.700 -0.224 0.000 0.909 182 T CA -0.153 61.570 62.100 -0.628 0.000 1.081 182 T CB -0.336 68.025 68.868 -0.845 0.000 0.891 182 T HN 0.646 nan 8.240 nan 0.000 0.544 183 L N 2.006 123.087 121.223 -0.237 0.000 2.766 183 L HA 0.498 4.843 4.340 0.009 0.000 0.242 183 L C 1.154 178.131 176.870 0.178 0.000 1.136 183 L CA -0.655 54.204 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 0.279 121.571 121.300 -0.014 0.000 2.632 184 W HA -0.042 4.619 4.660 0.002 0.000 0.248 184 W C 0.849 177.173 176.519 -0.325 0.000 1.259 184 W CA 0.482 57.709 57.345 -0.196 0.000 1.288 184 W CB -1.027 28.200 29.460 -0.388 0.000 1.136 184 W HN 0.388 nan 8.180 nan 0.000 0.640 185 Y N -0.861 119.665 120.300 0.378 0.000 2.531 185 Y HA 0.281 4.837 4.550 0.010 0.000 0.249 185 Y C 1.134 177.246 175.900 0.354 0.000 1.168 185 Y CA -0.665 57.642 58.100 0.345 0.000 1.226 185 Y CB -0.241 38.352 38.460 0.221 0.000 1.177 185 Y HN -0.366 nan 8.280 nan 0.000 0.527 186 R N 1.477 122.163 120.500 0.311 0.000 2.340 186 R HA 0.523 4.869 4.340 0.009 0.000 0.300 186 R C 0.341 176.582 176.300 -0.098 0.000 1.069 186 R CA -0.298 55.890 56.100 0.145 0.000 0.984 186 R CB 0.815 31.152 30.300 0.063 0.000 1.003 186 R HN 0.194 nan 8.270 nan 0.000 0.459 187 A N 5.421 128.109 122.820 -0.221 0.000 2.448 187 A HA 0.159 4.484 4.320 0.009 0.000 0.239 187 A C -1.566 175.465 177.584 -0.921 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 -0.193 nan 4.420 nan 0.000 0.214 188 P C 0.993 177.770 177.300 -0.873 0.000 1.163 188 P CA 1.929 64.271 63.100 -1.263 0.000 0.883 188 P CB -0.047 30.403 31.700 -2.084 0.000 0.788 189 E N -0.562 119.163 120.200 -0.791 0.000 2.136 189 E HA -0.185 4.171 4.350 0.009 0.000 0.202 189 E C 1.821 178.056 176.600 -0.609 0.000 1.019 189 E CA 1.482 57.527 56.400 -0.592 0.000 0.819 189 E CB -1.160 28.251 29.700 -0.482 0.000 0.739 189 E HN 0.125 nan 8.360 nan 0.000 0.458 190 V N 1.186 120.778 119.914 -0.537 0.000 2.446 190 V HA -0.149 3.976 4.120 0.009 0.000 0.244 190 V C 2.299 178.262 176.094 -0.218 0.000 1.039 190 V CA 1.122 63.187 62.300 -0.392 0.000 1.045 190 V CB -0.406 31.323 31.823 -0.157 0.000 0.681 190 V HN 0.204 nan 8.190 nan 0.000 0.459 191 L N -0.686 120.376 121.223 -0.269 0.000 2.131 191 L HA -0.138 4.207 4.340 0.009 0.000 0.210 191 L C 2.256 179.054 176.870 -0.120 0.000 1.092 191 L CA 0.974 55.714 54.840 -0.167 0.000 0.759 191 L CB -0.420 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 -0.550 120.546 121.223 -0.213 0.000 2.492 192 L HA -0.018 4.327 4.340 0.009 0.000 0.223 192 L C 1.130 177.956 176.870 -0.073 0.000 1.132 192 L CA 1.037 55.804 54.840 -0.121 0.000 0.850 192 L CB -0.695 41.223 42.059 -0.234 0.000 0.966 192 L HN 0.335 nan 8.230 nan 0.000 0.454 193 Q N -1.212 118.513 119.800 -0.124 0.000 2.475 193 Q HA -0.241 4.104 4.340 0.009 0.000 0.280 193 Q C 1.020 176.991 176.000 -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 -1.147 114.385 115.700 -0.281 0.000 2.612 194 S HA 0.131 4.606 4.470 0.009 0.000 0.193 194 S C 0.749 175.179 174.600 -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 -0.295 115.129 115.700 -0.461 0.000 2.713 195 S HA 0.556 5.031 4.470 0.009 0.000 0.283 195 S C -1.245 172.823 174.600 -0.887 0.000 1.161 195 S CA -0.502 57.453 58.200 -0.410 0.000 0.999 195 S CB 0.453 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 0.280 120.549 120.300 -0.050 0.000 2.979 196 Y HA 0.409 4.964 4.550 0.008 0.000 0.251 196 Y C 0.573 176.455 175.900 -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 -0.110 122.727 122.820 0.029 0.000 2.310 197 A HA 0.272 4.598 4.320 0.009 0.000 0.260 197 A C 1.659 179.231 177.584 -0.019 0.000 1.112 197 A CA 0.630 52.670 52.037 0.006 0.000 0.804 197 A CB 0.191 19.178 19.000 -0.023 0.000 1.081 197 A HN 0.305 nan 8.150 nan 0.000 0.499 198 T N 0.944 115.454 114.554 -0.073 0.000 2.721 198 T HA -0.090 4.266 4.350 0.009 0.000 0.268 198 T C -0.758 173.860 174.700 -0.136 0.000 1.038 198 T CA 2.421 64.410 62.100 -0.184 0.000 1.145 198 T CB -1.061 67.586 68.868 -0.370 0.000 0.858 198 T HN 0.545 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 31.566 31.700 0.017 0.000 0.767 200 V N 0.550 120.497 119.914 0.055 0.000 2.250 200 V HA -0.315 3.810 4.120 0.009 0.000 0.250 200 V C 1.913 178.124 176.094 0.195 0.000 1.060 200 V CA 2.356 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 -0.820 119.703 120.400 0.204 0.000 2.178 201 D HA -0.128 4.517 4.640 0.009 0.000 0.201 201 D C 1.994 178.423 176.300 0.214 0.000 0.980 201 D CA 1.065 55.216 54.000 0.252 0.000 0.842 201 D CB -0.158 40.871 40.800 0.381 0.000 0.948 201 D HN 0.364 nan 8.370 nan 0.000 0.472 202 L N 0.237 121.585 121.223 0.209 0.000 2.093 202 L HA -0.117 4.229 4.340 0.009 0.000 0.208 202 L C 2.347 179.291 176.870 0.123 0.000 1.085 202 L CA 1.029 55.961 54.840 0.153 0.000 0.755 202 L CB -0.227 41.915 42.059 0.139 0.000 0.904 202 L HN 0.229 nan 8.230 nan 0.000 0.435 203 W N 0.393 121.730 121.300 0.061 0.000 2.317 203 W HA -0.272 4.392 4.660 0.007 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 4.208 4.470 0.009 0.000 0.227 204 S C 1.926 176.589 174.600 0.105 0.000 1.037 204 S CA 2.237 60.574 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 4.133 4.120 0.009 0.000 0.248 205 V C 2.127 178.250 176.094 0.048 0.000 1.051 205 V CA 2.130 64.444 62.300 0.024 0.000 1.048 205 V CB -1.444 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 -0.996 107.787 108.800 -0.028 0.000 2.422 206 G HA2 -0.239 3.726 3.960 0.009 0.000 0.218 206 G HA3 -0.239 3.726 3.960 0.009 0.000 0.218 206 G C 1.639 176.516 174.900 -0.038 0.000 1.146 206 G CA 1.250 46.333 45.100 -0.028 0.000 0.769 206 G HN 0.600 nan 8.290 nan 0.000 0.547 207 C N 0.174 119.416 119.300 -0.097 0.000 2.413 207 C HA 0.036 4.501 4.460 0.009 0.000 0.277 207 C C 2.800 177.892 174.990 0.170 0.000 1.265 207 C CA 0.465 59.491 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 -0.536 120.158 120.570 0.206 0.000 2.235 208 I HA -0.118 4.057 4.170 0.009 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 2.333 122.304 119.950 0.035 0.000 2.063 209 F HA -0.363 4.169 4.527 0.009 0.000 0.298 209 F C 2.489 178.391 175.800 0.171 0.000 1.109 209 F CA 1.526 59.569 58.000 0.072 0.000 1.212 209 F CB -1.062 37.954 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 4.025 4.320 0.009 0.000 0.218 210 A C 2.235 179.891 177.584 0.120 0.000 1.193 210 A CA 1.934 53.980 52.037 0.015 0.000 0.629 210 A CB -1.252 17.666 19.000 -0.137 0.000 0.826 210 A HN 0.547 nan 8.150 nan 0.000 0.447 211 E N -1.017 119.251 120.200 0.114 0.000 2.401 211 E HA -0.121 4.234 4.350 0.009 0.000 0.199 211 E C 1.865 178.537 176.600 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 -0.029 4.457 4.480 0.009 0.000 0.266 212 M C 1.339 177.606 176.300 -0.055 0.000 1.079 212 M CA 0.922 56.247 55.300 0.041 0.000 1.146 212 M CB 0.021 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 0.252 120.234 119.950 0.054 0.000 2.259 213 F HA -0.055 4.477 4.527 0.008 0.000 0.298 213 F C 2.429 178.227 175.800 -0.005 0.000 1.088 213 F CA 1.111 59.117 58.000 0.011 0.000 1.358 213 F CB -0.293 38.667 39.000 -0.066 0.000 1.040 213 F HN 0.023 nan 8.300 nan 0.000 0.505 214 R N -0.109 120.490 120.500 0.165 0.000 2.100 214 R HA 0.102 4.447 4.340 0.009 0.000 0.220 214 R C 0.607 176.937 176.300 0.050 0.000 1.091 214 R CA 0.376 56.525 56.100 0.082 0.000 0.986 214 R CB -0.166 30.158 30.300 0.040 0.000 0.888 214 R HN 0.050 nan 8.270 nan 0.000 0.444 215 R N 0.463 120.994 120.500 0.053 0.000 3.758 215 R HA -0.177 4.169 4.340 0.009 0.000 0.299 215 R C -0.691 175.627 176.300 0.030 0.000 1.182 215 R CA 0.794 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 -0.269 120.148 120.400 0.028 0.000 2.570 216 K HA 0.330 4.655 4.320 0.009 0.000 0.256 216 K C -2.951 173.640 176.600 -0.016 0.000 0.939 216 K CA -2.182 54.107 56.287 0.004 0.000 0.833 216 K CB 1.436 33.926 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 0.209 177.379 177.300 -0.216 0.000 1.179 217 P CA -0.178 62.890 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 4.693 125.746 121.223 -0.283 0.000 1.982 218 L HA 0.131 4.477 4.340 0.009 0.000 0.206 218 L C 0.433 176.962 176.870 -0.568 0.000 1.078 218 L CA 1.721 56.253 54.840 -0.513 0.000 0.749 218 L CB -0.897 40.692 42.059 -0.784 0.000 0.894 218 L HN 0.154 nan 8.230 nan 0.000 0.436 219 F N 1.826 121.625 119.950 -0.252 0.000 2.375 219 F HA 0.427 4.958 4.527 0.006 0.000 0.362 219 F C 0.271 175.762 175.800 -0.514 0.000 1.129 219 F CA -0.472 57.367 58.000 -0.267 0.000 1.154 219 F CB 0.130 39.071 39.000 -0.098 0.000 1.205 219 F HN 0.018 nan 8.300 nan 0.000 0.513 220 R N 2.343 122.531 120.500 -0.520 0.000 2.477 220 R HA 0.499 4.844 4.340 0.009 0.000 0.285 220 R C 0.319 176.371 176.300 -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 30.248 30.300 -1.628 0.000 1.110 220 R HN 0.745 nan 8.270 nan 0.000 0.590 221 G N 0.064 108.837 108.800 -0.044 0.000 2.557 221 G HA2 0.238 4.204 3.960 0.009 0.000 0.302 221 G HA3 0.238 4.204 3.960 0.009 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 -2.241 113.595 115.700 0.227 0.000 2.520 222 S HA 0.295 4.770 4.470 0.009 0.000 0.219 222 S C 0.868 175.593 174.600 0.208 0.000 1.028 222 S CA 0.692 59.062 58.200 0.283 0.000 0.921 222 S CB -0.019 63.175 63.200 -0.011 0.000 0.844 222 S HN 1.207 nan 8.310 nan 0.000 0.495 223 S N 1.133 116.925 115.700 0.153 0.000 2.595 223 S HA 0.432 4.907 4.470 0.009 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 1.201 121.661 120.400 0.101 0.000 2.133 224 D HA -0.165 4.481 4.640 0.009 0.000 0.195 224 D C 1.758 178.120 176.300 0.103 0.000 0.997 224 D CA 1.441 55.492 54.000 0.084 0.000 0.840 224 D CB -0.730 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 3.931 4.120 0.009 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 -0.417 31.517 31.823 0.186 0.000 0.672 225 V HN 0.073 nan 8.190 nan 0.000 0.457 226 D N -0.844 119.638 120.400 0.137 0.000 2.117 226 D HA -0.216 4.429 4.640 0.009 0.000 0.198 226 D C 2.102 178.451 176.300 0.082 0.000 0.982 226 D CA 1.541 55.604 54.000 0.104 0.000 0.828 226 D CB -0.079 40.760 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 4.292 4.340 0.009 0.000 0.202 227 Q C 2.294 178.258 176.000 -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 -0.617 120.569 121.223 -0.062 0.000 2.081 228 L HA -0.205 4.140 4.340 0.009 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 3.700 3.960 0.009 0.000 0.216 229 G HA3 -0.265 3.700 3.960 0.009 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 0.502 120.891 120.400 -0.018 0.000 2.052 230 K HA -0.151 4.175 4.320 0.009 0.000 0.215 230 K C 2.433 178.960 176.600 -0.123 0.000 1.053 230 K CA 1.202 57.480 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 1.261 121.579 120.570 -0.420 0.000 2.118 231 I HA -0.300 3.876 4.170 0.009 0.000 0.241 231 I C 2.445 178.376 176.117 -0.310 0.000 1.070 231 I CA 1.257 62.053 61.300 -0.841 0.000 1.327 231 I CB -0.397 37.191 38.000 -0.687 0.000 1.034 231 I HN 0.032 nan 8.210 nan 0.000 0.405 232 L N 0.017 121.141 121.223 -0.165 0.000 2.042 232 L HA -0.279 4.066 4.340 0.009 0.000 0.210 232 L C 2.167 179.048 176.870 0.018 0.000 1.076 232 L CA 1.511 56.331 54.840 -0.035 0.000 0.749 232 L CB -0.978 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 4.470 4.640 0.009 0.000 0.200 233 D C 2.111 178.442 176.300 0.052 0.000 0.992 233 D CA 1.468 55.493 54.000 0.043 0.000 0.854 233 D CB 0.021 40.838 40.800 0.029 0.000 0.936 233 D HN 0.256 nan 8.370 nan 0.000 0.462 234 V N 1.823 121.755 119.914 0.031 0.000 2.326 234 V HA -0.124 4.001 4.120 0.009 0.000 0.237 234 V C 2.561 178.736 176.094 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 31.383 31.823 -0.015 0.000 0.675 234 V HN 0.158 nan 8.190 nan 0.000 0.470 235 I N -0.153 120.503 120.570 0.144 0.000 2.567 235 I HA 0.306 4.481 4.170 0.009 0.000 0.257 235 I C 1.055 177.240 176.117 0.113 0.000 1.184 235 I CA 1.053 62.442 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 1.593 110.447 108.800 0.091 0.000 2.716 236 G HA2 -0.212 3.753 3.960 0.009 0.000 0.686 236 G HA3 -0.212 3.753 3.960 0.009 0.000 0.686 236 G C -0.813 174.122 174.900 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 4.137 125.395 121.223 0.058 0.000 2.698 237 L HA 0.310 4.655 4.340 0.009 0.000 0.272 237 L C -0.290 176.581 176.870 0.002 0.000 1.154 237 L CA -0.564 54.306 54.840 0.049 0.000 0.964 237 L CB -0.194 41.902 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 -0.119 177.146 177.300 -0.057 0.000 1.258 238 P CA -0.342 62.679 63.100 -0.131 0.000 0.802 238 P CB 0.305 31.730 31.700 -0.459 0.000 1.040 239 G N -0.346 108.428 108.800 -0.044 0.000 2.444 239 G HA2 0.079 4.044 3.960 0.009 0.000 0.268 239 G HA3 0.079 4.044 3.960 0.009 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 0.320 120.514 120.200 -0.011 0.000 2.187 240 E HA -0.239 4.116 4.350 0.009 0.000 0.199 240 E C 2.214 178.835 176.600 0.034 0.000 1.004 240 E CA 2.152 58.546 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 4.278 4.350 0.009 0.000 0.196 241 E C 0.731 177.356 176.600 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 -0.437 119.985 120.400 0.038 0.000 2.449 242 D HA -0.000 4.645 4.640 0.009 0.000 0.210 242 D C -0.298 176.014 176.300 0.019 0.000 1.094 242 D CA -0.038 53.970 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 3.653 124.864 121.300 -0.149 0.000 2.381 243 W HA 0.290 4.954 4.660 0.007 0.000 0.329 243 W C -2.332 174.180 176.519 -0.011 0.000 1.157 243 W CA -1.559 55.723 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 4.131 4.340 0.009 0.000 0.215 245 R C 1.812 178.175 176.300 0.105 0.000 1.106 245 R CA 2.562 58.726 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 -0.173 120.275 120.400 0.081 0.000 2.600 246 D HA -0.258 4.388 4.640 0.009 0.000 0.194 246 D C 0.164 176.521 176.300 0.094 0.000 1.040 246 D CA 2.189 56.233 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 -0.034 119.955 119.914 0.125 0.000 3.202 247 V HA -0.203 3.922 4.120 0.009 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 0.002 31.999 31.823 0.291 0.000 0.838 247 V HN 0.469 nan 8.190 nan 0.000 0.434 248 A N 6.624 129.521 122.820 0.128 0.000 1.969 248 A HA 0.091 4.417 4.320 0.009 0.000 0.218 248 A C 1.003 178.657 177.584 0.118 0.000 1.169 248 A CA 1.164 53.259 52.037 0.097 0.000 0.635 248 A CB -0.144 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 4.639 4.340 0.009 0.000 0.272 249 L C -2.366 174.767 176.870 0.438 0.000 1.050 249 L CA -2.070 52.957 54.840 0.311 0.000 0.893 249 L CB 1.493 43.857 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 -0.619 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 1.512 121.102 120.500 -1.516 0.000 2.133 251 R HA -0.229 4.117 4.340 0.009 0.000 0.247 251 R C 2.263 178.208 176.300 -0.592 0.000 1.151 251 R CA 2.442 57.638 56.100 -1.508 0.000 0.971 251 R CB -0.473 29.210 30.300 -1.029 0.000 0.866 251 R HN 0.568 nan 8.270 nan 0.000 0.447 252 Q N -0.997 118.538 119.800 -0.441 0.000 2.364 252 Q HA -0.075 4.271 4.340 0.009 0.000 0.209 252 Q C 1.716 177.520 176.000 -0.326 0.000 0.977 252 Q CA 1.313 56.935 55.803 -0.301 0.000 0.885 252 Q CB -0.155 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 0.273 122.833 122.820 -0.433 0.000 2.119 253 A HA 0.102 4.427 4.320 0.009 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 -1.490 118.327 119.950 -0.220 0.000 2.556 254 F HA 0.471 5.002 4.527 0.007 0.000 0.327 254 F C 0.838 176.546 175.800 -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 -0.386 118.774 119.070 0.149 0.000 2.597 255 H HA 0.086 4.646 4.556 0.008 0.000 0.370 255 H C 0.819 176.189 175.328 0.070 0.000 1.281 255 H CA 0.386 56.476 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 0.653 nan 8.280 nan 0.000 0.607 256 S N 0.564 116.381 115.700 0.195 0.000 2.421 256 S HA -0.068 4.407 4.470 0.009 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 2.783 123.242 120.400 0.100 0.000 4.087 257 K HA -0.127 4.198 4.320 0.009 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 -1.563 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 0.333 116.065 115.700 0.052 0.000 3.762 258 S HA -0.226 4.249 4.470 0.009 0.000 0.627 258 S C 0.213 174.853 174.600 0.066 0.000 2.389 258 S CA 1.289 59.524 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 -0.186 122.683 122.820 0.081 0.000 1.888 259 A HA 0.350 4.675 4.320 0.009 0.000 0.234 259 A C -0.379 177.272 177.584 0.112 0.000 2.715 259 A CA -0.193 51.899 52.037 0.091 0.000 2.097 259 A CB -0.687 18.355 19.000 0.070 0.000 0.367 259 A HN 0.494 nan 8.150 nan 0.000 0.946 260 Q N 1.569 121.463 119.800 0.157 0.000 2.326 260 Q HA 0.109 4.455 4.340 0.009 0.000 0.314 260 Q C -1.919 174.209 176.000 0.213 0.000 1.091 260 Q CA -0.388 55.538 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 0.349 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 3.879 4.170 0.009 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 37.408 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 4.072 4.350 0.009 0.000 0.199 263 E C 1.631 178.062 176.600 -0.281 0.000 1.023 263 E CA 1.310 57.593 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 4.403 4.320 0.009 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 -0.674 0.000 1.138 264 K CB 0.092 32.136 32.500 -0.761 0.000 0.860 264 K HN 0.021 nan 8.250 nan 0.000 0.515 265 F N -0.264 119.616 119.950 -0.115 0.000 2.268 265 F HA 0.173 4.705 4.527 0.008 0.000 0.262 265 F C 0.631 176.337 175.800 -0.157 0.000 0.910 265 F CA -0.658 57.261 58.000 -0.136 0.000 1.142 265 F CB 0.334 39.234 39.000 -0.166 0.000 1.229 265 F HN -0.288 nan 8.300 nan 0.000 0.781 266 V N 3.323 123.235 119.914 -0.004 0.000 2.055 266 V HA 0.117 4.243 4.120 0.009 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 29.936 31.823 -0.302 0.000 1.465 266 V HN 0.387 nan 8.190 nan 0.000 0.502 267 T N -0.174 114.327 114.554 -0.089 0.000 2.905 267 T HA 0.108 4.463 4.350 0.009 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 0.145 68.995 68.868 -0.029 0.000 0.987 267 T HN 0.733 nan 8.240 nan 0.000 0.535 268 D N -0.806 119.540 120.400 -0.090 0.000 3.077 268 D HA -0.157 4.488 4.640 0.009 0.000 0.212 268 D C 0.210 176.439 176.300 -0.118 0.000 1.125 268 D CA 0.931 54.912 54.000 -0.031 0.000 0.970 268 D CB -1.615 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 4.243 4.170 0.009 0.000 0.288 269 I C 0.712 176.650 176.117 -0.298 0.000 1.148 269 I CA -0.004 60.755 61.300 -0.901 0.000 1.315 269 I CB 0.500 37.719 38.000 -1.303 0.000 1.426 269 I HN 0.060 nan 8.210 nan 0.000 0.615 270 D N 3.402 123.715 120.400 -0.144 0.000 2.440 270 D HA 0.088 4.733 4.640 0.009 0.000 0.258 270 D C 0.276 176.552 176.300 -0.039 0.000 1.092 270 D CA -0.535 53.461 54.000 -0.007 0.000 1.016 270 D CB 1.307 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 -0.378 119.824 120.200 0.004 0.000 2.051 271 E HA -0.126 4.230 4.350 0.009 0.000 0.192 271 E C 2.134 178.763 176.600 0.048 0.000 0.991 271 E CA 0.620 57.022 56.400 0.003 0.000 0.799 271 E CB 0.014 29.721 29.700 0.011 0.000 0.748 271 E HN 0.431 nan 8.360 nan 0.000 0.449 272 L N -0.103 121.196 121.223 0.127 0.000 2.191 272 L HA -0.092 4.253 4.340 0.009 0.000 0.212 272 L C 2.378 179.395 176.870 0.245 0.000 1.103 272 L CA 1.022 56.007 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 -0.654 108.203 108.800 0.096 0.000 2.395 273 G HA2 -0.224 3.741 3.960 0.009 0.000 0.214 273 G HA3 -0.224 3.741 3.960 0.009 0.000 0.214 273 G C 1.595 176.332 174.900 -0.271 0.000 1.177 273 G CA 0.332 45.291 45.100 -0.235 0.000 0.794 273 G HN 0.188 nan 8.290 nan 0.000 0.532 274 K N 0.347 120.605 120.400 -0.237 0.000 2.089 274 K HA -0.240 4.085 4.320 0.009 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 0.294 120.676 120.400 -0.030 0.000 2.092 275 D HA -0.190 4.455 4.640 0.009 0.000 0.193 275 D C 1.916 178.212 176.300 -0.006 0.000 0.994 275 D CA 1.033 55.067 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 0.155 121.261 121.223 -0.194 0.000 2.046 276 L HA -0.042 4.303 4.340 0.009 0.000 0.208 276 L C 2.207 179.025 176.870 -0.086 0.000 1.077 276 L CA 1.344 55.970 54.840 -0.357 0.000 0.747 276 L CB -1.141 40.510 42.059 -0.681 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 4.101 4.340 0.009 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 -0.970 40.861 42.059 -0.380 0.000 0.889 277 L HN 0.307 nan 8.230 nan 0.000 0.433 278 L N -0.842 120.331 121.223 -0.083 0.000 2.191 278 L HA -0.222 4.123 4.340 0.009 0.000 0.212 278 L C 2.491 179.364 176.870 0.004 0.000 1.103 278 L CA 1.231 56.052 54.840 -0.031 0.000 0.769 278 L CB -0.612 41.444 42.059 -0.005 0.000 0.908 278 L HN 0.301 nan 8.230 nan 0.000 0.438 279 K N -0.896 119.508 120.400 0.007 0.000 2.283 279 K HA -0.085 4.240 4.320 0.009 0.000 0.202 279 K C 2.028 178.653 176.600 0.043 0.000 1.048 279 K CA 0.892 57.205 56.287 0.042 0.000 0.948 279 K CB -0.051 32.484 32.500 0.059 0.000 0.742 279 K HN 0.393 nan 8.250 nan 0.000 0.458 280 C N -0.230 119.070 119.300 0.000 0.000 2.602 280 C HA 0.092 4.557 4.460 0.009 0.000 0.282 280 C C 1.307 176.242 174.990 -0.092 0.000 1.313 280 C CA -0.315 58.690 59.018 -0.021 0.000 1.699 280 C CB -0.389 27.316 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 4.406 4.340 0.009 0.000 0.261 281 L C 0.986 177.911 176.870 0.091 0.000 1.313 281 L CA 0.886 55.456 54.840 -0.449 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 4.542 4.350 0.009 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 0.648 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 3.489 123.549 119.950 0.184 0.000 2.085 283 F HA -0.142 4.390 4.527 0.008 0.000 0.299 283 F C 1.207 176.936 175.800 -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 1.729 120.619 118.700 0.318 0.000 2.405 284 N HA 0.058 4.803 4.740 0.009 0.000 0.260 284 N C -1.779 173.787 175.510 0.094 0.000 1.152 284 N CA -1.955 51.206 53.050 0.185 0.000 0.948 284 N CB 0.841 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 -0.153 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 1.078 64.185 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 0.865 123.702 122.820 0.028 0.000 1.929 286 A HA -0.100 4.225 4.320 0.009 0.000 0.216 286 A C 1.875 179.486 177.584 0.046 0.000 1.176 286 A CA 1.145 53.199 52.037 0.029 0.000 0.628 286 A CB -0.821 18.194 19.000 0.026 0.000 0.816 286 A HN 0.166 nan 8.150 nan 0.000 0.444 287 K N -0.058 120.377 120.400 0.059 0.000 2.745 287 K HA 0.133 4.458 4.320 0.009 0.000 0.223 287 K C 0.151 176.803 176.600 0.086 0.000 1.057 287 K CA -0.093 56.236 56.287 0.070 0.000 1.217 287 K CB -0.019 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 1.549 122.100 120.500 0.085 0.000 2.562 288 R HA 0.297 4.642 4.340 0.009 0.000 0.298 288 R C -0.261 176.096 176.300 0.094 0.000 0.961 288 R CA -0.632 55.529 56.100 0.102 0.000 0.881 288 R CB 1.052 31.423 30.300 0.118 0.000 1.159 288 R HN 0.141 nan 8.270 nan 0.000 0.450 289 I N 2.543 123.172 120.570 0.099 0.000 3.003 289 I HA -0.104 4.071 4.170 0.009 0.000 0.294 289 I C 0.181 176.365 176.117 0.112 0.000 1.237 289 I CA 0.869 62.234 61.300 0.108 0.000 1.417 289 I CB 0.851 38.916 38.000 0.108 0.000 1.340 289 I HN 0.726 nan 8.210 nan 0.000 0.594 290 S N 4.902 120.682 115.700 0.133 0.000 2.646 290 S HA 0.540 5.015 4.470 0.009 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 2.636 125.577 122.820 0.200 0.000 1.845 291 A HA -0.018 4.307 4.320 0.009 0.000 0.215 291 A C 1.940 179.609 177.584 0.142 0.000 1.195 291 A CA 1.876 54.007 52.037 0.157 0.000 0.616 291 A CB -1.742 17.372 19.000 0.191 0.000 0.832 291 A HN 1.126 nan 8.150 nan 0.000 0.443 292 Y N 1.885 122.228 120.300 0.071 0.000 2.062 292 Y HA -0.346 4.209 4.550 0.009 0.000 0.276 292 Y C 2.702 178.651 175.900 0.081 0.000 1.189 292 Y CA 2.428 60.564 58.100 0.059 0.000 1.130 292 Y CB -0.428 38.071 38.460 0.064 0.000 0.959 292 Y HN 0.336 nan 8.280 nan 0.000 0.499 293 S N 0.527 116.383 115.700 0.259 0.000 2.355 293 S HA -0.171 4.304 4.470 0.009 0.000 0.222 293 S C 2.312 177.009 174.600 0.163 0.000 1.031 293 S CA 0.994 59.311 58.200 0.195 0.000 0.993 293 S CB -1.090 62.256 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 4.212 4.320 0.009 0.000 0.220 294 A C 2.088 179.885 177.584 0.355 0.000 1.177 294 A CA 1.375 53.540 52.037 0.214 0.000 0.636 294 A CB -0.814 18.265 19.000 0.133 0.000 0.815 294 A HN 0.365 nan 8.150 nan 0.000 0.449 295 L N -0.062 121.251 121.223 0.149 0.000 2.079 295 L HA -0.081 4.264 4.340 0.009 0.000 0.210 295 L C 2.292 179.316 176.870 0.257 0.000 1.081 295 L CA 2.259 57.111 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 -2.095 113.708 115.700 0.171 0.000 2.593 296 S HA -0.000 4.475 4.470 0.009 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 2.532 121.772 119.070 0.282 0.000 2.871 297 H HA 0.057 4.618 4.556 0.009 0.000 0.355 297 H C -2.326 173.094 175.328 0.153 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 -0.080 nan 8.280 nan 0.000 0.604 298 P HA -0.108 nan 4.420 nan 0.000 0.236 298 P C 0.602 177.949 177.300 0.077 0.000 1.172 298 P CA 0.744 63.782 63.100 -0.103 0.000 0.759 298 P CB -0.374 31.182 31.700 -0.241 0.000 0.843 299 Y N -0.247 120.117 120.300 0.108 0.000 2.395 299 Y HA 0.033 4.589 4.550 0.009 0.000 0.293 299 Y C 0.518 176.239 175.900 -0.298 0.000 1.123 299 Y CA 0.863 58.865 58.100 -0.163 0.000 1.227 299 Y CB -0.280 37.907 38.460 -0.455 0.000 1.012 299 Y HN -0.196 nan 8.280 nan 0.000 0.552 300 F N 1.755 121.836 119.950 0.218 0.000 2.461 300 F HA 0.387 4.919 4.527 0.008 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 -0.439 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 4.345 4.340 0.009 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